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 3jvc_1_A DATA FIRST_RESID 135 DATA SEQUENCE FKKIVNNIRL KDTFDFKLAA FPNQNYDQLL PSQIYKNYYQ GIEIQQHKYQ DATA SEQUENCE NELDIKIINF LYPDGDFGSA NKNGTLKLSL MLTDKKNNQV YYKLLEVSGF DATA SEQUENCE KSNPYGVDEN GTIPGL 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 135 F HA 0.000 nan 4.527 nan 0.000 0.279 135 F C 0.000 175.639 175.800 -0.268 0.000 0.967 135 F CA 0.000 57.872 58.000 -0.214 0.000 1.383 135 F CB 0.000 38.874 39.000 -0.211 0.000 1.145 136 K N 1.570 121.826 120.400 -0.239 0.000 2.209 136 K HA 0.093 4.413 4.320 0.000 0.000 0.204 136 K C 1.866 178.281 176.600 -0.308 0.000 1.048 136 K CA 2.058 58.153 56.287 -0.320 0.000 0.940 136 K CB -1.555 30.844 32.500 -0.168 0.000 0.729 136 K HN 0.571 nan 8.250 nan 0.000 0.451 137 K N 0.297 120.548 120.400 -0.249 0.000 2.009 137 K HA 0.119 4.439 4.320 0.000 0.000 0.210 137 K C 2.691 179.122 176.600 -0.282 0.000 1.049 137 K CA 2.337 58.503 56.287 -0.201 0.000 0.929 137 K CB -1.712 30.704 32.500 -0.140 0.000 0.714 137 K HN 0.945 nan 8.250 nan 0.000 0.440 138 I N 0.958 121.258 120.570 -0.450 0.000 2.226 138 I HA 0.182 4.352 4.170 0.000 0.000 0.245 138 I C 3.040 178.851 176.117 -0.510 0.000 1.100 138 I CA 2.480 63.429 61.300 -0.584 0.000 1.374 138 I CB -1.604 35.823 38.000 -0.955 0.000 1.057 138 I HN 0.510 nan 8.210 nan 0.000 0.413 139 V N 0.261 119.790 119.914 -0.641 0.000 2.295 139 V HA -0.346 3.774 4.120 0.000 0.000 0.246 139 V C 1.973 177.920 176.094 -0.246 0.000 1.049 139 V CA 2.978 64.995 62.300 -0.473 0.000 1.024 139 V CB -1.320 30.179 31.823 -0.539 0.000 0.648 139 V HN 0.744 nan 8.190 nan 0.000 0.447 140 N N -0.112 118.459 118.700 -0.214 0.000 2.571 140 N HA -0.091 4.649 4.740 0.000 0.000 0.189 140 N C 0.975 176.437 175.510 -0.079 0.000 1.154 140 N CA 0.935 53.915 53.050 -0.117 0.000 0.907 140 N CB -0.045 38.382 38.487 -0.100 0.000 0.977 140 N HN 0.740 nan 8.380 nan 0.000 0.449 141 N N 0.073 118.714 118.700 -0.097 0.000 2.187 141 N HA 0.239 4.980 4.740 0.000 0.000 0.212 141 N C -0.562 174.956 175.510 0.013 0.000 1.152 141 N CA -0.170 52.859 53.050 -0.035 0.000 0.872 141 N CB 0.781 39.249 38.487 -0.032 0.000 1.025 141 N HN 0.061 nan 8.380 nan 0.000 0.514 142 I N 1.698 122.270 120.570 0.003 0.000 2.517 142 I HA 0.083 4.253 4.170 0.000 0.000 0.285 142 I C 0.088 176.286 176.117 0.135 0.000 1.106 142 I CA 0.183 61.536 61.300 0.089 0.000 1.402 142 I CB 0.328 38.366 38.000 0.062 0.000 1.399 142 I HN -0.026 nan 8.210 nan 0.000 0.535 143 R N 4.711 125.311 120.500 0.166 0.000 2.807 143 R HA 0.574 4.914 4.340 0.000 0.000 0.276 143 R C -1.208 175.134 176.300 0.070 0.000 0.979 143 R CA -1.039 55.127 56.100 0.110 0.000 0.928 143 R CB 1.597 31.935 30.300 0.063 0.000 1.191 143 R HN 0.408 nan 8.270 nan 0.000 0.471 144 L N 2.123 123.320 121.223 -0.044 0.000 2.350 144 L HA 0.383 4.723 4.340 0.000 0.000 0.275 144 L C 0.686 177.459 176.870 -0.161 0.000 1.099 144 L CA 1.596 56.283 54.840 -0.254 0.000 0.808 144 L CB 0.946 42.849 42.059 -0.259 0.000 1.149 144 L HN 0.833 nan 8.230 nan 0.000 0.442 145 K N 1.960 122.272 120.400 -0.147 0.000 3.553 145 K HA -0.252 4.068 4.320 0.000 0.000 0.303 145 K C 0.768 177.365 176.600 -0.005 0.000 1.327 145 K CA 1.550 57.825 56.287 -0.020 0.000 0.983 145 K CB -2.949 29.536 32.500 -0.025 0.000 1.275 145 K HN 0.917 nan 8.250 nan 0.000 0.453 146 D N -2.377 118.037 120.400 0.023 0.000 3.234 146 D HA 0.140 4.780 4.640 0.000 0.000 0.281 146 D C 1.922 178.321 176.300 0.165 0.000 1.405 146 D CA 1.888 55.919 54.000 0.053 0.000 1.115 146 D CB 0.090 40.916 40.800 0.043 0.000 1.198 146 D HN 0.314 nan 8.370 nan 0.000 0.388 147 T N -0.418 114.262 114.554 0.210 0.000 2.770 147 T HA 0.143 4.493 4.350 0.000 0.000 0.263 147 T C 0.487 175.452 174.700 0.441 0.000 1.039 147 T CA 1.418 63.713 62.100 0.325 0.000 1.142 147 T CB -0.157 68.936 68.868 0.375 0.000 0.868 147 T HN 0.355 nan 8.240 nan 0.000 0.435 148 F N -0.577 119.490 119.950 0.195 0.000 2.711 148 F HA 0.775 5.302 4.527 0.000 0.000 0.313 148 F C -1.958 173.964 175.800 0.204 0.000 1.141 148 F CA -1.694 56.336 58.000 0.050 0.000 0.941 148 F CB 1.118 40.130 39.000 0.020 0.000 1.349 148 F HN -0.271 nan 8.300 nan 0.000 0.464 149 D N 0.117 120.514 120.400 -0.005 0.000 2.566 149 D HA 0.661 5.301 4.640 0.000 0.000 0.254 149 D C -1.470 175.075 176.300 0.408 0.000 1.090 149 D CA 0.096 54.156 54.000 0.101 0.000 1.034 149 D CB 2.927 43.863 40.800 0.227 0.000 1.434 149 D HN 0.633 nan 8.370 nan 0.000 0.509 150 F N -1.375 118.790 119.950 0.358 0.000 2.779 150 F HA 0.659 5.186 4.527 0.000 0.000 0.316 150 F C -1.840 174.185 175.800 0.375 0.000 1.164 150 F CA -1.059 57.164 58.000 0.372 0.000 0.924 150 F CB 1.529 40.793 39.000 0.440 0.000 1.348 150 F HN 0.261 nan 8.300 nan 0.000 0.467 151 K N 1.244 121.970 120.400 0.543 0.000 2.598 151 K HA 0.598 4.918 4.320 0.000 0.000 0.271 151 K C -2.412 174.444 176.600 0.427 0.000 0.947 151 K CA -0.953 55.544 56.287 0.351 0.000 0.854 151 K CB 1.911 34.478 32.500 0.113 0.000 1.401 151 K HN 0.628 nan 8.250 nan 0.000 0.415 152 L N 1.612 123.071 121.223 0.394 0.000 2.399 152 L HA 0.413 4.753 4.340 0.000 0.000 0.266 152 L C 1.404 178.354 176.870 0.132 0.000 1.114 152 L CA 0.216 55.229 54.840 0.289 0.000 0.804 152 L CB 1.225 43.476 42.059 0.320 0.000 1.146 152 L HN 1.048 nan 8.230 nan 0.000 0.451 153 A N 1.662 124.506 122.820 0.039 0.000 2.206 153 A HA 0.168 4.488 4.320 0.000 0.000 0.211 153 A C 1.980 179.470 177.584 -0.155 0.000 1.158 153 A CA 1.121 53.137 52.037 -0.035 0.000 0.761 153 A CB -0.594 18.380 19.000 -0.044 0.000 0.801 153 A HN 0.818 nan 8.150 nan 0.000 0.473 154 A N -0.850 121.798 122.820 -0.287 0.000 1.935 154 A HA 0.371 4.691 4.320 0.000 0.000 0.214 154 A C 0.380 177.427 177.584 -0.895 0.000 1.178 154 A CA 0.527 52.145 52.037 -0.698 0.000 0.640 154 A CB -0.158 18.228 19.000 -1.023 0.000 0.825 154 A HN 0.458 nan 8.150 nan 0.000 0.447 155 F N -1.229 118.733 119.950 0.019 0.000 2.691 155 F HA 0.377 4.904 4.527 0.000 0.000 0.371 155 F C -2.262 173.550 175.800 0.020 0.000 1.159 155 F CA -1.789 56.223 58.000 0.020 0.000 1.174 155 F CB 1.490 40.509 39.000 0.031 0.000 1.419 155 F HN -0.024 nan 8.300 nan 0.000 0.514 156 P HA -0.037 nan 4.420 nan 0.000 0.214 156 P C 0.066 177.398 177.300 0.054 0.000 1.162 156 P CA 1.220 64.362 63.100 0.071 0.000 0.871 156 P CB 0.229 31.949 31.700 0.033 0.000 0.783 157 N N -0.027 118.706 118.700 0.054 0.000 2.597 157 N HA 0.106 4.846 4.740 0.000 0.000 0.269 157 N C -0.234 175.286 175.510 0.016 0.000 1.204 157 N CA 0.029 53.093 53.050 0.024 0.000 0.947 157 N CB -0.210 38.289 38.487 0.021 0.000 1.258 157 N HN 0.272 nan 8.380 nan 0.000 0.508 158 Q N -0.116 119.692 119.800 0.013 0.000 2.359 158 Q HA 0.324 4.664 4.340 0.000 0.000 0.274 158 Q C -0.847 175.089 176.000 -0.107 0.000 1.074 158 Q CA -0.697 55.093 55.803 -0.021 0.000 0.810 158 Q CB 2.084 30.834 28.738 0.021 0.000 1.342 158 Q HN 0.319 nan 8.270 nan 0.000 0.427 159 N N -0.225 118.378 118.700 -0.161 0.000 2.448 159 N HA 0.186 4.926 4.740 0.000 0.000 0.274 159 N C 0.188 175.548 175.510 -0.250 0.000 1.239 159 N CA -0.437 52.413 53.050 -0.334 0.000 0.982 159 N CB 0.565 38.882 38.487 -0.285 0.000 1.199 159 N HN 0.458 nan 8.380 nan 0.000 0.576 160 Y N 0.499 120.726 120.300 -0.122 0.000 2.224 160 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 160 Y C 1.599 177.490 175.900 -0.015 0.000 1.146 160 Y CA 0.952 59.002 58.100 -0.083 0.000 1.182 160 Y CB -0.800 37.421 38.460 -0.398 0.000 0.983 160 Y HN 0.592 nan 8.280 nan 0.000 0.524 161 D N -0.799 119.626 120.400 0.042 0.000 2.352 161 D HA -0.084 4.556 4.640 0.000 0.000 0.232 161 D C 0.955 177.275 176.300 0.032 0.000 1.055 161 D CA 0.536 54.554 54.000 0.031 0.000 0.891 161 D CB -0.483 40.307 40.800 -0.016 0.000 0.897 161 D HN 0.411 nan 8.370 nan 0.000 0.529 162 Q N -0.343 119.473 119.800 0.026 0.000 2.171 162 Q HA 0.318 4.658 4.340 0.000 0.000 0.218 162 Q C -0.243 175.735 176.000 -0.037 0.000 0.822 162 Q CA -0.107 55.691 55.803 -0.009 0.000 0.987 162 Q CB 1.245 29.962 28.738 -0.035 0.000 1.144 162 Q HN 0.305 nan 8.270 nan 0.000 0.494 163 L N 1.434 122.668 121.223 0.018 0.000 2.349 163 L HA 0.463 4.803 4.340 0.000 0.000 0.278 163 L C -0.459 176.427 176.870 0.026 0.000 0.996 163 L CA -0.698 54.104 54.840 -0.064 0.000 0.825 163 L CB 1.779 43.782 42.059 -0.092 0.000 1.243 163 L HN 0.012 nan 8.230 nan 0.000 0.412 164 L N 4.441 125.651 121.223 -0.021 0.000 2.439 164 L HA 0.129 4.469 4.340 0.000 0.000 0.269 164 L C -1.262 175.615 176.870 0.012 0.000 1.179 164 L CA -1.315 53.547 54.840 0.037 0.000 0.828 164 L CB 0.860 42.952 42.059 0.055 0.000 1.106 164 L HN 0.366 nan 8.230 nan 0.000 0.467 165 P HA -0.180 nan 4.420 nan 0.000 0.220 165 P C 1.430 178.855 177.300 0.209 0.000 1.144 165 P CA 1.212 64.313 63.100 0.002 0.000 0.800 165 P CB 0.203 31.969 31.700 0.110 0.000 0.772 166 S N -1.445 114.417 115.700 0.269 0.000 2.436 166 S HA -0.140 4.330 4.470 0.000 0.000 0.228 166 S C 1.935 176.684 174.600 0.249 0.000 1.014 166 S CA 0.720 59.133 58.200 0.356 0.000 0.950 166 S CB -0.901 62.478 63.200 0.299 0.000 0.784 166 S HN 0.200 nan 8.310 nan 0.000 0.504 167 Q N 0.486 120.360 119.800 0.123 0.000 2.137 167 Q HA 0.193 4.533 4.340 0.000 0.000 0.198 167 Q C 2.097 178.196 176.000 0.165 0.000 0.960 167 Q CA 1.319 57.180 55.803 0.097 0.000 0.847 167 Q CB -0.285 28.354 28.738 -0.166 0.000 0.915 167 Q HN 0.616 nan 8.270 nan 0.000 0.448 168 I N -0.588 120.002 120.570 0.034 0.000 2.353 168 I HA -0.238 3.932 4.170 0.000 0.000 0.248 168 I C 2.087 178.247 176.117 0.072 0.000 1.119 168 I CA 0.867 62.134 61.300 -0.054 0.000 1.417 168 I CB -0.192 37.541 38.000 -0.445 0.000 1.078 168 I HN 0.187 nan 8.210 nan 0.000 0.421 169 Y N 2.217 122.518 120.300 0.003 0.000 2.274 169 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 169 Y C 1.985 178.010 175.900 0.207 0.000 1.145 169 Y CA 1.653 59.821 58.100 0.115 0.000 1.203 169 Y CB 0.016 38.360 38.460 -0.193 0.000 0.984 169 Y HN 0.008 nan 8.280 nan 0.000 0.533 170 K N -0.522 120.041 120.400 0.272 0.000 2.374 170 K HA 0.137 4.457 4.320 0.000 0.000 0.196 170 K C 0.349 177.077 176.600 0.213 0.000 1.023 170 K CA 0.230 56.629 56.287 0.187 0.000 1.103 170 K CB 0.302 32.947 32.500 0.242 0.000 0.848 170 K HN 0.304 nan 8.250 nan 0.000 0.528 171 N N -0.115 118.691 118.700 0.176 0.000 2.118 171 N HA 0.009 4.749 4.740 0.000 0.000 0.226 171 N C 0.676 176.135 175.510 -0.085 0.000 1.305 171 N CA 0.066 53.128 53.050 0.020 0.000 0.890 171 N CB 0.589 39.152 38.487 0.127 0.000 1.118 171 N HN 0.271 nan 8.380 nan 0.000 0.511 172 Y N 0.362 120.683 120.300 0.035 0.000 2.509 172 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 172 Y C 2.190 178.112 175.900 0.036 0.000 1.133 172 Y CA 0.236 58.389 58.100 0.087 0.000 1.283 172 Y CB -1.005 37.640 38.460 0.308 0.000 1.001 172 Y HN 0.048 nan 8.280 nan 0.000 0.555 173 Y N 0.701 120.794 120.300 -0.345 0.000 2.569 173 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 173 Y C 1.642 177.486 175.900 -0.093 0.000 1.144 173 Y CA 0.912 58.843 58.100 -0.282 0.000 1.321 173 Y CB -0.798 37.440 38.460 -0.370 0.000 0.982 173 Y HN 0.257 nan 8.280 nan 0.000 0.558 174 Q N 0.889 120.303 119.800 -0.644 0.000 2.389 174 Q HA 0.306 4.646 4.340 0.000 0.000 0.204 174 Q C 0.472 176.375 176.000 -0.162 0.000 0.944 174 Q CA 0.658 56.163 55.803 -0.497 0.000 0.908 174 Q CB 0.432 28.810 28.738 -0.600 0.000 1.002 174 Q HN 0.654 nan 8.270 nan 0.000 0.493 175 G N 0.645 109.421 108.800 -0.041 0.000 2.326 175 G HA2 0.131 4.091 3.960 0.000 0.000 0.478 175 G HA3 0.131 4.091 3.960 0.000 0.000 0.478 175 G C -1.484 173.502 174.900 0.143 0.000 1.551 175 G CA -1.024 44.109 45.100 0.054 0.000 0.946 175 G HN 0.063 nan 8.290 nan 0.000 0.671 176 I N 0.886 121.559 120.570 0.170 0.000 2.545 176 I HA 0.540 4.710 4.170 0.000 0.000 0.292 176 I C -0.773 175.461 176.117 0.195 0.000 1.040 176 I CA -0.966 60.475 61.300 0.235 0.000 1.068 176 I CB 2.333 40.455 38.000 0.202 0.000 1.251 176 I HN 0.281 nan 8.210 nan 0.000 0.424 177 E N 5.875 126.226 120.200 0.251 0.000 2.199 177 E HA 0.505 4.855 4.350 0.000 0.000 0.265 177 E C -0.910 175.849 176.600 0.266 0.000 0.882 177 E CA -0.680 55.841 56.400 0.202 0.000 0.759 177 E CB 2.727 32.523 29.700 0.160 0.000 1.148 177 E HN 0.327 nan 8.360 nan 0.000 0.412 178 I N 1.755 122.450 120.570 0.209 0.000 2.488 178 I HA 0.287 4.457 4.170 0.000 0.000 0.299 178 I C 0.242 176.461 176.117 0.171 0.000 0.984 178 I CA -0.426 61.023 61.300 0.249 0.000 1.250 178 I CB 1.371 39.467 38.000 0.160 0.000 1.389 178 I HN 0.442 nan 8.210 nan 0.000 0.488 179 Q N 4.746 124.645 119.800 0.165 0.000 2.533 179 Q HA 0.241 4.581 4.340 0.000 0.000 0.251 179 Q C -1.024 174.857 176.000 -0.199 0.000 0.966 179 Q CA -0.407 55.405 55.803 0.016 0.000 0.714 179 Q CB 1.381 30.149 28.738 0.051 0.000 1.284 179 Q HN 0.614 nan 8.270 nan 0.000 0.478 180 Q N 1.694 121.423 119.800 -0.119 0.000 2.261 180 Q HA 0.172 4.512 4.340 0.000 0.000 0.252 180 Q C -0.496 175.382 176.000 -0.204 0.000 0.915 180 Q CA -0.032 55.696 55.803 -0.125 0.000 0.915 180 Q CB 0.625 29.373 28.738 0.017 0.000 1.204 180 Q HN 0.775 nan 8.270 nan 0.000 0.421 181 H N 1.249 120.405 119.070 0.143 0.000 2.923 181 H HA 0.395 4.952 4.556 0.000 0.000 0.268 181 H C -0.871 174.474 175.328 0.027 0.000 1.148 181 H CA -0.341 55.750 56.048 0.072 0.000 1.146 181 H CB 0.713 30.507 29.762 0.052 0.000 1.607 181 H HN 0.225 nan 8.280 nan 0.000 0.566 182 K N 0.579 121.057 120.400 0.131 0.000 2.535 182 K HA 0.192 4.512 4.320 0.000 0.000 0.251 182 K C -1.233 175.418 176.600 0.084 0.000 0.942 182 K CA -0.985 55.294 56.287 -0.013 0.000 0.798 182 K CB 2.136 34.610 32.500 -0.043 0.000 1.267 182 K HN 0.090 nan 8.250 nan 0.000 0.434 183 Y N 0.458 120.795 120.300 0.061 0.000 3.477 183 Y HA -0.260 4.290 4.550 0.000 0.000 0.216 183 Y C 0.776 176.708 175.900 0.053 0.000 1.296 183 Y CA 0.844 58.975 58.100 0.052 0.000 1.535 183 Y CB -2.223 36.261 38.460 0.040 0.000 1.482 183 Y HN 0.632 nan 8.280 nan 0.000 0.597 184 Q N -1.465 118.422 119.800 0.145 0.000 2.282 184 Q HA 0.150 4.490 4.340 0.000 0.000 0.205 184 Q C 0.850 176.905 176.000 0.091 0.000 0.915 184 Q CA 0.507 56.374 55.803 0.106 0.000 0.949 184 Q CB 0.182 28.962 28.738 0.070 0.000 1.035 184 Q HN 0.469 nan 8.270 nan 0.000 0.484 185 N N 0.979 119.747 118.700 0.113 0.000 2.463 185 N HA 0.013 4.753 4.740 0.000 0.000 0.183 185 N C 0.619 176.190 175.510 0.102 0.000 1.064 185 N CA 0.638 53.741 53.050 0.088 0.000 0.879 185 N CB 0.661 39.196 38.487 0.081 0.000 1.148 185 N HN 0.301 nan 8.380 nan 0.000 0.451 186 E N -0.036 120.258 120.200 0.156 0.000 2.431 186 E HA 0.223 4.573 4.350 0.000 0.000 0.200 186 E C -0.166 176.558 176.600 0.207 0.000 0.995 186 E CA 0.026 56.527 56.400 0.168 0.000 0.915 186 E CB 1.085 30.909 29.700 0.207 0.000 0.930 186 E HN 0.064 nan 8.360 nan 0.000 0.496 187 L N 0.163 121.505 121.223 0.199 0.000 2.434 187 L HA 0.510 4.850 4.340 0.000 0.000 0.260 187 L C -2.054 174.880 176.870 0.107 0.000 0.983 187 L CA -0.757 54.201 54.840 0.198 0.000 0.820 187 L CB 2.454 44.612 42.059 0.166 0.000 1.361 187 L HN -0.210 nan 8.230 nan 0.000 0.410 188 D N 2.929 123.368 120.400 0.066 0.000 2.505 188 D HA 0.603 5.243 4.640 0.000 0.000 0.249 188 D C -1.268 174.998 176.300 -0.058 0.000 1.082 188 D CA -0.194 53.807 54.000 0.002 0.000 0.839 188 D CB 1.483 42.278 40.800 -0.008 0.000 1.317 188 D HN 0.506 nan 8.370 nan 0.000 0.497 189 I N 2.862 123.348 120.570 -0.140 0.000 2.474 189 I HA 0.466 4.636 4.170 0.000 0.000 0.294 189 I C -0.345 175.607 176.117 -0.275 0.000 1.005 189 I CA -0.949 60.175 61.300 -0.294 0.000 1.113 189 I CB 1.783 39.411 38.000 -0.619 0.000 1.289 189 I HN 0.158 nan 8.210 nan 0.000 0.436 190 K N 5.349 125.593 120.400 -0.259 0.000 2.464 190 K HA 0.619 4.939 4.320 0.000 0.000 0.253 190 K C -1.230 175.236 176.600 -0.225 0.000 0.933 190 K CA -0.343 55.832 56.287 -0.186 0.000 0.801 190 K CB 2.312 34.746 32.500 -0.110 0.000 1.271 190 K HN 0.445 nan 8.250 nan 0.000 0.430 191 I N 5.681 126.115 120.570 -0.226 0.000 2.328 191 I HA 0.261 4.432 4.170 0.000 0.000 0.287 191 I C 1.166 177.080 176.117 -0.338 0.000 1.012 191 I CA -0.324 60.756 61.300 -0.367 0.000 1.195 191 I CB 0.953 38.624 38.000 -0.548 0.000 1.350 191 I HN 0.685 nan 8.210 nan 0.000 0.464 192 I N 2.711 123.101 120.570 -0.301 0.000 3.265 192 I HA 0.312 4.482 4.170 0.000 0.000 0.282 192 I C -0.007 175.947 176.117 -0.271 0.000 1.207 192 I CA 0.361 61.548 61.300 -0.188 0.000 1.449 192 I CB 0.236 38.196 38.000 -0.067 0.000 1.121 192 I HN 0.493 nan 8.210 nan 0.000 0.442 193 N N -0.368 118.028 118.700 -0.507 0.000 2.710 193 N HA 0.548 5.288 4.740 0.000 0.000 0.257 193 N C -1.845 173.129 175.510 -0.893 0.000 1.327 193 N CA -0.427 52.257 53.050 -0.610 0.000 0.861 193 N CB 1.898 40.252 38.487 -0.222 0.000 1.532 193 N HN -0.050 nan 8.380 nan 0.000 0.499 194 F N 1.288 120.819 119.950 -0.698 0.000 2.477 194 F HA 0.550 5.077 4.527 0.000 0.000 0.335 194 F C -0.535 175.178 175.800 -0.145 0.000 1.130 194 F CA -0.561 57.177 58.000 -0.437 0.000 0.948 194 F CB 1.074 39.744 39.000 -0.549 0.000 1.154 194 F HN 0.054 nan 8.300 nan 0.000 0.439 195 L N 2.732 124.028 121.223 0.123 0.000 2.319 195 L HA 0.477 4.817 4.340 0.000 0.000 0.267 195 L C -1.058 175.868 176.870 0.094 0.000 1.011 195 L CA -1.341 53.588 54.840 0.149 0.000 0.818 195 L CB 1.869 43.993 42.059 0.109 0.000 1.316 195 L HN 0.380 nan 8.230 nan 0.000 0.432 196 Y N 1.449 121.830 120.300 0.135 0.000 2.393 196 Y HA 0.158 4.708 4.550 0.000 0.000 0.338 196 Y C -1.425 174.503 175.900 0.048 0.000 1.029 196 Y CA -1.992 56.129 58.100 0.035 0.000 1.239 196 Y CB 0.324 38.743 38.460 -0.068 0.000 1.170 196 Y HN 0.386 nan 8.280 nan 0.000 0.515 197 P HA -0.226 nan 4.420 nan 0.000 0.218 197 P C 0.575 177.942 177.300 0.112 0.000 1.150 197 P CA 1.892 65.075 63.100 0.138 0.000 0.841 197 P CB 0.406 32.177 31.700 0.117 0.000 0.784 198 D N -3.993 116.475 120.400 0.114 0.000 2.474 198 D HA 0.172 4.812 4.640 0.000 0.000 0.213 198 D C 1.534 177.880 176.300 0.077 0.000 1.120 198 D CA 0.886 54.926 54.000 0.068 0.000 0.836 198 D CB 1.033 41.845 40.800 0.020 0.000 1.019 198 D HN 0.152 nan 8.370 nan 0.000 0.507 199 G N 1.908 110.795 108.800 0.144 0.000 2.284 199 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 199 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 199 G C -0.028 174.946 174.900 0.123 0.000 1.009 199 G CA 0.230 45.421 45.100 0.151 0.000 0.625 199 G HN 0.377 nan 8.290 nan 0.000 0.501 200 D N 0.555 120.925 120.400 -0.050 0.000 2.457 200 D HA 0.559 5.199 4.640 0.000 0.000 0.240 200 D C 1.318 177.220 176.300 -0.663 0.000 1.041 200 D CA -0.600 53.270 54.000 -0.217 0.000 0.861 200 D CB 0.991 41.723 40.800 -0.114 0.000 1.394 200 D HN 0.448 nan 8.370 nan 0.000 0.473 201 F N 0.777 120.098 119.950 -1.049 0.000 2.293 201 F HA 0.168 4.696 4.527 0.000 0.000 0.300 201 F C 1.903 177.420 175.800 -0.472 0.000 1.086 201 F CA 0.929 58.266 58.000 -1.104 0.000 1.375 201 F CB -1.037 37.555 39.000 -0.680 0.000 1.045 201 F HN 0.404 nan 8.300 nan 0.000 0.516 202 G N 0.571 108.688 108.800 -1.137 0.000 2.459 202 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 202 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 202 G C 1.707 176.362 174.900 -0.409 0.000 1.183 202 G CA 1.346 45.950 45.100 -0.826 0.000 0.776 202 G HN 0.477 nan 8.290 nan 0.000 0.552 203 S N 1.455 116.966 115.700 -0.314 0.000 2.353 203 S HA -0.060 4.410 4.470 0.000 0.000 0.222 203 S C 2.825 177.352 174.600 -0.122 0.000 1.035 203 S CA 1.438 59.534 58.200 -0.173 0.000 1.025 203 S CB -0.724 62.403 63.200 -0.121 0.000 0.902 203 S HN 0.640 nan 8.310 nan 0.000 0.440 204 A N 2.891 125.632 122.820 -0.132 0.000 1.892 204 A HA -0.230 4.090 4.320 0.000 0.000 0.218 204 A C 1.942 179.528 177.584 0.002 0.000 1.188 204 A CA 2.011 54.046 52.037 -0.004 0.000 0.631 204 A CB -0.920 18.144 19.000 0.107 0.000 0.822 204 A HN 0.456 nan 8.150 nan 0.000 0.447 205 N N -0.372 118.293 118.700 -0.058 0.000 2.244 205 N HA -0.090 4.650 4.740 0.000 0.000 0.183 205 N C 1.548 177.037 175.510 -0.036 0.000 1.016 205 N CA 1.340 54.376 53.050 -0.023 0.000 0.866 205 N CB -0.293 38.170 38.487 -0.041 0.000 0.980 205 N HN 0.590 nan 8.380 nan 0.000 0.430 206 K N 0.178 120.534 120.400 -0.075 0.000 2.217 206 K HA 0.072 4.392 4.320 0.000 0.000 0.202 206 K C 0.775 177.353 176.600 -0.036 0.000 1.051 206 K CA 0.884 57.128 56.287 -0.072 0.000 0.952 206 K CB 0.047 32.493 32.500 -0.091 0.000 0.736 206 K HN 0.327 nan 8.250 nan 0.000 0.453 207 N N -1.171 117.525 118.700 -0.006 0.000 2.220 207 N HA 0.062 4.802 4.740 0.000 0.000 0.195 207 N C 0.276 175.830 175.510 0.072 0.000 1.123 207 N CA 0.264 53.329 53.050 0.025 0.000 0.874 207 N CB 1.380 39.885 38.487 0.029 0.000 0.995 207 N HN 0.141 nan 8.380 nan 0.000 0.498 208 G N 1.534 110.394 108.800 0.100 0.000 2.249 208 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 208 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 208 G C 0.069 175.160 174.900 0.318 0.000 1.036 208 G CA 1.046 46.262 45.100 0.195 0.000 0.824 208 G HN 0.356 nan 8.290 nan 0.000 0.504 209 T N -0.938 113.762 114.554 0.243 0.000 2.950 209 T HA 0.829 5.179 4.350 0.000 0.000 0.288 209 T C -0.179 174.652 174.700 0.218 0.000 1.035 209 T CA -0.549 61.721 62.100 0.284 0.000 1.028 209 T CB 1.241 70.213 68.868 0.174 0.000 1.109 209 T HN 0.551 nan 8.240 nan 0.000 0.514 210 L N 1.590 122.952 121.223 0.232 0.000 2.540 210 L HA 0.559 4.899 4.340 0.000 0.000 0.256 210 L C -1.067 175.917 176.870 0.190 0.000 1.001 210 L CA -1.071 53.854 54.840 0.141 0.000 0.843 210 L CB 2.583 44.592 42.059 -0.082 0.000 1.436 210 L HN 0.536 nan 8.230 nan 0.000 0.410 211 K N 1.652 122.151 120.400 0.165 0.000 2.339 211 K HA 0.588 4.908 4.320 0.000 0.000 0.264 211 K C -1.538 175.113 176.600 0.086 0.000 0.986 211 K CA -0.563 55.799 56.287 0.125 0.000 0.866 211 K CB 1.132 33.693 32.500 0.101 0.000 1.103 211 K HN 0.278 nan 8.250 nan 0.000 0.441 212 L N 2.930 124.183 121.223 0.051 0.000 2.257 212 L HA 0.268 4.608 4.340 0.000 0.000 0.290 212 L C 0.027 176.810 176.870 -0.144 0.000 1.044 212 L CA 0.131 54.901 54.840 -0.117 0.000 0.810 212 L CB 1.560 43.589 42.059 -0.050 0.000 1.193 212 L HN 0.506 nan 8.230 nan 0.000 0.425 213 S N 5.203 120.752 115.700 -0.251 0.000 2.416 213 S HA 0.572 5.042 4.470 0.000 0.000 0.287 213 S C -0.368 174.133 174.600 -0.164 0.000 1.139 213 S CA -0.569 57.538 58.200 -0.155 0.000 1.058 213 S CB -0.191 62.913 63.200 -0.160 0.000 0.967 213 S HN 0.437 nan 8.310 nan 0.000 0.495 214 L N 5.365 126.550 121.223 -0.064 0.000 2.325 214 L HA 0.583 4.923 4.340 0.000 0.000 0.278 214 L C 0.063 176.947 176.870 0.023 0.000 1.023 214 L CA -0.557 54.237 54.840 -0.076 0.000 0.811 214 L CB 1.778 43.780 42.059 -0.096 0.000 1.249 214 L HN 0.586 nan 8.230 nan 0.000 0.431 215 M N 4.977 124.551 119.600 -0.045 0.000 2.036 215 M HA 0.442 4.922 4.480 0.000 0.000 0.337 215 M C -1.591 174.602 176.300 -0.178 0.000 1.012 215 M CA -0.517 54.704 55.300 -0.132 0.000 0.962 215 M CB 0.663 33.240 32.600 -0.039 0.000 1.423 215 M HN 0.499 nan 8.290 nan 0.000 0.405 216 L N 4.814 125.941 121.223 -0.159 0.000 2.265 216 L HA 0.492 4.832 4.340 0.000 0.000 0.288 216 L C -0.080 176.825 176.870 0.058 0.000 1.058 216 L CA -0.469 54.356 54.840 -0.025 0.000 0.809 216 L CB 1.392 43.478 42.059 0.046 0.000 1.179 216 L HN 0.589 nan 8.230 nan 0.000 0.429 217 T N 0.665 115.249 114.554 0.050 0.000 2.829 217 T HA 0.172 4.522 4.350 0.000 0.000 0.282 217 T C -0.440 174.291 174.700 0.052 0.000 0.990 217 T CA -0.526 61.582 62.100 0.012 0.000 1.028 217 T CB 1.656 70.496 68.868 -0.048 0.000 0.951 217 T HN 0.412 nan 8.240 nan 0.000 0.460 218 D N 2.107 122.416 120.400 -0.152 0.000 2.380 218 D HA 0.131 4.771 4.640 0.000 0.000 0.230 218 D C 0.556 176.728 176.300 -0.214 0.000 1.154 218 D CA -0.480 53.238 54.000 -0.470 0.000 0.859 218 D CB 0.771 40.993 40.800 -0.964 0.000 1.045 218 D HN 0.377 nan 8.370 nan 0.000 0.495 219 K N 3.088 123.436 120.400 -0.087 0.000 2.632 219 K HA -0.059 4.261 4.320 0.000 0.000 0.196 219 K C 1.301 177.868 176.600 -0.055 0.000 1.023 219 K CA 0.236 56.495 56.287 -0.047 0.000 1.098 219 K CB 0.516 33.021 32.500 0.007 0.000 0.862 219 K HN 0.324 nan 8.250 nan 0.000 0.504 220 K N 0.975 121.315 120.400 -0.100 0.000 2.350 220 K HA -0.020 4.300 4.320 0.000 0.000 0.196 220 K C 0.746 177.298 176.600 -0.080 0.000 1.084 220 K CA 0.864 57.106 56.287 -0.076 0.000 0.967 220 K CB 0.471 32.923 32.500 -0.079 0.000 0.950 220 K HN 0.153 nan 8.250 nan 0.000 0.512 221 N N -0.952 117.680 118.700 -0.113 0.000 2.082 221 N HA 0.045 4.785 4.740 0.000 0.000 0.228 221 N C -0.513 174.931 175.510 -0.111 0.000 1.341 221 N CA -0.195 52.796 53.050 -0.098 0.000 0.873 221 N CB 0.157 38.586 38.487 -0.098 0.000 1.137 221 N HN -0.039 nan 8.380 nan 0.000 0.505 222 N N 0.189 118.813 118.700 -0.126 0.000 2.708 222 N HA -0.232 4.508 4.740 0.000 0.000 0.251 222 N C -0.720 174.692 175.510 -0.163 0.000 1.123 222 N CA 0.859 53.834 53.050 -0.124 0.000 0.739 222 N CB -1.338 37.096 38.487 -0.090 0.000 1.113 222 N HN 0.735 nan 8.380 nan 0.000 0.561 223 Q N 0.021 119.698 119.800 -0.206 0.000 2.332 223 Q HA 0.389 4.729 4.340 0.000 0.000 0.263 223 Q C -0.469 175.285 176.000 -0.411 0.000 0.979 223 Q CA -0.116 55.500 55.803 -0.312 0.000 0.885 223 Q CB 0.824 29.371 28.738 -0.318 0.000 1.218 223 Q HN 0.123 nan 8.270 nan 0.000 0.405 224 V N 5.315 124.928 119.914 -0.503 0.000 2.394 224 V HA 0.326 4.446 4.120 0.000 0.000 0.282 224 V C -0.954 174.685 176.094 -0.758 0.000 1.031 224 V CA -0.360 61.644 62.300 -0.493 0.000 0.881 224 V CB 0.453 32.051 31.823 -0.374 0.000 0.982 224 V HN 0.681 nan 8.190 nan 0.000 0.451 225 Y N 3.614 123.710 120.300 -0.341 0.000 2.562 225 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 225 Y C -0.549 175.045 175.900 -0.508 0.000 1.025 225 Y CA -0.890 57.051 58.100 -0.265 0.000 1.082 225 Y CB 1.858 40.323 38.460 0.009 0.000 1.264 225 Y HN 0.504 nan 8.280 nan 0.000 0.478 226 Y N 0.426 120.827 120.300 0.168 0.000 2.499 226 Y HA 0.605 5.155 4.550 0.000 0.000 0.347 226 Y C -0.467 175.463 175.900 0.050 0.000 0.987 226 Y CA -1.234 56.905 58.100 0.066 0.000 1.044 226 Y CB 2.515 40.988 38.460 0.022 0.000 1.245 226 Y HN 0.423 nan 8.280 nan 0.000 0.461 227 K N 2.116 122.621 120.400 0.175 0.000 2.542 227 K HA 0.553 4.873 4.320 0.000 0.000 0.259 227 K C -2.332 174.302 176.600 0.058 0.000 0.932 227 K CA -0.581 55.760 56.287 0.089 0.000 0.820 227 K CB 1.535 34.057 32.500 0.037 0.000 1.345 227 K HN 0.745 nan 8.250 nan 0.000 0.432 228 L N 4.758 126.008 121.223 0.045 0.000 2.264 228 L HA 0.394 4.734 4.340 0.000 0.000 0.287 228 L C -0.873 176.021 176.870 0.040 0.000 1.039 228 L CA -1.065 53.794 54.840 0.031 0.000 0.829 228 L CB 1.119 43.196 42.059 0.031 0.000 1.211 228 L HN 0.517 nan 8.230 nan 0.000 0.427 229 L N 4.419 125.669 121.223 0.046 0.000 2.262 229 L HA 0.333 4.673 4.340 0.000 0.000 0.288 229 L C 0.088 177.013 176.870 0.091 0.000 1.035 229 L CA 0.086 54.969 54.840 0.071 0.000 0.820 229 L CB 1.366 43.485 42.059 0.101 0.000 1.204 229 L HN 0.479 nan 8.230 nan 0.000 0.424 230 E N 4.359 124.611 120.200 0.087 0.000 2.229 230 E HA 0.521 4.871 4.350 0.000 0.000 0.283 230 E C -1.207 175.466 176.600 0.121 0.000 1.030 230 E CA -0.538 55.927 56.400 0.108 0.000 0.836 230 E CB 1.085 30.837 29.700 0.087 0.000 1.068 230 E HN 0.549 nan 8.360 nan 0.000 0.401 231 V N 1.324 121.345 119.914 0.178 0.000 2.876 231 V HA 0.745 4.866 4.120 0.000 0.000 0.312 231 V C -0.272 175.955 176.094 0.222 0.000 1.085 231 V CA -0.609 61.791 62.300 0.166 0.000 0.945 231 V CB 1.518 33.446 31.823 0.175 0.000 1.017 231 V HN 0.718 nan 8.190 nan 0.000 0.428 232 S N 1.205 116.962 115.700 0.094 0.000 2.823 232 S HA 0.941 5.411 4.470 0.000 0.000 0.316 232 S C 0.887 175.436 174.600 -0.085 0.000 1.116 232 S CA -0.087 58.173 58.200 0.101 0.000 0.911 232 S CB 1.161 64.399 63.200 0.065 0.000 1.276 232 S HN 2.856 nan 8.310 nan 0.000 0.565 233 G N -0.615 108.156 108.800 -0.047 0.000 2.132 233 G HA2 -0.158 3.803 3.960 0.000 0.000 0.234 233 G HA3 -0.158 3.803 3.960 0.000 0.000 0.234 233 G C -0.309 174.468 174.900 -0.204 0.000 0.989 233 G CA -0.024 44.993 45.100 -0.138 0.000 0.676 233 G HN 0.516 nan 8.290 nan 0.000 0.522 234 F N 0.272 120.249 119.950 0.044 0.000 2.380 234 F HA 0.633 5.160 4.527 0.000 0.000 0.319 234 F C 1.091 176.911 175.800 0.034 0.000 1.113 234 F CA -0.543 57.492 58.000 0.057 0.000 1.056 234 F CB 0.720 39.760 39.000 0.066 0.000 1.289 234 F HN 0.042 nan 8.300 nan 0.000 0.515 235 K N 0.681 121.229 120.400 0.247 0.000 2.440 235 K HA 0.318 4.638 4.320 0.000 0.000 0.270 235 K C -0.794 175.870 176.600 0.106 0.000 0.980 235 K CA 0.293 56.652 56.287 0.121 0.000 0.953 235 K CB 0.308 32.856 32.500 0.080 0.000 0.925 235 K HN 0.787 nan 8.250 nan 0.000 0.497 236 S N 1.990 117.724 115.700 0.057 0.000 2.558 236 S HA 0.309 4.779 4.470 0.000 0.000 0.277 236 S C -1.468 173.133 174.600 0.002 0.000 1.143 236 S CA -1.270 56.950 58.200 0.033 0.000 0.865 236 S CB 0.955 64.173 63.200 0.031 0.000 1.102 236 S HN 0.836 nan 8.310 nan 0.000 0.454 237 N N 0.646 119.337 118.700 -0.016 0.000 2.381 237 N HA 0.550 5.290 4.740 0.000 0.000 0.294 237 N C -2.506 172.931 175.510 -0.121 0.000 1.216 237 N CA -1.872 51.151 53.050 -0.045 0.000 0.803 237 N CB 1.701 40.192 38.487 0.006 0.000 1.372 237 N HN 0.425 nan 8.380 nan 0.000 0.500 238 P HA -0.006 nan 4.420 nan 0.000 0.231 238 P C 0.116 177.129 177.300 -0.478 0.000 1.168 238 P CA 0.943 63.796 63.100 -0.410 0.000 0.779 238 P CB -0.005 31.351 31.700 -0.574 0.000 0.844 239 Y N -0.581 119.693 120.300 -0.043 0.000 2.485 239 Y HA 0.415 4.965 4.550 0.000 0.000 0.260 239 Y C 2.072 177.911 175.900 -0.102 0.000 1.173 239 Y CA 0.136 58.200 58.100 -0.060 0.000 1.252 239 Y CB -0.521 37.915 38.460 -0.040 0.000 1.123 239 Y HN 0.045 nan 8.280 nan 0.000 0.524 240 G N 0.225 109.006 108.800 -0.030 0.000 2.228 240 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 240 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 240 G C 0.577 175.418 174.900 -0.098 0.000 0.976 240 G CA 0.425 45.445 45.100 -0.134 0.000 0.636 240 G HN 0.324 nan 8.290 nan 0.000 0.542 241 V N 1.860 121.797 119.914 0.039 0.000 3.230 241 V HA 0.390 4.510 4.120 0.000 0.000 0.302 241 V C 0.973 177.162 176.094 0.159 0.000 1.158 241 V CA 1.137 63.504 62.300 0.111 0.000 1.279 241 V CB 0.626 32.525 31.823 0.127 0.000 0.983 241 V HN 0.737 nan 8.190 nan 0.000 0.506 242 D N 3.279 123.830 120.400 0.251 0.000 2.549 242 D HA 0.233 4.873 4.640 0.000 0.000 0.270 242 D C 1.025 177.403 176.300 0.130 0.000 1.181 242 D CA 0.043 54.179 54.000 0.226 0.000 1.070 242 D CB 0.202 41.166 40.800 0.272 0.000 1.154 242 D HN 0.585 nan 8.370 nan 0.000 0.602 243 E N 0.283 120.543 120.200 0.101 0.000 2.209 243 E HA -0.297 4.054 4.350 0.000 0.000 0.196 243 E C 0.473 177.114 176.600 0.068 0.000 0.993 243 E CA 1.316 57.757 56.400 0.068 0.000 0.819 243 E CB -0.760 28.971 29.700 0.052 0.000 0.745 243 E HN 0.612 nan 8.360 nan 0.000 0.477 244 N N -0.014 118.729 118.700 0.072 0.000 2.336 244 N HA 0.131 4.872 4.740 0.000 0.000 0.189 244 N C 0.798 176.344 175.510 0.060 0.000 1.113 244 N CA 0.327 53.413 53.050 0.059 0.000 0.858 244 N CB 0.634 39.148 38.487 0.045 0.000 0.970 244 N HN 0.418 nan 8.380 nan 0.000 0.471 245 G N 0.411 109.257 108.800 0.077 0.000 2.176 245 G HA2 -0.270 3.691 3.960 0.000 0.000 0.253 245 G HA3 -0.270 3.691 3.960 0.000 0.000 0.253 245 G C 0.173 175.123 174.900 0.083 0.000 0.979 245 G CA 0.162 45.305 45.100 0.072 0.000 0.641 245 G HN 0.288 nan 8.290 nan 0.000 0.530 246 T N 1.850 116.468 114.554 0.106 0.000 2.799 246 T HA 0.489 4.840 4.350 0.000 0.000 0.296 246 T C 0.732 175.556 174.700 0.207 0.000 0.947 246 T CA 0.085 62.262 62.100 0.129 0.000 1.141 246 T CB 1.259 70.187 68.868 0.099 0.000 0.891 246 T HN 0.285 nan 8.240 nan 0.000 0.533 247 I N 5.897 126.549 120.570 0.138 0.000 2.529 247 I HA 0.225 4.395 4.170 0.000 0.000 0.284 247 I C -1.879 174.317 176.117 0.132 0.000 1.082 247 I CA -2.384 58.975 61.300 0.098 0.000 1.406 247 I CB -0.054 37.962 38.000 0.027 0.000 1.405 247 I HN 0.393 nan 8.210 nan 0.000 0.548 248 P HA 0.013 nan 4.420 nan 0.000 0.256 248 P C 0.641 177.929 177.300 -0.020 0.000 1.173 248 P CA 0.517 63.486 63.100 -0.220 0.000 0.768 248 P CB 0.182 31.632 31.700 -0.417 0.000 0.758 249 G N 1.149 110.019 108.800 0.116 0.000 2.450 249 G HA2 -0.074 3.886 3.960 0.000 0.000 0.302 249 G HA3 -0.074 3.886 3.960 0.000 0.000 0.302 249 G C 0.165 175.093 174.900 0.048 0.000 0.957 249 G CA 0.576 45.728 45.100 0.088 0.000 1.005 249 G HN 0.733 nan 8.290 nan 0.000 0.514 250 L N 0.000 121.257 121.223 0.056 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.858 54.840 0.030 0.000 0.813 250 L CB 0.000 42.068 42.059 0.014 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502