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 1yn4_1_A DATA FIRST_RESID 43 DATA SEQUENCE GKHTVPYTIS VDGITALHRT YFVFPENKKV LYQEIDSKVK NELASQRGVT DATA SEQUENCE TEKINNAQTA TYTLTLNDGN KKVVNLKKND DAKNSIDPST IKQIQIVVK 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 43 G C 0.000 174.940 174.900 0.066 0.000 0.946 43 G CA 0.000 45.127 45.100 0.045 0.000 0.502 44 K N 0.819 121.264 120.400 0.076 0.000 2.426 44 K HA 0.527 4.853 4.320 0.009 0.000 0.254 44 K C -1.665 175.027 176.600 0.154 0.000 0.936 44 K CA -0.844 55.505 56.287 0.103 0.000 0.801 44 K CB 2.295 34.828 32.500 0.055 0.000 1.139 44 K HN 0.268 nan 8.250 nan 0.000 0.424 45 H N 1.561 120.702 119.070 0.117 0.000 2.552 45 H HA 0.183 4.745 4.556 0.009 0.000 0.311 45 H C -0.670 174.780 175.328 0.204 0.000 1.071 45 H CA -0.269 55.868 56.048 0.147 0.000 1.307 45 H CB 0.736 30.597 29.762 0.166 0.000 1.416 45 H HN 0.585 nan 8.280 nan 0.000 0.464 46 T N 2.400 116.818 114.554 -0.226 0.000 2.845 46 T HA 0.531 4.887 4.350 0.009 0.000 0.288 46 T C -0.505 174.115 174.700 -0.134 0.000 0.980 46 T CA -0.903 61.137 62.100 -0.099 0.000 1.071 46 T CB 1.218 70.005 68.868 -0.134 0.000 0.941 46 T HN 0.300 nan 8.240 nan 0.000 0.487 47 V N 5.251 125.291 119.914 0.210 0.000 2.419 47 V HA 0.414 4.540 4.120 0.009 0.000 0.287 47 V C -2.280 174.004 176.094 0.316 0.000 1.017 47 V CA -2.070 60.400 62.300 0.283 0.000 0.844 47 V CB 1.544 33.654 31.823 0.478 0.000 1.011 47 V HN 0.840 nan 8.190 nan 0.000 0.429 48 P HA 0.244 nan 4.420 nan 0.000 0.271 48 P C -1.468 175.774 177.300 -0.098 0.000 1.216 48 P CA 0.143 63.077 63.100 -0.276 0.000 0.776 48 P CB 0.677 32.181 31.700 -0.326 0.000 0.881 49 Y N -0.990 119.105 120.300 -0.343 0.000 2.562 49 Y HA 0.760 5.313 4.550 0.004 0.000 0.345 49 Y C -0.828 174.944 175.900 -0.214 0.000 1.045 49 Y CA -1.091 56.880 58.100 -0.215 0.000 1.028 49 Y CB 1.243 39.524 38.460 -0.299 0.000 1.297 49 Y HN 0.505 nan 8.280 nan 0.000 0.463 50 T N 0.764 115.341 114.554 0.037 0.000 2.906 50 T HA 0.794 5.149 4.350 0.009 0.000 0.295 50 T C -1.153 173.622 174.700 0.124 0.000 1.061 50 T CA -0.729 61.361 62.100 -0.018 0.000 1.000 50 T CB 1.760 70.615 68.868 -0.021 0.000 1.103 50 T HN 0.766 nan 8.240 nan 0.000 0.486 51 I N 1.897 122.515 120.570 0.080 0.000 2.436 51 I HA 0.515 4.691 4.170 0.009 0.000 0.289 51 I C -0.186 175.964 176.117 0.054 0.000 1.010 51 I CA -0.777 60.583 61.300 0.100 0.000 1.098 51 I CB 2.089 40.155 38.000 0.111 0.000 1.266 51 I HN 0.734 nan 8.210 nan 0.000 0.434 52 S N 5.841 121.579 115.700 0.062 0.000 2.519 52 S HA 0.730 5.206 4.470 0.009 0.000 0.309 52 S C -0.983 173.643 174.600 0.043 0.000 1.100 52 S CA -0.440 57.786 58.200 0.044 0.000 1.059 52 S CB 1.195 64.423 63.200 0.046 0.000 1.008 52 S HN 0.321 nan 8.310 nan 0.000 0.478 53 V N 4.965 124.897 119.914 0.030 0.000 2.525 53 V HA 0.432 4.557 4.120 0.009 0.000 0.299 53 V C -0.700 175.407 176.094 0.021 0.000 1.034 53 V CA -0.741 61.576 62.300 0.028 0.000 0.863 53 V CB 1.610 33.449 31.823 0.026 0.000 0.999 53 V HN 1.029 nan 8.190 nan 0.000 0.423 54 D N 4.042 124.454 120.400 0.021 0.000 2.723 54 D HA -0.190 4.455 4.640 0.009 0.000 0.236 54 D C 1.280 177.589 176.300 0.015 0.000 1.138 54 D CA 1.631 55.640 54.000 0.016 0.000 0.676 54 D CB -0.977 39.831 40.800 0.013 0.000 1.069 54 D HN 1.519 nan 8.370 nan 0.000 0.430 55 G N -0.746 108.065 108.800 0.018 0.000 2.153 55 G HA2 -0.314 3.652 3.960 0.009 0.000 0.252 55 G HA3 -0.314 3.652 3.960 0.009 0.000 0.252 55 G C 0.350 175.259 174.900 0.015 0.000 0.994 55 G CA 0.562 45.672 45.100 0.017 0.000 0.698 55 G HN 0.569 nan 8.290 nan 0.000 0.521 56 I N 0.366 120.944 120.570 0.013 0.000 2.785 56 I HA 0.696 4.871 4.170 0.009 0.000 0.302 56 I C 0.270 176.388 176.117 0.003 0.000 1.069 56 I CA -0.525 60.779 61.300 0.007 0.000 1.045 56 I CB 2.588 40.589 38.000 0.001 0.000 1.236 56 I HN 0.229 nan 8.210 nan 0.000 0.429 57 T N 0.605 115.153 114.554 -0.009 0.000 2.886 57 T HA 0.807 5.162 4.350 0.009 0.000 0.292 57 T C -0.194 174.449 174.700 -0.095 0.000 1.012 57 T CA -0.465 61.616 62.100 -0.032 0.000 0.982 57 T CB 2.227 71.092 68.868 -0.005 0.000 1.018 57 T HN 0.683 nan 8.240 nan 0.000 0.451 58 A N 3.210 125.947 122.820 -0.139 0.000 2.759 58 A HA 0.703 5.028 4.320 0.009 0.000 0.214 58 A C 0.619 177.980 177.584 -0.373 0.000 2.342 58 A CA -0.571 51.348 52.037 -0.197 0.000 1.364 58 A CB -0.524 18.407 19.000 -0.115 0.000 1.221 58 A HN 0.850 nan 8.150 nan 0.000 0.468 59 L N 1.606 122.665 121.223 -0.273 0.000 2.506 59 L HA 0.151 4.497 4.340 0.009 0.000 0.281 59 L C 0.121 176.756 176.870 -0.392 0.000 1.228 59 L CA -0.029 54.635 54.840 -0.294 0.000 0.850 59 L CB -0.072 41.887 42.059 -0.166 0.000 1.110 59 L HN 0.536 nan 8.230 nan 0.000 0.496 60 H N 1.870 120.864 119.070 -0.127 0.000 2.676 60 H HA 0.381 4.944 4.556 0.011 0.000 0.352 60 H C -0.114 175.091 175.328 -0.206 0.000 1.193 60 H CA -0.947 55.006 56.048 -0.159 0.000 1.243 60 H CB 1.195 30.894 29.762 -0.104 0.000 1.751 60 H HN 0.389 nan 8.280 nan 0.000 0.567 61 R N 0.704 121.145 120.500 -0.099 0.000 2.965 61 R HA -0.119 4.226 4.340 0.009 0.000 0.245 61 R C -0.504 175.608 176.300 -0.314 0.000 0.861 61 R CA 0.804 56.767 56.100 -0.229 0.000 0.614 61 R CB -1.703 28.604 30.300 0.011 0.000 1.229 61 R HN 0.729 nan 8.270 nan 0.000 0.503 62 T N -1.620 112.530 114.554 -0.674 0.000 2.855 62 T HA 0.698 5.054 4.350 0.009 0.000 0.281 62 T C -0.514 173.578 174.700 -1.012 0.000 1.007 62 T CA -0.782 60.894 62.100 -0.706 0.000 1.009 62 T CB 1.638 69.921 68.868 -0.974 0.000 0.983 62 T HN 0.234 nan 8.240 nan 0.000 0.455 63 Y N 0.143 120.235 120.300 -0.347 0.000 2.524 63 Y HA 0.608 5.166 4.550 0.013 0.000 0.347 63 Y C -0.441 175.491 175.900 0.053 0.000 1.005 63 Y CA -1.815 56.215 58.100 -0.117 0.000 1.025 63 Y CB 1.582 40.004 38.460 -0.063 0.000 1.275 63 Y HN 0.689 nan 8.280 nan 0.000 0.460 64 F N 0.973 121.168 119.950 0.408 0.000 2.378 64 F HA 0.693 5.224 4.527 0.007 0.000 0.325 64 F C -0.213 175.574 175.800 -0.021 0.000 1.097 64 F CA -0.999 57.045 58.000 0.072 0.000 1.079 64 F CB 1.274 40.270 39.000 -0.005 0.000 1.240 64 F HN 0.037 nan 8.300 nan 0.000 0.519 65 V N 2.569 122.441 119.914 -0.070 0.000 2.638 65 V HA 0.428 4.554 4.120 0.009 0.000 0.306 65 V C -1.011 174.882 176.094 -0.335 0.000 1.052 65 V CA -0.910 61.343 62.300 -0.079 0.000 0.885 65 V CB 1.787 33.592 31.823 -0.031 0.000 0.999 65 V HN 0.482 nan 8.190 nan 0.000 0.424 66 F N 5.054 125.082 119.950 0.130 0.000 2.565 66 F HA 0.620 5.151 4.527 0.008 0.000 0.313 66 F C -2.281 173.574 175.800 0.092 0.000 1.091 66 F CA -2.467 55.592 58.000 0.098 0.000 0.915 66 F CB 2.566 41.630 39.000 0.108 0.000 1.208 66 F HN 0.277 nan 8.300 nan 0.000 0.453 67 P HA 0.022 nan 4.420 nan 0.000 0.271 67 P C -0.518 176.863 177.300 0.134 0.000 1.216 67 P CA -0.123 63.062 63.100 0.141 0.000 0.771 67 P CB 0.726 32.480 31.700 0.090 0.000 0.864 68 E N 2.601 122.864 120.200 0.105 0.000 2.442 68 E HA -0.061 4.294 4.350 0.009 0.000 0.262 68 E C 0.752 177.356 176.600 0.007 0.000 1.004 68 E CA 0.388 56.822 56.400 0.056 0.000 0.928 68 E CB -0.217 29.514 29.700 0.052 0.000 0.937 68 E HN 0.417 nan 8.360 nan 0.000 0.446 69 N N -0.118 118.555 118.700 -0.044 0.000 2.702 69 N HA -0.243 4.502 4.740 0.009 0.000 0.255 69 N C -0.385 175.103 175.510 -0.036 0.000 0.983 69 N CA 1.636 54.653 53.050 -0.055 0.000 0.768 69 N CB -1.389 37.074 38.487 -0.040 0.000 0.918 69 N HN 0.558 nan 8.380 nan 0.000 0.540 70 K N -0.274 120.108 120.400 -0.031 0.000 2.559 70 K HA 0.635 4.960 4.320 0.009 0.000 0.249 70 K C 0.355 176.931 176.600 -0.039 0.000 0.958 70 K CA -0.051 56.226 56.287 -0.016 0.000 0.901 70 K CB 0.706 33.215 32.500 0.014 0.000 1.124 70 K HN 0.563 nan 8.250 nan 0.000 0.437 71 K N 0.523 120.893 120.400 -0.050 0.000 2.485 71 K HA 0.572 4.897 4.320 0.009 0.000 0.277 71 K C 0.504 177.067 176.600 -0.062 0.000 0.990 71 K CA 0.445 56.688 56.287 -0.073 0.000 0.994 71 K CB 0.069 32.536 32.500 -0.056 0.000 0.906 71 K HN 1.839 nan 8.250 nan 0.000 0.488 72 V N -1.053 118.799 119.914 -0.104 0.000 3.102 72 V HA 0.763 4.888 4.120 0.009 0.000 0.312 72 V C -0.146 175.888 176.094 -0.100 0.000 1.135 72 V CA -1.325 60.929 62.300 -0.076 0.000 1.022 72 V CB 1.684 33.469 31.823 -0.063 0.000 1.056 72 V HN 0.731 nan 8.190 nan 0.000 0.436 73 L N 1.431 122.632 121.223 -0.036 0.000 2.375 73 L HA 0.392 4.737 4.340 0.009 0.000 0.271 73 L C 0.961 177.840 176.870 0.015 0.000 1.107 73 L CA -0.502 54.348 54.840 0.017 0.000 0.806 73 L CB 0.728 42.819 42.059 0.053 0.000 1.146 73 L HN 0.787 nan 8.230 nan 0.000 0.447 74 Y N 1.013 121.321 120.300 0.013 0.000 2.256 74 Y HA -0.318 4.237 4.550 0.008 0.000 0.288 74 Y C 2.837 178.770 175.900 0.054 0.000 1.155 74 Y CA 1.905 60.031 58.100 0.044 0.000 1.203 74 Y CB -0.583 37.909 38.460 0.054 0.000 0.980 74 Y HN 0.813 nan 8.280 nan 0.000 0.530 75 Q N 0.868 120.776 119.800 0.179 0.000 2.197 75 Q HA -0.262 4.084 4.340 0.009 0.000 0.207 75 Q C 1.844 177.880 176.000 0.059 0.000 0.984 75 Q CA 2.004 57.872 55.803 0.108 0.000 0.869 75 Q CB -0.875 27.907 28.738 0.073 0.000 0.906 75 Q HN 0.715 nan 8.270 nan 0.000 0.426 76 E N -0.196 120.028 120.200 0.040 0.000 2.072 76 E HA -0.044 4.311 4.350 0.009 0.000 0.191 76 E C 2.097 178.682 176.600 -0.026 0.000 0.985 76 E CA 1.085 57.492 56.400 0.011 0.000 0.801 76 E CB -0.153 29.567 29.700 0.033 0.000 0.750 76 E HN 0.740 nan 8.360 nan 0.000 0.452 77 I N 1.706 122.261 120.570 -0.025 0.000 2.252 77 I HA -0.235 3.941 4.170 0.009 0.000 0.245 77 I C 1.778 177.754 176.117 -0.234 0.000 1.102 77 I CA 0.852 62.065 61.300 -0.144 0.000 1.385 77 I CB -0.277 37.642 38.000 -0.135 0.000 1.064 77 I HN 0.004 nan 8.210 nan 0.000 0.414 78 D N 0.393 120.787 120.400 -0.011 0.000 2.123 78 D HA -0.201 4.444 4.640 0.009 0.000 0.196 78 D C 2.277 178.547 176.300 -0.050 0.000 0.992 78 D CA 1.612 55.646 54.000 0.057 0.000 0.833 78 D CB -0.277 40.619 40.800 0.159 0.000 0.954 78 D HN 0.189 nan 8.370 nan 0.000 0.455 79 S N -0.003 115.661 115.700 -0.060 0.000 2.356 79 S HA -0.151 4.325 4.470 0.009 0.000 0.223 79 S C 1.760 176.279 174.600 -0.133 0.000 1.032 79 S CA 1.130 59.288 58.200 -0.070 0.000 1.005 79 S CB 0.034 63.203 63.200 -0.051 0.000 0.867 79 S HN 0.142 nan 8.310 nan 0.000 0.449 80 K N 0.279 120.528 120.400 -0.252 0.000 2.097 80 K HA -0.037 4.288 4.320 0.009 0.000 0.206 80 K C 2.055 178.465 176.600 -0.317 0.000 1.049 80 K CA 1.420 57.486 56.287 -0.369 0.000 0.933 80 K CB -0.363 31.662 32.500 -0.791 0.000 0.717 80 K HN 0.258 nan 8.250 nan 0.000 0.442 81 V N 1.883 121.573 119.914 -0.374 0.000 2.307 81 V HA -0.251 3.874 4.120 0.009 0.000 0.245 81 V C 2.016 178.079 176.094 -0.052 0.000 1.045 81 V CA 1.732 63.912 62.300 -0.200 0.000 1.024 81 V CB -0.340 31.301 31.823 -0.302 0.000 0.651 81 V HN 0.295 nan 8.190 nan 0.000 0.449 82 K N 0.125 120.501 120.400 -0.041 0.000 2.147 82 K HA -0.177 4.148 4.320 0.009 0.000 0.205 82 K C 2.155 178.757 176.600 0.003 0.000 1.049 82 K CA 1.285 57.574 56.287 0.003 0.000 0.936 82 K CB -0.352 32.154 32.500 0.010 0.000 0.722 82 K HN 0.405 nan 8.250 nan 0.000 0.446 83 N N 1.346 120.037 118.700 -0.014 0.000 2.043 83 N HA -0.189 4.557 4.740 0.009 0.000 0.193 83 N C 1.509 177.033 175.510 0.024 0.000 1.037 83 N CA 1.441 54.491 53.050 0.000 0.000 0.851 83 N CB 0.166 38.646 38.487 -0.011 0.000 1.027 83 N HN 0.141 nan 8.380 nan 0.000 0.422 84 E N 0.994 121.216 120.200 0.037 0.000 2.107 84 E HA -0.050 4.306 4.350 0.009 0.000 0.191 84 E C 2.289 178.925 176.600 0.061 0.000 0.982 84 E CA 0.186 56.622 56.400 0.061 0.000 0.809 84 E CB -0.417 29.314 29.700 0.052 0.000 0.756 84 E HN 0.433 nan 8.360 nan 0.000 0.459 85 L N 0.456 121.711 121.223 0.052 0.000 2.042 85 L HA -0.204 4.141 4.340 0.009 0.000 0.210 85 L C 2.405 179.298 176.870 0.039 0.000 1.076 85 L CA 1.332 56.203 54.840 0.053 0.000 0.749 85 L CB -0.397 41.693 42.059 0.052 0.000 0.893 85 L HN 0.083 nan 8.230 nan 0.000 0.432 86 A N -0.355 122.484 122.820 0.032 0.000 1.872 86 A HA -0.189 4.137 4.320 0.009 0.000 0.214 86 A C 2.505 180.103 177.584 0.023 0.000 1.187 86 A CA 1.772 53.823 52.037 0.024 0.000 0.614 86 A CB -0.687 18.324 19.000 0.019 0.000 0.826 86 A HN 0.505 nan 8.150 nan 0.000 0.442 87 S N -0.564 115.152 115.700 0.026 0.000 2.387 87 S HA -0.184 4.291 4.470 0.009 0.000 0.226 87 S C 1.912 176.526 174.600 0.023 0.000 1.026 87 S CA 1.412 59.627 58.200 0.024 0.000 0.972 87 S CB -0.413 62.804 63.200 0.029 0.000 0.814 87 S HN 0.665 nan 8.310 nan 0.000 0.477 88 Q N -0.274 119.545 119.800 0.032 0.000 2.297 88 Q HA 0.272 4.618 4.340 0.009 0.000 0.203 88 Q C 1.630 177.639 176.000 0.014 0.000 0.931 88 Q CA 0.404 56.221 55.803 0.023 0.000 0.885 88 Q CB 0.219 28.980 28.738 0.038 0.000 0.991 88 Q HN 0.315 nan 8.270 nan 0.000 0.498 89 R N -0.901 119.612 120.500 0.021 0.000 2.509 89 R HA 0.177 4.522 4.340 0.009 0.000 0.297 89 R C 0.495 176.805 176.300 0.016 0.000 0.951 89 R CA 0.571 56.681 56.100 0.016 0.000 1.103 89 R CB 1.261 31.575 30.300 0.023 0.000 1.283 89 R HN 0.335 nan 8.270 nan 0.000 0.534 90 G N 1.525 110.335 108.800 0.016 0.000 2.225 90 G HA2 -0.256 3.710 3.960 0.009 0.000 0.267 90 G HA3 -0.256 3.710 3.960 0.009 0.000 0.267 90 G C 0.086 174.996 174.900 0.017 0.000 1.024 90 G CA 0.475 45.584 45.100 0.014 0.000 0.784 90 G HN 0.134 nan 8.290 nan 0.000 0.507 91 V N 2.321 122.248 119.914 0.022 0.000 2.304 91 V HA 0.479 4.605 4.120 0.009 0.000 0.262 91 V C 1.242 177.350 176.094 0.024 0.000 1.061 91 V CA 0.158 62.473 62.300 0.024 0.000 0.872 91 V CB 0.417 32.258 31.823 0.031 0.000 1.077 91 V HN 0.674 nan 8.190 nan 0.000 0.480 92 T N 1.135 115.701 114.554 0.020 0.000 2.788 92 T HA 0.128 4.483 4.350 0.009 0.000 0.280 92 T C 1.438 176.150 174.700 0.020 0.000 0.984 92 T CA 0.104 62.215 62.100 0.018 0.000 0.972 92 T CB 1.043 69.919 68.868 0.014 0.000 1.039 92 T HN 0.458 nan 8.240 nan 0.000 0.530 93 T N 0.189 114.754 114.554 0.018 0.000 2.720 93 T HA -0.128 4.227 4.350 0.009 0.000 0.268 93 T C 1.770 176.480 174.700 0.017 0.000 1.037 93 T CA 1.560 63.672 62.100 0.019 0.000 1.144 93 T CB -0.418 68.460 68.868 0.016 0.000 0.864 93 T HN 0.777 nan 8.240 nan 0.000 0.444 94 E N 0.799 121.007 120.200 0.014 0.000 2.153 94 E HA -0.176 4.180 4.350 0.009 0.000 0.194 94 E C 1.931 178.539 176.600 0.014 0.000 0.988 94 E CA 0.920 57.327 56.400 0.012 0.000 0.811 94 E CB 0.060 29.766 29.700 0.010 0.000 0.746 94 E HN 0.269 nan 8.360 nan 0.000 0.466 95 K N 0.378 120.787 120.400 0.016 0.000 2.155 95 K HA -0.031 4.294 4.320 0.009 0.000 0.203 95 K C 2.274 178.886 176.600 0.020 0.000 1.052 95 K CA 0.503 56.800 56.287 0.017 0.000 0.948 95 K CB -0.227 32.283 32.500 0.018 0.000 0.728 95 K HN 0.293 nan 8.250 nan 0.000 0.448 96 I N 1.740 122.324 120.570 0.023 0.000 2.163 96 I HA -0.267 3.909 4.170 0.009 0.000 0.240 96 I C 1.844 177.974 176.117 0.021 0.000 1.081 96 I CA 0.955 62.272 61.300 0.027 0.000 1.353 96 I CB -0.353 37.667 38.000 0.034 0.000 1.054 96 I HN 0.142 nan 8.210 nan 0.000 0.407 97 N N 1.250 119.961 118.700 0.018 0.000 2.192 97 N HA -0.167 4.579 4.740 0.009 0.000 0.188 97 N C 1.144 176.661 175.510 0.011 0.000 1.013 97 N CA 1.212 54.270 53.050 0.013 0.000 0.863 97 N CB -0.452 38.042 38.487 0.011 0.000 0.990 97 N HN 0.417 nan 8.380 nan 0.000 0.430 98 N N 0.312 119.019 118.700 0.011 0.000 2.336 98 N HA 0.107 4.853 4.740 0.009 0.000 0.189 98 N C 0.087 175.604 175.510 0.011 0.000 1.113 98 N CA -0.058 52.998 53.050 0.010 0.000 0.858 98 N CB 0.443 38.935 38.487 0.009 0.000 0.970 98 N HN 0.135 nan 8.380 nan 0.000 0.471 99 A N 0.272 123.100 122.820 0.013 0.000 2.304 99 A HA 0.504 4.830 4.320 0.009 0.000 0.271 99 A C 1.453 179.044 177.584 0.012 0.000 1.091 99 A CA 0.216 52.261 52.037 0.014 0.000 0.812 99 A CB 0.304 19.316 19.000 0.020 0.000 1.056 99 A HN 0.273 nan 8.150 nan 0.000 0.489 100 Q N -0.038 119.769 119.800 0.011 0.000 2.046 100 Q HA 0.157 4.503 4.340 0.009 0.000 0.200 100 Q C 1.161 177.166 176.000 0.008 0.000 0.975 100 Q CA 2.072 57.880 55.803 0.008 0.000 0.836 100 Q CB -0.519 28.224 28.738 0.008 0.000 0.896 100 Q HN 1.236 nan 8.270 nan 0.000 0.428 101 T N -1.775 112.786 114.554 0.012 0.000 2.952 101 T HA 0.650 5.006 4.350 0.009 0.000 0.305 101 T C -2.008 172.705 174.700 0.022 0.000 1.064 101 T CA 0.100 62.208 62.100 0.012 0.000 1.008 101 T CB 1.524 70.399 68.868 0.011 0.000 1.078 101 T HN 0.967 nan 8.240 nan 0.000 0.459 102 A N 3.223 126.057 122.820 0.023 0.000 2.530 102 A HA 0.763 5.089 4.320 0.009 0.000 0.279 102 A C -0.089 177.520 177.584 0.041 0.000 1.109 102 A CA -0.349 51.713 52.037 0.041 0.000 0.763 102 A CB 0.862 19.888 19.000 0.044 0.000 1.257 102 A HN 1.232 nan 8.150 nan 0.000 0.424 103 T N -1.066 113.523 114.554 0.059 0.000 2.787 103 T HA 0.822 5.178 4.350 0.009 0.000 0.297 103 T C -0.939 173.847 174.700 0.144 0.000 1.221 103 T CA -0.584 61.536 62.100 0.034 0.000 1.006 103 T CB 1.376 70.230 68.868 -0.022 0.000 1.328 103 T HN 1.589 nan 8.240 nan 0.000 0.509 104 Y N -1.452 118.883 120.300 0.057 0.000 2.470 104 Y HA 0.763 5.316 4.550 0.005 0.000 0.341 104 Y C -0.946 175.002 175.900 0.079 0.000 1.021 104 Y CA -1.115 57.034 58.100 0.080 0.000 1.025 104 Y CB 1.452 39.970 38.460 0.097 0.000 1.266 104 Y HN 0.723 nan 8.280 nan 0.000 0.448 105 T N 5.658 120.364 114.554 0.254 0.000 2.770 105 T HA 0.525 4.880 4.350 0.009 0.000 0.283 105 T C -0.406 174.433 174.700 0.232 0.000 0.988 105 T CA -0.582 61.615 62.100 0.161 0.000 0.957 105 T CB 0.572 69.501 68.868 0.103 0.000 0.930 105 T HN 0.616 nan 8.240 nan 0.000 0.443 106 L N 3.183 124.535 121.223 0.214 0.000 2.292 106 L HA 0.453 4.799 4.340 0.009 0.000 0.284 106 L C 0.471 177.423 176.870 0.136 0.000 1.065 106 L CA -0.598 54.367 54.840 0.209 0.000 0.806 106 L CB 1.048 43.239 42.059 0.220 0.000 1.175 106 L HN 0.552 nan 8.230 nan 0.000 0.431 107 T N 4.362 118.991 114.554 0.125 0.000 2.770 107 T HA 0.457 4.813 4.350 0.009 0.000 0.283 107 T C -0.016 174.739 174.700 0.090 0.000 0.988 107 T CA -0.561 61.595 62.100 0.093 0.000 0.957 107 T CB 1.027 69.946 68.868 0.085 0.000 0.930 107 T HN 0.138 nan 8.240 nan 0.000 0.443 108 L N 3.187 124.453 121.223 0.071 0.000 2.439 108 L HA 0.402 4.748 4.340 0.009 0.000 0.259 108 L C 1.772 178.676 176.870 0.056 0.000 1.129 108 L CA -0.331 54.545 54.840 0.059 0.000 0.803 108 L CB 0.258 42.342 42.059 0.042 0.000 1.161 108 L HN 0.569 nan 8.230 nan 0.000 0.462 109 N N 1.242 119.973 118.700 0.052 0.000 2.272 109 N HA -0.171 4.575 4.740 0.009 0.000 0.185 109 N C 0.725 176.258 175.510 0.038 0.000 1.014 109 N CA 1.238 54.319 53.050 0.051 0.000 0.870 109 N CB -0.043 38.473 38.487 0.047 0.000 0.975 109 N HN 0.628 nan 8.380 nan 0.000 0.433 110 D N -1.288 119.129 120.400 0.030 0.000 2.328 110 D HA 0.160 4.805 4.640 0.009 0.000 0.226 110 D C 1.276 177.591 176.300 0.026 0.000 1.066 110 D CA 0.512 54.527 54.000 0.024 0.000 0.861 110 D CB -0.238 40.572 40.800 0.018 0.000 0.912 110 D HN 0.220 nan 8.370 nan 0.000 0.521 111 G N -0.189 108.631 108.800 0.033 0.000 2.241 111 G HA2 -0.310 3.656 3.960 0.009 0.000 0.244 111 G HA3 -0.310 3.656 3.960 0.009 0.000 0.244 111 G C 0.180 175.100 174.900 0.032 0.000 0.998 111 G CA -0.046 45.073 45.100 0.032 0.000 0.621 111 G HN 0.514 nan 8.290 nan 0.000 0.519 112 N N 0.488 119.206 118.700 0.031 0.000 2.354 112 N HA 0.522 5.268 4.740 0.009 0.000 0.246 112 N C 0.061 175.595 175.510 0.040 0.000 1.285 112 N CA 0.229 53.297 53.050 0.030 0.000 0.925 112 N CB 0.416 38.919 38.487 0.027 0.000 1.174 112 N HN 0.310 nan 8.380 nan 0.000 0.478 113 K N 0.521 120.943 120.400 0.037 0.000 2.444 113 K HA 0.442 4.767 4.320 0.009 0.000 0.252 113 K C -1.121 175.503 176.600 0.040 0.000 0.993 113 K CA -0.792 55.523 56.287 0.047 0.000 0.847 113 K CB 2.270 34.795 32.500 0.042 0.000 1.340 113 K HN 0.369 nan 8.250 nan 0.000 0.446 114 K N 1.464 121.894 120.400 0.050 0.000 2.581 114 K HA 0.267 4.593 4.320 0.009 0.000 0.249 114 K C -1.623 174.977 176.600 -0.000 0.000 0.966 114 K CA -0.556 55.748 56.287 0.028 0.000 0.811 114 K CB 1.723 34.263 32.500 0.067 0.000 1.223 114 K HN 0.319 nan 8.250 nan 0.000 0.438 115 V N 4.192 124.073 119.914 -0.055 0.000 2.439 115 V HA 0.389 4.515 4.120 0.009 0.000 0.282 115 V C -0.286 175.675 176.094 -0.221 0.000 1.039 115 V CA -0.770 61.462 62.300 -0.113 0.000 0.913 115 V CB 1.462 33.240 31.823 -0.076 0.000 0.983 115 V HN 0.499 nan 8.190 nan 0.000 0.460 116 V N 4.029 123.694 119.914 -0.415 0.000 2.459 116 V HA 0.414 4.539 4.120 0.009 0.000 0.295 116 V C 0.023 175.879 176.094 -0.398 0.000 1.029 116 V CA -0.795 61.189 62.300 -0.527 0.000 0.874 116 V CB 1.957 33.178 31.823 -1.004 0.000 0.985 116 V HN 0.885 nan 8.190 nan 0.000 0.438 117 N N 3.764 122.327 118.700 -0.229 0.000 2.414 117 N HA 0.307 5.053 4.740 0.009 0.000 0.256 117 N C 0.617 176.084 175.510 -0.071 0.000 1.029 117 N CA -0.192 52.785 53.050 -0.122 0.000 0.948 117 N CB 1.340 39.776 38.487 -0.085 0.000 1.102 117 N HN 0.644 nan 8.380 nan 0.000 0.496 118 L N 3.184 124.401 121.223 -0.010 0.000 2.291 118 L HA -0.031 4.314 4.340 0.009 0.000 0.214 118 L C 1.816 178.708 176.870 0.036 0.000 1.120 118 L CA 0.859 55.733 54.840 0.057 0.000 0.799 118 L CB -0.007 42.119 42.059 0.111 0.000 0.925 118 L HN 0.515 nan 8.230 nan 0.000 0.446 119 K N 0.620 121.029 120.400 0.014 0.000 2.167 119 K HA 0.016 4.342 4.320 0.009 0.000 0.203 119 K C 0.709 177.310 176.600 0.002 0.000 1.052 119 K CA 0.975 57.268 56.287 0.010 0.000 0.956 119 K CB 0.039 32.541 32.500 0.004 0.000 0.735 119 K HN 0.153 nan 8.250 nan 0.000 0.451 120 K N 1.754 122.148 120.400 -0.009 0.000 2.739 120 K HA 0.158 4.483 4.320 0.009 0.000 0.288 120 K C -1.793 174.787 176.600 -0.034 0.000 1.142 120 K CA -0.793 55.484 56.287 -0.016 0.000 1.060 120 K CB 0.324 32.814 32.500 -0.018 0.000 1.338 120 K HN 0.070 nan 8.250 nan 0.000 0.514 121 N N 2.102 120.784 118.700 -0.030 0.000 2.558 121 N HA 0.159 4.905 4.740 0.009 0.000 0.233 121 N C 0.227 175.698 175.510 -0.065 0.000 1.038 121 N CA -0.570 52.444 53.050 -0.060 0.000 0.934 121 N CB 1.173 39.640 38.487 -0.034 0.000 1.175 121 N HN 0.537 nan 8.380 nan 0.000 0.512 122 D N 1.381 121.731 120.400 -0.083 0.000 2.149 122 D HA -0.155 4.490 4.640 0.009 0.000 0.198 122 D C 0.097 176.338 176.300 -0.099 0.000 0.990 122 D CA 1.232 55.187 54.000 -0.076 0.000 0.839 122 D CB 0.165 40.918 40.800 -0.078 0.000 0.948 122 D HN 0.625 nan 8.370 nan 0.000 0.460 123 D N 0.499 120.794 120.400 -0.175 0.000 2.332 123 D HA 0.074 4.720 4.640 0.009 0.000 0.244 123 D C 1.587 177.785 176.300 -0.170 0.000 1.136 123 D CA 0.037 53.881 54.000 -0.260 0.000 0.884 123 D CB 0.105 40.574 40.800 -0.552 0.000 0.906 123 D HN 0.092 nan 8.370 nan 0.000 0.520 124 A N 0.951 123.739 122.820 -0.053 0.000 2.125 124 A HA -0.162 4.164 4.320 0.009 0.000 0.219 124 A C 2.310 179.946 177.584 0.087 0.000 1.156 124 A CA 1.920 53.988 52.037 0.052 0.000 0.671 124 A CB -0.294 18.728 19.000 0.037 0.000 0.794 124 A HN 0.326 nan 8.150 nan 0.000 0.459 125 K N -0.224 120.205 120.400 0.049 0.000 2.242 125 K HA 0.126 4.452 4.320 0.009 0.000 0.200 125 K C 0.682 177.340 176.600 0.095 0.000 1.050 125 K CA 0.682 57.005 56.287 0.058 0.000 0.981 125 K CB -0.701 31.815 32.500 0.026 0.000 0.795 125 K HN 0.617 nan 8.250 nan 0.000 0.477 126 N N 1.310 120.073 118.700 0.106 0.000 2.344 126 N HA 0.150 4.895 4.740 0.009 0.000 0.236 126 N C 0.182 175.885 175.510 0.322 0.000 1.279 126 N CA 0.658 53.810 53.050 0.170 0.000 0.882 126 N CB 0.950 39.494 38.487 0.094 0.000 1.110 126 N HN 0.572 nan 8.380 nan 0.000 0.436 127 S N 0.182 116.005 115.700 0.205 0.000 2.704 127 S HA 0.786 5.261 4.470 0.009 0.000 0.305 127 S C -0.473 174.116 174.600 -0.019 0.000 1.107 127 S CA -0.861 57.377 58.200 0.063 0.000 0.993 127 S CB 1.302 64.510 63.200 0.014 0.000 1.110 127 S HN 0.583 nan 8.310 nan 0.000 0.534 128 I N 0.407 120.854 120.570 -0.206 0.000 2.842 128 I HA 0.359 4.535 4.170 0.009 0.000 0.297 128 I C -2.108 173.863 176.117 -0.243 0.000 1.380 128 I CA -0.530 60.620 61.300 -0.250 0.000 1.018 128 I CB 2.200 39.897 38.000 -0.505 0.000 1.311 128 I HN 0.794 nan 8.210 nan 0.000 0.439 129 D N 8.446 128.731 120.400 -0.192 0.000 2.339 129 D HA 0.301 4.947 4.640 0.009 0.000 0.241 129 D C -1.669 174.462 176.300 -0.280 0.000 1.183 129 D CA -2.405 51.478 54.000 -0.196 0.000 0.859 129 D CB 1.502 42.217 40.800 -0.142 0.000 1.067 129 D HN 0.269 nan 8.370 nan 0.000 0.484 130 P HA -0.135 nan 4.420 nan 0.000 0.221 130 P C 1.047 178.058 177.300 -0.482 0.000 1.145 130 P CA 0.622 63.406 63.100 -0.528 0.000 0.795 130 P CB 0.332 31.532 31.700 -0.834 0.000 0.775 131 S N -0.271 115.114 115.700 -0.526 0.000 2.442 131 S HA -0.085 4.391 4.470 0.009 0.000 0.236 131 S C 1.834 176.133 174.600 -0.502 0.000 1.007 131 S CA 1.793 59.490 58.200 -0.839 0.000 0.965 131 S CB -1.123 61.825 63.200 -0.421 0.000 0.773 131 S HN 0.477 nan 8.310 nan 0.000 0.504 132 T N -0.310 114.085 114.554 -0.264 0.000 3.113 132 T HA 0.265 4.621 4.350 0.009 0.000 0.256 132 T C 0.484 175.167 174.700 -0.029 0.000 1.131 132 T CA 0.012 62.045 62.100 -0.112 0.000 1.074 132 T CB -0.500 68.318 68.868 -0.083 0.000 0.944 132 T HN 0.233 nan 8.240 nan 0.000 0.516 133 I N 1.949 122.514 120.570 -0.007 0.000 2.352 133 I HA 0.318 4.494 4.170 0.009 0.000 0.290 133 I C 1.400 177.669 176.117 0.253 0.000 1.036 133 I CA -0.557 60.809 61.300 0.110 0.000 1.336 133 I CB 1.560 39.602 38.000 0.069 0.000 1.407 133 I HN 0.061 nan 8.210 nan 0.000 0.497 134 K N 4.887 125.392 120.400 0.175 0.000 2.168 134 K HA 0.176 4.502 4.320 0.009 0.000 0.201 134 K C 0.617 177.307 176.600 0.151 0.000 1.049 134 K CA 0.728 57.113 56.287 0.164 0.000 0.974 134 K CB 0.609 33.178 32.500 0.114 0.000 0.792 134 K HN 0.631 nan 8.250 nan 0.000 0.463 135 Q N 0.078 119.968 119.800 0.150 0.000 2.522 135 Q HA 0.382 4.728 4.340 0.009 0.000 0.285 135 Q C -1.795 174.317 176.000 0.185 0.000 0.982 135 Q CA -0.680 55.212 55.803 0.148 0.000 0.805 135 Q CB 2.140 30.936 28.738 0.096 0.000 1.457 135 Q HN 0.148 nan 8.270 nan 0.000 0.394 136 I N 2.161 122.861 120.570 0.217 0.000 2.499 136 I HA 0.312 4.488 4.170 0.009 0.000 0.288 136 I C -0.939 175.319 176.117 0.236 0.000 1.048 136 I CA -0.510 60.948 61.300 0.263 0.000 1.062 136 I CB 2.275 40.479 38.000 0.340 0.000 1.238 136 I HN 0.436 nan 8.210 nan 0.000 0.426 137 Q N 6.365 126.296 119.800 0.218 0.000 2.368 137 Q HA 0.565 4.911 4.340 0.009 0.000 0.263 137 Q C -0.943 175.183 176.000 0.209 0.000 1.009 137 Q CA -0.462 55.447 55.803 0.176 0.000 0.818 137 Q CB 2.472 31.284 28.738 0.125 0.000 1.239 137 Q HN 0.535 nan 8.270 nan 0.000 0.464 138 I N 2.696 123.389 120.570 0.205 0.000 2.342 138 I HA 0.355 4.531 4.170 0.009 0.000 0.291 138 I C -0.509 175.694 176.117 0.143 0.000 1.010 138 I CA -0.772 60.651 61.300 0.205 0.000 1.308 138 I CB 1.205 39.323 38.000 0.197 0.000 1.400 138 I HN 0.212 nan 8.210 nan 0.000 0.488 139 V N 7.215 127.206 119.914 0.129 0.000 2.577 139 V HA 0.486 4.611 4.120 0.009 0.000 0.303 139 V C -0.396 175.742 176.094 0.073 0.000 1.042 139 V CA -0.593 61.759 62.300 0.087 0.000 0.872 139 V CB 2.293 34.158 31.823 0.070 0.000 0.998 139 V HN 0.413 nan 8.190 nan 0.000 0.423 140 V N 3.920 123.870 119.914 0.059 0.000 2.709 140 V HA 0.977 5.103 4.120 0.009 0.000 0.308 140 V C 0.108 176.223 176.094 0.035 0.000 1.062 140 V CA -0.381 61.947 62.300 0.048 0.000 0.901 140 V CB 1.695 33.548 31.823 0.050 0.000 1.003 140 V HN 1.036 nan 8.190 nan 0.000 0.425 141 K N 0.000 120.417 120.400 0.028 0.000 2.780 141 K HA 0.000 4.326 4.320 0.009 0.000 0.191 141 K CA 0.000 56.300 56.287 0.021 0.000 0.838 141 K CB 0.000 32.512 32.500 0.019 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543