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 1vql_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 0.000 174.711 174.700 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 0.870 121.084 120.200 0.024 0.000 2.449 96 E HA 0.687 5.037 4.350 0.000 0.000 0.278 96 E C -1.471 175.159 176.600 0.050 0.000 0.992 96 E CA -1.137 55.283 56.400 0.033 0.000 0.807 96 E CB 1.210 30.929 29.700 0.032 0.000 1.350 96 E HN 0.096 nan 8.360 nan 0.000 0.462 97 L N 1.538 122.805 121.223 0.074 0.000 2.305 97 L HA 0.360 4.700 4.340 0.000 0.000 0.281 97 L C -0.092 176.875 176.870 0.161 0.000 1.085 97 L CA -0.304 54.615 54.840 0.130 0.000 0.813 97 L CB 1.027 43.184 42.059 0.163 0.000 1.157 97 L HN 0.491 nan 8.230 nan 0.000 0.436 98 Q N 2.296 122.165 119.800 0.115 0.000 2.389 98 Q HA 0.661 5.001 4.340 0.000 0.000 0.277 98 Q C -1.050 174.822 176.000 -0.213 0.000 1.082 98 Q CA -0.887 54.922 55.803 0.010 0.000 0.810 98 Q CB 2.821 31.548 28.738 -0.018 0.000 1.374 98 Q HN 0.716 nan 8.270 nan 0.000 0.422 99 A N 1.925 124.463 122.820 -0.469 0.000 2.310 99 A HA 0.543 4.863 4.320 0.000 0.000 0.299 99 A C -0.274 177.092 177.584 -0.363 0.000 1.147 99 A CA -0.502 51.059 52.037 -0.793 0.000 0.818 99 A CB 0.528 18.878 19.000 -1.083 0.000 1.096 99 A HN 0.658 nan 8.150 nan 0.000 0.495 100 R N 0.839 121.162 120.500 -0.293 0.000 2.641 100 R HA 0.500 4.840 4.340 0.000 0.000 0.269 100 R C 0.886 177.096 176.300 -0.151 0.000 1.074 100 R CA 1.032 57.031 56.100 -0.169 0.000 1.133 100 R CB 0.465 30.690 30.300 -0.125 0.000 1.029 100 R HN 1.605 nan 8.270 nan 0.000 0.488 101 G N 0.827 109.562 108.800 -0.108 0.000 2.760 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 101 G C -0.285 174.563 174.900 -0.086 0.000 1.359 101 G CA -0.885 44.158 45.100 -0.095 0.000 0.861 101 G HN 0.514 nan 8.290 nan 0.000 0.541 102 L N 1.233 122.410 121.223 -0.078 0.000 2.436 102 L HA 0.164 4.504 4.340 0.000 0.000 0.244 102 L C 2.180 179.013 176.870 -0.061 0.000 1.396 102 L CA 0.335 55.141 54.840 -0.057 0.000 1.217 102 L CB -0.740 41.289 42.059 -0.049 0.000 1.420 102 L HN 0.711 nan 8.230 nan 0.000 0.434 103 T N -0.106 114.412 114.554 -0.060 0.000 2.788 103 T HA -0.110 4.240 4.350 0.000 0.000 0.268 103 T C 1.600 176.299 174.700 -0.002 0.000 1.044 103 T CA 1.349 63.421 62.100 -0.047 0.000 1.139 103 T CB 0.045 68.879 68.868 -0.058 0.000 0.867 103 T HN 0.449 nan 8.240 nan 0.000 0.454 104 E N 0.945 121.152 120.200 0.011 0.000 2.489 104 E HA 0.124 4.474 4.350 0.000 0.000 0.193 104 E C 0.678 177.317 176.600 0.065 0.000 1.057 104 E CA 0.016 56.438 56.400 0.037 0.000 0.866 104 E CB 0.027 29.743 29.700 0.026 0.000 0.916 104 E HN 0.453 nan 8.360 nan 0.000 0.500 105 K N 1.442 121.889 120.400 0.077 0.000 2.451 105 K HA 0.049 4.369 4.320 0.000 0.000 0.280 105 K C -0.419 176.352 176.600 0.284 0.000 1.020 105 K CA 0.529 56.903 56.287 0.145 0.000 1.008 105 K CB 0.497 33.077 32.500 0.134 0.000 0.917 105 K HN -0.206 nan 8.250 nan 0.000 0.478 106 T N 6.304 120.961 114.554 0.173 0.000 2.888 106 T HA 0.417 4.767 4.350 0.000 0.000 0.284 106 T C -2.432 172.134 174.700 -0.224 0.000 1.017 106 T CA -1.356 60.748 62.100 0.007 0.000 1.022 106 T CB 1.689 70.534 68.868 -0.038 0.000 1.013 106 T HN 0.573 nan 8.240 nan 0.000 0.465 107 P HA 0.328 nan 4.420 nan 0.000 0.278 107 P C -1.403 175.695 177.300 -0.336 0.000 1.258 107 P CA -0.613 62.017 63.100 -0.784 0.000 0.811 107 P CB 0.776 31.662 31.700 -1.358 0.000 1.063 108 D N 1.642 121.921 120.400 -0.201 0.000 2.349 108 D HA 0.399 5.039 4.640 0.000 0.000 0.232 108 D C -0.340 175.896 176.300 -0.106 0.000 1.071 108 D CA -0.391 53.538 54.000 -0.118 0.000 0.832 108 D CB 1.075 41.837 40.800 -0.064 0.000 1.086 108 D HN 0.227 nan 8.370 nan 0.000 0.504 109 L N 1.102 122.267 121.223 -0.096 0.000 2.333 109 L HA 0.388 4.728 4.340 0.000 0.000 0.269 109 L C 0.974 177.815 176.870 -0.049 0.000 1.010 109 L CA -1.074 53.722 54.840 -0.074 0.000 0.818 109 L CB 1.885 43.894 42.059 -0.082 0.000 1.306 109 L HN 0.447 nan 8.230 nan 0.000 0.430 110 S N -0.852 114.826 115.700 -0.036 0.000 2.587 110 S HA 0.043 4.513 4.470 0.000 0.000 0.260 110 S C 0.527 175.111 174.600 -0.026 0.000 1.353 110 S CA -0.568 57.616 58.200 -0.026 0.000 0.995 110 S CB 0.754 63.942 63.200 -0.019 0.000 0.912 110 S HN 0.633 nan 8.310 nan 0.000 0.568 111 D N 0.708 121.096 120.400 -0.021 0.000 2.117 111 D HA -0.122 4.518 4.640 0.000 0.000 0.197 111 D C 1.782 178.071 176.300 -0.017 0.000 0.987 111 D CA 1.558 55.546 54.000 -0.019 0.000 0.829 111 D CB -0.321 40.470 40.800 -0.015 0.000 0.961 111 D HN 0.748 nan 8.370 nan 0.000 0.460 112 E N 1.107 121.298 120.200 -0.014 0.000 2.077 112 E HA -0.158 4.192 4.350 0.000 0.000 0.193 112 E C 1.390 177.983 176.600 -0.012 0.000 0.989 112 E CA 1.203 57.596 56.400 -0.011 0.000 0.800 112 E CB -0.112 29.582 29.700 -0.009 0.000 0.746 112 E HN 0.103 nan 8.360 nan 0.000 0.452 113 D N -0.642 119.748 120.400 -0.016 0.000 2.144 113 D HA -0.055 4.585 4.640 0.000 0.000 0.200 113 D C 1.633 177.920 176.300 -0.021 0.000 0.978 113 D CA 1.394 55.383 54.000 -0.017 0.000 0.833 113 D CB -0.339 40.447 40.800 -0.023 0.000 0.961 113 D HN 0.295 nan 8.370 nan 0.000 0.470 114 A N 0.353 123.156 122.820 -0.028 0.000 1.968 114 A HA -0.115 4.205 4.320 0.000 0.000 0.217 114 A C 2.135 179.707 177.584 -0.021 0.000 1.169 114 A CA 1.068 53.085 52.037 -0.032 0.000 0.638 114 A CB -0.322 18.655 19.000 -0.038 0.000 0.812 114 A HN 0.088 nan 8.150 nan 0.000 0.446 115 R N -0.279 120.212 120.500 -0.014 0.000 2.062 115 R HA 0.025 4.365 4.340 0.000 0.000 0.229 115 R C 1.847 178.148 176.300 0.002 0.000 1.128 115 R CA 1.287 57.383 56.100 -0.006 0.000 0.960 115 R CB -0.312 29.984 30.300 -0.006 0.000 0.855 115 R HN 0.505 nan 8.270 nan 0.000 0.432 116 L N 0.667 121.891 121.223 0.001 0.000 2.141 116 L HA -0.146 4.194 4.340 0.000 0.000 0.209 116 L C 2.403 179.282 176.870 0.016 0.000 1.094 116 L CA 0.446 55.291 54.840 0.008 0.000 0.763 116 L CB -0.390 41.672 42.059 0.005 0.000 0.908 116 L HN 0.271 nan 8.230 nan 0.000 0.437 117 L N -0.424 120.804 121.223 0.009 0.000 2.056 117 L HA -0.145 4.195 4.340 0.000 0.000 0.207 117 L C 2.409 179.298 176.870 0.031 0.000 1.078 117 L CA 1.922 56.770 54.840 0.014 0.000 0.749 117 L CB -0.631 41.422 42.059 -0.009 0.000 0.901 117 L HN 0.067 nan 8.230 nan 0.000 0.433 118 T N -0.936 113.629 114.554 0.017 0.000 2.867 118 T HA -0.212 4.138 4.350 0.000 0.000 0.268 118 T C 1.728 176.477 174.700 0.081 0.000 1.057 118 T CA 1.553 63.675 62.100 0.036 0.000 1.136 118 T CB -0.060 68.814 68.868 0.011 0.000 0.874 118 T HN 0.483 nan 8.240 nan 0.000 0.466 119 Q N 0.884 120.715 119.800 0.051 0.000 1.990 119 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 119 Q C 2.524 178.557 176.000 0.055 0.000 0.980 119 Q CA 1.272 57.102 55.803 0.044 0.000 0.832 119 Q CB -0.103 28.649 28.738 0.024 0.000 0.897 119 Q HN 0.351 nan 8.270 nan 0.000 0.427 120 R N -0.321 120.214 120.500 0.058 0.000 2.113 120 R HA -0.258 4.082 4.340 0.000 0.000 0.244 120 R C 2.459 178.804 176.300 0.075 0.000 1.142 120 R CA 2.043 58.179 56.100 0.059 0.000 0.953 120 R CB -0.630 29.706 30.300 0.059 0.000 0.860 120 R HN 0.523 nan 8.270 nan 0.000 0.438 121 H N 0.078 119.149 119.070 0.002 0.000 2.457 121 H HA -0.079 4.477 4.556 0.000 0.000 0.294 121 H C 2.011 177.338 175.328 -0.000 0.000 1.064 121 H CA 1.538 57.585 56.048 -0.001 0.000 1.330 121 H CB 0.087 29.846 29.762 -0.005 0.000 1.395 121 H HN 0.235 nan 8.280 nan 0.000 0.541 122 R N 0.289 120.807 120.500 0.029 0.000 2.075 122 R HA -0.026 4.314 4.340 0.000 0.000 0.220 122 R C 2.256 178.523 176.300 -0.054 0.000 1.118 122 R CA 1.002 57.087 56.100 -0.025 0.000 0.986 122 R CB 0.060 30.386 30.300 0.044 0.000 0.884 122 R HN 0.153 nan 8.270 nan 0.000 0.439 123 V N 0.792 120.694 119.914 -0.019 0.000 2.379 123 V HA 0.007 4.127 4.120 0.000 0.000 0.245 123 V C 1.614 177.699 176.094 -0.015 0.000 1.044 123 V CA 1.354 63.646 62.300 -0.012 0.000 1.036 123 V CB -0.960 30.866 31.823 0.006 0.000 0.664 123 V HN 0.773 nan 8.190 nan 0.000 0.453 124 G N 1.249 110.038 108.800 -0.018 0.000 2.574 124 G HA2 -0.300 3.660 3.960 0.000 0.000 0.282 124 G HA3 -0.300 3.660 3.960 0.000 0.000 0.282 124 G C -0.106 174.820 174.900 0.042 0.000 1.257 124 G CA 0.667 45.759 45.100 -0.014 0.000 0.956 124 G HN 0.930 nan 8.290 nan 0.000 0.560 125 K N -1.155 119.260 120.400 0.025 0.000 2.642 125 K HA 0.614 4.934 4.320 0.000 0.000 0.290 125 K C -3.134 173.393 176.600 -0.122 0.000 1.006 125 K CA -1.191 55.128 56.287 0.053 0.000 0.869 125 K CB 1.372 33.971 32.500 0.166 0.000 1.499 125 K HN 0.666 nan 8.250 nan 0.000 0.403 126 P HA 0.115 nan 4.420 nan 0.000 0.274 126 P C -0.041 176.924 177.300 -0.558 0.000 1.246 126 P CA -0.325 62.425 63.100 -0.584 0.000 0.795 126 P CB 0.880 32.007 31.700 -0.954 0.000 1.006 127 Q N -0.187 119.407 119.800 -0.344 0.000 2.135 127 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 127 Q C -0.002 175.966 176.000 -0.053 0.000 0.981 127 Q CA 0.830 56.542 55.803 -0.151 0.000 0.856 127 Q CB -0.469 28.221 28.738 -0.080 0.000 0.902 127 Q HN 0.456 nan 8.270 nan 0.000 0.425 128 F N 0.726 120.585 119.950 -0.152 0.000 3.039 128 F HA -0.216 4.311 4.527 0.000 0.000 0.287 128 F C -0.221 175.639 175.800 0.101 0.000 0.956 128 F CA -0.423 57.440 58.000 -0.228 0.000 0.971 128 F CB -1.416 37.285 39.000 -0.499 0.000 0.943 128 F HN 0.140 nan 8.300 nan 0.000 0.766 129 N N 0.964 119.856 118.700 0.321 0.000 2.508 129 N HA 0.323 5.063 4.740 0.000 0.000 0.285 129 N C 0.326 176.105 175.510 0.448 0.000 1.144 129 N CA -0.760 52.448 53.050 0.264 0.000 0.978 129 N CB 0.927 39.357 38.487 -0.094 0.000 1.180 129 N HN 0.315 nan 8.380 nan 0.000 0.484 130 R N 0.991 121.640 120.500 0.250 0.000 2.640 130 R HA -0.080 4.260 4.340 0.000 0.000 0.270 130 R C 0.380 176.769 176.300 0.148 0.000 1.024 130 R CA -0.116 56.001 56.100 0.028 0.000 1.085 130 R CB 0.418 30.681 30.300 -0.061 0.000 0.963 130 R HN 0.571 nan 8.270 nan 0.000 0.426 131 Q N 3.303 123.103 119.800 0.000 0.000 2.286 131 Q HA -0.118 4.222 4.340 0.000 0.000 0.290 131 Q C -0.755 175.279 176.000 0.057 0.000 1.049 131 Q CA 0.284 56.129 55.803 0.069 0.000 0.923 131 Q CB 0.558 29.293 28.738 -0.004 0.000 1.183 131 Q HN 0.721 nan 8.270 nan 0.000 0.383 132 D N 0.939 121.384 120.400 0.075 0.000 3.039 132 D HA -0.268 4.372 4.640 0.000 0.000 0.222 132 D C 0.911 177.075 176.300 -0.228 0.000 1.179 132 D CA 1.540 55.438 54.000 -0.171 0.000 0.880 132 D CB -1.495 39.205 40.800 -0.166 0.000 1.115 132 D HN 0.963 nan 8.370 nan 0.000 0.416 133 H N 0.076 119.162 119.070 0.027 0.000 2.457 133 H HA -0.170 4.386 4.556 0.000 0.000 0.297 133 H C 1.773 177.109 175.328 0.013 0.000 1.092 133 H CA 1.987 58.048 56.048 0.021 0.000 1.309 133 H CB -0.637 29.169 29.762 0.074 0.000 1.382 133 H HN 0.656 nan 8.280 nan 0.000 0.535 134 H N 0.215 118.773 119.070 -0.852 0.000 2.547 134 H HA 0.198 4.754 4.556 0.000 0.000 0.272 134 H C 1.751 176.954 175.328 -0.209 0.000 0.989 134 H CA 0.429 56.170 56.048 -0.512 0.000 1.214 134 H CB 0.041 29.493 29.762 -0.517 0.000 1.389 134 H HN 0.253 nan 8.280 nan 0.000 0.577 135 K N -0.424 119.559 120.400 -0.696 0.000 2.361 135 K HA 0.090 4.410 4.320 0.000 0.000 0.196 135 K C -0.015 176.462 176.600 -0.204 0.000 1.039 135 K CA 0.328 56.358 56.287 -0.428 0.000 1.001 135 K CB 0.488 32.712 32.500 -0.460 0.000 0.795 135 K HN -0.003 nan 8.250 nan 0.000 0.495 136 K N 0.549 120.854 120.400 -0.158 0.000 2.565 136 K HA 0.183 4.503 4.320 0.000 0.000 0.249 136 K C -0.194 176.384 176.600 -0.037 0.000 0.958 136 K CA -0.239 56.000 56.287 -0.081 0.000 0.806 136 K CB 1.250 33.705 32.500 -0.074 0.000 1.194 136 K HN -0.262 nan 8.250 nan 0.000 0.434 137 K N 1.630 122.018 120.400 -0.019 0.000 2.152 137 K HA -0.194 4.126 4.320 0.000 0.000 0.206 137 K C 1.219 177.825 176.600 0.009 0.000 1.048 137 K CA 1.721 58.011 56.287 0.005 0.000 0.933 137 K CB 0.059 32.562 32.500 0.005 0.000 0.721 137 K HN 0.520 nan 8.250 nan 0.000 0.447 138 R N 0.295 120.794 120.500 -0.003 0.000 2.339 138 R HA 0.036 4.376 4.340 0.000 0.000 0.199 138 R C 0.013 176.314 176.300 0.001 0.000 1.018 138 R CA 0.317 56.416 56.100 -0.002 0.000 1.036 138 R CB 0.050 30.345 30.300 -0.009 0.000 0.899 138 R HN -0.165 nan 8.270 nan 0.000 0.473 139 V N 2.705 122.623 119.914 0.007 0.000 2.311 139 V HA 0.175 4.295 4.120 0.000 0.000 0.275 139 V C 0.273 176.404 176.094 0.063 0.000 1.022 139 V CA -0.696 61.614 62.300 0.018 0.000 0.830 139 V CB 1.171 32.995 31.823 0.002 0.000 1.012 139 V HN 0.457 nan 8.190 nan 0.000 0.452 140 S N 3.138 118.867 115.700 0.047 0.000 2.624 140 S HA 0.127 4.597 4.470 0.000 0.000 0.263 140 S C 1.291 175.924 174.600 0.055 0.000 1.287 140 S CA 0.373 58.606 58.200 0.055 0.000 0.990 140 S CB 1.300 64.515 63.200 0.024 0.000 0.950 140 S HN 0.608 nan 8.310 nan 0.000 0.561 141 T N 0.973 115.518 114.554 -0.016 0.000 2.915 141 T HA 0.014 4.364 4.350 0.000 0.000 0.269 141 T C 1.071 175.747 174.700 -0.040 0.000 1.071 141 T CA 1.182 63.181 62.100 -0.168 0.000 1.132 141 T CB -0.657 68.063 68.868 -0.247 0.000 0.878 141 T HN 0.783 nan 8.240 nan 0.000 0.479 142 S N 1.768 117.473 115.700 0.009 0.000 2.626 142 S HA -0.064 4.406 4.470 0.000 0.000 0.303 142 S C -0.129 174.529 174.600 0.096 0.000 1.256 142 S CA -0.532 57.702 58.200 0.058 0.000 1.069 142 S CB -0.183 63.038 63.200 0.035 0.000 0.807 142 S HN 0.489 nan 8.310 nan 0.000 0.500 143 W N 6.888 128.177 121.300 -0.017 0.000 2.264 143 W HA 0.236 4.896 4.660 0.000 0.000 0.331 143 W C -0.272 176.243 176.519 -0.007 0.000 1.364 143 W CA -0.357 56.984 57.345 -0.007 0.000 1.253 143 W CB 0.360 29.808 29.460 -0.020 0.000 1.215 143 W HN 0.607 nan 8.180 nan 0.000 0.561 144 R N 5.168 125.066 120.500 -1.003 0.000 2.621 144 R HA 0.161 4.501 4.340 0.000 0.000 0.284 144 R C -0.421 175.206 176.300 -1.121 0.000 0.998 144 R CA -1.107 54.545 56.100 -0.747 0.000 0.895 144 R CB 2.113 32.182 30.300 -0.385 0.000 1.195 144 R HN 0.534 nan 8.270 nan 0.000 0.450 145 K N 4.288 124.368 120.400 -0.533 0.000 2.484 145 K HA 0.076 4.396 4.320 0.000 0.000 0.280 145 K C -1.896 174.547 176.600 -0.263 0.000 1.013 145 K CA -0.885 55.260 56.287 -0.236 0.000 1.029 145 K CB 0.471 32.979 32.500 0.014 0.000 0.902 145 K HN 0.231 nan 8.250 nan 0.000 0.481 146 P HA 0.076 nan 4.420 nan 0.000 0.276 146 P C -0.626 176.639 177.300 -0.058 0.000 1.253 146 P CA -0.090 62.928 63.100 -0.138 0.000 0.766 146 P CB 0.903 32.561 31.700 -0.070 0.000 0.845 147 R N 2.073 122.536 120.500 -0.061 0.000 2.308 147 R HA 0.140 4.480 4.340 0.000 0.000 0.202 147 R C 1.302 177.589 176.300 -0.020 0.000 0.898 147 R CA -0.061 56.020 56.100 -0.032 0.000 1.046 147 R CB -0.066 30.212 30.300 -0.037 0.000 1.026 147 R HN 0.529 nan 8.270 nan 0.000 0.512 148 G N 1.899 110.684 108.800 -0.025 0.000 2.265 148 G HA2 -0.117 3.843 3.960 0.000 0.000 0.240 148 G HA3 -0.117 3.843 3.960 0.000 0.000 0.240 148 G C 0.781 175.679 174.900 -0.004 0.000 1.270 148 G CA -0.238 44.853 45.100 -0.016 0.000 0.901 148 G HN 0.106 nan 8.290 nan 0.000 0.507 149 Q N 1.450 121.249 119.800 -0.003 0.000 2.135 149 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 149 Q C 2.381 178.385 176.000 0.006 0.000 0.981 149 Q CA 1.193 56.998 55.803 0.003 0.000 0.856 149 Q CB -0.063 28.676 28.738 0.002 0.000 0.902 149 Q HN 0.718 nan 8.270 nan 0.000 0.425 150 L N 0.213 121.438 121.223 0.004 0.000 2.640 150 L HA 0.179 4.519 4.340 0.000 0.000 0.230 150 L C 0.870 177.745 176.870 0.009 0.000 1.123 150 L CA -0.388 54.456 54.840 0.006 0.000 0.900 150 L CB 0.333 42.394 42.059 0.003 0.000 1.146 150 L HN -0.105 nan 8.230 nan 0.000 0.484 151 S N 0.849 116.554 115.700 0.007 0.000 2.626 151 S HA -0.056 4.414 4.470 0.000 0.000 0.303 151 S C 1.478 176.092 174.600 0.023 0.000 1.256 151 S CA -0.225 57.980 58.200 0.010 0.000 1.069 151 S CB 0.455 63.658 63.200 0.005 0.000 0.807 151 S HN 0.166 nan 8.310 nan 0.000 0.500 152 K N 4.158 124.574 120.400 0.026 0.000 2.097 152 K HA -0.118 4.202 4.320 0.000 0.000 0.205 152 K C 2.092 178.724 176.600 0.053 0.000 1.050 152 K CA 1.427 57.735 56.287 0.036 0.000 0.938 152 K CB -0.512 32.009 32.500 0.034 0.000 0.718 152 K HN 0.831 nan 8.250 nan 0.000 0.442 153 Q N 0.952 120.789 119.800 0.062 0.000 2.046 153 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 153 Q C 2.317 178.379 176.000 0.103 0.000 0.975 153 Q CA 1.115 56.976 55.803 0.095 0.000 0.836 153 Q CB 0.044 28.851 28.738 0.114 0.000 0.896 153 Q HN 0.171 nan 8.270 nan 0.000 0.428 154 R N 0.253 120.799 120.500 0.077 0.000 2.091 154 R HA -0.148 4.192 4.340 0.000 0.000 0.238 154 R C 1.919 178.264 176.300 0.074 0.000 1.136 154 R CA 1.642 57.789 56.100 0.078 0.000 0.959 154 R CB -0.034 30.293 30.300 0.046 0.000 0.856 154 R HN 0.190 nan 8.270 nan 0.000 0.437 155 R N -0.892 119.643 120.500 0.059 0.000 2.316 155 R HA 0.025 4.365 4.340 0.000 0.000 0.202 155 R C 0.842 177.178 176.300 0.060 0.000 1.029 155 R CA 0.596 56.727 56.100 0.052 0.000 1.018 155 R CB 0.185 30.508 30.300 0.039 0.000 0.888 155 R HN 0.541 nan 8.270 nan 0.000 0.471 156 G N 1.538 110.383 108.800 0.075 0.000 2.198 156 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 156 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 156 G C 0.078 175.017 174.900 0.065 0.000 1.042 156 G CA -0.293 44.855 45.100 0.081 0.000 0.791 156 G HN 0.259 nan 8.290 nan 0.000 0.502 157 I N 0.676 121.281 120.570 0.057 0.000 2.517 157 I HA 0.101 4.271 4.170 0.000 0.000 0.285 157 I C 1.274 177.418 176.117 0.045 0.000 1.106 157 I CA -0.192 61.135 61.300 0.045 0.000 1.402 157 I CB 0.824 38.847 38.000 0.038 0.000 1.399 157 I HN 0.191 nan 8.210 nan 0.000 0.535 158 K N 5.855 126.277 120.400 0.037 0.000 2.466 158 K HA 0.046 4.366 4.320 0.000 0.000 0.278 158 K C 0.939 177.554 176.600 0.026 0.000 1.048 158 K CA 1.113 57.420 56.287 0.032 0.000 1.088 158 K CB 0.106 32.620 32.500 0.024 0.000 0.884 158 K HN 0.963 nan 8.250 nan 0.000 0.478 159 G N 4.077 112.892 108.800 0.025 0.000 2.253 159 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 159 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 159 G C 0.455 175.369 174.900 0.024 0.000 0.997 159 G CA -0.258 44.852 45.100 0.016 0.000 0.640 159 G HN 0.580 nan 8.290 nan 0.000 0.496 160 K N 1.542 121.967 120.400 0.043 0.000 2.469 160 K HA 0.471 4.791 4.320 0.000 0.000 0.201 160 K C 1.165 177.815 176.600 0.085 0.000 1.028 160 K CA 0.691 57.016 56.287 0.063 0.000 1.170 160 K CB -0.071 32.471 32.500 0.070 0.000 0.874 160 K HN 1.736 nan 8.250 nan 0.000 0.507 161 G N 1.669 110.503 108.800 0.057 0.000 2.722 161 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 161 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 161 G C -1.000 173.942 174.900 0.070 0.000 1.282 161 G CA -0.863 44.266 45.100 0.048 0.000 0.817 161 G HN 0.179 nan 8.290 nan 0.000 0.605 162 D N 0.408 120.787 120.400 -0.035 0.000 2.372 162 D HA 0.440 5.080 4.640 0.000 0.000 0.243 162 D C 0.579 176.950 176.300 0.120 0.000 1.121 162 D CA 0.646 54.645 54.000 -0.002 0.000 0.898 162 D CB 1.247 41.914 40.800 -0.222 0.000 1.202 162 D HN 0.330 nan 8.370 nan 0.000 0.428 163 T N 1.225 115.911 114.554 0.219 0.000 2.767 163 T HA 0.189 4.539 4.350 0.000 0.000 0.288 163 T C 0.228 174.946 174.700 0.031 0.000 0.963 163 T CA -0.604 61.643 62.100 0.244 0.000 1.019 163 T CB 0.906 69.951 68.868 0.295 0.000 0.923 163 T HN 0.014 nan 8.240 nan 0.000 0.468 164 V N 5.887 125.518 119.914 -0.471 0.000 2.625 164 V HA 0.039 4.159 4.120 0.000 0.000 0.305 164 V C 0.544 176.511 176.094 -0.211 0.000 1.055 164 V CA 0.936 62.761 62.300 -0.792 0.000 1.209 164 V CB -0.208 30.978 31.823 -1.061 0.000 0.877 164 V HN 0.843 nan 8.190 nan 0.000 0.489 165 E N 2.600 122.776 120.200 -0.039 0.000 2.390 165 E HA 0.541 4.891 4.350 0.000 0.000 0.277 165 E C 0.618 177.291 176.600 0.121 0.000 0.939 165 E CA -0.332 56.141 56.400 0.121 0.000 0.769 165 E CB 1.932 31.783 29.700 0.252 0.000 1.251 165 E HN 0.534 nan 8.360 nan 0.000 0.450 166 A N 1.710 124.561 122.820 0.052 0.000 2.024 166 A HA -0.146 4.174 4.320 0.000 0.000 0.220 166 A C 1.910 179.518 177.584 0.039 0.000 1.164 166 A CA 2.085 54.140 52.037 0.029 0.000 0.643 166 A CB -0.933 18.073 19.000 0.010 0.000 0.806 166 A HN 0.739 nan 8.150 nan 0.000 0.451 167 G N -1.650 107.165 108.800 0.025 0.000 2.479 167 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 167 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 167 G C 1.085 175.901 174.900 -0.141 0.000 1.115 167 G CA 0.955 46.005 45.100 -0.084 0.000 0.757 167 G HN 0.509 nan 8.290 nan 0.000 0.560 168 F N 0.567 120.518 119.950 0.002 0.000 2.789 168 F HA 0.315 4.842 4.527 0.000 0.000 0.300 168 F C 1.544 177.346 175.800 0.003 0.000 1.132 168 F CA -0.360 57.661 58.000 0.034 0.000 1.404 168 F CB 0.187 39.256 39.000 0.114 0.000 1.114 168 F HN -0.187 nan 8.300 nan 0.000 0.584 169 R N 1.421 121.991 120.500 0.116 0.000 2.697 169 R HA 0.016 4.356 4.340 0.000 0.000 0.265 169 R C 0.706 177.036 176.300 0.050 0.000 1.009 169 R CA 0.199 56.334 56.100 0.057 0.000 1.099 169 R CB 0.190 30.503 30.300 0.022 0.000 0.965 169 R HN 0.203 nan 8.270 nan 0.000 0.428 170 S N 2.591 118.316 115.700 0.042 0.000 2.632 170 S HA 0.411 4.881 4.470 0.000 0.000 0.267 170 S C -2.349 172.264 174.600 0.022 0.000 1.276 170 S CA -1.388 56.834 58.200 0.036 0.000 0.998 170 S CB 0.823 64.045 63.200 0.037 0.000 0.953 170 S HN 0.293 nan 8.310 nan 0.000 0.547 171 P HA 0.195 nan 4.420 nan 0.000 0.267 171 P C 0.737 178.044 177.300 0.012 0.000 1.205 171 P CA -0.058 63.048 63.100 0.012 0.000 0.765 171 P CB 0.182 31.888 31.700 0.011 0.000 0.828 172 T N 2.775 117.334 114.554 0.008 0.000 2.624 172 T HA -0.272 4.078 4.350 0.000 0.000 0.268 172 T C 1.744 176.451 174.700 0.010 0.000 1.041 172 T CA 2.202 64.307 62.100 0.009 0.000 1.159 172 T CB -0.671 68.201 68.868 0.006 0.000 0.863 172 T HN 0.502 nan 8.240 nan 0.000 0.434 173 A N -0.058 122.767 122.820 0.008 0.000 2.186 173 A HA 0.052 4.372 4.320 0.000 0.000 0.219 173 A C 2.141 179.731 177.584 0.010 0.000 1.159 173 A CA 1.157 53.198 52.037 0.007 0.000 0.680 173 A CB -0.238 18.764 19.000 0.003 0.000 0.787 173 A HN 0.427 nan 8.150 nan 0.000 0.467 174 V N -1.612 118.310 119.914 0.014 0.000 3.426 174 V HA 0.140 4.260 4.120 0.000 0.000 0.279 174 V C 0.943 177.053 176.094 0.026 0.000 1.544 174 V CA -0.248 62.064 62.300 0.019 0.000 1.017 174 V CB -0.204 31.630 31.823 0.017 0.000 0.821 174 V HN 0.554 nan 8.190 nan 0.000 0.432 175 R N 1.378 121.893 120.500 0.024 0.000 2.501 175 R HA 0.229 4.569 4.340 0.000 0.000 0.319 175 R C 1.300 177.618 176.300 0.030 0.000 0.913 175 R CA 1.454 57.569 56.100 0.025 0.000 1.104 175 R CB -0.248 30.064 30.300 0.019 0.000 0.901 175 R HN 0.534 nan 8.270 nan 0.000 0.407 176 G N 3.223 112.043 108.800 0.034 0.000 2.194 176 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 176 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 176 G C -0.132 174.804 174.900 0.061 0.000 0.987 176 G CA 0.039 45.163 45.100 0.041 0.000 0.635 176 G HN 0.574 nan 8.290 nan 0.000 0.520 177 K N 0.964 121.402 120.400 0.064 0.000 2.295 177 K HA 0.289 4.609 4.320 0.000 0.000 0.270 177 K C 0.610 177.281 176.600 0.119 0.000 1.011 177 K CA -0.652 55.694 56.287 0.098 0.000 0.953 177 K CB 0.537 33.084 32.500 0.078 0.000 0.956 177 K HN 0.398 nan 8.250 nan 0.000 0.477 178 H N 4.218 123.336 119.070 0.079 0.000 2.852 178 H HA 0.004 4.560 4.556 0.000 0.000 0.362 178 H C -1.626 173.746 175.328 0.073 0.000 1.122 178 H CA -1.208 54.890 56.048 0.084 0.000 1.419 178 H CB 1.111 30.945 29.762 0.120 0.000 1.401 178 H HN 0.412 nan 8.280 nan 0.000 0.609 179 P HA -0.162 nan 4.420 nan 0.000 0.223 179 P C 1.283 178.621 177.300 0.064 0.000 1.144 179 P CA 1.503 64.546 63.100 -0.095 0.000 0.783 179 P CB 0.083 31.685 31.700 -0.163 0.000 0.771 180 S N -1.355 114.549 115.700 0.339 0.000 2.453 180 S HA 0.139 4.609 4.470 0.000 0.000 0.231 180 S C 1.807 176.449 174.600 0.071 0.000 1.005 180 S CA 1.190 59.547 58.200 0.263 0.000 0.949 180 S CB -1.038 62.416 63.200 0.424 0.000 0.774 180 S HN 0.325 nan 8.310 nan 0.000 0.510 181 G N -0.193 108.661 108.800 0.089 0.000 2.284 181 G HA2 -0.142 3.818 3.960 0.000 0.000 0.201 181 G HA3 -0.142 3.818 3.960 0.000 0.000 0.201 181 G C -0.011 174.852 174.900 -0.062 0.000 0.998 181 G CA -0.339 44.731 45.100 -0.049 0.000 0.651 181 G HN 0.461 nan 8.290 nan 0.000 0.489 182 F N 2.044 122.030 119.950 0.059 0.000 2.496 182 F HA 0.482 5.009 4.527 0.000 0.000 0.344 182 F C 0.993 176.818 175.800 0.043 0.000 1.155 182 F CA -0.021 57.992 58.000 0.022 0.000 1.302 182 F CB 0.638 39.615 39.000 -0.039 0.000 1.159 182 F HN -0.102 nan 8.300 nan 0.000 0.595 183 E N 2.189 122.548 120.200 0.265 0.000 2.216 183 E HA 0.168 4.518 4.350 0.000 0.000 0.279 183 E C -0.631 176.046 176.600 0.129 0.000 0.997 183 E CA -0.400 56.093 56.400 0.154 0.000 0.817 183 E CB 1.295 31.058 29.700 0.105 0.000 1.096 183 E HN 0.574 nan 8.360 nan 0.000 0.393 184 E N 1.107 121.362 120.200 0.091 0.000 2.301 184 E HA 0.333 4.683 4.350 0.000 0.000 0.275 184 E C -0.700 175.905 176.600 0.008 0.000 1.030 184 E CA -0.569 55.852 56.400 0.035 0.000 0.852 184 E CB 1.751 31.480 29.700 0.048 0.000 1.060 184 E HN 0.082 nan 8.360 nan 0.000 0.401 185 V N 3.301 123.197 119.914 -0.030 0.000 2.443 185 V HA 0.226 4.346 4.120 0.000 0.000 0.293 185 V C -0.139 175.913 176.094 -0.070 0.000 1.021 185 V CA -0.826 61.453 62.300 -0.036 0.000 0.848 185 V CB 1.486 33.286 31.823 -0.037 0.000 0.998 185 V HN 0.549 nan 8.190 nan 0.000 0.424 186 R N 3.534 123.992 120.500 -0.071 0.000 2.370 186 R HA 0.454 4.794 4.340 0.000 0.000 0.309 186 R C -0.908 175.249 176.300 -0.238 0.000 1.059 186 R CA 0.298 56.310 56.100 -0.147 0.000 0.981 186 R CB 0.950 31.192 30.300 -0.098 0.000 0.972 186 R HN 0.516 nan 8.270 nan 0.000 0.437 187 V N 5.904 125.625 119.914 -0.322 0.000 2.540 187 V HA 0.330 4.450 4.120 0.000 0.000 0.302 187 V C -0.205 175.646 176.094 -0.406 0.000 1.035 187 V CA -0.382 61.748 62.300 -0.283 0.000 0.873 187 V CB 1.745 33.484 31.823 -0.141 0.000 0.992 187 V HN 0.990 nan 8.190 nan 0.000 0.428 188 H N 5.698 124.763 119.070 -0.009 0.000 2.885 188 H HA 0.312 4.868 4.556 0.000 0.000 0.260 188 H C 0.424 175.747 175.328 -0.008 0.000 0.985 188 H CA 0.524 56.569 56.048 -0.006 0.000 1.210 188 H CB 0.723 30.482 29.762 -0.004 0.000 1.466 188 H HN 0.821 nan 8.280 nan 0.000 0.493 189 N N -1.118 117.629 118.700 0.078 0.000 3.308 189 N HA 0.036 4.776 4.740 0.000 0.000 0.276 189 N C 0.365 175.883 175.510 0.014 0.000 1.533 189 N CA -0.490 52.586 53.050 0.043 0.000 0.878 189 N CB 1.701 40.218 38.487 0.050 0.000 1.566 189 N HN -0.260 nan 8.380 nan 0.000 0.546 190 V N 0.679 120.597 119.914 0.008 0.000 2.358 190 V HA -0.189 3.931 4.120 0.000 0.000 0.246 190 V C 1.582 177.675 176.094 -0.000 0.000 1.047 190 V CA 1.824 64.123 62.300 -0.002 0.000 1.035 190 V CB -0.763 31.058 31.823 -0.003 0.000 0.658 190 V HN 0.648 nan 8.190 nan 0.000 0.452 191 D N 0.105 120.510 120.400 0.008 0.000 2.309 191 D HA -0.162 4.478 4.640 0.000 0.000 0.212 191 D C 1.552 177.858 176.300 0.011 0.000 0.968 191 D CA 1.098 55.104 54.000 0.009 0.000 0.882 191 D CB -0.142 40.666 40.800 0.013 0.000 0.918 191 D HN 0.464 nan 8.370 nan 0.000 0.503 192 D N 0.267 120.676 120.400 0.015 0.000 2.317 192 D HA -0.001 4.639 4.640 0.000 0.000 0.211 192 D C 2.205 178.500 176.300 -0.008 0.000 0.966 192 D CA 0.076 54.084 54.000 0.013 0.000 0.876 192 D CB 0.150 40.963 40.800 0.021 0.000 0.927 192 D HN 0.281 nan 8.370 nan 0.000 0.519 193 L N 0.520 121.734 121.223 -0.015 0.000 2.376 193 L HA -0.002 4.338 4.340 0.000 0.000 0.219 193 L C 1.157 178.017 176.870 -0.017 0.000 1.133 193 L CA 0.329 55.154 54.840 -0.025 0.000 0.816 193 L CB -0.102 41.940 42.059 -0.029 0.000 0.933 193 L HN -0.085 nan 8.230 nan 0.000 0.449 194 E N 0.216 120.412 120.200 -0.008 0.000 2.299 194 E HA 0.231 4.581 4.350 0.000 0.000 0.272 194 E C 0.888 177.488 176.600 -0.002 0.000 1.043 194 E CA 0.665 57.063 56.400 -0.004 0.000 0.895 194 E CB 0.411 30.110 29.700 -0.001 0.000 1.011 194 E HN 0.276 nan 8.360 nan 0.000 0.432 195 G N 2.888 111.687 108.800 -0.001 0.000 2.176 195 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 195 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 195 G C -0.020 174.882 174.900 0.002 0.000 0.986 195 G CA -0.007 45.094 45.100 0.002 0.000 0.643 195 G HN 0.507 nan 8.290 nan 0.000 0.522 196 V N 1.718 121.629 119.914 -0.004 0.000 2.432 196 V HA 0.481 4.601 4.120 0.000 0.000 0.275 196 V C 0.105 176.200 176.094 0.001 0.000 1.043 196 V CA -0.181 62.115 62.300 -0.006 0.000 0.925 196 V CB 1.690 33.498 31.823 -0.024 0.000 0.985 196 V HN 0.362 nan 8.190 nan 0.000 0.466 197 D N 4.196 124.606 120.400 0.017 0.000 2.411 197 D HA 0.254 4.894 4.640 0.000 0.000 0.225 197 D C 1.303 177.634 176.300 0.052 0.000 1.156 197 D CA -0.021 53.997 54.000 0.031 0.000 0.874 197 D CB 1.454 42.277 40.800 0.039 0.000 1.034 197 D HN 0.577 nan 8.370 nan 0.000 0.502 198 G N 3.256 112.077 108.800 0.035 0.000 2.653 198 G HA2 -0.209 3.751 3.960 0.000 0.000 0.212 198 G HA3 -0.209 3.751 3.960 0.000 0.000 0.212 198 G C 0.963 175.963 174.900 0.167 0.000 1.138 198 G CA 0.196 45.323 45.100 0.044 0.000 0.782 198 G HN 0.501 nan 8.290 nan 0.000 0.535 199 D N -0.792 119.700 120.400 0.153 0.000 2.301 199 D HA 0.032 4.672 4.640 0.000 0.000 0.206 199 D C 2.014 178.421 176.300 0.178 0.000 0.979 199 D CA 0.778 54.873 54.000 0.157 0.000 0.874 199 D CB 0.425 41.266 40.800 0.067 0.000 0.968 199 D HN 0.193 nan 8.370 nan 0.000 0.510 200 T N -0.065 114.607 114.554 0.197 0.000 2.955 200 T HA 0.119 4.469 4.350 0.000 0.000 0.251 200 T C 0.210 175.112 174.700 0.337 0.000 1.002 200 T CA 0.060 62.258 62.100 0.165 0.000 0.970 200 T CB 1.248 70.163 68.868 0.078 0.000 1.091 200 T HN 0.015 nan 8.240 nan 0.000 0.495 201 E N 0.507 120.903 120.200 0.327 0.000 2.288 201 E HA 0.739 5.089 4.350 0.000 0.000 0.268 201 E C -1.104 175.425 176.600 -0.119 0.000 0.885 201 E CA -0.863 55.659 56.400 0.204 0.000 0.767 201 E CB 2.345 32.085 29.700 0.067 0.000 1.220 201 E HN 0.213 nan 8.360 nan 0.000 0.427 202 A N 1.583 124.201 122.820 -0.336 0.000 2.356 202 A HA 0.654 4.974 4.320 0.000 0.000 0.323 202 A C -1.026 176.380 177.584 -0.298 0.000 1.119 202 A CA -0.672 50.983 52.037 -0.636 0.000 0.790 202 A CB 1.712 20.134 19.000 -0.964 0.000 1.273 202 A HN 0.375 nan 8.150 nan 0.000 0.452 203 V N 1.063 120.819 119.914 -0.264 0.000 2.630 203 V HA 0.713 4.833 4.120 0.000 0.000 0.305 203 V C -0.080 175.923 176.094 -0.152 0.000 1.046 203 V CA -0.730 61.468 62.300 -0.170 0.000 0.934 203 V CB 1.590 33.328 31.823 -0.141 0.000 1.003 203 V HN 0.926 nan 8.190 nan 0.000 0.451 204 R N 5.687 126.114 120.500 -0.121 0.000 2.422 204 R HA 0.524 4.864 4.340 0.000 0.000 0.307 204 R C -0.986 175.246 176.300 -0.114 0.000 1.004 204 R CA -0.554 55.487 56.100 -0.099 0.000 0.882 204 R CB 0.971 31.231 30.300 -0.066 0.000 1.164 204 R HN 0.751 nan 8.270 nan 0.000 0.489 205 I N 4.223 124.735 120.570 -0.096 0.000 2.517 205 I HA 0.136 4.306 4.170 0.000 0.000 0.285 205 I C 0.956 177.024 176.117 -0.083 0.000 1.106 205 I CA -0.156 61.084 61.300 -0.100 0.000 1.402 205 I CB 1.175 39.138 38.000 -0.061 0.000 1.399 205 I HN 0.705 nan 8.210 nan 0.000 0.535 206 A N 4.925 127.670 122.820 -0.124 0.000 2.587 206 A HA 0.018 4.338 4.320 0.000 0.000 0.233 206 A C 1.525 179.116 177.584 0.011 0.000 1.049 206 A CA 0.479 52.492 52.037 -0.040 0.000 0.754 206 A CB 0.165 19.198 19.000 0.055 0.000 0.977 206 A HN 0.940 nan 8.150 nan 0.000 0.509 207 S N 1.625 117.340 115.700 0.025 0.000 2.399 207 S HA -0.187 4.283 4.470 0.000 0.000 0.231 207 S C 1.673 176.293 174.600 0.033 0.000 1.022 207 S CA 1.455 59.671 58.200 0.026 0.000 0.983 207 S CB -0.278 62.938 63.200 0.026 0.000 0.803 207 S HN 0.801 nan 8.310 nan 0.000 0.480 208 K N 1.095 121.524 120.400 0.048 0.000 2.283 208 K HA 0.066 4.386 4.320 0.000 0.000 0.202 208 K C -0.080 176.547 176.600 0.045 0.000 1.048 208 K CA 0.334 56.649 56.287 0.047 0.000 0.948 208 K CB -0.269 32.265 32.500 0.056 0.000 0.742 208 K HN 0.279 nan 8.250 nan 0.000 0.458 209 V N 1.842 121.786 119.914 0.051 0.000 2.599 209 V HA 0.046 4.166 4.120 0.000 0.000 0.300 209 V C 1.039 177.148 176.094 0.025 0.000 1.034 209 V CA 0.033 62.358 62.300 0.041 0.000 1.115 209 V CB 0.847 32.692 31.823 0.037 0.000 0.934 209 V HN 0.368 nan 8.190 nan 0.000 0.485 210 G N 3.011 111.824 108.800 0.021 0.000 2.599 210 G HA2 0.423 4.383 3.960 0.000 0.000 0.264 210 G HA3 0.423 4.383 3.960 0.000 0.000 0.264 210 G C 1.053 175.960 174.900 0.012 0.000 1.200 210 G CA 0.027 45.137 45.100 0.016 0.000 0.896 210 G HN 1.011 nan 8.290 nan 0.000 0.536 211 A N 0.252 123.079 122.820 0.011 0.000 1.908 211 A HA -0.103 4.217 4.320 0.000 0.000 0.218 211 A C 2.343 179.930 177.584 0.005 0.000 1.181 211 A CA 1.962 54.005 52.037 0.009 0.000 0.627 211 A CB -0.497 18.509 19.000 0.010 0.000 0.818 211 A HN 0.703 nan 8.150 nan 0.000 0.445 212 R N -0.150 120.353 120.500 0.005 0.000 2.082 212 R HA -0.193 4.147 4.340 0.000 0.000 0.234 212 R C 2.289 178.590 176.300 0.002 0.000 1.136 212 R CA 2.128 58.230 56.100 0.003 0.000 0.935 212 R CB -0.355 29.947 30.300 0.004 0.000 0.842 212 R HN 0.494 nan 8.270 nan 0.000 0.430 213 K N 0.101 120.503 120.400 0.004 0.000 2.147 213 K HA -0.134 4.186 4.320 0.000 0.000 0.205 213 K C 2.261 178.860 176.600 -0.000 0.000 1.049 213 K CA 1.268 57.558 56.287 0.004 0.000 0.936 213 K CB 0.039 32.545 32.500 0.011 0.000 0.722 213 K HN 0.176 nan 8.250 nan 0.000 0.446 214 R N 0.409 120.909 120.500 -0.001 0.000 2.081 214 R HA -0.145 4.195 4.340 0.000 0.000 0.235 214 R C 2.271 178.563 176.300 -0.015 0.000 1.131 214 R CA 1.708 57.803 56.100 -0.008 0.000 0.960 214 R CB -0.145 30.152 30.300 -0.004 0.000 0.856 214 R HN 0.361 nan 8.270 nan 0.000 0.436 215 E N 0.787 120.980 120.200 -0.011 0.000 2.058 215 E HA -0.245 4.105 4.350 0.000 0.000 0.194 215 E C 1.976 178.566 176.600 -0.018 0.000 0.997 215 E CA 1.391 57.782 56.400 -0.015 0.000 0.801 215 E CB 0.119 29.813 29.700 -0.010 0.000 0.746 215 E HN 0.253 nan 8.360 nan 0.000 0.450 216 R N 0.095 120.587 120.500 -0.013 0.000 2.073 216 R HA -0.093 4.247 4.340 0.000 0.000 0.234 216 R C 2.588 178.877 176.300 -0.019 0.000 1.134 216 R CA 1.582 57.673 56.100 -0.014 0.000 0.952 216 R CB -0.373 29.922 30.300 -0.009 0.000 0.850 216 R HN 0.294 nan 8.270 nan 0.000 0.433 217 I N 0.964 121.523 120.570 -0.019 0.000 2.208 217 I HA -0.286 3.884 4.170 0.000 0.000 0.245 217 I C 2.104 178.198 176.117 -0.038 0.000 1.097 217 I CA 1.503 62.787 61.300 -0.027 0.000 1.363 217 I CB -0.278 37.705 38.000 -0.028 0.000 1.051 217 I HN 0.270 nan 8.210 nan 0.000 0.413 218 E N 0.615 120.791 120.200 -0.039 0.000 2.072 218 E HA -0.247 4.103 4.350 0.000 0.000 0.191 218 E C 2.048 178.619 176.600 -0.048 0.000 0.985 218 E CA 1.426 57.796 56.400 -0.051 0.000 0.801 218 E CB -0.066 29.603 29.700 -0.052 0.000 0.750 218 E HN 0.632 nan 8.360 nan 0.000 0.452 219 E N 0.845 121.022 120.200 -0.038 0.000 2.208 219 E HA -0.193 4.157 4.350 0.000 0.000 0.193 219 E C 1.783 178.364 176.600 -0.032 0.000 0.988 219 E CA 0.938 57.317 56.400 -0.035 0.000 0.828 219 E CB 0.032 29.716 29.700 -0.027 0.000 0.763 219 E HN 0.054 nan 8.360 nan 0.000 0.478 220 E N 0.848 121.030 120.200 -0.031 0.000 2.216 220 E HA 0.030 4.380 4.350 0.000 0.000 0.192 220 E C 1.808 178.388 176.600 -0.034 0.000 0.988 220 E CA 1.075 57.459 56.400 -0.028 0.000 0.834 220 E CB 0.013 29.700 29.700 -0.023 0.000 0.772 220 E HN 0.393 nan 8.360 nan 0.000 0.479 221 A N 0.445 123.238 122.820 -0.044 0.000 1.903 221 A HA -0.100 4.220 4.320 0.000 0.000 0.213 221 A C 2.109 179.659 177.584 -0.056 0.000 1.185 221 A CA 1.321 53.325 52.037 -0.056 0.000 0.628 221 A CB -0.495 18.462 19.000 -0.073 0.000 0.830 221 A HN 0.351 nan 8.150 nan 0.000 0.446 222 E N 0.205 120.372 120.200 -0.055 0.000 2.051 222 E HA -0.240 4.110 4.350 0.000 0.000 0.192 222 E C 1.096 177.673 176.600 -0.037 0.000 0.991 222 E CA 1.520 57.889 56.400 -0.051 0.000 0.799 222 E CB -0.200 29.470 29.700 -0.051 0.000 0.748 222 E HN 0.506 nan 8.360 nan 0.000 0.449 223 D N -0.357 120.024 120.400 -0.032 0.000 2.310 223 D HA -0.086 4.554 4.640 0.000 0.000 0.212 223 D C 1.190 177.477 176.300 -0.021 0.000 0.965 223 D CA 1.005 54.991 54.000 -0.024 0.000 0.879 223 D CB 0.186 40.974 40.800 -0.020 0.000 0.921 223 D HN 0.298 nan 8.370 nan 0.000 0.510 224 A N -0.286 122.519 122.820 -0.026 0.000 2.308 224 A HA 0.422 4.742 4.320 0.000 0.000 0.217 224 A C 1.647 179.218 177.584 -0.022 0.000 1.216 224 A CA 0.764 52.788 52.037 -0.022 0.000 0.864 224 A CB 0.100 19.085 19.000 -0.026 0.000 0.902 224 A HN 0.176 nan 8.150 nan 0.000 0.499 225 G N -0.421 108.364 108.800 -0.025 0.000 2.160 225 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 225 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 225 G C 0.006 174.885 174.900 -0.034 0.000 1.008 225 G CA 0.481 45.569 45.100 -0.020 0.000 0.724 225 G HN 0.515 nan 8.290 nan 0.000 0.514 226 I N 0.208 120.739 120.570 -0.064 0.000 2.359 226 I HA 0.402 4.572 4.170 0.000 0.000 0.294 226 I C 0.882 176.902 176.117 -0.163 0.000 0.987 226 I CA -1.009 60.223 61.300 -0.114 0.000 1.225 226 I CB 1.471 39.407 38.000 -0.107 0.000 1.366 226 I HN 0.172 nan 8.210 nan 0.000 0.466 227 R N 5.152 125.490 120.500 -0.271 0.000 2.490 227 R HA 0.482 4.822 4.340 0.000 0.000 0.278 227 R C -1.312 174.818 176.300 -0.283 0.000 1.069 227 R CA -0.366 55.562 56.100 -0.288 0.000 1.080 227 R CB 1.181 31.231 30.300 -0.416 0.000 1.030 227 R HN 0.469 nan 8.270 nan 0.000 0.491 228 V N 7.249 127.040 119.914 -0.205 0.000 2.313 228 V HA 0.105 4.225 4.120 0.000 0.000 0.278 228 V C 1.300 177.299 176.094 -0.158 0.000 1.017 228 V CA -0.411 61.786 62.300 -0.171 0.000 0.823 228 V CB 1.353 33.103 31.823 -0.123 0.000 1.010 228 V HN 0.883 nan 8.190 nan 0.000 0.443 229 L N 3.433 124.547 121.223 -0.181 0.000 2.129 229 L HA -0.105 4.235 4.340 0.000 0.000 0.212 229 L C 1.248 178.092 176.870 -0.045 0.000 1.087 229 L CA 1.255 56.007 54.840 -0.148 0.000 0.757 229 L CB -0.181 41.771 42.059 -0.178 0.000 0.896 229 L HN 0.881 nan 8.230 nan 0.000 0.434 230 N N -0.410 118.270 118.700 -0.033 0.000 3.012 230 N HA 0.250 4.990 4.740 0.000 0.000 0.270 230 N C -2.723 172.795 175.510 0.013 0.000 1.469 230 N CA -1.563 51.498 53.050 0.018 0.000 0.928 230 N CB 0.117 38.614 38.487 0.016 0.000 1.219 230 N HN 0.048 nan 8.380 nan 0.000 0.492 231 P HA 0.167 nan 4.420 nan 0.000 0.274 231 P C -0.406 176.891 177.300 -0.004 0.000 1.237 231 P CA 0.014 63.080 63.100 -0.056 0.000 0.793 231 P CB 0.950 32.552 31.700 -0.164 0.000 0.977 232 T N 1.905 116.428 114.554 -0.053 0.000 2.806 232 T HA 0.272 4.622 4.350 0.000 0.000 0.290 232 T C -0.441 174.220 174.700 -0.065 0.000 0.966 232 T CA 0.249 62.359 62.100 0.017 0.000 1.060 232 T CB -0.183 68.685 68.868 -0.000 0.000 0.927 232 T HN 0.168 nan 8.240 nan 0.000 0.485 233 Y N 2.188 122.484 120.300 -0.007 0.000 2.341 233 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 233 Y C 0.185 176.083 175.900 -0.004 0.000 0.997 233 Y CA -0.708 57.389 58.100 -0.005 0.000 1.149 233 Y CB 0.809 39.268 38.460 -0.002 0.000 1.171 233 Y HN 0.294 nan 8.280 nan 0.000 0.494 234 V N 3.471 123.422 119.914 0.061 0.000 2.628 234 V HA 0.345 4.465 4.120 0.000 0.000 0.306 234 V C -0.805 175.318 176.094 0.047 0.000 1.045 234 V CA -1.358 60.968 62.300 0.044 0.000 0.905 234 V CB 1.911 33.737 31.823 0.004 0.000 0.997 234 V HN 0.609 nan 8.190 nan 0.000 0.436 235 E N 3.536 123.762 120.200 0.043 0.000 2.166 235 E HA 0.489 4.839 4.350 0.000 0.000 0.279 235 E C -0.455 176.158 176.600 0.021 0.000 1.095 235 E CA -0.159 56.263 56.400 0.037 0.000 0.888 235 E CB 0.726 30.445 29.700 0.031 0.000 1.041 235 E HN 0.314 nan 8.360 nan 0.000 0.414 236 V N 0.000 119.925 119.914 0.019 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 0.009 0.000 1.235 236 V CB 0.000 31.823 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556