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 2nzj_1_B DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA LYRVVLLGDP GVGKTSLASL DATA SEQUENCE FAGKQERDLH EQLGEDVYER TLTVDGEDTT LVVVDTWEXX XXXXSWSQES DATA SEQUENCE CLQGGSAYVI VYSIADRGSF ESASELRIQL RRTXXXXXVP IILVGNKADL DATA SEQUENCE ARCREVSVEE GRACAVVFDC KFIETSATLQ HNVAELFEGV VRQLRLRRR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.250 176.300 -0.083 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 80 L N 0.603 121.528 121.223 -0.496 0.000 2.409 80 L HA 0.839 5.178 4.340 -0.001 0.000 0.272 80 L C -1.832 174.782 176.870 -0.426 0.000 0.980 80 L CA -0.341 54.294 54.840 -0.342 0.000 0.826 80 L CB 1.592 43.554 42.059 -0.162 0.000 1.268 80 L HN 0.753 nan 8.230 nan 0.000 0.407 81 Y N 3.324 123.622 120.300 -0.004 0.000 2.462 81 Y HA 0.531 5.080 4.550 -0.001 0.000 0.346 81 Y C -0.350 175.525 175.900 -0.041 0.000 0.976 81 Y CA -0.896 57.188 58.100 -0.026 0.000 1.044 81 Y CB 2.053 40.497 38.460 -0.027 0.000 1.230 81 Y HN 0.451 nan 8.280 nan 0.000 0.455 82 R N 2.337 122.900 120.500 0.105 0.000 2.207 82 R HA 0.631 4.971 4.340 -0.001 0.000 0.334 82 R C -1.905 174.349 176.300 -0.077 0.000 1.013 82 R CA -0.404 55.697 56.100 0.001 0.000 0.858 82 R CB 0.689 30.975 30.300 -0.024 0.000 1.094 82 R HN 0.555 nan 8.270 nan 0.000 0.457 83 V N 5.861 125.725 119.914 -0.083 0.000 2.384 83 V HA 0.319 4.439 4.120 -0.001 0.000 0.287 83 V C -0.393 175.630 176.094 -0.118 0.000 1.020 83 V CA -0.752 61.467 62.300 -0.135 0.000 0.850 83 V CB 1.814 33.581 31.823 -0.092 0.000 0.987 83 V HN 0.505 nan 8.190 nan 0.000 0.436 84 V N 6.551 126.363 119.914 -0.170 0.000 2.398 84 V HA 0.446 4.566 4.120 -0.001 0.000 0.286 84 V C -0.085 176.011 176.094 0.004 0.000 1.026 84 V CA -0.559 61.709 62.300 -0.052 0.000 0.868 84 V CB 1.673 33.489 31.823 -0.012 0.000 0.982 84 V HN 0.632 nan 8.190 nan 0.000 0.443 85 L N 6.304 127.547 121.223 0.033 0.000 2.265 85 L HA 0.528 4.867 4.340 -0.001 0.000 0.288 85 L C -0.406 176.454 176.870 -0.016 0.000 1.058 85 L CA 0.019 54.874 54.840 0.024 0.000 0.809 85 L CB 0.885 42.990 42.059 0.075 0.000 1.179 85 L HN 0.452 nan 8.230 nan 0.000 0.429 86 L N 2.824 123.965 121.223 -0.137 0.000 2.303 86 L HA 0.971 5.311 4.340 -0.001 0.000 0.266 86 L C 0.260 177.033 176.870 -0.162 0.000 1.011 86 L CA -0.758 53.826 54.840 -0.426 0.000 0.818 86 L CB 2.069 43.729 42.059 -0.665 0.000 1.326 86 L HN 0.718 nan 8.230 nan 0.000 0.435 87 G N 0.258 109.021 108.800 -0.062 0.000 2.326 87 G HA2 0.032 3.991 3.960 -0.001 0.000 0.413 87 G HA3 0.032 3.991 3.960 -0.001 0.000 0.413 87 G C -1.847 173.271 174.900 0.362 0.000 1.444 87 G CA -0.977 44.230 45.100 0.178 0.000 1.002 87 G HN 0.442 nan 8.290 nan 0.000 0.649 88 D N 0.995 121.555 120.400 0.266 0.000 2.378 88 D HA 0.428 5.068 4.640 -0.001 0.000 0.238 88 D C -1.800 174.604 176.300 0.174 0.000 1.180 88 D CA -0.152 53.977 54.000 0.215 0.000 0.895 88 D CB 0.492 41.388 40.800 0.159 0.000 1.192 88 D HN 0.228 nan 8.370 nan 0.000 0.438 89 P HA 0.191 nan 4.420 nan 0.000 0.269 89 P C 0.704 178.058 177.300 0.089 0.000 1.209 89 P CA 0.250 63.406 63.100 0.094 0.000 0.776 89 P CB 0.722 32.456 31.700 0.055 0.000 0.876 90 G N 1.174 110.023 108.800 0.082 0.000 2.195 90 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 90 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.246 90 G C 0.716 175.661 174.900 0.074 0.000 0.984 90 G CA 0.279 45.421 45.100 0.070 0.000 0.633 90 G HN 0.556 nan 8.290 nan 0.000 0.525 91 V N -2.009 117.958 119.914 0.089 0.000 3.129 91 V HA 0.554 4.673 4.120 -0.001 0.000 0.259 91 V C 1.870 177.993 176.094 0.049 0.000 1.116 91 V CA 1.694 64.042 62.300 0.081 0.000 1.127 91 V CB -0.069 31.819 31.823 0.108 0.000 0.742 91 V HN 2.259 nan 8.190 nan 0.000 0.474 92 G N 0.113 108.945 108.800 0.054 0.000 2.145 92 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.145 92 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.145 92 G C 0.551 175.478 174.900 0.045 0.000 1.017 92 G CA 0.249 45.372 45.100 0.039 0.000 0.682 92 G HN 0.448 nan 8.290 nan 0.000 0.504 93 K N -0.215 120.227 120.400 0.069 0.000 2.009 93 K HA -0.079 4.240 4.320 -0.001 0.000 0.210 93 K C 2.529 179.178 176.600 0.083 0.000 1.049 93 K CA 1.950 58.287 56.287 0.084 0.000 0.929 93 K CB -0.319 32.255 32.500 0.125 0.000 0.714 93 K HN 0.296 nan 8.250 nan 0.000 0.440 94 T N 0.937 115.542 114.554 0.086 0.000 2.788 94 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 94 T C 2.087 176.787 174.700 0.000 0.000 1.044 94 T CA 1.429 63.571 62.100 0.069 0.000 1.139 94 T CB -0.132 68.795 68.868 0.097 0.000 0.867 94 T HN 0.152 nan 8.240 nan 0.000 0.454 95 S N 1.373 117.083 115.700 0.018 0.000 2.368 95 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 95 S C 2.029 176.633 174.600 0.006 0.000 1.029 95 S CA 0.812 59.014 58.200 0.004 0.000 0.988 95 S CB -0.426 62.785 63.200 0.018 0.000 0.838 95 S HN 0.368 nan 8.310 nan 0.000 0.462 96 L N 1.152 122.402 121.223 0.045 0.000 2.046 96 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 96 L C 2.790 179.738 176.870 0.130 0.000 1.077 96 L CA 1.217 56.135 54.840 0.130 0.000 0.747 96 L CB -0.686 41.464 42.059 0.151 0.000 0.896 96 L HN 0.323 nan 8.230 nan 0.000 0.432 97 A N -0.520 122.298 122.820 -0.003 0.000 1.930 97 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 97 A C 2.492 179.791 177.584 -0.476 0.000 1.175 97 A CA 1.985 53.884 52.037 -0.230 0.000 0.627 97 A CB -0.521 18.282 19.000 -0.328 0.000 0.815 97 A HN 0.403 nan 8.150 nan 0.000 0.443 98 S N 0.070 115.528 115.700 -0.404 0.000 2.368 98 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 98 S C 1.798 176.285 174.600 -0.188 0.000 1.029 98 S CA 1.292 59.291 58.200 -0.335 0.000 0.988 98 S CB -0.439 62.655 63.200 -0.176 0.000 0.838 98 S HN 0.496 nan 8.310 nan 0.000 0.462 99 L N 0.222 121.383 121.223 -0.103 0.000 2.083 99 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 99 L C 2.285 179.085 176.870 -0.116 0.000 1.083 99 L CA 1.319 56.121 54.840 -0.063 0.000 0.752 99 L CB -0.487 41.582 42.059 0.017 0.000 0.899 99 L HN 0.293 nan 8.230 nan 0.000 0.433 100 F N 0.903 120.647 119.950 -0.344 0.000 2.102 100 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 100 F C 2.382 177.961 175.800 -0.369 0.000 1.105 100 F CA 1.443 59.095 58.000 -0.580 0.000 1.239 100 F CB -0.243 38.030 39.000 -1.212 0.000 0.991 100 F HN -0.024 nan 8.300 nan 0.000 0.474 101 A N 0.207 122.785 122.820 -0.402 0.000 1.929 101 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 101 A C 1.883 179.293 177.584 -0.289 0.000 1.176 101 A CA 0.949 52.773 52.037 -0.355 0.000 0.628 101 A CB -1.534 17.427 19.000 -0.065 0.000 0.816 101 A HN 0.440 nan 8.150 nan 0.000 0.444 102 G N -0.343 108.322 108.800 -0.225 0.000 2.770 102 G HA2 0.485 4.444 3.960 -0.001 0.000 0.307 102 G HA3 0.485 4.444 3.960 -0.001 0.000 0.307 102 G C -0.060 174.779 174.900 -0.100 0.000 0.863 102 G CA 0.575 45.598 45.100 -0.130 0.000 1.595 102 G HN 0.741 nan 8.290 nan 0.000 0.496 103 K N 0.527 120.875 120.400 -0.087 0.000 3.157 103 K HA 0.726 5.046 4.320 -0.001 0.000 0.173 103 K C -0.011 176.563 176.600 -0.043 0.000 1.127 103 K CA -0.009 56.242 56.287 -0.059 0.000 0.849 103 K CB 0.101 32.562 32.500 -0.065 0.000 1.038 103 K HN 1.053 nan 8.250 nan 0.000 0.603 104 Q N 0.524 120.309 119.800 -0.024 0.000 2.324 104 Q HA 0.531 4.871 4.340 -0.001 0.000 0.257 104 Q C 1.254 177.252 176.000 -0.003 0.000 1.080 104 Q CA 0.534 56.334 55.803 -0.005 0.000 0.907 104 Q CB -0.309 28.442 28.738 0.022 0.000 1.274 104 Q HN 1.231 nan 8.270 nan 0.000 0.434 105 E N 2.574 122.769 120.200 -0.007 0.000 2.049 105 E HA -0.102 4.247 4.350 -0.001 0.000 0.198 105 E C 1.043 177.644 176.600 0.002 0.000 1.007 105 E CA 1.870 58.266 56.400 -0.006 0.000 0.809 105 E CB -0.303 29.392 29.700 -0.008 0.000 0.749 105 E HN 0.945 nan 8.360 nan 0.000 0.450 106 R N -3.224 117.280 120.500 0.008 0.000 2.764 106 R HA 0.579 4.919 4.340 -0.001 0.000 0.270 106 R C -0.818 175.496 176.300 0.023 0.000 1.014 106 R CA -0.231 55.877 56.100 0.014 0.000 0.904 106 R CB 0.418 30.726 30.300 0.012 0.000 1.236 106 R HN 0.109 nan 8.270 nan 0.000 0.466 107 D N 2.098 122.515 120.400 0.029 0.000 2.336 107 D HA 0.338 4.978 4.640 -0.001 0.000 0.249 107 D C 0.072 176.402 176.300 0.051 0.000 1.213 107 D CA -0.503 53.521 54.000 0.039 0.000 0.870 107 D CB 0.370 41.196 40.800 0.042 0.000 1.076 107 D HN 0.409 nan 8.370 nan 0.000 0.483 108 L N 2.630 123.876 121.223 0.039 0.000 2.462 108 L HA 0.132 4.471 4.340 -0.001 0.000 0.283 108 L C 2.049 178.948 176.870 0.048 0.000 1.166 108 L CA -0.429 54.433 54.840 0.037 0.000 0.964 108 L CB 0.064 42.127 42.059 0.007 0.000 1.294 108 L HN 0.713 nan 8.230 nan 0.000 0.449 109 H N 3.680 122.745 119.070 -0.008 0.000 2.421 109 H HA -0.145 4.411 4.556 -0.001 0.000 0.298 109 H C 1.627 176.949 175.328 -0.011 0.000 1.087 109 H CA 1.837 57.880 56.048 -0.008 0.000 1.330 109 H CB 0.589 30.347 29.762 -0.006 0.000 1.388 109 H HN 0.788 nan 8.280 nan 0.000 0.526 110 E N 1.024 121.165 120.200 -0.098 0.000 2.427 110 E HA -0.061 4.289 4.350 -0.001 0.000 0.196 110 E C 0.763 177.289 176.600 -0.124 0.000 1.028 110 E CA 0.433 56.746 56.400 -0.144 0.000 0.864 110 E CB -0.465 29.223 29.700 -0.021 0.000 0.813 110 E HN 0.600 nan 8.360 nan 0.000 0.514 111 Q N 1.600 121.342 119.800 -0.096 0.000 2.297 111 Q HA 0.345 4.685 4.340 -0.001 0.000 0.267 111 Q C -0.237 175.705 176.000 -0.097 0.000 1.006 111 Q CA -0.248 55.508 55.803 -0.079 0.000 0.896 111 Q CB 0.084 nan 28.738 nan 0.000 1.186 111 Q HN 0.334 nan 8.270 nan 0.000 0.392 112 L N 3.126 124.298 121.223 -0.085 0.000 2.367 112 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 112 L C 0.997 177.818 176.870 -0.082 0.000 1.129 112 L CA 1.804 56.595 54.840 -0.082 0.000 0.839 112 L CB 0.496 42.514 42.059 -0.068 0.000 1.133 112 L HN 1.399 nan 8.230 nan 0.000 0.453 113 G N 2.395 111.148 108.800 -0.079 0.000 2.846 113 G HA2 0.273 4.232 3.960 -0.001 0.000 0.660 113 G HA3 0.273 4.232 3.960 -0.001 0.000 0.660 113 G C -0.627 174.217 174.900 -0.093 0.000 1.464 113 G CA -0.077 44.975 45.100 -0.080 0.000 0.891 113 G HN 1.077 nan 8.290 nan 0.000 0.552 114 E N -0.810 119.331 120.200 -0.099 0.000 2.410 114 E HA 0.716 5.066 4.350 -0.001 0.000 0.269 114 E C 0.441 176.929 176.600 -0.186 0.000 0.937 114 E CA 0.423 56.746 56.400 -0.127 0.000 0.793 114 E CB 0.731 30.385 29.700 -0.076 0.000 1.314 114 E HN 1.821 nan 8.360 nan 0.000 0.447 115 D N -1.699 118.507 120.400 -0.323 0.000 3.068 115 D HA -0.128 4.511 4.640 -0.001 0.000 0.218 115 D C -0.306 175.686 176.300 -0.514 0.000 1.145 115 D CA 1.193 54.928 54.000 -0.441 0.000 0.896 115 D CB -2.140 38.603 40.800 -0.096 0.000 1.105 115 D HN 0.550 nan 8.370 nan 0.000 0.423 116 V N 0.456 120.054 119.914 -0.526 0.000 2.483 116 V HA 0.553 4.672 4.120 -0.001 0.000 0.295 116 V C -0.066 175.745 176.094 -0.471 0.000 1.035 116 V CA -0.614 61.475 62.300 -0.351 0.000 0.896 116 V CB 1.451 33.177 31.823 -0.162 0.000 0.986 116 V HN 0.046 nan 8.190 nan 0.000 0.447 117 Y N 1.106 121.449 120.300 0.072 0.000 2.391 117 Y HA 0.582 5.132 4.550 -0.001 0.000 0.341 117 Y C 0.010 176.049 175.900 0.231 0.000 0.965 117 Y CA -0.655 57.528 58.100 0.137 0.000 1.067 117 Y CB 2.301 40.883 38.460 0.202 0.000 1.199 117 Y HN 0.552 nan 8.280 nan 0.000 0.450 118 E N 4.246 124.631 120.200 0.307 0.000 2.246 118 E HA 0.662 5.011 4.350 -0.001 0.000 0.266 118 E C -1.648 174.993 176.600 0.068 0.000 0.880 118 E CA -0.906 55.624 56.400 0.217 0.000 0.762 118 E CB 2.081 31.836 29.700 0.091 0.000 1.180 118 E HN 0.784 nan 8.360 nan 0.000 0.416 119 R N 1.843 122.378 120.500 0.058 0.000 2.604 119 R HA 0.430 4.769 4.340 -0.001 0.000 0.270 119 R C -1.237 175.048 176.300 -0.025 0.000 1.052 119 R CA -0.426 55.571 56.100 -0.172 0.000 0.902 119 R CB 2.333 32.214 30.300 -0.697 0.000 1.233 119 R HN 0.614 nan 8.270 nan 0.000 0.455 120 T N 4.889 119.414 114.554 -0.049 0.000 2.744 120 T HA 0.401 4.750 4.350 -0.001 0.000 0.291 120 T C -0.211 174.480 174.700 -0.014 0.000 0.957 120 T CA -0.341 61.756 62.100 -0.005 0.000 1.002 120 T CB 0.392 69.251 68.868 -0.014 0.000 0.919 120 T HN 0.252 nan 8.240 nan 0.000 0.468 121 L N 2.919 124.162 121.223 0.034 0.000 2.334 121 L HA 0.483 4.822 4.340 -0.001 0.000 0.276 121 L C 0.464 177.358 176.870 0.040 0.000 1.014 121 L CA -0.887 53.975 54.840 0.036 0.000 0.815 121 L CB 1.736 43.853 42.059 0.097 0.000 1.268 121 L HN 0.512 nan 8.230 nan 0.000 0.428 122 T N 2.553 117.122 114.554 0.025 0.000 2.744 122 T HA 0.527 4.876 4.350 -0.001 0.000 0.291 122 T C -0.283 174.436 174.700 0.033 0.000 0.957 122 T CA -0.314 61.801 62.100 0.024 0.000 1.002 122 T CB 1.133 70.007 68.868 0.010 0.000 0.919 122 T HN 0.219 nan 8.240 nan 0.000 0.468 123 V N 3.332 123.269 119.914 0.039 0.000 2.686 123 V HA 0.302 4.421 4.120 -0.001 0.000 0.306 123 V C -0.414 175.700 176.094 0.033 0.000 1.065 123 V CA -1.144 61.180 62.300 0.040 0.000 0.894 123 V CB 1.943 33.799 31.823 0.055 0.000 1.004 123 V HN 0.908 nan 8.190 nan 0.000 0.424 124 D N 3.659 124.074 120.400 0.025 0.000 2.692 124 D HA -0.203 4.437 4.640 -0.001 0.000 0.233 124 D C 1.331 177.643 176.300 0.019 0.000 1.172 124 D CA 1.772 55.784 54.000 0.021 0.000 0.636 124 D CB -0.977 39.836 40.800 0.021 0.000 1.028 124 D HN 1.580 nan 8.370 nan 0.000 0.419 125 G N -0.113 108.697 108.800 0.017 0.000 2.155 125 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 125 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 125 G C 0.073 174.983 174.900 0.015 0.000 0.983 125 G CA 0.703 45.812 45.100 0.014 0.000 0.676 125 G HN 0.669 nan 8.290 nan 0.000 0.528 126 E N 0.252 120.464 120.200 0.021 0.000 2.272 126 E HA 0.465 4.814 4.350 -0.001 0.000 0.269 126 E C -1.437 175.180 176.600 0.028 0.000 0.877 126 E CA -0.902 55.512 56.400 0.023 0.000 0.755 126 E CB 1.236 30.953 29.700 0.029 0.000 1.192 126 E HN 0.048 nan 8.360 nan 0.000 0.422 127 D N 1.892 122.305 120.400 0.021 0.000 2.210 127 D HA 0.411 5.051 4.640 -0.001 0.000 0.249 127 D C -0.960 175.357 176.300 0.028 0.000 1.062 127 D CA 0.157 54.170 54.000 0.021 0.000 0.891 127 D CB 1.897 42.701 40.800 0.007 0.000 1.186 127 D HN 0.225 nan 8.370 nan 0.000 0.432 128 T N 0.905 115.487 114.554 0.046 0.000 3.032 128 T HA 0.342 4.692 4.350 -0.001 0.000 0.312 128 T C -0.605 174.137 174.700 0.070 0.000 1.078 128 T CA -0.621 61.514 62.100 0.057 0.000 1.028 128 T CB 1.502 70.452 68.868 0.136 0.000 1.091 128 T HN 0.104 nan 8.240 nan 0.000 0.457 129 T N 4.153 118.726 114.554 0.033 0.000 2.767 129 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 129 T C -0.143 174.628 174.700 0.118 0.000 0.963 129 T CA -0.552 61.586 62.100 0.063 0.000 1.019 129 T CB 0.294 69.171 68.868 0.015 0.000 0.923 129 T HN 0.300 nan 8.240 nan 0.000 0.468 130 L N 3.077 124.428 121.223 0.214 0.000 2.334 130 L HA 0.630 4.969 4.340 -0.001 0.000 0.276 130 L C -0.469 176.522 176.870 0.201 0.000 1.014 130 L CA -1.225 53.739 54.840 0.207 0.000 0.815 130 L CB 1.835 44.003 42.059 0.182 0.000 1.268 130 L HN 0.321 nan 8.230 nan 0.000 0.428 131 V N 3.806 123.780 119.914 0.099 0.000 2.347 131 V HA 0.306 4.426 4.120 -0.001 0.000 0.280 131 V C 0.013 176.109 176.094 0.003 0.000 1.021 131 V CA -0.571 61.777 62.300 0.081 0.000 0.847 131 V CB 1.914 33.762 31.823 0.041 0.000 0.990 131 V HN 0.409 nan 8.190 nan 0.000 0.444 132 V N 6.261 126.169 119.914 -0.009 0.000 2.370 132 V HA 0.406 4.525 4.120 -0.001 0.000 0.279 132 V C -0.014 176.130 176.094 0.084 0.000 1.029 132 V CA -0.507 61.750 62.300 -0.072 0.000 0.870 132 V CB 1.798 33.404 31.823 -0.362 0.000 0.984 132 V HN 0.602 nan 8.190 nan 0.000 0.451 133 V N 3.944 123.890 119.914 0.054 0.000 2.394 133 V HA 0.413 4.532 4.120 -0.001 0.000 0.282 133 V C -0.148 176.021 176.094 0.125 0.000 1.031 133 V CA -0.286 62.053 62.300 0.065 0.000 0.881 133 V CB 1.719 33.557 31.823 0.026 0.000 0.982 133 V HN 0.974 nan 8.190 nan 0.000 0.451 134 D N 2.878 123.373 120.400 0.158 0.000 2.739 134 D HA 0.233 4.873 4.640 -0.001 0.000 0.335 134 D C 0.765 177.168 176.300 0.172 0.000 1.216 134 D CA 0.081 54.207 54.000 0.209 0.000 0.808 134 D CB 0.635 41.632 40.800 0.328 0.000 1.121 134 D HN 0.619 nan 8.370 nan 0.000 0.499 135 T N -2.303 112.355 114.554 0.172 0.000 3.170 135 T HA 0.105 4.455 4.350 -0.001 0.000 0.288 135 T C 0.400 175.215 174.700 0.193 0.000 0.992 135 T CA -0.709 61.473 62.100 0.137 0.000 0.909 135 T CB -0.447 68.467 68.868 0.077 0.000 1.133 135 T HN 0.319 nan 8.240 nan 0.000 0.530 136 W N 3.033 124.361 121.300 0.046 0.000 2.368 136 W HA 0.510 5.169 4.660 -0.001 0.000 0.316 136 W C 0.009 176.553 176.519 0.041 0.000 1.375 136 W CA 0.078 57.450 57.345 0.046 0.000 1.261 136 W CB 0.288 29.781 29.460 0.055 0.000 1.298 136 W HN 0.476 nan 8.180 nan 0.000 0.539 145 W N 4.079 125.388 121.300 0.016 0.000 2.335 145 W HA -0.097 4.563 4.660 -0.001 0.000 0.311 145 W C 2.424 178.966 176.519 0.038 0.000 1.213 145 W CA 3.389 60.749 57.345 0.024 0.000 1.274 145 W CB -0.781 28.690 29.460 0.019 0.000 1.148 145 W HN 0.591 nan 8.180 nan 0.000 0.498 146 S N -0.132 115.573 115.700 0.007 0.000 2.436 146 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 146 S C 2.040 176.647 174.600 0.012 0.000 1.014 146 S CA 1.769 59.880 58.200 -0.150 0.000 0.950 146 S CB -0.896 62.191 63.200 -0.189 0.000 0.784 146 S HN 0.430 nan 8.310 nan 0.000 0.504 147 Q N 0.906 120.748 119.800 0.070 0.000 2.096 147 Q HA 0.130 4.470 4.340 -0.001 0.000 0.197 147 Q C 2.202 178.305 176.000 0.172 0.000 0.964 147 Q CA 1.789 57.660 55.803 0.114 0.000 0.838 147 Q CB -1.924 26.834 28.738 0.033 0.000 0.906 147 Q HN 1.009 nan 8.270 nan 0.000 0.444 148 E N 0.664 120.962 120.200 0.163 0.000 2.409 148 E HA -0.027 4.323 4.350 -0.001 0.000 0.198 148 E C 1.981 178.706 176.600 0.209 0.000 1.024 148 E CA 1.732 58.243 56.400 0.185 0.000 0.861 148 E CB -0.433 29.374 29.700 0.179 0.000 0.788 148 E HN 0.995 nan 8.360 nan 0.000 0.521 149 S N -1.471 114.350 115.700 0.203 0.000 2.520 149 S HA -0.024 4.446 4.470 -0.001 0.000 0.219 149 S C 2.079 176.766 174.600 0.144 0.000 1.028 149 S CA 0.631 58.944 58.200 0.189 0.000 0.921 149 S CB -0.769 62.539 63.200 0.181 0.000 0.844 149 S HN 1.018 nan 8.310 nan 0.000 0.495 150 C N 0.923 120.312 119.300 0.148 0.000 2.522 150 C HA 0.437 4.897 4.460 -0.001 0.000 0.271 150 C C 1.844 176.974 174.990 0.233 0.000 1.425 150 C CA -0.354 58.758 59.018 0.157 0.000 1.751 150 C CB -1.931 25.902 27.740 0.155 0.000 1.775 150 C HN 0.571 nan 8.230 nan 0.000 0.557 151 L N 0.385 121.720 121.223 0.185 0.000 2.627 151 L HA 0.137 4.476 4.340 -0.001 0.000 0.233 151 L C 2.830 179.784 176.870 0.139 0.000 1.144 151 L CA 1.123 56.016 54.840 0.088 0.000 0.892 151 L CB -0.485 41.572 42.059 -0.004 0.000 1.039 151 L HN 0.667 nan 8.230 nan 0.000 0.442 152 Q N -0.644 119.272 119.800 0.194 0.000 2.532 152 Q HA 0.180 4.520 4.340 -0.001 0.000 0.247 152 Q C 1.942 178.040 176.000 0.163 0.000 0.872 152 Q CA 0.606 56.506 55.803 0.162 0.000 0.963 152 Q CB -0.349 28.467 28.738 0.130 0.000 1.159 152 Q HN 0.378 nan 8.270 nan 0.000 0.598 153 G N 0.571 109.450 108.800 0.132 0.000 2.939 153 G HA2 0.394 4.354 3.960 -0.001 0.000 0.210 153 G HA3 0.394 4.354 3.960 -0.001 0.000 0.210 153 G C 0.952 175.850 174.900 -0.004 0.000 1.160 153 G CA 0.614 45.752 45.100 0.064 0.000 0.770 153 G HN 0.761 nan 8.290 nan 0.000 0.543 154 G N 0.391 109.148 108.800 -0.072 0.000 2.398 154 G HA2 0.346 4.305 3.960 -0.001 0.000 0.246 154 G HA3 0.346 4.305 3.960 -0.001 0.000 0.246 154 G C 0.908 175.615 174.900 -0.321 0.000 1.289 154 G CA 0.182 45.045 45.100 -0.394 0.000 0.869 154 G HN 0.127 nan 8.290 nan 0.000 0.543 155 S N 0.845 116.405 115.700 -0.233 0.000 2.406 155 S HA 0.286 4.755 4.470 -0.001 0.000 0.228 155 S C 1.104 175.545 174.600 -0.264 0.000 1.020 155 S CA 1.052 59.158 58.200 -0.156 0.000 0.965 155 S CB 0.054 63.241 63.200 -0.023 0.000 0.798 155 S HN 1.144 nan 8.310 nan 0.000 0.488 156 A N 0.106 122.693 122.820 -0.389 0.000 2.572 156 A HA 0.751 5.070 4.320 -0.001 0.000 0.295 156 A C -1.980 175.289 177.584 -0.526 0.000 1.072 156 A CA -0.686 51.142 52.037 -0.348 0.000 0.691 156 A CB 0.905 19.768 19.000 -0.229 0.000 1.291 156 A HN 0.236 nan 8.150 nan 0.000 0.404 157 Y N 0.182 120.426 120.300 -0.093 0.000 2.376 157 Y HA 0.530 5.080 4.550 -0.001 0.000 0.340 157 Y C -0.154 175.675 175.900 -0.118 0.000 0.965 157 Y CA -0.781 57.254 58.100 -0.108 0.000 1.078 157 Y CB 2.461 40.849 38.460 -0.119 0.000 1.193 157 Y HN 0.379 nan 8.280 nan 0.000 0.452 158 V N 5.733 125.653 119.914 0.010 0.000 2.313 158 V HA 0.322 4.442 4.120 -0.001 0.000 0.278 158 V C -0.143 175.923 176.094 -0.046 0.000 1.017 158 V CA -0.675 61.590 62.300 -0.059 0.000 0.823 158 V CB 0.630 32.372 31.823 -0.134 0.000 1.010 158 V HN 0.615 nan 8.190 nan 0.000 0.443 159 I N 5.783 126.334 120.570 -0.032 0.000 2.291 159 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 159 I C -0.149 175.984 176.117 0.027 0.000 1.064 159 I CA -0.181 61.105 61.300 -0.024 0.000 1.269 159 I CB 1.153 39.148 38.000 -0.008 0.000 1.418 159 I HN 0.279 nan 8.210 nan 0.000 0.485 160 V N 7.633 127.559 119.914 0.020 0.000 2.472 160 V HA 0.396 4.516 4.120 -0.001 0.000 0.290 160 V C -0.393 175.777 176.094 0.125 0.000 1.037 160 V CA -0.590 61.713 62.300 0.004 0.000 0.908 160 V CB 1.070 32.879 31.823 -0.024 0.000 0.985 160 V HN 0.602 nan 8.190 nan 0.000 0.454 161 Y N 1.614 121.968 120.300 0.090 0.000 2.633 161 Y HA 0.805 5.355 4.550 -0.001 0.000 0.339 161 Y C -0.036 175.925 175.900 0.101 0.000 1.045 161 Y CA -1.280 56.897 58.100 0.127 0.000 1.098 161 Y CB 1.778 40.373 38.460 0.225 0.000 1.296 161 Y HN 0.448 nan 8.280 nan 0.000 0.494 162 S N 1.275 117.148 115.700 0.289 0.000 2.442 162 S HA 0.297 4.766 4.470 -0.001 0.000 0.297 162 S C 0.740 175.522 174.600 0.303 0.000 1.131 162 S CA -0.641 57.657 58.200 0.164 0.000 1.092 162 S CB 0.002 63.281 63.200 0.133 0.000 0.998 162 S HN 0.793 nan 8.310 nan 0.000 0.478 163 I N 3.744 124.413 120.570 0.165 0.000 2.850 163 I HA 0.159 4.329 4.170 -0.001 0.000 0.266 163 I C 1.607 177.798 176.117 0.123 0.000 1.257 163 I CA 1.468 62.890 61.300 0.203 0.000 1.465 163 I CB -0.396 37.669 38.000 0.108 0.000 1.091 163 I HN 0.563 nan 8.210 nan 0.000 0.467 164 A N -0.228 122.654 122.820 0.103 0.000 2.308 164 A HA 0.183 4.502 4.320 -0.001 0.000 0.217 164 A C 0.402 178.035 177.584 0.082 0.000 1.216 164 A CA 0.301 52.382 52.037 0.073 0.000 0.864 164 A CB -0.372 18.660 19.000 0.054 0.000 0.902 164 A HN 0.477 nan 8.150 nan 0.000 0.499 165 D N -1.148 119.325 120.400 0.120 0.000 2.346 165 D HA 0.366 5.005 4.640 -0.001 0.000 0.255 165 D C 0.886 177.271 176.300 0.141 0.000 1.276 165 D CA -0.498 53.572 54.000 0.117 0.000 0.941 165 D CB 0.835 41.708 40.800 0.122 0.000 1.199 165 D HN 0.027 nan 8.370 nan 0.000 0.537 166 R N 2.344 122.907 120.500 0.105 0.000 2.134 166 R HA -0.133 4.206 4.340 -0.001 0.000 0.248 166 R C 2.061 178.441 176.300 0.134 0.000 1.143 166 R CA 2.378 58.548 56.100 0.117 0.000 0.957 166 R CB -0.644 29.703 30.300 0.079 0.000 0.867 166 R HN 0.511 nan 8.270 nan 0.000 0.441 167 G N -1.002 107.856 108.800 0.098 0.000 2.469 167 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.220 167 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.220 167 G C 1.466 176.421 174.900 0.090 0.000 1.136 167 G CA 1.243 46.390 45.100 0.078 0.000 0.759 167 G HN 0.559 nan 8.290 nan 0.000 0.562 168 S N 0.005 115.787 115.700 0.137 0.000 2.383 168 S HA -0.048 4.422 4.470 -0.001 0.000 0.227 168 S C 2.136 176.843 174.600 0.179 0.000 1.026 168 S CA 1.234 59.539 58.200 0.176 0.000 0.981 168 S CB -0.466 62.874 63.200 0.234 0.000 0.818 168 S HN 0.303 nan 8.310 nan 0.000 0.472 169 F N 2.764 122.683 119.950 -0.052 0.000 2.146 169 F HA 0.086 4.613 4.527 -0.001 0.000 0.298 169 F C 2.208 177.890 175.800 -0.197 0.000 1.096 169 F CA 1.557 59.350 58.000 -0.345 0.000 1.275 169 F CB -0.537 38.131 39.000 -0.553 0.000 1.008 169 F HN 0.233 nan 8.300 nan 0.000 0.480 170 E N -0.078 120.003 120.200 -0.198 0.000 2.110 170 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 170 E C 2.449 178.935 176.600 -0.189 0.000 0.988 170 E CA 1.263 57.518 56.400 -0.243 0.000 0.804 170 E CB -0.476 29.176 29.700 -0.080 0.000 0.745 170 E HN 0.601 nan 8.360 nan 0.000 0.458 171 S N 1.041 116.693 115.700 -0.080 0.000 2.453 171 S HA 0.065 4.535 4.470 -0.001 0.000 0.231 171 S C 2.084 176.661 174.600 -0.040 0.000 1.005 171 S CA 0.999 59.188 58.200 -0.019 0.000 0.949 171 S CB -0.260 62.978 63.200 0.062 0.000 0.774 171 S HN 0.232 nan 8.310 nan 0.000 0.510 172 A N 1.404 124.169 122.820 -0.093 0.000 1.851 172 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 172 A C 2.569 180.053 177.584 -0.167 0.000 1.195 172 A CA 2.285 54.263 52.037 -0.100 0.000 0.622 172 A CB -1.088 17.843 19.000 -0.115 0.000 0.831 172 A HN 0.480 nan 8.150 nan 0.000 0.444 173 S N -0.537 114.990 115.700 -0.288 0.000 2.374 173 S HA -0.121 4.349 4.470 -0.001 0.000 0.227 173 S C 2.250 176.765 174.600 -0.141 0.000 1.037 173 S CA 1.945 60.006 58.200 -0.231 0.000 1.024 173 S CB -0.719 62.309 63.200 -0.286 0.000 0.861 173 S HN 0.877 nan 8.310 nan 0.000 0.456 174 E N 1.351 121.484 120.200 -0.112 0.000 2.077 174 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 174 E C 1.950 178.517 176.600 -0.054 0.000 0.989 174 E CA 1.394 57.757 56.400 -0.061 0.000 0.800 174 E CB -1.062 28.624 29.700 -0.023 0.000 0.746 174 E HN 0.580 nan 8.360 nan 0.000 0.452 175 L N -0.775 120.410 121.223 -0.064 0.000 2.093 175 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 175 L C 2.898 179.675 176.870 -0.155 0.000 1.085 175 L CA 1.472 56.246 54.840 -0.109 0.000 0.755 175 L CB -0.165 41.799 42.059 -0.159 0.000 0.904 175 L HN 0.246 nan 8.230 nan 0.000 0.435 176 R N 1.037 121.457 120.500 -0.133 0.000 2.105 176 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 176 R C 2.012 178.241 176.300 -0.118 0.000 1.135 176 R CA 1.683 57.704 56.100 -0.131 0.000 0.967 176 R CB -0.533 29.707 30.300 -0.100 0.000 0.861 176 R HN 0.304 nan 8.270 nan 0.000 0.442 177 I N 0.143 120.657 120.570 -0.095 0.000 2.353 177 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 177 I C 2.371 178.445 176.117 -0.072 0.000 1.119 177 I CA 1.138 62.394 61.300 -0.074 0.000 1.417 177 I CB -0.348 37.618 38.000 -0.057 0.000 1.078 177 I HN 0.294 nan 8.210 nan 0.000 0.421 178 Q N 0.603 120.358 119.800 -0.076 0.000 2.096 178 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 178 Q C 2.442 178.373 176.000 -0.114 0.000 0.982 178 Q CA 1.447 57.210 55.803 -0.066 0.000 0.850 178 Q CB -0.088 28.625 28.738 -0.041 0.000 0.901 178 Q HN 0.547 nan 8.270 nan 0.000 0.422 179 L N 0.015 121.123 121.223 -0.191 0.000 2.017 179 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 179 L C 2.700 179.479 176.870 -0.151 0.000 1.073 179 L CA 1.239 55.923 54.840 -0.260 0.000 0.745 179 L CB -0.454 41.374 42.059 -0.385 0.000 0.894 179 L HN 0.218 nan 8.230 nan 0.000 0.432 180 R N 0.086 120.520 120.500 -0.111 0.000 2.103 180 R HA -0.242 4.098 4.340 -0.001 0.000 0.242 180 R C 2.656 178.927 176.300 -0.047 0.000 1.142 180 R CA 2.023 58.082 56.100 -0.067 0.000 0.960 180 R CB -0.207 30.059 30.300 -0.056 0.000 0.858 180 R HN 0.179 nan 8.270 nan 0.000 0.439 181 R N 0.522 120.995 120.500 -0.046 0.000 2.092 181 R HA -0.029 4.310 4.340 -0.001 0.000 0.231 181 R C 1.329 177.618 176.300 -0.018 0.000 1.119 181 R CA 1.658 57.742 56.100 -0.026 0.000 0.970 181 R CB -1.961 28.326 30.300 -0.020 0.000 0.864 181 R HN 0.616 nan 8.270 nan 0.000 0.440 189 P HA 0.435 nan 4.420 nan 0.000 0.265 189 P C -0.683 176.621 177.300 0.007 0.000 1.193 189 P CA 0.250 63.330 63.100 -0.034 0.000 0.765 189 P CB 0.385 32.032 31.700 -0.088 0.000 0.823 190 I N 3.747 124.329 120.570 0.020 0.000 2.466 190 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 190 I C -0.355 175.769 176.117 0.010 0.000 1.026 190 I CA -0.913 60.411 61.300 0.040 0.000 1.078 190 I CB 1.796 39.822 38.000 0.043 0.000 1.249 190 I HN 0.065 nan 8.210 nan 0.000 0.429 191 I N 6.477 127.040 120.570 -0.012 0.000 2.354 191 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 191 I C -0.286 175.829 176.117 -0.004 0.000 0.989 191 I CA -0.815 60.465 61.300 -0.034 0.000 1.188 191 I CB 1.597 39.527 38.000 -0.117 0.000 1.342 191 I HN 0.389 nan 8.210 nan 0.000 0.457 192 L N 8.121 129.386 121.223 0.070 0.000 2.265 192 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 192 L C -0.495 176.396 176.870 0.035 0.000 1.058 192 L CA -0.050 54.889 54.840 0.164 0.000 0.809 192 L CB 1.199 43.478 42.059 0.367 0.000 1.179 192 L HN 0.326 nan 8.230 nan 0.000 0.429 193 V N 4.845 124.717 119.914 -0.070 0.000 2.378 193 V HA 0.542 4.662 4.120 -0.001 0.000 0.288 193 V C 0.615 176.374 176.094 -0.560 0.000 1.016 193 V CA -0.510 61.602 62.300 -0.312 0.000 0.840 193 V CB 1.396 33.053 31.823 -0.277 0.000 0.994 193 V HN 0.881 nan 8.190 nan 0.000 0.431 194 G N 3.279 111.654 108.800 -0.708 0.000 2.546 194 G HA2 0.330 4.289 3.960 -0.001 0.000 0.320 194 G HA3 0.330 4.289 3.960 -0.001 0.000 0.320 194 G C -0.243 174.366 174.900 -0.487 0.000 0.984 194 G CA -0.251 44.279 45.100 -0.950 0.000 1.183 194 G HN 0.621 nan 8.290 nan 0.000 0.443 195 N N 1.249 119.710 118.700 -0.398 0.000 2.458 195 N HA 0.297 5.037 4.740 -0.001 0.000 0.271 195 N C 0.661 176.110 175.510 -0.101 0.000 1.210 195 N CA -0.533 52.402 53.050 -0.191 0.000 0.978 195 N CB 0.519 38.926 38.487 -0.133 0.000 1.206 195 N HN 0.484 nan 8.380 nan 0.000 0.536 196 K N -0.682 119.691 120.400 -0.046 0.000 3.167 196 K HA -0.190 4.129 4.320 -0.001 0.000 0.272 196 K C 0.351 176.950 176.600 -0.002 0.000 1.137 196 K CA 0.579 56.861 56.287 -0.009 0.000 0.800 196 K CB -2.085 30.419 32.500 0.007 0.000 1.253 196 K HN 0.528 nan 8.250 nan 0.000 0.497 197 A N 1.622 124.441 122.820 -0.001 0.000 2.070 197 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 197 A C 1.931 179.518 177.584 0.005 0.000 1.159 197 A CA 1.819 53.864 52.037 0.014 0.000 0.656 197 A CB -0.274 18.754 19.000 0.047 0.000 0.800 197 A HN 0.632 nan 8.150 nan 0.000 0.453 198 D N 0.259 120.660 120.400 0.002 0.000 2.263 198 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 198 D C 0.872 177.168 176.300 -0.006 0.000 0.971 198 D CA 0.562 54.554 54.000 -0.013 0.000 0.867 198 D CB -0.435 40.360 40.800 -0.009 0.000 0.929 198 D HN 0.474 nan 8.370 nan 0.000 0.492 199 L N 1.150 122.375 121.223 0.004 0.000 2.672 199 L HA 0.270 4.610 4.340 -0.001 0.000 0.238 199 L C 1.892 178.766 176.870 0.008 0.000 1.392 199 L CA -0.497 54.348 54.840 0.008 0.000 1.238 199 L CB 0.057 42.126 42.059 0.016 0.000 1.548 199 L HN -0.020 nan 8.230 nan 0.000 0.423 200 A N 0.021 122.842 122.820 0.001 0.000 1.902 200 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 200 A C 2.614 180.200 177.584 0.003 0.000 1.181 200 A CA 1.374 53.412 52.037 0.001 0.000 0.623 200 A CB -0.230 18.766 19.000 -0.007 0.000 0.818 200 A HN 0.441 nan 8.150 nan 0.000 0.443 201 R N -1.216 119.286 120.500 0.003 0.000 2.105 201 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 201 R C 2.022 178.326 176.300 0.008 0.000 1.135 201 R CA 1.669 57.771 56.100 0.004 0.000 0.967 201 R CB -1.741 28.561 30.300 0.003 0.000 0.861 201 R HN 0.848 nan 8.270 nan 0.000 0.442 202 C N -0.634 118.673 119.300 0.012 0.000 2.673 202 C HA 0.337 4.796 4.460 -0.001 0.000 0.264 202 C C 1.327 176.329 174.990 0.019 0.000 1.304 202 C CA -0.886 58.142 59.018 0.016 0.000 1.727 202 C CB -1.370 26.383 27.740 0.021 0.000 1.932 202 C HN 0.508 nan 8.230 nan 0.000 0.563 203 R N 2.390 122.900 120.500 0.017 0.000 2.474 203 R HA -0.132 4.207 4.340 -0.001 0.000 0.290 203 R C 0.548 176.855 176.300 0.012 0.000 0.918 203 R CA 1.145 57.256 56.100 0.019 0.000 1.130 203 R CB 0.203 30.510 30.300 0.013 0.000 0.881 203 R HN 0.580 nan 8.270 nan 0.000 0.416 204 E N 2.475 122.684 120.200 0.014 0.000 2.434 204 E HA 0.074 4.423 4.350 -0.001 0.000 0.207 204 E C -0.502 176.077 176.600 -0.035 0.000 0.929 204 E CA 0.081 56.483 56.400 0.002 0.000 1.001 204 E CB 0.996 30.708 29.700 0.020 0.000 1.016 204 E HN 0.315 nan 8.360 nan 0.000 0.502 205 V N 2.457 122.334 119.914 -0.062 0.000 2.409 205 V HA 0.175 4.294 4.120 -0.001 0.000 0.291 205 V C 0.157 176.165 176.094 -0.142 0.000 1.020 205 V CA -0.757 61.424 62.300 -0.198 0.000 0.848 205 V CB 1.497 33.106 31.823 -0.357 0.000 0.990 205 V HN 0.163 nan 8.190 nan 0.000 0.430 206 S N 4.156 119.765 115.700 -0.152 0.000 2.645 206 S HA 0.395 4.865 4.470 -0.001 0.000 0.266 206 S C 1.170 175.725 174.600 -0.075 0.000 1.258 206 S CA -0.356 57.795 58.200 -0.081 0.000 0.990 206 S CB 1.589 64.749 63.200 -0.067 0.000 0.967 206 S HN 0.396 nan 8.310 nan 0.000 0.556 207 V N 1.092 120.997 119.914 -0.014 0.000 2.307 207 V HA -0.115 4.005 4.120 -0.001 0.000 0.245 207 V C 2.519 178.553 176.094 -0.100 0.000 1.045 207 V CA 2.051 64.367 62.300 0.026 0.000 1.024 207 V CB -1.655 30.211 31.823 0.071 0.000 0.651 207 V HN 0.856 nan 8.190 nan 0.000 0.449 208 E N 0.854 121.002 120.200 -0.086 0.000 2.097 208 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 208 E C 2.142 178.654 176.600 -0.148 0.000 1.000 208 E CA 1.773 58.108 56.400 -0.107 0.000 0.804 208 E CB -0.416 29.245 29.700 -0.065 0.000 0.740 208 E HN 0.700 nan 8.360 nan 0.000 0.454 209 E N -0.112 119.996 120.200 -0.155 0.000 2.110 209 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 209 E C 2.227 178.696 176.600 -0.219 0.000 0.988 209 E CA 0.956 57.251 56.400 -0.175 0.000 0.804 209 E CB -0.293 29.256 29.700 -0.252 0.000 0.745 209 E HN 0.409 nan 8.360 nan 0.000 0.458 210 G N 0.985 109.592 108.800 -0.321 0.000 2.402 210 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 210 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 210 G C 1.545 175.966 174.900 -0.797 0.000 1.162 210 G CA 0.391 45.291 45.100 -0.333 0.000 0.777 210 G HN 0.086 nan 8.290 nan 0.000 0.539 211 R N 0.464 120.422 120.500 -0.904 0.000 2.066 211 R HA 0.059 4.399 4.340 -0.001 0.000 0.232 211 R C 3.054 179.177 176.300 -0.295 0.000 1.131 211 R CA 1.131 56.811 56.100 -0.700 0.000 0.955 211 R CB -0.411 29.647 30.300 -0.403 0.000 0.851 211 R HN 0.323 nan 8.270 nan 0.000 0.432 212 A N 0.544 123.253 122.820 -0.185 0.000 1.948 212 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 212 A C 2.387 179.946 177.584 -0.042 0.000 1.177 212 A CA 1.757 53.744 52.037 -0.082 0.000 0.636 212 A CB -1.115 17.855 19.000 -0.049 0.000 0.815 212 A HN 0.576 nan 8.150 nan 0.000 0.449 213 C N -0.957 118.339 119.300 -0.007 0.000 2.446 213 C HA 0.123 4.583 4.460 -0.001 0.000 0.277 213 C C 3.199 178.200 174.990 0.018 0.000 1.275 213 C CA 1.118 60.160 59.018 0.040 0.000 1.727 213 C CB -1.337 26.519 27.740 0.193 0.000 2.010 213 C HN 0.688 nan 8.230 nan 0.000 0.486 214 A N -0.201 122.627 122.820 0.013 0.000 1.933 214 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 214 A C 2.322 179.913 177.584 0.013 0.000 1.175 214 A CA 2.209 54.275 52.037 0.047 0.000 0.628 214 A CB -0.825 18.232 19.000 0.095 0.000 0.814 214 A HN 0.454 nan 8.150 nan 0.000 0.444 215 V N -0.508 119.395 119.914 -0.019 0.000 2.295 215 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 215 V C 2.567 178.653 176.094 -0.013 0.000 1.049 215 V CA 2.021 64.311 62.300 -0.016 0.000 1.024 215 V CB -0.684 31.122 31.823 -0.028 0.000 0.648 215 V HN 0.371 nan 8.190 nan 0.000 0.447 216 V N -0.945 118.958 119.914 -0.018 0.000 2.490 216 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 216 V C 2.351 178.432 176.094 -0.022 0.000 1.061 216 V CA 2.156 64.443 62.300 -0.022 0.000 1.064 216 V CB -0.631 31.175 31.823 -0.029 0.000 0.670 216 V HN 0.608 nan 8.190 nan 0.000 0.461 217 F N -2.119 117.821 119.950 -0.017 0.000 2.797 217 F HA 0.222 4.748 4.527 -0.001 0.000 0.302 217 F C 1.383 177.179 175.800 -0.006 0.000 1.130 217 F CA -0.107 57.883 58.000 -0.017 0.000 1.387 217 F CB -0.763 38.227 39.000 -0.017 0.000 1.107 217 F HN 0.446 nan 8.300 nan 0.000 0.577 218 D N 0.404 120.803 120.400 -0.001 0.000 2.686 218 D HA -0.220 4.419 4.640 -0.001 0.000 0.235 218 D C 0.084 176.391 176.300 0.012 0.000 1.160 218 D CA 0.864 54.866 54.000 0.004 0.000 0.645 218 D CB -1.313 39.486 40.800 -0.001 0.000 1.039 218 D HN 0.611 nan 8.370 nan 0.000 0.423 219 C N -1.336 117.979 119.300 0.026 0.000 3.017 219 C HA 0.860 5.320 4.460 -0.001 0.000 0.380 219 C C 0.116 175.143 174.990 0.061 0.000 1.583 219 C CA -1.042 57.998 59.018 0.036 0.000 1.616 219 C CB 1.870 29.633 27.740 0.039 0.000 2.145 219 C HN 0.118 nan 8.230 nan 0.000 0.466 220 K N 0.229 120.667 120.400 0.063 0.000 2.123 220 K HA 0.684 5.003 4.320 -0.001 0.000 0.248 220 K C -1.377 175.317 176.600 0.157 0.000 0.969 220 K CA -0.137 56.199 56.287 0.082 0.000 0.882 220 K CB 1.444 33.957 32.500 0.020 0.000 1.080 220 K HN 0.798 nan 8.250 nan 0.000 0.441 221 F N 1.612 121.555 119.950 -0.011 0.000 2.569 221 F HA 0.615 5.141 4.527 -0.001 0.000 0.312 221 F C -1.226 174.558 175.800 -0.028 0.000 1.109 221 F CA -0.971 57.029 58.000 0.000 0.000 0.919 221 F CB 1.158 40.177 39.000 0.033 0.000 1.211 221 F HN 0.454 nan 8.300 nan 0.000 0.446 222 I N 4.205 124.159 120.570 -1.027 0.000 2.841 222 I HA 0.349 4.519 4.170 -0.001 0.000 0.298 222 I C -1.612 173.913 176.117 -0.986 0.000 1.304 222 I CA -0.436 60.358 61.300 -0.843 0.000 1.019 222 I CB 2.314 40.052 38.000 -0.436 0.000 1.282 222 I HN 0.623 nan 8.210 nan 0.000 0.432 223 E N 4.229 124.057 120.200 -0.620 0.000 2.166 223 E HA 0.454 4.804 4.350 -0.001 0.000 0.275 223 E C -1.011 175.438 176.600 -0.250 0.000 0.941 223 E CA -0.534 55.641 56.400 -0.375 0.000 0.784 223 E CB 2.029 31.641 29.700 -0.148 0.000 1.115 223 E HN 0.637 nan 8.360 nan 0.000 0.399 224 T N -0.886 113.541 114.554 -0.213 0.000 2.888 224 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 224 T C -0.347 174.339 174.700 -0.024 0.000 1.063 224 T CA -0.942 61.066 62.100 -0.153 0.000 1.010 224 T CB 1.822 70.577 68.868 -0.188 0.000 1.214 224 T HN 0.234 nan 8.240 nan 0.000 0.533 225 S N -0.750 114.972 115.700 0.035 0.000 2.677 225 S HA 0.600 5.070 4.470 -0.001 0.000 0.283 225 S C 0.945 175.567 174.600 0.036 0.000 1.159 225 S CA -0.213 58.013 58.200 0.045 0.000 1.001 225 S CB 0.955 64.202 63.200 0.078 0.000 1.032 225 S HN 1.152 nan 8.310 nan 0.000 0.487 226 A N 3.493 126.324 122.820 0.019 0.000 1.968 226 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 226 A C 2.108 179.708 177.584 0.025 0.000 1.169 226 A CA 1.960 54.012 52.037 0.025 0.000 0.638 226 A CB -1.146 17.866 19.000 0.020 0.000 0.812 226 A HN 1.104 nan 8.150 nan 0.000 0.446 227 T N -2.399 112.169 114.554 0.023 0.000 2.978 227 T HA 0.134 4.484 4.350 -0.001 0.000 0.262 227 T C 1.554 176.266 174.700 0.021 0.000 1.063 227 T CA 0.962 63.073 62.100 0.019 0.000 1.140 227 T CB -0.282 68.594 68.868 0.014 0.000 0.886 227 T HN 0.257 nan 8.240 nan 0.000 0.470 228 L N 0.385 121.627 121.223 0.031 0.000 2.592 228 L HA 0.251 4.591 4.340 -0.001 0.000 0.227 228 L C 0.582 177.488 176.870 0.059 0.000 1.127 228 L CA 0.048 54.909 54.840 0.035 0.000 0.884 228 L CB -0.593 41.481 42.059 0.025 0.000 1.065 228 L HN 0.344 nan 8.230 nan 0.000 0.457 229 Q N 0.140 119.976 119.800 0.060 0.000 2.452 229 Q HA -0.267 4.072 4.340 -0.001 0.000 0.318 229 Q C -0.148 175.910 176.000 0.098 0.000 1.386 229 Q CA 0.556 56.395 55.803 0.060 0.000 0.872 229 Q CB -1.747 27.014 28.738 0.039 0.000 1.151 229 Q HN 0.512 nan 8.270 nan 0.000 0.417 230 H N 0.150 119.215 119.070 -0.009 0.000 2.511 230 H HA 0.369 4.924 4.556 -0.001 0.000 0.328 230 H C 0.558 175.867 175.328 -0.031 0.000 1.044 230 H CA -0.151 55.886 56.048 -0.018 0.000 1.212 230 H CB 0.737 30.485 29.762 -0.023 0.000 1.428 230 H HN 0.244 nan 8.280 nan 0.000 0.483 231 N N 2.784 121.197 118.700 -0.479 0.000 2.828 231 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 231 N C 0.770 176.153 175.510 -0.212 0.000 1.044 231 N CA 1.184 53.977 53.050 -0.429 0.000 0.851 231 N CB -1.280 36.824 38.487 -0.639 0.000 1.136 231 N HN 0.394 nan 8.380 nan 0.000 0.572 232 V N -0.051 119.809 119.914 -0.090 0.000 2.302 232 V HA -0.084 4.036 4.120 -0.001 0.000 0.243 232 V C 2.455 178.642 176.094 0.154 0.000 1.036 232 V CA 2.187 64.505 62.300 0.031 0.000 1.020 232 V CB -0.718 31.171 31.823 0.110 0.000 0.657 232 V HN 0.481 nan 8.190 nan 0.000 0.453 233 A N 0.117 123.011 122.820 0.124 0.000 1.892 233 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 233 A C 2.082 179.726 177.584 0.099 0.000 1.188 233 A CA 2.246 54.373 52.037 0.149 0.000 0.631 233 A CB -0.589 18.455 19.000 0.074 0.000 0.822 233 A HN 0.565 nan 8.150 nan 0.000 0.447 234 E N -0.620 119.579 120.200 -0.002 0.000 2.153 234 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 234 E C 1.838 178.383 176.600 -0.092 0.000 0.988 234 E CA 1.068 57.438 56.400 -0.048 0.000 0.811 234 E CB -0.352 29.287 29.700 -0.100 0.000 0.746 234 E HN 0.574 nan 8.360 nan 0.000 0.466 235 L N -0.373 120.751 121.223 -0.165 0.000 1.976 235 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 235 L C 1.794 178.467 176.870 -0.328 0.000 1.071 235 L CA 1.798 56.438 54.840 -0.333 0.000 0.746 235 L CB -0.522 41.205 42.059 -0.555 0.000 0.890 235 L HN 0.058 nan 8.230 nan 0.000 0.432 236 F N 0.323 120.255 119.950 -0.029 0.000 2.186 236 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 236 F C 2.486 178.298 175.800 0.020 0.000 1.090 236 F CA 1.512 59.514 58.000 0.002 0.000 1.307 236 F CB -0.663 38.409 39.000 0.119 0.000 1.019 236 F HN 0.199 nan 8.300 nan 0.000 0.489 237 E N -0.119 120.187 120.200 0.176 0.000 2.110 237 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 237 E C 2.596 179.218 176.600 0.037 0.000 0.988 237 E CA 0.977 57.437 56.400 0.100 0.000 0.804 237 E CB -0.596 29.146 29.700 0.070 0.000 0.745 237 E HN 0.478 nan 8.360 nan 0.000 0.458 238 G N 0.974 109.766 108.800 -0.013 0.000 2.402 238 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 238 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 238 G C 1.757 176.623 174.900 -0.057 0.000 1.162 238 G CA 0.659 45.731 45.100 -0.046 0.000 0.777 238 G HN 0.113 nan 8.290 nan 0.000 0.539 239 V N 0.779 120.648 119.914 -0.074 0.000 2.332 239 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 239 V C 3.021 179.074 176.094 -0.068 0.000 1.055 239 V CA 1.581 63.830 62.300 -0.086 0.000 1.038 239 V CB -0.660 31.109 31.823 -0.091 0.000 0.651 239 V HN 0.245 nan 8.190 nan 0.000 0.450 240 V N -0.017 119.900 119.914 0.005 0.000 2.287 240 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 240 V C 2.624 178.714 176.094 -0.006 0.000 1.053 240 V CA 2.325 64.645 62.300 0.034 0.000 1.027 240 V CB -0.824 31.063 31.823 0.107 0.000 0.646 240 V HN 0.472 nan 8.190 nan 0.000 0.447 241 R N -0.472 120.026 120.500 -0.004 0.000 2.091 241 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 241 R C 2.459 178.735 176.300 -0.039 0.000 1.136 241 R CA 1.439 57.533 56.100 -0.010 0.000 0.959 241 R CB -0.369 29.927 30.300 -0.006 0.000 0.856 241 R HN 0.519 nan 8.270 nan 0.000 0.437 242 Q N 0.639 120.401 119.800 -0.064 0.000 2.084 242 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 242 Q C 2.282 178.207 176.000 -0.125 0.000 0.978 242 Q CA 1.276 57.031 55.803 -0.081 0.000 0.844 242 Q CB -0.206 28.480 28.738 -0.086 0.000 0.898 242 Q HN 0.404 nan 8.270 nan 0.000 0.426 243 L N 0.028 121.125 121.223 -0.210 0.000 2.141 243 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 243 L C 2.512 179.250 176.870 -0.221 0.000 1.094 243 L CA 1.018 55.630 54.840 -0.381 0.000 0.763 243 L CB -0.209 41.327 42.059 -0.873 0.000 0.908 243 L HN 0.145 nan 8.230 nan 0.000 0.437 244 R N -0.389 120.060 120.500 -0.085 0.000 2.115 244 R HA -0.058 4.282 4.340 -0.001 0.000 0.226 244 R C 2.265 178.567 176.300 0.003 0.000 1.100 244 R CA 0.815 56.926 56.100 0.017 0.000 0.980 244 R CB -0.200 30.128 30.300 0.047 0.000 0.875 244 R HN 0.297 nan 8.270 nan 0.000 0.445 245 L N 0.289 121.500 121.223 -0.021 0.000 2.046 245 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 245 L C 2.299 179.162 176.870 -0.011 0.000 1.077 245 L CA 1.511 56.343 54.840 -0.013 0.000 0.747 245 L CB -0.219 41.828 42.059 -0.020 0.000 0.896 245 L HN 0.133 nan 8.230 nan 0.000 0.432 246 R N -0.541 119.943 120.500 -0.027 0.000 2.235 246 R HA -0.069 4.270 4.340 -0.001 0.000 0.213 246 R C 2.459 178.761 176.300 0.003 0.000 1.059 246 R CA 1.016 57.105 56.100 -0.018 0.000 0.997 246 R CB -0.242 30.036 30.300 -0.036 0.000 0.884 246 R HN 0.320 nan 8.270 nan 0.000 0.462 247 R N 0.873 121.384 120.500 0.017 0.000 2.265 247 R HA 0.188 4.527 4.340 -0.001 0.000 0.194 247 R C 1.047 177.367 176.300 0.034 0.000 0.931 247 R CA 0.329 56.454 56.100 0.041 0.000 1.032 247 R CB -0.147 30.203 30.300 0.082 0.000 0.980 247 R HN -0.027 nan 8.270 nan 0.000 0.497 248 R N 0.000 120.516 120.500 0.027 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 248 R CA 0.000 56.113 56.100 0.022 0.000 0.921 248 R CB 0.000 30.312 30.300 0.021 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535