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 2f42_1_A DATA FIRST_RESID 127 DATA SEQUENCE AKKKRWNSIE EKRISQENEL HAYLSKLILA EKERELDDXX XXXXXXXXXX DATA SEQUENCE XXXXXXSKHD KYLMDMDELF SQVDEKRKKR EIPDYLCGKI SFELMREPCI DATA SEQUENCE TPSGITYDRK DIEEHLQRVG HFDPVTRSPL TQDQLIPNLA MKEVIDAFIQ DATA SEQUENCE ENGWVE 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 127 A HA 0.000 nan 4.320 nan 0.000 0.244 127 A C 0.000 177.600 177.584 0.027 0.000 1.274 127 A CA 0.000 52.047 52.037 0.017 0.000 0.836 127 A CB 0.000 19.007 19.000 0.012 0.000 0.831 128 K N 1.190 121.606 120.400 0.027 0.000 2.522 128 K HA 0.166 4.487 4.320 0.000 0.000 0.194 128 K C 0.153 176.780 176.600 0.046 0.000 1.026 128 K CA 0.250 56.556 56.287 0.033 0.000 1.119 128 K CB -0.470 32.046 32.500 0.027 0.000 0.856 128 K HN 0.473 nan 8.250 nan 0.000 0.513 129 K N 1.142 121.572 120.400 0.050 0.000 2.836 129 K HA -0.034 4.287 4.320 0.000 0.000 0.236 129 K C 0.969 177.638 176.600 0.115 0.000 1.015 129 K CA 0.196 56.526 56.287 0.073 0.000 1.194 129 K CB 0.007 32.537 32.500 0.050 0.000 1.002 129 K HN 0.169 nan 8.250 nan 0.000 0.479 130 K N 0.438 120.898 120.400 0.099 0.000 2.551 130 K HA -0.091 4.229 4.320 0.000 0.000 0.192 130 K C 1.418 178.094 176.600 0.127 0.000 1.027 130 K CA 0.365 56.723 56.287 0.118 0.000 1.059 130 K CB 0.020 32.568 32.500 0.081 0.000 0.831 130 K HN 0.185 nan 8.250 nan 0.000 0.508 131 R N -0.455 120.120 120.500 0.125 0.000 2.189 131 R HA -0.079 4.261 4.340 0.000 0.000 0.218 131 R C 1.501 177.869 176.300 0.114 0.000 1.074 131 R CA 0.736 56.892 56.100 0.095 0.000 0.991 131 R CB -0.661 29.685 30.300 0.076 0.000 0.883 131 R HN 0.341 nan 8.270 nan 0.000 0.457 132 W N 2.468 123.786 121.300 0.030 0.000 2.363 132 W HA -0.017 4.644 4.660 0.000 0.000 0.296 132 W C 1.417 177.965 176.519 0.048 0.000 1.212 132 W CA 1.400 58.772 57.345 0.044 0.000 1.260 132 W CB 0.002 29.500 29.460 0.063 0.000 1.131 132 W HN 0.101 nan 8.180 nan 0.000 0.530 133 N N -0.561 118.277 118.700 0.231 0.000 2.270 133 N HA -0.114 4.626 4.740 0.000 0.000 0.181 133 N C 1.729 177.228 175.510 -0.019 0.000 1.016 133 N CA 1.603 54.724 53.050 0.118 0.000 0.870 133 N CB -0.620 37.962 38.487 0.159 0.000 0.979 133 N HN 0.073 nan 8.380 nan 0.000 0.431 134 S N 1.291 116.982 115.700 -0.015 0.000 2.371 134 S HA -0.041 4.429 4.470 0.000 0.000 0.224 134 S C 2.119 176.662 174.600 -0.096 0.000 1.029 134 S CA 0.612 58.788 58.200 -0.039 0.000 0.978 134 S CB -0.079 63.114 63.200 -0.012 0.000 0.833 134 S HN 0.436 nan 8.310 nan 0.000 0.466 135 I N 1.135 121.611 120.570 -0.156 0.000 2.252 135 I HA -0.005 4.165 4.170 0.000 0.000 0.245 135 I C 1.976 177.932 176.117 -0.269 0.000 1.102 135 I CA 1.631 62.807 61.300 -0.207 0.000 1.385 135 I CB -0.519 37.330 38.000 -0.253 0.000 1.064 135 I HN 0.130 nan 8.210 nan 0.000 0.414 136 E N 0.427 120.384 120.200 -0.406 0.000 2.358 136 E HA -0.193 4.157 4.350 0.000 0.000 0.195 136 E C 1.956 178.440 176.600 -0.195 0.000 1.010 136 E CA 0.427 56.595 56.400 -0.387 0.000 0.856 136 E CB 0.068 29.390 29.700 -0.630 0.000 0.795 136 E HN 0.643 nan 8.360 nan 0.000 0.504 137 E N 0.333 120.448 120.200 -0.141 0.000 2.072 137 E HA -0.133 4.217 4.350 0.000 0.000 0.190 137 E C 1.779 178.342 176.600 -0.061 0.000 0.982 137 E CA 0.901 57.257 56.400 -0.073 0.000 0.803 137 E CB 0.234 29.906 29.700 -0.048 0.000 0.755 137 E HN -0.052 nan 8.360 nan 0.000 0.453 138 K N 0.353 120.710 120.400 -0.071 0.000 2.148 138 K HA -0.061 4.259 4.320 0.000 0.000 0.204 138 K C 2.110 178.681 176.600 -0.048 0.000 1.050 138 K CA 0.859 57.115 56.287 -0.052 0.000 0.942 138 K CB -0.063 32.404 32.500 -0.055 0.000 0.724 138 K HN 0.120 nan 8.250 nan 0.000 0.446 139 R N 0.359 120.817 120.500 -0.071 0.000 2.064 139 R HA 0.029 4.369 4.340 0.000 0.000 0.228 139 R C 2.489 178.777 176.300 -0.020 0.000 1.144 139 R CA 1.120 57.188 56.100 -0.053 0.000 0.932 139 R CB -0.559 29.689 30.300 -0.088 0.000 0.833 139 R HN 0.119 nan 8.270 nan 0.000 0.429 140 I N 0.708 121.259 120.570 -0.032 0.000 2.236 140 I HA -0.353 3.817 4.170 0.000 0.000 0.249 140 I C 2.687 178.813 176.117 0.015 0.000 1.102 140 I CA 1.353 62.651 61.300 -0.003 0.000 1.365 140 I CB -0.366 37.623 38.000 -0.018 0.000 1.051 140 I HN 0.226 nan 8.210 nan 0.000 0.420 141 S N -0.000 115.700 115.700 0.001 0.000 2.368 141 S HA -0.199 4.271 4.470 0.000 0.000 0.225 141 S C 2.022 176.636 174.600 0.023 0.000 1.030 141 S CA 1.282 59.486 58.200 0.007 0.000 0.999 141 S CB -0.026 63.170 63.200 -0.005 0.000 0.844 141 S HN 0.383 nan 8.310 nan 0.000 0.459 142 Q N 1.012 120.828 119.800 0.026 0.000 2.123 142 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 142 Q C 2.057 178.114 176.000 0.095 0.000 0.966 142 Q CA 1.237 57.065 55.803 0.042 0.000 0.845 142 Q CB -0.588 28.167 28.738 0.028 0.000 0.907 142 Q HN 0.715 nan 8.270 nan 0.000 0.439 143 E N 0.712 120.990 120.200 0.130 0.000 2.110 143 E HA -0.141 4.209 4.350 0.000 0.000 0.193 143 E C 1.741 178.467 176.600 0.210 0.000 0.988 143 E CA 0.886 57.451 56.400 0.275 0.000 0.804 143 E CB -0.190 29.676 29.700 0.277 0.000 0.745 143 E HN 0.498 nan 8.360 nan 0.000 0.458 144 N N 0.606 119.368 118.700 0.103 0.000 2.142 144 N HA -0.192 4.548 4.740 0.000 0.000 0.186 144 N C 1.936 177.473 175.510 0.045 0.000 1.023 144 N CA 0.850 53.931 53.050 0.051 0.000 0.852 144 N CB -0.026 38.481 38.487 0.033 0.000 0.998 144 N HN 0.028 nan 8.380 nan 0.000 0.424 145 E N 1.546 121.773 120.200 0.045 0.000 2.077 145 E HA -0.140 4.210 4.350 0.000 0.000 0.193 145 E C 1.824 178.455 176.600 0.051 0.000 0.989 145 E CA 0.744 57.165 56.400 0.035 0.000 0.800 145 E CB -0.294 29.417 29.700 0.018 0.000 0.746 145 E HN 0.210 nan 8.360 nan 0.000 0.452 146 L N 0.725 121.995 121.223 0.078 0.000 2.056 146 L HA -0.140 4.200 4.340 0.000 0.000 0.207 146 L C 2.463 179.335 176.870 0.004 0.000 1.078 146 L CA 2.230 57.149 54.840 0.131 0.000 0.749 146 L CB -0.900 41.310 42.059 0.251 0.000 0.901 146 L HN 0.411 nan 8.230 nan 0.000 0.433 147 H N -0.497 118.350 119.070 -0.372 0.000 2.353 147 H HA -0.119 4.437 4.556 0.000 0.000 0.300 147 H C 1.845 176.976 175.328 -0.328 0.000 1.090 147 H CA 1.556 57.141 56.048 -0.772 0.000 1.327 147 H CB 0.288 29.387 29.762 -1.105 0.000 1.383 147 H HN 0.463 nan 8.280 nan 0.000 0.508 148 A N 0.749 123.418 122.820 -0.251 0.000 1.855 148 A HA -0.214 4.106 4.320 0.000 0.000 0.215 148 A C 2.391 179.882 177.584 -0.155 0.000 1.191 148 A CA 1.363 53.278 52.037 -0.203 0.000 0.613 148 A CB -1.466 17.510 19.000 -0.040 0.000 0.829 148 A HN 0.627 nan 8.150 nan 0.000 0.442 149 Y N 0.833 121.040 120.300 -0.155 0.000 2.069 149 Y HA -0.272 4.279 4.550 0.000 0.000 0.278 149 Y C 1.968 177.793 175.900 -0.124 0.000 1.175 149 Y CA 2.141 60.177 58.100 -0.107 0.000 1.134 149 Y CB -0.475 37.948 38.460 -0.062 0.000 0.965 149 Y HN 0.220 nan 8.280 nan 0.000 0.498 150 L N -0.100 120.993 121.223 -0.217 0.000 2.046 150 L HA -0.237 4.103 4.340 0.000 0.000 0.208 150 L C 2.736 179.421 176.870 -0.308 0.000 1.077 150 L CA 1.756 56.426 54.840 -0.284 0.000 0.747 150 L CB -0.956 41.048 42.059 -0.091 0.000 0.896 150 L HN 0.432 nan 8.230 nan 0.000 0.432 151 S N -0.732 114.751 115.700 -0.360 0.000 2.423 151 S HA -0.157 4.313 4.470 0.000 0.000 0.231 151 S C 1.871 176.336 174.600 -0.225 0.000 1.014 151 S CA 0.690 58.715 58.200 -0.293 0.000 0.965 151 S CB -0.167 62.808 63.200 -0.375 0.000 0.785 151 S HN 0.379 nan 8.310 nan 0.000 0.495 152 K N 1.155 121.405 120.400 -0.251 0.000 2.007 152 K HA 0.139 4.459 4.320 0.000 0.000 0.206 152 K C 2.151 178.612 176.600 -0.232 0.000 1.047 152 K CA 1.348 57.510 56.287 -0.208 0.000 0.937 152 K CB -0.546 31.844 32.500 -0.184 0.000 0.718 152 K HN 0.326 nan 8.250 nan 0.000 0.438 153 L N 1.165 122.181 121.223 -0.346 0.000 2.021 153 L HA -0.272 4.068 4.340 0.000 0.000 0.215 153 L C 2.444 179.196 176.870 -0.197 0.000 1.074 153 L CA 1.410 56.071 54.840 -0.298 0.000 0.760 153 L CB -0.717 41.107 42.059 -0.393 0.000 0.889 153 L HN 0.219 nan 8.230 nan 0.000 0.433 154 I N -0.245 120.222 120.570 -0.172 0.000 2.052 154 I HA -0.369 3.801 4.170 0.000 0.000 0.235 154 I C 2.572 178.611 176.117 -0.131 0.000 1.046 154 I CA 1.603 62.843 61.300 -0.100 0.000 1.308 154 I CB -0.478 37.497 38.000 -0.041 0.000 1.031 154 I HN 0.208 nan 8.210 nan 0.000 0.395 155 L N 0.625 121.776 121.223 -0.120 0.000 2.021 155 L HA -0.304 4.036 4.340 0.000 0.000 0.215 155 L C 2.873 179.652 176.870 -0.153 0.000 1.074 155 L CA 1.659 56.426 54.840 -0.122 0.000 0.760 155 L CB -0.863 41.140 42.059 -0.094 0.000 0.889 155 L HN 0.355 nan 8.230 nan 0.000 0.433 156 A N -0.287 122.446 122.820 -0.145 0.000 1.908 156 A HA -0.280 4.040 4.320 0.000 0.000 0.218 156 A C 2.173 179.657 177.584 -0.167 0.000 1.181 156 A CA 2.068 54.025 52.037 -0.134 0.000 0.627 156 A CB -0.487 18.442 19.000 -0.119 0.000 0.818 156 A HN 0.422 nan 8.150 nan 0.000 0.445 157 E N 0.186 120.261 120.200 -0.209 0.000 2.072 157 E HA -0.184 4.166 4.350 0.000 0.000 0.191 157 E C 1.990 178.309 176.600 -0.468 0.000 0.985 157 E CA 1.736 57.978 56.400 -0.263 0.000 0.801 157 E CB -0.250 29.326 29.700 -0.208 0.000 0.750 157 E HN 0.622 nan 8.360 nan 0.000 0.452 158 K N 0.196 120.230 120.400 -0.610 0.000 2.147 158 K HA -0.240 4.080 4.320 0.000 0.000 0.205 158 K C 2.066 178.505 176.600 -0.268 0.000 1.049 158 K CA 1.632 57.559 56.287 -0.601 0.000 0.936 158 K CB -0.104 32.192 32.500 -0.341 0.000 0.722 158 K HN 0.091 nan 8.250 nan 0.000 0.446 159 E N 0.724 120.808 120.200 -0.194 0.000 2.017 159 E HA -0.166 4.185 4.350 0.000 0.000 0.193 159 E C 2.010 178.550 176.600 -0.100 0.000 0.997 159 E CA 1.487 57.818 56.400 -0.116 0.000 0.804 159 E CB 0.062 29.705 29.700 -0.095 0.000 0.757 159 E HN 0.228 nan 8.360 nan 0.000 0.448 160 R N 0.249 120.684 120.500 -0.109 0.000 2.117 160 R HA -0.188 4.153 4.340 0.000 0.000 0.243 160 R C 2.499 178.763 176.300 -0.060 0.000 1.143 160 R CA 1.606 57.661 56.100 -0.076 0.000 0.968 160 R CB -0.289 29.967 30.300 -0.072 0.000 0.863 160 R HN 0.392 nan 8.270 nan 0.000 0.444 161 E N 1.029 121.179 120.200 -0.083 0.000 2.028 161 E HA -0.136 4.214 4.350 0.000 0.000 0.191 161 E C 1.183 177.775 176.600 -0.013 0.000 0.988 161 E CA 0.808 57.194 56.400 -0.023 0.000 0.799 161 E CB 0.045 29.759 29.700 0.024 0.000 0.755 161 E HN 0.258 nan 8.360 nan 0.000 0.447 162 L N 1.300 122.504 121.223 -0.032 0.000 2.747 162 L HA 0.002 4.343 4.340 0.000 0.000 0.248 162 L C 0.449 177.307 176.870 -0.020 0.000 1.191 162 L CA 0.116 54.947 54.840 -0.016 0.000 1.003 162 L CB -0.051 41.996 42.059 -0.020 0.000 1.235 162 L HN 0.080 nan 8.230 nan 0.000 0.426 163 D N -1.472 118.915 120.400 -0.021 0.000 2.500 163 D HA 0.075 4.715 4.640 0.000 0.000 0.217 163 D C 0.221 176.514 176.300 -0.012 0.000 1.159 163 D CA 0.159 54.148 54.000 -0.020 0.000 0.828 163 D CB 0.764 41.547 40.800 -0.027 0.000 1.039 163 D HN 0.142 nan 8.370 nan 0.000 0.512 184 K N 1.370 121.816 120.400 0.076 0.000 2.211 184 K HA -0.068 4.252 4.320 0.000 0.000 0.203 184 K C 1.258 177.951 176.600 0.154 0.000 1.050 184 K CA 1.971 58.289 56.287 0.052 0.000 0.945 184 K CB -0.552 31.964 32.500 0.028 0.000 0.732 184 K HN 0.684 nan 8.250 nan 0.000 0.451 185 H N 1.349 120.546 119.070 0.211 0.000 2.352 185 H HA -0.083 4.473 4.556 0.000 0.000 0.299 185 H C 1.270 176.706 175.328 0.181 0.000 1.097 185 H CA 2.007 58.187 56.048 0.219 0.000 1.311 185 H CB -0.257 29.545 29.762 0.067 0.000 1.377 185 H HN 0.383 nan 8.280 nan 0.000 0.504 186 D N 0.076 120.609 120.400 0.222 0.000 2.228 186 D HA -0.136 4.504 4.640 0.000 0.000 0.203 186 D C 1.960 178.316 176.300 0.093 0.000 0.988 186 D CA 0.886 54.962 54.000 0.128 0.000 0.864 186 D CB 0.095 40.944 40.800 0.083 0.000 0.928 186 D HN 0.115 nan 8.370 nan 0.000 0.469 187 K N -0.499 119.941 120.400 0.067 0.000 2.137 187 K HA -0.034 4.286 4.320 0.000 0.000 0.202 187 K C 1.683 178.253 176.600 -0.051 0.000 1.052 187 K CA 0.639 56.905 56.287 -0.035 0.000 0.961 187 K CB -0.246 32.173 32.500 -0.135 0.000 0.741 187 K HN 0.305 nan 8.250 nan 0.000 0.452 188 Y N 0.428 120.739 120.300 0.019 0.000 2.352 188 Y HA -0.185 4.365 4.550 0.000 0.000 0.292 188 Y C 2.075 178.003 175.900 0.046 0.000 1.136 188 Y CA 0.617 58.733 58.100 0.026 0.000 1.227 188 Y CB -0.052 38.419 38.460 0.018 0.000 0.991 188 Y HN -0.025 nan 8.280 nan 0.000 0.545 189 L N -0.617 120.721 121.223 0.191 0.000 2.072 189 L HA -0.170 4.170 4.340 0.000 0.000 0.205 189 L C 2.129 179.065 176.870 0.111 0.000 1.079 189 L CA 1.597 56.512 54.840 0.126 0.000 0.752 189 L CB -0.584 41.531 42.059 0.092 0.000 0.906 189 L HN 0.199 nan 8.230 nan 0.000 0.436 190 M N -0.773 118.877 119.600 0.084 0.000 2.065 190 M HA -0.243 4.237 4.480 0.000 0.000 0.259 190 M C 1.806 178.153 176.300 0.078 0.000 1.071 190 M CA 2.073 57.413 55.300 0.067 0.000 1.109 190 M CB -0.601 32.019 32.600 0.034 0.000 1.313 190 M HN 0.185 nan 8.290 nan 0.000 0.408 191 D N -0.021 120.414 120.400 0.058 0.000 2.144 191 D HA -0.182 4.458 4.640 0.000 0.000 0.199 191 D C 1.826 178.203 176.300 0.128 0.000 0.984 191 D CA 1.116 55.152 54.000 0.060 0.000 0.834 191 D CB -0.363 40.444 40.800 0.011 0.000 0.955 191 D HN 0.260 nan 8.370 nan 0.000 0.465 192 M N 0.917 120.620 119.600 0.173 0.000 2.117 192 M HA -0.140 4.340 4.480 0.000 0.000 0.262 192 M C 0.908 177.429 176.300 0.369 0.000 1.065 192 M CA 1.534 56.994 55.300 0.265 0.000 1.114 192 M CB -0.287 32.445 32.600 0.220 0.000 1.361 192 M HN -0.110 nan 8.290 nan 0.000 0.408 193 D N 0.003 120.570 120.400 0.279 0.000 2.084 193 D HA -0.181 4.459 4.640 0.000 0.000 0.196 193 D C 1.822 178.244 176.300 0.204 0.000 0.985 193 D CA 1.326 55.498 54.000 0.286 0.000 0.826 193 D CB -0.374 40.546 40.800 0.200 0.000 0.978 193 D HN 0.366 nan 8.370 nan 0.000 0.456 194 E N 1.118 121.403 120.200 0.141 0.000 2.130 194 E HA -0.156 4.194 4.350 0.000 0.000 0.196 194 E C 2.175 178.831 176.600 0.093 0.000 0.998 194 E CA 0.532 56.985 56.400 0.089 0.000 0.806 194 E CB -0.510 29.225 29.700 0.060 0.000 0.738 194 E HN 0.254 nan 8.360 nan 0.000 0.459 195 L N -0.895 120.407 121.223 0.132 0.000 2.017 195 L HA -0.175 4.165 4.340 0.000 0.000 0.208 195 L C 1.930 178.798 176.870 -0.003 0.000 1.073 195 L CA 1.460 56.330 54.840 0.050 0.000 0.745 195 L CB -0.206 41.883 42.059 0.050 0.000 0.894 195 L HN 0.193 nan 8.230 nan 0.000 0.432 196 F N -1.326 118.636 119.950 0.020 0.000 2.293 196 F HA -0.125 4.402 4.527 0.000 0.000 0.297 196 F C 2.900 178.657 175.800 -0.072 0.000 1.089 196 F CA 1.209 59.191 58.000 -0.030 0.000 1.377 196 F CB -0.604 38.348 39.000 -0.081 0.000 1.051 196 F HN 0.061 nan 8.300 nan 0.000 0.511 197 S N -0.309 115.457 115.700 0.111 0.000 2.383 197 S HA -0.202 4.269 4.470 0.000 0.000 0.227 197 S C 2.002 176.612 174.600 0.018 0.000 1.026 197 S CA 1.405 59.626 58.200 0.033 0.000 0.981 197 S CB -0.174 63.042 63.200 0.026 0.000 0.818 197 S HN 0.453 nan 8.310 nan 0.000 0.472 198 Q N 0.415 120.225 119.800 0.016 0.000 2.046 198 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 198 Q C 2.081 178.073 176.000 -0.013 0.000 0.975 198 Q CA 1.732 57.534 55.803 -0.001 0.000 0.836 198 Q CB -0.424 28.311 28.738 -0.005 0.000 0.896 198 Q HN 0.672 nan 8.270 nan 0.000 0.428 199 V N -1.527 118.369 119.914 -0.030 0.000 3.546 199 V HA -0.087 4.033 4.120 0.000 0.000 0.272 199 V C 0.540 176.625 176.094 -0.016 0.000 1.228 199 V CA 1.827 64.103 62.300 -0.040 0.000 1.184 199 V CB -0.262 31.505 31.823 -0.094 0.000 0.886 199 V HN 0.188 nan 8.190 nan 0.000 0.508 200 D N -0.888 119.508 120.400 -0.007 0.000 2.457 200 D HA 0.080 4.720 4.640 0.000 0.000 0.254 200 D C 1.991 178.280 176.300 -0.019 0.000 1.097 200 D CA 0.199 54.194 54.000 -0.007 0.000 0.870 200 D CB 0.431 41.232 40.800 0.002 0.000 1.253 200 D HN 0.277 nan 8.370 nan 0.000 0.500 201 E N 0.693 120.883 120.200 -0.017 0.000 2.072 201 E HA -0.152 4.198 4.350 0.000 0.000 0.191 201 E C 1.659 178.239 176.600 -0.035 0.000 0.985 201 E CA 0.747 57.134 56.400 -0.022 0.000 0.801 201 E CB -0.063 29.630 29.700 -0.013 0.000 0.750 201 E HN 0.282 nan 8.360 nan 0.000 0.452 202 K N 0.976 121.358 120.400 -0.029 0.000 2.366 202 K HA -0.052 4.268 4.320 0.000 0.000 0.198 202 K C 2.072 178.629 176.600 -0.072 0.000 1.044 202 K CA 0.333 56.599 56.287 -0.036 0.000 0.973 202 K CB 0.125 32.621 32.500 -0.007 0.000 0.767 202 K HN -0.128 nan 8.250 nan 0.000 0.475 203 R N 0.914 121.379 120.500 -0.059 0.000 2.276 203 R HA -0.057 4.284 4.340 0.000 0.000 0.203 203 R C 1.950 178.172 176.300 -0.129 0.000 1.017 203 R CA 0.864 56.923 56.100 -0.068 0.000 1.010 203 R CB 0.077 30.364 30.300 -0.022 0.000 0.900 203 R HN 0.034 nan 8.270 nan 0.000 0.469 204 K N 1.236 121.563 120.400 -0.123 0.000 2.152 204 K HA -0.195 4.125 4.320 0.000 0.000 0.206 204 K C 0.078 176.524 176.600 -0.257 0.000 1.048 204 K CA 1.510 57.715 56.287 -0.136 0.000 0.933 204 K CB 0.044 32.487 32.500 -0.094 0.000 0.721 204 K HN 0.096 nan 8.250 nan 0.000 0.447 205 K N -1.169 119.012 120.400 -0.365 0.000 2.247 205 K HA -0.328 3.993 4.320 0.000 0.000 0.110 205 K C 0.453 176.683 176.600 -0.616 0.000 1.338 205 K CA 2.275 58.130 56.287 -0.720 0.000 0.620 205 K CB -0.769 30.861 32.500 -1.451 0.000 0.492 205 K HN 0.341 nan 8.250 nan 0.000 1.013 206 R N -0.284 119.642 120.500 -0.956 0.000 4.010 206 R HA -0.186 4.154 4.340 0.000 0.000 0.409 206 R C -0.579 175.722 176.300 0.002 0.000 1.120 206 R CA 1.333 57.280 56.100 -0.255 0.000 1.244 206 R CB -1.143 29.075 30.300 -0.135 0.000 1.799 206 R HN 0.388 nan 8.270 nan 0.000 0.559 207 E N 1.450 121.625 120.200 -0.041 0.000 1.852 207 E HA 0.131 4.481 4.350 0.000 0.000 0.276 207 E C -0.009 176.755 176.600 0.274 0.000 1.163 207 E CA 0.046 56.505 56.400 0.099 0.000 1.117 207 E CB -0.123 29.606 29.700 0.048 0.000 1.124 207 E HN 0.318 nan 8.360 nan 0.000 0.458 208 I N 4.114 124.835 120.570 0.251 0.000 2.406 208 I HA 0.060 4.230 4.170 0.000 0.000 0.293 208 I C -1.830 174.203 176.117 -0.141 0.000 1.101 208 I CA -1.703 59.673 61.300 0.127 0.000 1.334 208 I CB 0.216 38.267 38.000 0.086 0.000 1.421 208 I HN -0.048 nan 8.210 nan 0.000 0.513 209 P HA -0.099 nan 4.420 nan 0.000 0.261 209 P C 0.256 177.233 177.300 -0.540 0.000 1.165 209 P CA 0.101 62.841 63.100 -0.600 0.000 0.759 209 P CB 0.353 31.343 31.700 -1.184 0.000 0.772 210 D N 2.533 122.737 120.400 -0.327 0.000 2.178 210 D HA -0.236 4.404 4.640 0.000 0.000 0.201 210 D C 1.286 177.501 176.300 -0.142 0.000 0.980 210 D CA 1.531 55.441 54.000 -0.149 0.000 0.842 210 D CB -1.265 39.524 40.800 -0.019 0.000 0.948 210 D HN 0.585 nan 8.370 nan 0.000 0.472 211 Y N -0.380 119.877 120.300 -0.073 0.000 2.619 211 Y HA 0.341 4.892 4.550 0.000 0.000 0.308 211 Y C 1.436 177.261 175.900 -0.124 0.000 1.192 211 Y CA -0.163 57.883 58.100 -0.090 0.000 1.319 211 Y CB -0.536 37.878 38.460 -0.076 0.000 1.030 211 Y HN -0.042 nan 8.280 nan 0.000 0.517 212 L N -0.703 120.340 121.223 -0.299 0.000 2.858 212 L HA 0.267 4.607 4.340 0.000 0.000 0.251 212 L C 0.006 176.759 176.870 -0.195 0.000 1.149 212 L CA -0.253 54.432 54.840 -0.257 0.000 0.955 212 L CB 0.205 41.968 42.059 -0.493 0.000 1.289 212 L HN 0.200 nan 8.230 nan 0.000 0.542 213 C N 0.405 119.610 119.300 -0.157 0.000 2.365 213 C HA 0.683 5.144 4.460 0.000 0.000 0.349 213 C C 1.224 176.146 174.990 -0.114 0.000 1.191 213 C CA -1.008 57.947 59.018 -0.104 0.000 2.114 213 C CB 1.097 28.808 27.740 -0.047 0.000 2.367 213 C HN 0.442 nan 8.230 nan 0.000 0.530 214 G N 1.488 110.216 108.800 -0.120 0.000 2.569 214 G HA2 0.282 4.243 3.960 0.000 0.000 0.249 214 G HA3 0.282 4.243 3.960 0.000 0.000 0.249 214 G C 0.654 175.359 174.900 -0.326 0.000 1.216 214 G CA -0.256 44.740 45.100 -0.173 0.000 0.845 214 G HN 0.770 nan 8.290 nan 0.000 0.568 215 K N 1.097 121.274 120.400 -0.372 0.000 2.296 215 K HA 0.075 4.395 4.320 0.000 0.000 0.200 215 K C 2.081 178.261 176.600 -0.700 0.000 1.048 215 K CA 0.622 56.602 56.287 -0.511 0.000 0.966 215 K CB 0.031 32.293 32.500 -0.396 0.000 0.754 215 K HN 0.564 nan 8.250 nan 0.000 0.466 216 I N 0.570 120.926 120.570 -0.357 0.000 2.685 216 I HA -0.160 4.010 4.170 0.000 0.000 0.251 216 I C 2.335 178.296 176.117 -0.259 0.000 1.102 216 I CA 0.776 61.908 61.300 -0.279 0.000 1.442 216 I CB -0.174 37.775 38.000 -0.085 0.000 1.194 216 I HN 0.048 nan 8.210 nan 0.000 0.448 217 S N 0.582 116.189 115.700 -0.155 0.000 2.428 217 S HA -0.116 4.354 4.470 0.000 0.000 0.230 217 S C 0.958 175.613 174.600 0.090 0.000 1.014 217 S CA 0.151 58.340 58.200 -0.017 0.000 0.957 217 S CB -0.500 62.696 63.200 -0.008 0.000 0.784 217 S HN 0.334 nan 8.310 nan 0.000 0.499 218 F N 2.260 122.211 119.950 0.002 0.000 3.039 218 F HA -0.142 4.386 4.527 0.000 0.000 0.287 218 F C 0.229 176.016 175.800 -0.021 0.000 0.956 218 F CA 1.130 59.123 58.000 -0.012 0.000 0.971 218 F CB -1.998 37.001 39.000 -0.002 0.000 0.943 218 F HN 0.746 nan 8.300 nan 0.000 0.766 219 E N -1.989 118.260 120.200 0.083 0.000 2.392 219 E HA 0.467 4.817 4.350 0.000 0.000 0.281 219 E C -0.964 175.622 176.600 -0.022 0.000 1.088 219 E CA -1.567 54.855 56.400 0.038 0.000 0.850 219 E CB 0.869 30.600 29.700 0.051 0.000 1.267 219 E HN -0.009 nan 8.360 nan 0.000 0.438 220 L N 1.595 122.791 121.223 -0.045 0.000 2.747 220 L HA -0.027 4.313 4.340 0.000 0.000 0.286 220 L C -0.387 176.449 176.870 -0.057 0.000 1.216 220 L CA 1.429 56.221 54.840 -0.080 0.000 0.930 220 L CB -0.174 41.846 42.059 -0.066 0.000 1.216 220 L HN 0.606 nan 8.230 nan 0.000 0.486 221 M N 5.413 124.972 119.600 -0.069 0.000 2.185 221 M HA 0.269 4.749 4.480 0.000 0.000 0.357 221 M C 1.421 177.700 176.300 -0.035 0.000 1.260 221 M CA 0.271 55.544 55.300 -0.046 0.000 1.124 221 M CB 0.961 33.531 32.600 -0.049 0.000 1.600 221 M HN 0.754 nan 8.290 nan 0.000 0.467 222 R N 2.800 123.286 120.500 -0.023 0.000 2.090 222 R HA 0.164 4.505 4.340 0.000 0.000 0.219 222 R C 0.516 176.807 176.300 -0.015 0.000 1.100 222 R CA 1.053 57.142 56.100 -0.018 0.000 0.991 222 R CB -0.367 29.924 30.300 -0.015 0.000 0.893 222 R HN 0.801 nan 8.270 nan 0.000 0.443 223 E N 1.380 121.573 120.200 -0.012 0.000 2.795 223 E HA 0.239 4.589 4.350 0.000 0.000 0.226 223 E C -2.715 173.882 176.600 -0.005 0.000 1.088 223 E CA -2.241 54.154 56.400 -0.009 0.000 0.812 223 E CB 2.249 31.945 29.700 -0.008 0.000 1.328 223 E HN 0.332 nan 8.360 nan 0.000 0.410 224 P HA 0.025 nan 4.420 nan 0.000 0.276 224 P C -0.260 177.041 177.300 0.002 0.000 1.253 224 P CA -0.265 62.830 63.100 -0.008 0.000 0.766 224 P CB 0.224 31.913 31.700 -0.019 0.000 0.845 225 C N 3.916 123.227 119.300 0.020 0.000 2.563 225 C HA 0.735 5.195 4.460 0.000 0.000 0.314 225 C C -0.184 174.836 174.990 0.051 0.000 1.199 225 C CA -1.276 57.758 59.018 0.026 0.000 1.564 225 C CB 0.369 28.123 27.740 0.022 0.000 2.173 225 C HN 0.607 nan 8.230 nan 0.000 0.485 226 I N 3.235 123.825 120.570 0.033 0.000 2.525 226 I HA 0.610 4.780 4.170 0.000 0.000 0.301 226 I C 0.789 176.940 176.117 0.057 0.000 0.992 226 I CA 0.227 61.551 61.300 0.039 0.000 1.162 226 I CB 2.299 40.301 38.000 0.002 0.000 1.332 226 I HN 1.059 nan 8.210 nan 0.000 0.458 227 T N 3.309 117.916 114.554 0.089 0.000 2.902 227 T HA 0.444 4.794 4.350 0.000 0.000 0.280 227 T C -1.794 172.932 174.700 0.044 0.000 0.992 227 T CA -1.637 60.509 62.100 0.076 0.000 1.015 227 T CB 1.203 70.148 68.868 0.129 0.000 1.044 227 T HN 0.464 nan 8.240 nan 0.000 0.520 228 P HA -0.002 nan 4.420 nan 0.000 0.226 228 P C 1.065 178.380 177.300 0.025 0.000 1.146 228 P CA 0.576 63.689 63.100 0.022 0.000 0.773 228 P CB -0.090 31.622 31.700 0.019 0.000 0.772 229 S N -1.226 114.496 115.700 0.037 0.000 2.558 229 S HA 0.296 4.766 4.470 0.000 0.000 0.217 229 S C 1.610 176.220 174.600 0.016 0.000 0.975 229 S CA 0.632 58.852 58.200 0.033 0.000 0.912 229 S CB -0.387 62.844 63.200 0.052 0.000 0.776 229 S HN 0.382 nan 8.310 nan 0.000 0.526 230 G N 1.215 110.022 108.800 0.012 0.000 2.132 230 G HA2 -0.211 3.749 3.960 0.000 0.000 0.234 230 G HA3 -0.211 3.749 3.960 0.000 0.000 0.234 230 G C -0.235 174.639 174.900 -0.043 0.000 0.989 230 G CA -0.348 44.744 45.100 -0.012 0.000 0.676 230 G HN 0.380 nan 8.290 nan 0.000 0.522 231 I N 1.785 122.329 120.570 -0.043 0.000 2.331 231 I HA 0.453 4.623 4.170 0.000 0.000 0.292 231 I C 0.698 176.664 176.117 -0.252 0.000 0.998 231 I CA -0.296 60.897 61.300 -0.178 0.000 1.267 231 I CB 1.738 39.614 38.000 -0.207 0.000 1.386 231 I HN 0.009 nan 8.210 nan 0.000 0.476 232 T N 6.336 120.689 114.554 -0.336 0.000 2.767 232 T HA 0.543 4.894 4.350 0.000 0.000 0.288 232 T C -0.727 173.730 174.700 -0.405 0.000 0.963 232 T CA -0.092 61.861 62.100 -0.244 0.000 1.019 232 T CB 0.215 69.001 68.868 -0.138 0.000 0.923 232 T HN 0.200 nan 8.240 nan 0.000 0.468 233 Y N 0.356 120.603 120.300 -0.088 0.000 2.633 233 Y HA 0.453 5.003 4.550 0.000 0.000 0.339 233 Y C 0.225 176.072 175.900 -0.088 0.000 1.045 233 Y CA -1.532 56.503 58.100 -0.110 0.000 1.098 233 Y CB 1.018 39.399 38.460 -0.131 0.000 1.296 233 Y HN 0.411 nan 8.280 nan 0.000 0.494 234 D N 0.819 121.274 120.400 0.092 0.000 2.308 234 D HA 0.159 4.799 4.640 0.000 0.000 0.251 234 D C 1.097 177.411 176.300 0.024 0.000 1.127 234 D CA -0.020 53.997 54.000 0.028 0.000 0.876 234 D CB 1.098 41.898 40.800 0.001 0.000 1.176 234 D HN 0.601 nan 8.370 nan 0.000 0.446 235 R N 3.583 124.088 120.500 0.008 0.000 2.136 235 R HA -0.261 4.080 4.340 0.000 0.000 0.242 235 R C 2.024 178.311 176.300 -0.022 0.000 1.131 235 R CA 2.502 58.596 56.100 -0.009 0.000 0.937 235 R CB -0.056 30.238 30.300 -0.011 0.000 0.863 235 R HN 0.541 nan 8.270 nan 0.000 0.435 236 K N -0.324 120.067 120.400 -0.016 0.000 2.074 236 K HA -0.194 4.127 4.320 0.000 0.000 0.209 236 K C 1.388 177.974 176.600 -0.023 0.000 1.048 236 K CA 2.270 58.546 56.287 -0.018 0.000 0.926 236 K CB -0.350 32.144 32.500 -0.011 0.000 0.713 236 K HN 0.267 nan 8.250 nan 0.000 0.444 237 D N 0.796 121.183 120.400 -0.022 0.000 2.097 237 D HA -0.106 4.534 4.640 0.000 0.000 0.197 237 D C 1.874 178.133 176.300 -0.067 0.000 0.984 237 D CA 0.961 54.944 54.000 -0.029 0.000 0.826 237 D CB -0.087 40.701 40.800 -0.020 0.000 0.973 237 D HN 0.157 nan 8.370 nan 0.000 0.460 238 I N 1.241 121.744 120.570 -0.111 0.000 2.252 238 I HA -0.185 3.985 4.170 0.000 0.000 0.245 238 I C 1.601 177.638 176.117 -0.133 0.000 1.102 238 I CA 1.492 62.654 61.300 -0.230 0.000 1.385 238 I CB -0.230 37.587 38.000 -0.304 0.000 1.064 238 I HN 0.001 nan 8.210 nan 0.000 0.414 239 E N -0.272 119.874 120.200 -0.089 0.000 2.268 239 E HA -0.264 4.086 4.350 0.000 0.000 0.195 239 E C 1.871 178.438 176.600 -0.056 0.000 0.995 239 E CA 1.049 57.405 56.400 -0.073 0.000 0.836 239 E CB -0.038 29.629 29.700 -0.055 0.000 0.763 239 E HN 0.573 nan 8.360 nan 0.000 0.491 240 E N 0.790 120.965 120.200 -0.042 0.000 2.028 240 E HA -0.218 4.133 4.350 0.000 0.000 0.190 240 E C 1.956 178.534 176.600 -0.038 0.000 0.984 240 E CA 1.404 57.786 56.400 -0.030 0.000 0.800 240 E CB -0.230 29.461 29.700 -0.015 0.000 0.758 240 E HN 0.337 nan 8.360 nan 0.000 0.448 241 H N 0.118 119.101 119.070 -0.146 0.000 2.319 241 H HA -0.048 4.509 4.556 0.000 0.000 0.299 241 H C 1.811 177.019 175.328 -0.200 0.000 1.092 241 H CA 2.189 58.120 56.048 -0.195 0.000 1.302 241 H CB -0.239 29.343 29.762 -0.299 0.000 1.373 241 H HN 0.225 nan 8.280 nan 0.000 0.497 242 L N -0.263 120.870 121.223 -0.150 0.000 2.456 242 L HA -0.096 4.244 4.340 0.000 0.000 0.224 242 L C 2.109 178.941 176.870 -0.064 0.000 1.148 242 L CA 1.089 55.837 54.840 -0.153 0.000 0.825 242 L CB -0.119 41.851 42.059 -0.148 0.000 0.937 242 L HN 0.383 nan 8.230 nan 0.000 0.450 243 Q N -0.503 119.250 119.800 -0.078 0.000 2.378 243 Q HA 0.009 4.349 4.340 0.000 0.000 0.229 243 Q C 2.061 178.033 176.000 -0.047 0.000 0.882 243 Q CA 0.534 56.322 55.803 -0.024 0.000 0.936 243 Q CB 0.423 29.146 28.738 -0.024 0.000 1.092 243 Q HN 0.230 nan 8.270 nan 0.000 0.535 244 R N -1.255 119.189 120.500 -0.093 0.000 2.191 244 R HA 0.180 4.520 4.340 0.000 0.000 0.196 244 R C 1.135 177.366 176.300 -0.116 0.000 0.991 244 R CA 0.902 56.954 56.100 -0.081 0.000 1.075 244 R CB 0.527 30.793 30.300 -0.056 0.000 1.040 244 R HN 0.166 nan 8.270 nan 0.000 0.526 245 V N -0.247 119.520 119.914 -0.246 0.000 2.403 245 V HA 0.366 4.486 4.120 0.000 0.000 0.239 245 V C 1.025 176.988 176.094 -0.218 0.000 1.041 245 V CA 1.123 63.258 62.300 -0.275 0.000 1.051 245 V CB 0.538 32.068 31.823 -0.490 0.000 0.704 245 V HN 0.538 nan 8.190 nan 0.000 0.472 246 G N -2.035 106.510 108.800 -0.426 0.000 2.328 246 G HA2 0.290 4.251 3.960 0.000 0.000 0.295 246 G HA3 0.290 4.251 3.960 0.000 0.000 0.295 246 G C -1.250 173.624 174.900 -0.043 0.000 1.413 246 G CA -0.780 44.275 45.100 -0.077 0.000 0.817 246 G HN 0.279 nan 8.290 nan 0.000 0.546 247 H N 0.278 119.371 119.070 0.039 0.000 2.640 247 H HA 0.409 4.965 4.556 0.000 0.000 0.220 247 H C -0.444 174.994 175.328 0.182 0.000 1.852 247 H CA -0.160 55.909 56.048 0.035 0.000 1.275 247 H CB -0.362 29.427 29.762 0.046 0.000 1.675 247 H HN 0.402 nan 8.280 nan 0.000 0.523 248 F N -1.683 118.373 119.950 0.177 0.000 2.654 248 F HA 0.229 4.756 4.527 0.000 0.000 0.308 248 F C -0.841 175.042 175.800 0.139 0.000 1.108 248 F CA -1.561 56.524 58.000 0.142 0.000 0.957 248 F CB 1.060 40.135 39.000 0.124 0.000 1.309 248 F HN -0.085 nan 8.300 nan 0.000 0.446 249 D N 4.000 124.527 120.400 0.212 0.000 2.389 249 D HA 0.140 4.781 4.640 0.000 0.000 0.263 249 D C -1.697 174.671 176.300 0.113 0.000 1.255 249 D CA -1.244 52.793 54.000 0.063 0.000 0.914 249 D CB 1.502 42.379 40.800 0.127 0.000 1.116 249 D HN 0.310 nan 8.370 nan 0.000 0.502 250 P HA -0.215 nan 4.420 nan 0.000 0.218 250 P C 1.282 178.668 177.300 0.142 0.000 1.150 250 P CA 0.718 63.724 63.100 -0.156 0.000 0.841 250 P CB 0.362 31.805 31.700 -0.429 0.000 0.784 251 V N -1.399 118.620 119.914 0.176 0.000 2.690 251 V HA -0.029 4.091 4.120 0.000 0.000 0.240 251 V C 2.013 178.181 176.094 0.122 0.000 1.078 251 V CA 2.120 64.502 62.300 0.136 0.000 1.102 251 V CB -1.060 30.814 31.823 0.085 0.000 0.800 251 V HN 0.190 nan 8.190 nan 0.000 0.479 252 T N -3.180 111.451 114.554 0.128 0.000 3.100 252 T HA 0.080 4.430 4.350 0.000 0.000 0.253 252 T C 1.372 176.141 174.700 0.116 0.000 1.118 252 T CA 0.682 62.842 62.100 0.100 0.000 1.058 252 T CB -0.030 68.888 68.868 0.083 0.000 0.953 252 T HN 0.416 nan 8.240 nan 0.000 0.515 253 R N 0.413 121.025 120.500 0.188 0.000 3.953 253 R HA -0.159 4.181 4.340 0.000 0.000 0.448 253 R C 0.525 176.931 176.300 0.175 0.000 1.016 253 R CA 0.968 57.184 56.100 0.193 0.000 1.398 253 R CB -2.609 27.720 30.300 0.047 0.000 2.021 253 R HN 0.646 nan 8.270 nan 0.000 0.538 254 S N 1.760 117.547 115.700 0.146 0.000 2.558 254 S HA 0.195 4.666 4.470 0.000 0.000 0.288 254 S C -1.969 172.724 174.600 0.154 0.000 1.318 254 S CA -0.790 57.479 58.200 0.116 0.000 1.056 254 S CB 0.559 63.811 63.200 0.086 0.000 0.853 254 S HN 0.179 nan 8.310 nan 0.000 0.505 255 P HA 0.199 nan 4.420 nan 0.000 0.265 255 P C -0.904 176.460 177.300 0.107 0.000 1.193 255 P CA -0.249 62.936 63.100 0.142 0.000 0.765 255 P CB 0.500 32.261 31.700 0.101 0.000 0.823 256 L N 3.531 124.817 121.223 0.105 0.000 2.466 256 L HA 0.665 5.005 4.340 0.000 0.000 0.258 256 L C -0.932 175.890 176.870 -0.081 0.000 0.973 256 L CA -0.049 54.799 54.840 0.014 0.000 0.826 256 L CB 2.457 44.513 42.059 -0.005 0.000 1.372 256 L HN 0.586 nan 8.230 nan 0.000 0.409 257 T N -0.673 113.796 114.554 -0.142 0.000 2.912 257 T HA 0.245 4.596 4.350 0.000 0.000 0.299 257 T C 0.392 174.980 174.700 -0.188 0.000 1.052 257 T CA -0.500 61.431 62.100 -0.281 0.000 0.996 257 T CB 1.675 70.397 68.868 -0.243 0.000 1.070 257 T HN 0.708 nan 8.240 nan 0.000 0.465 258 Q N 1.496 121.172 119.800 -0.207 0.000 2.224 258 Q HA -0.271 4.069 4.340 0.000 0.000 0.213 258 Q C 1.445 177.392 176.000 -0.087 0.000 0.998 258 Q CA 2.770 58.495 55.803 -0.130 0.000 0.895 258 Q CB -0.376 28.292 28.738 -0.117 0.000 0.926 258 Q HN 0.934 nan 8.270 nan 0.000 0.417 259 D N -1.118 119.233 120.400 -0.082 0.000 2.350 259 D HA -0.180 4.460 4.640 0.000 0.000 0.216 259 D C 1.163 177.439 176.300 -0.041 0.000 0.968 259 D CA 0.723 54.692 54.000 -0.052 0.000 0.894 259 D CB -0.210 40.564 40.800 -0.044 0.000 0.909 259 D HN 0.472 nan 8.370 nan 0.000 0.520 260 Q N 0.099 119.872 119.800 -0.046 0.000 2.402 260 Q HA 0.199 4.539 4.340 0.000 0.000 0.206 260 Q C 0.775 176.762 176.000 -0.022 0.000 0.919 260 Q CA -0.182 55.604 55.803 -0.029 0.000 0.923 260 Q CB 0.626 29.348 28.738 -0.026 0.000 1.048 260 Q HN 0.310 nan 8.270 nan 0.000 0.515 261 L N 2.038 123.242 121.223 -0.031 0.000 2.540 261 L HA 0.046 4.386 4.340 0.000 0.000 0.276 261 L C -0.061 176.803 176.870 -0.010 0.000 1.212 261 L CA 0.446 55.275 54.840 -0.019 0.000 0.893 261 L CB 0.135 42.175 42.059 -0.031 0.000 1.138 261 L HN 0.134 nan 8.230 nan 0.000 0.491 262 I N 5.384 125.954 120.570 0.001 0.000 2.474 262 I HA 0.326 4.497 4.170 0.000 0.000 0.294 262 I C -2.097 174.021 176.117 0.001 0.000 1.005 262 I CA -2.154 59.145 61.300 -0.001 0.000 1.113 262 I CB 2.218 40.218 38.000 0.001 0.000 1.289 262 I HN 0.377 nan 8.210 nan 0.000 0.436 263 P HA 0.024 nan 4.420 nan 0.000 0.276 263 P C -0.791 176.507 177.300 -0.003 0.000 1.253 263 P CA -0.262 62.837 63.100 -0.002 0.000 0.766 263 P CB 0.573 32.271 31.700 -0.005 0.000 0.845 264 N N 4.103 122.801 118.700 -0.003 0.000 2.895 264 N HA 0.065 4.805 4.740 0.000 0.000 0.277 264 N C 1.325 176.832 175.510 -0.006 0.000 1.185 264 N CA -0.086 52.960 53.050 -0.007 0.000 1.106 264 N CB -0.468 38.012 38.487 -0.011 0.000 1.422 264 N HN 0.347 nan 8.380 nan 0.000 0.521 265 L N 1.122 122.342 121.223 -0.005 0.000 2.043 265 L HA -0.229 4.112 4.340 0.000 0.000 0.212 265 L C 2.323 179.192 176.870 -0.002 0.000 1.075 265 L CA 1.514 56.352 54.840 -0.004 0.000 0.752 265 L CB -0.497 41.560 42.059 -0.003 0.000 0.891 265 L HN 0.409 nan 8.230 nan 0.000 0.432 266 A N -0.303 122.515 122.820 -0.004 0.000 1.883 266 A HA -0.235 4.085 4.320 0.000 0.000 0.217 266 A C 2.334 179.919 177.584 0.001 0.000 1.186 266 A CA 1.792 53.828 52.037 -0.002 0.000 0.624 266 A CB -0.439 18.558 19.000 -0.006 0.000 0.822 266 A HN 0.282 nan 8.150 nan 0.000 0.444 267 M N -0.845 118.753 119.600 -0.003 0.000 2.159 267 M HA -0.115 4.366 4.480 0.000 0.000 0.263 267 M C 2.044 178.344 176.300 0.000 0.000 1.063 267 M CA 1.856 57.156 55.300 -0.001 0.000 1.110 267 M CB -0.995 31.599 32.600 -0.011 0.000 1.374 267 M HN 0.432 nan 8.290 nan 0.000 0.411 268 K N 0.971 121.370 120.400 -0.002 0.000 2.063 268 K HA -0.150 4.170 4.320 0.000 0.000 0.208 268 K C 1.709 178.314 176.600 0.008 0.000 1.048 268 K CA 1.631 57.917 56.287 -0.001 0.000 0.928 268 K CB -0.197 32.301 32.500 -0.002 0.000 0.713 268 K HN 0.427 nan 8.250 nan 0.000 0.442 269 E N -0.424 119.782 120.200 0.010 0.000 2.077 269 E HA -0.155 4.195 4.350 0.000 0.000 0.193 269 E C 1.997 178.615 176.600 0.031 0.000 0.989 269 E CA 1.411 57.822 56.400 0.017 0.000 0.800 269 E CB -0.120 29.588 29.700 0.014 0.000 0.746 269 E HN 0.057 nan 8.360 nan 0.000 0.452 270 V N 1.740 121.674 119.914 0.034 0.000 2.255 270 V HA -0.280 3.841 4.120 0.000 0.000 0.247 270 V C 2.303 178.444 176.094 0.078 0.000 1.051 270 V CA 1.702 64.036 62.300 0.057 0.000 1.018 270 V CB -0.398 31.456 31.823 0.052 0.000 0.641 270 V HN 0.262 nan 8.190 nan 0.000 0.445 271 I N -0.126 120.470 120.570 0.043 0.000 2.226 271 I HA -0.223 3.947 4.170 0.000 0.000 0.245 271 I C 2.279 178.454 176.117 0.097 0.000 1.100 271 I CA 1.512 62.843 61.300 0.050 0.000 1.374 271 I CB -0.500 37.495 38.000 -0.008 0.000 1.057 271 I HN 0.338 nan 8.210 nan 0.000 0.413 272 D N 1.172 121.602 120.400 0.050 0.000 2.097 272 D HA -0.149 4.491 4.640 0.000 0.000 0.195 272 D C 2.271 178.589 176.300 0.030 0.000 0.989 272 D CA 1.649 55.666 54.000 0.028 0.000 0.827 272 D CB -0.204 40.603 40.800 0.012 0.000 0.966 272 D HN 0.327 nan 8.370 nan 0.000 0.456 273 A N 0.083 122.933 122.820 0.050 0.000 2.019 273 A HA -0.161 4.159 4.320 0.000 0.000 0.219 273 A C 2.048 179.662 177.584 0.051 0.000 1.164 273 A CA 0.897 52.960 52.037 0.044 0.000 0.644 273 A CB -0.838 18.198 19.000 0.059 0.000 0.805 273 A HN 0.276 nan 8.150 nan 0.000 0.449 274 F N 0.458 120.373 119.950 -0.059 0.000 2.163 274 F HA -0.021 4.506 4.527 0.000 0.000 0.297 274 F C 1.884 177.575 175.800 -0.182 0.000 1.094 274 F CA 1.405 59.349 58.000 -0.094 0.000 1.290 274 F CB -0.128 38.815 39.000 -0.095 0.000 1.017 274 F HN 0.149 nan 8.300 nan 0.000 0.483 275 I N 0.063 120.567 120.570 -0.111 0.000 2.454 275 I HA -0.276 3.894 4.170 0.000 0.000 0.254 275 I C 2.256 178.186 176.117 -0.312 0.000 1.156 275 I CA 1.159 62.293 61.300 -0.277 0.000 1.433 275 I CB -0.560 37.373 38.000 -0.112 0.000 1.082 275 I HN 0.340 nan 8.210 nan 0.000 0.432 276 Q N 0.444 120.128 119.800 -0.193 0.000 1.994 276 Q HA -0.232 4.108 4.340 0.000 0.000 0.198 276 Q C 1.984 177.893 176.000 -0.153 0.000 0.976 276 Q CA 1.322 57.044 55.803 -0.135 0.000 0.828 276 Q CB -0.077 28.623 28.738 -0.064 0.000 0.894 276 Q HN 0.188 nan 8.270 nan 0.000 0.432 277 E N 0.834 120.936 120.200 -0.163 0.000 2.515 277 E HA -0.076 4.274 4.350 0.000 0.000 0.201 277 E C -0.621 175.864 176.600 -0.191 0.000 1.071 277 E CA 0.442 56.770 56.400 -0.119 0.000 0.880 277 E CB 0.079 29.737 29.700 -0.070 0.000 0.828 277 E HN 0.174 nan 8.360 nan 0.000 0.540 278 N N -0.382 118.034 118.700 -0.473 0.000 2.690 278 N HA 0.152 4.892 4.740 0.000 0.000 0.255 278 N C 0.239 175.132 175.510 -1.029 0.000 1.195 278 N CA 0.304 52.870 53.050 -0.808 0.000 0.790 278 N CB 1.409 38.992 38.487 -1.507 0.000 1.216 278 N HN 0.119 nan 8.380 nan 0.000 0.528 279 G N 0.855 109.300 108.800 -0.593 0.000 2.448 279 G HA2 -0.198 3.763 3.960 0.000 0.000 0.219 279 G HA3 -0.198 3.763 3.960 0.000 0.000 0.219 279 G C 1.216 175.338 174.900 -1.297 0.000 1.127 279 G CA 0.170 44.853 45.100 -0.694 0.000 0.766 279 G HN 0.677 nan 8.290 nan 0.000 0.552 280 W N 1.109 121.298 121.300 -1.852 0.000 2.424 280 W HA 0.092 4.752 4.660 0.000 0.000 0.264 280 W C 0.085 176.225 176.519 -0.631 0.000 1.229 280 W CA -0.159 56.303 57.345 -1.472 0.000 1.208 280 W CB -1.506 27.124 29.460 -1.383 0.000 1.127 280 W HN -0.119 nan 8.180 nan 0.000 0.588 281 V N 2.613 121.955 119.914 -0.953 0.000 3.096 281 V HA -0.022 4.098 4.120 0.000 0.000 0.306 281 V C 0.735 176.650 176.094 -0.299 0.000 1.088 281 V CA -0.064 61.877 62.300 -0.599 0.000 1.129 281 V CB 0.019 31.430 31.823 -0.688 0.000 1.014 281 V HN 0.252 nan 8.190 nan 0.000 0.486 282 E N 0.000 120.105 120.200 -0.159 0.000 2.725 282 E HA 0.000 4.350 4.350 0.000 0.000 0.291 282 E CA 0.000 56.347 56.400 -0.087 0.000 0.976 282 E CB 0.000 29.643 29.700 -0.096 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440