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 1s72_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 1.277 121.492 120.200 0.025 0.000 2.392 96 E HA 0.717 5.067 4.350 0.000 0.000 0.269 96 E C -1.121 175.510 176.600 0.052 0.000 0.924 96 E CA -1.148 55.273 56.400 0.035 0.000 0.784 96 E CB 1.525 31.245 29.700 0.034 0.000 1.292 96 E HN 0.117 nan 8.360 nan 0.000 0.447 97 L N 1.848 123.118 121.223 0.078 0.000 2.367 97 L HA 0.233 4.573 4.340 0.000 0.000 0.275 97 L C -0.043 176.921 176.870 0.157 0.000 1.129 97 L CA -0.232 54.690 54.840 0.137 0.000 0.839 97 L CB 0.660 42.829 42.059 0.182 0.000 1.133 97 L HN 0.473 nan 8.230 nan 0.000 0.453 98 Q N 2.607 122.465 119.800 0.096 0.000 2.331 98 Q HA 0.533 4.873 4.340 0.000 0.000 0.272 98 Q C -0.776 175.072 176.000 -0.254 0.000 1.062 98 Q CA -0.636 55.153 55.803 -0.024 0.000 0.806 98 Q CB 2.580 31.299 28.738 -0.032 0.000 1.312 98 Q HN 0.716 nan 8.270 nan 0.000 0.431 99 A N 2.686 125.186 122.820 -0.532 0.000 2.340 99 A HA 0.532 4.852 4.320 0.000 0.000 0.268 99 A C 0.059 177.418 177.584 -0.374 0.000 1.100 99 A CA -0.323 51.208 52.037 -0.843 0.000 0.803 99 A CB 0.504 18.881 19.000 -1.037 0.000 1.043 99 A HN 0.634 nan 8.150 nan 0.000 0.488 100 R N 0.586 120.908 120.500 -0.296 0.000 2.560 100 R HA 0.534 4.874 4.340 0.000 0.000 0.270 100 R C 0.841 177.054 176.300 -0.145 0.000 1.074 100 R CA 0.843 56.844 56.100 -0.166 0.000 1.140 100 R CB 0.587 30.815 30.300 -0.119 0.000 1.073 100 R HN 1.586 nan 8.270 nan 0.000 0.527 101 G N 0.578 109.316 108.800 -0.103 0.000 2.828 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.463 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.463 101 G C -0.303 174.550 174.900 -0.079 0.000 1.394 101 G CA -0.870 44.176 45.100 -0.089 0.000 0.862 101 G HN 0.504 nan 8.290 nan 0.000 0.540 102 L N 1.390 122.573 121.223 -0.068 0.000 2.416 102 L HA 0.177 4.517 4.340 0.000 0.000 0.243 102 L C 2.196 179.042 176.870 -0.041 0.000 1.373 102 L CA 0.229 55.042 54.840 -0.045 0.000 1.227 102 L CB -0.773 41.266 42.059 -0.034 0.000 1.428 102 L HN 0.705 nan 8.230 nan 0.000 0.425 103 T N -0.334 114.192 114.554 -0.046 0.000 2.759 103 T HA -0.137 4.213 4.350 0.000 0.000 0.269 103 T C 1.647 176.356 174.700 0.015 0.000 1.042 103 T CA 1.418 63.500 62.100 -0.029 0.000 1.140 103 T CB 0.020 68.864 68.868 -0.040 0.000 0.864 103 T HN 0.477 nan 8.240 nan 0.000 0.455 104 E N 0.878 121.090 120.200 0.020 0.000 2.435 104 E HA 0.088 4.438 4.350 0.000 0.000 0.195 104 E C 0.874 177.514 176.600 0.067 0.000 1.029 104 E CA 0.067 56.491 56.400 0.040 0.000 0.865 104 E CB -0.013 29.702 29.700 0.025 0.000 0.833 104 E HN 0.472 nan 8.360 nan 0.000 0.510 105 K N 1.578 122.027 120.400 0.083 0.000 2.524 105 K HA 0.011 4.331 4.320 0.000 0.000 0.279 105 K C -0.432 176.322 176.600 0.256 0.000 0.993 105 K CA 0.658 57.032 56.287 0.146 0.000 1.030 105 K CB 0.485 33.075 32.500 0.150 0.000 0.891 105 K HN -0.199 nan 8.250 nan 0.000 0.488 106 T N 5.795 120.430 114.554 0.135 0.000 2.908 106 T HA 0.456 4.806 4.350 0.000 0.000 0.290 106 T C -2.517 171.993 174.700 -0.317 0.000 1.034 106 T CA -1.330 60.719 62.100 -0.086 0.000 1.010 106 T CB 1.805 70.620 68.868 -0.088 0.000 1.068 106 T HN 0.571 nan 8.240 nan 0.000 0.481 107 P HA 0.351 nan 4.420 nan 0.000 0.281 107 P C -1.474 175.637 177.300 -0.315 0.000 1.264 107 P CA -0.607 62.062 63.100 -0.719 0.000 0.824 107 P CB 0.901 31.880 31.700 -1.202 0.000 1.092 108 D N 1.852 122.150 120.400 -0.170 0.000 2.280 108 D HA 0.372 5.012 4.640 0.000 0.000 0.236 108 D C -0.577 175.669 176.300 -0.090 0.000 1.082 108 D CA -0.385 53.554 54.000 -0.103 0.000 0.834 108 D CB 1.121 41.889 40.800 -0.053 0.000 1.100 108 D HN 0.244 nan 8.370 nan 0.000 0.486 109 L N 1.284 122.457 121.223 -0.084 0.000 2.354 109 L HA 0.347 4.687 4.340 0.000 0.000 0.269 109 L C 0.948 177.793 176.870 -0.042 0.000 1.005 109 L CA -1.118 53.684 54.840 -0.062 0.000 0.819 109 L CB 1.997 44.013 42.059 -0.072 0.000 1.311 109 L HN 0.497 nan 8.230 nan 0.000 0.423 110 S N -0.737 114.945 115.700 -0.029 0.000 2.572 110 S HA 0.006 4.476 4.470 0.000 0.000 0.267 110 S C 0.565 175.151 174.600 -0.023 0.000 1.361 110 S CA -0.457 57.730 58.200 -0.021 0.000 1.009 110 S CB 0.694 63.886 63.200 -0.014 0.000 0.888 110 S HN 0.649 nan 8.310 nan 0.000 0.553 111 D N 0.711 121.100 120.400 -0.018 0.000 2.117 111 D HA -0.124 4.516 4.640 0.000 0.000 0.197 111 D C 1.793 178.083 176.300 -0.015 0.000 0.987 111 D CA 1.667 55.656 54.000 -0.018 0.000 0.829 111 D CB -0.285 40.507 40.800 -0.014 0.000 0.961 111 D HN 0.806 nan 8.370 nan 0.000 0.460 112 E N 1.141 121.334 120.200 -0.012 0.000 2.110 112 E HA -0.157 4.193 4.350 0.000 0.000 0.193 112 E C 1.379 177.973 176.600 -0.010 0.000 0.988 112 E CA 1.191 57.585 56.400 -0.009 0.000 0.804 112 E CB -0.004 29.692 29.700 -0.007 0.000 0.745 112 E HN 0.071 nan 8.360 nan 0.000 0.458 113 D N -0.415 119.978 120.400 -0.013 0.000 2.117 113 D HA -0.056 4.584 4.640 0.000 0.000 0.198 113 D C 1.714 178.004 176.300 -0.018 0.000 0.982 113 D CA 1.562 55.554 54.000 -0.013 0.000 0.828 113 D CB -0.446 40.344 40.800 -0.017 0.000 0.967 113 D HN 0.307 nan 8.370 nan 0.000 0.464 114 A N 0.552 123.357 122.820 -0.026 0.000 2.015 114 A HA -0.156 4.164 4.320 0.000 0.000 0.219 114 A C 2.125 179.697 177.584 -0.020 0.000 1.163 114 A CA 1.291 53.309 52.037 -0.031 0.000 0.646 114 A CB -0.406 18.570 19.000 -0.039 0.000 0.806 114 A HN 0.126 nan 8.150 nan 0.000 0.448 115 R N -0.283 120.209 120.500 -0.013 0.000 2.073 115 R HA 0.038 4.378 4.340 0.000 0.000 0.229 115 R C 1.760 178.061 176.300 0.001 0.000 1.120 115 R CA 1.227 57.323 56.100 -0.006 0.000 0.967 115 R CB -0.316 29.980 30.300 -0.006 0.000 0.862 115 R HN 0.494 nan 8.270 nan 0.000 0.436 116 L N 0.758 121.982 121.223 0.001 0.000 2.156 116 L HA -0.123 4.217 4.340 0.000 0.000 0.208 116 L C 2.400 179.279 176.870 0.016 0.000 1.095 116 L CA 0.386 55.231 54.840 0.008 0.000 0.770 116 L CB -0.317 41.745 42.059 0.005 0.000 0.914 116 L HN 0.263 nan 8.230 nan 0.000 0.439 117 L N -0.553 120.675 121.223 0.009 0.000 2.056 117 L HA -0.141 4.199 4.340 0.000 0.000 0.207 117 L C 2.408 179.298 176.870 0.033 0.000 1.078 117 L CA 1.858 56.707 54.840 0.016 0.000 0.749 117 L CB -0.521 41.534 42.059 -0.006 0.000 0.901 117 L HN 0.069 nan 8.230 nan 0.000 0.433 118 T N -0.933 113.632 114.554 0.018 0.000 2.867 118 T HA -0.219 4.131 4.350 0.000 0.000 0.268 118 T C 1.729 176.477 174.700 0.080 0.000 1.057 118 T CA 1.556 63.678 62.100 0.037 0.000 1.136 118 T CB -0.090 68.784 68.868 0.010 0.000 0.874 118 T HN 0.477 nan 8.240 nan 0.000 0.466 119 Q N 0.863 120.693 119.800 0.049 0.000 2.016 119 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 119 Q C 2.538 178.568 176.000 0.050 0.000 0.978 119 Q CA 1.252 57.080 55.803 0.041 0.000 0.833 119 Q CB -0.085 28.666 28.738 0.021 0.000 0.895 119 Q HN 0.354 nan 8.270 nan 0.000 0.427 120 R N -0.361 120.172 120.500 0.055 0.000 2.096 120 R HA -0.238 4.102 4.340 0.000 0.000 0.240 120 R C 2.494 178.834 176.300 0.067 0.000 1.139 120 R CA 1.928 58.061 56.100 0.054 0.000 0.952 120 R CB -0.560 29.773 30.300 0.055 0.000 0.854 120 R HN 0.515 nan 8.270 nan 0.000 0.436 121 H N 0.194 119.264 119.070 -0.000 0.000 2.423 121 H HA -0.091 4.465 4.556 0.000 0.000 0.297 121 H C 2.023 177.350 175.328 -0.002 0.000 1.075 121 H CA 1.594 57.640 56.048 -0.003 0.000 1.342 121 H CB 0.069 29.827 29.762 -0.006 0.000 1.395 121 H HN 0.206 nan 8.280 nan 0.000 0.530 122 R N 0.365 120.877 120.500 0.021 0.000 2.066 122 R HA -0.040 4.300 4.340 0.000 0.000 0.224 122 R C 2.341 178.605 176.300 -0.061 0.000 1.122 122 R CA 1.111 57.193 56.100 -0.031 0.000 0.974 122 R CB -0.025 30.302 30.300 0.045 0.000 0.871 122 R HN 0.166 nan 8.270 nan 0.000 0.435 123 V N 0.650 120.549 119.914 -0.026 0.000 2.307 123 V HA -0.008 4.112 4.120 0.000 0.000 0.245 123 V C 1.602 177.681 176.094 -0.025 0.000 1.045 123 V CA 1.482 63.770 62.300 -0.021 0.000 1.024 123 V CB -1.061 30.760 31.823 -0.004 0.000 0.651 123 V HN 0.794 nan 8.190 nan 0.000 0.449 124 G N 1.108 109.894 108.800 -0.024 0.000 2.569 124 G HA2 -0.272 3.688 3.960 0.000 0.000 0.259 124 G HA3 -0.272 3.688 3.960 0.000 0.000 0.259 124 G C -0.191 174.730 174.900 0.035 0.000 1.263 124 G CA 0.488 45.577 45.100 -0.020 0.000 0.928 124 G HN 0.925 nan 8.290 nan 0.000 0.572 125 K N -1.068 119.343 120.400 0.018 0.000 2.607 125 K HA 0.658 4.978 4.320 0.000 0.000 0.287 125 K C -3.064 173.453 176.600 -0.138 0.000 0.996 125 K CA -1.260 55.053 56.287 0.043 0.000 0.876 125 K CB 1.563 34.159 32.500 0.159 0.000 1.496 125 K HN 0.664 nan 8.250 nan 0.000 0.415 126 P HA 0.111 nan 4.420 nan 0.000 0.274 126 P C -0.057 176.897 177.300 -0.577 0.000 1.246 126 P CA -0.309 62.427 63.100 -0.606 0.000 0.795 126 P CB 0.843 31.960 31.700 -0.972 0.000 1.006 127 Q N -0.281 119.307 119.800 -0.354 0.000 2.170 127 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 127 Q C 0.053 176.006 176.000 -0.078 0.000 0.976 127 Q CA 0.718 56.422 55.803 -0.164 0.000 0.858 127 Q CB -0.504 28.182 28.738 -0.085 0.000 0.907 127 Q HN 0.449 nan 8.270 nan 0.000 0.433 128 F N 0.729 120.590 119.950 -0.148 0.000 3.067 128 F HA -0.234 4.293 4.527 0.000 0.000 0.279 128 F C -0.213 175.635 175.800 0.080 0.000 0.945 128 F CA -0.418 57.446 58.000 -0.227 0.000 0.948 128 F CB -1.377 37.339 39.000 -0.473 0.000 0.898 128 F HN 0.150 nan 8.300 nan 0.000 0.746 129 N N 1.061 119.932 118.700 0.285 0.000 2.515 129 N HA 0.273 5.013 4.740 0.000 0.000 0.279 129 N C 0.384 176.163 175.510 0.448 0.000 1.164 129 N CA -0.663 52.533 53.050 0.242 0.000 0.982 129 N CB 0.854 39.297 38.487 -0.073 0.000 1.170 129 N HN 0.316 nan 8.380 nan 0.000 0.474 130 R N 1.010 121.682 120.500 0.286 0.000 2.698 130 R HA -0.083 4.257 4.340 0.000 0.000 0.266 130 R C 0.405 176.810 176.300 0.175 0.000 1.026 130 R CA -0.147 56.003 56.100 0.083 0.000 1.102 130 R CB 0.449 30.724 30.300 -0.042 0.000 0.978 130 R HN 0.584 nan 8.270 nan 0.000 0.436 131 Q N 3.361 123.173 119.800 0.020 0.000 2.286 131 Q HA -0.137 4.203 4.340 0.000 0.000 0.290 131 Q C -0.759 175.270 176.000 0.049 0.000 1.049 131 Q CA 0.394 56.241 55.803 0.073 0.000 0.923 131 Q CB 0.567 29.300 28.738 -0.009 0.000 1.183 131 Q HN 0.737 nan 8.270 nan 0.000 0.383 132 D N 1.109 121.539 120.400 0.049 0.000 3.039 132 D HA -0.267 4.373 4.640 0.000 0.000 0.222 132 D C 0.891 177.024 176.300 -0.278 0.000 1.179 132 D CA 1.517 55.390 54.000 -0.212 0.000 0.880 132 D CB -1.445 39.246 40.800 -0.181 0.000 1.115 132 D HN 0.962 nan 8.370 nan 0.000 0.416 133 H N 0.102 119.171 119.070 -0.002 0.000 2.457 133 H HA -0.162 4.394 4.556 0.000 0.000 0.297 133 H C 1.740 177.065 175.328 -0.005 0.000 1.092 133 H CA 1.962 58.013 56.048 0.004 0.000 1.309 133 H CB -0.613 29.189 29.762 0.067 0.000 1.382 133 H HN 0.640 nan 8.280 nan 0.000 0.535 134 H N 0.123 118.641 119.070 -0.920 0.000 2.551 134 H HA 0.224 4.780 4.556 0.000 0.000 0.266 134 H C 1.606 176.803 175.328 -0.219 0.000 0.977 134 H CA 0.308 56.028 56.048 -0.546 0.000 1.163 134 H CB 0.080 29.508 29.762 -0.558 0.000 1.381 134 H HN 0.262 nan 8.280 nan 0.000 0.581 135 K N -0.500 119.496 120.400 -0.673 0.000 2.352 135 K HA 0.128 4.448 4.320 0.000 0.000 0.194 135 K C -0.099 176.380 176.600 -0.201 0.000 1.038 135 K CA 0.163 56.205 56.287 -0.407 0.000 1.023 135 K CB 0.587 32.820 32.500 -0.445 0.000 0.840 135 K HN -0.026 nan 8.250 nan 0.000 0.519 136 K N 0.728 121.031 120.400 -0.162 0.000 2.601 136 K HA 0.195 4.515 4.320 0.000 0.000 0.249 136 K C -0.176 176.401 176.600 -0.039 0.000 0.966 136 K CA -0.217 56.020 56.287 -0.083 0.000 0.827 136 K CB 1.244 33.697 32.500 -0.078 0.000 1.178 136 K HN -0.251 nan 8.250 nan 0.000 0.437 137 K N 1.586 121.974 120.400 -0.020 0.000 2.152 137 K HA -0.194 4.126 4.320 0.000 0.000 0.206 137 K C 1.281 177.886 176.600 0.009 0.000 1.048 137 K CA 1.721 58.011 56.287 0.005 0.000 0.933 137 K CB 0.061 32.565 32.500 0.005 0.000 0.721 137 K HN 0.521 nan 8.250 nan 0.000 0.447 138 R N 0.354 120.852 120.500 -0.003 0.000 2.316 138 R HA 0.018 4.358 4.340 0.000 0.000 0.202 138 R C 0.069 176.370 176.300 0.001 0.000 1.029 138 R CA 0.404 56.503 56.100 -0.002 0.000 1.018 138 R CB -0.032 30.262 30.300 -0.010 0.000 0.888 138 R HN -0.155 nan 8.270 nan 0.000 0.471 139 V N 2.712 122.629 119.914 0.005 0.000 2.328 139 V HA 0.175 4.295 4.120 0.000 0.000 0.278 139 V C 0.314 176.444 176.094 0.061 0.000 1.021 139 V CA -0.657 61.652 62.300 0.015 0.000 0.838 139 V CB 1.229 33.050 31.823 -0.002 0.000 0.999 139 V HN 0.453 nan 8.190 nan 0.000 0.447 140 S N 3.160 118.889 115.700 0.049 0.000 2.655 140 S HA 0.154 4.624 4.470 0.000 0.000 0.265 140 S C 1.276 175.912 174.600 0.060 0.000 1.240 140 S CA 0.339 58.574 58.200 0.058 0.000 0.986 140 S CB 1.351 64.567 63.200 0.027 0.000 0.985 140 S HN 0.617 nan 8.310 nan 0.000 0.562 141 T N 0.941 115.488 114.554 -0.012 0.000 2.915 141 T HA 0.019 4.369 4.350 0.000 0.000 0.269 141 T C 1.049 175.736 174.700 -0.020 0.000 1.071 141 T CA 1.149 63.161 62.100 -0.146 0.000 1.132 141 T CB -0.682 68.038 68.868 -0.248 0.000 0.878 141 T HN 0.756 nan 8.240 nan 0.000 0.479 142 S N 1.736 117.447 115.700 0.018 0.000 2.626 142 S HA -0.058 4.412 4.470 0.000 0.000 0.303 142 S C -0.144 174.519 174.600 0.106 0.000 1.256 142 S CA -0.528 57.711 58.200 0.065 0.000 1.069 142 S CB -0.173 63.051 63.200 0.039 0.000 0.807 142 S HN 0.495 nan 8.310 nan 0.000 0.500 143 W N 6.842 128.135 121.300 -0.012 0.000 2.264 143 W HA 0.233 4.893 4.660 0.000 0.000 0.331 143 W C -0.275 176.240 176.519 -0.007 0.000 1.364 143 W CA -0.344 56.999 57.345 -0.004 0.000 1.253 143 W CB 0.361 29.810 29.460 -0.018 0.000 1.215 143 W HN 0.591 nan 8.180 nan 0.000 0.561 144 R N 5.095 124.990 120.500 -1.008 0.000 2.621 144 R HA 0.156 4.496 4.340 0.000 0.000 0.284 144 R C -0.506 175.082 176.300 -1.187 0.000 0.998 144 R CA -1.093 54.547 56.100 -0.766 0.000 0.895 144 R CB 2.083 32.147 30.300 -0.394 0.000 1.195 144 R HN 0.546 nan 8.270 nan 0.000 0.450 145 K N 4.229 124.271 120.400 -0.597 0.000 2.451 145 K HA 0.120 4.440 4.320 0.000 0.000 0.280 145 K C -1.894 174.535 176.600 -0.285 0.000 1.020 145 K CA -0.932 55.179 56.287 -0.294 0.000 1.008 145 K CB 0.495 32.995 32.500 -0.000 0.000 0.917 145 K HN 0.219 nan 8.250 nan 0.000 0.478 146 P HA 0.075 nan 4.420 nan 0.000 0.276 146 P C -0.685 176.577 177.300 -0.064 0.000 1.243 146 P CA -0.098 62.916 63.100 -0.143 0.000 0.768 146 P CB 0.985 32.640 31.700 -0.075 0.000 0.856 147 R N 1.938 122.400 120.500 -0.064 0.000 2.307 147 R HA 0.143 4.483 4.340 0.000 0.000 0.200 147 R C 1.294 177.581 176.300 -0.023 0.000 0.893 147 R CA -0.068 56.011 56.100 -0.035 0.000 1.042 147 R CB -0.063 30.213 30.300 -0.040 0.000 1.059 147 R HN 0.543 nan 8.270 nan 0.000 0.530 148 G N 2.001 110.785 108.800 -0.027 0.000 2.287 148 G HA2 -0.129 3.831 3.960 0.000 0.000 0.235 148 G HA3 -0.129 3.831 3.960 0.000 0.000 0.235 148 G C 0.778 175.674 174.900 -0.006 0.000 1.258 148 G CA -0.203 44.887 45.100 -0.018 0.000 0.884 148 G HN 0.130 nan 8.290 nan 0.000 0.518 149 Q N 1.494 121.292 119.800 -0.004 0.000 2.170 149 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 149 Q C 2.373 178.376 176.000 0.005 0.000 0.976 149 Q CA 1.089 56.894 55.803 0.002 0.000 0.858 149 Q CB -0.019 28.719 28.738 0.001 0.000 0.907 149 Q HN 0.725 nan 8.270 nan 0.000 0.433 150 L N 0.169 121.393 121.223 0.002 0.000 2.640 150 L HA 0.176 4.516 4.340 0.000 0.000 0.230 150 L C 0.935 177.809 176.870 0.007 0.000 1.123 150 L CA -0.369 54.474 54.840 0.005 0.000 0.900 150 L CB 0.310 42.370 42.059 0.002 0.000 1.146 150 L HN -0.102 nan 8.230 nan 0.000 0.484 151 S N 0.993 116.696 115.700 0.005 0.000 2.673 151 S HA -0.067 4.403 4.470 0.000 0.000 0.308 151 S C 1.470 176.083 174.600 0.022 0.000 1.246 151 S CA -0.228 57.976 58.200 0.008 0.000 1.077 151 S CB 0.431 63.632 63.200 0.002 0.000 0.814 151 S HN 0.160 nan 8.310 nan 0.000 0.503 152 K N 4.316 124.730 120.400 0.024 0.000 2.057 152 K HA -0.137 4.183 4.320 0.000 0.000 0.206 152 K C 2.110 178.740 176.600 0.051 0.000 1.050 152 K CA 1.578 57.885 56.287 0.034 0.000 0.935 152 K CB -0.601 31.919 32.500 0.032 0.000 0.715 152 K HN 0.864 nan 8.250 nan 0.000 0.439 153 Q N 1.029 120.865 119.800 0.060 0.000 2.079 153 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 153 Q C 2.273 178.332 176.000 0.099 0.000 0.974 153 Q CA 1.207 57.065 55.803 0.092 0.000 0.840 153 Q CB 0.037 28.842 28.738 0.110 0.000 0.898 153 Q HN 0.184 nan 8.270 nan 0.000 0.430 154 R N 0.079 120.623 120.500 0.072 0.000 2.120 154 R HA -0.103 4.237 4.340 0.000 0.000 0.234 154 R C 1.777 178.118 176.300 0.070 0.000 1.123 154 R CA 1.301 57.444 56.100 0.073 0.000 0.975 154 R CB 0.068 30.393 30.300 0.042 0.000 0.866 154 R HN 0.192 nan 8.270 nan 0.000 0.446 155 R N -1.005 119.529 120.500 0.057 0.000 2.299 155 R HA 0.070 4.410 4.340 0.000 0.000 0.197 155 R C 0.792 177.127 176.300 0.058 0.000 0.971 155 R CA 0.584 56.714 56.100 0.051 0.000 1.030 155 R CB 0.434 30.757 30.300 0.038 0.000 0.932 155 R HN 0.472 nan 8.270 nan 0.000 0.477 156 G N 1.529 110.373 108.800 0.074 0.000 2.160 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 156 G C 0.117 175.056 174.900 0.064 0.000 1.022 156 G CA -0.340 44.808 45.100 0.079 0.000 0.741 156 G HN 0.237 nan 8.290 nan 0.000 0.508 157 I N 0.700 121.304 120.570 0.057 0.000 2.598 157 I HA 0.097 4.267 4.170 0.000 0.000 0.284 157 I C 1.257 177.402 176.117 0.047 0.000 1.140 157 I CA -0.075 61.252 61.300 0.045 0.000 1.420 157 I CB 0.800 38.823 38.000 0.039 0.000 1.387 157 I HN 0.168 nan 8.210 nan 0.000 0.553 158 K N 5.462 125.885 120.400 0.039 0.000 2.472 158 K HA 0.100 4.420 4.320 0.000 0.000 0.280 158 K C 0.940 177.557 176.600 0.029 0.000 1.028 158 K CA 1.037 57.344 56.287 0.034 0.000 1.045 158 K CB 0.186 32.702 32.500 0.026 0.000 0.902 158 K HN 0.943 nan 8.250 nan 0.000 0.478 159 G N 3.871 112.688 108.800 0.028 0.000 2.213 159 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 159 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 159 G C 0.487 175.404 174.900 0.028 0.000 0.992 159 G CA -0.154 44.957 45.100 0.019 0.000 0.632 159 G HN 0.596 nan 8.290 nan 0.000 0.511 160 K N 1.224 121.652 120.400 0.046 0.000 2.410 160 K HA 0.476 4.796 4.320 0.000 0.000 0.200 160 K C 1.145 177.798 176.600 0.088 0.000 1.023 160 K CA 0.715 57.041 56.287 0.066 0.000 1.149 160 K CB 0.155 32.698 32.500 0.070 0.000 0.859 160 K HN 1.744 nan 8.250 nan 0.000 0.514 161 G N 1.725 110.563 108.800 0.064 0.000 2.719 161 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 161 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 161 G C -1.049 173.899 174.900 0.080 0.000 1.201 161 G CA -0.906 44.229 45.100 0.059 0.000 0.768 161 G HN 0.130 nan 8.290 nan 0.000 0.629 162 D N 0.387 120.779 120.400 -0.013 0.000 2.362 162 D HA 0.461 5.101 4.640 0.000 0.000 0.242 162 D C 0.617 176.997 176.300 0.133 0.000 1.132 162 D CA 0.629 54.644 54.000 0.025 0.000 0.907 162 D CB 1.200 41.900 40.800 -0.166 0.000 1.195 162 D HN 0.335 nan 8.370 nan 0.000 0.429 163 T N 0.878 115.550 114.554 0.197 0.000 2.829 163 T HA 0.217 4.567 4.350 0.000 0.000 0.282 163 T C 0.195 174.875 174.700 -0.033 0.000 0.990 163 T CA -0.612 61.615 62.100 0.213 0.000 1.028 163 T CB 1.200 70.227 68.868 0.264 0.000 0.951 163 T HN -0.003 nan 8.240 nan 0.000 0.460 164 V N 5.082 124.715 119.914 -0.468 0.000 2.584 164 V HA 0.117 4.238 4.120 0.000 0.000 0.303 164 V C 0.527 176.482 176.094 -0.232 0.000 1.035 164 V CA 0.828 62.656 62.300 -0.787 0.000 1.172 164 V CB 0.101 31.304 31.823 -1.032 0.000 0.896 164 V HN 0.842 nan 8.190 nan 0.000 0.486 165 E N 2.269 122.411 120.200 -0.096 0.000 2.390 165 E HA 0.529 4.879 4.350 0.000 0.000 0.277 165 E C 0.487 177.154 176.600 0.113 0.000 0.939 165 E CA -0.321 56.139 56.400 0.100 0.000 0.769 165 E CB 1.979 31.831 29.700 0.254 0.000 1.251 165 E HN 0.555 nan 8.360 nan 0.000 0.450 166 A N 1.532 124.385 122.820 0.055 0.000 2.070 166 A HA -0.087 4.233 4.320 0.000 0.000 0.220 166 A C 1.825 179.437 177.584 0.047 0.000 1.159 166 A CA 1.855 53.912 52.037 0.034 0.000 0.656 166 A CB -0.721 18.287 19.000 0.013 0.000 0.800 166 A HN 0.693 nan 8.150 nan 0.000 0.453 167 G N -1.730 107.095 108.800 0.043 0.000 2.498 167 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 167 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 167 G C 1.021 175.840 174.900 -0.135 0.000 1.119 167 G CA 0.758 45.819 45.100 -0.065 0.000 0.766 167 G HN 0.493 nan 8.290 nan 0.000 0.552 168 F N 0.689 120.640 119.950 0.000 0.000 2.797 168 F HA 0.311 4.838 4.527 0.000 0.000 0.302 168 F C 1.489 177.293 175.800 0.007 0.000 1.130 168 F CA -0.344 57.676 58.000 0.033 0.000 1.387 168 F CB 0.234 39.295 39.000 0.102 0.000 1.107 168 F HN -0.182 nan 8.300 nan 0.000 0.577 169 R N 1.271 121.841 120.500 0.115 0.000 2.698 169 R HA 0.051 4.391 4.340 0.000 0.000 0.266 169 R C 0.701 177.030 176.300 0.049 0.000 1.026 169 R CA 0.131 56.267 56.100 0.061 0.000 1.102 169 R CB 0.231 30.546 30.300 0.025 0.000 0.978 169 R HN 0.182 nan 8.270 nan 0.000 0.436 170 S N 2.509 118.235 115.700 0.043 0.000 2.614 170 S HA 0.364 4.834 4.470 0.000 0.000 0.265 170 S C -2.307 172.306 174.600 0.022 0.000 1.303 170 S CA -1.363 56.859 58.200 0.036 0.000 1.000 170 S CB 0.680 63.902 63.200 0.037 0.000 0.935 170 S HN 0.293 nan 8.310 nan 0.000 0.551 171 P HA 0.143 nan 4.420 nan 0.000 0.264 171 P C 0.854 178.161 177.300 0.013 0.000 1.183 171 P CA 0.016 63.123 63.100 0.012 0.000 0.763 171 P CB 0.127 31.834 31.700 0.011 0.000 0.807 172 T N 2.754 117.314 114.554 0.009 0.000 2.665 172 T HA -0.254 4.096 4.350 0.000 0.000 0.268 172 T C 1.746 176.453 174.700 0.012 0.000 1.035 172 T CA 2.146 64.251 62.100 0.010 0.000 1.151 172 T CB -0.610 68.262 68.868 0.007 0.000 0.862 172 T HN 0.489 nan 8.240 nan 0.000 0.438 173 A N -0.099 122.727 122.820 0.010 0.000 2.076 173 A HA 0.005 4.325 4.320 0.000 0.000 0.220 173 A C 2.189 179.781 177.584 0.014 0.000 1.160 173 A CA 1.368 53.411 52.037 0.010 0.000 0.653 173 A CB -0.243 18.760 19.000 0.006 0.000 0.801 173 A HN 0.442 nan 8.150 nan 0.000 0.455 174 V N -1.355 118.570 119.914 0.017 0.000 3.548 174 V HA 0.136 4.256 4.120 0.000 0.000 0.279 174 V C 1.023 177.134 176.094 0.029 0.000 1.446 174 V CA -0.217 62.096 62.300 0.022 0.000 1.023 174 V CB -0.339 31.497 31.823 0.021 0.000 0.820 174 V HN 0.547 nan 8.190 nan 0.000 0.438 175 R N 1.337 121.852 120.500 0.026 0.000 2.485 175 R HA 0.203 4.543 4.340 0.000 0.000 0.304 175 R C 1.333 177.652 176.300 0.031 0.000 0.934 175 R CA 1.426 57.542 56.100 0.027 0.000 1.102 175 R CB -0.239 30.074 30.300 0.021 0.000 0.906 175 R HN 0.525 nan 8.270 nan 0.000 0.407 176 G N 3.127 111.948 108.800 0.035 0.000 2.194 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 176 G C -0.082 174.855 174.900 0.062 0.000 0.987 176 G CA 0.116 45.241 45.100 0.042 0.000 0.635 176 G HN 0.572 nan 8.290 nan 0.000 0.520 177 K N 1.055 121.495 120.400 0.066 0.000 2.270 177 K HA 0.308 4.628 4.320 0.000 0.000 0.276 177 K C 0.706 177.379 176.600 0.121 0.000 1.023 177 K CA -0.672 55.675 56.287 0.100 0.000 0.955 177 K CB 0.440 32.989 32.500 0.082 0.000 0.975 177 K HN 0.382 nan 8.250 nan 0.000 0.471 178 H N 4.659 123.779 119.070 0.082 0.000 2.929 178 H HA -0.014 4.542 4.556 0.000 0.000 0.358 178 H C -1.603 173.769 175.328 0.074 0.000 1.111 178 H CA -1.044 55.056 56.048 0.087 0.000 1.409 178 H CB 1.095 30.932 29.762 0.126 0.000 1.373 178 H HN 0.457 nan 8.280 nan 0.000 0.610 179 P HA -0.183 nan 4.420 nan 0.000 0.220 179 P C 1.287 178.637 177.300 0.084 0.000 1.144 179 P CA 1.757 64.817 63.100 -0.066 0.000 0.800 179 P CB 0.047 31.661 31.700 -0.143 0.000 0.772 180 S N -1.568 114.339 115.700 0.345 0.000 2.453 180 S HA 0.139 4.609 4.470 0.000 0.000 0.231 180 S C 1.816 176.433 174.600 0.029 0.000 1.005 180 S CA 1.050 59.386 58.200 0.227 0.000 0.949 180 S CB -1.125 62.288 63.200 0.355 0.000 0.774 180 S HN 0.342 nan 8.310 nan 0.000 0.510 181 G N -0.107 108.736 108.800 0.072 0.000 2.218 181 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 181 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 181 G C -0.010 174.871 174.900 -0.031 0.000 0.994 181 G CA -0.298 44.779 45.100 -0.039 0.000 0.637 181 G HN 0.489 nan 8.290 nan 0.000 0.505 182 F N 1.829 121.815 119.950 0.060 0.000 2.450 182 F HA 0.471 4.998 4.527 0.000 0.000 0.339 182 F C 0.935 176.761 175.800 0.043 0.000 1.146 182 F CA -0.270 57.743 58.000 0.022 0.000 1.267 182 F CB 0.677 39.653 39.000 -0.040 0.000 1.178 182 F HN -0.093 nan 8.300 nan 0.000 0.585 183 E N 2.608 122.976 120.200 0.280 0.000 2.174 183 E HA 0.145 4.495 4.350 0.000 0.000 0.282 183 E C -0.560 176.105 176.600 0.109 0.000 0.992 183 E CA -0.368 56.125 56.400 0.155 0.000 0.803 183 E CB 1.222 30.986 29.700 0.107 0.000 1.090 183 E HN 0.582 nan 8.360 nan 0.000 0.396 184 E N 1.143 121.393 120.200 0.083 0.000 2.366 184 E HA 0.294 4.644 4.350 0.000 0.000 0.266 184 E C -0.589 176.012 176.600 0.002 0.000 1.051 184 E CA -0.406 56.010 56.400 0.028 0.000 0.884 184 E CB 1.511 31.241 29.700 0.049 0.000 1.006 184 E HN 0.090 nan 8.360 nan 0.000 0.417 185 V N 3.146 123.038 119.914 -0.037 0.000 2.447 185 V HA 0.209 4.329 4.120 0.000 0.000 0.292 185 V C -0.187 175.863 176.094 -0.072 0.000 1.021 185 V CA -0.820 61.455 62.300 -0.042 0.000 0.850 185 V CB 1.472 33.267 31.823 -0.046 0.000 1.005 185 V HN 0.556 nan 8.190 nan 0.000 0.426 186 R N 3.160 123.616 120.500 -0.074 0.000 2.449 186 R HA 0.491 4.831 4.340 0.000 0.000 0.296 186 R C -0.836 175.327 176.300 -0.229 0.000 1.047 186 R CA 0.262 56.274 56.100 -0.146 0.000 1.018 186 R CB 1.068 31.300 30.300 -0.114 0.000 0.962 186 R HN 0.536 nan 8.270 nan 0.000 0.428 187 V N 5.612 125.343 119.914 -0.306 0.000 2.588 187 V HA 0.332 4.452 4.120 0.000 0.000 0.304 187 V C -0.265 175.594 176.094 -0.392 0.000 1.042 187 V CA -0.377 61.757 62.300 -0.277 0.000 0.877 187 V CB 1.811 33.552 31.823 -0.137 0.000 0.996 187 V HN 0.995 nan 8.190 nan 0.000 0.425 188 H N 5.610 124.674 119.070 -0.009 0.000 2.750 188 H HA 0.300 4.856 4.556 0.000 0.000 0.263 188 H C 0.489 175.813 175.328 -0.007 0.000 0.964 188 H CA 0.655 56.699 56.048 -0.006 0.000 1.205 188 H CB 0.716 30.476 29.762 -0.004 0.000 1.454 188 H HN 0.835 nan 8.280 nan 0.000 0.503 189 N N -1.140 117.609 118.700 0.080 0.000 3.449 189 N HA 0.062 4.802 4.740 0.000 0.000 0.312 189 N C 0.316 175.834 175.510 0.015 0.000 1.582 189 N CA -0.514 52.562 53.050 0.044 0.000 0.850 189 N CB 1.651 40.169 38.487 0.051 0.000 1.822 189 N HN -0.261 nan 8.380 nan 0.000 0.577 190 V N 0.609 120.529 119.914 0.009 0.000 2.453 190 V HA -0.141 3.979 4.120 0.000 0.000 0.247 190 V C 1.430 177.524 176.094 -0.000 0.000 1.048 190 V CA 1.650 63.950 62.300 -0.001 0.000 1.049 190 V CB -0.760 31.061 31.823 -0.003 0.000 0.672 190 V HN 0.609 nan 8.190 nan 0.000 0.457 191 D N 0.141 120.546 120.400 0.008 0.000 2.264 191 D HA -0.142 4.498 4.640 0.000 0.000 0.208 191 D C 1.721 178.026 176.300 0.009 0.000 0.966 191 D CA 0.995 55.000 54.000 0.008 0.000 0.864 191 D CB -0.185 40.622 40.800 0.012 0.000 0.933 191 D HN 0.431 nan 8.370 nan 0.000 0.499 192 D N 0.301 120.708 120.400 0.013 0.000 2.264 192 D HA -0.052 4.588 4.640 0.000 0.000 0.208 192 D C 2.192 178.485 176.300 -0.011 0.000 0.966 192 D CA 0.163 54.169 54.000 0.009 0.000 0.864 192 D CB -0.003 40.805 40.800 0.013 0.000 0.933 192 D HN 0.291 nan 8.370 nan 0.000 0.499 193 L N 0.546 121.758 121.223 -0.018 0.000 2.362 193 L HA -0.032 4.308 4.340 0.000 0.000 0.219 193 L C 1.162 178.020 176.870 -0.020 0.000 1.134 193 L CA 0.371 55.195 54.840 -0.028 0.000 0.807 193 L CB -0.222 41.818 42.059 -0.031 0.000 0.927 193 L HN -0.076 nan 8.230 nan 0.000 0.447 194 E N 0.161 120.354 120.200 -0.011 0.000 2.299 194 E HA 0.201 4.551 4.350 0.000 0.000 0.272 194 E C 0.943 177.540 176.600 -0.005 0.000 1.043 194 E CA 0.667 57.063 56.400 -0.007 0.000 0.895 194 E CB 0.398 30.096 29.700 -0.003 0.000 1.011 194 E HN 0.286 nan 8.360 nan 0.000 0.432 195 G N 2.763 111.560 108.800 -0.005 0.000 2.176 195 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 195 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 195 G C 0.058 174.956 174.900 -0.003 0.000 0.986 195 G CA 0.015 45.114 45.100 -0.002 0.000 0.643 195 G HN 0.502 nan 8.290 nan 0.000 0.522 196 V N 1.877 121.785 119.914 -0.011 0.000 2.432 196 V HA 0.420 4.540 4.120 0.000 0.000 0.271 196 V C 0.235 176.323 176.094 -0.011 0.000 1.046 196 V CA -0.287 62.003 62.300 -0.016 0.000 0.945 196 V CB 1.660 33.462 31.823 -0.036 0.000 0.992 196 V HN 0.348 nan 8.190 nan 0.000 0.471 197 D N 4.455 124.858 120.400 0.004 0.000 2.393 197 D HA 0.190 4.830 4.640 0.000 0.000 0.232 197 D C 1.328 177.648 176.300 0.032 0.000 1.192 197 D CA 0.132 54.145 54.000 0.021 0.000 0.882 197 D CB 1.432 42.253 40.800 0.035 0.000 1.038 197 D HN 0.602 nan 8.370 nan 0.000 0.499 198 G N 3.360 112.170 108.800 0.016 0.000 2.535 198 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 198 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 198 G C 1.036 176.018 174.900 0.135 0.000 1.122 198 G CA 0.242 45.352 45.100 0.016 0.000 0.769 198 G HN 0.467 nan 8.290 nan 0.000 0.549 199 D N -0.533 119.952 120.400 0.141 0.000 2.240 199 D HA 0.014 4.654 4.640 0.000 0.000 0.206 199 D C 2.235 178.674 176.300 0.233 0.000 0.963 199 D CA 0.897 54.998 54.000 0.169 0.000 0.863 199 D CB 0.125 40.971 40.800 0.077 0.000 0.973 199 D HN 0.185 nan 8.370 nan 0.000 0.501 200 T N 0.117 114.799 114.554 0.214 0.000 3.023 200 T HA 0.099 4.449 4.350 0.000 0.000 0.249 200 T C 0.380 175.292 174.700 0.354 0.000 1.050 200 T CA 0.218 62.442 62.100 0.206 0.000 1.088 200 T CB 0.915 69.843 68.868 0.101 0.000 0.946 200 T HN 0.051 nan 8.240 nan 0.000 0.480 201 E N 0.328 120.680 120.200 0.253 0.000 2.277 201 E HA 0.730 5.080 4.350 0.000 0.000 0.266 201 E C -1.076 175.359 176.600 -0.276 0.000 0.901 201 E CA -0.866 55.594 56.400 0.100 0.000 0.782 201 E CB 2.275 31.988 29.700 0.023 0.000 1.228 201 E HN 0.218 nan 8.360 nan 0.000 0.424 202 A N 1.482 124.041 122.820 -0.436 0.000 2.354 202 A HA 0.671 4.991 4.320 0.000 0.000 0.321 202 A C -1.100 176.298 177.584 -0.311 0.000 1.125 202 A CA -0.662 50.979 52.037 -0.660 0.000 0.799 202 A CB 1.717 20.159 19.000 -0.930 0.000 1.293 202 A HN 0.368 nan 8.150 nan 0.000 0.452 203 V N 0.942 120.696 119.914 -0.266 0.000 2.581 203 V HA 0.660 4.780 4.120 0.000 0.000 0.303 203 V C -0.123 175.884 176.094 -0.145 0.000 1.041 203 V CA -0.704 61.494 62.300 -0.170 0.000 0.907 203 V CB 1.672 33.410 31.823 -0.142 0.000 0.994 203 V HN 0.916 nan 8.190 nan 0.000 0.442 204 R N 5.487 125.919 120.500 -0.114 0.000 2.337 204 R HA 0.543 4.883 4.340 0.000 0.000 0.319 204 R C -0.906 175.331 176.300 -0.105 0.000 0.954 204 R CA -0.537 55.510 56.100 -0.088 0.000 0.840 204 R CB 0.990 31.257 30.300 -0.055 0.000 1.164 204 R HN 0.722 nan 8.270 nan 0.000 0.472 205 I N 4.214 124.732 120.570 -0.086 0.000 2.452 205 I HA 0.137 4.307 4.170 0.000 0.000 0.287 205 I C 0.871 176.941 176.117 -0.078 0.000 1.079 205 I CA -0.180 61.065 61.300 -0.092 0.000 1.387 205 I CB 1.265 39.232 38.000 -0.054 0.000 1.404 205 I HN 0.722 nan 8.210 nan 0.000 0.522 206 A N 4.866 127.611 122.820 -0.126 0.000 2.587 206 A HA 0.016 4.336 4.320 0.000 0.000 0.233 206 A C 1.527 179.120 177.584 0.014 0.000 1.049 206 A CA 0.484 52.493 52.037 -0.047 0.000 0.754 206 A CB 0.180 19.196 19.000 0.027 0.000 0.977 206 A HN 0.941 nan 8.150 nan 0.000 0.509 207 S N 1.913 117.629 115.700 0.028 0.000 2.419 207 S HA -0.179 4.291 4.470 0.000 0.000 0.233 207 S C 1.506 176.128 174.600 0.037 0.000 1.016 207 S CA 1.526 59.743 58.200 0.029 0.000 0.974 207 S CB -0.288 62.929 63.200 0.028 0.000 0.786 207 S HN 0.750 nan 8.310 nan 0.000 0.492 208 K N 0.870 121.302 120.400 0.054 0.000 2.211 208 K HA 0.089 4.409 4.320 0.000 0.000 0.203 208 K C 0.144 176.772 176.600 0.048 0.000 1.050 208 K CA 0.486 56.803 56.287 0.050 0.000 0.945 208 K CB -0.412 32.123 32.500 0.059 0.000 0.732 208 K HN 0.282 nan 8.250 nan 0.000 0.451 209 V N 2.168 122.116 119.914 0.057 0.000 2.557 209 V HA -0.017 4.103 4.120 0.000 0.000 0.301 209 V C 1.075 177.186 176.094 0.028 0.000 1.026 209 V CA -0.062 62.265 62.300 0.045 0.000 1.137 209 V CB 0.526 32.373 31.823 0.041 0.000 0.917 209 V HN 0.281 nan 8.190 nan 0.000 0.484 210 G N 3.246 112.060 108.800 0.024 0.000 2.599 210 G HA2 0.415 4.375 3.960 0.000 0.000 0.264 210 G HA3 0.415 4.375 3.960 0.000 0.000 0.264 210 G C 1.069 175.978 174.900 0.015 0.000 1.200 210 G CA -0.020 45.091 45.100 0.018 0.000 0.896 210 G HN 1.029 nan 8.290 nan 0.000 0.536 211 A N 0.341 123.169 122.820 0.013 0.000 1.940 211 A HA -0.118 4.202 4.320 0.000 0.000 0.219 211 A C 2.335 179.923 177.584 0.008 0.000 1.176 211 A CA 1.932 53.976 52.037 0.012 0.000 0.631 211 A CB -0.434 18.573 19.000 0.013 0.000 0.814 211 A HN 0.693 nan 8.150 nan 0.000 0.446 212 R N -0.273 120.232 120.500 0.007 0.000 2.073 212 R HA -0.162 4.178 4.340 0.000 0.000 0.234 212 R C 2.244 178.547 176.300 0.004 0.000 1.134 212 R CA 2.018 58.121 56.100 0.005 0.000 0.952 212 R CB -0.254 30.049 30.300 0.005 0.000 0.850 212 R HN 0.519 nan 8.270 nan 0.000 0.433 213 K N -0.034 120.370 120.400 0.007 0.000 2.228 213 K HA -0.058 4.262 4.320 0.000 0.000 0.202 213 K C 2.160 178.762 176.600 0.002 0.000 1.051 213 K CA 0.751 57.042 56.287 0.006 0.000 0.960 213 K CB 0.131 32.639 32.500 0.013 0.000 0.743 213 K HN 0.122 nan 8.250 nan 0.000 0.458 214 R N 0.558 121.060 120.500 0.002 0.000 2.081 214 R HA -0.145 4.195 4.340 0.000 0.000 0.235 214 R C 2.205 178.498 176.300 -0.011 0.000 1.131 214 R CA 1.700 57.797 56.100 -0.004 0.000 0.960 214 R CB -0.127 30.173 30.300 0.000 0.000 0.856 214 R HN 0.343 nan 8.270 nan 0.000 0.436 215 E N 0.755 120.951 120.200 -0.008 0.000 2.058 215 E HA -0.241 4.110 4.350 0.000 0.000 0.194 215 E C 1.973 178.564 176.600 -0.015 0.000 0.997 215 E CA 1.347 57.740 56.400 -0.012 0.000 0.801 215 E CB 0.133 29.828 29.700 -0.007 0.000 0.746 215 E HN 0.253 nan 8.360 nan 0.000 0.450 216 R N 0.066 120.559 120.500 -0.011 0.000 2.066 216 R HA -0.072 4.268 4.340 0.000 0.000 0.232 216 R C 2.579 178.869 176.300 -0.017 0.000 1.131 216 R CA 1.523 57.616 56.100 -0.012 0.000 0.955 216 R CB -0.311 29.985 30.300 -0.007 0.000 0.851 216 R HN 0.277 nan 8.270 nan 0.000 0.432 217 I N 0.955 121.514 120.570 -0.017 0.000 2.208 217 I HA -0.279 3.891 4.170 0.000 0.000 0.245 217 I C 2.049 178.144 176.117 -0.035 0.000 1.097 217 I CA 1.491 62.777 61.300 -0.025 0.000 1.363 217 I CB -0.288 37.697 38.000 -0.025 0.000 1.051 217 I HN 0.266 nan 8.210 nan 0.000 0.413 218 E N 0.564 120.743 120.200 -0.036 0.000 2.150 218 E HA -0.246 4.104 4.350 0.000 0.000 0.193 218 E C 2.021 178.594 176.600 -0.046 0.000 0.985 218 E CA 1.377 57.749 56.400 -0.046 0.000 0.814 218 E CB -0.020 29.652 29.700 -0.047 0.000 0.752 218 E HN 0.653 nan 8.360 nan 0.000 0.466 219 E N 0.786 120.964 120.200 -0.036 0.000 2.158 219 E HA -0.146 4.204 4.350 0.000 0.000 0.191 219 E C 1.742 178.323 176.600 -0.031 0.000 0.982 219 E CA 0.786 57.166 56.400 -0.033 0.000 0.823 219 E CB -0.035 29.649 29.700 -0.026 0.000 0.766 219 E HN 0.134 nan 8.360 nan 0.000 0.468 220 E N 0.198 120.380 120.200 -0.029 0.000 2.385 220 E HA 0.059 4.409 4.350 0.000 0.000 0.194 220 E C 1.814 178.393 176.600 -0.034 0.000 1.013 220 E CA 0.568 56.951 56.400 -0.027 0.000 0.866 220 E CB 0.148 29.835 29.700 -0.022 0.000 0.832 220 E HN 0.406 nan 8.360 nan 0.000 0.500 221 A N 1.026 123.820 122.820 -0.043 0.000 1.898 221 A HA -0.176 4.144 4.320 0.000 0.000 0.214 221 A C 1.983 179.533 177.584 -0.057 0.000 1.183 221 A CA 1.365 53.368 52.037 -0.055 0.000 0.622 221 A CB -0.346 18.612 19.000 -0.070 0.000 0.824 221 A HN 0.314 nan 8.150 nan 0.000 0.444 222 E N 0.042 120.209 120.200 -0.054 0.000 2.110 222 E HA -0.227 4.123 4.350 0.000 0.000 0.193 222 E C 1.021 177.599 176.600 -0.038 0.000 0.988 222 E CA 1.425 57.794 56.400 -0.051 0.000 0.804 222 E CB -0.200 29.470 29.700 -0.050 0.000 0.745 222 E HN 0.499 nan 8.360 nan 0.000 0.458 223 D N -0.086 120.295 120.400 -0.032 0.000 2.310 223 D HA -0.064 4.576 4.640 0.000 0.000 0.212 223 D C 1.203 177.489 176.300 -0.022 0.000 0.965 223 D CA 1.034 55.020 54.000 -0.024 0.000 0.879 223 D CB 0.214 41.002 40.800 -0.021 0.000 0.921 223 D HN 0.311 nan 8.370 nan 0.000 0.510 224 A N -0.231 122.572 122.820 -0.027 0.000 2.345 224 A HA 0.431 4.751 4.320 0.000 0.000 0.225 224 A C 1.602 179.171 177.584 -0.025 0.000 1.243 224 A CA 0.712 52.735 52.037 -0.024 0.000 0.875 224 A CB 0.003 18.987 19.000 -0.028 0.000 0.929 224 A HN 0.168 nan 8.150 nan 0.000 0.502 225 G N -0.391 108.392 108.800 -0.027 0.000 2.160 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 225 G C -0.008 174.868 174.900 -0.040 0.000 1.008 225 G CA 0.490 45.576 45.100 -0.023 0.000 0.724 225 G HN 0.511 nan 8.290 nan 0.000 0.514 226 I N 0.142 120.670 120.570 -0.069 0.000 2.377 226 I HA 0.388 4.559 4.170 0.000 0.000 0.293 226 I C 0.889 176.909 176.117 -0.162 0.000 0.987 226 I CA -0.992 60.234 61.300 -0.123 0.000 1.185 226 I CB 1.482 39.411 38.000 -0.117 0.000 1.341 226 I HN 0.157 nan 8.210 nan 0.000 0.455 227 R N 5.148 125.490 120.500 -0.263 0.000 2.441 227 R HA 0.473 4.813 4.340 0.000 0.000 0.284 227 R C -1.274 174.868 176.300 -0.263 0.000 1.070 227 R CA -0.368 55.574 56.100 -0.263 0.000 1.047 227 R CB 1.157 31.244 30.300 -0.355 0.000 1.016 227 R HN 0.454 nan 8.270 nan 0.000 0.477 228 V N 7.297 127.100 119.914 -0.185 0.000 2.313 228 V HA 0.103 4.223 4.120 0.000 0.000 0.278 228 V C 1.344 177.357 176.094 -0.134 0.000 1.017 228 V CA -0.403 61.806 62.300 -0.152 0.000 0.823 228 V CB 1.325 33.083 31.823 -0.108 0.000 1.010 228 V HN 0.887 nan 8.190 nan 0.000 0.443 229 L N 3.297 124.426 121.223 -0.155 0.000 2.081 229 L HA -0.111 4.229 4.340 0.000 0.000 0.212 229 L C 1.232 178.089 176.870 -0.021 0.000 1.080 229 L CA 1.291 56.059 54.840 -0.119 0.000 0.754 229 L CB -0.186 41.787 42.059 -0.144 0.000 0.893 229 L HN 0.886 nan 8.230 nan 0.000 0.433 230 N N -0.242 118.451 118.700 -0.013 0.000 2.976 230 N HA 0.256 4.996 4.740 0.000 0.000 0.255 230 N C -2.725 172.803 175.510 0.031 0.000 1.312 230 N CA -1.639 51.431 53.050 0.035 0.000 0.897 230 N CB 0.193 38.698 38.487 0.030 0.000 1.184 230 N HN 0.055 nan 8.380 nan 0.000 0.497 231 P HA 0.196 nan 4.420 nan 0.000 0.276 231 P C -0.370 176.952 177.300 0.037 0.000 1.244 231 P CA -0.035 63.050 63.100 -0.024 0.000 0.801 231 P CB 1.049 32.670 31.700 -0.130 0.000 1.006 232 T N 1.865 116.409 114.554 -0.017 0.000 2.897 232 T HA 0.246 4.596 4.350 0.000 0.000 0.294 232 T C -0.475 174.214 174.700 -0.018 0.000 1.004 232 T CA 0.384 62.515 62.100 0.052 0.000 1.106 232 T CB -0.138 68.740 68.868 0.017 0.000 0.949 232 T HN 0.187 nan 8.240 nan 0.000 0.520 233 Y N 2.057 122.355 120.300 -0.003 0.000 2.385 233 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 233 Y C 0.167 176.066 175.900 -0.001 0.000 0.965 233 Y CA -0.769 57.330 58.100 -0.002 0.000 1.180 233 Y CB 0.664 39.124 38.460 0.001 0.000 1.139 233 Y HN 0.306 nan 8.280 nan 0.000 0.502 234 V N 3.221 123.169 119.914 0.056 0.000 2.713 234 V HA 0.357 4.477 4.120 0.000 0.000 0.307 234 V C -0.513 175.608 176.094 0.046 0.000 1.052 234 V CA -1.294 61.031 62.300 0.041 0.000 0.967 234 V CB 1.784 33.608 31.823 0.003 0.000 1.019 234 V HN 0.552 nan 8.190 nan 0.000 0.459 235 E N 2.325 122.548 120.200 0.040 0.000 2.105 235 E HA 0.502 4.852 4.350 0.000 0.000 0.285 235 E C -0.511 176.100 176.600 0.020 0.000 1.055 235 E CA -0.126 56.294 56.400 0.035 0.000 0.843 235 E CB 1.015 30.733 29.700 0.030 0.000 1.067 235 E HN 0.377 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.924 119.914 0.017 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.008 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556