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 1ew0_1_A DATA FIRST_RESID 122 DATA SEQUENCE GSHMLETEDV VRARDAHLRS ILDTVPDATV VSATDGTIVS FNAAAVRQFG DATA SEQUENCE YAEEEVIGQN LRILMPEPYR HEHDGYLQRY MATGEKRIIG IDRVVSGQRK DATA SEQUENCE DGSTFPMKLA VGEMRSGGER FFTGFIRDLT 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 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 122 G C 0.000 174.921 174.900 0.035 0.000 0.946 122 G CA 0.000 45.114 45.100 0.023 0.000 0.502 123 S N -0.744 114.973 115.700 0.029 0.000 2.410 123 S HA 0.269 4.743 4.470 0.008 0.000 0.304 123 S C 1.125 175.757 174.600 0.052 0.000 1.095 123 S CA -0.209 58.016 58.200 0.041 0.000 1.089 123 S CB 0.245 63.457 63.200 0.020 0.000 0.968 123 S HN 0.733 nan 8.310 nan 0.000 0.480 124 H N 5.648 124.718 119.070 -0.000 0.000 2.422 124 H HA -0.101 4.459 4.556 0.008 0.000 0.298 124 H C 1.675 177.002 175.328 -0.000 0.000 1.098 124 H CA 2.081 58.129 56.048 -0.000 0.000 1.315 124 H CB 0.061 29.823 29.762 0.000 0.000 1.382 124 H HN 0.757 nan 8.280 nan 0.000 0.523 125 M N 0.288 119.915 119.600 0.045 0.000 2.086 125 M HA -0.159 4.325 4.480 0.008 0.000 0.261 125 M C 2.144 178.406 176.300 -0.062 0.000 1.067 125 M CA 1.418 56.716 55.300 -0.003 0.000 1.116 125 M CB -0.064 32.558 32.600 0.037 0.000 1.348 125 M HN 0.271 nan 8.290 nan 0.000 0.407 126 L N -0.223 120.975 121.223 -0.043 0.000 2.093 126 L HA -0.190 4.155 4.340 0.008 0.000 0.208 126 L C 2.176 179.002 176.870 -0.074 0.000 1.085 126 L CA 1.313 56.126 54.840 -0.045 0.000 0.755 126 L CB -0.668 41.377 42.059 -0.024 0.000 0.904 126 L HN 0.361 nan 8.230 nan 0.000 0.435 127 E N -0.434 119.704 120.200 -0.103 0.000 2.110 127 E HA -0.176 4.178 4.350 0.008 0.000 0.193 127 E C 2.069 178.568 176.600 -0.168 0.000 0.988 127 E CA 1.688 58.015 56.400 -0.123 0.000 0.804 127 E CB 0.010 29.635 29.700 -0.126 0.000 0.745 127 E HN 0.371 nan 8.360 nan 0.000 0.458 128 T N 0.744 115.143 114.554 -0.259 0.000 2.833 128 T HA -0.142 4.212 4.350 0.008 0.000 0.269 128 T C 1.465 176.098 174.700 -0.112 0.000 1.054 128 T CA 1.099 63.063 62.100 -0.227 0.000 1.135 128 T CB -0.144 68.562 68.868 -0.269 0.000 0.869 128 T HN 0.227 nan 8.240 nan 0.000 0.466 129 E N 0.752 120.900 120.200 -0.087 0.000 2.077 129 E HA -0.153 4.202 4.350 0.008 0.000 0.193 129 E C 2.015 178.585 176.600 -0.049 0.000 0.989 129 E CA 1.070 57.438 56.400 -0.053 0.000 0.800 129 E CB -0.117 29.559 29.700 -0.041 0.000 0.746 129 E HN 0.320 nan 8.360 nan 0.000 0.452 130 D N 0.068 120.434 120.400 -0.056 0.000 2.117 130 D HA -0.113 4.532 4.640 0.008 0.000 0.198 130 D C 1.936 178.209 176.300 -0.045 0.000 0.982 130 D CA 0.492 54.464 54.000 -0.046 0.000 0.828 130 D CB 0.056 40.829 40.800 -0.045 0.000 0.967 130 D HN -0.066 nan 8.370 nan 0.000 0.464 131 V N -0.133 119.747 119.914 -0.056 0.000 2.287 131 V HA -0.223 3.902 4.120 0.008 0.000 0.248 131 V C 2.565 178.638 176.094 -0.034 0.000 1.053 131 V CA 1.150 63.423 62.300 -0.045 0.000 1.027 131 V CB -0.361 31.427 31.823 -0.057 0.000 0.646 131 V HN 0.107 nan 8.190 nan 0.000 0.447 132 V N -0.526 119.366 119.914 -0.036 0.000 2.427 132 V HA -0.240 3.885 4.120 0.008 0.000 0.248 132 V C 2.573 178.652 176.094 -0.026 0.000 1.051 132 V CA 1.981 64.266 62.300 -0.026 0.000 1.048 132 V CB -0.708 31.100 31.823 -0.024 0.000 0.666 132 V HN 0.465 nan 8.190 nan 0.000 0.456 133 R N -0.129 120.352 120.500 -0.032 0.000 2.073 133 R HA -0.141 4.203 4.340 0.008 0.000 0.234 133 R C 2.440 178.716 176.300 -0.040 0.000 1.134 133 R CA 1.563 57.641 56.100 -0.036 0.000 0.952 133 R CB -0.581 29.697 30.300 -0.037 0.000 0.850 133 R HN 0.536 nan 8.270 nan 0.000 0.433 134 A N 1.027 123.826 122.820 -0.035 0.000 1.902 134 A HA -0.165 4.160 4.320 0.008 0.000 0.217 134 A C 2.054 179.623 177.584 -0.026 0.000 1.181 134 A CA 1.205 53.223 52.037 -0.032 0.000 0.623 134 A CB -0.405 18.580 19.000 -0.025 0.000 0.818 134 A HN 0.218 nan 8.150 nan 0.000 0.443 135 R N -0.632 119.857 120.500 -0.019 0.000 2.159 135 R HA -0.136 4.209 4.340 0.008 0.000 0.237 135 R C 0.595 176.890 176.300 -0.010 0.000 1.131 135 R CA 1.446 57.541 56.100 -0.009 0.000 0.982 135 R CB -0.280 30.017 30.300 -0.005 0.000 0.868 135 R HN 0.443 nan 8.270 nan 0.000 0.453 136 D N 0.020 120.407 120.400 -0.022 0.000 2.328 136 D HA 0.102 4.746 4.640 0.008 0.000 0.226 136 D C -0.202 176.064 176.300 -0.057 0.000 1.066 136 D CA 0.068 54.053 54.000 -0.024 0.000 0.861 136 D CB 0.279 41.063 40.800 -0.027 0.000 0.912 136 D HN 0.203 nan 8.370 nan 0.000 0.521 137 A N 0.582 123.361 122.820 -0.068 0.000 2.425 137 A HA 0.106 4.430 4.320 0.008 0.000 0.242 137 A C 0.087 177.641 177.584 -0.050 0.000 1.077 137 A CA -0.200 51.764 52.037 -0.122 0.000 0.781 137 A CB 0.155 19.111 19.000 -0.073 0.000 1.020 137 A HN 0.190 nan 8.150 nan 0.000 0.494 138 H N 1.176 120.242 119.070 -0.006 0.000 2.871 138 H HA 0.020 4.580 4.556 0.008 0.000 0.355 138 H C 1.217 176.539 175.328 -0.011 0.000 1.092 138 H CA 0.258 56.300 56.048 -0.010 0.000 1.420 138 H CB 0.559 30.317 29.762 -0.007 0.000 1.400 138 H HN 0.656 nan 8.280 nan 0.000 0.604 139 L N 3.525 124.815 121.223 0.111 0.000 2.079 139 L HA -0.216 4.129 4.340 0.008 0.000 0.210 139 L C 2.167 179.067 176.870 0.050 0.000 1.081 139 L CA 1.606 56.472 54.840 0.043 0.000 0.752 139 L CB -0.221 41.830 42.059 -0.013 0.000 0.896 139 L HN 0.535 nan 8.230 nan 0.000 0.433 140 R N -0.402 120.137 120.500 0.065 0.000 2.081 140 R HA -0.104 4.241 4.340 0.008 0.000 0.235 140 R C 2.222 178.563 176.300 0.069 0.000 1.131 140 R CA 1.565 57.699 56.100 0.058 0.000 0.960 140 R CB -1.186 29.145 30.300 0.051 0.000 0.856 140 R HN 0.586 nan 8.270 nan 0.000 0.436 141 S N 1.244 117.002 115.700 0.096 0.000 2.402 141 S HA -0.057 4.418 4.470 0.008 0.000 0.229 141 S C 2.073 176.697 174.600 0.040 0.000 1.021 141 S CA 0.880 59.118 58.200 0.062 0.000 0.974 141 S CB -0.412 62.814 63.200 0.043 0.000 0.800 141 S HN 0.196 nan 8.310 nan 0.000 0.484 142 I N 1.581 122.177 120.570 0.042 0.000 2.133 142 I HA -0.098 4.077 4.170 0.008 0.000 0.238 142 I C 2.349 178.496 176.117 0.049 0.000 1.074 142 I CA 1.175 62.498 61.300 0.038 0.000 1.342 142 I CB -0.415 37.608 38.000 0.039 0.000 1.053 142 I HN 0.226 nan 8.210 nan 0.000 0.404 143 L N 0.314 121.568 121.223 0.052 0.000 2.275 143 L HA -0.199 4.146 4.340 0.008 0.000 0.215 143 L C 1.663 178.560 176.870 0.046 0.000 1.119 143 L CA 0.990 55.865 54.840 0.058 0.000 0.790 143 L CB -0.666 41.414 42.059 0.035 0.000 0.919 143 L HN 0.273 nan 8.230 nan 0.000 0.443 144 D N -0.700 119.722 120.400 0.037 0.000 2.348 144 D HA -0.117 4.528 4.640 0.008 0.000 0.216 144 D C 2.144 178.459 176.300 0.026 0.000 0.970 144 D CA 1.376 55.393 54.000 0.028 0.000 0.889 144 D CB 0.113 40.932 40.800 0.030 0.000 0.912 144 D HN 0.357 nan 8.370 nan 0.000 0.524 145 T N -2.593 111.980 114.554 0.031 0.000 3.081 145 T HA 0.060 4.415 4.350 0.008 0.000 0.255 145 T C 0.939 175.659 174.700 0.032 0.000 1.113 145 T CA -0.159 61.956 62.100 0.025 0.000 1.082 145 T CB -0.071 68.809 68.868 0.021 0.000 0.939 145 T HN -0.206 nan 8.240 nan 0.000 0.506 146 V N 4.239 124.185 119.914 0.055 0.000 2.479 146 V HA 0.164 4.288 4.120 0.008 0.000 0.281 146 V C -1.022 175.106 176.094 0.056 0.000 1.031 146 V CA -1.320 61.027 62.300 0.078 0.000 1.038 146 V CB 1.090 33.013 31.823 0.167 0.000 0.981 146 V HN 0.264 nan 8.190 nan 0.000 0.478 147 P HA -0.074 nan 4.420 nan 0.000 0.215 147 P C 0.274 177.588 177.300 0.023 0.000 1.153 147 P CA 1.002 64.113 63.100 0.018 0.000 0.853 147 P CB 0.150 31.854 31.700 0.006 0.000 0.788 148 D N -0.653 119.784 120.400 0.062 0.000 2.344 148 D HA 0.276 4.921 4.640 0.008 0.000 0.244 148 D C 0.370 176.704 176.300 0.057 0.000 1.134 148 D CA -0.210 53.833 54.000 0.071 0.000 0.930 148 D CB 0.362 41.248 40.800 0.142 0.000 1.175 148 D HN -0.029 nan 8.370 nan 0.000 0.437 149 A N 1.070 123.902 122.820 0.021 0.000 2.488 149 A HA 0.388 4.712 4.320 0.008 0.000 0.249 149 A C 0.147 177.713 177.584 -0.030 0.000 1.083 149 A CA 0.222 52.241 52.037 -0.030 0.000 0.768 149 A CB 0.046 19.058 19.000 0.021 0.000 1.017 149 A HN 0.388 nan 8.150 nan 0.000 0.496 150 T N 2.118 116.596 114.554 -0.127 0.000 2.861 150 T HA 0.563 4.918 4.350 0.008 0.000 0.287 150 T C -0.650 173.920 174.700 -0.216 0.000 1.003 150 T CA -0.340 61.633 62.100 -0.213 0.000 0.977 150 T CB 1.420 70.184 68.868 -0.173 0.000 0.996 150 T HN 0.506 nan 8.240 nan 0.000 0.448 151 V N 3.114 122.905 119.914 -0.206 0.000 2.656 151 V HA 0.657 4.782 4.120 0.008 0.000 0.307 151 V C -0.536 175.520 176.094 -0.063 0.000 1.051 151 V CA -0.803 61.468 62.300 -0.050 0.000 0.893 151 V CB 2.132 33.969 31.823 0.025 0.000 0.999 151 V HN 0.705 nan 8.190 nan 0.000 0.426 152 V N 3.176 123.095 119.914 0.007 0.000 2.555 152 V HA 0.848 4.973 4.120 0.008 0.000 0.302 152 V C -0.028 176.121 176.094 0.092 0.000 1.038 152 V CA -0.266 62.050 62.300 0.027 0.000 0.887 152 V CB 2.004 33.809 31.823 -0.031 0.000 0.991 152 V HN 1.062 nan 8.190 nan 0.000 0.434 153 S N 3.277 119.088 115.700 0.184 0.000 2.588 153 S HA 0.909 5.384 4.470 0.008 0.000 0.275 153 S C -0.294 174.474 174.600 0.279 0.000 1.130 153 S CA -0.161 58.165 58.200 0.210 0.000 0.855 153 S CB 1.971 65.288 63.200 0.194 0.000 1.116 153 S HN 1.406 nan 8.310 nan 0.000 0.472 154 A N 1.270 124.215 122.820 0.208 0.000 2.327 154 A HA 0.511 4.836 4.320 0.008 0.000 0.255 154 A C 1.656 179.193 177.584 -0.079 0.000 1.099 154 A CA 0.170 52.217 52.037 0.017 0.000 0.801 154 A CB -0.617 18.391 19.000 0.015 0.000 1.062 154 A HN 1.666 nan 8.150 nan 0.000 0.496 155 T N -1.826 112.557 114.554 -0.285 0.000 2.977 155 T HA -0.126 4.229 4.350 0.008 0.000 0.271 155 T C 0.646 175.430 174.700 0.140 0.000 1.105 155 T CA 1.518 63.508 62.100 -0.183 0.000 1.116 155 T CB -0.442 68.259 68.868 -0.279 0.000 0.878 155 T HN 0.745 nan 8.240 nan 0.000 0.509 156 D N 0.463 120.904 120.400 0.068 0.000 2.328 156 D HA 0.260 4.905 4.640 0.008 0.000 0.221 156 D C 1.581 177.954 176.300 0.123 0.000 1.072 156 D CA 0.366 54.419 54.000 0.089 0.000 0.850 156 D CB -0.634 40.187 40.800 0.035 0.000 0.922 156 D HN 0.556 nan 8.370 nan 0.000 0.516 157 G N -0.329 108.576 108.800 0.176 0.000 2.175 157 G HA2 -0.256 3.709 3.960 0.008 0.000 0.244 157 G HA3 -0.256 3.709 3.960 0.008 0.000 0.244 157 G C 0.327 175.282 174.900 0.092 0.000 0.982 157 G CA 0.209 45.416 45.100 0.177 0.000 0.641 157 G HN 0.418 nan 8.290 nan 0.000 0.527 158 T N 1.919 116.514 114.554 0.068 0.000 2.799 158 T HA 0.455 4.810 4.350 0.008 0.000 0.296 158 T C 1.081 175.802 174.700 0.035 0.000 0.947 158 T CA 0.022 62.139 62.100 0.028 0.000 1.141 158 T CB 0.874 69.757 68.868 0.024 0.000 0.891 158 T HN 0.330 nan 8.240 nan 0.000 0.533 159 I N 4.083 124.640 120.570 -0.023 0.000 2.598 159 I HA 0.023 4.197 4.170 0.008 0.000 0.284 159 I C 1.396 177.500 176.117 -0.023 0.000 1.140 159 I CA 0.055 61.335 61.300 -0.034 0.000 1.420 159 I CB 0.767 38.679 38.000 -0.147 0.000 1.387 159 I HN 0.524 nan 8.210 nan 0.000 0.553 160 V N 1.543 121.464 119.914 0.011 0.000 3.556 160 V HA 0.331 4.456 4.120 0.008 0.000 0.287 160 V C 0.371 176.445 176.094 -0.032 0.000 1.422 160 V CA -0.003 62.288 62.300 -0.015 0.000 1.038 160 V CB 0.509 32.323 31.823 -0.015 0.000 0.850 160 V HN 0.663 nan 8.190 nan 0.000 0.437 161 S N -0.248 115.457 115.700 0.009 0.000 2.535 161 S HA 0.725 5.200 4.470 0.008 0.000 0.272 161 S C -1.952 172.752 174.600 0.172 0.000 1.149 161 S CA -0.389 57.836 58.200 0.043 0.000 0.888 161 S CB 1.949 65.139 63.200 -0.016 0.000 1.110 161 S HN 0.408 nan 8.310 nan 0.000 0.463 162 F N 5.603 125.526 119.950 -0.045 0.000 2.671 162 F HA 0.378 4.909 4.527 0.007 0.000 0.332 162 F C 0.128 175.932 175.800 0.007 0.000 1.189 162 F CA -0.816 57.169 58.000 -0.026 0.000 0.988 162 F CB 1.189 40.174 39.000 -0.025 0.000 1.258 162 F HN 0.776 nan 8.300 nan 0.000 0.471 163 N N 3.778 122.433 118.700 -0.074 0.000 2.327 163 N HA 0.223 4.968 4.740 0.008 0.000 0.257 163 N C 0.973 176.452 175.510 -0.053 0.000 1.281 163 N CA 0.281 53.306 53.050 -0.041 0.000 0.942 163 N CB 0.521 38.985 38.487 -0.039 0.000 1.199 163 N HN 0.586 nan 8.380 nan 0.000 0.532 164 A N -0.036 122.777 122.820 -0.011 0.000 1.908 164 A HA -0.041 4.284 4.320 0.008 0.000 0.218 164 A C 2.250 179.815 177.584 -0.032 0.000 1.181 164 A CA 2.602 54.639 52.037 0.001 0.000 0.627 164 A CB -1.509 17.497 19.000 0.009 0.000 0.818 164 A HN 0.912 nan 8.150 nan 0.000 0.445 165 A N -0.336 122.450 122.820 -0.057 0.000 1.933 165 A HA 0.176 4.501 4.320 0.008 0.000 0.218 165 A C 2.472 179.984 177.584 -0.121 0.000 1.175 165 A CA 2.024 54.016 52.037 -0.075 0.000 0.628 165 A CB -0.903 18.062 19.000 -0.058 0.000 0.814 165 A HN 1.054 nan 8.150 nan 0.000 0.444 166 A N -0.568 122.118 122.820 -0.224 0.000 1.898 166 A HA 0.038 4.363 4.320 0.008 0.000 0.216 166 A C 2.203 179.675 177.584 -0.188 0.000 1.181 166 A CA 1.630 53.422 52.037 -0.408 0.000 0.620 166 A CB -0.872 17.370 19.000 -1.263 0.000 0.819 166 A HN 0.364 nan 8.150 nan 0.000 0.442 167 V N -0.029 119.855 119.914 -0.051 0.000 2.332 167 V HA -0.285 3.840 4.120 0.008 0.000 0.248 167 V C 2.667 178.868 176.094 0.177 0.000 1.055 167 V CA 2.371 64.837 62.300 0.277 0.000 1.038 167 V CB -0.780 31.174 31.823 0.219 0.000 0.651 167 V HN 0.525 nan 8.190 nan 0.000 0.450 168 R N -0.610 119.918 120.500 0.046 0.000 2.073 168 R HA -0.165 4.180 4.340 0.008 0.000 0.229 168 R C 2.425 178.675 176.300 -0.083 0.000 1.120 168 R CA 1.456 57.548 56.100 -0.014 0.000 0.967 168 R CB -0.284 29.988 30.300 -0.048 0.000 0.862 168 R HN 0.455 nan 8.270 nan 0.000 0.436 169 Q N 0.097 119.805 119.800 -0.153 0.000 2.046 169 Q HA -0.102 4.243 4.340 0.008 0.000 0.200 169 Q C 1.349 177.094 176.000 -0.425 0.000 0.975 169 Q CA 1.851 57.405 55.803 -0.416 0.000 0.836 169 Q CB -0.082 28.308 28.738 -0.580 0.000 0.896 169 Q HN 0.279 nan 8.270 nan 0.000 0.428 170 F N -1.650 118.354 119.950 0.090 0.000 2.619 170 F HA 0.306 4.837 4.527 0.007 0.000 0.293 170 F C 1.606 177.455 175.800 0.082 0.000 1.119 170 F CA 0.652 58.808 58.000 0.260 0.000 1.445 170 F CB 0.457 39.838 39.000 0.635 0.000 1.119 170 F HN 0.270 nan 8.300 nan 0.000 0.573 171 G N -0.415 108.508 108.800 0.205 0.000 2.141 171 G HA2 -0.284 3.680 3.960 0.008 0.000 0.242 171 G HA3 -0.284 3.680 3.960 0.008 0.000 0.242 171 G C -0.341 174.507 174.900 -0.085 0.000 0.982 171 G CA -0.427 44.666 45.100 -0.011 0.000 0.662 171 G HN 0.342 nan 8.290 nan 0.000 0.527 172 Y N 0.424 120.879 120.300 0.257 0.000 2.429 172 Y HA 0.701 5.256 4.550 0.008 0.000 0.342 172 Y C 0.706 176.702 175.900 0.160 0.000 1.004 172 Y CA -0.416 57.765 58.100 0.135 0.000 1.075 172 Y CB 1.807 40.257 38.460 -0.017 0.000 1.214 172 Y HN 0.421 nan 8.280 nan 0.000 0.455 173 A N 1.618 124.581 122.820 0.237 0.000 2.386 173 A HA 0.139 4.464 4.320 0.008 0.000 0.248 173 A C 1.435 179.102 177.584 0.138 0.000 1.082 173 A CA -0.159 51.981 52.037 0.172 0.000 0.789 173 A CB 0.374 19.434 19.000 0.100 0.000 1.025 173 A HN 1.026 nan 8.150 nan 0.000 0.490 174 E N 0.722 121.020 120.200 0.163 0.000 2.058 174 E HA -0.259 4.095 4.350 0.008 0.000 0.194 174 E C 1.360 177.944 176.600 -0.027 0.000 0.997 174 E CA 1.990 58.454 56.400 0.106 0.000 0.801 174 E CB -0.096 29.693 29.700 0.148 0.000 0.746 174 E HN 0.830 nan 8.360 nan 0.000 0.450 175 E N 0.290 120.490 120.200 0.000 0.000 2.209 175 E HA -0.205 4.150 4.350 0.008 0.000 0.196 175 E C 1.775 178.343 176.600 -0.052 0.000 0.993 175 E CA 1.250 57.635 56.400 -0.025 0.000 0.819 175 E CB 0.019 29.716 29.700 -0.005 0.000 0.745 175 E HN 0.361 nan 8.360 nan 0.000 0.477 176 E N -0.560 119.613 120.200 -0.045 0.000 2.107 176 E HA -0.130 4.225 4.350 0.008 0.000 0.191 176 E C 1.773 178.262 176.600 -0.185 0.000 0.982 176 E CA 1.368 57.738 56.400 -0.050 0.000 0.809 176 E CB 0.325 30.064 29.700 0.064 0.000 0.756 176 E HN 0.266 nan 8.360 nan 0.000 0.459 177 V N -0.440 119.256 119.914 -0.362 0.000 2.992 177 V HA 0.144 4.268 4.120 0.008 0.000 0.250 177 V C 1.411 177.262 176.094 -0.404 0.000 1.090 177 V CA 0.011 61.958 62.300 -0.588 0.000 1.101 177 V CB -0.353 30.785 31.823 -1.142 0.000 0.743 177 V HN 0.065 nan 8.190 nan 0.000 0.468 178 I N 2.648 123.049 120.570 -0.282 0.000 2.752 178 I HA 0.317 4.491 4.170 0.008 0.000 0.289 178 I C 1.554 177.590 176.117 -0.135 0.000 1.197 178 I CA 1.658 62.856 61.300 -0.170 0.000 1.432 178 I CB 0.236 38.175 38.000 -0.102 0.000 1.359 178 I HN 0.527 nan 8.210 nan 0.000 0.571 179 G N 4.326 113.063 108.800 -0.106 0.000 2.258 179 G HA2 -0.193 3.771 3.960 0.008 0.000 0.233 179 G HA3 -0.193 3.771 3.960 0.008 0.000 0.233 179 G C 0.294 175.138 174.900 -0.092 0.000 1.006 179 G CA -0.467 44.586 45.100 -0.078 0.000 0.620 179 G HN 0.570 nan 8.290 nan 0.000 0.511 180 Q N 0.270 119.981 119.800 -0.148 0.000 2.318 180 Q HA 0.457 4.802 4.340 0.008 0.000 0.222 180 Q C -0.059 175.858 176.000 -0.139 0.000 1.003 180 Q CA -0.472 55.235 55.803 -0.160 0.000 0.936 180 Q CB 0.882 29.466 28.738 -0.255 0.000 1.204 180 Q HN 0.342 nan 8.270 nan 0.000 0.524 181 N N -0.249 118.383 118.700 -0.113 0.000 2.509 181 N HA 0.119 4.864 4.740 0.008 0.000 0.287 181 N C 0.908 176.348 175.510 -0.116 0.000 1.121 181 N CA -0.129 52.877 53.050 -0.073 0.000 0.977 181 N CB 0.683 39.153 38.487 -0.028 0.000 1.167 181 N HN 0.536 nan 8.380 nan 0.000 0.476 182 L N 2.083 123.255 121.223 -0.087 0.000 2.137 182 L HA -0.257 4.088 4.340 0.008 0.000 0.213 182 L C 2.486 179.216 176.870 -0.232 0.000 1.085 182 L CA 1.401 56.141 54.840 -0.166 0.000 0.760 182 L CB -0.455 41.521 42.059 -0.139 0.000 0.893 182 L HN 0.709 nan 8.230 nan 0.000 0.434 183 R N 1.613 122.022 120.500 -0.151 0.000 2.170 183 R HA -0.206 4.138 4.340 0.008 0.000 0.242 183 R C 2.107 178.361 176.300 -0.077 0.000 1.145 183 R CA 2.035 58.069 56.100 -0.110 0.000 0.984 183 R CB -0.960 29.337 30.300 -0.005 0.000 0.869 183 R HN 0.611 nan 8.270 nan 0.000 0.455 184 I N -1.319 119.192 120.570 -0.098 0.000 2.756 184 I HA -0.071 4.103 4.170 0.008 0.000 0.262 184 I C 1.454 177.557 176.117 -0.022 0.000 1.225 184 I CA 1.010 62.274 61.300 -0.060 0.000 1.472 184 I CB -0.186 37.739 38.000 -0.125 0.000 1.094 184 I HN 0.081 nan 8.210 nan 0.000 0.454 185 L N 1.712 122.872 121.223 -0.105 0.000 2.599 185 L HA 0.258 4.603 4.340 0.008 0.000 0.230 185 L C 0.768 177.701 176.870 0.105 0.000 1.141 185 L CA 0.082 54.887 54.840 -0.059 0.000 0.877 185 L CB -0.388 41.457 42.059 -0.358 0.000 1.009 185 L HN 0.474 nan 8.230 nan 0.000 0.447 186 M N -1.549 118.081 119.600 0.049 0.000 2.550 186 M HA 0.662 5.147 4.480 0.008 0.000 0.292 186 M C -3.005 173.369 176.300 0.123 0.000 1.221 186 M CA -1.945 53.396 55.300 0.069 0.000 0.873 186 M CB 2.602 35.214 32.600 0.020 0.000 1.727 186 M HN -0.359 nan 8.290 nan 0.000 0.459 187 P HA 0.330 nan 4.420 nan 0.000 0.284 187 P C -0.963 176.437 177.300 0.167 0.000 1.292 187 P CA -0.197 62.990 63.100 0.146 0.000 0.800 187 P CB 0.769 32.542 31.700 0.122 0.000 1.188 188 E N 0.634 120.893 120.200 0.098 0.000 2.373 188 E HA 0.131 4.486 4.350 0.008 0.000 0.263 188 E C -1.392 175.171 176.600 -0.061 0.000 1.073 188 E CA -1.531 54.909 56.400 0.066 0.000 0.894 188 E CB 0.001 29.742 29.700 0.068 0.000 1.008 188 E HN 0.354 nan 8.360 nan 0.000 0.420 189 P HA -0.006 nan 4.420 nan 0.000 0.249 189 P C 0.709 177.912 177.300 -0.162 0.000 1.229 189 P CA 0.727 63.760 63.100 -0.111 0.000 0.788 189 P CB 0.046 31.661 31.700 -0.141 0.000 1.072 190 Y N 0.618 120.952 120.300 0.057 0.000 2.200 190 Y HA -0.108 4.445 4.550 0.005 0.000 0.290 190 Y C 3.023 178.912 175.900 -0.019 0.000 1.137 190 Y CA 1.003 59.147 58.100 0.074 0.000 1.163 190 Y CB -0.741 37.797 38.460 0.130 0.000 0.988 190 Y HN -0.157 nan 8.280 nan 0.000 0.518 191 R N 0.343 120.944 120.500 0.168 0.000 2.115 191 R HA -0.242 4.103 4.340 0.008 0.000 0.239 191 R C 2.390 178.709 176.300 0.033 0.000 1.133 191 R CA 2.223 58.382 56.100 0.098 0.000 0.935 191 R CB -0.702 29.663 30.300 0.108 0.000 0.853 191 R HN 0.595 nan 8.270 nan 0.000 0.433 192 H N -0.843 118.227 119.070 0.001 0.000 2.545 192 H HA -0.009 4.552 4.556 0.009 0.000 0.282 192 H C 0.606 175.873 175.328 -0.102 0.000 1.020 192 H CA 1.224 57.250 56.048 -0.036 0.000 1.243 192 H CB 0.120 29.862 29.762 -0.033 0.000 1.377 192 H HN 0.479 nan 8.280 nan 0.000 0.581 193 E N -0.242 119.528 120.200 -0.717 0.000 2.460 193 E HA -0.037 4.318 4.350 0.008 0.000 0.200 193 E C 1.655 177.647 176.600 -1.013 0.000 1.011 193 E CA -0.310 55.596 56.400 -0.823 0.000 0.912 193 E CB 0.144 29.302 29.700 -0.902 0.000 0.953 193 E HN 0.550 nan 8.360 nan 0.000 0.494 194 H N 1.859 120.526 119.070 -0.672 0.000 2.352 194 H HA -0.136 4.428 4.556 0.014 0.000 0.299 194 H C 1.178 176.368 175.328 -0.230 0.000 1.097 194 H CA 1.576 57.370 56.048 -0.422 0.000 1.311 194 H CB 0.467 30.178 29.762 -0.084 0.000 1.377 194 H HN 0.141 nan 8.280 nan 0.000 0.504 195 D N -0.464 119.854 120.400 -0.136 0.000 2.123 195 D HA -0.123 4.522 4.640 0.008 0.000 0.196 195 D C 2.275 178.500 176.300 -0.125 0.000 0.992 195 D CA 1.261 55.218 54.000 -0.073 0.000 0.833 195 D CB -0.771 40.012 40.800 -0.029 0.000 0.954 195 D HN 0.528 nan 8.370 nan 0.000 0.455 196 G N -0.279 108.399 108.800 -0.203 0.000 2.432 196 G HA2 -0.266 3.699 3.960 0.008 0.000 0.219 196 G HA3 -0.266 3.699 3.960 0.008 0.000 0.219 196 G C 1.330 176.195 174.900 -0.057 0.000 1.135 196 G CA 0.498 45.515 45.100 -0.138 0.000 0.767 196 G HN 0.220 nan 8.290 nan 0.000 0.550 197 Y N 0.748 120.944 120.300 -0.174 0.000 2.145 197 Y HA 0.019 4.570 4.550 0.002 0.000 0.286 197 Y C 2.819 178.609 175.900 -0.182 0.000 1.145 197 Y CA 0.241 58.212 58.100 -0.215 0.000 1.148 197 Y CB -0.979 37.248 38.460 -0.389 0.000 0.981 197 Y HN 0.084 nan 8.280 nan 0.000 0.507 198 L N -0.468 120.715 121.223 -0.067 0.000 2.017 198 L HA -0.264 4.080 4.340 0.008 0.000 0.208 198 L C 2.613 179.548 176.870 0.108 0.000 1.073 198 L CA 1.647 56.491 54.840 0.006 0.000 0.745 198 L CB -0.731 41.355 42.059 0.045 0.000 0.894 198 L HN 0.241 nan 8.230 nan 0.000 0.432 199 Q N 0.082 119.920 119.800 0.062 0.000 2.096 199 Q HA -0.266 4.079 4.340 0.008 0.000 0.204 199 Q C 2.425 178.460 176.000 0.059 0.000 0.982 199 Q CA 1.642 57.479 55.803 0.057 0.000 0.850 199 Q CB -0.023 28.730 28.738 0.025 0.000 0.901 199 Q HN 0.329 nan 8.270 nan 0.000 0.422 200 R N -0.604 119.938 120.500 0.070 0.000 2.081 200 R HA -0.206 4.139 4.340 0.008 0.000 0.235 200 R C 2.134 178.489 176.300 0.092 0.000 1.131 200 R CA 1.670 57.813 56.100 0.073 0.000 0.960 200 R CB -0.435 29.919 30.300 0.090 0.000 0.856 200 R HN 0.395 nan 8.270 nan 0.000 0.436 201 Y N 0.388 120.684 120.300 -0.008 0.000 2.242 201 Y HA -0.179 4.373 4.550 0.003 0.000 0.291 201 Y C 2.162 178.087 175.900 0.041 0.000 1.137 201 Y CA 1.436 59.529 58.100 -0.012 0.000 1.181 201 Y CB 0.098 38.508 38.460 -0.082 0.000 0.989 201 Y HN 0.037 nan 8.280 nan 0.000 0.527 202 M N -0.247 119.329 119.600 -0.039 0.000 2.229 202 M HA -0.133 4.351 4.480 0.008 0.000 0.264 202 M C 2.335 178.566 176.300 -0.116 0.000 1.063 202 M CA 1.481 56.730 55.300 -0.084 0.000 1.114 202 M CB -1.336 31.292 32.600 0.046 0.000 1.387 202 M HN 0.493 nan 8.290 nan 0.000 0.420 203 A N 0.178 122.957 122.820 -0.068 0.000 1.935 203 A HA -0.056 4.269 4.320 0.008 0.000 0.214 203 A C 2.273 179.816 177.584 -0.069 0.000 1.178 203 A CA 1.874 53.879 52.037 -0.053 0.000 0.640 203 A CB -0.641 18.348 19.000 -0.018 0.000 0.825 203 A HN 0.557 nan 8.150 nan 0.000 0.447 204 T N -5.636 108.869 114.554 -0.081 0.000 3.034 204 T HA 0.404 4.758 4.350 0.008 0.000 0.248 204 T C 1.559 176.198 174.700 -0.102 0.000 1.040 204 T CA 1.222 63.285 62.100 -0.061 0.000 1.107 204 T CB 0.094 68.959 68.868 -0.005 0.000 0.932 204 T HN 1.648 nan 8.240 nan 0.000 0.474 205 G N 1.579 110.228 108.800 -0.252 0.000 2.179 205 G HA2 -0.279 3.686 3.960 0.008 0.000 0.260 205 G HA3 -0.279 3.686 3.960 0.008 0.000 0.260 205 G C -0.103 174.823 174.900 0.042 0.000 0.977 205 G CA 0.318 45.239 45.100 -0.299 0.000 0.641 205 G HN 0.851 nan 8.290 nan 0.000 0.533 206 E N 1.071 121.340 120.200 0.116 0.000 2.104 206 E HA 0.362 4.716 4.350 0.008 0.000 0.278 206 E C 0.282 177.042 176.600 0.266 0.000 1.127 206 E CA -0.468 56.032 56.400 0.165 0.000 0.897 206 E CB 0.088 29.842 29.700 0.090 0.000 1.043 206 E HN 0.323 nan 8.360 nan 0.000 0.410 207 K N 3.833 124.353 120.400 0.200 0.000 2.402 207 K HA 0.068 4.393 4.320 0.008 0.000 0.285 207 K C 0.826 177.407 176.600 -0.032 0.000 1.054 207 K CA 0.263 56.570 56.287 0.033 0.000 1.001 207 K CB 0.700 33.208 32.500 0.014 0.000 0.946 207 K HN 0.445 nan 8.250 nan 0.000 0.473 208 R N 2.463 122.900 120.500 -0.106 0.000 2.307 208 R HA 0.201 4.546 4.340 0.008 0.000 0.200 208 R C 1.278 177.490 176.300 -0.148 0.000 0.893 208 R CA 0.409 56.443 56.100 -0.111 0.000 1.042 208 R CB 0.355 30.577 30.300 -0.130 0.000 1.059 208 R HN 0.584 nan 8.270 nan 0.000 0.530 209 I N -0.100 120.358 120.570 -0.187 0.000 4.864 209 I HA 0.194 4.368 4.170 0.008 0.000 0.337 209 I C -0.387 175.644 176.117 -0.144 0.000 1.283 209 I CA -0.078 61.122 61.300 -0.167 0.000 1.350 209 I CB 1.074 38.953 38.000 -0.200 0.000 1.412 209 I HN -0.113 nan 8.210 nan 0.000 0.487 210 I N 1.959 122.417 120.570 -0.187 0.000 2.496 210 I HA 0.224 4.399 4.170 0.008 0.000 0.285 210 I C 1.532 177.613 176.117 -0.060 0.000 1.080 210 I CA 0.886 62.106 61.300 -0.133 0.000 1.404 210 I CB 0.642 38.527 38.000 -0.191 0.000 1.403 210 I HN 0.405 nan 8.210 nan 0.000 0.539 211 G N 6.192 114.976 108.800 -0.026 0.000 2.212 211 G HA2 -0.292 3.673 3.960 0.008 0.000 0.266 211 G HA3 -0.292 3.673 3.960 0.008 0.000 0.266 211 G C 0.243 175.131 174.900 -0.020 0.000 0.978 211 G CA 0.129 45.221 45.100 -0.013 0.000 0.632 211 G HN 0.632 nan 8.290 nan 0.000 0.537 212 I N 2.203 122.753 120.570 -0.033 0.000 2.862 212 I HA 0.262 4.437 4.170 0.008 0.000 0.285 212 I C -0.587 175.508 176.117 -0.038 0.000 1.339 212 I CA -1.119 60.161 61.300 -0.034 0.000 1.002 212 I CB 0.678 38.654 38.000 -0.041 0.000 1.618 212 I HN -0.073 nan 8.210 nan 0.000 0.593 213 D N 4.371 124.757 120.400 -0.025 0.000 2.406 213 D HA 0.192 4.837 4.640 0.008 0.000 0.234 213 D C 0.329 176.613 176.300 -0.026 0.000 1.196 213 D CA 0.255 54.244 54.000 -0.019 0.000 0.881 213 D CB 1.006 41.803 40.800 -0.005 0.000 1.205 213 D HN 0.573 nan 8.370 nan 0.000 0.453 214 R N -1.524 118.959 120.500 -0.029 0.000 2.728 214 R HA 0.505 4.850 4.340 0.008 0.000 0.274 214 R C -2.147 174.135 176.300 -0.030 0.000 1.030 214 R CA -0.935 55.147 56.100 -0.031 0.000 0.876 214 R CB 0.588 30.860 30.300 -0.045 0.000 1.259 214 R HN 0.160 nan 8.270 nan 0.000 0.468 215 V N 2.901 122.803 119.914 -0.020 0.000 2.432 215 V HA 0.530 4.655 4.120 0.008 0.000 0.275 215 V C 0.391 176.465 176.094 -0.032 0.000 1.043 215 V CA 0.133 62.423 62.300 -0.017 0.000 0.925 215 V CB 0.777 32.605 31.823 0.007 0.000 0.985 215 V HN 0.670 nan 8.190 nan 0.000 0.466 216 V N 2.491 122.349 119.914 -0.092 0.000 3.329 216 V HA 0.836 4.961 4.120 0.008 0.000 0.308 216 V C -0.327 175.664 176.094 -0.172 0.000 1.375 216 V CA -0.693 61.489 62.300 -0.197 0.000 1.015 216 V CB 1.993 33.484 31.823 -0.552 0.000 1.155 216 V HN 0.632 nan 8.190 nan 0.000 0.479 217 S N -0.783 114.747 115.700 -0.284 0.000 2.549 217 S HA 0.869 5.343 4.470 0.008 0.000 0.280 217 S C -0.151 174.211 174.600 -0.396 0.000 1.109 217 S CA -0.018 58.031 58.200 -0.252 0.000 0.905 217 S CB 1.586 64.771 63.200 -0.026 0.000 1.081 217 S HN 1.441 nan 8.310 nan 0.000 0.477 218 G N 0.319 108.628 108.800 -0.818 0.000 2.537 218 G HA2 0.663 4.628 3.960 0.008 0.000 0.323 218 G HA3 0.663 4.628 3.960 0.008 0.000 0.323 218 G C -1.414 173.181 174.900 -0.509 0.000 1.207 218 G CA -0.540 44.139 45.100 -0.703 0.000 0.976 218 G HN 0.563 nan 8.290 nan 0.000 0.487 219 Q N -0.315 119.533 119.800 0.080 0.000 2.323 219 Q HA 0.440 4.785 4.340 0.008 0.000 0.271 219 Q C -0.155 176.145 176.000 0.500 0.000 1.048 219 Q CA -0.707 55.230 55.803 0.223 0.000 0.792 219 Q CB 1.823 30.668 28.738 0.178 0.000 1.280 219 Q HN 0.572 nan 8.270 nan 0.000 0.441 220 R N 1.811 122.563 120.500 0.421 0.000 2.546 220 R HA 0.188 4.533 4.340 0.008 0.000 0.266 220 R C 0.850 177.274 176.300 0.206 0.000 1.086 220 R CA -0.499 55.827 56.100 0.376 0.000 1.160 220 R CB 0.598 31.008 30.300 0.183 0.000 1.138 220 R HN 0.622 nan 8.270 nan 0.000 0.567 221 K N 1.109 121.469 120.400 -0.067 0.000 2.152 221 K HA -0.188 4.136 4.320 0.008 0.000 0.206 221 K C 0.818 177.373 176.600 -0.075 0.000 1.048 221 K CA 2.250 58.361 56.287 -0.292 0.000 0.933 221 K CB -0.091 31.902 32.500 -0.845 0.000 0.721 221 K HN 0.634 nan 8.250 nan 0.000 0.447 222 D N -1.556 118.820 120.400 -0.042 0.000 2.378 222 D HA 0.014 4.659 4.640 0.008 0.000 0.227 222 D C 1.118 177.439 176.300 0.034 0.000 1.012 222 D CA 0.878 54.875 54.000 -0.006 0.000 0.905 222 D CB 0.181 40.976 40.800 -0.009 0.000 0.895 222 D HN 0.429 nan 8.370 nan 0.000 0.532 223 G N -0.140 108.700 108.800 0.068 0.000 2.241 223 G HA2 -0.303 3.662 3.960 0.008 0.000 0.244 223 G HA3 -0.303 3.662 3.960 0.008 0.000 0.244 223 G C 0.513 175.468 174.900 0.091 0.000 0.998 223 G CA 0.331 45.480 45.100 0.081 0.000 0.621 223 G HN 0.866 nan 8.290 nan 0.000 0.519 224 S N 0.513 116.269 115.700 0.094 0.000 2.593 224 S HA 0.633 5.107 4.470 0.008 0.000 0.269 224 S C 0.362 175.054 174.600 0.153 0.000 1.334 224 S CA 0.867 59.130 58.200 0.104 0.000 1.015 224 S CB 1.632 64.886 63.200 0.090 0.000 0.912 224 S HN 1.686 nan 8.310 nan 0.000 0.541 225 T N -1.060 113.574 114.554 0.133 0.000 2.942 225 T HA 0.804 5.158 4.350 0.008 0.000 0.289 225 T C -0.711 174.091 174.700 0.170 0.000 1.044 225 T CA -0.989 61.166 62.100 0.091 0.000 1.023 225 T CB 0.966 69.847 68.868 0.022 0.000 1.123 225 T HN 1.058 nan 8.240 nan 0.000 0.512 226 F N -1.449 118.509 119.950 0.014 0.000 2.608 226 F HA 0.771 5.303 4.527 0.009 0.000 0.309 226 F C -3.202 172.598 175.800 0.000 0.000 1.103 226 F CA -2.843 55.150 58.000 -0.012 0.000 0.954 226 F CB 0.875 39.838 39.000 -0.062 0.000 1.267 226 F HN 0.415 nan 8.300 nan 0.000 0.444 227 P HA 0.462 nan 4.420 nan 0.000 0.278 227 P C -1.138 176.230 177.300 0.114 0.000 1.238 227 P CA -0.224 62.901 63.100 0.041 0.000 0.794 227 P CB 1.683 33.420 31.700 0.062 0.000 0.955 228 M N -0.659 118.962 119.600 0.035 0.000 2.534 228 M HA 0.545 5.030 4.480 0.008 0.000 0.280 228 M C -1.131 175.190 176.300 0.034 0.000 1.217 228 M CA -0.973 54.385 55.300 0.095 0.000 0.893 228 M CB 2.551 35.240 32.600 0.148 0.000 1.730 228 M HN -0.082 nan 8.290 nan 0.000 0.483 229 K N 1.659 122.091 120.400 0.053 0.000 2.130 229 K HA 0.733 5.058 4.320 0.008 0.000 0.268 229 K C -1.746 174.881 176.600 0.045 0.000 0.983 229 K CA -0.715 55.590 56.287 0.030 0.000 0.893 229 K CB 2.246 34.765 32.500 0.031 0.000 1.066 229 K HN 0.747 nan 8.250 nan 0.000 0.450 230 L N 1.580 122.816 121.223 0.021 0.000 2.385 230 L HA 0.577 4.922 4.340 0.008 0.000 0.273 230 L C -1.473 175.424 176.870 0.045 0.000 0.990 230 L CA -0.221 54.641 54.840 0.038 0.000 0.821 230 L CB 1.887 43.938 42.059 -0.012 0.000 1.279 230 L HN 0.688 nan 8.230 nan 0.000 0.412 231 A N 4.501 127.390 122.820 0.116 0.000 2.356 231 A HA 0.773 5.098 4.320 0.008 0.000 0.310 231 A C -1.545 176.162 177.584 0.206 0.000 1.075 231 A CA -0.509 51.607 52.037 0.132 0.000 0.746 231 A CB 1.773 20.859 19.000 0.143 0.000 1.221 231 A HN 0.893 nan 8.150 nan 0.000 0.443 232 V N 2.147 122.125 119.914 0.106 0.000 2.680 232 V HA 0.946 5.071 4.120 0.008 0.000 0.309 232 V C 0.246 176.411 176.094 0.120 0.000 1.052 232 V CA 0.530 62.882 62.300 0.087 0.000 0.908 232 V CB 1.882 33.661 31.823 -0.073 0.000 1.001 232 V HN 1.496 nan 8.190 nan 0.000 0.431 233 G N 4.288 113.211 108.800 0.204 0.000 2.818 233 G HA2 0.790 4.754 3.960 0.008 0.000 0.286 233 G HA3 0.790 4.754 3.960 0.008 0.000 0.286 233 G C -1.309 173.758 174.900 0.279 0.000 1.364 233 G CA -0.466 44.770 45.100 0.228 0.000 0.938 233 G HN 1.061 nan 8.290 nan 0.000 0.490 234 E N -1.503 118.864 120.200 0.279 0.000 2.356 234 E HA 0.626 4.981 4.350 0.008 0.000 0.275 234 E C -0.713 176.018 176.600 0.218 0.000 0.904 234 E CA -0.961 55.632 56.400 0.320 0.000 0.757 234 E CB 2.293 32.242 29.700 0.416 0.000 1.232 234 E HN 0.769 nan 8.360 nan 0.000 0.442 235 M N 0.753 120.468 119.600 0.192 0.000 2.631 235 M HA 0.669 5.153 4.480 0.008 0.000 0.288 235 M C -1.457 174.936 176.300 0.155 0.000 1.260 235 M CA -0.977 54.419 55.300 0.161 0.000 0.842 235 M CB 2.754 35.448 32.600 0.156 0.000 1.743 235 M HN 0.469 nan 8.290 nan 0.000 0.461 236 R N 0.707 121.284 120.500 0.128 0.000 2.670 236 R HA 0.657 5.002 4.340 0.008 0.000 0.289 236 R C -1.344 175.037 176.300 0.135 0.000 0.965 236 R CA -0.614 55.553 56.100 0.112 0.000 0.899 236 R CB 2.361 32.696 30.300 0.057 0.000 1.173 236 R HN 0.815 nan 8.270 nan 0.000 0.456 237 S N 1.384 117.189 115.700 0.174 0.000 2.746 237 S HA 0.423 4.898 4.470 0.008 0.000 0.273 237 S C 0.223 174.897 174.600 0.123 0.000 1.172 237 S CA 0.127 58.421 58.200 0.156 0.000 1.116 237 S CB 1.063 64.383 63.200 0.200 0.000 1.057 237 S HN 0.949 nan 8.310 nan 0.000 0.483 238 G N 2.819 111.662 108.800 0.071 0.000 2.323 238 G HA2 0.065 4.030 3.960 0.008 0.000 0.292 238 G HA3 0.065 4.030 3.960 0.008 0.000 0.292 238 G C 1.310 176.227 174.900 0.028 0.000 1.040 238 G CA 0.748 45.876 45.100 0.047 0.000 0.942 238 G HN 2.324 nan 8.290 nan 0.000 0.506 239 G N -1.287 107.522 108.800 0.015 0.000 2.225 239 G HA2 -0.248 3.717 3.960 0.008 0.000 0.254 239 G HA3 -0.248 3.717 3.960 0.008 0.000 0.254 239 G C 0.224 175.092 174.900 -0.052 0.000 0.988 239 G CA 1.222 46.313 45.100 -0.014 0.000 0.625 239 G HN 1.415 nan 8.290 nan 0.000 0.527 240 E N 0.215 120.381 120.200 -0.056 0.000 2.204 240 E HA 0.617 4.971 4.350 0.008 0.000 0.276 240 E C 0.216 176.647 176.600 -0.281 0.000 0.974 240 E CA -1.025 55.254 56.400 -0.201 0.000 0.815 240 E CB 0.769 30.332 29.700 -0.229 0.000 1.119 240 E HN 0.368 nan 8.360 nan 0.000 0.393 241 R N 3.762 123.989 120.500 -0.455 0.000 2.407 241 R HA 0.414 4.758 4.340 0.008 0.000 0.303 241 R C -1.488 174.337 176.300 -0.791 0.000 0.981 241 R CA -0.259 55.587 56.100 -0.422 0.000 0.905 241 R CB 0.625 30.730 30.300 -0.325 0.000 1.099 241 R HN 0.363 nan 8.270 nan 0.000 0.459 242 F N 3.404 123.201 119.950 -0.255 0.000 2.565 242 F HA 0.457 4.990 4.527 0.010 0.000 0.313 242 F C -0.704 174.974 175.800 -0.203 0.000 1.091 242 F CA -0.636 57.208 58.000 -0.261 0.000 0.915 242 F CB 1.655 40.596 39.000 -0.097 0.000 1.208 242 F HN 0.353 nan 8.300 nan 0.000 0.453 243 F N 0.751 120.832 119.950 0.218 0.000 2.399 243 F HA 0.569 5.100 4.527 0.007 0.000 0.334 243 F C 0.415 176.264 175.800 0.081 0.000 1.097 243 F CA -0.801 57.278 58.000 0.132 0.000 1.076 243 F CB 2.018 41.077 39.000 0.100 0.000 1.162 243 F HN 0.386 nan 8.300 nan 0.000 0.495 244 T N -0.249 114.444 114.554 0.231 0.000 2.856 244 T HA 0.787 5.141 4.350 0.008 0.000 0.283 244 T C -0.348 174.256 174.700 -0.160 0.000 1.008 244 T CA -0.885 61.198 62.100 -0.029 0.000 0.997 244 T CB 1.736 70.571 68.868 -0.055 0.000 0.992 244 T HN 0.842 nan 8.240 nan 0.000 0.454 245 G N 1.625 110.206 108.800 -0.366 0.000 2.590 245 G HA2 0.639 4.604 3.960 0.008 0.000 0.310 245 G HA3 0.639 4.604 3.960 0.008 0.000 0.310 245 G C -1.426 173.162 174.900 -0.519 0.000 1.347 245 G CA -0.850 44.086 45.100 -0.274 0.000 0.963 245 G HN 0.621 nan 8.290 nan 0.000 0.494 246 F N 1.677 121.651 119.950 0.040 0.000 2.402 246 F HA 0.534 5.065 4.527 0.006 0.000 0.355 246 F C 0.267 176.093 175.800 0.045 0.000 1.123 246 F CA -0.706 57.315 58.000 0.035 0.000 1.021 246 F CB 2.033 41.045 39.000 0.021 0.000 1.160 246 F HN 0.126 nan 8.300 nan 0.000 0.451 247 I N 3.743 124.421 120.570 0.180 0.000 2.378 247 I HA 0.454 4.629 4.170 0.008 0.000 0.291 247 I C -0.339 175.856 176.117 0.130 0.000 0.992 247 I CA -0.708 60.694 61.300 0.169 0.000 1.154 247 I CB 1.903 40.050 38.000 0.244 0.000 1.315 247 I HN 0.526 nan 8.210 nan 0.000 0.448 248 R N 4.657 125.226 120.500 0.114 0.000 2.360 248 R HA 0.240 4.585 4.340 0.008 0.000 0.318 248 R C -0.871 175.478 176.300 0.082 0.000 0.950 248 R CA -0.666 55.474 56.100 0.067 0.000 0.837 248 R CB 0.960 31.291 30.300 0.051 0.000 1.165 248 R HN 0.521 nan 8.270 nan 0.000 0.458 249 D N 4.806 125.219 120.400 0.022 0.000 2.401 249 D HA -0.003 4.642 4.640 0.008 0.000 0.254 249 D C 0.382 176.708 176.300 0.043 0.000 1.192 249 D CA 0.104 54.126 54.000 0.037 0.000 0.885 249 D CB 0.929 41.575 40.800 -0.255 0.000 1.147 249 D HN 0.623 nan 8.370 nan 0.000 0.478 250 L N 3.314 124.597 121.223 0.099 0.000 2.685 250 L HA 0.105 4.449 4.340 0.008 0.000 0.233 250 L C 1.057 177.956 176.870 0.048 0.000 1.173 250 L CA -0.177 54.697 54.840 0.057 0.000 0.961 250 L CB -0.138 41.955 42.059 0.056 0.000 1.217 250 L HN 0.295 nan 8.230 nan 0.000 0.478 251 T N 0.000 114.582 114.554 0.047 0.000 3.816 251 T HA 0.000 4.355 4.350 0.008 0.000 0.228 251 T CA 0.000 62.120 62.100 0.033 0.000 1.349 251 T CB 0.000 68.880 68.868 0.021 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658