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 1yij_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 1.456 121.670 120.200 0.024 0.000 2.369 96 E HA 0.730 5.080 4.350 0.000 0.000 0.270 96 E C -1.150 175.480 176.600 0.049 0.000 0.909 96 E CA -1.116 55.304 56.400 0.034 0.000 0.775 96 E CB 1.659 31.378 29.700 0.032 0.000 1.270 96 E HN 0.146 nan 8.360 nan 0.000 0.445 97 L N 1.699 122.966 121.223 0.074 0.000 2.397 97 L HA 0.256 4.596 4.340 0.000 0.000 0.271 97 L C 0.011 176.970 176.870 0.147 0.000 1.148 97 L CA -0.144 54.772 54.840 0.126 0.000 0.825 97 L CB 0.602 42.762 42.059 0.168 0.000 1.117 97 L HN 0.513 nan 8.230 nan 0.000 0.456 98 Q N 2.517 122.380 119.800 0.105 0.000 2.268 98 Q HA 0.467 4.807 4.340 0.000 0.000 0.266 98 Q C -0.910 174.949 176.000 -0.236 0.000 1.006 98 Q CA -0.671 55.127 55.803 -0.008 0.000 0.824 98 Q CB 2.528 31.252 28.738 -0.023 0.000 1.306 98 Q HN 0.750 nan 8.270 nan 0.000 0.424 99 A N 2.698 125.169 122.820 -0.582 0.000 2.425 99 A HA 0.391 4.711 4.320 0.000 0.000 0.242 99 A C 0.116 177.462 177.584 -0.398 0.000 1.077 99 A CA -0.054 51.424 52.037 -0.932 0.000 0.781 99 A CB 0.424 18.746 19.000 -1.131 0.000 1.020 99 A HN 0.651 nan 8.150 nan 0.000 0.494 100 R N 0.283 120.598 120.500 -0.309 0.000 2.583 100 R HA 0.557 4.897 4.340 0.000 0.000 0.268 100 R C 0.851 177.061 176.300 -0.149 0.000 1.101 100 R CA 0.593 56.590 56.100 -0.171 0.000 1.180 100 R CB 0.474 30.702 30.300 -0.120 0.000 1.128 100 R HN 1.600 nan 8.270 nan 0.000 0.568 101 G N 0.262 109.000 108.800 -0.104 0.000 2.796 101 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 101 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 101 G C -0.323 174.530 174.900 -0.078 0.000 1.381 101 G CA -0.796 44.251 45.100 -0.089 0.000 0.867 101 G HN 0.487 nan 8.290 nan 0.000 0.552 102 L N 1.287 122.470 121.223 -0.067 0.000 2.437 102 L HA 0.203 4.543 4.340 0.000 0.000 0.243 102 L C 2.179 179.028 176.870 -0.035 0.000 1.346 102 L CA 0.202 55.016 54.840 -0.043 0.000 1.233 102 L CB -0.633 41.406 42.059 -0.033 0.000 1.436 102 L HN 0.692 nan 8.230 nan 0.000 0.416 103 T N -0.412 114.117 114.554 -0.040 0.000 2.759 103 T HA -0.138 4.212 4.350 0.000 0.000 0.269 103 T C 1.627 176.341 174.700 0.024 0.000 1.042 103 T CA 1.414 63.502 62.100 -0.021 0.000 1.140 103 T CB 0.006 68.854 68.868 -0.034 0.000 0.864 103 T HN 0.467 nan 8.240 nan 0.000 0.455 104 E N 0.837 121.053 120.200 0.026 0.000 2.478 104 E HA 0.105 4.456 4.350 0.000 0.000 0.194 104 E C 0.837 177.478 176.600 0.069 0.000 1.045 104 E CA 0.049 56.474 56.400 0.043 0.000 0.868 104 E CB -0.013 29.702 29.700 0.026 0.000 0.885 104 E HN 0.477 nan 8.360 nan 0.000 0.505 105 K N 1.487 121.941 120.400 0.091 0.000 2.489 105 K HA 0.018 4.338 4.320 0.000 0.000 0.278 105 K C -0.487 176.269 176.600 0.261 0.000 1.000 105 K CA 0.689 57.068 56.287 0.154 0.000 1.012 105 K CB 0.469 33.062 32.500 0.156 0.000 0.903 105 K HN -0.206 nan 8.250 nan 0.000 0.485 106 T N 6.064 120.692 114.554 0.123 0.000 2.876 106 T HA 0.412 4.762 4.350 0.000 0.000 0.289 106 T C -2.526 171.979 174.700 -0.325 0.000 1.014 106 T CA -1.292 60.716 62.100 -0.154 0.000 0.986 106 T CB 1.790 70.582 68.868 -0.125 0.000 1.021 106 T HN 0.578 nan 8.240 nan 0.000 0.458 107 P HA 0.299 nan 4.420 nan 0.000 0.276 107 P C -1.353 175.792 177.300 -0.258 0.000 1.252 107 P CA -0.517 62.242 63.100 -0.569 0.000 0.802 107 P CB 0.713 31.881 31.700 -0.888 0.000 1.035 108 D N 1.373 121.700 120.400 -0.123 0.000 2.349 108 D HA 0.390 5.030 4.640 0.000 0.000 0.232 108 D C -0.428 175.832 176.300 -0.068 0.000 1.071 108 D CA -0.386 53.567 54.000 -0.078 0.000 0.832 108 D CB 1.011 41.790 40.800 -0.034 0.000 1.086 108 D HN 0.238 nan 8.370 nan 0.000 0.504 109 L N 1.348 122.528 121.223 -0.071 0.000 2.346 109 L HA 0.343 4.683 4.340 0.000 0.000 0.274 109 L C 0.996 177.844 176.870 -0.036 0.000 1.007 109 L CA -1.066 53.742 54.840 -0.053 0.000 0.818 109 L CB 1.966 43.986 42.059 -0.066 0.000 1.284 109 L HN 0.468 nan 8.230 nan 0.000 0.424 110 S N -0.238 115.448 115.700 -0.024 0.000 2.580 110 S HA -0.012 4.458 4.470 0.000 0.000 0.261 110 S C 0.602 175.190 174.600 -0.020 0.000 1.366 110 S CA -0.380 57.809 58.200 -0.018 0.000 0.996 110 S CB 0.631 63.825 63.200 -0.011 0.000 0.902 110 S HN 0.649 nan 8.310 nan 0.000 0.566 111 D N 0.642 121.032 120.400 -0.016 0.000 2.144 111 D HA -0.101 4.539 4.640 0.000 0.000 0.199 111 D C 1.809 178.100 176.300 -0.014 0.000 0.984 111 D CA 1.562 55.552 54.000 -0.016 0.000 0.834 111 D CB -0.345 40.447 40.800 -0.013 0.000 0.955 111 D HN 0.780 nan 8.370 nan 0.000 0.465 112 E N 1.212 121.406 120.200 -0.011 0.000 2.077 112 E HA -0.158 4.192 4.350 0.000 0.000 0.193 112 E C 1.362 177.957 176.600 -0.008 0.000 0.989 112 E CA 1.285 57.680 56.400 -0.008 0.000 0.800 112 E CB -0.122 29.574 29.700 -0.005 0.000 0.746 112 E HN 0.067 nan 8.360 nan 0.000 0.452 113 D N -0.406 119.988 120.400 -0.010 0.000 2.144 113 D HA -0.073 4.567 4.640 0.000 0.000 0.200 113 D C 1.712 178.002 176.300 -0.016 0.000 0.978 113 D CA 1.568 55.562 54.000 -0.010 0.000 0.833 113 D CB -0.423 40.370 40.800 -0.013 0.000 0.961 113 D HN 0.311 nan 8.370 nan 0.000 0.470 114 A N 0.473 123.279 122.820 -0.023 0.000 1.930 114 A HA -0.171 4.149 4.320 0.000 0.000 0.217 114 A C 2.145 179.717 177.584 -0.019 0.000 1.175 114 A CA 1.451 53.470 52.037 -0.030 0.000 0.627 114 A CB -0.423 18.555 19.000 -0.036 0.000 0.815 114 A HN 0.120 nan 8.150 nan 0.000 0.443 115 R N -0.267 120.226 120.500 -0.012 0.000 2.066 115 R HA -0.033 4.307 4.340 0.000 0.000 0.232 115 R C 1.976 178.277 176.300 0.002 0.000 1.131 115 R CA 1.506 57.602 56.100 -0.005 0.000 0.955 115 R CB -0.399 29.898 30.300 -0.005 0.000 0.851 115 R HN 0.506 nan 8.270 nan 0.000 0.432 116 L N 0.796 122.020 121.223 0.002 0.000 2.046 116 L HA -0.196 4.144 4.340 0.000 0.000 0.208 116 L C 2.533 179.412 176.870 0.016 0.000 1.077 116 L CA 0.693 55.538 54.840 0.008 0.000 0.747 116 L CB -0.524 41.538 42.059 0.006 0.000 0.896 116 L HN 0.288 nan 8.230 nan 0.000 0.432 117 L N -0.411 120.817 121.223 0.009 0.000 2.046 117 L HA -0.185 4.155 4.340 0.000 0.000 0.208 117 L C 2.409 179.298 176.870 0.032 0.000 1.077 117 L CA 2.033 56.882 54.840 0.015 0.000 0.747 117 L CB -0.725 41.329 42.059 -0.008 0.000 0.896 117 L HN 0.102 nan 8.230 nan 0.000 0.432 118 T N -0.966 113.599 114.554 0.018 0.000 2.915 118 T HA -0.206 4.144 4.350 0.000 0.000 0.269 118 T C 1.744 176.494 174.700 0.084 0.000 1.071 118 T CA 1.497 63.621 62.100 0.039 0.000 1.132 118 T CB -0.085 68.790 68.868 0.012 0.000 0.878 118 T HN 0.502 nan 8.240 nan 0.000 0.479 119 Q N 0.804 120.635 119.800 0.051 0.000 2.046 119 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 119 Q C 2.530 178.559 176.000 0.049 0.000 0.975 119 Q CA 1.081 56.909 55.803 0.042 0.000 0.836 119 Q CB -0.044 28.706 28.738 0.021 0.000 0.896 119 Q HN 0.360 nan 8.270 nan 0.000 0.428 120 R N -0.288 120.245 120.500 0.055 0.000 2.096 120 R HA -0.237 4.103 4.340 0.000 0.000 0.240 120 R C 2.480 178.820 176.300 0.067 0.000 1.139 120 R CA 1.929 58.062 56.100 0.054 0.000 0.952 120 R CB -0.574 29.760 30.300 0.057 0.000 0.854 120 R HN 0.494 nan 8.270 nan 0.000 0.436 121 H N 0.173 119.242 119.070 -0.002 0.000 2.456 121 H HA -0.096 4.460 4.556 0.000 0.000 0.296 121 H C 1.987 177.312 175.328 -0.005 0.000 1.079 121 H CA 1.569 57.614 56.048 -0.005 0.000 1.322 121 H CB 0.101 29.858 29.762 -0.008 0.000 1.388 121 H HN 0.217 nan 8.280 nan 0.000 0.538 122 R N 0.224 120.725 120.500 0.000 0.000 2.075 122 R HA -0.032 4.308 4.340 0.000 0.000 0.220 122 R C 2.367 178.624 176.300 -0.071 0.000 1.118 122 R CA 1.024 57.094 56.100 -0.050 0.000 0.986 122 R CB -0.007 30.311 30.300 0.029 0.000 0.884 122 R HN 0.147 nan 8.270 nan 0.000 0.439 123 V N 0.693 120.588 119.914 -0.032 0.000 2.270 123 V HA -0.033 4.087 4.120 0.000 0.000 0.245 123 V C 1.595 177.670 176.094 -0.032 0.000 1.043 123 V CA 1.615 63.900 62.300 -0.025 0.000 1.014 123 V CB -1.104 30.716 31.823 -0.006 0.000 0.645 123 V HN 0.802 nan 8.190 nan 0.000 0.447 124 G N 0.996 109.778 108.800 -0.030 0.000 2.569 124 G HA2 -0.260 3.700 3.960 0.000 0.000 0.259 124 G HA3 -0.260 3.700 3.960 0.000 0.000 0.259 124 G C -0.229 174.681 174.900 0.017 0.000 1.263 124 G CA 0.421 45.503 45.100 -0.030 0.000 0.928 124 G HN 0.954 nan 8.290 nan 0.000 0.572 125 K N -1.087 119.307 120.400 -0.010 0.000 2.642 125 K HA 0.636 4.956 4.320 0.000 0.000 0.290 125 K C -3.055 173.426 176.600 -0.199 0.000 1.006 125 K CA -1.226 55.058 56.287 -0.005 0.000 0.869 125 K CB 1.528 34.090 32.500 0.103 0.000 1.499 125 K HN 0.673 nan 8.250 nan 0.000 0.403 126 P HA 0.080 nan 4.420 nan 0.000 0.272 126 P C -0.024 176.884 177.300 -0.654 0.000 1.240 126 P CA -0.244 62.457 63.100 -0.664 0.000 0.791 126 P CB 0.751 31.854 31.700 -0.995 0.000 0.978 127 Q N -0.268 119.298 119.800 -0.389 0.000 2.170 127 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 127 Q C 0.117 176.059 176.000 -0.096 0.000 0.976 127 Q CA 0.668 56.359 55.803 -0.187 0.000 0.858 127 Q CB -0.480 28.206 28.738 -0.087 0.000 0.907 127 Q HN 0.457 nan 8.270 nan 0.000 0.433 128 F N 0.873 120.736 119.950 -0.145 0.000 3.027 128 F HA -0.235 4.292 4.527 0.000 0.000 0.276 128 F C -0.207 175.644 175.800 0.085 0.000 0.967 128 F CA -0.496 57.367 58.000 -0.229 0.000 0.929 128 F CB -1.328 37.382 39.000 -0.484 0.000 0.873 128 F HN 0.166 nan 8.300 nan 0.000 0.787 129 N N 0.990 119.875 118.700 0.309 0.000 2.508 129 N HA 0.290 5.030 4.740 0.000 0.000 0.285 129 N C 0.317 176.081 175.510 0.423 0.000 1.144 129 N CA -0.722 52.471 53.050 0.239 0.000 0.978 129 N CB 0.862 39.283 38.487 -0.111 0.000 1.180 129 N HN 0.296 nan 8.380 nan 0.000 0.484 130 R N 1.009 121.648 120.500 0.231 0.000 2.640 130 R HA -0.084 4.256 4.340 0.000 0.000 0.270 130 R C 0.362 176.767 176.300 0.174 0.000 1.024 130 R CA -0.103 56.029 56.100 0.054 0.000 1.085 130 R CB 0.414 30.681 30.300 -0.054 0.000 0.963 130 R HN 0.587 nan 8.270 nan 0.000 0.426 131 Q N 3.408 123.216 119.800 0.014 0.000 2.286 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.290 131 Q C -0.700 175.321 176.000 0.036 0.000 1.049 131 Q CA 0.258 56.101 55.803 0.067 0.000 0.923 131 Q CB 0.602 29.331 28.738 -0.015 0.000 1.183 131 Q HN 0.708 nan 8.270 nan 0.000 0.383 132 D N 0.985 121.389 120.400 0.007 0.000 3.039 132 D HA -0.265 4.375 4.640 0.000 0.000 0.222 132 D C 0.904 177.022 176.300 -0.303 0.000 1.179 132 D CA 1.528 55.370 54.000 -0.262 0.000 0.880 132 D CB -1.332 39.349 40.800 -0.199 0.000 1.115 132 D HN 0.963 nan 8.370 nan 0.000 0.416 133 H N 0.031 119.072 119.070 -0.049 0.000 2.456 133 H HA -0.156 4.400 4.556 0.000 0.000 0.296 133 H C 1.754 177.073 175.328 -0.015 0.000 1.079 133 H CA 1.958 57.996 56.048 -0.016 0.000 1.322 133 H CB -0.635 29.159 29.762 0.053 0.000 1.388 133 H HN 0.632 nan 8.280 nan 0.000 0.538 134 H N 0.233 118.793 119.070 -0.849 0.000 2.547 134 H HA 0.205 4.761 4.556 0.000 0.000 0.272 134 H C 1.644 176.848 175.328 -0.206 0.000 0.989 134 H CA 0.442 56.187 56.048 -0.505 0.000 1.214 134 H CB 0.046 29.499 29.762 -0.515 0.000 1.389 134 H HN 0.266 nan 8.280 nan 0.000 0.577 135 K N -0.507 119.551 120.400 -0.569 0.000 2.356 135 K HA 0.119 4.439 4.320 0.000 0.000 0.195 135 K C -0.063 176.436 176.600 -0.169 0.000 1.037 135 K CA 0.205 56.291 56.287 -0.335 0.000 1.014 135 K CB 0.577 32.844 32.500 -0.388 0.000 0.815 135 K HN -0.033 nan 8.250 nan 0.000 0.507 136 K N 0.813 121.128 120.400 -0.141 0.000 2.637 136 K HA 0.191 4.511 4.320 0.000 0.000 0.248 136 K C -0.184 176.397 176.600 -0.032 0.000 0.971 136 K CA -0.193 56.050 56.287 -0.073 0.000 0.858 136 K CB 1.131 33.588 32.500 -0.071 0.000 1.170 136 K HN -0.237 nan 8.250 nan 0.000 0.443 137 K N 1.570 121.962 120.400 -0.014 0.000 2.160 137 K HA -0.227 4.093 4.320 0.000 0.000 0.206 137 K C 1.327 177.935 176.600 0.012 0.000 1.047 137 K CA 1.858 58.151 56.287 0.009 0.000 0.930 137 K CB 0.053 32.558 32.500 0.008 0.000 0.720 137 K HN 0.527 nan 8.250 nan 0.000 0.450 138 R N 0.387 120.886 120.500 -0.000 0.000 2.280 138 R HA 0.004 4.344 4.340 0.000 0.000 0.207 138 R C 0.203 176.504 176.300 0.003 0.000 1.043 138 R CA 0.481 56.581 56.100 -0.001 0.000 1.006 138 R CB -0.103 30.192 30.300 -0.009 0.000 0.885 138 R HN -0.152 nan 8.270 nan 0.000 0.467 139 V N 2.998 122.916 119.914 0.007 0.000 2.348 139 V HA 0.146 4.266 4.120 0.000 0.000 0.270 139 V C 0.340 176.471 176.094 0.062 0.000 1.037 139 V CA -0.616 61.694 62.300 0.017 0.000 0.872 139 V CB 1.100 32.925 31.823 0.003 0.000 1.002 139 V HN 0.443 nan 8.190 nan 0.000 0.464 140 S N 3.016 118.742 115.700 0.044 0.000 2.632 140 S HA 0.110 4.580 4.470 0.000 0.000 0.267 140 S C 1.394 176.016 174.600 0.038 0.000 1.276 140 S CA 0.405 58.633 58.200 0.048 0.000 0.998 140 S CB 1.398 64.610 63.200 0.020 0.000 0.953 140 S HN 0.711 nan 8.310 nan 0.000 0.547 141 T N 1.385 115.921 114.554 -0.030 0.000 2.881 141 T HA -0.056 4.294 4.350 0.000 0.000 0.270 141 T C 1.074 175.730 174.700 -0.074 0.000 1.068 141 T CA 1.379 63.354 62.100 -0.208 0.000 1.131 141 T CB -0.766 67.945 68.868 -0.261 0.000 0.871 141 T HN 0.804 nan 8.240 nan 0.000 0.479 142 S N 1.276 116.971 115.700 -0.007 0.000 2.573 142 S HA -0.047 4.423 4.470 0.000 0.000 0.297 142 S C -0.178 174.474 174.600 0.088 0.000 1.280 142 S CA -0.567 57.662 58.200 0.048 0.000 1.061 142 S CB -0.161 63.057 63.200 0.031 0.000 0.812 142 S HN 0.516 nan 8.310 nan 0.000 0.500 143 W N 6.584 127.870 121.300 -0.023 0.000 2.251 143 W HA 0.272 4.932 4.660 0.000 0.000 0.327 143 W C -0.313 176.196 176.519 -0.017 0.000 1.361 143 W CA -0.453 56.883 57.345 -0.015 0.000 1.234 143 W CB 0.393 29.835 29.460 -0.029 0.000 1.212 143 W HN 0.585 nan 8.180 nan 0.000 0.557 144 R N 5.031 124.944 120.500 -0.979 0.000 2.621 144 R HA 0.169 4.509 4.340 0.000 0.000 0.284 144 R C -0.561 175.047 176.300 -1.153 0.000 0.998 144 R CA -1.126 54.523 56.100 -0.750 0.000 0.895 144 R CB 2.043 32.108 30.300 -0.391 0.000 1.195 144 R HN 0.544 nan 8.270 nan 0.000 0.450 145 K N 4.272 124.314 120.400 -0.596 0.000 2.447 145 K HA 0.106 4.426 4.320 0.000 0.000 0.281 145 K C -1.870 174.557 176.600 -0.288 0.000 1.031 145 K CA -0.957 55.144 56.287 -0.310 0.000 1.019 145 K CB 0.480 32.966 32.500 -0.024 0.000 0.918 145 K HN 0.220 nan 8.250 nan 0.000 0.476 146 P HA 0.047 nan 4.420 nan 0.000 0.270 146 P C -0.733 176.526 177.300 -0.068 0.000 1.242 146 P CA 0.023 63.035 63.100 -0.147 0.000 0.768 146 P CB 0.865 32.518 31.700 -0.078 0.000 0.820 147 R N 2.081 122.539 120.500 -0.070 0.000 2.307 147 R HA 0.141 4.481 4.340 0.000 0.000 0.200 147 R C 1.319 177.604 176.300 -0.026 0.000 0.893 147 R CA -0.096 55.980 56.100 -0.039 0.000 1.042 147 R CB 0.147 30.420 30.300 -0.044 0.000 1.059 147 R HN 0.503 nan 8.270 nan 0.000 0.530 148 G N 1.764 110.546 108.800 -0.029 0.000 2.265 148 G HA2 -0.105 3.855 3.960 0.000 0.000 0.240 148 G HA3 -0.105 3.855 3.960 0.000 0.000 0.240 148 G C 0.763 175.658 174.900 -0.008 0.000 1.270 148 G CA -0.285 44.803 45.100 -0.020 0.000 0.901 148 G HN 0.109 nan 8.290 nan 0.000 0.507 149 Q N 1.529 121.325 119.800 -0.006 0.000 2.181 149 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 149 Q C 2.343 178.345 176.000 0.003 0.000 0.980 149 Q CA 1.163 56.966 55.803 0.000 0.000 0.862 149 Q CB -0.070 28.668 28.738 -0.000 0.000 0.905 149 Q HN 0.723 nan 8.270 nan 0.000 0.429 150 L N 0.061 121.284 121.223 0.001 0.000 2.640 150 L HA 0.176 4.516 4.340 0.000 0.000 0.230 150 L C 0.919 177.793 176.870 0.006 0.000 1.123 150 L CA -0.380 54.462 54.840 0.004 0.000 0.900 150 L CB 0.300 42.359 42.059 0.000 0.000 1.146 150 L HN -0.105 nan 8.230 nan 0.000 0.484 151 S N 0.915 116.617 115.700 0.003 0.000 2.626 151 S HA -0.065 4.405 4.470 0.000 0.000 0.303 151 S C 1.464 176.076 174.600 0.020 0.000 1.256 151 S CA -0.210 57.994 58.200 0.006 0.000 1.069 151 S CB 0.437 63.637 63.200 -0.000 0.000 0.807 151 S HN 0.161 nan 8.310 nan 0.000 0.500 152 K N 4.211 124.625 120.400 0.023 0.000 2.097 152 K HA -0.122 4.198 4.320 0.000 0.000 0.205 152 K C 2.098 178.729 176.600 0.051 0.000 1.050 152 K CA 1.419 57.727 56.287 0.034 0.000 0.938 152 K CB -0.536 31.983 32.500 0.033 0.000 0.718 152 K HN 0.820 nan 8.250 nan 0.000 0.442 153 Q N 0.987 120.823 119.800 0.060 0.000 2.046 153 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 153 Q C 2.302 178.360 176.000 0.097 0.000 0.975 153 Q CA 1.169 57.028 55.803 0.093 0.000 0.836 153 Q CB 0.033 28.838 28.738 0.111 0.000 0.896 153 Q HN 0.181 nan 8.270 nan 0.000 0.428 154 R N 0.257 120.799 120.500 0.070 0.000 2.127 154 R HA -0.143 4.197 4.340 0.000 0.000 0.238 154 R C 1.728 178.068 176.300 0.067 0.000 1.134 154 R CA 1.517 57.658 56.100 0.069 0.000 0.975 154 R CB 0.006 30.329 30.300 0.038 0.000 0.865 154 R HN 0.185 nan 8.270 nan 0.000 0.447 155 R N -0.884 119.649 120.500 0.056 0.000 2.313 155 R HA 0.067 4.407 4.340 0.000 0.000 0.199 155 R C 0.741 177.076 176.300 0.058 0.000 0.958 155 R CA 0.554 56.684 56.100 0.050 0.000 1.047 155 R CB 0.350 30.672 30.300 0.037 0.000 0.955 155 R HN 0.484 nan 8.270 nan 0.000 0.481 156 G N 1.702 110.547 108.800 0.074 0.000 2.225 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 156 G C 0.028 174.968 174.900 0.068 0.000 1.060 156 G CA -0.311 44.838 45.100 0.082 0.000 0.833 156 G HN 0.257 nan 8.290 nan 0.000 0.498 157 I N 0.606 121.213 120.570 0.061 0.000 2.452 157 I HA 0.128 4.298 4.170 0.000 0.000 0.287 157 I C 1.242 177.390 176.117 0.052 0.000 1.079 157 I CA -0.328 61.001 61.300 0.049 0.000 1.387 157 I CB 0.894 38.919 38.000 0.042 0.000 1.404 157 I HN 0.198 nan 8.210 nan 0.000 0.522 158 K N 5.669 126.096 120.400 0.045 0.000 2.491 158 K HA 0.041 4.361 4.320 0.000 0.000 0.279 158 K C 0.968 177.590 176.600 0.036 0.000 1.026 158 K CA 1.162 57.474 56.287 0.041 0.000 1.070 158 K CB 0.150 32.669 32.500 0.032 0.000 0.887 158 K HN 0.955 nan 8.250 nan 0.000 0.481 159 G N 4.068 112.890 108.800 0.036 0.000 2.259 159 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 159 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 159 G C 0.629 175.553 174.900 0.040 0.000 1.001 159 G CA -0.132 44.985 45.100 0.029 0.000 0.627 159 G HN 0.591 nan 8.290 nan 0.000 0.501 160 K N 1.459 121.893 120.400 0.057 0.000 2.444 160 K HA 0.448 4.768 4.320 0.000 0.000 0.193 160 K C 1.183 177.845 176.600 0.103 0.000 1.024 160 K CA 0.970 57.304 56.287 0.078 0.000 1.077 160 K CB 0.060 32.607 32.500 0.077 0.000 0.833 160 K HN 1.774 nan 8.250 nan 0.000 0.517 161 G N 1.750 110.601 108.800 0.085 0.000 2.712 161 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 161 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 161 G C -1.198 173.771 174.900 0.116 0.000 1.181 161 G CA -0.942 44.212 45.100 0.089 0.000 0.762 161 G HN 0.073 nan 8.290 nan 0.000 0.641 162 D N 0.407 120.834 120.400 0.045 0.000 2.372 162 D HA 0.464 5.104 4.640 0.000 0.000 0.243 162 D C 0.626 177.046 176.300 0.199 0.000 1.121 162 D CA 0.693 54.742 54.000 0.082 0.000 0.898 162 D CB 1.339 42.074 40.800 -0.108 0.000 1.202 162 D HN 0.345 nan 8.370 nan 0.000 0.428 163 T N 0.913 115.587 114.554 0.200 0.000 2.829 163 T HA 0.225 4.575 4.350 0.000 0.000 0.282 163 T C 0.115 174.709 174.700 -0.176 0.000 0.990 163 T CA -0.646 61.551 62.100 0.162 0.000 1.028 163 T CB 1.110 70.119 68.868 0.235 0.000 0.951 163 T HN -0.012 nan 8.240 nan 0.000 0.460 164 V N 5.309 124.841 119.914 -0.637 0.000 2.509 164 V HA 0.145 4.265 4.120 0.000 0.000 0.297 164 V C 0.536 176.446 176.094 -0.308 0.000 1.014 164 V CA 0.749 62.490 62.300 -0.932 0.000 1.127 164 V CB -0.039 31.137 31.823 -1.079 0.000 0.925 164 V HN 0.834 nan 8.190 nan 0.000 0.480 165 E N 2.459 122.568 120.200 -0.151 0.000 2.408 165 E HA 0.584 4.934 4.350 0.000 0.000 0.275 165 E C 0.577 177.238 176.600 0.102 0.000 0.935 165 E CA -0.374 56.074 56.400 0.080 0.000 0.775 165 E CB 2.057 31.908 29.700 0.252 0.000 1.277 165 E HN 0.536 nan 8.360 nan 0.000 0.455 166 A N 1.341 124.193 122.820 0.053 0.000 2.015 166 A HA -0.063 4.257 4.320 0.000 0.000 0.219 166 A C 1.854 179.466 177.584 0.047 0.000 1.163 166 A CA 1.730 53.787 52.037 0.035 0.000 0.646 166 A CB -0.770 18.237 19.000 0.012 0.000 0.806 166 A HN 0.707 nan 8.150 nan 0.000 0.448 167 G N -1.635 107.185 108.800 0.034 0.000 2.501 167 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 167 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 167 G C 1.020 175.819 174.900 -0.167 0.000 1.114 167 G CA 0.836 45.884 45.100 -0.086 0.000 0.757 167 G HN 0.493 nan 8.290 nan 0.000 0.559 168 F N 0.476 120.428 119.950 0.004 0.000 2.776 168 F HA 0.329 4.856 4.527 0.000 0.000 0.300 168 F C 1.532 177.343 175.800 0.018 0.000 1.116 168 F CA -0.409 57.616 58.000 0.042 0.000 1.375 168 F CB 0.224 39.298 39.000 0.123 0.000 1.109 168 F HN -0.183 nan 8.300 nan 0.000 0.585 169 R N 1.331 121.905 120.500 0.124 0.000 2.698 169 R HA 0.039 4.379 4.340 0.000 0.000 0.266 169 R C 0.723 177.056 176.300 0.055 0.000 1.026 169 R CA 0.184 56.325 56.100 0.069 0.000 1.102 169 R CB 0.213 30.531 30.300 0.031 0.000 0.978 169 R HN 0.202 nan 8.270 nan 0.000 0.436 170 S N 2.278 118.008 115.700 0.049 0.000 2.632 170 S HA 0.423 4.893 4.470 0.000 0.000 0.267 170 S C -2.342 172.273 174.600 0.024 0.000 1.276 170 S CA -1.378 56.845 58.200 0.039 0.000 0.998 170 S CB 0.826 64.051 63.200 0.041 0.000 0.953 170 S HN 0.287 nan 8.310 nan 0.000 0.547 171 P HA 0.175 nan 4.420 nan 0.000 0.264 171 P C 0.762 178.071 177.300 0.015 0.000 1.193 171 P CA -0.019 63.089 63.100 0.013 0.000 0.763 171 P CB 0.124 31.831 31.700 0.012 0.000 0.810 172 T N 2.616 117.177 114.554 0.011 0.000 2.685 172 T HA -0.263 4.087 4.350 0.000 0.000 0.268 172 T C 1.740 176.449 174.700 0.014 0.000 1.034 172 T CA 2.149 64.257 62.100 0.012 0.000 1.149 172 T CB -0.576 68.297 68.868 0.009 0.000 0.860 172 T HN 0.501 nan 8.240 nan 0.000 0.449 173 A N 0.255 123.083 122.820 0.012 0.000 2.070 173 A HA 0.015 4.335 4.320 0.000 0.000 0.220 173 A C 2.162 179.756 177.584 0.017 0.000 1.159 173 A CA 1.501 53.545 52.037 0.012 0.000 0.656 173 A CB -0.250 18.755 19.000 0.008 0.000 0.800 173 A HN 0.470 nan 8.150 nan 0.000 0.453 174 V N -2.114 117.812 119.914 0.020 0.000 3.485 174 V HA 0.191 4.311 4.120 0.000 0.000 0.280 174 V C 0.941 177.055 176.094 0.033 0.000 1.495 174 V CA -0.161 62.155 62.300 0.026 0.000 1.018 174 V CB -0.654 31.183 31.823 0.024 0.000 0.818 174 V HN 0.501 nan 8.190 nan 0.000 0.436 175 R N 1.833 122.351 120.500 0.030 0.000 2.485 175 R HA 0.251 4.591 4.340 0.000 0.000 0.304 175 R C 1.364 177.686 176.300 0.036 0.000 0.934 175 R CA 1.489 57.608 56.100 0.031 0.000 1.102 175 R CB -0.259 30.056 30.300 0.026 0.000 0.906 175 R HN 0.647 nan 8.270 nan 0.000 0.407 176 G N 3.233 112.057 108.800 0.040 0.000 2.213 176 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 176 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 176 G C -0.053 174.887 174.900 0.067 0.000 0.991 176 G CA 0.058 45.186 45.100 0.047 0.000 0.629 176 G HN 0.580 nan 8.290 nan 0.000 0.517 177 K N 1.171 121.613 120.400 0.070 0.000 2.382 177 K HA 0.239 4.559 4.320 0.000 0.000 0.275 177 K C 0.657 177.333 176.600 0.127 0.000 1.009 177 K CA -0.543 55.805 56.287 0.103 0.000 0.970 177 K CB 0.385 32.932 32.500 0.078 0.000 0.934 177 K HN 0.422 nan 8.250 nan 0.000 0.479 178 H N 4.533 123.650 119.070 0.077 0.000 2.757 178 H HA 0.015 4.571 4.556 0.000 0.000 0.370 178 H C -1.659 173.706 175.328 0.062 0.000 1.172 178 H CA -1.302 54.795 56.048 0.081 0.000 1.426 178 H CB 1.122 30.959 29.762 0.125 0.000 1.438 178 H HN 0.425 nan 8.280 nan 0.000 0.612 179 P HA -0.160 nan 4.420 nan 0.000 0.221 179 P C 1.318 178.686 177.300 0.112 0.000 1.145 179 P CA 1.608 64.692 63.100 -0.026 0.000 0.795 179 P CB 0.071 31.703 31.700 -0.113 0.000 0.775 180 S N -1.287 114.650 115.700 0.396 0.000 2.423 180 S HA 0.104 4.574 4.470 0.000 0.000 0.231 180 S C 1.840 176.424 174.600 -0.027 0.000 1.014 180 S CA 1.242 59.558 58.200 0.193 0.000 0.965 180 S CB -1.141 62.213 63.200 0.257 0.000 0.785 180 S HN 0.331 nan 8.310 nan 0.000 0.495 181 G N -0.132 108.691 108.800 0.038 0.000 2.284 181 G HA2 -0.156 3.804 3.960 0.000 0.000 0.201 181 G HA3 -0.156 3.804 3.960 0.000 0.000 0.201 181 G C 0.022 174.891 174.900 -0.051 0.000 0.998 181 G CA -0.329 44.729 45.100 -0.070 0.000 0.651 181 G HN 0.481 nan 8.290 nan 0.000 0.489 182 F N 1.873 121.849 119.950 0.043 0.000 2.496 182 F HA 0.452 4.979 4.527 0.000 0.000 0.344 182 F C 0.929 176.749 175.800 0.034 0.000 1.155 182 F CA -0.118 57.884 58.000 0.004 0.000 1.302 182 F CB 0.618 39.573 39.000 -0.075 0.000 1.159 182 F HN -0.098 nan 8.300 nan 0.000 0.595 183 E N 2.495 122.858 120.200 0.271 0.000 2.134 183 E HA 0.148 4.498 4.350 0.000 0.000 0.278 183 E C -0.547 176.114 176.600 0.102 0.000 0.959 183 E CA -0.380 56.110 56.400 0.150 0.000 0.783 183 E CB 1.222 30.985 29.700 0.105 0.000 1.095 183 E HN 0.573 nan 8.360 nan 0.000 0.399 184 E N 1.164 121.414 120.200 0.084 0.000 2.366 184 E HA 0.281 4.631 4.350 0.000 0.000 0.266 184 E C -0.508 176.095 176.600 0.005 0.000 1.051 184 E CA -0.337 56.081 56.400 0.030 0.000 0.884 184 E CB 1.453 31.187 29.700 0.056 0.000 1.006 184 E HN 0.095 nan 8.360 nan 0.000 0.417 185 V N 2.889 122.784 119.914 -0.031 0.000 2.525 185 V HA 0.218 4.338 4.120 0.000 0.000 0.299 185 V C -0.218 175.840 176.094 -0.059 0.000 1.034 185 V CA -0.864 61.416 62.300 -0.034 0.000 0.863 185 V CB 1.604 33.403 31.823 -0.041 0.000 0.999 185 V HN 0.549 nan 8.190 nan 0.000 0.423 186 R N 3.202 123.669 120.500 -0.055 0.000 2.370 186 R HA 0.497 4.837 4.340 0.000 0.000 0.309 186 R C -0.920 175.270 176.300 -0.183 0.000 1.059 186 R CA 0.252 56.280 56.100 -0.119 0.000 0.981 186 R CB 0.990 31.245 30.300 -0.076 0.000 0.972 186 R HN 0.529 nan 8.270 nan 0.000 0.437 187 V N 5.742 125.497 119.914 -0.265 0.000 2.540 187 V HA 0.307 4.427 4.120 0.000 0.000 0.302 187 V C -0.092 175.787 176.094 -0.359 0.000 1.035 187 V CA -0.375 61.789 62.300 -0.227 0.000 0.873 187 V CB 1.708 33.459 31.823 -0.121 0.000 0.992 187 V HN 0.961 nan 8.190 nan 0.000 0.428 188 H N 5.126 124.192 119.070 -0.008 0.000 2.855 188 H HA 0.288 4.844 4.556 0.000 0.000 0.259 188 H C 0.429 175.753 175.328 -0.007 0.000 0.972 188 H CA 0.527 56.571 56.048 -0.005 0.000 1.213 188 H CB 0.827 30.588 29.762 -0.003 0.000 1.451 188 H HN 0.800 nan 8.280 nan 0.000 0.484 189 N N -1.060 117.693 118.700 0.087 0.000 3.039 189 N HA 0.069 4.809 4.740 0.000 0.000 0.257 189 N C 0.383 175.904 175.510 0.019 0.000 1.497 189 N CA -0.516 52.562 53.050 0.048 0.000 0.861 189 N CB 1.893 40.411 38.487 0.052 0.000 1.479 189 N HN -0.289 nan 8.380 nan 0.000 0.547 190 V N 0.518 120.438 119.914 0.010 0.000 2.407 190 V HA -0.202 3.918 4.120 0.000 0.000 0.248 190 V C 1.515 177.609 176.094 0.000 0.000 1.055 190 V CA 1.767 64.066 62.300 -0.001 0.000 1.049 190 V CB -0.736 31.085 31.823 -0.002 0.000 0.662 190 V HN 0.656 nan 8.190 nan 0.000 0.455 191 D N -0.067 120.338 120.400 0.008 0.000 2.219 191 D HA -0.141 4.499 4.640 0.000 0.000 0.205 191 D C 1.785 178.090 176.300 0.009 0.000 0.970 191 D CA 1.028 55.033 54.000 0.008 0.000 0.851 191 D CB -0.210 40.597 40.800 0.012 0.000 0.943 191 D HN 0.439 nan 8.370 nan 0.000 0.488 192 D N 0.332 120.742 120.400 0.016 0.000 2.310 192 D HA -0.062 4.578 4.640 0.000 0.000 0.212 192 D C 2.167 178.463 176.300 -0.007 0.000 0.965 192 D CA 0.157 54.166 54.000 0.015 0.000 0.879 192 D CB 0.042 40.857 40.800 0.025 0.000 0.921 192 D HN 0.301 nan 8.370 nan 0.000 0.510 193 L N 0.508 121.722 121.223 -0.015 0.000 2.376 193 L HA -0.026 4.314 4.340 0.000 0.000 0.219 193 L C 1.203 178.061 176.870 -0.021 0.000 1.133 193 L CA 0.328 55.153 54.840 -0.026 0.000 0.816 193 L CB -0.215 41.826 42.059 -0.030 0.000 0.933 193 L HN -0.065 nan 8.230 nan 0.000 0.449 194 E N -0.008 120.185 120.200 -0.011 0.000 2.376 194 E HA 0.210 4.560 4.350 0.000 0.000 0.266 194 E C 1.024 177.620 176.600 -0.006 0.000 1.009 194 E CA 0.721 57.116 56.400 -0.008 0.000 0.902 194 E CB 0.490 30.188 29.700 -0.003 0.000 0.972 194 E HN 0.270 nan 8.360 nan 0.000 0.439 195 G N 2.764 111.560 108.800 -0.007 0.000 2.217 195 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 195 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 195 G C 0.161 175.058 174.900 -0.006 0.000 0.990 195 G CA 0.048 45.146 45.100 -0.004 0.000 0.627 195 G HN 0.534 nan 8.290 nan 0.000 0.522 196 V N 1.969 121.875 119.914 -0.014 0.000 2.572 196 V HA 0.415 4.535 4.120 0.000 0.000 0.291 196 V C 0.332 176.415 176.094 -0.018 0.000 1.039 196 V CA 0.316 62.603 62.300 -0.022 0.000 1.055 196 V CB 1.659 33.457 31.823 -0.042 0.000 0.969 196 V HN 0.384 nan 8.190 nan 0.000 0.482 197 D N 4.145 124.540 120.400 -0.008 0.000 2.456 197 D HA 0.254 4.894 4.640 0.000 0.000 0.219 197 D C 1.288 177.594 176.300 0.010 0.000 1.126 197 D CA -0.098 53.906 54.000 0.007 0.000 0.890 197 D CB 1.223 42.037 40.800 0.024 0.000 1.025 197 D HN 0.589 nan 8.370 nan 0.000 0.511 198 G N 3.161 111.955 108.800 -0.009 0.000 2.601 198 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 198 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 198 G C 0.987 175.939 174.900 0.087 0.000 1.132 198 G CA 0.289 45.376 45.100 -0.022 0.000 0.761 198 G HN 0.463 nan 8.290 nan 0.000 0.550 199 D N -0.677 119.793 120.400 0.117 0.000 2.277 199 D HA 0.022 4.662 4.640 0.000 0.000 0.209 199 D C 2.322 178.769 176.300 0.245 0.000 0.970 199 D CA 0.866 54.966 54.000 0.167 0.000 0.874 199 D CB 0.150 40.999 40.800 0.082 0.000 0.982 199 D HN 0.181 nan 8.370 nan 0.000 0.504 200 T N 0.439 115.114 114.554 0.202 0.000 3.033 200 T HA 0.095 4.445 4.350 0.000 0.000 0.248 200 T C 0.432 175.329 174.700 0.327 0.000 1.040 200 T CA 0.300 62.522 62.100 0.203 0.000 1.133 200 T CB 0.811 69.740 68.868 0.102 0.000 0.895 200 T HN 0.088 nan 8.240 nan 0.000 0.465 201 E N 0.384 120.700 120.200 0.193 0.000 2.256 201 E HA 0.726 5.076 4.350 0.000 0.000 0.267 201 E C -1.056 175.337 176.600 -0.344 0.000 0.892 201 E CA -0.905 55.521 56.400 0.044 0.000 0.775 201 E CB 2.250 31.949 29.700 -0.001 0.000 1.207 201 E HN 0.217 nan 8.360 nan 0.000 0.420 202 A N 1.600 124.109 122.820 -0.518 0.000 2.330 202 A HA 0.673 4.993 4.320 0.000 0.000 0.329 202 A C -0.927 176.459 177.584 -0.331 0.000 1.135 202 A CA -0.681 50.926 52.037 -0.717 0.000 0.817 202 A CB 1.629 20.034 19.000 -0.992 0.000 1.269 202 A HN 0.376 nan 8.150 nan 0.000 0.469 203 V N 0.792 120.542 119.914 -0.273 0.000 2.667 203 V HA 0.663 4.783 4.120 0.000 0.000 0.308 203 V C -0.119 175.892 176.094 -0.139 0.000 1.048 203 V CA -0.700 61.498 62.300 -0.170 0.000 0.928 203 V CB 1.703 33.441 31.823 -0.142 0.000 1.004 203 V HN 0.908 nan 8.190 nan 0.000 0.444 204 R N 5.108 125.543 120.500 -0.108 0.000 2.435 204 R HA 0.544 4.884 4.340 0.000 0.000 0.308 204 R C -1.079 175.158 176.300 -0.105 0.000 0.975 204 R CA -0.564 55.486 56.100 -0.083 0.000 0.867 204 R CB 1.118 31.389 30.300 -0.049 0.000 1.171 204 R HN 0.706 nan 8.270 nan 0.000 0.470 205 I N 4.045 124.561 120.570 -0.090 0.000 2.471 205 I HA 0.168 4.338 4.170 0.000 0.000 0.286 205 I C 0.927 176.984 176.117 -0.101 0.000 1.079 205 I CA -0.213 61.024 61.300 -0.105 0.000 1.398 205 I CB 1.378 39.340 38.000 -0.062 0.000 1.403 205 I HN 0.697 nan 8.210 nan 0.000 0.530 206 A N 4.742 127.458 122.820 -0.174 0.000 2.587 206 A HA 0.012 4.332 4.320 0.000 0.000 0.233 206 A C 1.493 179.072 177.584 -0.008 0.000 1.049 206 A CA 0.479 52.459 52.037 -0.094 0.000 0.754 206 A CB 0.133 19.098 19.000 -0.059 0.000 0.977 206 A HN 0.937 nan 8.150 nan 0.000 0.509 207 S N 1.657 117.366 115.700 0.015 0.000 2.423 207 S HA -0.158 4.312 4.470 0.000 0.000 0.231 207 S C 1.531 176.151 174.600 0.033 0.000 1.014 207 S CA 1.425 59.639 58.200 0.023 0.000 0.965 207 S CB -0.248 62.967 63.200 0.025 0.000 0.785 207 S HN 0.751 nan 8.310 nan 0.000 0.495 208 K N 0.962 121.393 120.400 0.052 0.000 2.097 208 K HA 0.083 4.404 4.320 0.000 0.000 0.205 208 K C 0.231 176.860 176.600 0.049 0.000 1.050 208 K CA 0.562 56.880 56.287 0.053 0.000 0.938 208 K CB -0.468 32.074 32.500 0.069 0.000 0.718 208 K HN 0.253 nan 8.250 nan 0.000 0.442 209 V N 2.093 122.041 119.914 0.057 0.000 2.644 209 V HA -0.064 4.056 4.120 0.000 0.000 0.305 209 V C 1.037 177.148 176.094 0.028 0.000 1.053 209 V CA 0.218 62.544 62.300 0.044 0.000 1.186 209 V CB 0.415 32.258 31.823 0.034 0.000 0.895 209 V HN 0.320 nan 8.190 nan 0.000 0.490 210 G N 2.954 111.768 108.800 0.024 0.000 2.547 210 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 210 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 210 G C 1.033 175.942 174.900 0.014 0.000 1.211 210 G CA -0.100 45.011 45.100 0.018 0.000 0.950 210 G HN 1.018 nan 8.290 nan 0.000 0.504 211 A N 0.068 122.896 122.820 0.014 0.000 1.892 211 A HA -0.152 4.168 4.320 0.000 0.000 0.218 211 A C 2.342 179.931 177.584 0.008 0.000 1.188 211 A CA 2.103 54.148 52.037 0.012 0.000 0.631 211 A CB -0.547 18.461 19.000 0.013 0.000 0.822 211 A HN 0.695 nan 8.150 nan 0.000 0.447 212 R N -0.276 120.228 120.500 0.008 0.000 2.080 212 R HA -0.188 4.152 4.340 0.000 0.000 0.236 212 R C 2.297 178.600 176.300 0.004 0.000 1.137 212 R CA 2.129 58.232 56.100 0.005 0.000 0.943 212 R CB -0.310 29.994 30.300 0.006 0.000 0.846 212 R HN 0.526 nan 8.270 nan 0.000 0.431 213 K N 0.008 120.412 120.400 0.007 0.000 2.217 213 K HA -0.086 4.234 4.320 0.000 0.000 0.202 213 K C 2.220 178.821 176.600 0.002 0.000 1.051 213 K CA 0.859 57.150 56.287 0.006 0.000 0.952 213 K CB 0.090 32.597 32.500 0.013 0.000 0.736 213 K HN 0.153 nan 8.250 nan 0.000 0.453 214 R N 0.619 121.120 120.500 0.002 0.000 2.073 214 R HA -0.168 4.172 4.340 0.000 0.000 0.234 214 R C 2.277 178.571 176.300 -0.011 0.000 1.134 214 R CA 1.901 57.998 56.100 -0.004 0.000 0.952 214 R CB -0.222 30.078 30.300 0.000 0.000 0.850 214 R HN 0.356 nan 8.270 nan 0.000 0.433 215 E N 0.782 120.978 120.200 -0.008 0.000 2.070 215 E HA -0.258 4.092 4.350 0.000 0.000 0.197 215 E C 2.021 178.612 176.600 -0.015 0.000 1.004 215 E CA 1.447 57.840 56.400 -0.012 0.000 0.805 215 E CB 0.074 29.769 29.700 -0.007 0.000 0.744 215 E HN 0.251 nan 8.360 nan 0.000 0.451 216 R N 0.053 120.547 120.500 -0.010 0.000 2.073 216 R HA -0.107 4.233 4.340 0.000 0.000 0.234 216 R C 2.585 178.876 176.300 -0.016 0.000 1.134 216 R CA 1.625 57.718 56.100 -0.011 0.000 0.952 216 R CB -0.329 29.967 30.300 -0.006 0.000 0.850 216 R HN 0.317 nan 8.270 nan 0.000 0.433 217 I N 0.794 121.354 120.570 -0.017 0.000 2.179 217 I HA -0.272 3.898 4.170 0.000 0.000 0.242 217 I C 2.192 178.289 176.117 -0.034 0.000 1.088 217 I CA 1.470 62.756 61.300 -0.024 0.000 1.357 217 I CB -0.311 37.674 38.000 -0.024 0.000 1.051 217 I HN 0.252 nan 8.210 nan 0.000 0.409 218 E N 0.769 120.948 120.200 -0.036 0.000 2.038 218 E HA -0.293 4.057 4.350 0.000 0.000 0.195 218 E C 2.046 178.619 176.600 -0.046 0.000 1.000 218 E CA 1.896 58.268 56.400 -0.046 0.000 0.803 218 E CB -0.157 29.516 29.700 -0.046 0.000 0.750 218 E HN 0.643 nan 8.360 nan 0.000 0.448 219 E N 0.848 121.026 120.200 -0.037 0.000 2.106 219 E HA -0.231 4.119 4.350 0.000 0.000 0.192 219 E C 1.931 178.512 176.600 -0.032 0.000 0.984 219 E CA 1.235 57.614 56.400 -0.034 0.000 0.806 219 E CB -0.109 29.576 29.700 -0.027 0.000 0.750 219 E HN 0.091 nan 8.360 nan 0.000 0.458 220 E N 0.984 121.166 120.200 -0.030 0.000 2.204 220 E HA -0.096 4.254 4.350 0.000 0.000 0.194 220 E C 1.876 178.455 176.600 -0.035 0.000 0.989 220 E CA 1.278 57.662 56.400 -0.028 0.000 0.824 220 E CB -0.149 29.537 29.700 -0.023 0.000 0.756 220 E HN 0.422 nan 8.360 nan 0.000 0.477 221 A N 0.623 123.416 122.820 -0.044 0.000 1.872 221 A HA -0.175 4.145 4.320 0.000 0.000 0.214 221 A C 2.146 179.696 177.584 -0.058 0.000 1.187 221 A CA 1.523 53.526 52.037 -0.057 0.000 0.614 221 A CB -0.632 18.325 19.000 -0.072 0.000 0.826 221 A HN 0.400 nan 8.150 nan 0.000 0.442 222 E N -0.077 120.091 120.200 -0.055 0.000 2.118 222 E HA -0.250 4.100 4.350 0.000 0.000 0.195 222 E C 1.069 177.646 176.600 -0.037 0.000 0.992 222 E CA 1.479 57.849 56.400 -0.050 0.000 0.804 222 E CB -0.163 29.508 29.700 -0.048 0.000 0.741 222 E HN 0.519 nan 8.360 nan 0.000 0.458 223 D N 0.046 120.427 120.400 -0.033 0.000 2.178 223 D HA -0.088 4.552 4.640 0.000 0.000 0.202 223 D C 1.371 177.657 176.300 -0.024 0.000 0.974 223 D CA 1.235 55.220 54.000 -0.025 0.000 0.841 223 D CB -0.023 40.764 40.800 -0.022 0.000 0.953 223 D HN 0.300 nan 8.370 nan 0.000 0.478 224 A N -0.102 122.701 122.820 -0.029 0.000 2.302 224 A HA 0.424 4.744 4.320 0.000 0.000 0.219 224 A C 1.498 179.065 177.584 -0.029 0.000 1.243 224 A CA 0.706 52.727 52.037 -0.027 0.000 0.856 224 A CB -0.303 18.679 19.000 -0.030 0.000 0.893 224 A HN 0.181 nan 8.150 nan 0.000 0.491 225 G N -0.220 108.562 108.800 -0.031 0.000 2.273 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 225 G C -0.116 174.755 174.900 -0.049 0.000 1.047 225 G CA 0.558 45.641 45.100 -0.029 0.000 0.869 225 G HN 0.549 nan 8.290 nan 0.000 0.502 226 I N -0.304 120.219 120.570 -0.079 0.000 2.406 226 I HA 0.401 4.571 4.170 0.000 0.000 0.290 226 I C 0.743 176.757 176.117 -0.171 0.000 0.999 226 I CA -1.070 60.148 61.300 -0.138 0.000 1.124 226 I CB 1.664 39.586 38.000 -0.131 0.000 1.289 226 I HN 0.214 nan 8.210 nan 0.000 0.441 227 R N 5.203 125.543 120.500 -0.267 0.000 2.539 227 R HA 0.497 4.837 4.340 0.000 0.000 0.275 227 R C -1.300 174.846 176.300 -0.258 0.000 1.077 227 R CA -0.313 55.636 56.100 -0.251 0.000 1.097 227 R CB 1.120 31.236 30.300 -0.306 0.000 1.018 227 R HN 0.461 nan 8.270 nan 0.000 0.483 228 V N 7.037 126.845 119.914 -0.176 0.000 2.357 228 V HA 0.119 4.239 4.120 0.000 0.000 0.284 228 V C 1.287 177.308 176.094 -0.122 0.000 1.018 228 V CA -0.479 61.733 62.300 -0.146 0.000 0.841 228 V CB 1.460 33.221 31.823 -0.104 0.000 0.991 228 V HN 0.872 nan 8.190 nan 0.000 0.437 229 L N 3.352 124.495 121.223 -0.133 0.000 2.083 229 L HA -0.069 4.271 4.340 0.000 0.000 0.209 229 L C 1.159 178.030 176.870 0.001 0.000 1.083 229 L CA 1.142 55.930 54.840 -0.086 0.000 0.752 229 L CB -0.168 41.833 42.059 -0.097 0.000 0.899 229 L HN 0.877 nan 8.230 nan 0.000 0.433 230 N N 0.014 118.713 118.700 -0.001 0.000 2.976 230 N HA 0.269 5.009 4.740 0.000 0.000 0.255 230 N C -2.789 172.741 175.510 0.033 0.000 1.312 230 N CA -1.518 51.557 53.050 0.041 0.000 0.897 230 N CB 0.363 38.870 38.487 0.034 0.000 1.184 230 N HN 0.044 nan 8.380 nan 0.000 0.497 231 P HA 0.215 nan 4.420 nan 0.000 0.279 231 P C -0.352 176.967 177.300 0.032 0.000 1.252 231 P CA -0.072 63.011 63.100 -0.028 0.000 0.811 231 P CB 1.106 32.721 31.700 -0.142 0.000 1.035 232 T N 1.759 116.300 114.554 -0.023 0.000 2.889 232 T HA 0.265 4.615 4.350 0.000 0.000 0.291 232 T C -0.489 174.194 174.700 -0.028 0.000 0.995 232 T CA 0.379 62.507 62.100 0.047 0.000 1.092 232 T CB -0.143 68.733 68.868 0.014 0.000 0.954 232 T HN 0.180 nan 8.240 nan 0.000 0.506 233 Y N 1.993 122.291 120.300 -0.002 0.000 2.353 233 Y HA 0.487 5.037 4.550 0.000 0.000 0.340 233 Y C 0.213 176.113 175.900 -0.001 0.000 0.972 233 Y CA -0.742 57.358 58.100 -0.001 0.000 1.157 233 Y CB 0.798 39.259 38.460 0.002 0.000 1.157 233 Y HN 0.310 nan 8.280 nan 0.000 0.495 234 V N 2.905 122.858 119.914 0.064 0.000 2.975 234 V HA 0.408 4.528 4.120 0.000 0.000 0.318 234 V C -0.581 175.543 176.094 0.050 0.000 1.077 234 V CA -1.342 60.986 62.300 0.046 0.000 1.000 234 V CB 1.946 33.773 31.823 0.006 0.000 1.066 234 V HN 0.551 nan 8.190 nan 0.000 0.452 235 E N 1.421 121.644 120.200 0.039 0.000 2.194 235 E HA 0.564 4.914 4.350 0.000 0.000 0.284 235 E C -0.625 175.987 176.600 0.021 0.000 1.035 235 E CA -0.088 56.332 56.400 0.034 0.000 0.836 235 E CB 1.297 31.014 29.700 0.028 0.000 1.070 235 E HN 0.397 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.926 119.914 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 62.306 62.300 0.010 0.000 1.235 236 V CB 0.000 31.825 31.823 0.003 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556