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 1yjn_1_Y 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 0.019 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.991 122.205 120.200 0.022 0.000 2.277 96 E HA 0.729 5.079 4.350 0.000 0.000 0.266 96 E C -0.956 175.670 176.600 0.043 0.000 0.901 96 E CA -1.086 55.333 56.400 0.032 0.000 0.782 96 E CB 1.738 31.456 29.700 0.029 0.000 1.228 96 E HN 0.213 nan 8.360 nan 0.000 0.424 97 L N 1.869 123.133 121.223 0.069 0.000 2.426 97 L HA 0.213 4.553 4.340 0.000 0.000 0.271 97 L C 0.054 176.987 176.870 0.104 0.000 1.169 97 L CA -0.006 54.901 54.840 0.111 0.000 0.836 97 L CB 0.524 42.693 42.059 0.183 0.000 1.112 97 L HN 0.600 nan 8.230 nan 0.000 0.465 98 Q N 2.323 122.147 119.800 0.041 0.000 2.263 98 Q HA 0.435 4.775 4.340 0.000 0.000 0.262 98 Q C -0.933 174.887 176.000 -0.301 0.000 0.984 98 Q CA -0.672 55.086 55.803 -0.074 0.000 0.813 98 Q CB 2.447 31.154 28.738 -0.052 0.000 1.299 98 Q HN 0.761 nan 8.270 nan 0.000 0.428 99 A N 2.843 125.287 122.820 -0.627 0.000 2.462 99 A HA 0.293 4.613 4.320 0.000 0.000 0.243 99 A C 0.073 177.415 177.584 -0.403 0.000 1.076 99 A CA 0.035 51.510 52.037 -0.938 0.000 0.773 99 A CB 0.347 18.700 19.000 -1.077 0.000 1.010 99 A HN 0.653 nan 8.150 nan 0.000 0.493 100 R N 0.756 121.071 120.500 -0.308 0.000 2.615 100 R HA 0.519 4.859 4.340 0.000 0.000 0.270 100 R C 0.902 177.120 176.300 -0.136 0.000 1.081 100 R CA 0.806 56.807 56.100 -0.165 0.000 1.154 100 R CB 0.481 30.713 30.300 -0.113 0.000 1.063 100 R HN 1.606 nan 8.270 nan 0.000 0.519 101 G N 0.526 109.269 108.800 -0.095 0.000 2.782 101 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 101 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 101 G C -0.327 174.532 174.900 -0.067 0.000 1.372 101 G CA -0.854 44.200 45.100 -0.077 0.000 0.862 101 G HN 0.496 nan 8.290 nan 0.000 0.547 102 L N 1.384 122.575 121.223 -0.053 0.000 2.437 102 L HA 0.206 4.546 4.340 0.000 0.000 0.243 102 L C 2.136 178.995 176.870 -0.019 0.000 1.346 102 L CA 0.167 54.990 54.840 -0.030 0.000 1.233 102 L CB -0.692 41.357 42.059 -0.016 0.000 1.436 102 L HN 0.689 nan 8.230 nan 0.000 0.416 103 T N -0.605 113.932 114.554 -0.027 0.000 2.803 103 T HA -0.140 4.210 4.350 0.000 0.000 0.269 103 T C 1.596 176.314 174.700 0.031 0.000 1.052 103 T CA 1.388 63.483 62.100 -0.007 0.000 1.136 103 T CB 0.002 68.859 68.868 -0.019 0.000 0.864 103 T HN 0.470 nan 8.240 nan 0.000 0.467 104 E N 0.838 121.055 120.200 0.029 0.000 2.442 104 E HA 0.114 4.464 4.350 0.000 0.000 0.195 104 E C 0.836 177.474 176.600 0.064 0.000 1.030 104 E CA 0.047 56.472 56.400 0.042 0.000 0.869 104 E CB -0.027 29.688 29.700 0.024 0.000 0.857 104 E HN 0.485 nan 8.360 nan 0.000 0.505 105 K N 1.484 121.936 120.400 0.088 0.000 2.527 105 K HA 0.015 4.335 4.320 0.000 0.000 0.278 105 K C -0.525 176.208 176.600 0.222 0.000 0.981 105 K CA 0.723 57.097 56.287 0.144 0.000 1.009 105 K CB 0.447 33.045 32.500 0.164 0.000 0.895 105 K HN -0.203 nan 8.250 nan 0.000 0.493 106 T N 6.111 120.709 114.554 0.074 0.000 2.893 106 T HA 0.384 4.734 4.350 0.000 0.000 0.293 106 T C -2.480 171.989 174.700 -0.386 0.000 1.027 106 T CA -1.246 60.727 62.100 -0.211 0.000 0.988 106 T CB 1.765 70.543 68.868 -0.151 0.000 1.043 106 T HN 0.592 nan 8.240 nan 0.000 0.461 107 P HA 0.263 nan 4.420 nan 0.000 0.275 107 P C -1.308 175.832 177.300 -0.267 0.000 1.270 107 P CA -0.380 62.374 63.100 -0.577 0.000 0.791 107 P CB 0.611 31.825 31.700 -0.811 0.000 1.089 108 D N 0.182 120.496 120.400 -0.143 0.000 2.344 108 D HA 0.416 5.056 4.640 0.000 0.000 0.239 108 D C -0.679 175.575 176.300 -0.075 0.000 1.064 108 D CA -0.435 53.513 54.000 -0.088 0.000 0.829 108 D CB 0.964 41.738 40.800 -0.044 0.000 1.129 108 D HN 0.224 nan 8.370 nan 0.000 0.506 109 L N 1.580 122.759 121.223 -0.074 0.000 2.356 109 L HA 0.302 4.642 4.340 0.000 0.000 0.277 109 L C 0.599 177.446 176.870 -0.038 0.000 0.996 109 L CA -1.102 53.705 54.840 -0.055 0.000 0.822 109 L CB 2.031 44.049 42.059 -0.067 0.000 1.256 109 L HN 0.481 nan 8.230 nan 0.000 0.413 110 S N 0.243 115.928 115.700 -0.025 0.000 2.573 110 S HA -0.071 4.399 4.470 0.000 0.000 0.297 110 S C 0.811 175.399 174.600 -0.020 0.000 1.280 110 S CA -0.499 57.690 58.200 -0.018 0.000 1.061 110 S CB 0.498 63.691 63.200 -0.012 0.000 0.812 110 S HN 0.655 nan 8.310 nan 0.000 0.500 111 D N 1.973 122.362 120.400 -0.018 0.000 2.248 111 D HA -0.226 4.414 4.640 0.000 0.000 0.191 111 D C 1.633 177.924 176.300 -0.015 0.000 1.013 111 D CA 2.185 56.174 54.000 -0.018 0.000 0.883 111 D CB -0.226 40.565 40.800 -0.015 0.000 0.915 111 D HN 0.879 nan 8.370 nan 0.000 0.448 112 E N 0.734 120.927 120.200 -0.012 0.000 2.047 112 E HA -0.139 4.211 4.350 0.000 0.000 0.191 112 E C 1.496 178.091 176.600 -0.008 0.000 0.987 112 E CA 1.284 57.679 56.400 -0.008 0.000 0.799 112 E CB -0.138 29.558 29.700 -0.006 0.000 0.752 112 E HN 0.108 nan 8.360 nan 0.000 0.449 113 D N -0.168 120.226 120.400 -0.010 0.000 2.104 113 D HA -0.149 4.491 4.640 0.000 0.000 0.194 113 D C 1.755 178.046 176.300 -0.015 0.000 0.994 113 D CA 1.753 55.748 54.000 -0.009 0.000 0.830 113 D CB -0.530 40.263 40.800 -0.011 0.000 0.959 113 D HN 0.313 nan 8.370 nan 0.000 0.452 114 A N 0.552 123.358 122.820 -0.024 0.000 1.972 114 A HA -0.214 4.106 4.320 0.000 0.000 0.219 114 A C 2.136 179.706 177.584 -0.023 0.000 1.169 114 A CA 1.793 53.811 52.037 -0.032 0.000 0.635 114 A CB -0.499 18.477 19.000 -0.040 0.000 0.810 114 A HN 0.184 nan 8.150 nan 0.000 0.446 115 R N -0.199 120.292 120.500 -0.016 0.000 2.062 115 R HA -0.033 4.307 4.340 0.000 0.000 0.231 115 R C 1.981 178.280 176.300 -0.001 0.000 1.136 115 R CA 1.537 57.631 56.100 -0.009 0.000 0.948 115 R CB -0.469 29.827 30.300 -0.007 0.000 0.845 115 R HN 0.472 nan 8.270 nan 0.000 0.430 116 L N 0.935 122.158 121.223 0.001 0.000 2.012 116 L HA -0.223 4.117 4.340 0.000 0.000 0.210 116 L C 2.617 179.497 176.870 0.017 0.000 1.073 116 L CA 0.988 55.834 54.840 0.009 0.000 0.748 116 L CB -0.698 41.366 42.059 0.008 0.000 0.891 116 L HN 0.299 nan 8.230 nan 0.000 0.431 117 L N -0.164 121.066 121.223 0.011 0.000 1.956 117 L HA -0.263 4.077 4.340 0.000 0.000 0.216 117 L C 2.526 179.416 176.870 0.032 0.000 1.073 117 L CA 2.358 57.209 54.840 0.019 0.000 0.762 117 L CB -0.901 41.157 42.059 -0.003 0.000 0.889 117 L HN 0.138 nan 8.230 nan 0.000 0.433 118 T N -0.805 113.752 114.554 0.006 0.000 2.760 118 T HA -0.308 4.042 4.350 0.000 0.000 0.269 118 T C 1.760 176.505 174.700 0.075 0.000 1.047 118 T CA 1.807 63.914 62.100 0.012 0.000 1.139 118 T CB -0.227 68.630 68.868 -0.018 0.000 0.855 118 T HN 0.517 nan 8.240 nan 0.000 0.471 119 Q N 0.547 120.378 119.800 0.050 0.000 2.016 119 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 119 Q C 2.521 178.559 176.000 0.063 0.000 0.978 119 Q CA 1.310 57.143 55.803 0.049 0.000 0.833 119 Q CB -0.090 28.663 28.738 0.026 0.000 0.895 119 Q HN 0.399 nan 8.270 nan 0.000 0.427 120 R N -0.182 120.356 120.500 0.063 0.000 2.122 120 R HA -0.267 4.073 4.340 0.000 0.000 0.236 120 R C 2.547 178.896 176.300 0.081 0.000 1.129 120 R CA 2.100 58.239 56.100 0.064 0.000 0.925 120 R CB -0.784 29.555 30.300 0.065 0.000 0.850 120 R HN 0.525 nan 8.270 nan 0.000 0.431 121 H N 0.369 119.442 119.070 0.005 0.000 2.492 121 H HA -0.157 4.399 4.556 0.000 0.000 0.296 121 H C 1.980 177.308 175.328 -0.000 0.000 1.095 121 H CA 2.007 58.056 56.048 0.001 0.000 1.281 121 H CB -0.011 29.751 29.762 0.000 0.000 1.374 121 H HN 0.265 nan 8.280 nan 0.000 0.545 122 R N 0.157 120.710 120.500 0.089 0.000 2.064 122 R HA -0.029 4.311 4.340 0.000 0.000 0.221 122 R C 2.391 178.671 176.300 -0.033 0.000 1.136 122 R CA 1.062 57.176 56.100 0.024 0.000 0.980 122 R CB -0.051 30.296 30.300 0.080 0.000 0.876 122 R HN 0.165 nan 8.270 nan 0.000 0.437 123 V N 0.708 120.618 119.914 -0.006 0.000 2.244 123 V HA -0.009 4.111 4.120 0.000 0.000 0.244 123 V C 1.616 177.697 176.094 -0.021 0.000 1.042 123 V CA 1.670 63.964 62.300 -0.010 0.000 1.006 123 V CB -1.213 30.613 31.823 0.005 0.000 0.641 123 V HN 0.804 nan 8.190 nan 0.000 0.446 124 G N 1.005 109.796 108.800 -0.016 0.000 2.593 124 G HA2 -0.218 3.742 3.960 0.000 0.000 0.237 124 G HA3 -0.218 3.742 3.960 0.000 0.000 0.237 124 G C -0.278 174.634 174.900 0.021 0.000 1.312 124 G CA 0.308 45.394 45.100 -0.023 0.000 0.896 124 G HN 0.936 nan 8.290 nan 0.000 0.574 125 K N -1.026 119.369 120.400 -0.008 0.000 2.615 125 K HA 0.682 5.002 4.320 0.000 0.000 0.291 125 K C -3.097 173.378 176.600 -0.209 0.000 1.017 125 K CA -1.227 55.055 56.287 -0.008 0.000 0.882 125 K CB 1.695 34.253 32.500 0.097 0.000 1.522 125 K HN 0.680 nan 8.250 nan 0.000 0.412 126 P HA 0.149 nan 4.420 nan 0.000 0.276 126 P C -0.034 176.870 177.300 -0.659 0.000 1.244 126 P CA -0.343 62.343 63.100 -0.690 0.000 0.801 126 P CB 1.026 32.115 31.700 -1.020 0.000 1.006 127 Q N 0.167 119.751 119.800 -0.361 0.000 2.234 127 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 127 Q C 0.010 175.962 176.000 -0.080 0.000 0.980 127 Q CA 0.665 56.368 55.803 -0.168 0.000 0.869 127 Q CB -0.609 28.084 28.738 -0.075 0.000 0.912 127 Q HN 0.457 nan 8.270 nan 0.000 0.436 128 F N 1.268 121.118 119.950 -0.166 0.000 2.866 128 F HA -0.241 4.286 4.527 0.000 0.000 0.254 128 F C -0.117 175.701 175.800 0.030 0.000 1.009 128 F CA -0.432 57.407 58.000 -0.267 0.000 0.907 128 F CB -1.218 37.458 39.000 -0.541 0.000 0.859 128 F HN 0.181 nan 8.300 nan 0.000 0.842 129 N N 0.846 119.730 118.700 0.307 0.000 2.472 129 N HA 0.351 5.091 4.740 0.000 0.000 0.289 129 N C 0.130 175.880 175.510 0.399 0.000 1.156 129 N CA -0.906 52.281 53.050 0.228 0.000 0.940 129 N CB 1.021 39.434 38.487 -0.123 0.000 1.200 129 N HN 0.326 nan 8.380 nan 0.000 0.511 130 R N 1.114 121.731 120.500 0.194 0.000 2.585 130 R HA -0.072 4.268 4.340 0.000 0.000 0.275 130 R C 0.369 176.740 176.300 0.118 0.000 1.018 130 R CA -0.121 55.998 56.100 0.032 0.000 1.072 130 R CB 0.367 30.633 30.300 -0.056 0.000 0.953 130 R HN 0.562 nan 8.270 nan 0.000 0.419 131 Q N 3.838 123.629 119.800 -0.015 0.000 2.283 131 Q HA -0.155 4.185 4.340 0.000 0.000 0.301 131 Q C -0.693 175.264 176.000 -0.072 0.000 1.063 131 Q CA 0.406 56.214 55.803 0.008 0.000 0.952 131 Q CB 0.596 29.305 28.738 -0.048 0.000 1.166 131 Q HN 0.769 nan 8.270 nan 0.000 0.381 132 D N 0.799 121.075 120.400 -0.207 0.000 3.006 132 D HA -0.271 4.369 4.640 0.000 0.000 0.208 132 D C 0.970 176.953 176.300 -0.529 0.000 1.116 132 D CA 1.603 55.295 54.000 -0.513 0.000 0.998 132 D CB -1.440 39.195 40.800 -0.275 0.000 1.124 132 D HN 0.987 nan 8.370 nan 0.000 0.413 133 H N 0.450 119.370 119.070 -0.250 0.000 2.492 133 H HA -0.187 4.369 4.556 0.000 0.000 0.296 133 H C 1.634 176.914 175.328 -0.079 0.000 1.095 133 H CA 2.056 58.035 56.048 -0.115 0.000 1.281 133 H CB -0.610 29.142 29.762 -0.018 0.000 1.374 133 H HN 0.614 nan 8.280 nan 0.000 0.545 134 H N -0.050 118.515 119.070 -0.841 0.000 2.548 134 H HA 0.268 4.824 4.556 0.000 0.000 0.265 134 H C 1.509 176.705 175.328 -0.219 0.000 0.969 134 H CA 0.108 55.837 56.048 -0.531 0.000 1.155 134 H CB 0.037 29.472 29.762 -0.545 0.000 1.394 134 H HN 0.265 nan 8.280 nan 0.000 0.570 135 K N -0.531 119.696 120.400 -0.290 0.000 2.367 135 K HA 0.158 4.478 4.320 0.000 0.000 0.194 135 K C -0.205 176.349 176.600 -0.077 0.000 1.027 135 K CA 0.093 56.313 56.287 -0.112 0.000 1.075 135 K CB 0.574 32.977 32.500 -0.161 0.000 0.845 135 K HN -0.024 nan 8.250 nan 0.000 0.529 136 K N 0.405 120.754 120.400 -0.084 0.000 2.565 136 K HA 0.186 4.506 4.320 0.000 0.000 0.251 136 K C -0.233 176.355 176.600 -0.020 0.000 0.956 136 K CA -0.240 56.020 56.287 -0.044 0.000 0.809 136 K CB 1.237 33.706 32.500 -0.051 0.000 1.267 136 K HN -0.268 nan 8.250 nan 0.000 0.438 137 K N 1.626 122.024 120.400 -0.003 0.000 2.097 137 K HA -0.174 4.146 4.320 0.000 0.000 0.206 137 K C 1.363 177.971 176.600 0.013 0.000 1.049 137 K CA 1.711 58.005 56.287 0.013 0.000 0.933 137 K CB 0.033 32.540 32.500 0.012 0.000 0.717 137 K HN 0.541 nan 8.250 nan 0.000 0.442 138 R N 0.629 121.130 120.500 0.001 0.000 2.293 138 R HA -0.022 4.318 4.340 0.000 0.000 0.219 138 R C 0.219 176.519 176.300 -0.000 0.000 1.091 138 R CA 0.593 56.693 56.100 -0.001 0.000 1.004 138 R CB -0.258 30.037 30.300 -0.008 0.000 0.865 138 R HN -0.143 nan 8.270 nan 0.000 0.469 139 V N 3.284 123.200 119.914 0.002 0.000 2.320 139 V HA 0.112 4.232 4.120 0.000 0.000 0.265 139 V C 0.404 176.528 176.094 0.049 0.000 1.048 139 V CA -0.554 61.750 62.300 0.007 0.000 0.865 139 V CB 0.889 32.704 31.823 -0.012 0.000 1.043 139 V HN 0.454 nan 8.190 nan 0.000 0.474 140 S N 3.087 118.808 115.700 0.035 0.000 2.596 140 S HA 0.030 4.500 4.470 0.000 0.000 0.260 140 S C 1.373 176.000 174.600 0.046 0.000 1.336 140 S CA 0.492 58.718 58.200 0.043 0.000 0.993 140 S CB 1.061 64.272 63.200 0.017 0.000 0.923 140 S HN 0.685 nan 8.310 nan 0.000 0.567 141 T N 0.577 115.128 114.554 -0.004 0.000 3.055 141 T HA 0.061 4.411 4.350 0.000 0.000 0.265 141 T C 1.063 175.718 174.700 -0.075 0.000 1.111 141 T CA 0.819 62.825 62.100 -0.156 0.000 1.118 141 T CB -0.659 68.076 68.868 -0.223 0.000 0.909 141 T HN 0.734 nan 8.240 nan 0.000 0.501 142 S N 0.602 116.298 115.700 -0.007 0.000 2.553 142 S HA 0.007 4.477 4.470 0.000 0.000 0.271 142 S C -0.341 174.317 174.600 0.097 0.000 1.362 142 S CA -0.540 57.688 58.200 0.046 0.000 1.010 142 S CB 0.022 63.240 63.200 0.031 0.000 0.865 142 S HN 0.567 nan 8.310 nan 0.000 0.543 143 W N 4.728 126.008 121.300 -0.034 0.000 2.361 143 W HA 0.460 5.120 4.660 0.000 0.000 0.309 143 W C -0.824 175.678 176.519 -0.029 0.000 1.122 143 W CA -0.760 56.568 57.345 -0.028 0.000 1.208 143 W CB 0.629 30.067 29.460 -0.036 0.000 1.246 143 W HN 0.558 nan 8.180 nan 0.000 0.490 144 R N 5.138 125.094 120.500 -0.908 0.000 2.532 144 R HA 0.173 4.513 4.340 0.000 0.000 0.297 144 R C -0.379 175.263 176.300 -1.097 0.000 0.984 144 R CA -1.074 54.583 56.100 -0.739 0.000 0.884 144 R CB 2.154 32.230 30.300 -0.372 0.000 1.182 144 R HN 0.573 nan 8.270 nan 0.000 0.442 145 K N 4.682 124.677 120.400 -0.675 0.000 2.472 145 K HA 0.045 4.365 4.320 0.000 0.000 0.280 145 K C -1.808 174.606 176.600 -0.310 0.000 1.028 145 K CA -0.791 55.265 56.287 -0.386 0.000 1.045 145 K CB 0.414 32.875 32.500 -0.065 0.000 0.902 145 K HN 0.232 nan 8.250 nan 0.000 0.478 146 P HA 0.004 nan 4.420 nan 0.000 0.264 146 P C -0.608 176.645 177.300 -0.078 0.000 1.229 146 P CA 0.081 63.087 63.100 -0.155 0.000 0.780 146 P CB 0.680 32.331 31.700 -0.083 0.000 0.808 147 R N 2.153 122.604 120.500 -0.081 0.000 2.308 147 R HA 0.114 4.454 4.340 0.000 0.000 0.202 147 R C 1.318 177.598 176.300 -0.034 0.000 0.898 147 R CA -0.015 56.055 56.100 -0.049 0.000 1.046 147 R CB 0.030 30.297 30.300 -0.054 0.000 1.026 147 R HN 0.482 nan 8.270 nan 0.000 0.512 148 G N 2.094 110.871 108.800 -0.039 0.000 2.254 148 G HA2 -0.096 3.864 3.960 0.000 0.000 0.253 148 G HA3 -0.096 3.864 3.960 0.000 0.000 0.253 148 G C 0.832 175.723 174.900 -0.014 0.000 1.246 148 G CA -0.265 44.819 45.100 -0.027 0.000 0.946 148 G HN 0.125 nan 8.290 nan 0.000 0.474 149 Q N 1.713 121.506 119.800 -0.011 0.000 2.217 149 Q HA -0.140 4.200 4.340 0.000 0.000 0.209 149 Q C 2.235 178.235 176.000 -0.000 0.000 0.988 149 Q CA 1.263 57.063 55.803 -0.004 0.000 0.878 149 Q CB -0.037 28.698 28.738 -0.004 0.000 0.909 149 Q HN 0.751 nan 8.270 nan 0.000 0.424 150 L N -0.226 120.996 121.223 -0.003 0.000 2.693 150 L HA 0.167 4.507 4.340 0.000 0.000 0.235 150 L C 0.903 177.775 176.870 0.002 0.000 1.127 150 L CA -0.367 54.474 54.840 0.001 0.000 0.914 150 L CB 0.371 42.429 42.059 -0.001 0.000 1.193 150 L HN -0.123 nan 8.230 nan 0.000 0.502 151 S N 1.127 116.826 115.700 -0.002 0.000 2.885 151 S HA -0.081 4.389 4.470 0.000 0.000 0.334 151 S C 1.503 176.112 174.600 0.014 0.000 1.224 151 S CA -0.194 58.005 58.200 -0.001 0.000 1.080 151 S CB 0.335 63.529 63.200 -0.010 0.000 0.801 151 S HN 0.164 nan 8.310 nan 0.000 0.510 152 K N 4.363 124.773 120.400 0.017 0.000 2.063 152 K HA -0.172 4.148 4.320 0.000 0.000 0.208 152 K C 2.082 178.710 176.600 0.045 0.000 1.048 152 K CA 1.639 57.943 56.287 0.029 0.000 0.928 152 K CB -0.519 31.998 32.500 0.029 0.000 0.713 152 K HN 0.840 nan 8.250 nan 0.000 0.442 153 Q N 1.020 120.851 119.800 0.052 0.000 2.016 153 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 153 Q C 2.324 178.378 176.000 0.089 0.000 0.978 153 Q CA 1.197 57.050 55.803 0.084 0.000 0.833 153 Q CB -0.020 28.776 28.738 0.098 0.000 0.895 153 Q HN 0.196 nan 8.270 nan 0.000 0.427 154 R N 0.250 120.786 120.500 0.061 0.000 2.139 154 R HA -0.170 4.170 4.340 0.000 0.000 0.243 154 R C 1.845 178.182 176.300 0.062 0.000 1.145 154 R CA 1.675 57.812 56.100 0.061 0.000 0.976 154 R CB -0.037 30.280 30.300 0.028 0.000 0.866 154 R HN 0.213 nan 8.270 nan 0.000 0.449 155 R N -1.184 119.348 120.500 0.052 0.000 2.299 155 R HA 0.047 4.387 4.340 0.000 0.000 0.197 155 R C 1.022 177.356 176.300 0.057 0.000 0.971 155 R CA 0.609 56.737 56.100 0.047 0.000 1.030 155 R CB 0.328 30.649 30.300 0.035 0.000 0.932 155 R HN 0.542 nan 8.270 nan 0.000 0.477 156 G N 1.171 110.014 108.800 0.073 0.000 2.132 156 G HA2 -0.262 3.699 3.960 0.000 0.000 0.234 156 G HA3 -0.262 3.699 3.960 0.000 0.000 0.234 156 G C 0.164 175.104 174.900 0.067 0.000 0.989 156 G CA -0.419 44.729 45.100 0.080 0.000 0.676 156 G HN 0.241 nan 8.290 nan 0.000 0.522 157 I N 1.406 122.012 120.570 0.059 0.000 2.581 157 I HA 0.057 4.227 4.170 0.000 0.000 0.285 157 I C 1.312 177.461 176.117 0.054 0.000 1.129 157 I CA 0.103 61.433 61.300 0.049 0.000 1.397 157 I CB 0.637 38.662 38.000 0.042 0.000 1.399 157 I HN 0.186 nan 8.210 nan 0.000 0.537 158 K N 5.955 126.384 120.400 0.047 0.000 2.491 158 K HA 0.047 4.367 4.320 0.000 0.000 0.279 158 K C 0.978 177.603 176.600 0.041 0.000 1.026 158 K CA 1.091 57.406 56.287 0.046 0.000 1.070 158 K CB 0.219 32.741 32.500 0.036 0.000 0.887 158 K HN 0.942 nan 8.250 nan 0.000 0.481 159 G N 4.043 112.869 108.800 0.044 0.000 2.278 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.210 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.210 159 G C 0.565 175.498 174.900 0.055 0.000 1.000 159 G CA -0.174 44.950 45.100 0.040 0.000 0.635 159 G HN 0.585 nan 8.290 nan 0.000 0.495 160 K N 1.535 121.975 120.400 0.068 0.000 2.458 160 K HA 0.467 4.787 4.320 0.000 0.000 0.194 160 K C 1.182 177.851 176.600 0.114 0.000 1.024 160 K CA 0.876 57.215 56.287 0.087 0.000 1.108 160 K CB -0.020 32.527 32.500 0.079 0.000 0.846 160 K HN 1.776 nan 8.250 nan 0.000 0.518 161 G N 1.585 110.445 108.800 0.099 0.000 2.692 161 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 161 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 161 G C -1.173 173.803 174.900 0.126 0.000 1.243 161 G CA -0.932 44.230 45.100 0.103 0.000 0.782 161 G HN 0.109 nan 8.290 nan 0.000 0.625 162 D N 0.563 121.000 120.400 0.062 0.000 2.382 162 D HA 0.455 5.095 4.640 0.000 0.000 0.245 162 D C 0.702 177.135 176.300 0.222 0.000 1.120 162 D CA 0.669 54.730 54.000 0.103 0.000 0.890 162 D CB 1.111 41.854 40.800 -0.096 0.000 1.201 162 D HN 0.349 nan 8.370 nan 0.000 0.433 163 T N 1.108 115.798 114.554 0.227 0.000 2.837 163 T HA 0.208 4.558 4.350 0.000 0.000 0.285 163 T C 0.293 174.926 174.700 -0.113 0.000 0.984 163 T CA -0.627 61.594 62.100 0.201 0.000 1.049 163 T CB 1.279 70.294 68.868 0.244 0.000 0.947 163 T HN 0.000 nan 8.240 nan 0.000 0.472 164 V N 5.006 124.560 119.914 -0.600 0.000 2.509 164 V HA 0.108 4.228 4.120 0.000 0.000 0.297 164 V C 0.567 176.475 176.094 -0.310 0.000 1.014 164 V CA 0.710 62.439 62.300 -0.952 0.000 1.127 164 V CB -0.229 30.885 31.823 -1.182 0.000 0.925 164 V HN 0.835 nan 8.190 nan 0.000 0.480 165 E N 2.718 122.834 120.200 -0.139 0.000 2.410 165 E HA 0.637 4.987 4.350 0.000 0.000 0.269 165 E C 0.616 177.262 176.600 0.077 0.000 0.937 165 E CA -0.446 55.992 56.400 0.064 0.000 0.793 165 E CB 1.910 31.737 29.700 0.211 0.000 1.314 165 E HN 0.509 nan 8.360 nan 0.000 0.447 166 A N 0.670 123.521 122.820 0.051 0.000 2.119 166 A HA 0.011 4.331 4.320 0.000 0.000 0.217 166 A C 1.803 179.417 177.584 0.051 0.000 1.153 166 A CA 1.373 53.430 52.037 0.035 0.000 0.692 166 A CB -0.682 18.326 19.000 0.014 0.000 0.799 166 A HN 0.667 nan 8.150 nan 0.000 0.458 167 G N -1.775 107.055 108.800 0.050 0.000 2.586 167 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 167 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 167 G C 0.949 175.763 174.900 -0.142 0.000 1.128 167 G CA 0.635 45.699 45.100 -0.061 0.000 0.774 167 G HN 0.480 nan 8.290 nan 0.000 0.543 168 F N 0.404 120.360 119.950 0.009 0.000 2.749 168 F HA 0.349 4.876 4.527 0.000 0.000 0.300 168 F C 1.511 177.326 175.800 0.025 0.000 1.103 168 F CA -0.521 57.508 58.000 0.049 0.000 1.342 168 F CB 0.265 39.347 39.000 0.138 0.000 1.098 168 F HN -0.184 nan 8.300 nan 0.000 0.586 169 R N 1.263 121.843 120.500 0.134 0.000 2.758 169 R HA 0.022 4.362 4.340 0.000 0.000 0.263 169 R C 0.680 177.017 176.300 0.062 0.000 1.010 169 R CA 0.245 56.390 56.100 0.075 0.000 1.114 169 R CB 0.078 30.399 30.300 0.035 0.000 0.985 169 R HN 0.198 nan 8.270 nan 0.000 0.439 170 S N 1.622 117.354 115.700 0.052 0.000 2.672 170 S HA 0.484 4.954 4.470 0.000 0.000 0.276 170 S C -2.429 172.187 174.600 0.028 0.000 1.207 170 S CA -1.526 56.700 58.200 0.043 0.000 1.002 170 S CB 1.256 64.484 63.200 0.046 0.000 0.998 170 S HN 0.264 nan 8.310 nan 0.000 0.542 171 P HA 0.141 nan 4.420 nan 0.000 0.262 171 P C 0.797 178.108 177.300 0.018 0.000 1.182 171 P CA 0.070 63.179 63.100 0.016 0.000 0.761 171 P CB 0.112 31.820 31.700 0.015 0.000 0.795 172 T N 3.026 117.589 114.554 0.014 0.000 2.592 172 T HA -0.307 4.043 4.350 0.000 0.000 0.267 172 T C 1.766 176.477 174.700 0.017 0.000 1.060 172 T CA 2.252 64.361 62.100 0.015 0.000 1.167 172 T CB -0.857 68.018 68.868 0.011 0.000 0.863 172 T HN 0.523 nan 8.240 nan 0.000 0.431 173 A N 0.011 122.840 122.820 0.014 0.000 2.204 173 A HA -0.039 4.281 4.320 0.000 0.000 0.220 173 A C 2.183 179.778 177.584 0.019 0.000 1.165 173 A CA 1.686 53.732 52.037 0.015 0.000 0.671 173 A CB -0.483 18.523 19.000 0.010 0.000 0.792 173 A HN 0.459 nan 8.150 nan 0.000 0.473 174 V N -2.169 117.759 119.914 0.023 0.000 3.368 174 V HA 0.143 4.263 4.120 0.000 0.000 0.255 174 V C 0.978 177.094 176.094 0.037 0.000 1.466 174 V CA -0.077 62.241 62.300 0.030 0.000 1.095 174 V CB -0.384 31.456 31.823 0.029 0.000 0.899 174 V HN 0.535 nan 8.190 nan 0.000 0.440 175 R N 1.548 122.068 120.500 0.033 0.000 2.504 175 R HA 0.137 4.477 4.340 0.000 0.000 0.302 175 R C 1.345 177.668 176.300 0.039 0.000 0.893 175 R CA 1.509 57.629 56.100 0.034 0.000 1.138 175 R CB -0.328 29.989 30.300 0.028 0.000 0.880 175 R HN 0.658 nan 8.270 nan 0.000 0.415 176 G N 3.115 111.940 108.800 0.042 0.000 2.217 176 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 176 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 176 G C -0.004 174.938 174.900 0.069 0.000 0.990 176 G CA 0.167 45.295 45.100 0.048 0.000 0.627 176 G HN 0.580 nan 8.290 nan 0.000 0.522 177 K N 1.039 121.484 120.400 0.075 0.000 2.326 177 K HA 0.239 4.559 4.320 0.000 0.000 0.275 177 K C 0.636 177.321 176.600 0.141 0.000 1.018 177 K CA -0.598 55.756 56.287 0.111 0.000 0.962 177 K CB 0.381 32.935 32.500 0.090 0.000 0.953 177 K HN 0.403 nan 8.250 nan 0.000 0.475 178 H N 4.706 123.828 119.070 0.086 0.000 2.771 178 H HA 0.012 4.568 4.556 0.000 0.000 0.364 178 H C -1.655 173.719 175.328 0.078 0.000 1.133 178 H CA -1.325 54.778 56.048 0.091 0.000 1.423 178 H CB 1.133 30.975 29.762 0.133 0.000 1.425 178 H HN 0.427 nan 8.280 nan 0.000 0.606 179 P HA -0.167 nan 4.420 nan 0.000 0.221 179 P C 1.220 178.638 177.300 0.197 0.000 1.145 179 P CA 1.597 64.746 63.100 0.081 0.000 0.795 179 P CB 0.072 31.762 31.700 -0.017 0.000 0.775 180 S N -1.577 114.396 115.700 0.455 0.000 2.481 180 S HA 0.160 4.630 4.470 0.000 0.000 0.231 180 S C 1.814 176.401 174.600 -0.022 0.000 0.996 180 S CA 1.019 59.331 58.200 0.187 0.000 0.942 180 S CB -1.046 62.264 63.200 0.184 0.000 0.768 180 S HN 0.329 nan 8.310 nan 0.000 0.520 181 G N 0.041 108.871 108.800 0.049 0.000 2.238 181 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 181 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 181 G C 0.038 174.925 174.900 -0.021 0.000 0.996 181 G CA -0.276 44.796 45.100 -0.047 0.000 0.632 181 G HN 0.496 nan 8.290 nan 0.000 0.503 182 F N 1.813 121.779 119.950 0.026 0.000 2.496 182 F HA 0.450 4.977 4.527 0.000 0.000 0.344 182 F C 0.914 176.732 175.800 0.030 0.000 1.155 182 F CA -0.112 57.884 58.000 -0.008 0.000 1.302 182 F CB 0.598 39.541 39.000 -0.094 0.000 1.159 182 F HN -0.081 nan 8.300 nan 0.000 0.595 183 E N 2.454 122.822 120.200 0.280 0.000 2.156 183 E HA 0.177 4.527 4.350 0.000 0.000 0.279 183 E C -0.584 176.073 176.600 0.096 0.000 0.965 183 E CA -0.413 56.078 56.400 0.152 0.000 0.789 183 E CB 1.409 31.174 29.700 0.109 0.000 1.098 183 E HN 0.579 nan 8.360 nan 0.000 0.397 184 E N 0.958 121.205 120.200 0.078 0.000 2.374 184 E HA 0.355 4.705 4.350 0.000 0.000 0.260 184 E C -0.547 176.053 176.600 -0.000 0.000 1.101 184 E CA -0.526 55.886 56.400 0.021 0.000 0.907 184 E CB 1.507 31.238 29.700 0.051 0.000 1.014 184 E HN 0.082 nan 8.360 nan 0.000 0.427 185 V N 2.491 122.384 119.914 -0.035 0.000 2.488 185 V HA 0.188 4.308 4.120 0.000 0.000 0.293 185 V C -0.329 175.730 176.094 -0.057 0.000 1.027 185 V CA -0.811 61.469 62.300 -0.034 0.000 0.862 185 V CB 1.540 33.339 31.823 -0.040 0.000 1.008 185 V HN 0.544 nan 8.190 nan 0.000 0.428 186 R N 3.248 123.718 120.500 -0.051 0.000 2.421 186 R HA 0.435 4.775 4.340 0.000 0.000 0.305 186 R C -0.812 175.390 176.300 -0.164 0.000 1.039 186 R CA 0.321 56.355 56.100 -0.110 0.000 1.003 186 R CB 0.907 31.169 30.300 -0.064 0.000 0.959 186 R HN 0.543 nan 8.270 nan 0.000 0.427 187 V N 5.962 125.730 119.914 -0.245 0.000 2.540 187 V HA 0.332 4.452 4.120 0.000 0.000 0.302 187 V C -0.162 175.737 176.094 -0.326 0.000 1.035 187 V CA -0.322 61.856 62.300 -0.203 0.000 0.873 187 V CB 1.699 33.458 31.823 -0.107 0.000 0.992 187 V HN 0.989 nan 8.190 nan 0.000 0.428 188 H N 5.310 124.376 119.070 -0.006 0.000 2.545 188 H HA 0.245 4.801 4.556 0.000 0.000 0.283 188 H C 0.638 175.963 175.328 -0.005 0.000 0.997 188 H CA 0.857 56.902 56.048 -0.004 0.000 1.269 188 H CB 0.727 30.488 29.762 -0.002 0.000 1.451 188 H HN 0.817 nan 8.280 nan 0.000 0.508 189 N N -0.322 118.442 118.700 0.107 0.000 3.379 189 N HA 0.116 4.856 4.740 0.000 0.000 0.350 189 N C 0.669 176.194 175.510 0.025 0.000 1.553 189 N CA -0.448 52.636 53.050 0.056 0.000 0.712 189 N CB 1.761 40.280 38.487 0.053 0.000 1.880 189 N HN -0.231 nan 8.380 nan 0.000 0.648 190 V N 0.452 120.375 119.914 0.016 0.000 2.649 190 V HA -0.086 4.034 4.120 0.000 0.000 0.248 190 V C 1.342 177.439 176.094 0.004 0.000 1.054 190 V CA 1.265 63.567 62.300 0.004 0.000 1.073 190 V CB -0.684 31.140 31.823 0.001 0.000 0.699 190 V HN 0.583 nan 8.190 nan 0.000 0.463 191 D N 0.354 120.761 120.400 0.011 0.000 2.310 191 D HA -0.143 4.497 4.640 0.000 0.000 0.212 191 D C 1.571 177.878 176.300 0.012 0.000 0.965 191 D CA 0.902 54.907 54.000 0.010 0.000 0.879 191 D CB -0.102 40.705 40.800 0.012 0.000 0.921 191 D HN 0.414 nan 8.370 nan 0.000 0.510 192 D N 0.299 120.710 120.400 0.018 0.000 2.269 192 D HA -0.030 4.610 4.640 0.000 0.000 0.208 192 D C 2.171 178.470 176.300 -0.003 0.000 0.963 192 D CA 0.160 54.171 54.000 0.018 0.000 0.864 192 D CB 0.150 40.969 40.800 0.030 0.000 0.936 192 D HN 0.291 nan 8.370 nan 0.000 0.505 193 L N 0.442 121.659 121.223 -0.011 0.000 2.395 193 L HA 0.010 4.350 4.340 0.000 0.000 0.218 193 L C 1.130 177.989 176.870 -0.018 0.000 1.130 193 L CA 0.315 55.141 54.840 -0.023 0.000 0.826 193 L CB -0.074 41.969 42.059 -0.026 0.000 0.941 193 L HN -0.122 nan 8.230 nan 0.000 0.451 194 E N 0.228 120.423 120.200 -0.009 0.000 2.217 194 E HA 0.244 4.594 4.350 0.000 0.000 0.279 194 E C 0.815 177.413 176.600 -0.004 0.000 1.068 194 E CA 0.641 57.037 56.400 -0.006 0.000 0.882 194 E CB 0.368 30.067 29.700 -0.002 0.000 1.039 194 E HN 0.289 nan 8.360 nan 0.000 0.418 195 G N 2.801 111.598 108.800 -0.005 0.000 2.211 195 G HA2 -0.235 3.726 3.960 0.000 0.000 0.201 195 G HA3 -0.235 3.726 3.960 0.000 0.000 0.201 195 G C 0.049 174.946 174.900 -0.003 0.000 0.997 195 G CA -0.097 45.002 45.100 -0.002 0.000 0.652 195 G HN 0.496 nan 8.290 nan 0.000 0.500 196 V N 2.272 122.179 119.914 -0.012 0.000 2.405 196 V HA 0.392 4.512 4.120 0.000 0.000 0.264 196 V C 0.413 176.498 176.094 -0.015 0.000 1.048 196 V CA 0.287 62.575 62.300 -0.019 0.000 0.966 196 V CB 1.355 33.155 31.823 -0.039 0.000 1.015 196 V HN 0.417 nan 8.190 nan 0.000 0.477 197 D N 4.693 125.093 120.400 -0.000 0.000 2.470 197 D HA 0.179 4.819 4.640 0.000 0.000 0.226 197 D C 1.522 177.837 176.300 0.025 0.000 1.196 197 D CA 0.145 54.153 54.000 0.014 0.000 0.979 197 D CB 0.894 41.710 40.800 0.027 0.000 1.059 197 D HN 0.568 nan 8.370 nan 0.000 0.515 198 G N 3.226 112.027 108.800 0.003 0.000 2.621 198 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 198 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 198 G C 1.047 176.018 174.900 0.119 0.000 1.127 198 G CA 0.359 45.459 45.100 -0.000 0.000 0.747 198 G HN 0.471 nan 8.290 nan 0.000 0.561 199 D N -0.874 119.606 120.400 0.132 0.000 2.262 199 D HA 0.024 4.664 4.640 0.000 0.000 0.212 199 D C 2.338 178.780 176.300 0.236 0.000 0.964 199 D CA 0.904 55.002 54.000 0.163 0.000 0.875 199 D CB 0.090 40.937 40.800 0.078 0.000 0.996 199 D HN 0.186 nan 8.370 nan 0.000 0.497 200 T N 0.215 114.890 114.554 0.203 0.000 3.034 200 T HA 0.091 4.441 4.350 0.000 0.000 0.248 200 T C 0.252 175.149 174.700 0.329 0.000 1.040 200 T CA 0.277 62.499 62.100 0.204 0.000 1.107 200 T CB 0.716 69.645 68.868 0.102 0.000 0.932 200 T HN 0.046 nan 8.240 nan 0.000 0.474 201 E N 0.627 120.944 120.200 0.194 0.000 2.199 201 E HA 0.698 5.048 4.350 0.000 0.000 0.269 201 E C -0.913 175.485 176.600 -0.336 0.000 0.899 201 E CA -0.749 55.672 56.400 0.036 0.000 0.772 201 E CB 2.184 31.881 29.700 -0.005 0.000 1.155 201 E HN 0.258 nan 8.360 nan 0.000 0.408 202 A N 2.152 124.606 122.820 -0.610 0.000 2.269 202 A HA 0.722 5.042 4.320 0.000 0.000 0.327 202 A C -0.781 176.579 177.584 -0.374 0.000 1.112 202 A CA -0.622 50.905 52.037 -0.850 0.000 0.865 202 A CB 1.454 19.749 19.000 -1.174 0.000 1.227 202 A HN 0.395 nan 8.150 nan 0.000 0.498 203 V N 0.014 119.750 119.914 -0.296 0.000 2.823 203 V HA 0.663 4.783 4.120 0.000 0.000 0.312 203 V C -0.430 175.584 176.094 -0.134 0.000 1.072 203 V CA -0.740 61.456 62.300 -0.174 0.000 0.937 203 V CB 1.935 33.672 31.823 -0.143 0.000 1.013 203 V HN 0.911 nan 8.190 nan 0.000 0.430 204 R N 4.767 125.207 120.500 -0.101 0.000 2.435 204 R HA 0.559 4.899 4.340 0.000 0.000 0.308 204 R C -1.028 175.212 176.300 -0.101 0.000 0.975 204 R CA -0.572 55.482 56.100 -0.076 0.000 0.867 204 R CB 1.159 31.434 30.300 -0.041 0.000 1.171 204 R HN 0.703 nan 8.270 nan 0.000 0.470 205 I N 4.023 124.541 120.570 -0.086 0.000 2.533 205 I HA 0.118 4.288 4.170 0.000 0.000 0.284 205 I C 0.991 177.042 176.117 -0.110 0.000 1.109 205 I CA -0.103 61.135 61.300 -0.104 0.000 1.412 205 I CB 1.232 39.197 38.000 -0.058 0.000 1.396 205 I HN 0.686 nan 8.210 nan 0.000 0.543 206 A N 4.869 127.569 122.820 -0.199 0.000 2.586 206 A HA 0.020 4.340 4.320 0.000 0.000 0.231 206 A C 1.507 179.076 177.584 -0.025 0.000 1.055 206 A CA 0.505 52.463 52.037 -0.132 0.000 0.756 206 A CB 0.166 19.079 19.000 -0.144 0.000 0.988 206 A HN 0.938 nan 8.150 nan 0.000 0.509 207 S N 1.662 117.366 115.700 0.007 0.000 2.383 207 S HA -0.176 4.294 4.470 0.000 0.000 0.227 207 S C 1.646 176.263 174.600 0.030 0.000 1.026 207 S CA 1.452 59.662 58.200 0.018 0.000 0.981 207 S CB -0.360 62.852 63.200 0.020 0.000 0.818 207 S HN 0.745 nan 8.310 nan 0.000 0.472 208 K N 0.992 121.421 120.400 0.048 0.000 2.074 208 K HA 0.000 4.320 4.320 0.000 0.000 0.209 208 K C 0.283 176.912 176.600 0.048 0.000 1.048 208 K CA 0.960 57.278 56.287 0.052 0.000 0.926 208 K CB -0.786 31.756 32.500 0.070 0.000 0.713 208 K HN 0.274 nan 8.250 nan 0.000 0.444 209 V N 2.146 122.094 119.914 0.058 0.000 2.678 209 V HA -0.104 4.016 4.120 0.000 0.000 0.304 209 V C 1.088 177.199 176.094 0.029 0.000 1.086 209 V CA 0.408 62.735 62.300 0.046 0.000 1.246 209 V CB 0.031 31.875 31.823 0.035 0.000 0.861 209 V HN 0.344 nan 8.190 nan 0.000 0.491 210 G N 3.303 112.119 108.800 0.025 0.000 2.599 210 G HA2 0.438 4.398 3.960 0.000 0.000 0.264 210 G HA3 0.438 4.398 3.960 0.000 0.000 0.264 210 G C 1.046 175.955 174.900 0.016 0.000 1.200 210 G CA -0.076 45.036 45.100 0.019 0.000 0.896 210 G HN 1.043 nan 8.290 nan 0.000 0.536 211 A N 0.357 123.186 122.820 0.015 0.000 1.873 211 A HA -0.147 4.173 4.320 0.000 0.000 0.218 211 A C 2.368 179.958 177.584 0.010 0.000 1.193 211 A CA 2.132 54.177 52.037 0.014 0.000 0.629 211 A CB -0.659 18.350 19.000 0.014 0.000 0.826 211 A HN 0.733 nan 8.150 nan 0.000 0.447 212 R N -0.174 120.332 120.500 0.010 0.000 2.122 212 R HA -0.240 4.100 4.340 0.000 0.000 0.236 212 R C 2.302 178.605 176.300 0.006 0.000 1.129 212 R CA 2.333 58.438 56.100 0.007 0.000 0.925 212 R CB -0.397 29.907 30.300 0.007 0.000 0.850 212 R HN 0.514 nan 8.270 nan 0.000 0.431 213 K N 0.018 120.423 120.400 0.009 0.000 2.209 213 K HA -0.146 4.174 4.320 0.000 0.000 0.204 213 K C 2.277 178.880 176.600 0.005 0.000 1.048 213 K CA 1.229 57.521 56.287 0.009 0.000 0.940 213 K CB 0.032 32.541 32.500 0.015 0.000 0.729 213 K HN 0.207 nan 8.250 nan 0.000 0.451 214 R N 0.520 121.023 120.500 0.005 0.000 2.070 214 R HA -0.174 4.166 4.340 0.000 0.000 0.232 214 R C 2.287 178.584 176.300 -0.005 0.000 1.138 214 R CA 1.961 58.061 56.100 0.000 0.000 0.936 214 R CB -0.298 30.005 30.300 0.005 0.000 0.839 214 R HN 0.344 nan 8.270 nan 0.000 0.429 215 E N 0.691 120.889 120.200 -0.003 0.000 2.108 215 E HA -0.293 4.057 4.350 0.000 0.000 0.203 215 E C 2.003 178.597 176.600 -0.010 0.000 1.022 215 E CA 1.680 58.076 56.400 -0.007 0.000 0.823 215 E CB 0.057 29.755 29.700 -0.004 0.000 0.744 215 E HN 0.248 nan 8.360 nan 0.000 0.456 216 R N 0.139 120.634 120.500 -0.007 0.000 2.088 216 R HA -0.142 4.198 4.340 0.000 0.000 0.232 216 R C 2.642 178.935 176.300 -0.012 0.000 1.136 216 R CA 1.868 57.963 56.100 -0.008 0.000 0.926 216 R CB -0.585 29.713 30.300 -0.004 0.000 0.837 216 R HN 0.281 nan 8.270 nan 0.000 0.429 217 I N 1.074 121.637 120.570 -0.012 0.000 2.068 217 I HA -0.371 3.799 4.170 0.000 0.000 0.238 217 I C 2.423 178.524 176.117 -0.027 0.000 1.046 217 I CA 1.664 62.953 61.300 -0.018 0.000 1.306 217 I CB -0.446 37.543 38.000 -0.018 0.000 1.023 217 I HN 0.318 nan 8.210 nan 0.000 0.399 218 E N 0.414 120.597 120.200 -0.028 0.000 2.065 218 E HA -0.334 4.016 4.350 0.000 0.000 0.201 218 E C 2.033 178.610 176.600 -0.038 0.000 1.016 218 E CA 2.250 58.628 56.400 -0.037 0.000 0.818 218 E CB -0.232 29.448 29.700 -0.034 0.000 0.749 218 E HN 0.679 nan 8.360 nan 0.000 0.453 219 E N 0.770 120.952 120.200 -0.030 0.000 2.051 219 E HA -0.241 4.109 4.350 0.000 0.000 0.192 219 E C 1.959 178.543 176.600 -0.027 0.000 0.991 219 E CA 1.449 57.832 56.400 -0.029 0.000 0.799 219 E CB -0.229 29.458 29.700 -0.023 0.000 0.748 219 E HN 0.202 nan 8.360 nan 0.000 0.449 220 E N 0.437 120.622 120.200 -0.024 0.000 2.347 220 E HA -0.084 4.266 4.350 0.000 0.000 0.196 220 E C 1.827 178.410 176.600 -0.028 0.000 1.008 220 E CA 0.767 57.154 56.400 -0.022 0.000 0.852 220 E CB -0.051 29.639 29.700 -0.017 0.000 0.783 220 E HN 0.442 nan 8.360 nan 0.000 0.505 221 A N 0.913 123.712 122.820 -0.036 0.000 1.897 221 A HA -0.187 4.133 4.320 0.000 0.000 0.215 221 A C 2.034 179.589 177.584 -0.048 0.000 1.181 221 A CA 1.409 53.417 52.037 -0.047 0.000 0.620 221 A CB -0.464 18.501 19.000 -0.059 0.000 0.821 221 A HN 0.402 nan 8.150 nan 0.000 0.443 222 E N 0.229 120.402 120.200 -0.045 0.000 2.085 222 E HA -0.250 4.100 4.350 0.000 0.000 0.194 222 E C 1.253 177.834 176.600 -0.031 0.000 0.994 222 E CA 1.573 57.948 56.400 -0.041 0.000 0.801 222 E CB -0.212 29.464 29.700 -0.039 0.000 0.743 222 E HN 0.562 nan 8.360 nan 0.000 0.453 223 D N 0.207 120.591 120.400 -0.027 0.000 2.144 223 D HA -0.152 4.488 4.640 0.000 0.000 0.199 223 D C 1.588 177.877 176.300 -0.018 0.000 0.984 223 D CA 1.370 55.359 54.000 -0.020 0.000 0.834 223 D CB -0.131 40.658 40.800 -0.017 0.000 0.955 223 D HN 0.331 nan 8.370 nan 0.000 0.465 224 A N 0.152 122.958 122.820 -0.023 0.000 2.252 224 A HA 0.336 4.656 4.320 0.000 0.000 0.207 224 A C 1.577 179.148 177.584 -0.020 0.000 1.194 224 A CA 0.941 52.966 52.037 -0.020 0.000 0.809 224 A CB -0.407 18.578 19.000 -0.024 0.000 0.814 224 A HN 0.248 nan 8.150 nan 0.000 0.482 225 G N -0.552 108.235 108.800 -0.022 0.000 2.246 225 G HA2 -0.222 3.738 3.960 0.000 0.000 0.273 225 G HA3 -0.222 3.738 3.960 0.000 0.000 0.273 225 G C -0.118 174.764 174.900 -0.030 0.000 1.055 225 G CA 0.449 45.539 45.100 -0.016 0.000 0.851 225 G HN 0.552 nan 8.290 nan 0.000 0.500 226 I N -0.083 120.452 120.570 -0.058 0.000 2.406 226 I HA 0.397 4.567 4.170 0.000 0.000 0.290 226 I C 0.755 176.788 176.117 -0.139 0.000 0.999 226 I CA -1.046 60.188 61.300 -0.110 0.000 1.124 226 I CB 1.626 39.559 38.000 -0.112 0.000 1.289 226 I HN 0.217 nan 8.210 nan 0.000 0.441 227 R N 5.308 125.681 120.500 -0.212 0.000 2.539 227 R HA 0.521 4.861 4.340 0.000 0.000 0.275 227 R C -1.339 174.824 176.300 -0.229 0.000 1.077 227 R CA -0.303 55.676 56.100 -0.201 0.000 1.097 227 R CB 1.226 31.393 30.300 -0.221 0.000 1.018 227 R HN 0.452 nan 8.270 nan 0.000 0.483 228 V N 6.682 126.505 119.914 -0.153 0.000 2.384 228 V HA 0.132 4.252 4.120 0.000 0.000 0.287 228 V C 1.201 177.235 176.094 -0.100 0.000 1.020 228 V CA -0.483 61.741 62.300 -0.127 0.000 0.850 228 V CB 1.645 33.417 31.823 -0.085 0.000 0.987 228 V HN 0.854 nan 8.190 nan 0.000 0.436 229 L N 3.632 124.791 121.223 -0.105 0.000 2.141 229 L HA -0.011 4.329 4.340 0.000 0.000 0.209 229 L C 1.143 178.030 176.870 0.027 0.000 1.094 229 L CA 0.977 55.787 54.840 -0.049 0.000 0.763 229 L CB -0.150 41.880 42.059 -0.049 0.000 0.908 229 L HN 0.844 nan 8.230 nan 0.000 0.437 230 N N 0.302 119.013 118.700 0.019 0.000 2.976 230 N HA 0.263 5.004 4.740 0.000 0.000 0.255 230 N C -2.825 172.719 175.510 0.057 0.000 1.312 230 N CA -1.329 51.754 53.050 0.055 0.000 0.897 230 N CB 0.490 38.998 38.487 0.036 0.000 1.184 230 N HN 0.055 nan 8.380 nan 0.000 0.497 231 P HA 0.199 nan 4.420 nan 0.000 0.281 231 P C -0.244 177.125 177.300 0.114 0.000 1.249 231 P CA -0.061 63.060 63.100 0.034 0.000 0.810 231 P CB 1.223 32.884 31.700 -0.066 0.000 1.008 232 T N 2.119 116.696 114.554 0.038 0.000 2.884 232 T HA 0.221 4.571 4.350 0.000 0.000 0.298 232 T C -0.479 174.246 174.700 0.041 0.000 0.998 232 T CA 0.529 62.686 62.100 0.094 0.000 1.124 232 T CB -0.259 68.630 68.868 0.034 0.000 0.931 232 T HN 0.176 nan 8.240 nan 0.000 0.531 233 Y N 2.377 122.676 120.300 -0.001 0.000 2.353 233 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 233 Y C 0.286 176.187 175.900 0.001 0.000 0.972 233 Y CA -0.737 57.363 58.100 0.001 0.000 1.157 233 Y CB 0.728 39.190 38.460 0.003 0.000 1.157 233 Y HN 0.305 nan 8.280 nan 0.000 0.495 234 V N 2.750 122.690 119.914 0.043 0.000 3.093 234 V HA 0.488 4.608 4.120 0.000 0.000 0.320 234 V C -0.750 175.367 176.094 0.039 0.000 1.093 234 V CA -1.277 61.044 62.300 0.035 0.000 1.016 234 V CB 1.999 33.821 31.823 -0.003 0.000 1.096 234 V HN 0.526 nan 8.190 nan 0.000 0.452 235 E N 0.994 121.213 120.200 0.032 0.000 2.109 235 E HA 0.588 4.938 4.350 0.000 0.000 0.278 235 E C -0.663 175.945 176.600 0.014 0.000 0.954 235 E CA -0.345 56.073 56.400 0.029 0.000 0.779 235 E CB 1.363 31.080 29.700 0.029 0.000 1.093 235 E HN 0.347 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.920 119.914 0.010 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.302 62.300 0.003 0.000 1.235 236 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556