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 1d06_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 3.963 3.960 0.005 0.000 0.244 122 G C 0.000 174.924 174.900 0.039 0.000 0.946 122 G CA 0.000 45.116 45.100 0.027 0.000 0.502 123 S N -0.955 114.766 115.700 0.035 0.000 2.410 123 S HA 0.274 4.748 4.470 0.005 0.000 0.304 123 S C 1.091 175.728 174.600 0.062 0.000 1.095 123 S CA -0.242 57.985 58.200 0.045 0.000 1.089 123 S CB 0.301 63.514 63.200 0.022 0.000 0.968 123 S HN 0.734 nan 8.310 nan 0.000 0.480 124 H N 5.720 124.791 119.070 0.000 0.000 2.387 124 H HA -0.104 4.455 4.556 0.005 0.000 0.299 124 H C 1.817 177.146 175.328 0.001 0.000 1.099 124 H CA 1.988 58.036 56.048 0.001 0.000 1.315 124 H CB 0.086 29.848 29.762 0.001 0.000 1.380 124 H HN 0.692 nan 8.280 nan 0.000 0.513 125 M N 0.779 120.379 119.600 -0.001 0.000 2.065 125 M HA -0.175 4.308 4.480 0.005 0.000 0.259 125 M C 2.221 178.472 176.300 -0.082 0.000 1.069 125 M CA 1.396 56.668 55.300 -0.047 0.000 1.110 125 M CB -0.606 32.001 32.600 0.011 0.000 1.328 125 M HN 0.344 nan 8.290 nan 0.000 0.405 126 L N -0.269 120.924 121.223 -0.049 0.000 2.093 126 L HA -0.196 4.147 4.340 0.005 0.000 0.208 126 L C 2.239 179.069 176.870 -0.067 0.000 1.085 126 L CA 1.210 56.023 54.840 -0.045 0.000 0.755 126 L CB -0.575 41.471 42.059 -0.022 0.000 0.904 126 L HN 0.366 nan 8.230 nan 0.000 0.435 127 E N -0.508 119.640 120.200 -0.087 0.000 2.072 127 E HA -0.176 4.177 4.350 0.005 0.000 0.191 127 E C 2.053 178.569 176.600 -0.140 0.000 0.985 127 E CA 1.673 58.016 56.400 -0.094 0.000 0.801 127 E CB -0.012 29.643 29.700 -0.076 0.000 0.750 127 E HN 0.377 nan 8.360 nan 0.000 0.452 128 T N 0.956 115.364 114.554 -0.242 0.000 2.833 128 T HA -0.157 4.197 4.350 0.005 0.000 0.269 128 T C 1.492 176.122 174.700 -0.117 0.000 1.054 128 T CA 1.167 63.129 62.100 -0.230 0.000 1.135 128 T CB -0.159 68.517 68.868 -0.320 0.000 0.869 128 T HN 0.230 nan 8.240 nan 0.000 0.466 129 E N 0.690 120.835 120.200 -0.092 0.000 2.072 129 E HA -0.143 4.210 4.350 0.005 0.000 0.191 129 E C 2.000 178.571 176.600 -0.047 0.000 0.985 129 E CA 1.019 57.385 56.400 -0.056 0.000 0.801 129 E CB -0.102 29.572 29.700 -0.043 0.000 0.750 129 E HN 0.313 nan 8.360 nan 0.000 0.452 130 D N 0.032 120.401 120.400 -0.050 0.000 2.144 130 D HA -0.103 4.541 4.640 0.005 0.000 0.200 130 D C 1.915 178.192 176.300 -0.037 0.000 0.978 130 D CA 0.446 54.423 54.000 -0.039 0.000 0.833 130 D CB 0.117 40.896 40.800 -0.035 0.000 0.961 130 D HN -0.060 nan 8.370 nan 0.000 0.470 131 V N -0.134 119.752 119.914 -0.046 0.000 2.343 131 V HA -0.200 3.923 4.120 0.005 0.000 0.247 131 V C 2.539 178.616 176.094 -0.028 0.000 1.051 131 V CA 1.041 63.320 62.300 -0.036 0.000 1.036 131 V CB -0.299 31.497 31.823 -0.045 0.000 0.654 131 V HN 0.101 nan 8.190 nan 0.000 0.451 132 V N -0.488 119.406 119.914 -0.033 0.000 2.427 132 V HA -0.209 3.914 4.120 0.005 0.000 0.248 132 V C 2.573 178.655 176.094 -0.020 0.000 1.051 132 V CA 1.854 64.141 62.300 -0.022 0.000 1.048 132 V CB -0.680 31.129 31.823 -0.024 0.000 0.666 132 V HN 0.461 nan 8.190 nan 0.000 0.456 133 R N -0.101 120.384 120.500 -0.025 0.000 2.081 133 R HA -0.116 4.227 4.340 0.005 0.000 0.235 133 R C 2.423 178.705 176.300 -0.031 0.000 1.131 133 R CA 1.521 57.604 56.100 -0.028 0.000 0.960 133 R CB -0.525 29.757 30.300 -0.030 0.000 0.856 133 R HN 0.533 nan 8.270 nan 0.000 0.436 134 A N 0.813 123.617 122.820 -0.027 0.000 1.898 134 A HA -0.145 4.178 4.320 0.005 0.000 0.216 134 A C 2.053 179.626 177.584 -0.018 0.000 1.181 134 A CA 1.109 53.131 52.037 -0.025 0.000 0.620 134 A CB -0.374 18.615 19.000 -0.019 0.000 0.819 134 A HN 0.178 nan 8.150 nan 0.000 0.442 135 R N -0.532 119.961 120.500 -0.011 0.000 2.241 135 R HA -0.101 4.242 4.340 0.005 0.000 0.224 135 R C 0.193 176.495 176.300 0.004 0.000 1.101 135 R CA 1.225 57.324 56.100 -0.001 0.000 0.995 135 R CB -0.041 30.260 30.300 0.002 0.000 0.870 135 R HN 0.394 nan 8.270 nan 0.000 0.463 136 D N -0.295 120.102 120.400 -0.005 0.000 2.368 136 D HA 0.125 4.768 4.640 0.005 0.000 0.218 136 D C -0.401 175.892 176.300 -0.011 0.000 1.112 136 D CA 0.077 54.081 54.000 0.006 0.000 0.834 136 D CB 0.575 41.378 40.800 0.006 0.000 0.953 136 D HN 0.174 nan 8.370 nan 0.000 0.505 137 A N 0.932 123.728 122.820 -0.040 0.000 2.407 137 A HA 0.168 4.491 4.320 0.005 0.000 0.248 137 A C 0.234 177.806 177.584 -0.019 0.000 1.082 137 A CA -0.276 51.694 52.037 -0.111 0.000 0.785 137 A CB 0.197 19.147 19.000 -0.083 0.000 1.020 137 A HN 0.136 nan 8.150 nan 0.000 0.489 138 H N 1.350 120.415 119.070 -0.008 0.000 2.852 138 H HA 0.013 4.572 4.556 0.005 0.000 0.362 138 H C 1.244 176.563 175.328 -0.014 0.000 1.122 138 H CA 0.159 56.199 56.048 -0.014 0.000 1.419 138 H CB 0.317 30.072 29.762 -0.013 0.000 1.401 138 H HN 0.648 nan 8.280 nan 0.000 0.609 139 L N 2.486 123.774 121.223 0.108 0.000 2.079 139 L HA -0.229 4.115 4.340 0.005 0.000 0.210 139 L C 2.265 179.161 176.870 0.045 0.000 1.081 139 L CA 1.638 56.502 54.840 0.041 0.000 0.752 139 L CB -0.270 41.779 42.059 -0.016 0.000 0.896 139 L HN 0.578 nan 8.230 nan 0.000 0.433 140 R N -1.174 119.365 120.500 0.065 0.000 2.092 140 R HA -0.054 4.289 4.340 0.005 0.000 0.231 140 R C 2.051 178.382 176.300 0.052 0.000 1.119 140 R CA 1.464 57.597 56.100 0.055 0.000 0.970 140 R CB -1.095 29.244 30.300 0.065 0.000 0.864 140 R HN 0.357 nan 8.270 nan 0.000 0.440 141 S N 1.373 117.108 115.700 0.058 0.000 2.402 141 S HA -0.027 4.446 4.470 0.005 0.000 0.229 141 S C 2.044 176.654 174.600 0.016 0.000 1.021 141 S CA 1.057 59.270 58.200 0.021 0.000 0.974 141 S CB -0.266 62.921 63.200 -0.023 0.000 0.800 141 S HN 0.208 nan 8.310 nan 0.000 0.484 142 I N 1.453 122.038 120.570 0.025 0.000 2.162 142 I HA -0.108 4.065 4.170 0.005 0.000 0.238 142 I C 2.114 178.255 176.117 0.040 0.000 1.076 142 I CA 1.133 62.450 61.300 0.028 0.000 1.353 142 I CB -0.469 37.552 38.000 0.034 0.000 1.063 142 I HN 0.196 nan 8.210 nan 0.000 0.408 143 L N 0.471 121.720 121.223 0.044 0.000 2.191 143 L HA -0.204 4.139 4.340 0.005 0.000 0.212 143 L C 1.706 178.598 176.870 0.037 0.000 1.103 143 L CA 1.019 55.889 54.840 0.050 0.000 0.769 143 L CB -0.688 41.387 42.059 0.026 0.000 0.908 143 L HN 0.280 nan 8.230 nan 0.000 0.438 144 D N -0.686 119.731 120.400 0.028 0.000 2.350 144 D HA -0.116 4.527 4.640 0.005 0.000 0.216 144 D C 2.140 178.452 176.300 0.020 0.000 0.968 144 D CA 1.391 55.403 54.000 0.020 0.000 0.894 144 D CB 0.113 40.925 40.800 0.021 0.000 0.909 144 D HN 0.378 nan 8.370 nan 0.000 0.520 145 T N -2.701 111.869 114.554 0.025 0.000 3.067 145 T HA 0.061 4.414 4.350 0.005 0.000 0.257 145 T C 0.963 175.681 174.700 0.029 0.000 1.105 145 T CA -0.173 61.940 62.100 0.021 0.000 1.104 145 T CB -0.066 68.812 68.868 0.017 0.000 0.925 145 T HN -0.205 nan 8.240 nan 0.000 0.498 146 V N 4.334 124.278 119.914 0.051 0.000 2.485 146 V HA 0.149 4.272 4.120 0.005 0.000 0.287 146 V C -0.996 175.130 176.094 0.054 0.000 1.022 146 V CA -1.237 61.108 62.300 0.075 0.000 1.067 146 V CB 0.986 32.904 31.823 0.158 0.000 0.967 146 V HN 0.280 nan 8.190 nan 0.000 0.479 147 P HA -0.066 nan 4.420 nan 0.000 0.215 147 P C 0.279 177.594 177.300 0.025 0.000 1.153 147 P CA 0.954 64.066 63.100 0.020 0.000 0.853 147 P CB 0.148 31.853 31.700 0.009 0.000 0.788 148 D N -0.598 119.840 120.400 0.063 0.000 2.344 148 D HA 0.277 4.920 4.640 0.005 0.000 0.244 148 D C 0.380 176.715 176.300 0.058 0.000 1.134 148 D CA -0.185 53.860 54.000 0.075 0.000 0.930 148 D CB 0.356 41.244 40.800 0.147 0.000 1.175 148 D HN -0.023 nan 8.370 nan 0.000 0.437 149 A N 1.198 124.034 122.820 0.026 0.000 2.488 149 A HA 0.393 4.716 4.320 0.005 0.000 0.249 149 A C 0.130 177.690 177.584 -0.040 0.000 1.083 149 A CA 0.218 52.240 52.037 -0.026 0.000 0.768 149 A CB 0.041 19.063 19.000 0.036 0.000 1.017 149 A HN 0.397 nan 8.150 nan 0.000 0.496 150 T N 2.083 116.550 114.554 -0.146 0.000 2.848 150 T HA 0.562 4.915 4.350 0.005 0.000 0.285 150 T C -0.668 173.884 174.700 -0.246 0.000 0.995 150 T CA -0.362 61.594 62.100 -0.241 0.000 0.970 150 T CB 1.443 70.186 68.868 -0.209 0.000 0.976 150 T HN 0.508 nan 8.240 nan 0.000 0.441 151 V N 3.077 122.850 119.914 -0.235 0.000 2.656 151 V HA 0.656 4.779 4.120 0.005 0.000 0.307 151 V C -0.522 175.524 176.094 -0.081 0.000 1.051 151 V CA -0.797 61.453 62.300 -0.083 0.000 0.893 151 V CB 2.120 33.936 31.823 -0.011 0.000 0.999 151 V HN 0.716 nan 8.190 nan 0.000 0.426 152 V N 3.188 123.097 119.914 -0.009 0.000 2.555 152 V HA 0.857 4.981 4.120 0.005 0.000 0.302 152 V C -0.017 176.128 176.094 0.084 0.000 1.038 152 V CA -0.257 62.053 62.300 0.017 0.000 0.887 152 V CB 2.026 33.824 31.823 -0.042 0.000 0.991 152 V HN 1.057 nan 8.190 nan 0.000 0.434 153 S N 3.244 119.052 115.700 0.179 0.000 2.618 153 S HA 0.912 5.385 4.470 0.005 0.000 0.277 153 S C -0.324 174.444 174.600 0.280 0.000 1.138 153 S CA -0.125 58.199 58.200 0.207 0.000 0.844 153 S CB 1.978 65.294 63.200 0.193 0.000 1.127 153 S HN 1.401 nan 8.310 nan 0.000 0.474 154 A N 1.170 124.115 122.820 0.208 0.000 2.296 154 A HA 0.536 4.859 4.320 0.005 0.000 0.264 154 A C 1.636 179.160 177.584 -0.101 0.000 1.097 154 A CA 0.147 52.186 52.037 0.004 0.000 0.811 154 A CB -0.571 18.431 19.000 0.004 0.000 1.072 154 A HN 1.656 nan 8.150 nan 0.000 0.495 155 T N -1.859 112.510 114.554 -0.308 0.000 2.977 155 T HA -0.124 4.229 4.350 0.005 0.000 0.271 155 T C 0.639 175.417 174.700 0.130 0.000 1.105 155 T CA 1.523 63.504 62.100 -0.198 0.000 1.116 155 T CB -0.422 68.281 68.868 -0.274 0.000 0.878 155 T HN 0.738 nan 8.240 nan 0.000 0.509 156 D N 0.436 120.873 120.400 0.062 0.000 2.328 156 D HA 0.257 4.900 4.640 0.005 0.000 0.221 156 D C 1.569 177.942 176.300 0.121 0.000 1.072 156 D CA 0.354 54.406 54.000 0.087 0.000 0.850 156 D CB -0.605 40.216 40.800 0.034 0.000 0.922 156 D HN 0.554 nan 8.370 nan 0.000 0.516 157 G N -0.248 108.656 108.800 0.173 0.000 2.175 157 G HA2 -0.254 3.710 3.960 0.005 0.000 0.244 157 G HA3 -0.254 3.710 3.960 0.005 0.000 0.244 157 G C 0.316 175.273 174.900 0.094 0.000 0.982 157 G CA 0.213 45.419 45.100 0.176 0.000 0.641 157 G HN 0.416 nan 8.290 nan 0.000 0.527 158 T N 1.917 116.514 114.554 0.070 0.000 2.769 158 T HA 0.469 4.822 4.350 0.005 0.000 0.293 158 T C 1.065 175.789 174.700 0.039 0.000 0.931 158 T CA 0.007 62.126 62.100 0.032 0.000 1.139 158 T CB 0.919 69.803 68.868 0.027 0.000 0.881 158 T HN 0.340 nan 8.240 nan 0.000 0.532 159 I N 3.921 124.481 120.570 -0.016 0.000 2.598 159 I HA 0.024 4.197 4.170 0.005 0.000 0.284 159 I C 1.392 177.499 176.117 -0.018 0.000 1.140 159 I CA 0.070 61.355 61.300 -0.025 0.000 1.420 159 I CB 0.769 38.693 38.000 -0.126 0.000 1.387 159 I HN 0.526 nan 8.210 nan 0.000 0.553 160 V N 1.448 121.367 119.914 0.009 0.000 3.502 160 V HA 0.343 4.466 4.120 0.005 0.000 0.288 160 V C 0.343 176.414 176.094 -0.039 0.000 1.461 160 V CA 0.001 62.288 62.300 -0.021 0.000 1.029 160 V CB 0.471 32.274 31.823 -0.032 0.000 0.843 160 V HN 0.664 nan 8.190 nan 0.000 0.438 161 S N -0.250 115.452 115.700 0.003 0.000 2.535 161 S HA 0.738 5.211 4.470 0.005 0.000 0.272 161 S C -1.963 172.734 174.600 0.162 0.000 1.149 161 S CA -0.392 57.830 58.200 0.035 0.000 0.888 161 S CB 1.999 65.183 63.200 -0.025 0.000 1.110 161 S HN 0.410 nan 8.310 nan 0.000 0.463 162 F N 5.483 125.399 119.950 -0.056 0.000 2.831 162 F HA 0.373 4.902 4.527 0.004 0.000 0.346 162 F C 0.064 175.861 175.800 -0.005 0.000 1.224 162 F CA -0.797 57.179 58.000 -0.040 0.000 1.048 162 F CB 1.191 40.167 39.000 -0.040 0.000 1.339 162 F HN 0.773 nan 8.300 nan 0.000 0.514 163 N N 3.765 122.403 118.700 -0.102 0.000 2.327 163 N HA 0.256 4.999 4.740 0.005 0.000 0.257 163 N C 0.986 176.457 175.510 -0.064 0.000 1.281 163 N CA 0.270 53.286 53.050 -0.055 0.000 0.942 163 N CB 0.659 39.114 38.487 -0.053 0.000 1.199 163 N HN 0.590 nan 8.380 nan 0.000 0.532 164 A N 0.260 123.071 122.820 -0.015 0.000 1.892 164 A HA -0.088 4.235 4.320 0.005 0.000 0.218 164 A C 2.265 179.831 177.584 -0.030 0.000 1.188 164 A CA 2.826 54.863 52.037 0.000 0.000 0.631 164 A CB -1.563 17.441 19.000 0.008 0.000 0.822 164 A HN 0.931 nan 8.150 nan 0.000 0.447 165 A N -0.381 122.407 122.820 -0.053 0.000 1.933 165 A HA 0.141 4.464 4.320 0.005 0.000 0.218 165 A C 2.487 180.008 177.584 -0.105 0.000 1.175 165 A CA 2.174 54.172 52.037 -0.066 0.000 0.628 165 A CB -0.960 18.010 19.000 -0.050 0.000 0.814 165 A HN 1.127 nan 8.150 nan 0.000 0.444 166 A N -0.677 122.011 122.820 -0.219 0.000 1.930 166 A HA 0.056 4.379 4.320 0.005 0.000 0.217 166 A C 2.211 179.670 177.584 -0.208 0.000 1.175 166 A CA 1.620 53.411 52.037 -0.409 0.000 0.627 166 A CB -0.795 17.451 19.000 -1.257 0.000 0.815 166 A HN 0.355 nan 8.150 nan 0.000 0.443 167 V N -0.139 119.744 119.914 -0.052 0.000 2.295 167 V HA -0.266 3.857 4.120 0.005 0.000 0.246 167 V C 2.647 178.855 176.094 0.191 0.000 1.049 167 V CA 2.308 64.777 62.300 0.282 0.000 1.024 167 V CB -0.761 31.199 31.823 0.228 0.000 0.648 167 V HN 0.529 nan 8.190 nan 0.000 0.447 168 R N -0.505 120.033 120.500 0.062 0.000 2.081 168 R HA -0.218 4.125 4.340 0.005 0.000 0.235 168 R C 2.446 178.717 176.300 -0.049 0.000 1.131 168 R CA 1.814 57.917 56.100 0.005 0.000 0.960 168 R CB -0.320 29.960 30.300 -0.034 0.000 0.856 168 R HN 0.464 nan 8.270 nan 0.000 0.436 169 Q N -0.088 119.652 119.800 -0.099 0.000 2.050 169 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 169 Q C 1.348 177.142 176.000 -0.343 0.000 0.980 169 Q CA 1.844 57.451 55.803 -0.326 0.000 0.840 169 Q CB -0.080 28.380 28.738 -0.463 0.000 0.898 169 Q HN 0.294 nan 8.270 nan 0.000 0.424 170 F N -1.651 118.357 119.950 0.098 0.000 2.698 170 F HA 0.314 4.844 4.527 0.005 0.000 0.295 170 F C 1.598 177.446 175.800 0.079 0.000 1.124 170 F CA 0.636 58.790 58.000 0.258 0.000 1.426 170 F CB 0.519 39.902 39.000 0.640 0.000 1.120 170 F HN 0.267 nan 8.300 nan 0.000 0.583 171 G N -0.380 108.548 108.800 0.214 0.000 2.141 171 G HA2 -0.297 3.666 3.960 0.005 0.000 0.242 171 G HA3 -0.297 3.666 3.960 0.005 0.000 0.242 171 G C -0.263 174.623 174.900 -0.024 0.000 0.982 171 G CA -0.363 44.747 45.100 0.016 0.000 0.662 171 G HN 0.352 nan 8.290 nan 0.000 0.527 172 Y N 0.508 120.964 120.300 0.259 0.000 2.409 172 Y HA 0.688 5.241 4.550 0.006 0.000 0.339 172 Y C 0.728 176.719 175.900 0.152 0.000 1.033 172 Y CA -0.388 57.791 58.100 0.132 0.000 1.094 172 Y CB 1.767 40.209 38.460 -0.031 0.000 1.210 172 Y HN 0.410 nan 8.280 nan 0.000 0.456 173 A N 1.706 124.666 122.820 0.233 0.000 2.371 173 A HA 0.152 4.475 4.320 0.005 0.000 0.257 173 A C 1.410 179.056 177.584 0.104 0.000 1.089 173 A CA -0.260 51.876 52.037 0.165 0.000 0.794 173 A CB 0.410 19.468 19.000 0.097 0.000 1.029 173 A HN 1.026 nan 8.150 nan 0.000 0.488 174 E N 0.625 120.911 120.200 0.144 0.000 2.070 174 E HA -0.276 4.077 4.350 0.005 0.000 0.197 174 E C 1.169 177.730 176.600 -0.064 0.000 1.004 174 E CA 2.125 58.565 56.400 0.067 0.000 0.805 174 E CB -0.104 29.680 29.700 0.140 0.000 0.744 174 E HN 0.800 nan 8.360 nan 0.000 0.451 175 E N 0.679 120.868 120.200 -0.019 0.000 2.333 175 E HA -0.160 4.193 4.350 0.005 0.000 0.198 175 E C 1.681 178.241 176.600 -0.066 0.000 1.007 175 E CA 1.008 57.385 56.400 -0.039 0.000 0.845 175 E CB -0.098 29.595 29.700 -0.011 0.000 0.766 175 E HN 0.441 nan 8.360 nan 0.000 0.507 176 E N -0.032 120.125 120.200 -0.071 0.000 2.076 176 E HA -0.093 4.260 4.350 0.005 0.000 0.190 176 E C 1.906 178.380 176.600 -0.209 0.000 0.979 176 E CA 1.445 57.803 56.400 -0.071 0.000 0.807 176 E CB 0.212 29.940 29.700 0.046 0.000 0.761 176 E HN 0.354 nan 8.360 nan 0.000 0.454 177 V N -0.848 118.829 119.914 -0.394 0.000 3.307 177 V HA 0.142 4.265 4.120 0.005 0.000 0.253 177 V C 1.221 177.086 176.094 -0.383 0.000 1.149 177 V CA -0.057 61.901 62.300 -0.569 0.000 1.112 177 V CB -0.222 30.950 31.823 -1.084 0.000 0.777 177 V HN 0.035 nan 8.190 nan 0.000 0.464 178 I N 2.836 123.243 120.570 -0.272 0.000 2.741 178 I HA 0.329 4.502 4.170 0.005 0.000 0.288 178 I C 1.532 177.571 176.117 -0.129 0.000 1.192 178 I CA 1.648 62.850 61.300 -0.163 0.000 1.426 178 I CB 0.147 38.087 38.000 -0.100 0.000 1.367 178 I HN 0.545 nan 8.210 nan 0.000 0.563 179 G N 4.588 113.327 108.800 -0.102 0.000 2.254 179 G HA2 -0.179 3.784 3.960 0.005 0.000 0.225 179 G HA3 -0.179 3.784 3.960 0.005 0.000 0.225 179 G C 0.281 175.129 174.900 -0.087 0.000 1.003 179 G CA -0.526 44.529 45.100 -0.075 0.000 0.622 179 G HN 0.554 nan 8.290 nan 0.000 0.507 180 Q N 0.418 120.134 119.800 -0.139 0.000 2.260 180 Q HA 0.420 4.763 4.340 0.005 0.000 0.238 180 Q C 0.023 175.948 176.000 -0.124 0.000 0.948 180 Q CA -0.508 55.207 55.803 -0.147 0.000 0.895 180 Q CB 1.127 29.726 28.738 -0.233 0.000 1.218 180 Q HN 0.390 nan 8.270 nan 0.000 0.470 181 N N 0.093 118.737 118.700 -0.094 0.000 2.530 181 N HA 0.065 4.808 4.740 0.005 0.000 0.277 181 N C 1.030 176.480 175.510 -0.100 0.000 1.168 181 N CA -0.089 52.927 53.050 -0.058 0.000 0.979 181 N CB 0.591 39.066 38.487 -0.020 0.000 1.141 181 N HN 0.535 nan 8.380 nan 0.000 0.459 182 L N 2.306 123.484 121.223 -0.076 0.000 2.137 182 L HA -0.255 4.088 4.340 0.005 0.000 0.213 182 L C 2.492 179.225 176.870 -0.229 0.000 1.085 182 L CA 1.365 56.111 54.840 -0.157 0.000 0.760 182 L CB -0.471 41.505 42.059 -0.138 0.000 0.893 182 L HN 0.717 nan 8.230 nan 0.000 0.434 183 R N 1.547 121.952 120.500 -0.159 0.000 2.170 183 R HA -0.202 4.141 4.340 0.005 0.000 0.242 183 R C 2.095 178.353 176.300 -0.070 0.000 1.145 183 R CA 1.972 58.003 56.100 -0.115 0.000 0.984 183 R CB -0.968 29.324 30.300 -0.014 0.000 0.869 183 R HN 0.602 nan 8.270 nan 0.000 0.455 184 I N -1.374 119.143 120.570 -0.087 0.000 2.756 184 I HA -0.062 4.111 4.170 0.005 0.000 0.262 184 I C 1.421 177.534 176.117 -0.006 0.000 1.225 184 I CA 1.035 62.306 61.300 -0.049 0.000 1.472 184 I CB -0.147 37.785 38.000 -0.113 0.000 1.094 184 I HN 0.072 nan 8.210 nan 0.000 0.454 185 L N 1.769 122.945 121.223 -0.079 0.000 2.591 185 L HA 0.300 4.643 4.340 0.005 0.000 0.228 185 L C 0.667 177.623 176.870 0.144 0.000 1.133 185 L CA -0.002 54.832 54.840 -0.010 0.000 0.880 185 L CB -0.389 41.480 42.059 -0.317 0.000 1.033 185 L HN 0.463 nan 8.230 nan 0.000 0.450 186 M N -1.504 118.137 119.600 0.068 0.000 2.550 186 M HA 0.664 5.147 4.480 0.005 0.000 0.292 186 M C -3.037 173.337 176.300 0.125 0.000 1.221 186 M CA -1.904 53.441 55.300 0.076 0.000 0.873 186 M CB 2.706 35.317 32.600 0.019 0.000 1.727 186 M HN -0.355 nan 8.290 nan 0.000 0.459 187 P HA 0.342 nan 4.420 nan 0.000 0.280 187 P C -0.957 176.441 177.300 0.163 0.000 1.272 187 P CA -0.241 62.946 63.100 0.145 0.000 0.819 187 P CB 0.736 32.507 31.700 0.118 0.000 1.122 188 E N 1.152 121.408 120.200 0.094 0.000 2.398 188 E HA 0.091 4.444 4.350 0.005 0.000 0.263 188 E C -1.348 175.224 176.600 -0.046 0.000 1.046 188 E CA -1.509 54.928 56.400 0.062 0.000 0.908 188 E CB -0.224 29.509 29.700 0.054 0.000 0.963 188 E HN 0.324 nan 8.360 nan 0.000 0.431 189 P HA -0.019 nan 4.420 nan 0.000 0.251 189 P C 0.492 177.756 177.300 -0.060 0.000 1.223 189 P CA 0.666 63.745 63.100 -0.034 0.000 0.796 189 P CB 0.127 31.794 31.700 -0.056 0.000 1.068 190 Y N 1.023 121.372 120.300 0.081 0.000 2.165 190 Y HA -0.203 4.349 4.550 0.002 0.000 0.286 190 Y C 3.064 178.975 175.900 0.019 0.000 1.155 190 Y CA 1.327 59.492 58.100 0.108 0.000 1.164 190 Y CB -0.737 37.806 38.460 0.139 0.000 0.978 190 Y HN -0.119 nan 8.280 nan 0.000 0.513 191 R N 0.290 120.899 120.500 0.182 0.000 2.115 191 R HA -0.258 4.085 4.340 0.005 0.000 0.239 191 R C 2.428 178.759 176.300 0.051 0.000 1.133 191 R CA 2.256 58.419 56.100 0.105 0.000 0.935 191 R CB -0.774 29.590 30.300 0.107 0.000 0.853 191 R HN 0.594 nan 8.270 nan 0.000 0.433 192 H N -0.743 118.328 119.070 0.002 0.000 2.524 192 H HA -0.004 4.556 4.556 0.006 0.000 0.282 192 H C 0.839 176.109 175.328 -0.098 0.000 1.016 192 H CA 1.331 57.358 56.048 -0.035 0.000 1.270 192 H CB 0.134 29.877 29.762 -0.031 0.000 1.394 192 H HN 0.470 nan 8.280 nan 0.000 0.568 193 E N -0.333 119.414 120.200 -0.755 0.000 2.415 193 E HA -0.050 4.303 4.350 0.005 0.000 0.197 193 E C 1.842 177.818 176.600 -1.040 0.000 1.007 193 E CA -0.283 55.576 56.400 -0.900 0.000 0.890 193 E CB 0.109 29.275 29.700 -0.891 0.000 0.891 193 E HN 0.538 nan 8.360 nan 0.000 0.496 194 H N 1.401 120.055 119.070 -0.694 0.000 2.319 194 H HA -0.159 4.404 4.556 0.011 0.000 0.297 194 H C 1.224 176.399 175.328 -0.254 0.000 1.097 194 H CA 1.748 57.533 56.048 -0.439 0.000 1.285 194 H CB 0.405 30.115 29.762 -0.088 0.000 1.368 194 H HN 0.128 nan 8.280 nan 0.000 0.495 195 D N -0.646 119.682 120.400 -0.120 0.000 2.149 195 D HA -0.107 4.536 4.640 0.005 0.000 0.198 195 D C 2.272 178.502 176.300 -0.118 0.000 0.990 195 D CA 1.143 55.105 54.000 -0.064 0.000 0.839 195 D CB -0.719 40.070 40.800 -0.018 0.000 0.948 195 D HN 0.544 nan 8.370 nan 0.000 0.460 196 G N -0.514 108.160 108.800 -0.210 0.000 2.422 196 G HA2 -0.266 3.698 3.960 0.005 0.000 0.218 196 G HA3 -0.266 3.698 3.960 0.005 0.000 0.218 196 G C 1.267 176.132 174.900 -0.058 0.000 1.146 196 G CA 0.484 45.498 45.100 -0.143 0.000 0.769 196 G HN 0.231 nan 8.290 nan 0.000 0.547 197 Y N 0.813 121.017 120.300 -0.160 0.000 2.145 197 Y HA 0.019 4.569 4.550 -0.000 0.000 0.286 197 Y C 2.814 178.610 175.900 -0.174 0.000 1.145 197 Y CA 0.193 58.172 58.100 -0.203 0.000 1.148 197 Y CB -0.952 37.284 38.460 -0.373 0.000 0.981 197 Y HN 0.083 nan 8.280 nan 0.000 0.507 198 L N -0.418 120.773 121.223 -0.053 0.000 2.017 198 L HA -0.260 4.083 4.340 0.005 0.000 0.208 198 L C 2.598 179.536 176.870 0.114 0.000 1.073 198 L CA 1.768 56.617 54.840 0.014 0.000 0.745 198 L CB -0.752 41.342 42.059 0.058 0.000 0.894 198 L HN 0.239 nan 8.230 nan 0.000 0.432 199 Q N 0.367 120.207 119.800 0.067 0.000 2.096 199 Q HA -0.266 4.077 4.340 0.005 0.000 0.204 199 Q C 2.408 178.444 176.000 0.060 0.000 0.982 199 Q CA 1.676 57.515 55.803 0.060 0.000 0.850 199 Q CB 0.003 28.758 28.738 0.028 0.000 0.901 199 Q HN 0.319 nan 8.270 nan 0.000 0.422 200 R N -0.766 119.776 120.500 0.070 0.000 2.096 200 R HA -0.198 4.145 4.340 0.005 0.000 0.235 200 R C 2.141 178.492 176.300 0.085 0.000 1.127 200 R CA 1.576 57.718 56.100 0.069 0.000 0.968 200 R CB -0.376 29.975 30.300 0.085 0.000 0.861 200 R HN 0.422 nan 8.270 nan 0.000 0.440 201 Y N 0.165 120.461 120.300 -0.007 0.000 2.242 201 Y HA -0.176 4.376 4.550 0.003 0.000 0.291 201 Y C 2.061 177.984 175.900 0.038 0.000 1.137 201 Y CA 1.349 59.442 58.100 -0.012 0.000 1.181 201 Y CB 0.112 38.523 38.460 -0.082 0.000 0.989 201 Y HN 0.028 nan 8.280 nan 0.000 0.527 202 M N -0.099 119.485 119.600 -0.027 0.000 2.213 202 M HA -0.142 4.341 4.480 0.005 0.000 0.263 202 M C 2.323 178.555 176.300 -0.113 0.000 1.062 202 M CA 1.526 56.782 55.300 -0.072 0.000 1.105 202 M CB -1.485 31.147 32.600 0.053 0.000 1.385 202 M HN 0.496 nan 8.290 nan 0.000 0.417 203 A N -0.223 122.555 122.820 -0.069 0.000 1.975 203 A HA -0.043 4.280 4.320 0.005 0.000 0.215 203 A C 2.236 179.777 177.584 -0.073 0.000 1.170 203 A CA 1.830 53.834 52.037 -0.055 0.000 0.656 203 A CB -0.575 18.413 19.000 -0.021 0.000 0.821 203 A HN 0.559 nan 8.150 nan 0.000 0.449 204 T N -5.988 108.511 114.554 -0.091 0.000 3.018 204 T HA 0.411 4.764 4.350 0.005 0.000 0.246 204 T C 1.552 176.177 174.700 -0.124 0.000 1.026 204 T CA 1.211 63.266 62.100 -0.075 0.000 1.081 204 T CB 0.147 69.004 68.868 -0.018 0.000 0.970 204 T HN 1.632 nan 8.240 nan 0.000 0.475 205 G N 1.597 110.223 108.800 -0.291 0.000 2.179 205 G HA2 -0.273 3.690 3.960 0.005 0.000 0.260 205 G HA3 -0.273 3.690 3.960 0.005 0.000 0.260 205 G C -0.103 174.795 174.900 -0.004 0.000 0.977 205 G CA 0.318 45.202 45.100 -0.360 0.000 0.641 205 G HN 0.865 nan 8.290 nan 0.000 0.533 206 E N 0.986 121.236 120.200 0.084 0.000 2.104 206 E HA 0.377 4.730 4.350 0.005 0.000 0.278 206 E C 0.040 176.797 176.600 0.262 0.000 1.127 206 E CA -0.503 55.989 56.400 0.153 0.000 0.897 206 E CB 0.139 29.886 29.700 0.079 0.000 1.043 206 E HN 0.185 nan 8.360 nan 0.000 0.410 207 K N 3.779 124.296 120.400 0.195 0.000 2.382 207 K HA 0.055 4.378 4.320 0.005 0.000 0.286 207 K C 0.735 177.320 176.600 -0.025 0.000 1.062 207 K CA 0.267 56.582 56.287 0.046 0.000 1.000 207 K CB 0.517 33.030 32.500 0.020 0.000 0.954 207 K HN 0.438 nan 8.250 nan 0.000 0.470 208 R N 2.347 122.790 120.500 -0.095 0.000 2.282 208 R HA 0.216 4.559 4.340 0.005 0.000 0.195 208 R C 1.260 177.475 176.300 -0.142 0.000 0.909 208 R CA 0.456 56.491 56.100 -0.108 0.000 1.039 208 R CB 0.228 30.447 30.300 -0.134 0.000 1.015 208 R HN 0.579 nan 8.270 nan 0.000 0.513 209 I N -0.351 120.112 120.570 -0.177 0.000 4.866 209 I HA 0.175 4.348 4.170 0.005 0.000 0.325 209 I C -0.308 175.729 176.117 -0.133 0.000 1.240 209 I CA -0.094 61.113 61.300 -0.156 0.000 1.355 209 I CB 1.002 38.889 38.000 -0.188 0.000 1.395 209 I HN -0.140 nan 8.210 nan 0.000 0.479 210 I N 3.235 123.695 120.570 -0.183 0.000 2.587 210 I HA 0.169 4.342 4.170 0.005 0.000 0.284 210 I C 1.336 177.417 176.117 -0.060 0.000 1.134 210 I CA 1.106 62.328 61.300 -0.131 0.000 1.410 210 I CB -0.136 37.750 38.000 -0.190 0.000 1.392 210 I HN 0.529 nan 8.210 nan 0.000 0.545 211 G N 6.313 115.095 108.800 -0.029 0.000 2.143 211 G HA2 -0.259 3.704 3.960 0.005 0.000 0.249 211 G HA3 -0.259 3.704 3.960 0.005 0.000 0.249 211 G C 0.005 174.892 174.900 -0.022 0.000 0.981 211 G CA -0.183 44.907 45.100 -0.016 0.000 0.665 211 G HN 0.642 nan 8.290 nan 0.000 0.528 212 I N 1.221 121.772 120.570 -0.032 0.000 2.769 212 I HA 0.207 4.380 4.170 0.005 0.000 0.272 212 I C -0.977 175.120 176.117 -0.034 0.000 1.408 212 I CA -1.114 60.167 61.300 -0.032 0.000 0.925 212 I CB 1.039 39.015 38.000 -0.039 0.000 1.407 212 I HN -0.137 nan 8.210 nan 0.000 0.550 213 D N 4.087 124.473 120.400 -0.023 0.000 2.525 213 D HA 0.150 4.793 4.640 0.005 0.000 0.235 213 D C 0.196 176.483 176.300 -0.021 0.000 1.137 213 D CA 0.510 54.500 54.000 -0.016 0.000 0.868 213 D CB 0.934 41.729 40.800 -0.008 0.000 1.180 213 D HN 0.424 nan 8.370 nan 0.000 0.465 214 R N 0.697 121.182 120.500 -0.025 0.000 2.808 214 R HA 0.576 4.919 4.340 0.005 0.000 0.272 214 R C -1.674 174.611 176.300 -0.026 0.000 0.995 214 R CA -0.888 55.194 56.100 -0.030 0.000 0.917 214 R CB 1.515 31.784 30.300 -0.052 0.000 1.217 214 R HN 0.211 nan 8.270 nan 0.000 0.471 215 V N 4.684 124.588 119.914 -0.016 0.000 2.383 215 V HA 0.401 4.524 4.120 0.005 0.000 0.275 215 V C 0.218 176.296 176.094 -0.026 0.000 1.036 215 V CA -0.131 62.163 62.300 -0.011 0.000 0.889 215 V CB 0.949 32.778 31.823 0.010 0.000 0.985 215 V HN 0.641 nan 8.190 nan 0.000 0.459 216 V N 2.693 122.557 119.914 -0.082 0.000 3.329 216 V HA 0.829 4.953 4.120 0.005 0.000 0.308 216 V C -0.283 175.712 176.094 -0.166 0.000 1.375 216 V CA -0.724 61.469 62.300 -0.178 0.000 1.015 216 V CB 2.047 33.568 31.823 -0.503 0.000 1.155 216 V HN 0.607 nan 8.190 nan 0.000 0.479 217 S N -0.701 114.837 115.700 -0.269 0.000 2.549 217 S HA 0.867 5.340 4.470 0.005 0.000 0.280 217 S C -0.130 174.222 174.600 -0.413 0.000 1.109 217 S CA -0.017 58.026 58.200 -0.261 0.000 0.905 217 S CB 1.565 64.741 63.200 -0.039 0.000 1.081 217 S HN 1.427 nan 8.310 nan 0.000 0.477 218 G N 0.382 108.653 108.800 -0.882 0.000 2.489 218 G HA2 0.653 4.616 3.960 0.005 0.000 0.327 218 G HA3 0.653 4.616 3.960 0.005 0.000 0.327 218 G C -1.415 173.140 174.900 -0.576 0.000 1.189 218 G CA -0.543 44.087 45.100 -0.782 0.000 0.962 218 G HN 0.555 nan 8.290 nan 0.000 0.486 219 Q N -0.216 119.620 119.800 0.061 0.000 2.321 219 Q HA 0.433 4.776 4.340 0.005 0.000 0.270 219 Q C -0.011 176.283 176.000 0.491 0.000 1.032 219 Q CA -0.692 55.239 55.803 0.213 0.000 0.784 219 Q CB 1.773 30.616 28.738 0.175 0.000 1.264 219 Q HN 0.559 nan 8.270 nan 0.000 0.448 220 R N 1.678 122.418 120.500 0.399 0.000 2.583 220 R HA 0.171 4.514 4.340 0.005 0.000 0.268 220 R C 0.954 177.367 176.300 0.190 0.000 1.101 220 R CA -0.483 55.826 56.100 0.348 0.000 1.180 220 R CB 0.533 30.926 30.300 0.155 0.000 1.128 220 R HN 0.608 nan 8.270 nan 0.000 0.568 221 K N 1.188 121.526 120.400 -0.103 0.000 2.103 221 K HA -0.182 4.141 4.320 0.005 0.000 0.207 221 K C 0.834 177.378 176.600 -0.093 0.000 1.048 221 K CA 2.241 58.321 56.287 -0.346 0.000 0.930 221 K CB -0.121 31.842 32.500 -0.895 0.000 0.716 221 K HN 0.615 nan 8.250 nan 0.000 0.444 222 D N -1.462 118.905 120.400 -0.055 0.000 2.378 222 D HA -0.008 4.635 4.640 0.005 0.000 0.227 222 D C 1.123 177.440 176.300 0.028 0.000 1.012 222 D CA 0.971 54.963 54.000 -0.013 0.000 0.905 222 D CB 0.077 40.869 40.800 -0.014 0.000 0.895 222 D HN 0.438 nan 8.370 nan 0.000 0.532 223 G N -0.176 108.661 108.800 0.061 0.000 2.241 223 G HA2 -0.292 3.672 3.960 0.005 0.000 0.244 223 G HA3 -0.292 3.672 3.960 0.005 0.000 0.244 223 G C 0.458 175.408 174.900 0.084 0.000 0.998 223 G CA 0.340 45.486 45.100 0.076 0.000 0.621 223 G HN 0.891 nan 8.290 nan 0.000 0.519 224 S N 0.588 116.341 115.700 0.087 0.000 2.592 224 S HA 0.651 5.124 4.470 0.005 0.000 0.271 224 S C 0.394 175.079 174.600 0.142 0.000 1.326 224 S CA 0.839 59.097 58.200 0.096 0.000 1.024 224 S CB 1.674 64.923 63.200 0.082 0.000 0.921 224 S HN 1.635 nan 8.310 nan 0.000 0.527 225 T N -0.724 113.900 114.554 0.118 0.000 2.950 225 T HA 0.802 5.155 4.350 0.005 0.000 0.288 225 T C -0.624 174.167 174.700 0.152 0.000 1.035 225 T CA -0.975 61.169 62.100 0.073 0.000 1.028 225 T CB 0.849 69.723 68.868 0.010 0.000 1.109 225 T HN 1.111 nan 8.240 nan 0.000 0.514 226 F N -1.516 118.437 119.950 0.005 0.000 2.628 226 F HA 0.740 5.271 4.527 0.006 0.000 0.309 226 F C -3.201 172.595 175.800 -0.007 0.000 1.108 226 F CA -2.771 55.217 58.000 -0.019 0.000 0.971 226 F CB 0.878 39.835 39.000 -0.071 0.000 1.279 226 F HN 0.419 nan 8.300 nan 0.000 0.441 227 P HA 0.431 nan 4.420 nan 0.000 0.275 227 P C -1.139 176.243 177.300 0.137 0.000 1.228 227 P CA -0.152 62.978 63.100 0.052 0.000 0.786 227 P CB 1.637 33.378 31.700 0.068 0.000 0.927 228 M N -0.770 118.861 119.600 0.051 0.000 2.603 228 M HA 0.569 5.052 4.480 0.005 0.000 0.275 228 M C -1.069 175.258 176.300 0.045 0.000 1.226 228 M CA -0.994 54.375 55.300 0.115 0.000 0.870 228 M CB 2.615 35.329 32.600 0.191 0.000 1.716 228 M HN -0.067 nan 8.290 nan 0.000 0.482 229 K N 1.230 121.667 120.400 0.062 0.000 2.130 229 K HA 0.787 5.110 4.320 0.005 0.000 0.268 229 K C -1.815 174.816 176.600 0.051 0.000 0.983 229 K CA -0.726 55.582 56.287 0.036 0.000 0.893 229 K CB 1.887 34.408 32.500 0.034 0.000 1.066 229 K HN 0.674 nan 8.250 nan 0.000 0.450 230 L N 2.258 123.497 121.223 0.027 0.000 2.410 230 L HA 0.659 5.002 4.340 0.005 0.000 0.270 230 L C -1.592 175.307 176.870 0.049 0.000 0.983 230 L CA -0.169 54.697 54.840 0.045 0.000 0.822 230 L CB 1.880 43.939 42.059 -0.001 0.000 1.285 230 L HN 0.692 nan 8.230 nan 0.000 0.409 231 A N 4.682 127.573 122.820 0.118 0.000 2.355 231 A HA 0.838 5.162 4.320 0.005 0.000 0.317 231 A C -1.112 176.594 177.584 0.203 0.000 1.094 231 A CA -0.266 51.848 52.037 0.128 0.000 0.764 231 A CB 1.634 20.711 19.000 0.129 0.000 1.230 231 A HN 1.189 nan 8.150 nan 0.000 0.448 232 V N -0.107 119.875 119.914 0.113 0.000 2.735 232 V HA 1.016 5.139 4.120 0.005 0.000 0.310 232 V C 0.162 176.330 176.094 0.123 0.000 1.061 232 V CA 0.105 62.461 62.300 0.093 0.000 0.913 232 V CB 1.282 33.062 31.823 -0.072 0.000 1.005 232 V HN 1.495 nan 8.190 nan 0.000 0.428 233 G N 2.566 111.488 108.800 0.204 0.000 2.798 233 G HA2 0.820 4.783 3.960 0.005 0.000 0.286 233 G HA3 0.820 4.783 3.960 0.005 0.000 0.286 233 G C -1.283 173.778 174.900 0.268 0.000 1.389 233 G CA -0.451 44.783 45.100 0.225 0.000 0.894 233 G HN 1.255 nan 8.290 nan 0.000 0.488 234 E N -1.360 119.000 120.200 0.268 0.000 2.308 234 E HA 0.583 4.936 4.350 0.005 0.000 0.275 234 E C -0.699 176.031 176.600 0.216 0.000 0.890 234 E CA -0.913 55.675 56.400 0.313 0.000 0.754 234 E CB 2.057 32.005 29.700 0.413 0.000 1.207 234 E HN 0.747 nan 8.360 nan 0.000 0.426 235 M N 1.066 120.783 119.600 0.194 0.000 2.690 235 M HA 0.682 5.165 4.480 0.005 0.000 0.302 235 M C -0.995 175.398 176.300 0.154 0.000 1.234 235 M CA -0.966 54.431 55.300 0.161 0.000 0.853 235 M CB 2.648 35.340 32.600 0.154 0.000 1.748 235 M HN 0.434 nan 8.290 nan 0.000 0.469 236 R N 0.702 121.278 120.500 0.127 0.000 2.807 236 R HA 0.792 5.135 4.340 0.005 0.000 0.276 236 R C -1.326 175.047 176.300 0.122 0.000 0.979 236 R CA -0.974 55.193 56.100 0.111 0.000 0.928 236 R CB 2.156 32.493 30.300 0.062 0.000 1.191 236 R HN 0.929 nan 8.270 nan 0.000 0.471 237 S N -0.269 115.513 115.700 0.137 0.000 2.616 237 S HA 0.411 4.885 4.470 0.005 0.000 0.276 237 S C 0.296 174.959 174.600 0.105 0.000 1.159 237 S CA 0.135 58.406 58.200 0.118 0.000 1.000 237 S CB 1.264 64.543 63.200 0.132 0.000 1.117 237 S HN 1.067 nan 8.310 nan 0.000 0.464 238 G N 2.380 111.218 108.800 0.063 0.000 2.179 238 G HA2 0.144 4.107 3.960 0.005 0.000 0.257 238 G HA3 0.144 4.107 3.960 0.005 0.000 0.257 238 G C 1.510 176.427 174.900 0.027 0.000 1.010 238 G CA 0.987 46.114 45.100 0.045 0.000 0.736 238 G HN 2.559 nan 8.290 nan 0.000 0.513 239 G N -1.265 107.545 108.800 0.018 0.000 2.176 239 G HA2 -0.202 3.761 3.960 0.005 0.000 0.253 239 G HA3 -0.202 3.761 3.960 0.005 0.000 0.253 239 G C 0.123 174.997 174.900 -0.042 0.000 0.979 239 G CA 1.297 46.392 45.100 -0.008 0.000 0.641 239 G HN 1.428 nan 8.290 nan 0.000 0.530 240 E N -0.146 120.027 120.200 -0.044 0.000 2.212 240 E HA 0.687 5.040 4.350 0.005 0.000 0.270 240 E C 0.154 176.620 176.600 -0.223 0.000 0.956 240 E CA -1.147 55.151 56.400 -0.169 0.000 0.825 240 E CB 0.893 30.480 29.700 -0.188 0.000 1.167 240 E HN 0.347 nan 8.360 nan 0.000 0.400 241 R N 3.261 123.506 120.500 -0.426 0.000 2.589 241 R HA 0.463 4.806 4.340 0.005 0.000 0.293 241 R C -1.566 174.287 176.300 -0.745 0.000 0.963 241 R CA -0.363 55.508 56.100 -0.382 0.000 0.905 241 R CB 0.734 30.858 30.300 -0.292 0.000 1.144 241 R HN 0.381 nan 8.270 nan 0.000 0.459 242 F N 2.864 122.669 119.950 -0.241 0.000 2.576 242 F HA 0.481 5.012 4.527 0.007 0.000 0.313 242 F C -0.702 174.973 175.800 -0.209 0.000 1.078 242 F CA -0.638 57.205 58.000 -0.262 0.000 0.921 242 F CB 1.704 40.644 39.000 -0.101 0.000 1.232 242 F HN 0.342 nan 8.300 nan 0.000 0.459 243 F N 0.600 120.678 119.950 0.213 0.000 2.422 243 F HA 0.575 5.104 4.527 0.004 0.000 0.333 243 F C 0.375 176.222 175.800 0.078 0.000 1.095 243 F CA -0.805 57.270 58.000 0.125 0.000 1.038 243 F CB 2.041 41.095 39.000 0.090 0.000 1.156 243 F HN 0.387 nan 8.300 nan 0.000 0.483 244 T N -0.260 114.433 114.554 0.233 0.000 2.856 244 T HA 0.791 5.144 4.350 0.005 0.000 0.283 244 T C -0.360 174.262 174.700 -0.131 0.000 1.008 244 T CA -0.882 61.207 62.100 -0.018 0.000 0.997 244 T CB 1.736 70.583 68.868 -0.035 0.000 0.992 244 T HN 0.845 nan 8.240 nan 0.000 0.454 245 G N 1.613 110.208 108.800 -0.342 0.000 2.566 245 G HA2 0.645 4.608 3.960 0.005 0.000 0.311 245 G HA3 0.645 4.608 3.960 0.005 0.000 0.311 245 G C -1.470 173.127 174.900 -0.504 0.000 1.322 245 G CA -0.850 44.103 45.100 -0.246 0.000 0.969 245 G HN 0.614 nan 8.290 nan 0.000 0.490 246 F N 1.530 121.502 119.950 0.038 0.000 2.449 246 F HA 0.552 5.081 4.527 0.003 0.000 0.342 246 F C 0.220 176.048 175.800 0.045 0.000 1.127 246 F CA -0.732 57.288 58.000 0.033 0.000 0.975 246 F CB 2.099 41.111 39.000 0.020 0.000 1.146 246 F HN 0.133 nan 8.300 nan 0.000 0.444 247 I N 3.700 124.379 120.570 0.182 0.000 2.406 247 I HA 0.473 4.646 4.170 0.005 0.000 0.290 247 I C -0.390 175.807 176.117 0.134 0.000 0.999 247 I CA -0.714 60.690 61.300 0.174 0.000 1.124 247 I CB 1.983 40.133 38.000 0.251 0.000 1.289 247 I HN 0.532 nan 8.210 nan 0.000 0.441 248 R N 4.461 125.031 120.500 0.116 0.000 2.393 248 R HA 0.262 4.605 4.340 0.005 0.000 0.315 248 R C -0.925 175.421 176.300 0.076 0.000 0.952 248 R CA -0.679 55.460 56.100 0.065 0.000 0.842 248 R CB 1.140 31.471 30.300 0.050 0.000 1.163 248 R HN 0.534 nan 8.270 nan 0.000 0.450 249 D N 4.467 124.870 120.400 0.006 0.000 2.417 249 D HA 0.012 4.655 4.640 0.005 0.000 0.250 249 D C 0.427 176.745 176.300 0.029 0.000 1.166 249 D CA 0.137 54.137 54.000 -0.000 0.000 0.881 249 D CB 1.017 41.661 40.800 -0.260 0.000 1.164 249 D HN 0.610 nan 8.370 nan 0.000 0.467 250 L N 2.938 124.214 121.223 0.089 0.000 2.667 250 L HA 0.104 4.447 4.340 0.005 0.000 0.232 250 L C 1.151 178.047 176.870 0.043 0.000 1.138 250 L CA -0.202 54.670 54.840 0.053 0.000 0.921 250 L CB 0.064 42.157 42.059 0.057 0.000 1.180 250 L HN 0.309 nan 8.230 nan 0.000 0.487 251 T N 0.000 114.580 114.554 0.043 0.000 3.816 251 T HA 0.000 4.353 4.350 0.005 0.000 0.228 251 T CA 0.000 62.118 62.100 0.030 0.000 1.349 251 T CB 0.000 68.876 68.868 0.013 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658