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 1ypu_1_A DATA FIRST_RESID 140 DATA SEQUENCE CSAPcPQDWI WHGENcYLFS SGSFNWEKSQ EKcLSLDAKL LKINSTADLD DATA SEQUENCE FIQQAISYSS FPFWMGLSRR NPSYPWLWED GSPLMPHLFR VRGAVSQTYP DATA SEQUENCE SGTcAYIQRG AVYAENcILA AFSIcQKKAN L 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 140 C HA 0.000 nan 4.460 nan 0.000 0.325 140 C C 0.000 174.943 174.990 -0.079 0.000 1.270 140 C CA 0.000 58.979 59.018 -0.066 0.000 1.963 140 C CB 0.000 27.707 27.740 -0.055 0.000 2.134 141 S N 3.810 119.449 115.700 -0.102 0.000 2.704 141 S HA 0.897 5.387 4.470 0.033 0.000 0.305 141 S C 0.391 174.893 174.600 -0.163 0.000 1.107 141 S CA 0.385 58.514 58.200 -0.119 0.000 0.993 141 S CB 1.732 64.859 63.200 -0.122 0.000 1.110 141 S HN 2.107 nan 8.310 nan 0.000 0.534 142 A N 2.738 125.455 122.820 -0.171 0.000 2.445 142 A HA 0.466 4.806 4.320 0.033 0.000 0.242 142 A C -1.751 175.636 177.584 -0.329 0.000 1.075 142 A CA -1.031 50.869 52.037 -0.227 0.000 0.777 142 A CB -0.619 18.277 19.000 -0.173 0.000 1.013 142 A HN 0.731 nan 8.150 nan 0.000 0.493 143 P HA -0.029 nan 4.420 nan 0.000 0.216 143 P C -0.136 176.862 177.300 -0.504 0.000 1.150 143 P CA 1.035 63.717 63.100 -0.696 0.000 0.837 143 P CB 0.089 30.857 31.700 -1.553 0.000 0.786 144 c N -2.528 115.834 118.600 -0.396 0.000 2.994 144 c HA 0.541 5.131 4.570 0.033 0.000 0.304 144 c C -2.384 171.568 174.090 -0.230 0.000 1.273 144 c CA -1.574 54.579 56.329 -0.293 0.000 1.537 144 c CB 1.279 43.733 42.510 -0.094 0.000 2.001 144 c HN 0.055 nan 8.230 nan 0.000 0.471 145 P HA 0.253 nan 4.420 nan 0.000 0.274 145 P C -0.816 176.527 177.300 0.070 0.000 1.246 145 P CA -0.284 62.706 63.100 -0.184 0.000 0.795 145 P CB 0.347 31.847 31.700 -0.333 0.000 1.006 146 Q N 0.772 120.643 119.800 0.118 0.000 2.395 146 Q HA -0.002 4.358 4.340 0.033 0.000 0.271 146 Q C -0.050 176.125 176.000 0.292 0.000 1.026 146 Q CA 0.630 56.532 55.803 0.166 0.000 0.900 146 Q CB 0.021 28.825 28.738 0.109 0.000 1.266 146 Q HN 0.438 nan 8.270 nan 0.000 0.430 147 D N -1.224 119.305 120.400 0.216 0.000 2.439 147 D HA -0.164 4.496 4.640 0.033 0.000 0.172 147 D C -0.969 175.415 176.300 0.140 0.000 1.026 147 D CA 1.280 55.371 54.000 0.152 0.000 1.043 147 D CB -1.007 39.860 40.800 0.112 0.000 1.098 147 D HN 0.457 nan 8.370 nan 0.000 0.467 148 W N 0.786 122.112 121.300 0.043 0.000 2.253 148 W HA 0.632 5.308 4.660 0.027 0.000 0.348 148 W C 0.868 177.454 176.519 0.111 0.000 1.229 148 W CA -0.455 56.930 57.345 0.067 0.000 1.335 148 W CB 0.377 29.884 29.460 0.077 0.000 1.165 148 W HN -0.197 nan 8.180 nan 0.000 0.631 149 I N 2.101 122.926 120.570 0.426 0.000 2.339 149 I HA 0.121 4.311 4.170 0.033 0.000 0.290 149 I C -0.777 175.678 176.117 0.563 0.000 0.994 149 I CA -0.835 60.715 61.300 0.418 0.000 1.191 149 I CB 0.719 38.954 38.000 0.391 0.000 1.343 149 I HN 0.313 nan 8.210 nan 0.000 0.458 150 W N 8.376 129.824 121.300 0.245 0.000 2.331 150 W HA 0.379 5.058 4.660 0.031 0.000 0.306 150 W C -0.917 175.678 176.519 0.127 0.000 1.162 150 W CA -0.588 56.858 57.345 0.168 0.000 1.232 150 W CB 0.296 29.801 29.460 0.074 0.000 1.235 150 W HN 0.488 nan 8.180 nan 0.000 0.479 151 H N 5.397 124.400 119.070 -0.112 0.000 3.096 151 H HA 0.488 5.057 4.556 0.021 0.000 0.335 151 H C 0.703 175.831 175.328 -0.332 0.000 0.990 151 H CA 0.245 55.952 56.048 -0.569 0.000 1.393 151 H CB 0.943 29.974 29.762 -1.217 0.000 1.742 151 H HN 0.892 nan 8.280 nan 0.000 0.501 152 G N 3.948 112.251 108.800 -0.829 0.000 2.565 152 G HA2 -0.357 3.622 3.960 0.033 0.000 0.295 152 G HA3 -0.357 3.622 3.960 0.033 0.000 0.295 152 G C 0.720 175.616 174.900 -0.006 0.000 1.165 152 G CA 0.608 45.461 45.100 -0.412 0.000 0.977 152 G HN 0.650 nan 8.290 nan 0.000 0.546 153 E N 1.627 121.867 120.200 0.065 0.000 2.474 153 E HA 0.157 4.527 4.350 0.033 0.000 0.195 153 E C 0.466 177.142 176.600 0.126 0.000 1.039 153 E CA -0.092 56.381 56.400 0.121 0.000 0.881 153 E CB 0.138 29.873 29.700 0.058 0.000 0.970 153 E HN 0.370 nan 8.360 nan 0.000 0.486 154 N N -0.299 118.499 118.700 0.164 0.000 2.545 154 N HA 0.366 5.126 4.740 0.033 0.000 0.289 154 N C -1.010 174.558 175.510 0.096 0.000 1.279 154 N CA -0.508 52.561 53.050 0.032 0.000 0.824 154 N CB 1.532 39.918 38.487 -0.169 0.000 1.395 154 N HN -0.103 nan 8.380 nan 0.000 0.526 155 c N 0.891 119.420 118.600 -0.118 0.000 2.455 155 c HA 0.615 5.205 4.570 0.033 0.000 0.320 155 c C -0.950 173.179 174.090 0.066 0.000 1.226 155 c CA -0.713 55.694 56.329 0.129 0.000 1.569 155 c CB -0.461 42.047 42.510 -0.003 0.000 2.200 155 c HN 0.585 nan 8.230 nan 0.000 0.491 156 Y N 1.831 122.479 120.300 0.580 0.000 2.485 156 Y HA 0.808 5.370 4.550 0.019 0.000 0.345 156 Y C -0.256 175.709 175.900 0.108 0.000 0.998 156 Y CA -1.022 57.320 58.100 0.403 0.000 1.059 156 Y CB 1.400 40.075 38.460 0.358 0.000 1.234 156 Y HN 0.511 nan 8.280 nan 0.000 0.461 157 L N 2.542 123.713 121.223 -0.086 0.000 2.455 157 L HA 0.623 4.983 4.340 0.033 0.000 0.264 157 L C -1.920 174.939 176.870 -0.018 0.000 0.968 157 L CA -0.703 53.838 54.840 -0.497 0.000 0.827 157 L CB 1.193 42.326 42.059 -1.543 0.000 1.317 157 L HN 0.344 nan 8.230 nan 0.000 0.407 158 F N 2.120 122.001 119.950 -0.115 0.000 2.412 158 F HA 0.430 4.975 4.527 0.029 0.000 0.348 158 F C 1.002 176.871 175.800 0.114 0.000 1.102 158 F CA -0.841 57.202 58.000 0.072 0.000 1.196 158 F CB 1.183 40.257 39.000 0.123 0.000 1.144 158 F HN 0.595 nan 8.300 nan 0.000 0.541 159 S N 0.785 116.745 115.700 0.434 0.000 2.572 159 S HA 0.086 4.575 4.470 0.033 0.000 0.279 159 S C 1.101 175.945 174.600 0.407 0.000 1.341 159 S CA -0.091 58.314 58.200 0.340 0.000 1.043 159 S CB 0.870 64.279 63.200 0.349 0.000 0.887 159 S HN 0.664 nan 8.310 nan 0.000 0.516 160 S N 2.196 118.076 115.700 0.299 0.000 2.436 160 S HA 0.273 4.762 4.470 0.033 0.000 0.228 160 S C 0.932 175.724 174.600 0.320 0.000 1.014 160 S CA 0.118 58.496 58.200 0.296 0.000 0.950 160 S CB -0.690 62.631 63.200 0.202 0.000 0.784 160 S HN 1.219 nan 8.310 nan 0.000 0.504 161 G N 0.128 109.069 108.800 0.234 0.000 2.730 161 G HA2 0.562 4.542 3.960 0.033 0.000 0.289 161 G HA3 0.562 4.542 3.960 0.033 0.000 0.289 161 G C -1.513 172.933 174.900 -0.758 0.000 1.341 161 G CA -0.673 44.318 45.100 -0.182 0.000 0.932 161 G HN 0.191 nan 8.290 nan 0.000 0.481 162 S N -0.535 114.317 115.700 -1.412 0.000 2.474 162 S HA 0.799 5.289 4.470 0.033 0.000 0.321 162 S C -1.202 172.745 174.600 -1.087 0.000 1.080 162 S CA -0.657 56.752 58.200 -1.317 0.000 1.106 162 S CB -0.200 62.087 63.200 -1.522 0.000 0.984 162 S HN 0.321 nan 8.310 nan 0.000 0.464 163 F N 2.366 122.204 119.950 -0.187 0.000 2.675 163 F HA 0.465 5.011 4.527 0.032 0.000 0.324 163 F C 0.412 176.310 175.800 0.164 0.000 1.106 163 F CA -1.296 56.682 58.000 -0.038 0.000 0.970 163 F CB 0.856 39.836 39.000 -0.034 0.000 1.385 163 F HN 0.592 nan 8.300 nan 0.000 0.489 164 N N -0.566 118.348 118.700 0.357 0.000 2.326 164 N HA -0.100 4.659 4.740 0.033 0.000 0.239 164 N C 0.458 176.103 175.510 0.224 0.000 1.301 164 N CA -0.416 52.838 53.050 0.341 0.000 0.909 164 N CB 0.234 38.835 38.487 0.190 0.000 1.156 164 N HN 0.846 nan 8.380 nan 0.000 0.462 165 W N 0.186 121.284 121.300 -0.336 0.000 2.318 165 W HA -0.204 4.473 4.660 0.028 0.000 0.313 165 W C 2.155 178.492 176.519 -0.303 0.000 1.221 165 W CA 2.208 59.090 57.345 -0.772 0.000 1.266 165 W CB -0.144 28.689 29.460 -1.045 0.000 1.150 165 W HN 0.843 nan 8.180 nan 0.000 0.496 166 E N 0.039 120.289 120.200 0.082 0.000 2.077 166 E HA -0.261 4.108 4.350 0.033 0.000 0.193 166 E C 2.167 178.691 176.600 -0.126 0.000 0.989 166 E CA 1.460 57.862 56.400 0.003 0.000 0.800 166 E CB -0.148 29.606 29.700 0.090 0.000 0.746 166 E HN 0.020 nan 8.360 nan 0.000 0.452 167 K N 0.284 120.636 120.400 -0.080 0.000 2.097 167 K HA -0.043 4.297 4.320 0.033 0.000 0.205 167 K C 2.336 178.825 176.600 -0.185 0.000 1.050 167 K CA 1.063 57.264 56.287 -0.143 0.000 0.938 167 K CB -0.309 32.114 32.500 -0.129 0.000 0.718 167 K HN 0.053 nan 8.250 nan 0.000 0.442 168 S N 1.500 117.130 115.700 -0.117 0.000 2.368 168 S HA -0.199 4.291 4.470 0.033 0.000 0.225 168 S C 2.021 176.496 174.600 -0.208 0.000 1.030 168 S CA 1.332 59.486 58.200 -0.077 0.000 0.999 168 S CB -0.138 63.084 63.200 0.036 0.000 0.844 168 S HN 0.411 nan 8.310 nan 0.000 0.459 169 Q N 1.021 120.571 119.800 -0.417 0.000 2.084 169 Q HA -0.188 4.172 4.340 0.033 0.000 0.202 169 Q C 1.892 177.765 176.000 -0.212 0.000 0.978 169 Q CA 1.502 57.050 55.803 -0.424 0.000 0.844 169 Q CB -0.132 28.205 28.738 -0.668 0.000 0.898 169 Q HN 0.603 nan 8.270 nan 0.000 0.426 170 E N 0.337 120.427 120.200 -0.184 0.000 2.051 170 E HA -0.193 4.176 4.350 0.033 0.000 0.192 170 E C 2.036 178.576 176.600 -0.099 0.000 0.991 170 E CA 1.356 57.682 56.400 -0.122 0.000 0.799 170 E CB 0.047 29.672 29.700 -0.126 0.000 0.748 170 E HN 0.315 nan 8.360 nan 0.000 0.449 171 K N 0.079 120.407 120.400 -0.120 0.000 2.148 171 K HA -0.091 4.248 4.320 0.033 0.000 0.204 171 K C 2.203 178.797 176.600 -0.010 0.000 1.050 171 K CA 0.980 57.219 56.287 -0.080 0.000 0.942 171 K CB -0.090 32.344 32.500 -0.110 0.000 0.724 171 K HN 0.181 nan 8.250 nan 0.000 0.446 172 c N 0.854 119.448 118.600 -0.010 0.000 2.466 172 c HA 0.007 4.597 4.570 0.033 0.000 0.278 172 c C 2.462 176.584 174.090 0.054 0.000 1.288 172 c CA 0.350 56.707 56.329 0.046 0.000 1.722 172 c CB -0.695 41.836 42.510 0.036 0.000 2.017 172 c HN 0.416 nan 8.230 nan 0.000 0.488 173 L N 1.656 122.884 121.223 0.007 0.000 2.083 173 L HA -0.139 4.221 4.340 0.033 0.000 0.209 173 L C 2.710 179.594 176.870 0.023 0.000 1.083 173 L CA 1.970 56.817 54.840 0.012 0.000 0.752 173 L CB -0.783 41.268 42.059 -0.014 0.000 0.899 173 L HN 0.474 nan 8.230 nan 0.000 0.433 174 S N -0.113 115.596 115.700 0.014 0.000 2.469 174 S HA -0.115 4.374 4.470 0.033 0.000 0.238 174 S C 1.541 176.174 174.600 0.055 0.000 0.998 174 S CA 0.824 59.036 58.200 0.021 0.000 0.957 174 S CB -0.461 62.741 63.200 0.003 0.000 0.764 174 S HN 0.445 nan 8.310 nan 0.000 0.514 175 L N 1.300 122.581 121.223 0.096 0.000 2.741 175 L HA 0.305 4.665 4.340 0.033 0.000 0.237 175 L C 0.321 177.269 176.870 0.131 0.000 1.178 175 L CA 0.014 54.953 54.840 0.165 0.000 0.973 175 L CB -0.516 41.725 42.059 0.304 0.000 1.255 175 L HN 0.171 nan 8.230 nan 0.000 0.498 176 D N 0.760 121.201 120.400 0.068 0.000 2.723 176 D HA -0.187 4.473 4.640 0.033 0.000 0.236 176 D C 0.009 176.334 176.300 0.043 0.000 1.138 176 D CA 0.922 54.940 54.000 0.029 0.000 0.676 176 D CB -0.294 40.499 40.800 -0.012 0.000 1.069 176 D HN 0.496 nan 8.370 nan 0.000 0.430 177 A N -0.304 122.574 122.820 0.096 0.000 2.507 177 A HA 0.885 5.225 4.320 0.033 0.000 0.284 177 A C -0.378 177.261 177.584 0.091 0.000 1.281 177 A CA -0.156 51.956 52.037 0.126 0.000 0.744 177 A CB 1.456 20.635 19.000 0.298 0.000 1.332 177 A HN 0.283 nan 8.150 nan 0.000 0.454 178 K N -0.442 120.016 120.400 0.097 0.000 2.495 178 K HA 0.717 5.056 4.320 0.033 0.000 0.268 178 K C -1.404 175.255 176.600 0.098 0.000 1.008 178 K CA -0.797 55.533 56.287 0.073 0.000 0.882 178 K CB 1.090 33.632 32.500 0.070 0.000 1.443 178 K HN 0.494 nan 8.250 nan 0.000 0.447 179 L N 1.883 123.156 121.223 0.083 0.000 2.483 179 L HA 0.081 4.441 4.340 0.033 0.000 0.276 179 L C 0.406 177.408 176.870 0.219 0.000 1.213 179 L CA -0.735 54.190 54.840 0.142 0.000 0.843 179 L CB 0.200 42.318 42.059 0.099 0.000 1.107 179 L HN 0.586 nan 8.230 nan 0.000 0.487 180 L N 4.287 125.673 121.223 0.271 0.000 2.653 180 L HA -0.084 4.276 4.340 0.033 0.000 0.288 180 L C 0.041 177.021 176.870 0.185 0.000 1.243 180 L CA 1.091 56.097 54.840 0.276 0.000 0.906 180 L CB -0.081 42.173 42.059 0.324 0.000 1.154 180 L HN 0.546 nan 8.230 nan 0.000 0.498 181 K N 6.219 126.591 120.400 -0.046 0.000 2.502 181 K HA 0.453 4.793 4.320 0.033 0.000 0.254 181 K C -1.235 175.074 176.600 -0.485 0.000 0.947 181 K CA -0.595 55.294 56.287 -0.663 0.000 0.834 181 K CB 0.829 32.957 32.500 -0.621 0.000 1.112 181 K HN 0.690 nan 8.250 nan 0.000 0.427 182 I N 4.585 124.829 120.570 -0.543 0.000 2.301 182 I HA 0.122 4.312 4.170 0.033 0.000 0.292 182 I C 0.599 176.698 176.117 -0.030 0.000 1.046 182 I CA -0.252 61.041 61.300 -0.012 0.000 1.282 182 I CB 1.022 39.252 38.000 0.383 0.000 1.409 182 I HN 0.718 nan 8.210 nan 0.000 0.484 183 N N 3.346 122.035 118.700 -0.019 0.000 2.299 183 N HA 0.035 4.795 4.740 0.033 0.000 0.187 183 N C -0.145 175.408 175.510 0.072 0.000 1.099 183 N CA -0.070 52.985 53.050 0.008 0.000 0.867 183 N CB 0.441 38.922 38.487 -0.011 0.000 0.974 183 N HN 0.709 nan 8.380 nan 0.000 0.477 184 S N -2.170 113.591 115.700 0.102 0.000 2.636 184 S HA 0.106 4.596 4.470 0.033 0.000 0.266 184 S C 0.793 175.467 174.600 0.123 0.000 1.147 184 S CA -0.620 57.641 58.200 0.102 0.000 0.815 184 S CB 0.845 64.096 63.200 0.084 0.000 1.119 184 S HN 0.071 nan 8.310 nan 0.000 0.470 185 T N -1.377 113.241 114.554 0.108 0.000 2.915 185 T HA 0.093 4.463 4.350 0.033 0.000 0.269 185 T C 1.998 176.755 174.700 0.095 0.000 1.071 185 T CA 1.242 63.407 62.100 0.107 0.000 1.132 185 T CB -0.889 68.030 68.868 0.086 0.000 0.878 185 T HN 1.131 nan 8.240 nan 0.000 0.479 186 A N 2.311 125.187 122.820 0.094 0.000 1.902 186 A HA -0.110 4.230 4.320 0.033 0.000 0.217 186 A C 2.181 179.838 177.584 0.121 0.000 1.181 186 A CA 1.745 53.845 52.037 0.104 0.000 0.623 186 A CB -0.859 18.205 19.000 0.108 0.000 0.818 186 A HN 0.437 nan 8.150 nan 0.000 0.443 187 D N -0.478 119.997 120.400 0.126 0.000 2.097 187 D HA -0.136 4.524 4.640 0.033 0.000 0.195 187 D C 1.855 178.207 176.300 0.086 0.000 0.989 187 D CA 1.324 55.397 54.000 0.122 0.000 0.827 187 D CB -0.452 40.429 40.800 0.135 0.000 0.966 187 D HN 0.317 nan 8.370 nan 0.000 0.456 188 L N 1.139 122.421 121.223 0.098 0.000 2.012 188 L HA -0.172 4.188 4.340 0.033 0.000 0.210 188 L C 1.408 178.269 176.870 -0.014 0.000 1.073 188 L CA 1.900 56.778 54.840 0.063 0.000 0.748 188 L CB -0.552 41.588 42.059 0.135 0.000 0.891 188 L HN -0.116 nan 8.230 nan 0.000 0.431 189 D N -1.125 119.283 120.400 0.013 0.000 2.178 189 D HA -0.223 4.437 4.640 0.033 0.000 0.201 189 D C 1.992 178.251 176.300 -0.070 0.000 0.980 189 D CA 1.398 55.387 54.000 -0.018 0.000 0.842 189 D CB -0.257 40.556 40.800 0.022 0.000 0.948 189 D HN 0.445 nan 8.370 nan 0.000 0.472 190 F N 1.590 121.413 119.950 -0.212 0.000 2.113 190 F HA -0.152 4.396 4.527 0.035 0.000 0.297 190 F C 1.986 177.581 175.800 -0.342 0.000 1.103 190 F CA 0.953 58.728 58.000 -0.374 0.000 1.248 190 F CB -0.249 38.259 39.000 -0.819 0.000 0.999 190 F HN -0.184 nan 8.300 nan 0.000 0.475 191 I N 0.722 120.879 120.570 -0.689 0.000 2.226 191 I HA -0.267 3.923 4.170 0.033 0.000 0.245 191 I C 2.405 178.211 176.117 -0.518 0.000 1.100 191 I CA 1.571 62.449 61.300 -0.703 0.000 1.374 191 I CB -1.510 36.286 38.000 -0.339 0.000 1.057 191 I HN 0.315 nan 8.210 nan 0.000 0.413 192 Q N 1.185 120.783 119.800 -0.337 0.000 2.124 192 Q HA -0.234 4.125 4.340 0.033 0.000 0.202 192 Q C 2.189 178.027 176.000 -0.270 0.000 0.977 192 Q CA 1.761 57.411 55.803 -0.254 0.000 0.850 192 Q CB -0.441 28.206 28.738 -0.153 0.000 0.901 192 Q HN 0.555 nan 8.270 nan 0.000 0.429 193 Q N -0.936 118.692 119.800 -0.287 0.000 2.084 193 Q HA -0.151 4.208 4.340 0.033 0.000 0.202 193 Q C 1.772 177.608 176.000 -0.273 0.000 0.978 193 Q CA 1.627 57.295 55.803 -0.224 0.000 0.844 193 Q CB -0.295 28.338 28.738 -0.175 0.000 0.898 193 Q HN 0.479 nan 8.270 nan 0.000 0.426 194 A N 1.169 123.708 122.820 -0.468 0.000 1.969 194 A HA -0.086 4.254 4.320 0.033 0.000 0.218 194 A C 1.822 179.195 177.584 -0.351 0.000 1.169 194 A CA 1.315 53.116 52.037 -0.394 0.000 0.635 194 A CB -0.520 18.104 19.000 -0.626 0.000 0.810 194 A HN 0.649 nan 8.150 nan 0.000 0.445 195 I N -2.497 117.794 120.570 -0.464 0.000 3.941 195 I HA 0.141 4.331 4.170 0.033 0.000 0.335 195 I C 1.611 177.413 176.117 -0.525 0.000 1.402 195 I CA 0.786 61.711 61.300 -0.624 0.000 1.112 195 I CB 0.043 37.628 38.000 -0.691 0.000 1.043 195 I HN 0.165 nan 8.210 nan 0.000 0.395 196 S N 2.103 117.570 115.700 -0.387 0.000 2.402 196 S HA -0.272 4.218 4.470 0.033 0.000 0.233 196 S C 1.781 176.293 174.600 -0.146 0.000 1.030 196 S CA 1.527 59.605 58.200 -0.204 0.000 1.003 196 S CB -1.097 62.046 63.200 -0.096 0.000 0.813 196 S HN 0.814 nan 8.310 nan 0.000 0.477 197 Y N 1.160 121.407 120.300 -0.088 0.000 2.461 197 Y HA 0.656 5.226 4.550 0.034 0.000 0.277 197 Y C 0.677 176.484 175.900 -0.155 0.000 1.182 197 Y CA -0.587 57.454 58.100 -0.098 0.000 1.276 197 Y CB -0.628 37.785 38.460 -0.078 0.000 1.087 197 Y HN 0.255 nan 8.280 nan 0.000 0.519 198 S N 0.445 115.955 115.700 -0.318 0.000 2.513 198 S HA 0.449 4.938 4.470 0.033 0.000 0.299 198 S C 0.648 175.097 174.600 -0.251 0.000 1.087 198 S CA -0.183 57.797 58.200 -0.365 0.000 1.012 198 S CB 1.173 64.087 63.200 -0.477 0.000 1.044 198 S HN 0.399 nan 8.310 nan 0.000 0.485 199 S N 3.515 119.049 115.700 -0.277 0.000 2.540 199 S HA 0.370 4.860 4.470 0.033 0.000 0.218 199 S C 0.209 174.821 174.600 0.020 0.000 0.977 199 S CA -0.610 57.535 58.200 -0.092 0.000 0.918 199 S CB -0.492 62.677 63.200 -0.051 0.000 0.806 199 S HN 0.635 nan 8.310 nan 0.000 0.496 200 F N 3.470 123.260 119.950 -0.267 0.000 2.450 200 F HA 0.351 4.897 4.527 0.032 0.000 0.339 200 F C -2.045 173.435 175.800 -0.534 0.000 1.146 200 F CA -2.485 55.209 58.000 -0.509 0.000 1.267 200 F CB 0.640 39.053 39.000 -0.980 0.000 1.178 200 F HN 0.060 nan 8.300 nan 0.000 0.585 201 P HA 0.281 nan 4.420 nan 0.000 0.294 201 P C -1.384 175.609 177.300 -0.512 0.000 1.294 201 P CA -0.279 62.598 63.100 -0.372 0.000 0.827 201 P CB 1.018 32.222 31.700 -0.827 0.000 0.992 202 F N 1.563 121.484 119.950 -0.049 0.000 2.460 202 F HA 0.343 4.892 4.527 0.037 0.000 0.341 202 F C 0.374 176.299 175.800 0.210 0.000 1.130 202 F CA -0.560 57.452 58.000 0.020 0.000 0.962 202 F CB 0.937 39.933 39.000 -0.007 0.000 1.171 202 F HN 0.293 nan 8.300 nan 0.000 0.436 203 W N 5.414 126.933 121.300 0.366 0.000 2.231 203 W HA 0.363 5.041 4.660 0.030 0.000 0.341 203 W C 0.369 177.126 176.519 0.397 0.000 1.298 203 W CA -0.753 56.838 57.345 0.410 0.000 1.266 203 W CB 0.558 30.220 29.460 0.338 0.000 1.172 203 W HN 0.423 nan 8.180 nan 0.000 0.568 204 M N 1.248 121.313 119.600 0.775 0.000 2.761 204 M HA 0.674 5.174 4.480 0.033 0.000 0.305 204 M C 0.726 177.480 176.300 0.757 0.000 1.235 204 M CA -0.846 54.835 55.300 0.635 0.000 0.850 204 M CB 1.440 34.392 32.600 0.588 0.000 1.744 204 M HN 0.466 nan 8.290 nan 0.000 0.480 205 G N 1.293 110.538 108.800 0.742 0.000 3.318 205 G HA2 0.358 4.338 3.960 0.033 0.000 0.230 205 G HA3 0.358 4.338 3.960 0.033 0.000 0.230 205 G C -0.661 174.758 174.900 0.865 0.000 1.317 205 G CA -0.025 45.561 45.100 0.811 0.000 1.197 205 G HN 0.481 nan 8.290 nan 0.000 0.514 206 L N 1.608 123.177 121.223 0.576 0.000 2.322 206 L HA 0.752 5.112 4.340 0.033 0.000 0.281 206 L C -0.013 176.919 176.870 0.104 0.000 1.014 206 L CA -0.310 54.571 54.840 0.068 0.000 0.815 206 L CB 1.939 43.755 42.059 -0.405 0.000 1.247 206 L HN 0.166 nan 8.230 nan 0.000 0.421 207 S N 4.139 119.881 115.700 0.069 0.000 2.661 207 S HA 0.914 5.404 4.470 0.033 0.000 0.268 207 S C -1.258 173.250 174.600 -0.153 0.000 1.162 207 S CA -0.976 57.185 58.200 -0.064 0.000 0.817 207 S CB 1.833 64.645 63.200 -0.647 0.000 1.141 207 S HN 0.908 nan 8.310 nan 0.000 0.477 208 R N -0.347 119.929 120.500 -0.374 0.000 2.664 208 R HA 0.534 4.894 4.340 0.033 0.000 0.260 208 R C 0.019 176.004 176.300 -0.525 0.000 1.062 208 R CA -1.017 54.788 56.100 -0.491 0.000 0.902 208 R CB 0.769 30.658 30.300 -0.685 0.000 1.258 208 R HN 0.588 nan 8.270 nan 0.000 0.465 209 R N 0.558 120.621 120.500 -0.728 0.000 2.083 209 R HA -0.112 4.248 4.340 0.033 0.000 0.237 209 R C 0.063 176.117 176.300 -0.411 0.000 1.137 209 R CA 2.533 58.236 56.100 -0.662 0.000 0.951 209 R CB -0.311 29.359 30.300 -1.050 0.000 0.851 209 R HN 0.821 nan 8.270 nan 0.000 0.434 210 N N -3.070 115.425 118.700 -0.341 0.000 3.106 210 N HA 0.148 4.907 4.740 0.033 0.000 0.253 210 N C -2.695 172.741 175.510 -0.124 0.000 1.506 210 N CA -1.440 51.516 53.050 -0.157 0.000 0.876 210 N CB 0.966 39.419 38.487 -0.057 0.000 1.452 210 N HN -0.403 nan 8.380 nan 0.000 0.542 211 P HA -0.110 nan 4.420 nan 0.000 0.223 211 P C 0.673 177.918 177.300 -0.092 0.000 1.144 211 P CA 1.524 64.545 63.100 -0.132 0.000 0.783 211 P CB 0.022 31.668 31.700 -0.091 0.000 0.771 212 S N -3.378 112.304 115.700 -0.030 0.000 2.522 212 S HA -0.039 4.450 4.470 0.033 0.000 0.227 212 S C 0.438 174.954 174.600 -0.141 0.000 0.986 212 S CA 0.095 58.245 58.200 -0.083 0.000 0.929 212 S CB -0.916 62.221 63.200 -0.106 0.000 0.769 212 S HN 0.034 nan 8.310 nan 0.000 0.529 213 Y N 3.015 123.189 120.300 -0.209 0.000 2.334 213 Y HA 0.575 5.144 4.550 0.031 0.000 0.328 213 Y C -2.193 173.526 175.900 -0.301 0.000 1.130 213 Y CA -2.528 55.438 58.100 -0.222 0.000 1.163 213 Y CB 0.969 39.287 38.460 -0.237 0.000 1.207 213 Y HN 0.090 nan 8.280 nan 0.000 0.471 214 P HA 0.052 nan 4.420 nan 0.000 0.279 214 P C -1.220 175.983 177.300 -0.161 0.000 1.252 214 P CA -0.607 62.422 63.100 -0.118 0.000 0.811 214 P CB 0.953 32.634 31.700 -0.031 0.000 1.035 215 W N 1.288 122.541 121.300 -0.078 0.000 2.253 215 W HA 0.352 5.032 4.660 0.033 0.000 0.322 215 W C 0.207 176.608 176.519 -0.197 0.000 1.342 215 W CA 0.078 57.331 57.345 -0.154 0.000 1.218 215 W CB 0.081 29.417 29.460 -0.207 0.000 1.205 215 W HN 0.088 nan 8.180 nan 0.000 0.551 216 L N 2.394 123.630 121.223 0.023 0.000 2.388 216 L HA 0.512 4.872 4.340 0.033 0.000 0.264 216 L C -0.475 176.383 176.870 -0.019 0.000 0.998 216 L CA -1.186 53.647 54.840 -0.012 0.000 0.817 216 L CB 1.507 43.606 42.059 0.066 0.000 1.338 216 L HN 0.450 nan 8.230 nan 0.000 0.414 217 W N 0.756 122.173 121.300 0.195 0.000 2.183 217 W HA 0.248 4.939 4.660 0.052 0.000 0.348 217 W C 1.451 178.094 176.519 0.206 0.000 1.257 217 W CA -0.278 57.198 57.345 0.217 0.000 1.324 217 W CB 0.558 30.131 29.460 0.189 0.000 1.144 217 W HN 0.577 nan 8.180 nan 0.000 0.622 218 E N 0.599 121.120 120.200 0.535 0.000 2.114 218 E HA -0.310 4.060 4.350 0.033 0.000 0.199 218 E C 1.482 178.246 176.600 0.273 0.000 1.008 218 E CA 1.914 58.541 56.400 0.378 0.000 0.810 218 E CB -0.197 29.698 29.700 0.325 0.000 0.739 218 E HN 0.528 nan 8.360 nan 0.000 0.456 219 D N -0.920 119.641 120.400 0.268 0.000 2.378 219 D HA -0.037 4.623 4.640 0.033 0.000 0.227 219 D C 1.253 177.663 176.300 0.184 0.000 1.012 219 D CA 0.927 55.041 54.000 0.190 0.000 0.905 219 D CB -0.013 40.879 40.800 0.154 0.000 0.895 219 D HN 0.286 nan 8.370 nan 0.000 0.532 220 G N -0.259 108.674 108.800 0.221 0.000 2.176 220 G HA2 -0.282 3.698 3.960 0.033 0.000 0.253 220 G HA3 -0.282 3.698 3.960 0.033 0.000 0.253 220 G C 0.373 175.385 174.900 0.186 0.000 0.979 220 G CA 0.402 45.608 45.100 0.177 0.000 0.641 220 G HN 0.883 nan 8.290 nan 0.000 0.530 221 S N 1.213 117.065 115.700 0.254 0.000 2.601 221 S HA 0.738 5.227 4.470 0.033 0.000 0.271 221 S C -1.563 173.225 174.600 0.313 0.000 1.305 221 S CA -0.726 57.630 58.200 0.259 0.000 1.022 221 S CB 2.597 65.957 63.200 0.268 0.000 0.940 221 S HN 0.391 nan 8.310 nan 0.000 0.525 222 P HA 0.234 nan 4.420 nan 0.000 0.276 222 P C -0.688 176.727 177.300 0.191 0.000 1.261 222 P CA -0.781 62.408 63.100 0.149 0.000 0.800 222 P CB 0.454 32.210 31.700 0.093 0.000 1.066 223 L N 1.713 122.951 121.223 0.025 0.000 2.325 223 L HA 0.195 4.555 4.340 0.033 0.000 0.284 223 L C 0.321 177.196 176.870 0.009 0.000 1.089 223 L CA -0.071 54.767 54.840 -0.004 0.000 0.836 223 L CB -0.691 41.236 42.059 -0.220 0.000 1.184 223 L HN 0.228 nan 8.230 nan 0.000 0.444 224 M N 7.547 127.202 119.600 0.091 0.000 2.250 224 M HA 0.168 4.668 4.480 0.033 0.000 0.337 224 M C -1.959 174.264 176.300 -0.128 0.000 1.161 224 M CA -1.379 53.927 55.300 0.010 0.000 1.088 224 M CB -0.183 32.454 32.600 0.061 0.000 1.639 224 M HN 0.467 nan 8.290 nan 0.000 0.447 225 P HA 0.071 nan 4.420 nan 0.000 0.274 225 P C -0.362 176.664 177.300 -0.455 0.000 1.237 225 P CA 0.238 63.058 63.100 -0.466 0.000 0.793 225 P CB 0.396 31.695 31.700 -0.668 0.000 0.977 226 H N -1.308 117.717 119.070 -0.075 0.000 3.237 226 H HA -0.117 4.454 4.556 0.025 0.000 0.231 226 H C 0.988 176.284 175.328 -0.053 0.000 1.148 226 H CA 0.702 56.721 56.048 -0.049 0.000 1.155 226 H CB -2.150 27.601 29.762 -0.019 0.000 1.210 226 H HN 0.364 nan 8.280 nan 0.000 0.317 227 L N -0.748 120.418 121.223 -0.096 0.000 2.130 227 L HA 0.136 4.496 4.340 0.033 0.000 0.200 227 L C 0.801 177.682 176.870 0.018 0.000 1.075 227 L CA 1.390 56.184 54.840 -0.077 0.000 0.768 227 L CB 0.115 42.031 42.059 -0.239 0.000 0.933 227 L HN 0.147 nan 8.230 nan 0.000 0.451 228 F N -2.639 117.307 119.950 -0.007 0.000 2.744 228 F HA 0.475 5.020 4.527 0.030 0.000 0.311 228 F C -0.732 175.001 175.800 -0.111 0.000 1.144 228 F CA -1.647 56.319 58.000 -0.058 0.000 0.938 228 F CB 1.005 39.961 39.000 -0.074 0.000 1.292 228 F HN -0.268 nan 8.300 nan 0.000 0.444 229 R N 1.943 122.538 120.500 0.157 0.000 2.294 229 R HA 0.738 5.098 4.340 0.033 0.000 0.319 229 R C -1.539 174.766 176.300 0.008 0.000 0.984 229 R CA -0.756 55.365 56.100 0.035 0.000 0.861 229 R CB 1.603 31.899 30.300 -0.007 0.000 1.104 229 R HN 0.736 nan 8.270 nan 0.000 0.451 230 V N 5.909 125.778 119.914 -0.074 0.000 2.470 230 V HA 0.197 4.337 4.120 0.033 0.000 0.276 230 V C 0.704 176.693 176.094 -0.177 0.000 1.040 230 V CA 0.148 62.300 62.300 -0.247 0.000 1.008 230 V CB 0.833 32.305 31.823 -0.586 0.000 0.990 230 V HN 0.820 nan 8.190 nan 0.000 0.477 231 R N 2.448 122.784 120.500 -0.274 0.000 2.867 231 R HA 0.831 5.191 4.340 0.033 0.000 0.227 231 R C 0.863 177.178 176.300 0.026 0.000 1.372 231 R CA 0.226 56.238 56.100 -0.148 0.000 1.083 231 R CB 0.904 31.036 30.300 -0.279 0.000 1.596 231 R HN 0.997 nan 8.270 nan 0.000 0.522 232 G N -0.017 108.884 108.800 0.168 0.000 2.512 232 G HA2 -0.229 3.751 3.960 0.033 0.000 0.240 232 G HA3 -0.229 3.751 3.960 0.033 0.000 0.240 232 G C -0.558 174.459 174.900 0.194 0.000 1.246 232 G CA -0.259 44.983 45.100 0.236 0.000 0.919 232 G HN 0.773 nan 8.290 nan 0.000 0.577 233 A N 0.458 123.416 122.820 0.231 0.000 3.030 233 A HA 0.524 4.864 4.320 0.033 0.000 0.273 233 A C 1.683 179.425 177.584 0.263 0.000 1.841 233 A CA 1.293 53.480 52.037 0.250 0.000 1.479 233 A CB -0.867 18.346 19.000 0.355 0.000 1.048 233 A HN 2.268 nan 8.150 nan 0.000 0.612 234 V N -0.486 119.554 119.914 0.209 0.000 3.647 234 V HA 0.031 4.171 4.120 0.033 0.000 0.279 234 V C 1.468 177.627 176.094 0.110 0.000 1.314 234 V CA 1.387 63.826 62.300 0.231 0.000 1.125 234 V CB -0.338 31.645 31.823 0.267 0.000 0.907 234 V HN 0.800 nan 8.190 nan 0.000 0.434 235 S N -0.150 115.585 115.700 0.059 0.000 2.502 235 S HA 0.164 4.654 4.470 0.033 0.000 0.215 235 S C 1.023 175.581 174.600 -0.071 0.000 1.009 235 S CA -0.339 57.861 58.200 -0.001 0.000 0.908 235 S CB -0.230 62.976 63.200 0.009 0.000 0.801 235 S HN 0.762 nan 8.310 nan 0.000 0.505 236 Q N 1.140 120.865 119.800 -0.126 0.000 2.249 236 Q HA 0.497 4.857 4.340 0.033 0.000 0.226 236 Q C -0.965 174.770 176.000 -0.442 0.000 0.983 236 Q CA -0.185 55.431 55.803 -0.311 0.000 0.930 236 Q CB -0.067 28.393 28.738 -0.463 0.000 1.193 236 Q HN 0.053 nan 8.270 nan 0.000 0.508 237 T N 1.540 115.793 114.554 -0.503 0.000 2.809 237 T HA 0.516 4.885 4.350 0.033 0.000 0.284 237 T C -1.085 173.349 174.700 -0.444 0.000 0.992 237 T CA -0.354 61.517 62.100 -0.381 0.000 0.957 237 T CB 0.147 68.901 68.868 -0.190 0.000 0.942 237 T HN 0.349 nan 8.240 nan 0.000 0.439 238 Y N 2.435 122.712 120.300 -0.038 0.000 2.487 238 Y HA 0.343 4.912 4.550 0.032 0.000 0.337 238 Y C -1.493 174.380 175.900 -0.046 0.000 1.076 238 Y CA -2.569 55.515 58.100 -0.027 0.000 1.115 238 Y CB 0.983 39.436 38.460 -0.012 0.000 1.235 238 Y HN 0.444 nan 8.280 nan 0.000 0.468 239 P HA -0.161 nan 4.420 nan 0.000 0.216 239 P C 0.641 177.955 177.300 0.024 0.000 1.153 239 P CA 1.686 64.819 63.100 0.054 0.000 0.858 239 P CB 0.259 31.993 31.700 0.055 0.000 0.789 240 S N -1.488 114.232 115.700 0.034 0.000 2.572 240 S HA 0.470 4.960 4.470 0.033 0.000 0.228 240 S C 0.752 175.313 174.600 -0.064 0.000 0.963 240 S CA 0.283 58.473 58.200 -0.016 0.000 0.939 240 S CB -0.225 62.971 63.200 -0.008 0.000 0.804 240 S HN 0.451 nan 8.310 nan 0.000 0.480 241 G N 1.074 109.855 108.800 -0.032 0.000 2.757 241 G HA2 -0.156 3.824 3.960 0.033 0.000 0.638 241 G HA3 -0.156 3.824 3.960 0.033 0.000 0.638 241 G C -0.588 174.307 174.900 -0.008 0.000 1.344 241 G CA -0.791 44.252 45.100 -0.095 0.000 0.855 241 G HN 0.240 nan 8.290 nan 0.000 0.537 242 T N 0.002 114.521 114.554 -0.057 0.000 2.824 242 T HA 0.618 4.988 4.350 0.033 0.000 0.280 242 T C -0.100 174.584 174.700 -0.027 0.000 0.995 242 T CA -0.008 62.141 62.100 0.082 0.000 1.009 242 T CB 1.429 70.385 68.868 0.145 0.000 0.955 242 T HN 0.909 nan 8.240 nan 0.000 0.452 243 c N 2.234 120.858 118.600 0.041 0.000 2.707 243 c HA 0.908 5.498 4.570 0.033 0.000 0.313 243 c C 0.431 174.742 174.090 0.368 0.000 1.209 243 c CA -0.867 55.394 56.329 -0.114 0.000 1.635 243 c CB 1.142 43.134 42.510 -0.863 0.000 2.206 243 c HN 1.044 nan 8.230 nan 0.000 0.485 244 A N 1.508 124.524 122.820 0.326 0.000 2.312 244 A HA 0.882 5.221 4.320 0.033 0.000 0.326 244 A C -1.101 176.839 177.584 0.593 0.000 1.172 244 A CA -0.286 51.913 52.037 0.270 0.000 0.821 244 A CB 0.534 19.465 19.000 -0.114 0.000 1.166 244 A HN 1.109 nan 8.150 nan 0.000 0.493 245 Y N 0.219 120.719 120.300 0.335 0.000 2.553 245 Y HA 0.749 5.319 4.550 0.033 0.000 0.347 245 Y C -0.959 175.016 175.900 0.124 0.000 1.019 245 Y CA -1.603 56.655 58.100 0.262 0.000 1.032 245 Y CB 1.175 39.625 38.460 -0.015 0.000 1.284 245 Y HN 0.678 nan 8.280 nan 0.000 0.466 246 I N 2.974 123.722 120.570 0.298 0.000 2.412 246 I HA 0.526 4.716 4.170 0.033 0.000 0.296 246 I C -1.193 175.121 176.117 0.329 0.000 0.987 246 I CA -0.615 60.772 61.300 0.145 0.000 1.180 246 I CB 1.558 39.564 38.000 0.010 0.000 1.340 246 I HN 0.931 nan 8.210 nan 0.000 0.455 247 Q N 6.582 126.553 119.800 0.286 0.000 2.327 247 Q HA 0.353 4.713 4.340 0.033 0.000 0.265 247 Q C -0.950 175.160 176.000 0.182 0.000 0.993 247 Q CA -0.732 55.222 55.803 0.253 0.000 0.885 247 Q CB 1.348 30.256 28.738 0.283 0.000 1.379 247 Q HN 0.708 nan 8.270 nan 0.000 0.408 248 R N 2.112 122.662 120.500 0.084 0.000 3.251 248 R HA -0.236 4.124 4.340 0.033 0.000 0.249 248 R C 0.603 176.934 176.300 0.051 0.000 0.949 248 R CA 1.256 57.385 56.100 0.047 0.000 0.645 248 R CB -2.214 28.116 30.300 0.051 0.000 1.065 248 R HN 1.267 nan 8.270 nan 0.000 0.452 249 G N -2.318 106.485 108.800 0.006 0.000 2.189 249 G HA2 -0.291 3.689 3.960 0.033 0.000 0.267 249 G HA3 -0.291 3.689 3.960 0.033 0.000 0.267 249 G C 0.209 175.081 174.900 -0.047 0.000 0.975 249 G CA 0.716 45.800 45.100 -0.026 0.000 0.644 249 G HN 1.139 nan 8.290 nan 0.000 0.537 250 A N -1.268 121.537 122.820 -0.025 0.000 2.479 250 A HA 0.878 5.218 4.320 0.033 0.000 0.296 250 A C -0.482 176.885 177.584 -0.360 0.000 1.121 250 A CA -0.092 51.811 52.037 -0.223 0.000 0.743 250 A CB 2.062 20.870 19.000 -0.320 0.000 1.323 250 A HN 1.182 nan 8.150 nan 0.000 0.415 251 V N 1.193 120.717 119.914 -0.650 0.000 2.435 251 V HA 0.530 4.669 4.120 0.033 0.000 0.290 251 V C -1.191 174.400 176.094 -0.838 0.000 1.030 251 V CA -0.178 61.715 62.300 -0.678 0.000 0.881 251 V CB 0.554 31.807 31.823 -0.949 0.000 0.983 251 V HN 0.729 nan 8.190 nan 0.000 0.445 252 Y N 1.859 121.763 120.300 -0.660 0.000 2.536 252 Y HA 0.772 5.342 4.550 0.035 0.000 0.347 252 Y C 0.399 175.989 175.900 -0.516 0.000 1.000 252 Y CA -0.847 56.886 58.100 -0.612 0.000 1.051 252 Y CB 1.890 39.915 38.460 -0.725 0.000 1.259 252 Y HN 0.708 nan 8.280 nan 0.000 0.468 253 A N 1.508 124.321 122.820 -0.011 0.000 2.293 253 A HA 0.776 5.116 4.320 0.033 0.000 0.302 253 A C -0.725 177.061 177.584 0.336 0.000 1.119 253 A CA -0.268 51.897 52.037 0.212 0.000 0.823 253 A CB 1.174 20.416 19.000 0.402 0.000 1.097 253 A HN 0.729 nan 8.150 nan 0.000 0.491 254 E N 0.643 121.108 120.200 0.442 0.000 2.388 254 E HA 0.203 4.572 4.350 0.033 0.000 0.280 254 E C -1.077 175.645 176.600 0.203 0.000 1.019 254 E CA -0.629 55.999 56.400 0.381 0.000 0.806 254 E CB 0.877 30.898 29.700 0.535 0.000 1.246 254 E HN 0.574 nan 8.360 nan 0.000 0.443 255 N N 2.307 120.851 118.700 -0.261 0.000 2.365 255 N HA -0.063 4.696 4.740 0.033 0.000 0.265 255 N C 0.542 176.009 175.510 -0.071 0.000 1.288 255 N CA 0.343 53.019 53.050 -0.624 0.000 0.869 255 N CB 0.211 38.148 38.487 -0.915 0.000 1.071 255 N HN 0.601 nan 8.380 nan 0.000 0.480 256 c N 3.275 121.821 118.600 -0.091 0.000 2.422 256 c HA -0.118 4.472 4.570 0.033 0.000 0.286 256 c C 2.301 176.399 174.090 0.014 0.000 1.412 256 c CA 0.209 56.459 56.329 -0.133 0.000 1.786 256 c CB -1.509 40.843 42.510 -0.264 0.000 1.835 256 c HN 0.883 nan 8.230 nan 0.000 0.533 257 I N -1.616 118.965 120.570 0.018 0.000 3.251 257 I HA 0.157 4.347 4.170 0.033 0.000 0.277 257 I C 0.744 176.922 176.117 0.101 0.000 1.268 257 I CA 0.869 62.202 61.300 0.054 0.000 1.449 257 I CB -0.682 37.328 38.000 0.016 0.000 1.083 257 I HN 0.096 nan 8.210 nan 0.000 0.464 258 L N 1.543 122.853 121.223 0.145 0.000 2.456 258 L HA 0.613 4.973 4.340 0.033 0.000 0.257 258 L C 0.752 177.771 176.870 0.248 0.000 1.162 258 L CA -0.626 54.288 54.840 0.122 0.000 0.808 258 L CB 0.631 42.715 42.059 0.042 0.000 1.136 258 L HN 0.253 nan 8.230 nan 0.000 0.466 259 A N 1.339 124.183 122.820 0.041 0.000 2.279 259 A HA 0.869 5.209 4.320 0.033 0.000 0.303 259 A C -0.362 177.035 177.584 -0.311 0.000 1.108 259 A CA 0.066 52.090 52.037 -0.022 0.000 0.830 259 A CB 1.195 20.085 19.000 -0.184 0.000 1.106 259 A HN 0.856 nan 8.150 nan 0.000 0.493 260 A N 0.028 122.605 122.820 -0.405 0.000 2.583 260 A HA 0.626 4.966 4.320 0.033 0.000 0.292 260 A C -0.910 176.353 177.584 -0.535 0.000 1.045 260 A CA -0.687 50.895 52.037 -0.757 0.000 0.672 260 A CB 0.050 18.134 19.000 -1.527 0.000 1.283 260 A HN 0.687 nan 8.150 nan 0.000 0.419 261 F N 1.260 120.878 119.950 -0.552 0.000 2.299 261 F HA 0.636 5.182 4.527 0.032 0.000 0.293 261 F C 1.485 177.257 175.800 -0.046 0.000 1.252 261 F CA 1.235 59.048 58.000 -0.310 0.000 1.160 261 F CB 1.057 39.735 39.000 -0.536 0.000 1.405 261 F HN 0.845 nan 8.300 nan 0.000 0.517 262 S N -0.797 115.179 115.700 0.460 0.000 2.625 262 S HA 0.729 5.218 4.470 0.033 0.000 0.271 262 S C -1.294 173.619 174.600 0.522 0.000 1.161 262 S CA -0.993 57.517 58.200 0.516 0.000 0.820 262 S CB 1.588 65.044 63.200 0.426 0.000 1.137 262 S HN 0.395 nan 8.310 nan 0.000 0.470 263 I N 0.901 121.715 120.570 0.405 0.000 2.418 263 I HA 0.454 4.643 4.170 0.033 0.000 0.287 263 I C -0.732 175.552 176.117 0.280 0.000 1.008 263 I CA -0.553 60.943 61.300 0.326 0.000 1.104 263 I CB 1.518 39.668 38.000 0.249 0.000 1.264 263 I HN 0.676 nan 8.210 nan 0.000 0.438 264 c N 4.684 123.410 118.600 0.210 0.000 2.365 264 c HA 0.704 5.294 4.570 0.033 0.000 0.349 264 c C -0.092 174.127 174.090 0.215 0.000 1.191 264 c CA -0.432 56.001 56.329 0.174 0.000 2.114 264 c CB 1.253 43.829 42.510 0.109 0.000 2.367 264 c HN 0.827 nan 8.230 nan 0.000 0.530 265 Q N 1.637 121.553 119.800 0.194 0.000 2.418 265 Q HA 0.803 5.162 4.340 0.033 0.000 0.282 265 Q C -1.716 174.324 176.000 0.067 0.000 1.044 265 Q CA -0.793 55.040 55.803 0.050 0.000 0.813 265 Q CB 2.025 30.642 28.738 -0.201 0.000 1.428 265 Q HN 0.856 nan 8.270 nan 0.000 0.402 266 K N 0.289 120.670 120.400 -0.032 0.000 2.575 266 K HA 0.409 4.749 4.320 0.033 0.000 0.279 266 K C -1.493 175.031 176.600 -0.127 0.000 0.969 266 K CA -1.173 55.073 56.287 -0.069 0.000 0.868 266 K CB 2.030 34.475 32.500 -0.090 0.000 1.457 266 K HN 0.553 nan 8.250 nan 0.000 0.426 267 K N 1.088 121.428 120.400 -0.099 0.000 2.489 267 K HA 0.178 4.518 4.320 0.033 0.000 0.278 267 K C -0.326 176.202 176.600 -0.120 0.000 1.000 267 K CA 0.107 56.343 56.287 -0.084 0.000 1.012 267 K CB 0.601 33.064 32.500 -0.062 0.000 0.903 267 K HN 0.677 nan 8.250 nan 0.000 0.485 268 A N 3.712 126.481 122.820 -0.085 0.000 2.322 268 A HA 0.109 4.449 4.320 0.033 0.000 0.269 268 A C -0.224 177.258 177.584 -0.170 0.000 1.094 268 A CA -0.499 51.447 52.037 -0.152 0.000 0.807 268 A CB 0.216 19.155 19.000 -0.102 0.000 1.047 268 A HN 0.978 nan 8.150 nan 0.000 0.487 269 N N 1.600 120.156 118.700 -0.239 0.000 2.482 269 N HA 0.441 5.201 4.740 0.033 0.000 0.242 269 N C -0.640 174.744 175.510 -0.210 0.000 1.100 269 N CA -0.251 52.680 53.050 -0.198 0.000 0.946 269 N CB -0.061 38.305 38.487 -0.202 0.000 1.227 269 N HN 0.566 nan 8.380 nan 0.000 0.508 270 L N 0.000 121.141 121.223 -0.137 0.000 2.949 270 L HA 0.000 4.360 4.340 0.033 0.000 0.249 270 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 270 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502