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 1yjw_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 0.020 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 1.792 122.006 120.200 0.023 0.000 2.264 96 E HA 0.743 5.093 4.350 0.000 0.000 0.260 96 E C -0.904 175.724 176.600 0.046 0.000 0.961 96 E CA -1.042 55.378 56.400 0.033 0.000 0.834 96 E CB 1.482 31.201 29.700 0.032 0.000 1.230 96 E HN 0.215 nan 8.360 nan 0.000 0.412 97 L N 1.217 122.481 121.223 0.070 0.000 2.371 97 L HA 0.252 4.592 4.340 0.000 0.000 0.272 97 L C -0.087 176.854 176.870 0.118 0.000 1.124 97 L CA -0.412 54.497 54.840 0.115 0.000 0.816 97 L CB 0.813 42.975 42.059 0.172 0.000 1.129 97 L HN 0.519 nan 8.230 nan 0.000 0.448 98 Q N 3.047 122.893 119.800 0.076 0.000 2.374 98 Q HA 0.382 4.722 4.340 0.000 0.000 0.250 98 Q C -0.751 175.138 176.000 -0.184 0.000 0.918 98 Q CA -0.543 55.249 55.803 -0.018 0.000 0.778 98 Q CB 2.223 30.948 28.738 -0.022 0.000 1.328 98 Q HN 0.750 nan 8.270 nan 0.000 0.445 99 A N 3.037 125.562 122.820 -0.492 0.000 2.531 99 A HA 0.197 4.517 4.320 0.000 0.000 0.236 99 A C 0.341 177.694 177.584 -0.385 0.000 1.062 99 A CA 0.178 51.690 52.037 -0.875 0.000 0.760 99 A CB 0.351 18.554 19.000 -1.329 0.000 0.995 99 A HN 0.629 nan 8.150 nan 0.000 0.501 100 R N 0.826 121.149 120.500 -0.295 0.000 2.726 100 R HA 0.489 4.829 4.340 0.000 0.000 0.272 100 R C 1.056 177.269 176.300 -0.145 0.000 1.097 100 R CA 0.700 56.703 56.100 -0.163 0.000 1.198 100 R CB 0.171 30.404 30.300 -0.112 0.000 1.114 100 R HN 1.618 nan 8.270 nan 0.000 0.550 101 G N 0.308 109.049 108.800 -0.099 0.000 2.750 101 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 101 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 101 G C -0.393 174.462 174.900 -0.075 0.000 1.367 101 G CA -0.697 44.353 45.100 -0.084 0.000 0.871 101 G HN 0.479 nan 8.290 nan 0.000 0.560 102 L N 1.152 122.337 121.223 -0.063 0.000 2.423 102 L HA 0.264 4.604 4.340 0.000 0.000 0.249 102 L C 1.988 178.839 176.870 -0.031 0.000 1.276 102 L CA 0.049 54.865 54.840 -0.039 0.000 1.199 102 L CB -0.164 41.880 42.059 -0.026 0.000 1.407 102 L HN 0.664 nan 8.230 nan 0.000 0.410 103 T N -0.657 113.874 114.554 -0.037 0.000 2.833 103 T HA -0.116 4.234 4.350 0.000 0.000 0.269 103 T C 1.619 176.336 174.700 0.028 0.000 1.054 103 T CA 1.324 63.414 62.100 -0.017 0.000 1.135 103 T CB 0.042 68.891 68.868 -0.031 0.000 0.869 103 T HN 0.474 nan 8.240 nan 0.000 0.466 104 E N 0.927 121.144 120.200 0.029 0.000 2.318 104 E HA 0.096 4.446 4.350 0.000 0.000 0.193 104 E C 0.920 177.562 176.600 0.070 0.000 0.998 104 E CA 0.063 56.489 56.400 0.045 0.000 0.859 104 E CB -0.085 29.631 29.700 0.027 0.000 0.812 104 E HN 0.468 nan 8.360 nan 0.000 0.492 105 K N 1.853 122.306 120.400 0.089 0.000 2.530 105 K HA -0.033 4.287 4.320 0.000 0.000 0.280 105 K C -0.576 176.168 176.600 0.241 0.000 1.004 105 K CA 0.728 57.105 56.287 0.149 0.000 1.071 105 K CB 0.344 32.941 32.500 0.163 0.000 0.876 105 K HN -0.200 nan 8.250 nan 0.000 0.487 106 T N 6.898 121.498 114.554 0.076 0.000 2.856 106 T HA 0.406 4.756 4.350 0.000 0.000 0.283 106 T C -2.475 171.990 174.700 -0.392 0.000 1.008 106 T CA -1.347 60.641 62.100 -0.187 0.000 0.997 106 T CB 1.706 70.493 68.868 -0.135 0.000 0.992 106 T HN 0.579 nan 8.240 nan 0.000 0.454 107 P HA 0.254 nan 4.420 nan 0.000 0.274 107 P C -1.276 175.843 177.300 -0.301 0.000 1.246 107 P CA -0.506 62.185 63.100 -0.682 0.000 0.795 107 P CB 0.701 31.807 31.700 -0.990 0.000 1.006 108 D N 1.898 122.207 120.400 -0.152 0.000 2.349 108 D HA 0.360 5.000 4.640 0.000 0.000 0.232 108 D C -0.302 175.950 176.300 -0.080 0.000 1.071 108 D CA -0.370 53.574 54.000 -0.094 0.000 0.832 108 D CB 0.998 41.770 40.800 -0.047 0.000 1.086 108 D HN 0.250 nan 8.370 nan 0.000 0.504 109 L N 1.287 122.461 121.223 -0.081 0.000 2.334 109 L HA 0.336 4.676 4.340 0.000 0.000 0.273 109 L C 1.050 177.896 176.870 -0.040 0.000 1.013 109 L CA -1.100 53.705 54.840 -0.059 0.000 0.816 109 L CB 1.921 43.938 42.059 -0.069 0.000 1.278 109 L HN 0.468 nan 8.230 nan 0.000 0.431 110 S N -0.380 115.304 115.700 -0.026 0.000 2.572 110 S HA -0.011 4.459 4.470 0.000 0.000 0.267 110 S C 0.609 175.196 174.600 -0.021 0.000 1.361 110 S CA -0.455 57.733 58.200 -0.019 0.000 1.009 110 S CB 0.718 63.911 63.200 -0.012 0.000 0.888 110 S HN 0.630 nan 8.310 nan 0.000 0.553 111 D N 0.846 121.236 120.400 -0.018 0.000 2.149 111 D HA -0.110 4.530 4.640 0.000 0.000 0.198 111 D C 1.780 178.071 176.300 -0.016 0.000 0.990 111 D CA 1.678 55.667 54.000 -0.018 0.000 0.839 111 D CB -0.330 40.461 40.800 -0.015 0.000 0.948 111 D HN 0.818 nan 8.370 nan 0.000 0.460 112 E N 1.028 121.221 120.200 -0.012 0.000 2.047 112 E HA -0.148 4.202 4.350 0.000 0.000 0.191 112 E C 1.387 177.982 176.600 -0.008 0.000 0.987 112 E CA 1.281 57.676 56.400 -0.008 0.000 0.799 112 E CB -0.081 29.616 29.700 -0.005 0.000 0.752 112 E HN 0.060 nan 8.360 nan 0.000 0.449 113 D N -0.089 120.305 120.400 -0.009 0.000 2.144 113 D HA -0.135 4.505 4.640 0.000 0.000 0.199 113 D C 1.741 178.032 176.300 -0.014 0.000 0.984 113 D CA 1.576 55.572 54.000 -0.008 0.000 0.834 113 D CB -0.510 40.283 40.800 -0.010 0.000 0.955 113 D HN 0.325 nan 8.370 nan 0.000 0.465 114 A N 0.670 123.477 122.820 -0.023 0.000 1.933 114 A HA -0.192 4.128 4.320 0.000 0.000 0.218 114 A C 2.157 179.727 177.584 -0.023 0.000 1.175 114 A CA 1.679 53.697 52.037 -0.031 0.000 0.628 114 A CB -0.449 18.528 19.000 -0.038 0.000 0.814 114 A HN 0.181 nan 8.150 nan 0.000 0.444 115 R N -0.248 120.242 120.500 -0.016 0.000 2.057 115 R HA 0.009 4.349 4.340 0.000 0.000 0.229 115 R C 1.949 178.248 176.300 -0.001 0.000 1.136 115 R CA 1.425 57.520 56.100 -0.010 0.000 0.952 115 R CB -0.468 29.827 30.300 -0.008 0.000 0.848 115 R HN 0.451 nan 8.270 nan 0.000 0.430 116 L N 1.064 122.288 121.223 0.002 0.000 2.079 116 L HA -0.206 4.135 4.340 0.000 0.000 0.210 116 L C 2.545 179.427 176.870 0.019 0.000 1.081 116 L CA 0.725 55.571 54.840 0.010 0.000 0.752 116 L CB -0.546 41.518 42.059 0.009 0.000 0.896 116 L HN 0.300 nan 8.230 nan 0.000 0.433 117 L N -0.303 120.929 121.223 0.014 0.000 1.970 117 L HA -0.214 4.126 4.340 0.000 0.000 0.212 117 L C 2.513 179.406 176.870 0.038 0.000 1.071 117 L CA 2.285 57.140 54.840 0.024 0.000 0.751 117 L CB -0.916 41.145 42.059 0.004 0.000 0.889 117 L HN 0.141 nan 8.230 nan 0.000 0.432 118 T N -0.614 113.945 114.554 0.008 0.000 2.721 118 T HA -0.334 4.016 4.350 0.000 0.000 0.268 118 T C 1.764 176.504 174.700 0.067 0.000 1.038 118 T CA 1.962 64.066 62.100 0.006 0.000 1.145 118 T CB -0.306 68.550 68.868 -0.020 0.000 0.858 118 T HN 0.525 nan 8.240 nan 0.000 0.459 119 Q N 0.649 120.478 119.800 0.049 0.000 2.016 119 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 119 Q C 2.559 178.599 176.000 0.066 0.000 0.978 119 Q CA 1.232 57.066 55.803 0.050 0.000 0.833 119 Q CB -0.109 28.646 28.738 0.027 0.000 0.895 119 Q HN 0.429 nan 8.270 nan 0.000 0.427 120 R N -0.277 120.263 120.500 0.066 0.000 2.112 120 R HA -0.252 4.088 4.340 0.000 0.000 0.242 120 R C 2.521 178.870 176.300 0.081 0.000 1.137 120 R CA 1.974 58.113 56.100 0.065 0.000 0.944 120 R CB -0.646 29.693 30.300 0.064 0.000 0.857 120 R HN 0.499 nan 8.270 nan 0.000 0.435 121 H N 0.467 119.541 119.070 0.007 0.000 2.422 121 H HA -0.133 4.423 4.556 0.000 0.000 0.298 121 H C 2.064 177.394 175.328 0.003 0.000 1.098 121 H CA 1.972 58.023 56.048 0.004 0.000 1.315 121 H CB -0.011 29.752 29.762 0.002 0.000 1.382 121 H HN 0.239 nan 8.280 nan 0.000 0.523 122 R N 0.191 120.778 120.500 0.145 0.000 2.057 122 R HA -0.063 4.277 4.340 0.000 0.000 0.229 122 R C 2.447 178.747 176.300 0.001 0.000 1.136 122 R CA 1.375 57.523 56.100 0.081 0.000 0.952 122 R CB -0.024 30.329 30.300 0.088 0.000 0.848 122 R HN 0.179 nan 8.270 nan 0.000 0.430 123 V N 0.555 120.475 119.914 0.010 0.000 2.379 123 V HA 0.018 4.138 4.120 0.000 0.000 0.245 123 V C 1.610 177.700 176.094 -0.007 0.000 1.044 123 V CA 1.237 63.538 62.300 0.002 0.000 1.036 123 V CB -1.142 30.689 31.823 0.013 0.000 0.664 123 V HN 0.785 nan 8.190 nan 0.000 0.453 124 G N 1.360 110.151 108.800 -0.015 0.000 2.598 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 124 G C -0.151 174.766 174.900 0.028 0.000 1.289 124 G CA 0.610 45.696 45.100 -0.024 0.000 0.926 124 G HN 0.902 nan 8.290 nan 0.000 0.567 125 K N -1.087 119.318 120.400 0.010 0.000 2.571 125 K HA 0.707 5.027 4.320 0.000 0.000 0.289 125 K C -2.994 173.521 176.600 -0.142 0.000 1.028 125 K CA -1.295 55.010 56.287 0.031 0.000 0.895 125 K CB 1.616 34.194 32.500 0.131 0.000 1.534 125 K HN 0.655 nan 8.250 nan 0.000 0.421 126 P HA 0.159 nan 4.420 nan 0.000 0.278 126 P C -0.069 176.898 177.300 -0.554 0.000 1.266 126 P CA -0.412 62.336 63.100 -0.587 0.000 0.807 126 P CB 0.953 32.092 31.700 -0.934 0.000 1.094 127 Q N -0.426 119.164 119.800 -0.350 0.000 2.124 127 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 127 Q C 0.010 175.976 176.000 -0.056 0.000 0.977 127 Q CA 0.725 56.436 55.803 -0.154 0.000 0.850 127 Q CB -0.470 28.223 28.738 -0.075 0.000 0.901 127 Q HN 0.444 nan 8.270 nan 0.000 0.429 128 F N 1.065 120.933 119.950 -0.137 0.000 3.039 128 F HA -0.219 4.308 4.527 0.000 0.000 0.287 128 F C -0.270 175.603 175.800 0.122 0.000 0.956 128 F CA -0.423 57.459 58.000 -0.196 0.000 0.971 128 F CB -1.382 37.343 39.000 -0.458 0.000 0.943 128 F HN 0.156 nan 8.300 nan 0.000 0.766 129 N N 1.026 119.911 118.700 0.308 0.000 2.492 129 N HA 0.321 5.061 4.740 0.000 0.000 0.289 129 N C 0.332 176.052 175.510 0.349 0.000 1.133 129 N CA -0.787 52.385 53.050 0.202 0.000 0.961 129 N CB 0.977 39.374 38.487 -0.150 0.000 1.186 129 N HN 0.317 nan 8.380 nan 0.000 0.493 130 R N 0.897 121.488 120.500 0.151 0.000 2.697 130 R HA -0.103 4.237 4.340 0.000 0.000 0.265 130 R C 0.437 176.815 176.300 0.131 0.000 1.009 130 R CA 0.003 56.100 56.100 -0.006 0.000 1.099 130 R CB 0.439 30.684 30.300 -0.092 0.000 0.965 130 R HN 0.588 nan 8.270 nan 0.000 0.428 131 Q N 3.069 122.865 119.800 -0.008 0.000 2.330 131 Q HA -0.093 4.247 4.340 0.000 0.000 0.279 131 Q C -0.669 175.338 176.000 0.012 0.000 1.024 131 Q CA 0.117 55.952 55.803 0.054 0.000 0.900 131 Q CB 0.731 29.460 28.738 -0.015 0.000 1.221 131 Q HN 0.711 nan 8.270 nan 0.000 0.396 132 D N 0.934 121.310 120.400 -0.040 0.000 3.039 132 D HA -0.267 4.373 4.640 0.000 0.000 0.222 132 D C 0.926 177.025 176.300 -0.335 0.000 1.179 132 D CA 1.527 55.340 54.000 -0.311 0.000 0.880 132 D CB -1.293 39.383 40.800 -0.206 0.000 1.115 132 D HN 0.961 nan 8.370 nan 0.000 0.416 133 H N 0.149 119.148 119.070 -0.118 0.000 2.489 133 H HA -0.150 4.406 4.556 0.000 0.000 0.295 133 H C 1.620 176.921 175.328 -0.044 0.000 1.082 133 H CA 1.941 57.959 56.048 -0.051 0.000 1.295 133 H CB -0.488 29.294 29.762 0.033 0.000 1.380 133 H HN 0.614 nan 8.280 nan 0.000 0.548 134 H N -0.363 118.262 119.070 -0.741 0.000 2.539 134 H HA 0.292 4.848 4.556 0.000 0.000 0.267 134 H C 1.584 176.786 175.328 -0.209 0.000 0.982 134 H CA -0.102 55.644 56.048 -0.504 0.000 1.146 134 H CB 0.158 29.596 29.762 -0.540 0.000 1.382 134 H HN 0.234 nan 8.280 nan 0.000 0.577 135 K N -0.400 119.687 120.400 -0.522 0.000 2.334 135 K HA 0.130 4.450 4.320 0.000 0.000 0.195 135 K C -0.037 176.473 176.600 -0.150 0.000 1.045 135 K CA 0.216 56.328 56.287 -0.292 0.000 1.004 135 K CB 0.558 32.859 32.500 -0.333 0.000 0.837 135 K HN -0.043 nan 8.250 nan 0.000 0.510 136 K N 0.854 121.173 120.400 -0.135 0.000 2.471 136 K HA 0.207 4.527 4.320 0.000 0.000 0.252 136 K C -0.141 176.436 176.600 -0.038 0.000 0.938 136 K CA -0.224 56.020 56.287 -0.071 0.000 0.796 136 K CB 1.473 33.932 32.500 -0.068 0.000 1.161 136 K HN -0.251 nan 8.250 nan 0.000 0.425 137 K N 1.636 122.024 120.400 -0.019 0.000 2.209 137 K HA -0.137 4.183 4.320 0.000 0.000 0.204 137 K C 1.256 177.860 176.600 0.007 0.000 1.048 137 K CA 1.285 57.574 56.287 0.003 0.000 0.940 137 K CB 0.139 32.642 32.500 0.004 0.000 0.729 137 K HN 0.499 nan 8.250 nan 0.000 0.451 138 R N 0.119 120.617 120.500 -0.004 0.000 2.307 138 R HA 0.036 4.376 4.340 0.000 0.000 0.199 138 R C 0.096 176.395 176.300 -0.002 0.000 1.000 138 R CA 0.341 56.439 56.100 -0.004 0.000 1.023 138 R CB 0.013 30.306 30.300 -0.011 0.000 0.908 138 R HN -0.160 nan 8.270 nan 0.000 0.473 139 V N 3.201 123.116 119.914 0.003 0.000 2.333 139 V HA 0.130 4.250 4.120 0.000 0.000 0.274 139 V C 0.285 176.414 176.094 0.058 0.000 1.028 139 V CA -0.623 61.685 62.300 0.012 0.000 0.851 139 V CB 1.188 33.008 31.823 -0.005 0.000 1.000 139 V HN 0.443 nan 8.190 nan 0.000 0.456 140 S N 3.054 118.776 115.700 0.038 0.000 2.600 140 S HA 0.079 4.549 4.470 0.000 0.000 0.265 140 S C 1.327 175.943 174.600 0.027 0.000 1.325 140 S CA 0.325 58.550 58.200 0.040 0.000 1.002 140 S CB 1.195 64.402 63.200 0.012 0.000 0.921 140 S HN 0.681 nan 8.310 nan 0.000 0.554 141 T N 0.656 115.188 114.554 -0.036 0.000 2.995 141 T HA 0.017 4.367 4.350 0.000 0.000 0.269 141 T C 1.018 175.663 174.700 -0.091 0.000 1.091 141 T CA 0.929 62.902 62.100 -0.212 0.000 1.128 141 T CB -0.649 68.071 68.868 -0.248 0.000 0.891 141 T HN 0.742 nan 8.240 nan 0.000 0.492 142 S N 1.858 117.545 115.700 -0.023 0.000 2.575 142 S HA -0.026 4.444 4.470 0.000 0.000 0.295 142 S C -0.139 174.491 174.600 0.050 0.000 1.267 142 S CA -0.644 57.573 58.200 0.028 0.000 1.074 142 S CB -0.223 62.985 63.200 0.014 0.000 0.829 142 S HN 0.525 nan 8.310 nan 0.000 0.497 143 W N 7.525 128.806 121.300 -0.032 0.000 2.397 143 W HA 0.200 4.860 4.660 0.000 0.000 0.327 143 W C -0.377 176.129 176.519 -0.022 0.000 1.421 143 W CA -0.379 56.953 57.345 -0.021 0.000 1.288 143 W CB 0.272 29.715 29.460 -0.028 0.000 1.312 143 W HN 0.604 nan 8.180 nan 0.000 0.559 144 R N 5.232 125.169 120.500 -0.938 0.000 2.686 144 R HA 0.202 4.542 4.340 0.000 0.000 0.286 144 R C -0.487 175.156 176.300 -1.095 0.000 0.969 144 R CA -1.116 54.555 56.100 -0.714 0.000 0.898 144 R CB 2.165 32.237 30.300 -0.379 0.000 1.183 144 R HN 0.506 nan 8.270 nan 0.000 0.456 145 K N 4.338 124.408 120.400 -0.550 0.000 2.383 145 K HA 0.151 4.471 4.320 0.000 0.000 0.286 145 K C -1.893 174.560 176.600 -0.246 0.000 1.051 145 K CA -1.140 54.969 56.287 -0.295 0.000 0.974 145 K CB 0.530 33.035 32.500 0.008 0.000 0.968 145 K HN 0.218 nan 8.250 nan 0.000 0.475 146 P HA -0.005 nan 4.420 nan 0.000 0.265 146 P C -0.647 176.621 177.300 -0.053 0.000 1.222 146 P CA 0.068 63.093 63.100 -0.126 0.000 0.767 146 P CB 0.745 32.408 31.700 -0.062 0.000 0.801 147 R N 2.175 122.641 120.500 -0.057 0.000 2.307 147 R HA 0.125 4.465 4.340 0.000 0.000 0.200 147 R C 1.323 177.612 176.300 -0.019 0.000 0.893 147 R CA -0.040 56.042 56.100 -0.030 0.000 1.042 147 R CB -0.053 30.226 30.300 -0.036 0.000 1.059 147 R HN 0.506 nan 8.270 nan 0.000 0.530 148 G N 2.249 111.034 108.800 -0.024 0.000 2.225 148 G HA2 -0.115 3.845 3.960 0.000 0.000 0.245 148 G HA3 -0.115 3.845 3.960 0.000 0.000 0.245 148 G C 0.805 175.702 174.900 -0.004 0.000 1.249 148 G CA -0.224 44.867 45.100 -0.016 0.000 0.919 148 G HN 0.132 nan 8.290 nan 0.000 0.486 149 Q N 1.649 121.448 119.800 -0.002 0.000 2.308 149 Q HA -0.105 4.235 4.340 0.000 0.000 0.209 149 Q C 2.187 178.191 176.000 0.007 0.000 0.985 149 Q CA 1.138 56.944 55.803 0.003 0.000 0.881 149 Q CB -0.028 28.711 28.738 0.002 0.000 0.917 149 Q HN 0.754 nan 8.270 nan 0.000 0.443 150 L N -0.577 120.648 121.223 0.004 0.000 2.731 150 L HA 0.189 4.529 4.340 0.000 0.000 0.240 150 L C 0.878 177.754 176.870 0.010 0.000 1.120 150 L CA -0.351 54.493 54.840 0.007 0.000 0.913 150 L CB 0.386 42.447 42.059 0.003 0.000 1.213 150 L HN -0.157 nan 8.230 nan 0.000 0.515 151 S N 1.383 117.088 115.700 0.008 0.000 3.225 151 S HA -0.090 4.380 4.470 0.000 0.000 0.378 151 S C 1.516 176.132 174.600 0.027 0.000 1.190 151 S CA -0.193 58.014 58.200 0.011 0.000 1.104 151 S CB 0.196 63.400 63.200 0.006 0.000 0.795 151 S HN 0.157 nan 8.310 nan 0.000 0.517 152 K N 4.336 124.753 120.400 0.028 0.000 2.059 152 K HA -0.217 4.103 4.320 0.000 0.000 0.212 152 K C 2.075 178.709 176.600 0.056 0.000 1.050 152 K CA 1.947 58.256 56.287 0.038 0.000 0.927 152 K CB -0.611 31.911 32.500 0.036 0.000 0.714 152 K HN 0.865 nan 8.250 nan 0.000 0.447 153 Q N 0.852 120.693 119.800 0.068 0.000 2.046 153 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 153 Q C 2.318 178.384 176.000 0.111 0.000 0.975 153 Q CA 1.287 57.151 55.803 0.103 0.000 0.836 153 Q CB -0.028 28.788 28.738 0.129 0.000 0.896 153 Q HN 0.239 nan 8.270 nan 0.000 0.428 154 R N 0.223 120.776 120.500 0.087 0.000 2.127 154 R HA -0.143 4.197 4.340 0.000 0.000 0.238 154 R C 1.813 178.160 176.300 0.077 0.000 1.134 154 R CA 1.535 57.687 56.100 0.086 0.000 0.975 154 R CB -0.031 30.300 30.300 0.052 0.000 0.865 154 R HN 0.220 nan 8.270 nan 0.000 0.447 155 R N -1.138 119.400 120.500 0.063 0.000 2.307 155 R HA 0.049 4.389 4.340 0.000 0.000 0.199 155 R C 1.191 177.527 176.300 0.060 0.000 1.000 155 R CA 0.604 56.736 56.100 0.054 0.000 1.023 155 R CB 0.323 30.648 30.300 0.041 0.000 0.908 155 R HN 0.583 nan 8.270 nan 0.000 0.473 156 G N 1.075 109.921 108.800 0.076 0.000 2.217 156 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 156 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 156 G C 0.345 175.285 174.900 0.067 0.000 0.990 156 G CA -0.299 44.848 45.100 0.079 0.000 0.627 156 G HN 0.239 nan 8.290 nan 0.000 0.522 157 I N 1.828 122.433 120.570 0.058 0.000 2.996 157 I HA -0.058 4.112 4.170 0.000 0.000 0.310 157 I C 1.271 177.419 176.117 0.051 0.000 1.225 157 I CA 0.760 62.089 61.300 0.048 0.000 1.442 157 I CB 0.457 38.482 38.000 0.043 0.000 1.334 157 I HN 0.214 nan 8.210 nan 0.000 0.550 158 K N 5.710 126.135 120.400 0.042 0.000 2.416 158 K HA 0.174 4.494 4.320 0.000 0.000 0.283 158 K C 0.991 177.611 176.600 0.034 0.000 1.037 158 K CA 0.900 57.210 56.287 0.039 0.000 0.995 158 K CB 0.327 32.845 32.500 0.030 0.000 0.938 158 K HN 0.916 nan 8.250 nan 0.000 0.475 159 G N 3.978 112.798 108.800 0.034 0.000 2.238 159 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 159 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 159 G C 0.622 175.546 174.900 0.040 0.000 0.996 159 G CA -0.205 44.912 45.100 0.028 0.000 0.632 159 G HN 0.595 nan 8.290 nan 0.000 0.503 160 K N 1.461 121.895 120.400 0.057 0.000 2.458 160 K HA 0.444 4.764 4.320 0.000 0.000 0.194 160 K C 1.183 177.845 176.600 0.103 0.000 1.024 160 K CA 0.958 57.292 56.287 0.079 0.000 1.108 160 K CB -0.110 32.437 32.500 0.078 0.000 0.846 160 K HN 1.782 nan 8.250 nan 0.000 0.518 161 G N 1.566 110.415 108.800 0.081 0.000 2.697 161 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 161 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 161 G C -1.210 173.745 174.900 0.092 0.000 1.179 161 G CA -0.952 44.197 45.100 0.082 0.000 0.765 161 G HN 0.081 nan 8.290 nan 0.000 0.649 162 D N 0.677 121.072 120.400 -0.009 0.000 2.382 162 D HA 0.438 5.078 4.640 0.000 0.000 0.245 162 D C 0.628 177.000 176.300 0.120 0.000 1.120 162 D CA 0.721 54.719 54.000 -0.004 0.000 0.890 162 D CB 1.175 41.800 40.800 -0.292 0.000 1.201 162 D HN 0.313 nan 8.370 nan 0.000 0.433 163 T N 1.411 116.068 114.554 0.172 0.000 2.799 163 T HA 0.184 4.534 4.350 0.000 0.000 0.286 163 T C 0.296 174.921 174.700 -0.124 0.000 0.973 163 T CA -0.625 61.555 62.100 0.133 0.000 1.035 163 T CB 1.092 70.096 68.868 0.227 0.000 0.932 163 T HN 0.016 nan 8.240 nan 0.000 0.469 164 V N 5.402 124.913 119.914 -0.673 0.000 2.506 164 V HA 0.040 4.160 4.120 0.000 0.000 0.296 164 V C 0.606 176.504 176.094 -0.326 0.000 1.004 164 V CA 0.826 62.550 62.300 -0.960 0.000 1.150 164 V CB -0.446 30.676 31.823 -1.169 0.000 0.911 164 V HN 0.825 nan 8.190 nan 0.000 0.476 165 E N 2.689 122.801 120.200 -0.147 0.000 2.340 165 E HA 0.589 4.939 4.350 0.000 0.000 0.273 165 E C 0.691 177.351 176.600 0.100 0.000 0.891 165 E CA -0.353 56.096 56.400 0.081 0.000 0.757 165 E CB 1.982 31.834 29.700 0.253 0.000 1.231 165 E HN 0.559 nan 8.360 nan 0.000 0.439 166 A N 1.996 124.842 122.820 0.044 0.000 2.076 166 A HA -0.123 4.197 4.320 0.000 0.000 0.220 166 A C 1.864 179.477 177.584 0.048 0.000 1.160 166 A CA 1.872 53.926 52.037 0.029 0.000 0.653 166 A CB -0.768 18.238 19.000 0.010 0.000 0.801 166 A HN 0.730 nan 8.150 nan 0.000 0.455 167 G N -1.834 106.995 108.800 0.047 0.000 2.498 167 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 167 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 167 G C 1.023 175.844 174.900 -0.130 0.000 1.119 167 G CA 0.789 45.852 45.100 -0.062 0.000 0.766 167 G HN 0.500 nan 8.290 nan 0.000 0.552 168 F N 0.543 120.494 119.950 0.002 0.000 2.765 168 F HA 0.334 4.861 4.527 0.000 0.000 0.302 168 F C 1.544 177.352 175.800 0.014 0.000 1.111 168 F CA -0.440 57.583 58.000 0.038 0.000 1.359 168 F CB 0.216 39.287 39.000 0.119 0.000 1.097 168 F HN -0.185 nan 8.300 nan 0.000 0.577 169 R N 1.240 121.817 120.500 0.128 0.000 2.758 169 R HA 0.024 4.364 4.340 0.000 0.000 0.263 169 R C 0.688 177.023 176.300 0.059 0.000 1.010 169 R CA 0.220 56.362 56.100 0.069 0.000 1.114 169 R CB 0.144 30.462 30.300 0.030 0.000 0.985 169 R HN 0.197 nan 8.270 nan 0.000 0.439 170 S N 1.730 117.459 115.700 0.049 0.000 2.652 170 S HA 0.437 4.907 4.470 0.000 0.000 0.270 170 S C -2.426 172.190 174.600 0.027 0.000 1.243 170 S CA -1.527 56.698 58.200 0.042 0.000 0.999 170 S CB 1.167 64.394 63.200 0.044 0.000 0.973 170 S HN 0.269 nan 8.310 nan 0.000 0.544 171 P HA 0.134 nan 4.420 nan 0.000 0.258 171 P C 0.808 178.119 177.300 0.018 0.000 1.187 171 P CA 0.185 63.295 63.100 0.017 0.000 0.767 171 P CB -0.013 31.697 31.700 0.017 0.000 0.770 172 T N 3.289 117.851 114.554 0.014 0.000 2.624 172 T HA -0.336 4.014 4.350 0.000 0.000 0.266 172 T C 1.779 176.489 174.700 0.017 0.000 1.050 172 T CA 2.338 64.447 62.100 0.014 0.000 1.163 172 T CB -0.661 68.213 68.868 0.010 0.000 0.861 172 T HN 0.500 nan 8.240 nan 0.000 0.443 173 A N 0.257 123.086 122.820 0.015 0.000 2.032 173 A HA -0.076 4.244 4.320 0.000 0.000 0.221 173 A C 2.331 179.927 177.584 0.020 0.000 1.165 173 A CA 2.089 54.135 52.037 0.015 0.000 0.645 173 A CB -0.512 18.494 19.000 0.010 0.000 0.807 173 A HN 0.544 nan 8.150 nan 0.000 0.453 174 V N -3.374 116.554 119.914 0.024 0.000 3.562 174 V HA 0.229 4.349 4.120 0.000 0.000 0.270 174 V C 0.967 177.084 176.094 0.039 0.000 1.418 174 V CA 0.037 62.356 62.300 0.032 0.000 1.033 174 V CB -0.785 31.057 31.823 0.032 0.000 0.820 174 V HN 0.470 nan 8.190 nan 0.000 0.441 175 R N 2.015 122.535 120.500 0.034 0.000 2.526 175 R HA 0.208 4.548 4.340 0.000 0.000 0.319 175 R C 1.323 177.646 176.300 0.039 0.000 0.888 175 R CA 1.497 57.617 56.100 0.034 0.000 1.127 175 R CB -0.511 29.806 30.300 0.027 0.000 0.888 175 R HN 0.804 nan 8.270 nan 0.000 0.410 176 G N 3.177 112.003 108.800 0.043 0.000 2.195 176 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 176 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 176 G C -0.089 174.853 174.900 0.071 0.000 0.990 176 G CA -0.025 45.104 45.100 0.049 0.000 0.639 176 G HN 0.569 nan 8.290 nan 0.000 0.514 177 K N 1.071 121.518 120.400 0.078 0.000 2.326 177 K HA 0.276 4.596 4.320 0.000 0.000 0.275 177 K C 0.511 177.199 176.600 0.147 0.000 1.018 177 K CA -0.663 55.694 56.287 0.116 0.000 0.962 177 K CB 0.460 33.019 32.500 0.098 0.000 0.953 177 K HN 0.378 nan 8.250 nan 0.000 0.475 178 H N 5.148 124.272 119.070 0.089 0.000 2.897 178 H HA 0.007 4.563 4.556 0.000 0.000 0.347 178 H C -1.652 173.728 175.328 0.087 0.000 1.068 178 H CA -1.456 54.649 56.048 0.095 0.000 1.426 178 H CB 1.101 30.942 29.762 0.133 0.000 1.410 178 H HN 0.432 nan 8.280 nan 0.000 0.597 179 P HA -0.255 nan 4.420 nan 0.000 0.218 179 P C 1.380 178.807 177.300 0.213 0.000 1.152 179 P CA 2.273 65.413 63.100 0.066 0.000 0.857 179 P CB -0.058 31.615 31.700 -0.044 0.000 0.787 180 S N -1.636 114.386 115.700 0.537 0.000 2.500 180 S HA 0.069 4.539 4.470 0.000 0.000 0.239 180 S C 1.784 176.396 174.600 0.021 0.000 0.989 180 S CA 1.173 59.523 58.200 0.249 0.000 0.951 180 S CB -1.362 61.969 63.200 0.218 0.000 0.759 180 S HN 0.394 nan 8.310 nan 0.000 0.523 181 G N -0.239 108.617 108.800 0.094 0.000 2.194 181 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 181 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 181 G C 0.021 174.908 174.900 -0.022 0.000 0.987 181 G CA -0.079 45.008 45.100 -0.021 0.000 0.635 181 G HN 0.524 nan 8.290 nan 0.000 0.520 182 F N 1.353 121.321 119.950 0.030 0.000 2.406 182 F HA 0.498 5.025 4.527 0.000 0.000 0.327 182 F C 0.932 176.748 175.800 0.026 0.000 1.153 182 F CA -0.317 57.675 58.000 -0.014 0.000 1.218 182 F CB 0.653 39.586 39.000 -0.111 0.000 1.215 182 F HN -0.099 nan 8.300 nan 0.000 0.570 183 E N 2.025 122.393 120.200 0.280 0.000 2.156 183 E HA 0.171 4.521 4.350 0.000 0.000 0.279 183 E C -0.735 175.922 176.600 0.095 0.000 0.965 183 E CA -0.412 56.079 56.400 0.152 0.000 0.789 183 E CB 1.428 31.194 29.700 0.109 0.000 1.098 183 E HN 0.570 nan 8.360 nan 0.000 0.397 184 E N 1.156 121.403 120.200 0.078 0.000 2.343 184 E HA 0.315 4.665 4.350 0.000 0.000 0.269 184 E C -0.569 176.034 176.600 0.004 0.000 1.047 184 E CA -0.454 55.961 56.400 0.025 0.000 0.874 184 E CB 1.590 31.322 29.700 0.054 0.000 1.033 184 E HN 0.089 nan 8.360 nan 0.000 0.409 185 V N 3.086 122.982 119.914 -0.030 0.000 2.482 185 V HA 0.222 4.342 4.120 0.000 0.000 0.295 185 V C -0.184 175.882 176.094 -0.048 0.000 1.026 185 V CA -0.814 61.469 62.300 -0.028 0.000 0.856 185 V CB 1.520 33.322 31.823 -0.035 0.000 1.001 185 V HN 0.559 nan 8.190 nan 0.000 0.424 186 R N 3.248 123.724 120.500 -0.040 0.000 2.370 186 R HA 0.482 4.822 4.340 0.000 0.000 0.309 186 R C -0.814 175.401 176.300 -0.141 0.000 1.059 186 R CA 0.207 56.249 56.100 -0.097 0.000 0.981 186 R CB 1.026 31.293 30.300 -0.056 0.000 0.972 186 R HN 0.548 nan 8.270 nan 0.000 0.437 187 V N 5.567 125.346 119.914 -0.225 0.000 2.555 187 V HA 0.328 4.448 4.120 0.000 0.000 0.302 187 V C -0.195 175.706 176.094 -0.321 0.000 1.038 187 V CA -0.306 61.885 62.300 -0.181 0.000 0.887 187 V CB 1.758 33.523 31.823 -0.097 0.000 0.991 187 V HN 0.987 nan 8.190 nan 0.000 0.434 188 H N 5.492 124.558 119.070 -0.007 0.000 2.885 188 H HA 0.282 4.838 4.556 0.000 0.000 0.260 188 H C 0.446 175.771 175.328 -0.005 0.000 0.985 188 H CA 0.627 56.673 56.048 -0.004 0.000 1.210 188 H CB 0.811 30.572 29.762 -0.002 0.000 1.466 188 H HN 0.843 nan 8.280 nan 0.000 0.493 189 N N -1.091 117.664 118.700 0.093 0.000 3.439 189 N HA 0.088 4.828 4.740 0.000 0.000 0.313 189 N C 0.274 175.797 175.510 0.022 0.000 1.598 189 N CA -0.529 52.551 53.050 0.050 0.000 0.830 189 N CB 1.641 40.159 38.487 0.052 0.000 1.849 189 N HN -0.270 nan 8.380 nan 0.000 0.598 190 V N 0.228 120.150 119.914 0.013 0.000 2.719 190 V HA -0.115 4.005 4.120 0.000 0.000 0.252 190 V C 1.390 177.486 176.094 0.003 0.000 1.065 190 V CA 1.407 63.708 62.300 0.003 0.000 1.086 190 V CB -0.737 31.087 31.823 0.000 0.000 0.700 190 V HN 0.616 nan 8.190 nan 0.000 0.467 191 D N 0.207 120.614 120.400 0.011 0.000 2.183 191 D HA -0.137 4.503 4.640 0.000 0.000 0.203 191 D C 1.800 178.107 176.300 0.012 0.000 0.969 191 D CA 1.050 55.056 54.000 0.010 0.000 0.842 191 D CB -0.142 40.665 40.800 0.012 0.000 0.957 191 D HN 0.397 nan 8.370 nan 0.000 0.484 192 D N 0.655 121.068 120.400 0.021 0.000 2.228 192 D HA -0.118 4.522 4.640 0.000 0.000 0.203 192 D C 2.145 178.446 176.300 0.002 0.000 0.988 192 D CA 0.310 54.323 54.000 0.023 0.000 0.864 192 D CB -0.061 40.764 40.800 0.041 0.000 0.928 192 D HN 0.306 nan 8.370 nan 0.000 0.469 193 L N 0.503 121.721 121.223 -0.008 0.000 2.456 193 L HA -0.034 4.306 4.340 0.000 0.000 0.224 193 L C 1.179 178.040 176.870 -0.016 0.000 1.148 193 L CA 0.311 55.139 54.840 -0.020 0.000 0.825 193 L CB -0.201 41.843 42.059 -0.025 0.000 0.937 193 L HN -0.087 nan 8.230 nan 0.000 0.450 194 E N 0.267 120.463 120.200 -0.007 0.000 2.265 194 E HA 0.219 4.569 4.350 0.000 0.000 0.272 194 E C 0.892 177.490 176.600 -0.003 0.000 1.067 194 E CA 0.629 57.026 56.400 -0.005 0.000 0.900 194 E CB 0.356 30.055 29.700 -0.001 0.000 1.017 194 E HN 0.296 nan 8.360 nan 0.000 0.431 195 G N 2.816 111.613 108.800 -0.004 0.000 2.179 195 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 195 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 195 G C 0.176 175.074 174.900 -0.003 0.000 0.990 195 G CA -0.042 45.057 45.100 -0.001 0.000 0.646 195 G HN 0.512 nan 8.290 nan 0.000 0.517 196 V N 1.935 121.842 119.914 -0.011 0.000 2.572 196 V HA 0.380 4.500 4.120 0.000 0.000 0.291 196 V C 0.311 176.397 176.094 -0.014 0.000 1.039 196 V CA -0.037 62.252 62.300 -0.019 0.000 1.055 196 V CB 1.695 33.495 31.823 -0.039 0.000 0.969 196 V HN 0.346 nan 8.190 nan 0.000 0.482 197 D N 4.043 124.442 120.400 -0.002 0.000 2.396 197 D HA 0.225 4.865 4.640 0.000 0.000 0.225 197 D C 1.188 177.500 176.300 0.020 0.000 1.121 197 D CA 0.075 54.084 54.000 0.015 0.000 0.853 197 D CB 1.643 42.463 40.800 0.033 0.000 1.043 197 D HN 0.634 nan 8.370 nan 0.000 0.500 198 G N 3.357 112.162 108.800 0.009 0.000 2.535 198 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 198 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 198 G C 0.969 175.945 174.900 0.125 0.000 1.122 198 G CA 0.359 45.462 45.100 0.006 0.000 0.769 198 G HN 0.488 nan 8.290 nan 0.000 0.549 199 D N -0.214 120.271 120.400 0.141 0.000 2.262 199 D HA -0.007 4.633 4.640 0.000 0.000 0.212 199 D C 2.401 178.852 176.300 0.252 0.000 0.964 199 D CA 1.106 55.214 54.000 0.180 0.000 0.875 199 D CB -0.085 40.764 40.800 0.082 0.000 0.996 199 D HN 0.235 nan 8.370 nan 0.000 0.497 200 T N 1.014 115.695 114.554 0.211 0.000 2.904 200 T HA 0.044 4.394 4.350 0.000 0.000 0.243 200 T C 0.819 175.739 174.700 0.367 0.000 1.024 200 T CA 0.412 62.636 62.100 0.206 0.000 1.158 200 T CB 0.232 69.165 68.868 0.108 0.000 0.867 200 T HN 0.123 nan 8.240 nan 0.000 0.429 201 E N 0.748 121.066 120.200 0.196 0.000 2.212 201 E HA 0.697 5.047 4.350 0.000 0.000 0.270 201 E C -0.888 175.506 176.600 -0.343 0.000 0.956 201 E CA -0.909 55.518 56.400 0.044 0.000 0.825 201 E CB 1.813 31.512 29.700 -0.002 0.000 1.167 201 E HN 0.333 nan 8.360 nan 0.000 0.400 202 A N 1.541 124.049 122.820 -0.521 0.000 2.350 202 A HA 0.650 4.970 4.320 0.000 0.000 0.318 202 A C -0.994 176.392 177.584 -0.330 0.000 1.132 202 A CA -0.704 50.896 52.037 -0.729 0.000 0.811 202 A CB 1.731 20.127 19.000 -1.008 0.000 1.313 202 A HN 0.376 nan 8.150 nan 0.000 0.454 203 V N 0.463 120.214 119.914 -0.270 0.000 2.715 203 V HA 0.714 4.834 4.120 0.000 0.000 0.310 203 V C -0.233 175.784 176.094 -0.128 0.000 1.054 203 V CA -0.725 61.478 62.300 -0.162 0.000 0.928 203 V CB 1.754 33.496 31.823 -0.135 0.000 1.007 203 V HN 0.923 nan 8.190 nan 0.000 0.437 204 R N 5.716 126.158 120.500 -0.097 0.000 2.412 204 R HA 0.511 4.851 4.340 0.000 0.000 0.304 204 R C -0.989 175.252 176.300 -0.099 0.000 1.066 204 R CA -0.573 55.483 56.100 -0.073 0.000 0.923 204 R CB 0.856 31.133 30.300 -0.040 0.000 1.156 204 R HN 0.729 nan 8.270 nan 0.000 0.513 205 I N 4.334 124.851 120.570 -0.088 0.000 2.581 205 I HA 0.075 4.245 4.170 0.000 0.000 0.285 205 I C 1.005 177.052 176.117 -0.116 0.000 1.129 205 I CA -0.020 61.216 61.300 -0.107 0.000 1.397 205 I CB 0.851 38.813 38.000 -0.063 0.000 1.399 205 I HN 0.697 nan 8.210 nan 0.000 0.537 206 A N 5.162 127.854 122.820 -0.214 0.000 2.587 206 A HA 0.013 4.333 4.320 0.000 0.000 0.233 206 A C 1.572 179.128 177.584 -0.046 0.000 1.049 206 A CA 0.497 52.437 52.037 -0.162 0.000 0.754 206 A CB 0.168 19.012 19.000 -0.261 0.000 0.977 206 A HN 0.945 nan 8.150 nan 0.000 0.509 207 S N 2.289 117.983 115.700 -0.010 0.000 2.382 207 S HA -0.211 4.259 4.470 0.000 0.000 0.228 207 S C 1.625 176.239 174.600 0.023 0.000 1.027 207 S CA 1.529 59.735 58.200 0.009 0.000 0.991 207 S CB -0.365 62.843 63.200 0.015 0.000 0.823 207 S HN 0.763 nan 8.310 nan 0.000 0.469 208 K N 0.948 121.373 120.400 0.041 0.000 2.113 208 K HA 0.001 4.321 4.320 0.000 0.000 0.208 208 K C 0.285 176.911 176.600 0.044 0.000 1.047 208 K CA 0.858 57.174 56.287 0.048 0.000 0.928 208 K CB -0.694 31.847 32.500 0.069 0.000 0.716 208 K HN 0.267 nan 8.250 nan 0.000 0.446 209 V N 1.979 121.922 119.914 0.048 0.000 2.584 209 V HA -0.060 4.060 4.120 0.000 0.000 0.303 209 V C 1.056 177.164 176.094 0.024 0.000 1.035 209 V CA 0.234 62.557 62.300 0.038 0.000 1.172 209 V CB 0.423 32.261 31.823 0.025 0.000 0.896 209 V HN 0.324 nan 8.190 nan 0.000 0.486 210 G N 3.225 112.038 108.800 0.022 0.000 2.562 210 G HA2 0.452 4.412 3.960 0.000 0.000 0.275 210 G HA3 0.452 4.412 3.960 0.000 0.000 0.275 210 G C 1.056 175.964 174.900 0.013 0.000 1.196 210 G CA -0.058 45.052 45.100 0.017 0.000 0.908 210 G HN 1.021 nan 8.290 nan 0.000 0.524 211 A N 0.310 123.138 122.820 0.013 0.000 1.892 211 A HA -0.167 4.153 4.320 0.000 0.000 0.218 211 A C 2.353 179.942 177.584 0.008 0.000 1.188 211 A CA 2.140 54.184 52.037 0.012 0.000 0.631 211 A CB -0.572 18.436 19.000 0.013 0.000 0.822 211 A HN 0.717 nan 8.150 nan 0.000 0.447 212 R N -0.267 120.238 120.500 0.008 0.000 2.082 212 R HA -0.205 4.135 4.340 0.000 0.000 0.234 212 R C 2.323 178.626 176.300 0.005 0.000 1.136 212 R CA 2.183 58.287 56.100 0.006 0.000 0.935 212 R CB -0.349 29.955 30.300 0.007 0.000 0.842 212 R HN 0.533 nan 8.270 nan 0.000 0.430 213 K N 0.082 120.486 120.400 0.007 0.000 2.097 213 K HA -0.121 4.199 4.320 0.000 0.000 0.205 213 K C 2.299 178.900 176.600 0.002 0.000 1.050 213 K CA 1.205 57.496 56.287 0.007 0.000 0.938 213 K CB 0.020 32.528 32.500 0.013 0.000 0.718 213 K HN 0.169 nan 8.250 nan 0.000 0.442 214 R N 0.626 121.127 120.500 0.002 0.000 2.096 214 R HA -0.205 4.136 4.340 0.000 0.000 0.240 214 R C 2.339 178.634 176.300 -0.009 0.000 1.139 214 R CA 2.045 58.143 56.100 -0.004 0.000 0.952 214 R CB -0.268 30.032 30.300 0.000 0.000 0.854 214 R HN 0.399 nan 8.270 nan 0.000 0.436 215 E N 0.749 120.945 120.200 -0.006 0.000 2.058 215 E HA -0.251 4.099 4.350 0.000 0.000 0.194 215 E C 2.007 178.600 176.600 -0.012 0.000 0.997 215 E CA 1.411 57.805 56.400 -0.009 0.000 0.801 215 E CB 0.081 29.778 29.700 -0.005 0.000 0.746 215 E HN 0.275 nan 8.360 nan 0.000 0.450 216 R N 0.126 120.621 120.500 -0.009 0.000 2.073 216 R HA -0.093 4.247 4.340 0.000 0.000 0.234 216 R C 2.589 178.881 176.300 -0.014 0.000 1.134 216 R CA 1.607 57.701 56.100 -0.009 0.000 0.952 216 R CB -0.350 29.947 30.300 -0.005 0.000 0.850 216 R HN 0.295 nan 8.270 nan 0.000 0.433 217 I N 0.966 121.527 120.570 -0.014 0.000 2.099 217 I HA -0.301 3.869 4.170 0.000 0.000 0.239 217 I C 2.227 178.326 176.117 -0.030 0.000 1.066 217 I CA 1.561 62.849 61.300 -0.021 0.000 1.324 217 I CB -0.396 37.591 38.000 -0.021 0.000 1.037 217 I HN 0.250 nan 8.210 nan 0.000 0.401 218 E N 0.581 120.762 120.200 -0.032 0.000 2.097 218 E HA -0.304 4.046 4.350 0.000 0.000 0.196 218 E C 2.013 178.589 176.600 -0.041 0.000 1.000 218 E CA 1.961 58.337 56.400 -0.041 0.000 0.804 218 E CB -0.133 29.543 29.700 -0.040 0.000 0.740 218 E HN 0.669 nan 8.360 nan 0.000 0.454 219 E N 0.527 120.708 120.200 -0.032 0.000 2.112 219 E HA -0.180 4.170 4.350 0.000 0.000 0.190 219 E C 1.935 178.518 176.600 -0.028 0.000 0.979 219 E CA 0.993 57.376 56.400 -0.029 0.000 0.814 219 E CB -0.046 29.640 29.700 -0.023 0.000 0.762 219 E HN 0.051 nan 8.360 nan 0.000 0.460 220 E N 1.316 121.501 120.200 -0.026 0.000 2.072 220 E HA -0.063 4.287 4.350 0.000 0.000 0.190 220 E C 2.036 178.618 176.600 -0.030 0.000 0.982 220 E CA 1.506 57.892 56.400 -0.023 0.000 0.803 220 E CB -0.335 29.353 29.700 -0.019 0.000 0.755 220 E HN 0.371 nan 8.360 nan 0.000 0.453 221 A N 0.719 123.516 122.820 -0.038 0.000 1.978 221 A HA -0.270 4.050 4.320 0.000 0.000 0.220 221 A C 2.147 179.700 177.584 -0.051 0.000 1.170 221 A CA 1.946 53.954 52.037 -0.049 0.000 0.636 221 A CB -0.689 18.273 19.000 -0.063 0.000 0.810 221 A HN 0.461 nan 8.150 nan 0.000 0.448 222 E N -0.312 119.860 120.200 -0.047 0.000 2.072 222 E HA -0.196 4.154 4.350 0.000 0.000 0.190 222 E C 1.234 177.815 176.600 -0.032 0.000 0.982 222 E CA 1.143 57.517 56.400 -0.043 0.000 0.803 222 E CB -0.190 29.484 29.700 -0.043 0.000 0.755 222 E HN 0.519 nan 8.360 nan 0.000 0.453 223 D N 0.263 120.647 120.400 -0.027 0.000 2.218 223 D HA -0.107 4.533 4.640 0.000 0.000 0.204 223 D C 1.163 177.452 176.300 -0.019 0.000 0.976 223 D CA 1.176 55.164 54.000 -0.020 0.000 0.853 223 D CB 0.060 40.849 40.800 -0.017 0.000 0.939 223 D HN 0.286 nan 8.370 nan 0.000 0.481 224 A N 0.022 122.828 122.820 -0.023 0.000 2.359 224 A HA 0.409 4.729 4.320 0.000 0.000 0.240 224 A C 1.473 179.043 177.584 -0.023 0.000 1.306 224 A CA 0.621 52.645 52.037 -0.021 0.000 0.898 224 A CB -0.423 18.563 19.000 -0.024 0.000 0.956 224 A HN 0.168 nan 8.150 nan 0.000 0.497 225 G N -0.089 108.697 108.800 -0.023 0.000 2.305 225 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 225 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 225 G C -0.058 174.823 174.900 -0.033 0.000 1.036 225 G CA 0.720 45.809 45.100 -0.018 0.000 0.887 225 G HN 0.605 nan 8.290 nan 0.000 0.505 226 I N -0.036 120.498 120.570 -0.061 0.000 2.382 226 I HA 0.328 4.498 4.170 0.000 0.000 0.285 226 I C 0.831 176.860 176.117 -0.147 0.000 1.007 226 I CA -1.026 60.207 61.300 -0.112 0.000 1.142 226 I CB 1.391 39.324 38.000 -0.112 0.000 1.289 226 I HN 0.232 nan 8.210 nan 0.000 0.453 227 R N 5.170 125.544 120.500 -0.210 0.000 2.734 227 R HA 0.364 4.704 4.340 0.000 0.000 0.266 227 R C -1.198 174.961 176.300 -0.235 0.000 1.044 227 R CA -0.098 55.877 56.100 -0.208 0.000 1.128 227 R CB 0.896 31.053 30.300 -0.239 0.000 1.010 227 R HN 0.440 nan 8.270 nan 0.000 0.461 228 V N 6.680 126.495 119.914 -0.164 0.000 2.378 228 V HA 0.120 4.240 4.120 0.000 0.000 0.288 228 V C 1.196 177.225 176.094 -0.109 0.000 1.016 228 V CA -0.529 61.689 62.300 -0.136 0.000 0.840 228 V CB 1.624 33.389 31.823 -0.096 0.000 0.994 228 V HN 0.843 nan 8.190 nan 0.000 0.431 229 L N 3.463 124.619 121.223 -0.110 0.000 2.046 229 L HA -0.052 4.288 4.340 0.000 0.000 0.208 229 L C 1.304 178.190 176.870 0.026 0.000 1.077 229 L CA 1.173 55.986 54.840 -0.044 0.000 0.747 229 L CB -0.184 41.861 42.059 -0.024 0.000 0.896 229 L HN 0.852 nan 8.230 nan 0.000 0.432 230 N N 0.591 119.301 118.700 0.016 0.000 3.091 230 N HA 0.238 4.978 4.740 0.000 0.000 0.255 230 N C -2.720 172.815 175.510 0.042 0.000 1.204 230 N CA -1.320 51.760 53.050 0.050 0.000 0.990 230 N CB 0.271 38.778 38.487 0.034 0.000 1.260 230 N HN 0.125 nan 8.380 nan 0.000 0.502 231 P HA 0.160 nan 4.420 nan 0.000 0.276 231 P C -0.295 177.032 177.300 0.046 0.000 1.244 231 P CA -0.082 63.008 63.100 -0.017 0.000 0.801 231 P CB 1.082 32.702 31.700 -0.134 0.000 1.006 232 T N 2.233 116.782 114.554 -0.008 0.000 2.832 232 T HA 0.225 4.575 4.350 0.000 0.000 0.296 232 T C -0.476 174.222 174.700 -0.003 0.000 0.968 232 T CA 0.399 62.531 62.100 0.054 0.000 1.107 232 T CB -0.345 68.534 68.868 0.018 0.000 0.916 232 T HN 0.168 nan 8.240 nan 0.000 0.517 233 Y N 2.975 123.275 120.300 -0.000 0.000 2.404 233 Y HA 0.449 4.999 4.550 0.000 0.000 0.344 233 Y C 0.357 176.258 175.900 0.001 0.000 0.970 233 Y CA -0.617 57.483 58.100 0.001 0.000 1.180 233 Y CB 0.492 38.954 38.460 0.004 0.000 1.138 233 Y HN 0.320 nan 8.280 nan 0.000 0.510 234 V N 2.794 122.749 119.914 0.068 0.000 3.093 234 V HA 0.470 4.590 4.120 0.000 0.000 0.320 234 V C -0.574 175.550 176.094 0.051 0.000 1.093 234 V CA -1.279 61.051 62.300 0.050 0.000 1.016 234 V CB 1.984 33.815 31.823 0.013 0.000 1.096 234 V HN 0.498 nan 8.190 nan 0.000 0.452 235 E N 0.756 120.979 120.200 0.038 0.000 2.197 235 E HA 0.650 5.000 4.350 0.000 0.000 0.281 235 E C -0.737 175.874 176.600 0.019 0.000 0.995 235 E CA -0.352 56.068 56.400 0.034 0.000 0.808 235 E CB 1.546 31.264 29.700 0.030 0.000 1.093 235 E HN 0.388 nan 8.360 nan 0.000 0.394 236 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 0.010 0.000 1.235 236 V CB 0.000 31.825 31.823 0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556