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 1q86_1_Z DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.213 121.428 120.200 0.025 0.000 2.378 96 E HA 0.756 5.106 4.350 0.000 0.000 0.265 96 E C -1.090 175.541 176.600 0.051 0.000 0.932 96 E CA -1.175 55.246 56.400 0.035 0.000 0.795 96 E CB 1.551 31.271 29.700 0.034 0.000 1.296 96 E HN 0.115 nan 8.360 nan 0.000 0.438 97 L N 1.230 122.499 121.223 0.078 0.000 2.395 97 L HA 0.299 4.639 4.340 0.000 0.000 0.269 97 L C -0.111 176.848 176.870 0.148 0.000 1.133 97 L CA -0.469 54.451 54.840 0.134 0.000 0.812 97 L CB 0.818 42.989 42.059 0.186 0.000 1.125 97 L HN 0.480 nan 8.230 nan 0.000 0.452 98 Q N 2.518 122.379 119.800 0.102 0.000 2.275 98 Q HA 0.414 4.754 4.340 0.000 0.000 0.258 98 Q C -0.851 174.992 176.000 -0.261 0.000 0.960 98 Q CA -0.544 55.248 55.803 -0.019 0.000 0.801 98 Q CB 2.265 30.986 28.738 -0.027 0.000 1.302 98 Q HN 0.741 nan 8.270 nan 0.000 0.433 99 A N 2.994 125.450 122.820 -0.608 0.000 2.445 99 A HA 0.343 4.663 4.320 0.000 0.000 0.242 99 A C 0.245 177.579 177.584 -0.417 0.000 1.075 99 A CA 0.007 51.448 52.037 -0.992 0.000 0.777 99 A CB 0.387 18.713 19.000 -1.122 0.000 1.013 99 A HN 0.617 nan 8.150 nan 0.000 0.493 100 R N 0.714 121.019 120.500 -0.326 0.000 2.637 100 R HA 0.518 4.858 4.340 0.000 0.000 0.269 100 R C 0.973 177.184 176.300 -0.148 0.000 1.089 100 R CA 0.729 56.723 56.100 -0.178 0.000 1.177 100 R CB 0.410 30.634 30.300 -0.128 0.000 1.091 100 R HN 1.585 nan 8.270 nan 0.000 0.540 101 G N 0.554 109.292 108.800 -0.103 0.000 2.750 101 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 101 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 101 G C -0.323 174.533 174.900 -0.074 0.000 1.367 101 G CA -0.773 44.276 45.100 -0.085 0.000 0.871 101 G HN 0.491 nan 8.290 nan 0.000 0.560 102 L N 1.233 122.419 121.223 -0.062 0.000 2.437 102 L HA 0.220 4.560 4.340 0.000 0.000 0.243 102 L C 2.078 178.928 176.870 -0.033 0.000 1.346 102 L CA 0.189 55.005 54.840 -0.040 0.000 1.233 102 L CB -0.416 41.624 42.059 -0.030 0.000 1.436 102 L HN 0.680 nan 8.230 nan 0.000 0.416 103 T N -0.447 114.086 114.554 -0.036 0.000 2.833 103 T HA -0.099 4.251 4.350 0.000 0.000 0.269 103 T C 1.584 176.297 174.700 0.021 0.000 1.054 103 T CA 1.259 63.348 62.100 -0.018 0.000 1.135 103 T CB 0.033 68.884 68.868 -0.029 0.000 0.869 103 T HN 0.457 nan 8.240 nan 0.000 0.466 104 E N 0.958 121.172 120.200 0.023 0.000 2.489 104 E HA 0.102 4.452 4.350 0.000 0.000 0.193 104 E C 0.753 177.389 176.600 0.060 0.000 1.057 104 E CA 0.033 56.455 56.400 0.037 0.000 0.866 104 E CB 0.024 29.738 29.700 0.023 0.000 0.916 104 E HN 0.453 nan 8.360 nan 0.000 0.500 105 K N 1.607 122.057 120.400 0.083 0.000 2.489 105 K HA 0.033 4.353 4.320 0.000 0.000 0.278 105 K C -0.522 176.226 176.600 0.247 0.000 1.000 105 K CA 0.604 56.979 56.287 0.147 0.000 1.012 105 K CB 0.474 33.066 32.500 0.153 0.000 0.903 105 K HN -0.218 nan 8.250 nan 0.000 0.485 106 T N 6.670 121.286 114.554 0.103 0.000 2.841 106 T HA 0.388 4.738 4.350 0.000 0.000 0.283 106 T C -2.459 172.011 174.700 -0.384 0.000 1.000 106 T CA -1.339 60.662 62.100 -0.165 0.000 0.977 106 T CB 1.698 70.487 68.868 -0.133 0.000 0.979 106 T HN 0.579 nan 8.240 nan 0.000 0.446 107 P HA 0.242 nan 4.420 nan 0.000 0.274 107 P C -1.245 175.865 177.300 -0.316 0.000 1.256 107 P CA -0.464 62.186 63.100 -0.750 0.000 0.795 107 P CB 0.693 31.718 31.700 -1.125 0.000 1.038 108 D N 1.201 121.508 120.400 -0.155 0.000 2.349 108 D HA 0.383 5.023 4.640 0.000 0.000 0.232 108 D C -0.604 175.648 176.300 -0.080 0.000 1.071 108 D CA -0.408 53.536 54.000 -0.093 0.000 0.832 108 D CB 0.942 41.717 40.800 -0.042 0.000 1.086 108 D HN 0.239 nan 8.370 nan 0.000 0.504 109 L N 1.463 122.638 121.223 -0.080 0.000 2.365 109 L HA 0.328 4.668 4.340 0.000 0.000 0.273 109 L C 0.894 177.741 176.870 -0.039 0.000 1.000 109 L CA -1.117 53.688 54.840 -0.058 0.000 0.819 109 L CB 2.026 44.043 42.059 -0.071 0.000 1.284 109 L HN 0.490 nan 8.230 nan 0.000 0.418 110 S N -0.133 115.551 115.700 -0.026 0.000 2.560 110 S HA -0.037 4.433 4.470 0.000 0.000 0.276 110 S C 0.678 175.266 174.600 -0.020 0.000 1.350 110 S CA -0.352 57.836 58.200 -0.019 0.000 1.024 110 S CB 0.592 63.785 63.200 -0.012 0.000 0.864 110 S HN 0.664 nan 8.310 nan 0.000 0.536 111 D N 1.041 121.431 120.400 -0.017 0.000 2.133 111 D HA -0.146 4.494 4.640 0.000 0.000 0.195 111 D C 1.761 178.053 176.300 -0.014 0.000 0.997 111 D CA 1.860 55.850 54.000 -0.016 0.000 0.840 111 D CB -0.321 40.472 40.800 -0.013 0.000 0.947 111 D HN 0.822 nan 8.370 nan 0.000 0.452 112 E N 1.042 121.235 120.200 -0.011 0.000 2.031 112 E HA -0.154 4.196 4.350 0.000 0.000 0.193 112 E C 1.454 178.049 176.600 -0.008 0.000 0.994 112 E CA 1.330 57.726 56.400 -0.008 0.000 0.800 112 E CB -0.113 29.584 29.700 -0.005 0.000 0.752 112 E HN 0.067 nan 8.360 nan 0.000 0.447 113 D N -0.209 120.185 120.400 -0.010 0.000 2.123 113 D HA -0.135 4.505 4.640 0.000 0.000 0.196 113 D C 1.714 178.005 176.300 -0.015 0.000 0.992 113 D CA 1.620 55.614 54.000 -0.010 0.000 0.833 113 D CB -0.486 40.306 40.800 -0.012 0.000 0.954 113 D HN 0.323 nan 8.370 nan 0.000 0.455 114 A N 0.527 123.334 122.820 -0.023 0.000 1.969 114 A HA -0.163 4.157 4.320 0.000 0.000 0.218 114 A C 2.125 179.699 177.584 -0.017 0.000 1.169 114 A CA 1.498 53.517 52.037 -0.029 0.000 0.635 114 A CB -0.418 18.560 19.000 -0.038 0.000 0.810 114 A HN 0.162 nan 8.150 nan 0.000 0.445 115 R N -0.064 120.429 120.500 -0.011 0.000 2.061 115 R HA -0.036 4.304 4.340 0.000 0.000 0.230 115 R C 1.920 178.222 176.300 0.003 0.000 1.140 115 R CA 1.609 57.706 56.100 -0.004 0.000 0.940 115 R CB -0.492 29.806 30.300 -0.004 0.000 0.839 115 R HN 0.457 nan 8.270 nan 0.000 0.429 116 L N 0.940 122.165 121.223 0.003 0.000 2.042 116 L HA -0.205 4.135 4.340 0.000 0.000 0.210 116 L C 2.616 179.496 176.870 0.017 0.000 1.076 116 L CA 0.860 55.705 54.840 0.009 0.000 0.749 116 L CB -0.609 41.454 42.059 0.007 0.000 0.893 116 L HN 0.310 nan 8.230 nan 0.000 0.432 117 L N -0.273 120.957 121.223 0.012 0.000 2.012 117 L HA -0.200 4.140 4.340 0.000 0.000 0.210 117 L C 2.468 179.361 176.870 0.039 0.000 1.073 117 L CA 2.066 56.917 54.840 0.019 0.000 0.748 117 L CB -0.668 41.388 42.059 -0.004 0.000 0.891 117 L HN 0.113 nan 8.230 nan 0.000 0.431 118 T N -1.021 113.549 114.554 0.026 0.000 2.881 118 T HA -0.216 4.134 4.350 0.000 0.000 0.270 118 T C 1.715 176.467 174.700 0.086 0.000 1.068 118 T CA 1.438 63.571 62.100 0.055 0.000 1.131 118 T CB -0.097 68.785 68.868 0.025 0.000 0.871 118 T HN 0.493 nan 8.240 nan 0.000 0.479 119 Q N 0.937 120.768 119.800 0.051 0.000 2.016 119 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 119 Q C 2.530 178.556 176.000 0.043 0.000 0.978 119 Q CA 1.145 56.970 55.803 0.037 0.000 0.833 119 Q CB -0.067 28.682 28.738 0.018 0.000 0.895 119 Q HN 0.359 nan 8.270 nan 0.000 0.427 120 R N -0.338 120.192 120.500 0.051 0.000 2.096 120 R HA -0.238 4.102 4.340 0.000 0.000 0.240 120 R C 2.461 178.800 176.300 0.065 0.000 1.139 120 R CA 1.906 58.037 56.100 0.051 0.000 0.952 120 R CB -0.587 29.747 30.300 0.056 0.000 0.854 120 R HN 0.521 nan 8.270 nan 0.000 0.436 121 H N 0.138 119.208 119.070 -0.001 0.000 2.456 121 H HA -0.102 4.454 4.556 0.000 0.000 0.296 121 H C 2.006 177.332 175.328 -0.004 0.000 1.079 121 H CA 1.563 57.609 56.048 -0.003 0.000 1.322 121 H CB 0.122 29.881 29.762 -0.004 0.000 1.388 121 H HN 0.220 nan 8.280 nan 0.000 0.538 122 R N 0.216 120.690 120.500 -0.043 0.000 2.064 122 R HA -0.035 4.305 4.340 0.000 0.000 0.221 122 R C 2.388 178.633 176.300 -0.091 0.000 1.136 122 R CA 1.056 57.102 56.100 -0.089 0.000 0.980 122 R CB -0.006 30.297 30.300 0.005 0.000 0.876 122 R HN 0.147 nan 8.270 nan 0.000 0.437 123 V N 0.759 120.645 119.914 -0.046 0.000 2.307 123 V HA -0.022 4.098 4.120 0.000 0.000 0.245 123 V C 1.566 177.635 176.094 -0.041 0.000 1.045 123 V CA 1.486 63.763 62.300 -0.038 0.000 1.024 123 V CB -1.137 30.674 31.823 -0.020 0.000 0.651 123 V HN 0.795 nan 8.190 nan 0.000 0.449 124 G N 1.096 109.874 108.800 -0.037 0.000 2.601 124 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 124 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 124 G C -0.225 174.682 174.900 0.013 0.000 1.289 124 G CA 0.442 45.523 45.100 -0.031 0.000 0.920 124 G HN 0.902 nan 8.290 nan 0.000 0.571 125 K N -1.021 119.377 120.400 -0.003 0.000 2.578 125 K HA 0.692 5.012 4.320 0.000 0.000 0.287 125 K C -2.962 173.534 176.600 -0.172 0.000 1.010 125 K CA -1.322 54.971 56.287 0.011 0.000 0.889 125 K CB 1.702 34.275 32.500 0.121 0.000 1.514 125 K HN 0.657 nan 8.250 nan 0.000 0.424 126 P HA 0.098 nan 4.420 nan 0.000 0.274 126 P C -0.006 176.945 177.300 -0.581 0.000 1.256 126 P CA -0.292 62.433 63.100 -0.626 0.000 0.795 126 P CB 0.809 31.923 31.700 -0.977 0.000 1.038 127 Q N -0.337 119.257 119.800 -0.342 0.000 2.124 127 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 127 Q C 0.119 176.091 176.000 -0.046 0.000 0.977 127 Q CA 0.754 56.469 55.803 -0.146 0.000 0.850 127 Q CB -0.440 28.262 28.738 -0.062 0.000 0.901 127 Q HN 0.466 nan 8.270 nan 0.000 0.429 128 F N 0.879 120.753 119.950 -0.126 0.000 3.039 128 F HA -0.229 4.298 4.527 0.000 0.000 0.287 128 F C -0.095 175.766 175.800 0.102 0.000 0.956 128 F CA -0.534 57.345 58.000 -0.203 0.000 0.971 128 F CB -1.312 37.421 39.000 -0.446 0.000 0.943 128 F HN 0.163 nan 8.300 nan 0.000 0.766 129 N N 0.910 119.809 118.700 0.331 0.000 2.495 129 N HA 0.300 5.040 4.740 0.000 0.000 0.280 129 N C 0.293 176.074 175.510 0.452 0.000 1.168 129 N CA -0.721 52.488 53.050 0.265 0.000 0.978 129 N CB 0.841 39.302 38.487 -0.043 0.000 1.191 129 N HN 0.298 nan 8.380 nan 0.000 0.497 130 R N 1.081 121.733 120.500 0.253 0.000 2.570 130 R HA -0.062 4.279 4.340 0.000 0.000 0.277 130 R C 0.353 176.768 176.300 0.192 0.000 1.039 130 R CA -0.207 55.942 56.100 0.081 0.000 1.065 130 R CB 0.406 30.686 30.300 -0.033 0.000 0.964 130 R HN 0.562 nan 8.270 nan 0.000 0.428 131 Q N 4.020 123.837 119.800 0.028 0.000 2.269 131 Q HA -0.159 4.181 4.340 0.000 0.000 0.300 131 Q C -0.790 175.231 176.000 0.035 0.000 1.070 131 Q CA 0.446 56.291 55.803 0.070 0.000 0.957 131 Q CB 0.532 29.263 28.738 -0.011 0.000 1.131 131 Q HN 0.746 nan 8.270 nan 0.000 0.377 132 D N 1.019 121.432 120.400 0.022 0.000 3.046 132 D HA -0.259 4.381 4.640 0.000 0.000 0.210 132 D C 0.911 177.032 176.300 -0.298 0.000 1.124 132 D CA 1.525 55.376 54.000 -0.248 0.000 0.986 132 D CB -1.506 39.180 40.800 -0.190 0.000 1.118 132 D HN 0.989 nan 8.370 nan 0.000 0.416 133 H N 0.367 119.428 119.070 -0.015 0.000 2.489 133 H HA -0.173 4.383 4.556 0.000 0.000 0.295 133 H C 1.712 177.043 175.328 0.005 0.000 1.082 133 H CA 1.986 58.036 56.048 0.003 0.000 1.295 133 H CB -0.635 29.165 29.762 0.063 0.000 1.380 133 H HN 0.647 nan 8.280 nan 0.000 0.548 134 H N 0.111 118.709 119.070 -0.787 0.000 2.548 134 H HA 0.230 4.786 4.556 0.000 0.000 0.268 134 H C 1.556 176.771 175.328 -0.188 0.000 0.975 134 H CA 0.255 56.026 56.048 -0.461 0.000 1.195 134 H CB 0.094 29.560 29.762 -0.493 0.000 1.397 134 H HN 0.261 nan 8.280 nan 0.000 0.572 135 K N -0.433 119.619 120.400 -0.581 0.000 2.361 135 K HA 0.139 4.459 4.320 0.000 0.000 0.194 135 K C -0.180 176.315 176.600 -0.175 0.000 1.032 135 K CA 0.098 56.172 56.287 -0.356 0.000 1.048 135 K CB 0.614 32.871 32.500 -0.405 0.000 0.842 135 K HN -0.024 nan 8.250 nan 0.000 0.526 136 K N 0.671 120.990 120.400 -0.134 0.000 2.656 136 K HA 0.175 4.495 4.320 0.000 0.000 0.253 136 K C -0.197 176.386 176.600 -0.029 0.000 1.002 136 K CA -0.183 56.062 56.287 -0.069 0.000 0.880 136 K CB 1.019 33.477 32.500 -0.070 0.000 1.232 136 K HN -0.253 nan 8.250 nan 0.000 0.456 137 K N 1.539 121.931 120.400 -0.012 0.000 2.127 137 K HA -0.244 4.076 4.320 0.000 0.000 0.208 137 K C 1.341 177.948 176.600 0.011 0.000 1.047 137 K CA 2.038 58.331 56.287 0.009 0.000 0.927 137 K CB 0.010 32.515 32.500 0.008 0.000 0.716 137 K HN 0.551 nan 8.250 nan 0.000 0.450 138 R N 0.512 121.011 120.500 -0.001 0.000 2.285 138 R HA -0.009 4.331 4.340 0.000 0.000 0.213 138 R C 0.214 176.515 176.300 0.002 0.000 1.068 138 R CA 0.524 56.623 56.100 -0.001 0.000 1.004 138 R CB -0.179 30.115 30.300 -0.009 0.000 0.873 138 R HN -0.140 nan 8.270 nan 0.000 0.467 139 V N 2.865 122.782 119.914 0.007 0.000 2.364 139 V HA 0.161 4.281 4.120 0.000 0.000 0.272 139 V C 0.380 176.509 176.094 0.059 0.000 1.036 139 V CA -0.660 61.650 62.300 0.017 0.000 0.880 139 V CB 1.258 33.082 31.823 0.003 0.000 0.991 139 V HN 0.441 nan 8.190 nan 0.000 0.460 140 S N 2.930 118.655 115.700 0.041 0.000 2.632 140 S HA 0.137 4.607 4.470 0.000 0.000 0.267 140 S C 1.252 175.873 174.600 0.035 0.000 1.276 140 S CA 0.293 58.517 58.200 0.041 0.000 0.998 140 S CB 1.345 64.553 63.200 0.014 0.000 0.953 140 S HN 0.682 nan 8.310 nan 0.000 0.547 141 T N 1.000 115.529 114.554 -0.043 0.000 2.915 141 T HA 0.008 4.358 4.350 0.000 0.000 0.269 141 T C 1.062 175.717 174.700 -0.075 0.000 1.071 141 T CA 1.116 63.085 62.100 -0.220 0.000 1.132 141 T CB -0.658 68.035 68.868 -0.292 0.000 0.878 141 T HN 0.760 nan 8.240 nan 0.000 0.479 142 S N 1.366 117.060 115.700 -0.010 0.000 2.599 142 S HA -0.048 4.422 4.470 0.000 0.000 0.303 142 S C -0.233 174.418 174.600 0.086 0.000 1.267 142 S CA -0.528 57.699 58.200 0.045 0.000 1.055 142 S CB -0.082 63.134 63.200 0.027 0.000 0.790 142 S HN 0.515 nan 8.310 nan 0.000 0.500 143 W N 6.595 127.881 121.300 -0.023 0.000 2.253 143 W HA 0.329 4.989 4.660 0.000 0.000 0.322 143 W C -0.410 176.097 176.519 -0.020 0.000 1.342 143 W CA -0.551 56.785 57.345 -0.016 0.000 1.218 143 W CB 0.429 29.868 29.460 -0.034 0.000 1.205 143 W HN 0.582 nan 8.180 nan 0.000 0.551 144 R N 5.109 125.004 120.500 -1.009 0.000 2.574 144 R HA 0.155 4.495 4.340 0.000 0.000 0.288 144 R C -0.512 175.101 176.300 -1.145 0.000 1.004 144 R CA -1.086 54.556 56.100 -0.764 0.000 0.895 144 R CB 2.124 32.190 30.300 -0.389 0.000 1.191 144 R HN 0.552 nan 8.270 nan 0.000 0.444 145 K N 4.536 124.584 120.400 -0.587 0.000 2.447 145 K HA 0.096 4.416 4.320 0.000 0.000 0.281 145 K C -1.862 174.576 176.600 -0.271 0.000 1.031 145 K CA -0.904 55.209 56.287 -0.290 0.000 1.019 145 K CB 0.454 32.955 32.500 0.001 0.000 0.918 145 K HN 0.223 nan 8.250 nan 0.000 0.476 146 P HA 0.026 nan 4.420 nan 0.000 0.271 146 P C -0.759 176.502 177.300 -0.064 0.000 1.226 146 P CA 0.079 63.094 63.100 -0.142 0.000 0.765 146 P CB 0.776 32.431 31.700 -0.075 0.000 0.835 147 R N 1.916 122.378 120.500 -0.064 0.000 2.404 147 R HA 0.164 4.504 4.340 0.000 0.000 0.237 147 R C 1.233 177.519 176.300 -0.024 0.000 0.907 147 R CA -0.205 55.874 56.100 -0.035 0.000 1.063 147 R CB 0.413 30.689 30.300 -0.040 0.000 1.134 147 R HN 0.509 nan 8.270 nan 0.000 0.529 148 G N 1.780 110.564 108.800 -0.028 0.000 2.272 148 G HA2 -0.092 3.868 3.960 0.000 0.000 0.247 148 G HA3 -0.092 3.868 3.960 0.000 0.000 0.247 148 G C 0.806 175.702 174.900 -0.007 0.000 1.272 148 G CA -0.283 44.806 45.100 -0.019 0.000 0.921 148 G HN 0.111 nan 8.290 nan 0.000 0.495 149 Q N 1.687 121.484 119.800 -0.005 0.000 2.248 149 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 149 Q C 2.253 178.256 176.000 0.004 0.000 0.984 149 Q CA 1.145 56.949 55.803 0.001 0.000 0.875 149 Q CB -0.037 28.701 28.738 0.000 0.000 0.910 149 Q HN 0.729 nan 8.270 nan 0.000 0.433 150 L N -0.026 121.198 121.223 0.001 0.000 2.640 150 L HA 0.160 4.500 4.340 0.000 0.000 0.230 150 L C 0.935 177.809 176.870 0.006 0.000 1.123 150 L CA -0.378 54.464 54.840 0.004 0.000 0.900 150 L CB 0.316 42.376 42.059 0.001 0.000 1.146 150 L HN -0.100 nan 8.230 nan 0.000 0.484 151 S N 1.011 116.713 115.700 0.004 0.000 2.784 151 S HA -0.084 4.386 4.470 0.000 0.000 0.322 151 S C 1.464 176.077 174.600 0.021 0.000 1.234 151 S CA -0.165 58.039 58.200 0.007 0.000 1.064 151 S CB 0.389 63.590 63.200 0.002 0.000 0.787 151 S HN 0.164 nan 8.310 nan 0.000 0.506 152 K N 4.139 124.554 120.400 0.024 0.000 2.148 152 K HA -0.116 4.205 4.320 0.000 0.000 0.204 152 K C 2.023 178.653 176.600 0.051 0.000 1.050 152 K CA 1.315 57.622 56.287 0.034 0.000 0.942 152 K CB -0.331 32.188 32.500 0.032 0.000 0.724 152 K HN 0.808 nan 8.250 nan 0.000 0.446 153 Q N 0.859 120.695 119.800 0.059 0.000 2.062 153 Q HA -0.058 4.282 4.340 0.000 0.000 0.196 153 Q C 2.249 178.306 176.000 0.096 0.000 0.967 153 Q CA 0.799 56.658 55.803 0.092 0.000 0.832 153 Q CB 0.071 28.876 28.738 0.112 0.000 0.899 153 Q HN 0.144 nan 8.270 nan 0.000 0.442 154 R N 0.293 120.836 120.500 0.071 0.000 2.170 154 R HA -0.146 4.194 4.340 0.000 0.000 0.242 154 R C 1.616 177.955 176.300 0.066 0.000 1.145 154 R CA 1.415 57.557 56.100 0.070 0.000 0.984 154 R CB 0.046 30.369 30.300 0.039 0.000 0.869 154 R HN 0.180 nan 8.270 nan 0.000 0.455 155 R N -1.076 119.457 120.500 0.056 0.000 2.297 155 R HA 0.084 4.424 4.340 0.000 0.000 0.197 155 R C 0.703 177.038 176.300 0.058 0.000 0.943 155 R CA 0.549 56.679 56.100 0.049 0.000 1.038 155 R CB 0.513 30.835 30.300 0.037 0.000 0.957 155 R HN 0.439 nan 8.270 nan 0.000 0.484 156 G N 1.835 110.679 108.800 0.073 0.000 2.225 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 156 G C 0.005 174.944 174.900 0.065 0.000 1.060 156 G CA -0.278 44.869 45.100 0.080 0.000 0.833 156 G HN 0.235 nan 8.290 nan 0.000 0.498 157 I N 0.455 121.061 120.570 0.059 0.000 2.471 157 I HA 0.151 4.321 4.170 0.000 0.000 0.286 157 I C 1.213 177.359 176.117 0.050 0.000 1.079 157 I CA -0.382 60.946 61.300 0.047 0.000 1.398 157 I CB 0.951 38.975 38.000 0.040 0.000 1.403 157 I HN 0.201 nan 8.210 nan 0.000 0.530 158 K N 5.648 126.074 120.400 0.042 0.000 2.453 158 K HA 0.089 4.409 4.320 0.000 0.000 0.280 158 K C 0.886 177.506 176.600 0.033 0.000 1.045 158 K CA 1.083 57.393 56.287 0.038 0.000 1.059 158 K CB 0.116 32.634 32.500 0.030 0.000 0.901 158 K HN 0.952 nan 8.250 nan 0.000 0.475 159 G N 3.971 112.791 108.800 0.034 0.000 2.218 159 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 159 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 159 G C 0.476 175.398 174.900 0.037 0.000 0.994 159 G CA -0.216 44.899 45.100 0.026 0.000 0.637 159 G HN 0.587 nan 8.290 nan 0.000 0.505 160 K N 1.234 121.667 120.400 0.055 0.000 2.387 160 K HA 0.486 4.806 4.320 0.000 0.000 0.198 160 K C 1.183 177.844 176.600 0.101 0.000 1.022 160 K CA 0.763 57.096 56.287 0.075 0.000 1.128 160 K CB 0.221 32.767 32.500 0.077 0.000 0.853 160 K HN 1.736 nan 8.250 nan 0.000 0.523 161 G N 1.441 110.289 108.800 0.081 0.000 2.690 161 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 161 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 161 G C -1.289 173.675 174.900 0.106 0.000 1.277 161 G CA -0.931 44.220 45.100 0.085 0.000 0.799 161 G HN 0.107 nan 8.290 nan 0.000 0.613 162 D N 0.401 120.821 120.400 0.033 0.000 2.304 162 D HA 0.506 5.146 4.640 0.000 0.000 0.250 162 D C 0.620 177.013 176.300 0.156 0.000 1.107 162 D CA 0.475 54.506 54.000 0.052 0.000 0.885 162 D CB 1.394 42.088 40.800 -0.177 0.000 1.192 162 D HN 0.350 nan 8.370 nan 0.000 0.436 163 T N 1.220 115.874 114.554 0.168 0.000 2.856 163 T HA 0.174 4.524 4.350 0.000 0.000 0.292 163 T C 0.316 174.914 174.700 -0.170 0.000 0.980 163 T CA -0.563 61.623 62.100 0.142 0.000 1.091 163 T CB 0.943 69.943 68.868 0.219 0.000 0.936 163 T HN -0.005 nan 8.240 nan 0.000 0.503 164 V N 5.531 125.059 119.914 -0.645 0.000 2.509 164 V HA 0.108 4.228 4.120 0.000 0.000 0.297 164 V C 0.567 176.460 176.094 -0.334 0.000 1.014 164 V CA 0.768 62.490 62.300 -0.963 0.000 1.127 164 V CB -0.087 31.032 31.823 -1.173 0.000 0.925 164 V HN 0.838 nan 8.190 nan 0.000 0.480 165 E N 2.582 122.685 120.200 -0.163 0.000 2.393 165 E HA 0.604 4.954 4.350 0.000 0.000 0.273 165 E C 0.654 177.311 176.600 0.095 0.000 0.918 165 E CA -0.366 56.075 56.400 0.069 0.000 0.773 165 E CB 2.009 31.855 29.700 0.242 0.000 1.275 165 E HN 0.531 nan 8.360 nan 0.000 0.451 166 A N 1.276 124.130 122.820 0.056 0.000 1.972 166 A HA -0.080 4.240 4.320 0.000 0.000 0.219 166 A C 1.897 179.520 177.584 0.064 0.000 1.169 166 A CA 1.811 53.873 52.037 0.041 0.000 0.635 166 A CB -0.896 18.115 19.000 0.019 0.000 0.810 166 A HN 0.721 nan 8.150 nan 0.000 0.446 167 G N -1.748 107.089 108.800 0.063 0.000 2.501 167 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 167 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 167 G C 1.046 175.897 174.900 -0.083 0.000 1.114 167 G CA 0.822 45.906 45.100 -0.028 0.000 0.757 167 G HN 0.479 nan 8.290 nan 0.000 0.559 168 F N 0.630 120.589 119.950 0.014 0.000 2.797 168 F HA 0.300 4.827 4.527 0.000 0.000 0.302 168 F C 1.563 177.382 175.800 0.031 0.000 1.130 168 F CA -0.330 57.703 58.000 0.055 0.000 1.387 168 F CB 0.217 39.308 39.000 0.152 0.000 1.107 168 F HN -0.167 nan 8.300 nan 0.000 0.577 169 R N 1.081 121.663 120.500 0.136 0.000 2.758 169 R HA 0.033 4.373 4.340 0.000 0.000 0.263 169 R C 0.693 177.029 176.300 0.060 0.000 1.010 169 R CA 0.186 56.332 56.100 0.077 0.000 1.114 169 R CB 0.085 30.407 30.300 0.037 0.000 0.985 169 R HN 0.180 nan 8.270 nan 0.000 0.439 170 S N 1.633 117.363 115.700 0.051 0.000 2.632 170 S HA 0.445 4.915 4.470 0.000 0.000 0.271 170 S C -2.398 172.217 174.600 0.025 0.000 1.260 170 S CA -1.485 56.739 58.200 0.040 0.000 1.010 170 S CB 1.105 64.330 63.200 0.043 0.000 0.965 170 S HN 0.266 nan 8.310 nan 0.000 0.534 171 P HA 0.140 nan 4.420 nan 0.000 0.261 171 P C 0.856 178.165 177.300 0.016 0.000 1.183 171 P CA 0.107 63.215 63.100 0.014 0.000 0.761 171 P CB 0.088 31.796 31.700 0.012 0.000 0.785 172 T N 3.301 117.863 114.554 0.012 0.000 2.564 172 T HA -0.328 4.022 4.350 0.000 0.000 0.264 172 T C 1.789 176.498 174.700 0.015 0.000 1.100 172 T CA 2.415 64.523 62.100 0.013 0.000 1.171 172 T CB -0.790 68.084 68.868 0.010 0.000 0.863 172 T HN 0.514 nan 8.240 nan 0.000 0.430 173 A N -0.076 122.752 122.820 0.013 0.000 2.054 173 A HA -0.111 4.209 4.320 0.000 0.000 0.223 173 A C 2.366 179.960 177.584 0.017 0.000 1.169 173 A CA 2.042 54.087 52.037 0.013 0.000 0.655 173 A CB -0.588 18.417 19.000 0.008 0.000 0.812 173 A HN 0.457 nan 8.150 nan 0.000 0.462 174 V N -1.495 118.431 119.914 0.020 0.000 3.570 174 V HA 0.119 4.239 4.120 0.000 0.000 0.257 174 V C 1.138 177.252 176.094 0.033 0.000 1.272 174 V CA 0.001 62.316 62.300 0.026 0.000 1.079 174 V CB -0.417 31.421 31.823 0.025 0.000 0.829 174 V HN 0.564 nan 8.190 nan 0.000 0.454 175 R N 1.383 121.900 120.500 0.030 0.000 2.526 175 R HA 0.118 4.458 4.340 0.000 0.000 0.319 175 R C 1.300 177.621 176.300 0.036 0.000 0.888 175 R CA 1.369 57.488 56.100 0.031 0.000 1.127 175 R CB -0.406 29.910 30.300 0.026 0.000 0.888 175 R HN 0.573 nan 8.270 nan 0.000 0.410 176 G N 3.134 111.957 108.800 0.039 0.000 2.175 176 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 176 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 176 G C -0.134 174.805 174.900 0.064 0.000 0.982 176 G CA 0.117 45.244 45.100 0.045 0.000 0.641 176 G HN 0.570 nan 8.290 nan 0.000 0.527 177 K N 0.933 121.374 120.400 0.069 0.000 2.218 177 K HA 0.314 4.634 4.320 0.000 0.000 0.276 177 K C 0.652 177.326 176.600 0.124 0.000 1.022 177 K CA -0.759 55.590 56.287 0.102 0.000 0.946 177 K CB 0.605 33.155 32.500 0.083 0.000 1.000 177 K HN 0.370 nan 8.250 nan 0.000 0.468 178 H N 4.698 123.813 119.070 0.076 0.000 2.929 178 H HA -0.013 4.543 4.556 0.000 0.000 0.358 178 H C -1.596 173.769 175.328 0.061 0.000 1.111 178 H CA -1.000 55.095 56.048 0.078 0.000 1.409 178 H CB 1.049 30.882 29.762 0.118 0.000 1.373 178 H HN 0.442 nan 8.280 nan 0.000 0.610 179 P HA -0.174 nan 4.420 nan 0.000 0.221 179 P C 1.338 178.721 177.300 0.138 0.000 1.145 179 P CA 1.669 64.774 63.100 0.009 0.000 0.795 179 P CB 0.060 31.713 31.700 -0.078 0.000 0.775 180 S N -1.311 114.639 115.700 0.416 0.000 2.423 180 S HA 0.100 4.570 4.470 0.000 0.000 0.231 180 S C 1.851 176.442 174.600 -0.016 0.000 1.014 180 S CA 1.346 59.660 58.200 0.191 0.000 0.965 180 S CB -1.078 62.248 63.200 0.211 0.000 0.785 180 S HN 0.328 nan 8.310 nan 0.000 0.495 181 G N -0.053 108.771 108.800 0.041 0.000 2.316 181 G HA2 -0.143 3.817 3.960 0.000 0.000 0.203 181 G HA3 -0.143 3.817 3.960 0.000 0.000 0.203 181 G C 0.050 174.931 174.900 -0.031 0.000 0.999 181 G CA -0.303 44.760 45.100 -0.061 0.000 0.649 181 G HN 0.480 nan 8.290 nan 0.000 0.489 182 F N 2.057 122.025 119.950 0.030 0.000 2.496 182 F HA 0.435 4.962 4.527 0.000 0.000 0.344 182 F C 0.952 176.771 175.800 0.032 0.000 1.155 182 F CA -0.025 57.976 58.000 0.002 0.000 1.302 182 F CB 0.582 39.545 39.000 -0.062 0.000 1.159 182 F HN -0.081 nan 8.300 nan 0.000 0.595 183 E N 2.420 122.783 120.200 0.271 0.000 2.156 183 E HA 0.153 4.503 4.350 0.000 0.000 0.279 183 E C -0.547 176.112 176.600 0.099 0.000 0.965 183 E CA -0.408 56.081 56.400 0.149 0.000 0.789 183 E CB 1.276 31.038 29.700 0.104 0.000 1.098 183 E HN 0.570 nan 8.360 nan 0.000 0.397 184 E N 1.113 121.362 120.200 0.081 0.000 2.373 184 E HA 0.286 4.636 4.350 0.000 0.000 0.263 184 E C -0.532 176.068 176.600 0.001 0.000 1.073 184 E CA -0.344 56.073 56.400 0.030 0.000 0.894 184 E CB 1.449 31.183 29.700 0.057 0.000 1.008 184 E HN 0.095 nan 8.360 nan 0.000 0.420 185 V N 2.803 122.695 119.914 -0.036 0.000 2.524 185 V HA 0.199 4.319 4.120 0.000 0.000 0.297 185 V C -0.284 175.767 176.094 -0.072 0.000 1.035 185 V CA -0.846 61.427 62.300 -0.044 0.000 0.867 185 V CB 1.565 33.356 31.823 -0.053 0.000 1.004 185 V HN 0.534 nan 8.190 nan 0.000 0.426 186 R N 3.350 123.807 120.500 -0.072 0.000 2.351 186 R HA 0.475 4.815 4.340 0.000 0.000 0.318 186 R C -0.870 175.286 176.300 -0.240 0.000 1.055 186 R CA 0.261 56.275 56.100 -0.144 0.000 0.968 186 R CB 0.934 31.178 30.300 -0.092 0.000 0.974 186 R HN 0.537 nan 8.270 nan 0.000 0.439 187 V N 5.811 125.540 119.914 -0.309 0.000 2.555 187 V HA 0.340 4.460 4.120 0.000 0.000 0.302 187 V C -0.155 175.691 176.094 -0.413 0.000 1.038 187 V CA -0.325 61.806 62.300 -0.281 0.000 0.887 187 V CB 1.701 33.440 31.823 -0.140 0.000 0.991 187 V HN 0.974 nan 8.190 nan 0.000 0.434 188 H N 5.365 124.430 119.070 -0.008 0.000 2.855 188 H HA 0.285 4.841 4.556 0.000 0.000 0.259 188 H C 0.473 175.797 175.328 -0.006 0.000 0.972 188 H CA 0.604 56.649 56.048 -0.005 0.000 1.213 188 H CB 0.766 30.526 29.762 -0.003 0.000 1.451 188 H HN 0.827 nan 8.280 nan 0.000 0.484 189 N N -0.903 117.850 118.700 0.090 0.000 3.418 189 N HA 0.110 4.850 4.740 0.000 0.000 0.316 189 N C 0.323 175.843 175.510 0.018 0.000 1.601 189 N CA -0.523 52.556 53.050 0.049 0.000 0.805 189 N CB 1.774 40.292 38.487 0.052 0.000 1.873 189 N HN -0.266 nan 8.380 nan 0.000 0.615 190 V N 0.433 120.353 119.914 0.010 0.000 2.591 190 V HA -0.119 4.001 4.120 0.000 0.000 0.249 190 V C 1.428 177.521 176.094 -0.001 0.000 1.053 190 V CA 1.430 63.729 62.300 -0.002 0.000 1.068 190 V CB -0.725 31.096 31.823 -0.003 0.000 0.689 190 V HN 0.618 nan 8.190 nan 0.000 0.462 191 D N 0.295 120.700 120.400 0.008 0.000 2.263 191 D HA -0.147 4.493 4.640 0.000 0.000 0.208 191 D C 1.652 177.957 176.300 0.009 0.000 0.971 191 D CA 1.007 55.012 54.000 0.008 0.000 0.867 191 D CB -0.100 40.707 40.800 0.012 0.000 0.929 191 D HN 0.439 nan 8.370 nan 0.000 0.492 192 D N 0.227 120.635 120.400 0.013 0.000 2.312 192 D HA -0.036 4.604 4.640 0.000 0.000 0.211 192 D C 2.102 178.394 176.300 -0.013 0.000 0.964 192 D CA 0.126 54.131 54.000 0.009 0.000 0.877 192 D CB 0.111 40.918 40.800 0.012 0.000 0.924 192 D HN 0.296 nan 8.370 nan 0.000 0.515 193 L N 0.522 121.734 121.223 -0.019 0.000 2.551 193 L HA 0.007 4.347 4.340 0.000 0.000 0.228 193 L C 1.064 177.920 176.870 -0.024 0.000 1.153 193 L CA 0.329 55.151 54.840 -0.031 0.000 0.851 193 L CB -0.091 41.948 42.059 -0.033 0.000 0.959 193 L HN -0.118 nan 8.230 nan 0.000 0.451 194 E N 0.143 120.335 120.200 -0.014 0.000 2.180 194 E HA 0.292 4.642 4.350 0.000 0.000 0.283 194 E C 0.791 177.386 176.600 -0.008 0.000 1.061 194 E CA 0.568 56.962 56.400 -0.010 0.000 0.861 194 E CB 0.507 30.204 29.700 -0.005 0.000 1.056 194 E HN 0.260 nan 8.360 nan 0.000 0.407 195 G N 2.838 111.633 108.800 -0.009 0.000 2.184 195 G HA2 -0.230 3.730 3.960 0.000 0.000 0.206 195 G HA3 -0.230 3.730 3.960 0.000 0.000 0.206 195 G C 0.032 174.926 174.900 -0.009 0.000 0.995 195 G CA -0.089 45.008 45.100 -0.006 0.000 0.651 195 G HN 0.493 nan 8.290 nan 0.000 0.511 196 V N 2.388 122.291 119.914 -0.018 0.000 2.427 196 V HA 0.379 4.499 4.120 0.000 0.000 0.268 196 V C 0.287 176.367 176.094 -0.024 0.000 1.046 196 V CA -0.421 61.863 62.300 -0.027 0.000 0.970 196 V CB 1.579 33.373 31.823 -0.049 0.000 1.001 196 V HN 0.365 nan 8.190 nan 0.000 0.476 197 D N 4.538 124.932 120.400 -0.010 0.000 2.336 197 D HA 0.141 4.781 4.640 0.000 0.000 0.249 197 D C 1.259 177.561 176.300 0.002 0.000 1.213 197 D CA 0.254 54.258 54.000 0.006 0.000 0.870 197 D CB 1.779 42.595 40.800 0.027 0.000 1.076 197 D HN 0.613 nan 8.370 nan 0.000 0.483 198 G N 3.533 112.329 108.800 -0.007 0.000 2.559 198 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 198 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 198 G C 1.019 175.974 174.900 0.092 0.000 1.126 198 G CA 0.160 45.246 45.100 -0.023 0.000 0.778 198 G HN 0.480 nan 8.290 nan 0.000 0.543 199 D N -0.269 120.212 120.400 0.135 0.000 2.216 199 D HA 0.002 4.642 4.640 0.000 0.000 0.208 199 D C 2.341 178.830 176.300 0.314 0.000 0.960 199 D CA 0.957 55.078 54.000 0.202 0.000 0.861 199 D CB 0.015 40.872 40.800 0.095 0.000 0.985 199 D HN 0.155 nan 8.370 nan 0.000 0.493 200 T N 0.549 115.247 114.554 0.240 0.000 3.033 200 T HA 0.062 4.412 4.350 0.000 0.000 0.248 200 T C 0.474 175.403 174.700 0.381 0.000 1.040 200 T CA 0.381 62.625 62.100 0.240 0.000 1.133 200 T CB 0.579 69.516 68.868 0.115 0.000 0.895 200 T HN 0.108 nan 8.240 nan 0.000 0.465 201 E N 0.439 120.751 120.200 0.187 0.000 2.227 201 E HA 0.714 5.064 4.350 0.000 0.000 0.268 201 E C -0.951 175.408 176.600 -0.401 0.000 0.907 201 E CA -0.859 55.546 56.400 0.009 0.000 0.786 201 E CB 2.178 31.867 29.700 -0.017 0.000 1.191 201 E HN 0.240 nan 8.360 nan 0.000 0.411 202 A N 1.702 124.198 122.820 -0.540 0.000 2.350 202 A HA 0.706 5.026 4.320 0.000 0.000 0.318 202 A C -0.991 176.399 177.584 -0.324 0.000 1.132 202 A CA -0.682 50.931 52.037 -0.706 0.000 0.811 202 A CB 1.715 20.166 19.000 -0.915 0.000 1.313 202 A HN 0.378 nan 8.150 nan 0.000 0.454 203 V N 0.252 120.008 119.914 -0.264 0.000 2.815 203 V HA 0.704 4.824 4.120 0.000 0.000 0.314 203 V C -0.329 175.687 176.094 -0.131 0.000 1.064 203 V CA -0.751 61.451 62.300 -0.164 0.000 0.952 203 V CB 1.863 33.601 31.823 -0.141 0.000 1.020 203 V HN 0.918 nan 8.190 nan 0.000 0.439 204 R N 4.772 125.210 120.500 -0.103 0.000 2.435 204 R HA 0.555 4.895 4.340 0.000 0.000 0.308 204 R C -1.106 175.133 176.300 -0.102 0.000 0.975 204 R CA -0.566 55.488 56.100 -0.077 0.000 0.867 204 R CB 1.169 31.445 30.300 -0.041 0.000 1.171 204 R HN 0.710 nan 8.270 nan 0.000 0.470 205 I N 4.265 124.785 120.570 -0.083 0.000 2.452 205 I HA 0.161 4.331 4.170 0.000 0.000 0.287 205 I C 0.993 177.064 176.117 -0.077 0.000 1.079 205 I CA -0.203 61.041 61.300 -0.093 0.000 1.387 205 I CB 1.255 39.224 38.000 -0.051 0.000 1.404 205 I HN 0.711 nan 8.210 nan 0.000 0.522 206 A N 4.843 127.586 122.820 -0.128 0.000 2.613 206 A HA -0.033 4.287 4.320 0.000 0.000 0.230 206 A C 1.521 179.118 177.584 0.023 0.000 1.051 206 A CA 0.629 52.649 52.037 -0.028 0.000 0.754 206 A CB 0.125 19.190 19.000 0.109 0.000 0.979 206 A HN 0.939 nan 8.150 nan 0.000 0.510 207 S N 1.106 116.828 115.700 0.037 0.000 2.428 207 S HA -0.115 4.355 4.470 0.000 0.000 0.230 207 S C 1.531 176.156 174.600 0.041 0.000 1.014 207 S CA 1.289 59.510 58.200 0.034 0.000 0.957 207 S CB -0.220 62.999 63.200 0.032 0.000 0.784 207 S HN 0.734 nan 8.310 nan 0.000 0.499 208 K N 0.918 121.353 120.400 0.058 0.000 2.148 208 K HA 0.082 4.402 4.320 0.000 0.000 0.204 208 K C 0.115 176.746 176.600 0.051 0.000 1.050 208 K CA 0.530 56.849 56.287 0.054 0.000 0.942 208 K CB -0.393 32.144 32.500 0.062 0.000 0.724 208 K HN 0.273 nan 8.250 nan 0.000 0.446 209 V N 2.038 121.989 119.914 0.062 0.000 2.617 209 V HA -0.018 4.102 4.120 0.000 0.000 0.304 209 V C 0.998 177.110 176.094 0.031 0.000 1.040 209 V CA -0.042 62.288 62.300 0.050 0.000 1.149 209 V CB 0.578 32.429 31.823 0.046 0.000 0.914 209 V HN 0.285 nan 8.190 nan 0.000 0.487 210 G N 3.057 111.873 108.800 0.026 0.000 2.539 210 G HA2 0.437 4.397 3.960 0.000 0.000 0.258 210 G HA3 0.437 4.397 3.960 0.000 0.000 0.258 210 G C 1.050 175.960 174.900 0.016 0.000 1.202 210 G CA -0.036 45.076 45.100 0.019 0.000 0.851 210 G HN 1.056 nan 8.290 nan 0.000 0.556 211 A N 0.933 123.762 122.820 0.015 0.000 1.927 211 A HA -0.171 4.149 4.320 0.000 0.000 0.220 211 A C 2.337 179.926 177.584 0.009 0.000 1.185 211 A CA 2.066 54.111 52.037 0.013 0.000 0.639 211 A CB -0.467 18.541 19.000 0.014 0.000 0.820 211 A HN 0.721 nan 8.150 nan 0.000 0.451 212 R N -0.282 120.223 120.500 0.008 0.000 2.070 212 R HA -0.168 4.172 4.340 0.000 0.000 0.233 212 R C 2.271 178.574 176.300 0.005 0.000 1.137 212 R CA 2.047 58.150 56.100 0.006 0.000 0.945 212 R CB -0.303 30.000 30.300 0.006 0.000 0.845 212 R HN 0.519 nan 8.270 nan 0.000 0.430 213 K N 0.011 120.415 120.400 0.007 0.000 2.217 213 K HA -0.077 4.243 4.320 0.000 0.000 0.202 213 K C 2.204 178.806 176.600 0.003 0.000 1.051 213 K CA 0.791 57.082 56.287 0.007 0.000 0.952 213 K CB 0.111 32.620 32.500 0.014 0.000 0.736 213 K HN 0.156 nan 8.250 nan 0.000 0.453 214 R N 0.654 121.156 120.500 0.004 0.000 2.070 214 R HA -0.170 4.170 4.340 0.000 0.000 0.233 214 R C 2.261 178.555 176.300 -0.010 0.000 1.137 214 R CA 1.917 58.016 56.100 -0.002 0.000 0.945 214 R CB -0.294 30.007 30.300 0.002 0.000 0.845 214 R HN 0.343 nan 8.270 nan 0.000 0.430 215 E N 0.763 120.959 120.200 -0.007 0.000 2.114 215 E HA -0.282 4.068 4.350 0.000 0.000 0.199 215 E C 1.997 178.589 176.600 -0.015 0.000 1.008 215 E CA 1.580 57.973 56.400 -0.012 0.000 0.810 215 E CB 0.081 29.776 29.700 -0.007 0.000 0.739 215 E HN 0.269 nan 8.360 nan 0.000 0.456 216 R N 0.050 120.544 120.500 -0.011 0.000 2.061 216 R HA -0.080 4.260 4.340 0.000 0.000 0.230 216 R C 2.643 178.933 176.300 -0.017 0.000 1.140 216 R CA 1.630 57.723 56.100 -0.012 0.000 0.940 216 R CB -0.414 29.882 30.300 -0.007 0.000 0.839 216 R HN 0.270 nan 8.270 nan 0.000 0.429 217 I N 1.142 121.702 120.570 -0.017 0.000 2.118 217 I HA -0.329 3.842 4.170 0.000 0.000 0.241 217 I C 2.271 178.367 176.117 -0.034 0.000 1.070 217 I CA 1.605 62.891 61.300 -0.024 0.000 1.327 217 I CB -0.405 37.581 38.000 -0.024 0.000 1.034 217 I HN 0.288 nan 8.210 nan 0.000 0.405 218 E N 0.459 120.638 120.200 -0.035 0.000 2.097 218 E HA -0.296 4.054 4.350 0.000 0.000 0.196 218 E C 2.057 178.629 176.600 -0.045 0.000 1.000 218 E CA 1.843 58.216 56.400 -0.045 0.000 0.804 218 E CB -0.129 29.544 29.700 -0.045 0.000 0.740 218 E HN 0.667 nan 8.360 nan 0.000 0.454 219 E N 0.729 120.907 120.200 -0.036 0.000 2.072 219 E HA -0.189 4.161 4.350 0.000 0.000 0.190 219 E C 1.898 178.479 176.600 -0.032 0.000 0.982 219 E CA 0.992 57.371 56.400 -0.034 0.000 0.803 219 E CB -0.141 29.544 29.700 -0.026 0.000 0.755 219 E HN 0.167 nan 8.360 nan 0.000 0.453 220 E N 0.364 120.547 120.200 -0.029 0.000 2.285 220 E HA -0.045 4.305 4.350 0.000 0.000 0.194 220 E C 1.939 178.518 176.600 -0.035 0.000 0.997 220 E CA 0.706 57.090 56.400 -0.028 0.000 0.845 220 E CB -0.001 29.686 29.700 -0.022 0.000 0.782 220 E HN 0.425 nan 8.360 nan 0.000 0.491 221 A N 1.109 123.903 122.820 -0.043 0.000 1.929 221 A HA -0.215 4.105 4.320 0.000 0.000 0.216 221 A C 1.999 179.548 177.584 -0.059 0.000 1.176 221 A CA 1.548 53.551 52.037 -0.056 0.000 0.628 221 A CB -0.420 18.539 19.000 -0.068 0.000 0.816 221 A HN 0.374 nan 8.150 nan 0.000 0.444 222 E N -0.048 120.120 120.200 -0.054 0.000 2.072 222 E HA -0.219 4.131 4.350 0.000 0.000 0.191 222 E C 1.048 177.625 176.600 -0.039 0.000 0.985 222 E CA 1.318 57.688 56.400 -0.051 0.000 0.801 222 E CB -0.215 29.456 29.700 -0.049 0.000 0.750 222 E HN 0.504 nan 8.360 nan 0.000 0.452 223 D N 0.247 120.627 120.400 -0.033 0.000 2.264 223 D HA -0.097 4.543 4.640 0.000 0.000 0.208 223 D C 1.300 177.586 176.300 -0.024 0.000 0.966 223 D CA 1.143 55.128 54.000 -0.026 0.000 0.864 223 D CB 0.086 40.872 40.800 -0.022 0.000 0.933 223 D HN 0.311 nan 8.370 nan 0.000 0.499 224 A N -0.182 122.620 122.820 -0.030 0.000 2.337 224 A HA 0.423 4.743 4.320 0.000 0.000 0.227 224 A C 1.644 179.210 177.584 -0.030 0.000 1.259 224 A CA 0.748 52.768 52.037 -0.028 0.000 0.870 224 A CB -0.154 18.827 19.000 -0.032 0.000 0.927 224 A HN 0.187 nan 8.150 nan 0.000 0.497 225 G N -0.476 108.305 108.800 -0.032 0.000 2.153 225 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 225 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 225 G C 0.050 174.921 174.900 -0.049 0.000 0.994 225 G CA 0.521 45.604 45.100 -0.028 0.000 0.698 225 G HN 0.528 nan 8.290 nan 0.000 0.521 226 I N 0.185 120.708 120.570 -0.077 0.000 2.385 226 I HA 0.399 4.569 4.170 0.000 0.000 0.294 226 I C 0.925 176.947 176.117 -0.159 0.000 0.988 226 I CA -0.966 60.253 61.300 -0.135 0.000 1.265 226 I CB 1.417 39.338 38.000 -0.132 0.000 1.388 226 I HN 0.162 nan 8.210 nan 0.000 0.480 227 R N 4.957 125.309 120.500 -0.248 0.000 2.459 227 R HA 0.562 4.902 4.340 0.000 0.000 0.281 227 R C -1.385 174.775 176.300 -0.233 0.000 1.050 227 R CA -0.412 55.553 56.100 -0.225 0.000 1.055 227 R CB 1.350 31.491 30.300 -0.265 0.000 1.045 227 R HN 0.461 nan 8.270 nan 0.000 0.495 228 V N 6.552 126.369 119.914 -0.161 0.000 2.357 228 V HA 0.138 4.258 4.120 0.000 0.000 0.284 228 V C 1.210 177.239 176.094 -0.109 0.000 1.018 228 V CA -0.481 61.739 62.300 -0.133 0.000 0.841 228 V CB 1.614 33.379 31.823 -0.096 0.000 0.991 228 V HN 0.863 nan 8.190 nan 0.000 0.437 229 L N 3.519 124.674 121.223 -0.114 0.000 2.083 229 L HA -0.050 4.290 4.340 0.000 0.000 0.209 229 L C 1.148 178.026 176.870 0.013 0.000 1.083 229 L CA 1.099 55.899 54.840 -0.067 0.000 0.752 229 L CB -0.153 41.866 42.059 -0.066 0.000 0.899 229 L HN 0.855 nan 8.230 nan 0.000 0.433 230 N N 0.125 118.831 118.700 0.010 0.000 2.898 230 N HA 0.269 5.009 4.740 0.000 0.000 0.245 230 N C -2.810 172.723 175.510 0.039 0.000 1.185 230 N CA -1.454 51.625 53.050 0.049 0.000 0.879 230 N CB 0.402 38.913 38.487 0.041 0.000 1.157 230 N HN 0.049 nan 8.380 nan 0.000 0.503 231 P HA 0.202 nan 4.420 nan 0.000 0.279 231 P C -0.323 176.995 177.300 0.030 0.000 1.252 231 P CA -0.080 63.005 63.100 -0.025 0.000 0.811 231 P CB 1.159 32.777 31.700 -0.137 0.000 1.035 232 T N 2.061 116.600 114.554 -0.024 0.000 2.869 232 T HA 0.229 4.579 4.350 0.000 0.000 0.295 232 T C -0.464 174.215 174.700 -0.036 0.000 0.987 232 T CA 0.425 62.549 62.100 0.041 0.000 1.109 232 T CB -0.246 68.629 68.868 0.012 0.000 0.932 232 T HN 0.175 nan 8.240 nan 0.000 0.518 233 Y N 2.482 122.782 120.300 -0.001 0.000 2.385 233 Y HA 0.448 4.998 4.550 0.000 0.000 0.341 233 Y C 0.260 176.161 175.900 0.000 0.000 0.965 233 Y CA -0.676 57.424 58.100 0.000 0.000 1.180 233 Y CB 0.609 39.071 38.460 0.003 0.000 1.139 233 Y HN 0.305 nan 8.280 nan 0.000 0.502 234 V N 3.240 123.184 119.914 0.051 0.000 2.834 234 V HA 0.376 4.496 4.120 0.000 0.000 0.313 234 V C -0.566 175.556 176.094 0.047 0.000 1.060 234 V CA -1.274 61.050 62.300 0.040 0.000 0.989 234 V CB 1.857 33.681 31.823 0.001 0.000 1.041 234 V HN 0.547 nan 8.190 nan 0.000 0.459 235 E N 1.992 122.216 120.200 0.040 0.000 2.130 235 E HA 0.551 4.901 4.350 0.000 0.000 0.284 235 E C -0.578 176.034 176.600 0.020 0.000 1.018 235 E CA -0.196 56.225 56.400 0.036 0.000 0.817 235 E CB 1.174 30.892 29.700 0.031 0.000 1.078 235 E HN 0.355 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.925 119.914 0.018 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.009 0.000 1.235 236 V CB 0.000 31.824 31.823 0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556