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 3c8k_1_D DATA FIRST_RESID 138 DATA SEQUENCE RGVKYWFcYS TKcYYFIMNK TTWSGcKANc QHYGVPILKI EDEDELKFLQ DATA SEQUENCE RHVIPGNYWI GLSYDKKKKE WAWIDNGPSK LDMKIKKMNF KSRGcVFLSK DATA SEQUENCE ARIEDIDcNI PYYcIcGKKL DKFPD 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 138 R HA 0.000 nan 4.340 nan 0.000 0.208 138 R C 0.000 176.342 176.300 0.071 0.000 0.893 138 R CA 0.000 56.136 56.100 0.061 0.000 0.921 138 R CB 0.000 30.333 30.300 0.055 0.000 0.687 139 G N 0.573 109.419 108.800 0.077 0.000 2.716 139 G HA2 0.278 4.238 3.960 -0.000 0.000 0.251 139 G HA3 0.278 4.238 3.960 -0.000 0.000 0.251 139 G C 0.320 175.280 174.900 0.101 0.000 1.224 139 G CA -0.006 45.144 45.100 0.084 0.000 0.891 139 G HN 0.167 nan 8.290 nan 0.000 0.561 140 V N -1.897 118.078 119.914 0.101 0.000 2.617 140 V HA 0.891 5.011 4.120 -0.000 0.000 0.298 140 V C -0.120 176.067 176.094 0.155 0.000 1.048 140 V CA -0.961 61.410 62.300 0.119 0.000 0.964 140 V CB 1.476 33.355 31.823 0.094 0.000 1.004 140 V HN 0.985 nan 8.190 nan 0.000 0.466 141 K N 2.899 123.425 120.400 0.209 0.000 2.610 141 K HA 0.518 4.838 4.320 -0.000 0.000 0.278 141 K C -2.229 174.597 176.600 0.375 0.000 0.964 141 K CA -0.624 55.817 56.287 0.256 0.000 0.859 141 K CB 2.659 35.283 32.500 0.206 0.000 1.434 141 K HN 1.108 nan 8.250 nan 0.000 0.410 142 Y N -0.264 120.239 120.300 0.339 0.000 2.638 142 Y HA 0.751 5.301 4.550 -0.000 0.000 0.335 142 Y C -1.704 174.452 175.900 0.426 0.000 1.155 142 Y CA -1.141 57.144 58.100 0.307 0.000 1.046 142 Y CB 1.017 39.579 38.460 0.170 0.000 1.303 142 Y HN 0.583 nan 8.280 nan 0.000 0.460 143 W N 2.062 123.492 121.300 0.216 0.000 2.719 143 W HA 0.845 5.505 4.660 -0.000 0.000 0.352 143 W C -2.465 174.288 176.519 0.389 0.000 1.085 143 W CA -2.125 55.209 57.345 -0.019 0.000 1.187 143 W CB 1.583 30.647 29.460 -0.659 0.000 1.417 143 W HN 0.774 nan 8.180 nan 0.000 0.557 144 F N 1.670 121.879 119.950 0.430 0.000 2.639 144 F HA 0.437 4.964 4.527 0.000 0.000 0.326 144 F C -1.104 174.965 175.800 0.448 0.000 1.150 144 F CA -0.466 57.762 58.000 0.379 0.000 1.057 144 F CB 0.953 40.267 39.000 0.523 0.000 1.300 144 F HN 0.463 nan 8.300 nan 0.000 0.486 145 c N 4.217 123.018 118.600 0.335 0.000 2.366 145 c HA 0.667 5.237 4.570 -0.000 0.000 0.345 145 c C -1.075 173.238 174.090 0.372 0.000 1.209 145 c CA -0.732 55.794 56.329 0.329 0.000 2.050 145 c CB 0.904 43.472 42.510 0.096 0.000 2.359 145 c HN 0.713 nan 8.230 nan 0.000 0.527 146 Y N 1.267 121.629 120.300 0.104 0.000 2.470 146 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 146 Y C 0.518 176.330 175.900 -0.146 0.000 1.021 146 Y CA 0.889 58.861 58.100 -0.213 0.000 1.025 146 Y CB 1.602 39.446 38.460 -1.027 0.000 1.266 146 Y HN 1.046 nan 8.280 nan 0.000 0.448 147 S N 2.141 117.411 115.700 -0.717 0.000 4.059 147 S HA -0.292 4.178 4.470 -0.000 0.000 0.624 147 S C 0.685 175.136 174.600 -0.249 0.000 2.019 147 S CA 2.317 60.194 58.200 -0.539 0.000 4.197 147 S CB -1.827 61.056 63.200 -0.529 0.000 0.215 147 S HN 1.557 nan 8.310 nan 0.000 0.609 148 T N 0.376 114.829 114.554 -0.168 0.000 3.258 148 T HA 0.598 4.948 4.350 -0.000 0.000 0.263 148 T C -0.084 174.540 174.700 -0.128 0.000 0.983 148 T CA -0.243 61.781 62.100 -0.128 0.000 0.907 148 T CB -0.273 68.540 68.868 -0.091 0.000 1.096 148 T HN 0.607 nan 8.240 nan 0.000 0.556 149 K N 0.115 120.433 120.400 -0.135 0.000 2.435 149 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 149 K C -1.199 175.260 176.600 -0.236 0.000 0.954 149 K CA -0.906 55.241 56.287 -0.233 0.000 0.820 149 K CB 2.217 34.507 32.500 -0.351 0.000 1.292 149 K HN 0.153 nan 8.250 nan 0.000 0.436 150 c N 1.263 119.670 118.600 -0.323 0.000 2.561 150 c HA 0.607 5.177 4.570 -0.000 0.000 0.319 150 c C -1.060 172.813 174.090 -0.362 0.000 1.198 150 c CA -0.994 55.233 56.329 -0.169 0.000 1.665 150 c CB 0.062 42.552 42.510 -0.034 0.000 2.258 150 c HN 0.693 nan 8.230 nan 0.000 0.493 151 Y N -0.518 119.806 120.300 0.040 0.000 2.524 151 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 151 Y C -0.434 175.346 175.900 -0.199 0.000 1.012 151 Y CA -0.862 57.163 58.100 -0.125 0.000 1.068 151 Y CB 0.826 39.088 38.460 -0.331 0.000 1.249 151 Y HN 0.602 nan 8.280 nan 0.000 0.468 152 Y N 1.352 121.615 120.300 -0.061 0.000 2.331 152 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 152 Y C -1.123 174.592 175.900 -0.307 0.000 0.992 152 Y CA -0.753 57.301 58.100 -0.077 0.000 1.121 152 Y CB 0.907 39.359 38.460 -0.014 0.000 1.184 152 Y HN 0.437 nan 8.280 nan 0.000 0.469 153 F N 4.857 124.792 119.950 -0.026 0.000 2.411 153 F HA 0.463 4.990 4.527 -0.000 0.000 0.352 153 F C -0.234 175.576 175.800 0.017 0.000 1.123 153 F CA -0.701 57.248 58.000 -0.085 0.000 1.044 153 F CB 0.881 39.597 39.000 -0.474 0.000 1.135 153 F HN 0.202 nan 8.300 nan 0.000 0.461 154 I N 5.076 125.828 120.570 0.303 0.000 2.330 154 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 154 I C 0.289 176.531 176.117 0.209 0.000 1.025 154 I CA -0.561 60.887 61.300 0.247 0.000 1.197 154 I CB 1.434 39.578 38.000 0.240 0.000 1.358 154 I HN 0.612 nan 8.210 nan 0.000 0.467 155 M N 4.087 123.740 119.600 0.088 0.000 2.568 155 M HA 0.156 4.636 4.480 -0.000 0.000 0.226 155 M C 0.123 176.445 176.300 0.037 0.000 1.148 155 M CA 0.044 55.235 55.300 -0.181 0.000 1.007 155 M CB -1.069 31.431 32.600 -0.167 0.000 1.651 155 M HN 0.357 nan 8.290 nan 0.000 0.488 156 N N 0.967 119.779 118.700 0.185 0.000 2.430 156 N HA 0.202 4.942 4.740 -0.000 0.000 0.292 156 N C -0.358 175.319 175.510 0.278 0.000 1.051 156 N CA -0.287 52.890 53.050 0.212 0.000 0.917 156 N CB 1.324 39.898 38.487 0.145 0.000 1.164 156 N HN 0.143 nan 8.380 nan 0.000 0.484 157 K N 1.291 121.829 120.400 0.231 0.000 2.350 157 K HA 0.259 4.579 4.320 -0.000 0.000 0.279 157 K C 0.178 176.848 176.600 0.116 0.000 1.027 157 K CA 0.112 56.482 56.287 0.138 0.000 0.969 157 K CB 0.540 33.049 32.500 0.014 0.000 0.954 157 K HN 0.642 nan 8.250 nan 0.000 0.474 158 T N -2.087 112.556 114.554 0.149 0.000 2.792 158 T HA 0.224 4.574 4.350 -0.000 0.000 0.303 158 T C 0.098 174.934 174.700 0.228 0.000 1.310 158 T CA -1.107 61.078 62.100 0.142 0.000 1.007 158 T CB 1.186 70.127 68.868 0.120 0.000 1.335 158 T HN 0.612 nan 8.240 nan 0.000 0.504 159 T N -1.412 113.221 114.554 0.132 0.000 2.726 159 T HA 0.170 4.520 4.350 -0.000 0.000 0.294 159 T C 0.891 175.532 174.700 -0.098 0.000 1.013 159 T CA -0.382 61.787 62.100 0.115 0.000 0.996 159 T CB 0.426 69.312 68.868 0.030 0.000 1.016 159 T HN 0.784 nan 8.240 nan 0.000 0.529 160 W N 0.951 121.821 121.300 -0.716 0.000 2.335 160 W HA -0.163 4.497 4.660 -0.000 0.000 0.311 160 W C 2.730 179.013 176.519 -0.392 0.000 1.213 160 W CA 2.444 59.182 57.345 -1.011 0.000 1.274 160 W CB -0.494 28.242 29.460 -1.206 0.000 1.148 160 W HN 0.857 nan 8.180 nan 0.000 0.498 161 S N -0.726 114.977 115.700 0.005 0.000 2.461 161 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 161 S C 1.984 176.495 174.600 -0.149 0.000 1.005 161 S CA 0.943 59.118 58.200 -0.042 0.000 0.942 161 S CB -1.089 62.179 63.200 0.113 0.000 0.776 161 S HN 0.327 nan 8.310 nan 0.000 0.514 162 G N 0.811 109.547 108.800 -0.107 0.000 2.422 162 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 162 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 162 G C 1.716 176.555 174.900 -0.102 0.000 1.146 162 G CA 0.849 45.904 45.100 -0.076 0.000 0.769 162 G HN 0.640 nan 8.290 nan 0.000 0.547 163 c N 0.256 118.768 118.600 -0.147 0.000 2.466 163 c HA 0.158 4.728 4.570 -0.000 0.000 0.278 163 c C 2.703 176.654 174.090 -0.231 0.000 1.288 163 c CA 1.631 57.888 56.329 -0.120 0.000 1.722 163 c CB -0.803 41.683 42.510 -0.040 0.000 2.017 163 c HN 0.485 nan 8.230 nan 0.000 0.488 164 K N 0.719 120.843 120.400 -0.460 0.000 2.074 164 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 164 K C 2.167 178.639 176.600 -0.213 0.000 1.048 164 K CA 1.869 57.899 56.287 -0.428 0.000 0.926 164 K CB -0.393 31.722 32.500 -0.641 0.000 0.713 164 K HN 0.551 nan 8.250 nan 0.000 0.444 165 A N 1.293 124.008 122.820 -0.175 0.000 1.858 165 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 165 A C 1.868 179.383 177.584 -0.116 0.000 1.190 165 A CA 1.974 53.940 52.037 -0.119 0.000 0.617 165 A CB -0.920 18.017 19.000 -0.106 0.000 0.827 165 A HN 0.432 nan 8.150 nan 0.000 0.443 166 N N -0.150 118.481 118.700 -0.115 0.000 2.037 166 N HA -0.197 4.543 4.740 -0.000 0.000 0.196 166 N C 1.664 177.096 175.510 -0.130 0.000 1.034 166 N CA 1.948 54.924 53.050 -0.123 0.000 0.861 166 N CB -0.865 37.604 38.487 -0.031 0.000 1.039 166 N HN 0.546 nan 8.380 nan 0.000 0.427 167 c N 0.867 119.436 118.600 -0.051 0.000 2.398 167 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 167 c C 2.593 176.659 174.090 -0.041 0.000 1.222 167 c CA 0.594 56.920 56.329 -0.004 0.000 1.746 167 c CB -1.151 41.362 42.510 0.004 0.000 2.039 167 c HN 0.526 nan 8.230 nan 0.000 0.470 168 Q N 0.045 119.806 119.800 -0.065 0.000 2.112 168 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 168 Q C 1.780 177.720 176.000 -0.100 0.000 0.987 168 Q CA 1.971 57.738 55.803 -0.060 0.000 0.858 168 Q CB -0.876 27.833 28.738 -0.049 0.000 0.905 168 Q HN 0.826 nan 8.270 nan 0.000 0.420 169 H N -0.591 118.309 119.070 -0.282 0.000 2.545 169 H HA -0.115 4.441 4.556 -0.000 0.000 0.282 169 H C 0.132 175.124 175.328 -0.559 0.000 1.020 169 H CA 0.962 56.756 56.048 -0.423 0.000 1.243 169 H CB 0.058 29.495 29.762 -0.542 0.000 1.377 169 H HN 0.212 nan 8.280 nan 0.000 0.581 170 Y N -1.809 118.386 120.300 -0.175 0.000 2.696 170 Y HA 0.306 4.856 4.550 -0.000 0.000 0.260 170 Y C 1.678 177.491 175.900 -0.144 0.000 1.165 170 Y CA -0.136 57.821 58.100 -0.239 0.000 1.189 170 Y CB 0.392 38.603 38.460 -0.414 0.000 1.180 170 Y HN 0.200 nan 8.280 nan 0.000 0.538 171 G N 0.631 109.410 108.800 -0.034 0.000 2.212 171 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 171 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 171 G C -0.268 174.640 174.900 0.014 0.000 1.002 171 G CA 0.630 45.718 45.100 -0.020 0.000 0.729 171 G HN 0.213 nan 8.290 nan 0.000 0.517 172 V N 1.573 121.517 119.914 0.052 0.000 2.378 172 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 172 V C -1.749 174.376 176.094 0.053 0.000 1.016 172 V CA -1.804 60.536 62.300 0.068 0.000 0.840 172 V CB 2.038 33.959 31.823 0.163 0.000 0.994 172 V HN 0.093 nan 8.190 nan 0.000 0.431 173 P HA 0.213 nan 4.420 nan 0.000 0.272 173 P C 0.195 177.527 177.300 0.052 0.000 1.230 173 P CA -0.312 62.807 63.100 0.032 0.000 0.788 173 P CB 0.800 32.525 31.700 0.041 0.000 0.949 174 I N 1.583 122.173 120.570 0.033 0.000 2.872 174 I HA -0.084 4.086 4.170 -0.000 0.000 0.291 174 I C 0.230 176.443 176.117 0.159 0.000 1.216 174 I CA -0.346 60.989 61.300 0.059 0.000 1.424 174 I CB 0.260 38.218 38.000 -0.070 0.000 1.351 174 I HN 0.157 nan 8.210 nan 0.000 0.592 175 L N 8.302 129.655 121.223 0.217 0.000 2.513 175 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 175 L C -0.133 176.948 176.870 0.352 0.000 1.187 175 L CA 0.696 55.694 54.840 0.264 0.000 0.895 175 L CB 0.016 42.261 42.059 0.310 0.000 1.147 175 L HN 0.568 nan 8.230 nan 0.000 0.483 176 K N 6.250 126.778 120.400 0.214 0.000 2.240 176 K HA 0.410 4.730 4.320 -0.000 0.000 0.271 176 K C -0.931 175.570 176.600 -0.164 0.000 1.018 176 K CA -0.578 55.737 56.287 0.047 0.000 0.874 176 K CB 0.632 33.089 32.500 -0.073 0.000 1.098 176 K HN 0.681 nan 8.250 nan 0.000 0.458 177 I N 4.456 124.786 120.570 -0.401 0.000 2.301 177 I HA 0.057 4.227 4.170 -0.000 0.000 0.292 177 I C 0.776 176.659 176.117 -0.390 0.000 1.046 177 I CA -0.154 61.038 61.300 -0.181 0.000 1.282 177 I CB 1.360 39.450 38.000 0.150 0.000 1.409 177 I HN 0.717 nan 8.210 nan 0.000 0.484 178 E N 3.324 123.406 120.200 -0.197 0.000 2.299 178 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 178 E C -0.688 175.868 176.600 -0.074 0.000 0.998 178 E CA 0.687 56.980 56.400 -0.178 0.000 0.851 178 E CB 0.291 29.927 29.700 -0.107 0.000 0.795 178 E HN 0.853 nan 8.360 nan 0.000 0.492 179 D N -3.289 117.110 120.400 -0.002 0.000 2.764 179 D HA 0.048 4.688 4.640 -0.000 0.000 0.293 179 D C 0.033 176.379 176.300 0.076 0.000 1.287 179 D CA -0.656 53.367 54.000 0.038 0.000 0.768 179 D CB 0.128 40.950 40.800 0.036 0.000 1.288 179 D HN -0.209 nan 8.370 nan 0.000 0.426 180 E N -0.514 119.730 120.200 0.074 0.000 2.160 180 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 180 E C 0.586 177.242 176.600 0.095 0.000 0.991 180 E CA 1.234 57.682 56.400 0.079 0.000 0.810 180 E CB -0.073 29.664 29.700 0.061 0.000 0.742 180 E HN 0.400 nan 8.360 nan 0.000 0.466 181 D N 0.720 121.183 120.400 0.105 0.000 2.097 181 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 181 D C 1.844 178.261 176.300 0.194 0.000 0.989 181 D CA 0.974 55.059 54.000 0.142 0.000 0.827 181 D CB -0.168 40.719 40.800 0.145 0.000 0.966 181 D HN 0.242 nan 8.370 nan 0.000 0.456 182 E N -0.005 120.314 120.200 0.199 0.000 2.077 182 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 182 E C 2.170 178.905 176.600 0.224 0.000 0.989 182 E CA 0.376 56.932 56.400 0.260 0.000 0.800 182 E CB -0.061 29.782 29.700 0.239 0.000 0.746 182 E HN 0.053 nan 8.360 nan 0.000 0.452 183 L N 1.671 122.988 121.223 0.158 0.000 2.012 183 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 183 L C 1.979 178.887 176.870 0.065 0.000 1.073 183 L CA 1.963 56.873 54.840 0.116 0.000 0.748 183 L CB -0.364 41.762 42.059 0.112 0.000 0.891 183 L HN -0.016 nan 8.230 nan 0.000 0.431 184 K N -1.249 119.194 120.400 0.073 0.000 2.057 184 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 184 K C 2.120 178.709 176.600 -0.019 0.000 1.049 184 K CA 1.833 58.137 56.287 0.030 0.000 0.931 184 K CB -0.552 31.979 32.500 0.052 0.000 0.714 184 K HN 0.379 nan 8.250 nan 0.000 0.440 185 F N 2.088 121.958 119.950 -0.133 0.000 2.075 185 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 185 F C 1.833 177.490 175.800 -0.238 0.000 1.113 185 F CA 1.283 59.102 58.000 -0.302 0.000 1.218 185 F CB -0.434 38.215 39.000 -0.585 0.000 0.984 185 F HN -0.127 nan 8.300 nan 0.000 0.472 186 L N 0.237 121.255 121.223 -0.343 0.000 1.989 186 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 186 L C 2.658 179.316 176.870 -0.354 0.000 1.071 186 L CA 2.001 56.599 54.840 -0.403 0.000 0.749 186 L CB -0.942 41.055 42.059 -0.104 0.000 0.890 186 L HN 0.245 nan 8.230 nan 0.000 0.431 187 Q N -0.624 119.051 119.800 -0.208 0.000 2.181 187 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 187 Q C 2.337 178.200 176.000 -0.229 0.000 0.980 187 Q CA 1.416 57.117 55.803 -0.170 0.000 0.862 187 Q CB -0.074 28.613 28.738 -0.084 0.000 0.905 187 Q HN 0.450 nan 8.270 nan 0.000 0.429 188 R N -0.982 119.350 120.500 -0.280 0.000 2.093 188 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 188 R C 2.064 178.132 176.300 -0.387 0.000 1.101 188 R CA 1.285 57.220 56.100 -0.275 0.000 0.979 188 R CB -0.170 30.003 30.300 -0.211 0.000 0.877 188 R HN 0.363 nan 8.270 nan 0.000 0.441 189 H N 0.453 119.085 119.070 -0.730 0.000 2.317 189 H HA 0.085 4.641 4.556 -0.000 0.000 0.304 189 H C 0.328 175.255 175.328 -0.667 0.000 1.067 189 H CA 0.585 56.128 56.048 -0.841 0.000 1.352 189 H CB -0.108 28.803 29.762 -1.418 0.000 1.398 189 H HN -0.173 nan 8.280 nan 0.000 0.510 190 V N 2.101 121.592 119.914 -0.704 0.000 2.843 190 V HA -0.140 3.980 4.120 -0.000 0.000 0.305 190 V C 0.642 176.486 176.094 -0.417 0.000 1.120 190 V CA 0.668 62.583 62.300 -0.642 0.000 1.254 190 V CB -0.095 31.360 31.823 -0.613 0.000 0.901 190 V HN 0.328 nan 8.190 nan 0.000 0.503 191 I N 8.401 128.808 120.570 -0.272 0.000 2.692 191 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 191 I C -1.686 174.480 176.117 0.081 0.000 1.159 191 I CA -1.320 59.916 61.300 -0.106 0.000 1.423 191 I CB 0.554 38.513 38.000 -0.067 0.000 1.380 191 I HN 0.519 nan 8.210 nan 0.000 0.580 192 P HA 0.104 nan 4.420 nan 0.000 0.261 192 P C 0.072 177.467 177.300 0.159 0.000 1.173 192 P CA 0.441 63.586 63.100 0.076 0.000 0.760 192 P CB 0.449 32.159 31.700 0.016 0.000 0.783 193 G N 2.603 111.511 108.800 0.179 0.000 2.350 193 G HA2 0.060 4.020 3.960 -0.000 0.000 0.276 193 G HA3 0.060 4.020 3.960 -0.000 0.000 0.276 193 G C -1.771 173.112 174.900 -0.028 0.000 1.313 193 G CA -0.855 44.266 45.100 0.034 0.000 0.903 193 G HN 0.519 nan 8.290 nan 0.000 0.490 194 N N -0.578 117.847 118.700 -0.459 0.000 2.321 194 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 194 N C -1.896 173.228 175.510 -0.643 0.000 1.048 194 N CA -0.473 52.218 53.050 -0.598 0.000 0.836 194 N CB 2.088 39.650 38.487 -1.542 0.000 1.269 194 N HN 0.405 nan 8.380 nan 0.000 0.486 195 Y N 0.386 120.614 120.300 -0.120 0.000 2.354 195 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 195 Y C -0.746 175.310 175.900 0.260 0.000 1.011 195 Y CA -0.911 57.276 58.100 0.145 0.000 1.099 195 Y CB 0.848 39.470 38.460 0.271 0.000 1.179 195 Y HN 0.469 nan 8.280 nan 0.000 0.442 196 W N 5.901 127.481 121.300 0.467 0.000 2.181 196 W HA 0.490 5.150 4.660 -0.000 0.000 0.335 196 W C 0.140 176.895 176.519 0.394 0.000 1.310 196 W CA -0.327 57.299 57.345 0.468 0.000 1.226 196 W CB 0.617 30.286 29.460 0.350 0.000 1.155 196 W HN 0.394 nan 8.180 nan 0.000 0.565 197 I N -0.044 120.998 120.570 0.787 0.000 2.934 197 I HA 0.666 4.836 4.170 -0.000 0.000 0.306 197 I C 0.691 177.195 176.117 0.645 0.000 1.110 197 I CA -1.413 60.234 61.300 0.579 0.000 1.019 197 I CB 1.831 40.146 38.000 0.524 0.000 1.227 197 I HN 0.493 nan 8.210 nan 0.000 0.434 198 G N 3.487 112.621 108.800 0.557 0.000 3.263 198 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 198 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 198 G C -0.555 174.698 174.900 0.588 0.000 0.982 198 G CA 0.168 45.630 45.100 0.604 0.000 1.897 198 G HN 0.419 nan 8.290 nan 0.000 0.624 199 L N 1.428 122.901 121.223 0.418 0.000 2.406 199 L HA 0.758 5.098 4.340 -0.000 0.000 0.272 199 L C -0.287 176.652 176.870 0.115 0.000 0.980 199 L CA -0.824 54.002 54.840 -0.024 0.000 0.831 199 L CB 1.937 43.701 42.059 -0.493 0.000 1.253 199 L HN 0.180 nan 8.230 nan 0.000 0.406 200 S N 3.398 119.088 115.700 -0.015 0.000 2.596 200 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 200 S C -1.350 172.865 174.600 -0.642 0.000 1.155 200 S CA -0.727 57.228 58.200 -0.409 0.000 0.827 200 S CB 0.885 63.461 63.200 -1.040 0.000 1.130 200 S HN 0.537 nan 8.310 nan 0.000 0.467 201 Y N 1.923 121.427 120.300 -1.325 0.000 2.336 201 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 201 Y C -0.297 175.205 175.900 -0.663 0.000 1.046 201 Y CA -0.082 57.253 58.100 -1.275 0.000 1.198 201 Y CB 0.910 38.483 38.460 -1.480 0.000 1.182 201 Y HN 0.822 nan 8.280 nan 0.000 0.502 202 D N 5.849 125.660 120.400 -0.982 0.000 2.412 202 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 202 D C 0.396 176.189 176.300 -0.844 0.000 1.093 202 D CA -0.433 53.167 54.000 -0.668 0.000 0.850 202 D CB 1.028 41.580 40.800 -0.414 0.000 1.046 202 D HN 0.782 nan 8.370 nan 0.000 0.507 203 K N 2.785 122.866 120.400 -0.531 0.000 2.211 203 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 203 K C 1.423 177.891 176.600 -0.220 0.000 1.050 203 K CA 0.547 56.649 56.287 -0.308 0.000 0.945 203 K CB 0.373 32.820 32.500 -0.089 0.000 0.732 203 K HN 0.173 nan 8.250 nan 0.000 0.451 204 K N 1.161 121.439 120.400 -0.203 0.000 2.155 204 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 204 K C 1.787 178.303 176.600 -0.140 0.000 1.052 204 K CA 1.063 57.268 56.287 -0.137 0.000 0.948 204 K CB 0.114 32.549 32.500 -0.107 0.000 0.728 204 K HN 0.063 nan 8.250 nan 0.000 0.448 205 K N 0.659 120.939 120.400 -0.201 0.000 2.358 205 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 205 K C -0.315 176.164 176.600 -0.202 0.000 1.025 205 K CA 0.055 56.241 56.287 -0.167 0.000 1.104 205 K CB 0.408 32.818 32.500 -0.151 0.000 0.855 205 K HN -0.132 nan 8.250 nan 0.000 0.531 206 K N 1.741 121.966 120.400 -0.290 0.000 3.177 206 K HA -0.244 4.076 4.320 -0.000 0.000 0.266 206 K C -1.222 175.229 176.600 -0.248 0.000 0.937 206 K CA 1.447 57.578 56.287 -0.260 0.000 0.702 206 K CB -1.048 31.426 32.500 -0.044 0.000 1.365 206 K HN 0.618 nan 8.250 nan 0.000 0.466 207 E N -1.891 117.981 120.200 -0.548 0.000 2.439 207 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 207 E C -1.105 175.326 176.600 -0.282 0.000 1.077 207 E CA -1.226 55.057 56.400 -0.195 0.000 0.849 207 E CB 0.407 30.112 29.700 0.008 0.000 1.408 207 E HN 0.122 nan 8.360 nan 0.000 0.457 208 W N 0.555 121.880 121.300 0.041 0.000 2.261 208 W HA 0.646 5.306 4.660 -0.000 0.000 0.323 208 W C -0.138 176.340 176.519 -0.068 0.000 1.243 208 W CA 0.217 57.569 57.345 0.012 0.000 1.210 208 W CB 1.864 31.370 29.460 0.076 0.000 1.149 208 W HN 0.646 nan 8.180 nan 0.000 0.562 209 A N 3.168 126.047 122.820 0.099 0.000 2.488 209 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 209 A C -1.678 175.933 177.584 0.044 0.000 1.044 209 A CA -0.966 51.111 52.037 0.067 0.000 0.693 209 A CB 0.352 19.367 19.000 0.025 0.000 1.272 209 A HN 0.660 nan 8.150 nan 0.000 0.402 210 W N 1.428 122.841 121.300 0.188 0.000 2.086 210 W HA 0.322 4.982 4.660 -0.000 0.000 0.355 210 W C 1.466 178.092 176.519 0.178 0.000 1.313 210 W CA -0.324 57.141 57.345 0.200 0.000 1.358 210 W CB 0.445 30.006 29.460 0.169 0.000 1.166 210 W HN 0.554 nan 8.180 nan 0.000 0.630 211 I N 2.144 123.012 120.570 0.497 0.000 2.830 211 I HA -0.200 3.970 4.170 -0.000 0.000 0.263 211 I C 1.529 177.788 176.117 0.236 0.000 1.230 211 I CA 1.628 63.132 61.300 0.339 0.000 1.480 211 I CB -0.722 37.471 38.000 0.323 0.000 1.095 211 I HN 0.553 nan 8.210 nan 0.000 0.455 212 D N -1.176 119.367 120.400 0.238 0.000 2.369 212 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 212 D C 0.766 177.151 176.300 0.143 0.000 1.077 212 D CA 0.039 54.129 54.000 0.150 0.000 0.842 212 D CB -0.502 40.361 40.800 0.106 0.000 0.947 212 D HN 0.244 nan 8.370 nan 0.000 0.509 213 N N -0.850 117.966 118.700 0.193 0.000 2.778 213 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 213 N C 0.331 175.933 175.510 0.153 0.000 1.069 213 N CA 1.141 54.289 53.050 0.163 0.000 0.831 213 N CB -0.960 37.588 38.487 0.102 0.000 1.142 213 N HN 0.504 nan 8.380 nan 0.000 0.573 214 G N -0.852 108.044 108.800 0.161 0.000 2.552 214 G HA2 0.704 4.664 3.960 -0.000 0.000 0.324 214 G HA3 0.704 4.664 3.960 -0.000 0.000 0.324 214 G C -2.715 172.279 174.900 0.156 0.000 1.217 214 G CA -0.951 44.221 45.100 0.121 0.000 0.989 214 G HN -0.010 nan 8.290 nan 0.000 0.490 215 P HA 0.397 nan 4.420 nan 0.000 0.279 215 P C -0.580 176.717 177.300 -0.004 0.000 1.252 215 P CA -0.460 62.714 63.100 0.123 0.000 0.811 215 P CB 1.753 33.510 31.700 0.094 0.000 1.035 216 S N -0.108 115.592 115.700 0.001 0.000 2.542 216 S HA 0.319 4.789 4.470 -0.000 0.000 0.293 216 S C 0.759 175.364 174.600 0.009 0.000 1.089 216 S CA -0.750 57.370 58.200 -0.134 0.000 0.961 216 S CB 1.016 63.948 63.200 -0.446 0.000 1.062 216 S HN 0.248 nan 8.310 nan 0.000 0.483 217 K N 2.571 122.964 120.400 -0.013 0.000 2.519 217 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 217 K C 1.443 178.077 176.600 0.058 0.000 1.041 217 K CA 0.587 56.889 56.287 0.025 0.000 0.954 217 K CB -0.182 32.326 32.500 0.013 0.000 0.774 217 K HN 0.571 nan 8.250 nan 0.000 0.480 218 L N 0.881 122.153 121.223 0.082 0.000 2.291 218 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 218 L C 0.877 177.857 176.870 0.183 0.000 1.120 218 L CA 1.090 56.024 54.840 0.155 0.000 0.799 218 L CB -0.239 41.973 42.059 0.254 0.000 0.925 218 L HN 0.238 nan 8.230 nan 0.000 0.446 219 D N -0.362 120.163 120.400 0.210 0.000 2.311 219 D HA -0.258 4.382 4.640 -0.000 0.000 0.212 219 D C 1.928 178.274 176.300 0.077 0.000 0.972 219 D CA 0.981 55.091 54.000 0.184 0.000 0.887 219 D CB -0.025 40.904 40.800 0.214 0.000 0.915 219 D HN 0.382 nan 8.370 nan 0.000 0.497 220 M N 0.319 119.954 119.600 0.059 0.000 2.064 220 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 220 M C 2.007 178.301 176.300 -0.010 0.000 1.073 220 M CA 1.533 56.845 55.300 0.021 0.000 1.124 220 M CB 0.166 32.780 32.600 0.023 0.000 1.326 220 M HN -0.249 nan 8.290 nan 0.000 0.410 221 K N 0.404 120.808 120.400 0.005 0.000 1.969 221 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 221 K C 1.888 178.427 176.600 -0.102 0.000 1.048 221 K CA 2.147 58.419 56.287 -0.026 0.000 0.948 221 K CB -0.366 32.146 32.500 0.021 0.000 0.726 221 K HN 0.358 nan 8.250 nan 0.000 0.442 222 I N 1.884 122.412 120.570 -0.070 0.000 2.121 222 I HA -0.402 3.768 4.170 -0.000 0.000 0.243 222 I C 2.333 178.227 176.117 -0.372 0.000 1.047 222 I CA 1.732 62.901 61.300 -0.218 0.000 1.308 222 I CB -1.238 36.738 38.000 -0.041 0.000 1.015 222 I HN 0.358 nan 8.210 nan 0.000 0.410 223 K N 0.843 121.130 120.400 -0.189 0.000 2.044 223 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 223 K C 2.115 178.577 176.600 -0.231 0.000 1.049 223 K CA 1.734 57.915 56.287 -0.176 0.000 0.927 223 K CB -0.130 32.328 32.500 -0.069 0.000 0.713 223 K HN 0.244 nan 8.250 nan 0.000 0.443 224 K N -0.154 120.124 120.400 -0.203 0.000 2.418 224 K HA 0.040 4.360 4.320 -0.000 0.000 0.195 224 K C 1.930 178.366 176.600 -0.272 0.000 1.035 224 K CA 0.084 56.258 56.287 -0.188 0.000 1.003 224 K CB 0.196 32.628 32.500 -0.113 0.000 0.793 224 K HN 0.026 nan 8.250 nan 0.000 0.494 225 M N 0.397 119.731 119.600 -0.444 0.000 2.202 225 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 225 M C 0.353 176.271 176.300 -0.636 0.000 1.063 225 M CA 1.235 56.163 55.300 -0.620 0.000 1.097 225 M CB -1.247 30.648 32.600 -1.175 0.000 1.382 225 M HN 0.236 nan 8.290 nan 0.000 0.413 226 N N -0.257 118.056 118.700 -0.645 0.000 2.771 226 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 226 N C -1.124 174.261 175.510 -0.207 0.000 1.069 226 N CA -0.102 52.746 53.050 -0.335 0.000 0.688 226 N CB -0.742 37.640 38.487 -0.176 0.000 0.928 226 N HN 0.009 nan 8.380 nan 0.000 0.551 227 F N 0.917 120.741 119.950 -0.209 0.000 2.444 227 F HA 0.279 4.806 4.527 -0.000 0.000 0.331 227 F C 1.662 177.485 175.800 0.038 0.000 1.167 227 F CA -0.275 57.617 58.000 -0.179 0.000 1.262 227 F CB 0.409 39.067 39.000 -0.570 0.000 1.196 227 F HN -0.063 nan 8.300 nan 0.000 0.583 228 K N 0.248 120.843 120.400 0.326 0.000 2.319 228 K HA 0.126 4.446 4.320 -0.000 0.000 0.265 228 K C 0.196 176.902 176.600 0.176 0.000 1.000 228 K CA -0.102 56.299 56.287 0.190 0.000 0.943 228 K CB 0.365 32.929 32.500 0.107 0.000 0.950 228 K HN 0.498 nan 8.250 nan 0.000 0.485 229 S N 2.926 118.526 115.700 -0.167 0.000 4.085 229 S HA 0.061 4.531 4.470 -0.000 0.000 0.189 229 S C 0.703 174.592 174.600 -1.184 0.000 1.392 229 S CA -0.065 57.578 58.200 -0.928 0.000 0.972 229 S CB -0.134 62.632 63.200 -0.724 0.000 1.482 229 S HN 0.475 nan 8.310 nan 0.000 0.446 230 R N 0.118 120.193 120.500 -0.708 0.000 2.871 230 R HA 0.236 4.576 4.340 -0.000 0.000 0.176 230 R C 1.002 177.142 176.300 -0.266 0.000 0.830 230 R CA 0.920 56.800 56.100 -0.367 0.000 1.160 230 R CB 0.152 30.362 30.300 -0.149 0.000 1.614 230 R HN 0.538 nan 8.270 nan 0.000 0.596 231 G N -0.157 108.500 108.800 -0.238 0.000 3.392 231 G HA2 0.401 4.361 3.960 -0.000 0.000 0.185 231 G HA3 0.401 4.361 3.960 -0.000 0.000 0.185 231 G C -0.759 173.958 174.900 -0.305 0.000 1.206 231 G CA 0.047 45.045 45.100 -0.169 0.000 0.776 231 G HN 0.265 nan 8.290 nan 0.000 0.697 232 c N -1.262 117.308 118.600 -0.050 0.000 3.154 232 c HA 0.777 5.347 4.570 -0.000 0.000 0.312 232 c C -0.380 173.972 174.090 0.438 0.000 1.349 232 c CA -0.542 55.741 56.329 -0.077 0.000 1.518 232 c CB 1.426 43.467 42.510 -0.782 0.000 1.934 232 c HN 0.410 nan 8.230 nan 0.000 0.462 233 V N 1.987 122.167 119.914 0.444 0.000 2.435 233 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 233 V C -0.444 176.010 176.094 0.599 0.000 1.030 233 V CA -0.200 62.250 62.300 0.250 0.000 0.881 233 V CB 1.087 32.825 31.823 -0.142 0.000 0.983 233 V HN 0.745 nan 8.190 nan 0.000 0.445 234 F N 4.507 124.603 119.950 0.244 0.000 2.507 234 F HA 0.862 5.389 4.527 -0.000 0.000 0.327 234 F C -0.824 174.998 175.800 0.037 0.000 1.068 234 F CA -1.279 56.768 58.000 0.078 0.000 0.965 234 F CB 1.393 40.107 39.000 -0.476 0.000 1.192 234 F HN 0.432 nan 8.300 nan 0.000 0.476 235 L N 2.206 123.610 121.223 0.302 0.000 2.334 235 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 235 L C -0.559 176.502 176.870 0.318 0.000 1.013 235 L CA -0.237 54.720 54.840 0.195 0.000 0.816 235 L CB 1.791 43.977 42.059 0.211 0.000 1.278 235 L HN 0.953 nan 8.230 nan 0.000 0.431 236 S N 1.560 117.368 115.700 0.179 0.000 2.685 236 S HA 0.392 4.862 4.470 -0.000 0.000 0.282 236 S C 0.321 174.963 174.600 0.071 0.000 1.159 236 S CA -0.700 57.612 58.200 0.187 0.000 0.833 236 S CB 1.989 65.305 63.200 0.193 0.000 1.151 236 S HN 0.774 nan 8.310 nan 0.000 0.485 237 K N 0.476 120.903 120.400 0.045 0.000 2.283 237 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 237 K C 0.998 177.585 176.600 -0.022 0.000 1.048 237 K CA 1.112 57.389 56.287 -0.018 0.000 0.948 237 K CB -0.037 32.444 32.500 -0.031 0.000 0.742 237 K HN 0.511 nan 8.250 nan 0.000 0.458 238 A N 0.920 123.738 122.820 -0.004 0.000 2.585 238 A HA 0.218 4.538 4.320 -0.000 0.000 0.266 238 A C -0.142 177.437 177.584 -0.008 0.000 1.178 238 A CA -0.432 51.600 52.037 -0.009 0.000 0.966 238 A CB 0.479 19.474 19.000 -0.009 0.000 1.170 238 A HN 0.028 nan 8.150 nan 0.000 0.558 239 R N 0.201 120.694 120.500 -0.011 0.000 2.739 239 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 239 R C -1.412 174.840 176.300 -0.080 0.000 1.010 239 R CA -0.773 55.302 56.100 -0.041 0.000 0.897 239 R CB 1.667 31.933 30.300 -0.056 0.000 1.236 239 R HN 0.240 nan 8.270 nan 0.000 0.466 240 I N -0.865 119.647 120.570 -0.098 0.000 2.608 240 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 240 I C -0.654 175.314 176.117 -0.249 0.000 1.049 240 I CA -1.030 60.171 61.300 -0.166 0.000 1.063 240 I CB 1.795 39.804 38.000 0.015 0.000 1.248 240 I HN 0.596 nan 8.210 nan 0.000 0.424 241 E N 2.733 122.580 120.200 -0.588 0.000 2.378 241 E HA 0.393 4.743 4.350 -0.000 0.000 0.283 241 E C -1.985 174.154 176.600 -0.768 0.000 0.979 241 E CA -0.408 55.608 56.400 -0.640 0.000 0.795 241 E CB 2.039 31.229 29.700 -0.850 0.000 1.221 241 E HN 0.775 nan 8.360 nan 0.000 0.428 242 D N 3.413 123.469 120.400 -0.574 0.000 2.256 242 D HA 0.631 5.271 4.640 -0.000 0.000 0.246 242 D C -0.087 176.246 176.300 0.055 0.000 1.042 242 D CA -0.455 53.318 54.000 -0.378 0.000 0.841 242 D CB 1.801 42.227 40.800 -0.624 0.000 1.223 242 D HN 0.460 nan 8.370 nan 0.000 0.470 243 I N -0.409 120.337 120.570 0.292 0.000 3.229 243 I HA 0.119 4.289 4.170 -0.000 0.000 0.313 243 I C -0.956 175.382 176.117 0.368 0.000 1.317 243 I CA -0.894 60.619 61.300 0.355 0.000 0.940 243 I CB 2.372 40.673 38.000 0.501 0.000 1.315 243 I HN 0.350 nan 8.210 nan 0.000 0.484 244 D N 1.779 122.340 120.400 0.269 0.000 2.629 244 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 244 D C 0.695 177.166 176.300 0.286 0.000 1.127 244 D CA 0.444 54.559 54.000 0.192 0.000 0.855 244 D CB 0.927 41.803 40.800 0.128 0.000 1.180 244 D HN 0.579 nan 8.370 nan 0.000 0.484 245 c N 3.046 121.688 118.600 0.071 0.000 2.514 245 c HA -0.018 4.552 4.570 -0.000 0.000 0.271 245 c C 2.054 176.153 174.090 0.016 0.000 1.399 245 c CA -0.221 56.050 56.329 -0.096 0.000 1.765 245 c CB -1.262 41.091 42.510 -0.262 0.000 1.893 245 c HN 0.665 nan 8.230 nan 0.000 0.531 246 N N 0.922 119.656 118.700 0.056 0.000 2.461 246 N HA 0.095 4.835 4.740 -0.000 0.000 0.188 246 N C 0.137 175.673 175.510 0.044 0.000 1.134 246 N CA 0.261 53.334 53.050 0.038 0.000 0.878 246 N CB -0.192 38.301 38.487 0.011 0.000 0.972 246 N HN 0.444 nan 8.380 nan 0.000 0.456 247 I N 1.681 122.304 120.570 0.088 0.000 2.371 247 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 247 I C -2.192 173.764 176.117 -0.268 0.000 1.028 247 I CA -2.177 59.031 61.300 -0.154 0.000 1.345 247 I CB 1.299 39.106 38.000 -0.322 0.000 1.407 247 I HN -0.094 nan 8.210 nan 0.000 0.501 248 P HA 0.227 nan 4.420 nan 0.000 0.276 248 P C -1.315 175.713 177.300 -0.454 0.000 1.264 248 P CA 0.455 63.435 63.100 -0.200 0.000 0.769 248 P CB 0.108 31.736 31.700 -0.120 0.000 0.840 249 Y N 0.954 121.146 120.300 -0.181 0.000 2.693 249 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 249 Y C 1.027 176.758 175.900 -0.282 0.000 1.092 249 Y CA -1.422 56.346 58.100 -0.554 0.000 1.131 249 Y CB 1.061 38.911 38.460 -1.016 0.000 1.318 249 Y HN 0.243 nan 8.280 nan 0.000 0.510 250 Y N -0.245 119.997 120.300 -0.096 0.000 2.220 250 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 250 Y C 0.283 176.290 175.900 0.178 0.000 1.311 250 Y CA -0.426 57.631 58.100 -0.071 0.000 1.593 250 Y CB 0.635 38.827 38.460 -0.447 0.000 1.419 250 Y HN 0.403 nan 8.280 nan 0.000 0.614 251 c N 2.118 121.018 118.600 0.500 0.000 2.701 251 c HA 0.668 5.238 4.570 -0.000 0.000 0.336 251 c C -1.160 173.174 174.090 0.408 0.000 1.123 251 c CA -0.767 55.825 56.329 0.439 0.000 1.326 251 c CB -0.560 42.140 42.510 0.317 0.000 1.833 251 c HN 0.669 nan 8.230 nan 0.000 0.473 252 I N 5.726 126.497 120.570 0.334 0.000 2.439 252 I HA 0.354 4.524 4.170 -0.000 0.000 0.283 252 I C -0.145 176.051 176.117 0.130 0.000 1.023 252 I CA -0.194 61.196 61.300 0.150 0.000 1.100 252 I CB 1.250 39.318 38.000 0.112 0.000 1.238 252 I HN 0.594 nan 8.210 nan 0.000 0.445 253 c N 4.414 123.075 118.600 0.101 0.000 2.388 253 c HA 0.821 5.391 4.570 -0.000 0.000 0.362 253 c C 0.894 175.047 174.090 0.105 0.000 1.266 253 c CA -0.469 55.935 56.329 0.125 0.000 2.028 253 c CB 0.438 43.054 42.510 0.177 0.000 2.440 253 c HN 0.942 nan 8.230 nan 0.000 0.547 254 G N 1.754 110.593 108.800 0.064 0.000 2.617 254 G HA2 0.667 4.627 3.960 -0.000 0.000 0.306 254 G HA3 0.667 4.627 3.960 -0.000 0.000 0.306 254 G C -1.624 173.190 174.900 -0.143 0.000 1.360 254 G CA -0.516 44.519 45.100 -0.110 0.000 0.983 254 G HN 0.773 nan 8.290 nan 0.000 0.496 255 K N 1.233 121.480 120.400 -0.256 0.000 2.482 255 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 255 K C -0.578 175.903 176.600 -0.199 0.000 0.936 255 K CA -0.782 55.405 56.287 -0.167 0.000 0.791 255 K CB 1.883 34.318 32.500 -0.110 0.000 1.213 255 K HN 0.342 nan 8.250 nan 0.000 0.428 256 K N 4.688 125.004 120.400 -0.139 0.000 2.297 256 K HA 0.252 4.572 4.320 -0.000 0.000 0.286 256 K C -0.544 175.992 176.600 -0.106 0.000 1.053 256 K CA -0.441 55.772 56.287 -0.124 0.000 0.940 256 K CB 0.541 32.988 32.500 -0.089 0.000 1.019 256 K HN 0.563 nan 8.250 nan 0.000 0.475 257 L N 4.420 125.576 121.223 -0.111 0.000 2.319 257 L HA 0.062 4.402 4.340 -0.000 0.000 0.280 257 L C 0.485 177.316 176.870 -0.066 0.000 1.099 257 L CA -0.160 54.622 54.840 -0.098 0.000 0.828 257 L CB 1.046 43.032 42.059 -0.121 0.000 1.150 257 L HN 0.748 nan 8.230 nan 0.000 0.442 258 D N 1.460 121.829 120.400 -0.051 0.000 2.213 258 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 258 D C 0.194 176.487 176.300 -0.011 0.000 0.961 258 D CA 1.277 55.259 54.000 -0.030 0.000 0.853 258 D CB 0.440 41.224 40.800 -0.026 0.000 0.967 258 D HN 0.410 nan 8.370 nan 0.000 0.496 259 K N -0.939 119.458 120.400 -0.006 0.000 2.507 259 K HA 0.231 4.551 4.320 -0.000 0.000 0.284 259 K C -1.241 175.396 176.600 0.062 0.000 1.038 259 K CA -0.933 55.378 56.287 0.040 0.000 0.903 259 K CB 0.938 33.463 32.500 0.042 0.000 1.531 259 K HN -0.148 nan 8.250 nan 0.000 0.430 260 F N 3.052 122.982 119.950 -0.034 0.000 2.467 260 F HA 0.192 4.719 4.527 -0.000 0.000 0.362 260 F C -1.663 174.119 175.800 -0.030 0.000 1.090 260 F CA -1.682 56.299 58.000 -0.033 0.000 1.202 260 F CB 0.724 39.707 39.000 -0.028 0.000 1.113 260 F HN 0.199 nan 8.300 nan 0.000 0.541 261 P HA -0.080 nan 4.420 nan 0.000 0.213 261 P C -0.771 176.546 177.300 0.029 0.000 1.492 261 P CA 0.176 63.199 63.100 -0.129 0.000 1.034 261 P CB -0.791 30.762 31.700 -0.246 0.000 1.816 262 D N 0.000 120.469 120.400 0.115 0.000 6.856 262 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 262 D CA 0.000 54.076 54.000 0.127 0.000 0.868 262 D CB 0.000 40.861 40.800 0.102 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683