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 2wno_1_A DATA FIRST_RESID 131 DATA SEQUENCE HAKEcGGVFT DPKQIFKSPG FPNEYEDNQI cYWHIRLKYG QRIHLSFLDF DATA SEQUENCE DLEDDPGcLA DYVEIYDSYD DVHGFVGRYc GDELPDDIIS TGNVMTLKFL DATA SEQUENCE SDASVTAGGF QIKYVAMDP 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 131 H HA 0.000 nan 4.556 nan 0.000 0.296 131 H C 0.000 175.356 175.328 0.046 0.000 0.993 131 H CA 0.000 56.069 56.048 0.035 0.000 1.023 131 H CB 0.000 29.780 29.762 0.031 0.000 1.292 132 A N 0.756 123.607 122.820 0.052 0.000 2.643 132 A HA 0.337 4.639 4.320 -0.031 0.000 0.134 132 A C 0.301 177.919 177.584 0.058 0.000 1.483 132 A CA 0.367 52.432 52.037 0.047 0.000 2.373 132 A CB -0.347 18.674 19.000 0.036 0.000 2.418 132 A HN 0.457 nan 8.150 nan 0.000 1.040 133 K N 1.304 121.736 120.400 0.053 0.000 2.498 133 K HA 0.313 4.614 4.320 -0.031 0.000 0.207 133 K C -0.716 175.915 176.600 0.052 0.000 1.033 133 K CA -0.083 56.241 56.287 0.062 0.000 1.138 133 K CB 0.840 33.372 32.500 0.053 0.000 0.860 133 K HN 0.520 nan 8.250 nan 0.000 0.490 134 E N 1.660 121.890 120.200 0.051 0.000 2.313 134 E HA 0.188 4.519 4.350 -0.031 0.000 0.276 134 E C -0.184 176.449 176.600 0.055 0.000 1.031 134 E CA -0.403 56.022 56.400 0.040 0.000 0.857 134 E CB 0.828 30.554 29.700 0.044 0.000 1.040 134 E HN 0.345 nan 8.360 nan 0.000 0.408 135 c N 0.449 119.052 118.600 0.005 0.000 3.302 135 c HA 0.872 5.423 4.570 -0.031 0.000 0.347 135 c C 0.332 174.285 174.090 -0.228 0.000 1.218 135 c CA -0.125 56.180 56.329 -0.039 0.000 1.234 135 c CB 0.467 42.944 42.510 -0.055 0.000 1.551 135 c HN 1.069 nan 8.230 nan 0.000 0.501 136 G N 0.584 109.186 108.800 -0.330 0.000 2.582 136 G HA2 0.613 4.554 3.960 -0.031 0.000 0.222 136 G HA3 0.613 4.554 3.960 -0.031 0.000 0.222 136 G C 0.492 175.397 174.900 0.009 0.000 1.311 136 G CA 0.852 45.659 45.100 -0.488 0.000 0.915 136 G HN 3.359 nan 8.290 nan 0.000 0.528 137 G N -2.932 105.895 108.800 0.046 0.000 2.297 137 G HA2 0.428 4.369 3.960 -0.031 0.000 0.209 137 G HA3 0.428 4.369 3.960 -0.031 0.000 0.209 137 G C -0.673 174.226 174.900 -0.002 0.000 1.267 137 G CA 0.486 45.556 45.100 -0.050 0.000 1.127 137 G HN 2.016 nan 8.290 nan 0.000 0.498 138 V N 0.553 120.287 119.914 -0.299 0.000 2.555 138 V HA 0.796 4.897 4.120 -0.031 0.000 0.302 138 V C -0.855 174.990 176.094 -0.416 0.000 1.038 138 V CA -0.406 61.834 62.300 -0.099 0.000 0.887 138 V CB 1.368 33.193 31.823 0.004 0.000 0.991 138 V HN 0.657 nan 8.190 nan 0.000 0.434 139 F N 1.985 122.110 119.950 0.292 0.000 2.539 139 F HA 0.502 5.011 4.527 -0.030 0.000 0.318 139 F C 0.749 176.701 175.800 0.254 0.000 1.135 139 F CA -0.529 57.670 58.000 0.331 0.000 0.915 139 F CB 2.409 41.742 39.000 0.554 0.000 1.176 139 F HN 0.533 nan 8.300 nan 0.000 0.440 140 T N -3.032 111.731 114.554 0.349 0.000 3.058 140 T HA 0.193 4.524 4.350 -0.031 0.000 0.278 140 T C -0.025 174.816 174.700 0.235 0.000 0.974 140 T CA -0.315 61.921 62.100 0.227 0.000 0.893 140 T CB -0.118 68.820 68.868 0.116 0.000 1.138 140 T HN 0.231 nan 8.240 nan 0.000 0.529 141 D N 3.015 123.605 120.400 0.316 0.000 2.357 141 D HA 0.242 4.864 4.640 -0.031 0.000 0.242 141 D C -1.442 174.987 176.300 0.216 0.000 1.153 141 D CA -1.914 52.218 54.000 0.220 0.000 0.918 141 D CB 1.440 42.347 40.800 0.180 0.000 1.181 141 D HN 0.002 nan 8.370 nan 0.000 0.435 142 P HA -0.097 nan 4.420 nan 0.000 0.218 142 P C 0.027 177.272 177.300 -0.092 0.000 1.148 142 P CA 1.467 64.596 63.100 0.048 0.000 0.822 142 P CB 0.410 32.111 31.700 0.001 0.000 0.784 143 K N -1.201 119.035 120.400 -0.275 0.000 2.523 143 K HA 0.458 4.760 4.320 -0.031 0.000 0.257 143 K C -1.484 174.686 176.600 -0.716 0.000 0.932 143 K CA -0.695 55.229 56.287 -0.604 0.000 0.812 143 K CB 1.831 34.122 32.500 -0.349 0.000 1.326 143 K HN -0.254 nan 8.250 nan 0.000 0.433 144 Q N 3.214 122.346 119.800 -1.114 0.000 2.479 144 Q HA 0.409 4.730 4.340 -0.031 0.000 0.276 144 Q C -1.802 173.678 176.000 -0.868 0.000 0.989 144 Q CA -0.659 54.677 55.803 -0.778 0.000 0.864 144 Q CB 1.604 30.023 28.738 -0.532 0.000 1.444 144 Q HN 0.625 nan 8.270 nan 0.000 0.388 145 I N 3.575 123.788 120.570 -0.595 0.000 2.362 145 I HA 0.382 4.534 4.170 -0.031 0.000 0.289 145 I C -0.816 175.037 176.117 -0.439 0.000 0.994 145 I CA -0.475 60.503 61.300 -0.537 0.000 1.158 145 I CB 0.870 38.668 38.000 -0.336 0.000 1.315 145 I HN 0.490 nan 8.210 nan 0.000 0.451 146 F N 5.673 125.371 119.950 -0.420 0.000 2.394 146 F HA 0.436 4.944 4.527 -0.033 0.000 0.340 146 F C 0.499 176.049 175.800 -0.417 0.000 1.105 146 F CA -0.819 56.856 58.000 -0.542 0.000 1.124 146 F CB 1.097 39.437 39.000 -1.100 0.000 1.145 146 F HN 0.298 nan 8.300 nan 0.000 0.505 147 K N 1.572 121.915 120.400 -0.095 0.000 2.203 147 K HA 0.391 4.692 4.320 -0.031 0.000 0.251 147 K C -0.502 175.927 176.600 -0.285 0.000 0.944 147 K CA -0.951 55.179 56.287 -0.262 0.000 0.829 147 K CB 1.927 34.342 32.500 -0.142 0.000 1.125 147 K HN 0.654 nan 8.250 nan 0.000 0.430 148 S N 1.595 116.790 115.700 -0.843 0.000 2.572 148 S HA 0.168 4.620 4.470 -0.031 0.000 0.279 148 S C -2.419 172.087 174.600 -0.156 0.000 1.341 148 S CA -1.225 56.460 58.200 -0.857 0.000 1.043 148 S CB -0.027 62.300 63.200 -1.454 0.000 0.887 148 S HN 0.296 nan 8.310 nan 0.000 0.516 149 P HA 0.228 nan 4.420 nan 0.000 0.262 149 P C 1.178 178.540 177.300 0.103 0.000 1.182 149 P CA 1.346 64.516 63.100 0.116 0.000 0.761 149 P CB 0.080 31.875 31.700 0.159 0.000 0.795 150 G N 2.748 111.605 108.800 0.095 0.000 2.241 150 G HA2 -0.299 3.642 3.960 -0.031 0.000 0.244 150 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.244 150 G C 0.205 175.136 174.900 0.051 0.000 0.998 150 G CA -0.444 44.694 45.100 0.064 0.000 0.621 150 G HN 0.538 nan 8.290 nan 0.000 0.519 151 F N 3.766 123.676 119.950 -0.066 0.000 2.623 151 F HA 0.362 4.883 4.527 -0.011 0.000 0.386 151 F C 0.160 175.930 175.800 -0.050 0.000 1.068 151 F CA -0.150 57.799 58.000 -0.086 0.000 1.265 151 F CB 0.930 39.843 39.000 -0.145 0.000 1.026 151 F HN 0.030 nan 8.300 nan 0.000 0.568 152 P HA -0.012 nan 4.420 nan 0.000 0.249 152 P C -0.578 176.320 177.300 -0.670 0.000 1.229 152 P CA 0.267 62.676 63.100 -1.153 0.000 0.788 152 P CB -0.045 31.243 31.700 -0.687 0.000 1.072 153 N N 1.383 119.883 118.700 -0.333 0.000 2.444 153 N HA 0.049 4.771 4.740 -0.031 0.000 0.255 153 N C 0.445 175.837 175.510 -0.195 0.000 1.255 153 N CA 0.037 52.959 53.050 -0.213 0.000 0.933 153 N CB 0.573 38.992 38.487 -0.112 0.000 1.143 153 N HN 0.187 nan 8.380 nan 0.000 0.453 154 E N 0.425 120.522 120.200 -0.172 0.000 2.437 154 E HA -0.060 4.271 4.350 -0.031 0.000 0.263 154 E C -0.209 176.328 176.600 -0.105 0.000 1.030 154 E CA 0.168 56.451 56.400 -0.195 0.000 0.934 154 E CB 0.254 29.802 29.700 -0.252 0.000 0.943 154 E HN 0.444 nan 8.360 nan 0.000 0.444 155 Y N -0.195 120.103 120.300 -0.003 0.000 2.335 155 Y HA 0.189 4.726 4.550 -0.022 0.000 0.348 155 Y C 0.407 176.351 175.900 0.074 0.000 1.280 155 Y CA -0.601 57.534 58.100 0.059 0.000 1.504 155 Y CB 0.254 38.806 38.460 0.152 0.000 1.366 155 Y HN 0.360 nan 8.280 nan 0.000 0.621 156 E N 0.510 120.897 120.200 0.311 0.000 2.254 156 E HA 0.165 4.496 4.350 -0.031 0.000 0.261 156 E C -0.914 175.843 176.600 0.262 0.000 1.051 156 E CA -0.957 55.555 56.400 0.186 0.000 0.902 156 E CB 0.638 30.408 29.700 0.117 0.000 1.168 156 E HN 0.616 nan 8.360 nan 0.000 0.423 157 D N 1.405 121.889 120.400 0.140 0.000 2.357 157 D HA 0.015 4.637 4.640 -0.031 0.000 0.242 157 D C 0.101 176.437 176.300 0.060 0.000 1.153 157 D CA 0.271 54.336 54.000 0.110 0.000 0.918 157 D CB 0.379 41.215 40.800 0.061 0.000 1.181 157 D HN 0.399 nan 8.370 nan 0.000 0.435 158 N N 0.296 119.001 118.700 0.008 0.000 2.741 158 N HA -0.224 4.497 4.740 -0.031 0.000 0.250 158 N C -0.285 175.187 175.510 -0.064 0.000 1.115 158 N CA 0.602 53.630 53.050 -0.035 0.000 0.724 158 N CB -1.056 37.425 38.487 -0.010 0.000 1.090 158 N HN 0.483 nan 8.380 nan 0.000 0.558 159 Q N 0.894 120.629 119.800 -0.108 0.000 2.261 159 Q HA 0.681 5.002 4.340 -0.031 0.000 0.252 159 Q C -0.350 175.456 176.000 -0.323 0.000 0.915 159 Q CA -0.061 55.664 55.803 -0.129 0.000 0.915 159 Q CB 0.795 29.545 28.738 0.019 0.000 1.204 159 Q HN 0.376 nan 8.270 nan 0.000 0.421 160 I N 2.816 123.267 120.570 -0.199 0.000 2.534 160 I HA 0.500 4.651 4.170 -0.031 0.000 0.288 160 I C -1.048 174.981 176.117 -0.147 0.000 1.077 160 I CA -0.949 60.209 61.300 -0.237 0.000 1.051 160 I CB 1.862 39.787 38.000 -0.125 0.000 1.234 160 I HN 0.519 nan 8.210 nan 0.000 0.425 161 c N 4.822 123.282 118.600 -0.233 0.000 2.609 161 c HA 0.604 5.156 4.570 -0.031 0.000 0.313 161 c C -0.832 172.913 174.090 -0.576 0.000 1.175 161 c CA -0.887 55.190 56.329 -0.420 0.000 1.434 161 c CB 1.332 43.433 42.510 -0.681 0.000 2.005 161 c HN 0.601 nan 8.230 nan 0.000 0.471 162 Y N 0.955 120.930 120.300 -0.542 0.000 2.350 162 Y HA 0.494 5.026 4.550 -0.030 0.000 0.338 162 Y C -0.125 175.479 175.900 -0.493 0.000 0.961 162 Y CA -0.478 57.398 58.100 -0.374 0.000 1.100 162 Y CB 1.178 39.554 38.460 -0.139 0.000 1.179 162 Y HN 0.622 nan 8.280 nan 0.000 0.454 163 W N 3.393 124.624 121.300 -0.115 0.000 2.471 163 W HA 0.332 4.973 4.660 -0.033 0.000 0.318 163 W C -0.973 175.446 176.519 -0.167 0.000 1.034 163 W CA -0.871 56.385 57.345 -0.150 0.000 1.224 163 W CB 1.515 30.546 29.460 -0.716 0.000 1.335 163 W HN 0.622 nan 8.180 nan 0.000 0.452 164 H N 2.865 122.140 119.070 0.342 0.000 2.595 164 H HA 0.397 4.934 4.556 -0.031 0.000 0.313 164 H C -0.048 175.520 175.328 0.401 0.000 1.023 164 H CA -0.407 55.765 56.048 0.205 0.000 1.218 164 H CB 1.296 30.938 29.762 -0.199 0.000 1.403 164 H HN 0.178 nan 8.280 nan 0.000 0.477 165 I N 3.097 123.914 120.570 0.412 0.000 2.342 165 I HA 0.342 4.494 4.170 -0.031 0.000 0.291 165 I C 0.238 176.530 176.117 0.293 0.000 1.010 165 I CA -0.319 61.123 61.300 0.237 0.000 1.308 165 I CB 0.870 38.747 38.000 -0.205 0.000 1.400 165 I HN 0.406 nan 8.210 nan 0.000 0.488 166 R N 7.485 128.110 120.500 0.208 0.000 2.500 166 R HA 0.600 4.921 4.340 -0.031 0.000 0.299 166 R C -1.476 174.826 176.300 0.004 0.000 1.038 166 R CA -0.472 55.642 56.100 0.024 0.000 0.903 166 R CB 1.175 31.367 30.300 -0.181 0.000 1.177 166 R HN 0.663 nan 8.270 nan 0.000 0.455 167 L N 1.417 122.634 121.223 -0.010 0.000 2.491 167 L HA 0.524 4.845 4.340 -0.031 0.000 0.264 167 L C 0.376 177.204 176.870 -0.070 0.000 1.053 167 L CA -1.257 53.587 54.840 0.006 0.000 0.858 167 L CB 0.818 42.915 42.059 0.063 0.000 1.519 167 L HN 0.275 nan 8.230 nan 0.000 0.508 168 K N -0.696 119.677 120.400 -0.045 0.000 2.355 168 K HA 0.169 4.470 4.320 -0.031 0.000 0.270 168 K C -0.756 175.833 176.600 -0.018 0.000 1.003 168 K CA -0.471 55.765 56.287 -0.086 0.000 0.957 168 K CB -0.028 32.458 32.500 -0.023 0.000 0.939 168 K HN 0.203 nan 8.250 nan 0.000 0.482 169 Y N 0.693 120.990 120.300 -0.005 0.000 2.810 169 Y HA 0.200 4.731 4.550 -0.031 0.000 0.332 169 Y C 1.874 177.776 175.900 0.004 0.000 1.243 169 Y CA 1.393 59.490 58.100 -0.006 0.000 1.537 169 Y CB -0.355 38.099 38.460 -0.010 0.000 1.265 169 Y HN 0.954 nan 8.280 nan 0.000 0.572 170 G N 1.834 110.746 108.800 0.186 0.000 2.254 170 G HA2 -0.222 3.719 3.960 -0.031 0.000 0.225 170 G HA3 -0.222 3.719 3.960 -0.031 0.000 0.225 170 G C 0.211 175.159 174.900 0.080 0.000 1.003 170 G CA -0.208 44.952 45.100 0.101 0.000 0.622 170 G HN 0.537 nan 8.290 nan 0.000 0.507 171 Q N 0.434 120.285 119.800 0.085 0.000 2.260 171 Q HA 0.701 5.022 4.340 -0.031 0.000 0.242 171 Q C 0.412 176.457 176.000 0.076 0.000 0.932 171 Q CA -0.143 55.703 55.803 0.072 0.000 0.891 171 Q CB 1.013 29.791 28.738 0.067 0.000 1.222 171 Q HN 0.472 nan 8.270 nan 0.000 0.453 172 R N 0.845 121.389 120.500 0.073 0.000 2.919 172 R HA 0.623 4.944 4.340 -0.031 0.000 0.260 172 R C -0.835 175.524 176.300 0.098 0.000 1.067 172 R CA -0.795 55.350 56.100 0.076 0.000 1.003 172 R CB 1.391 31.727 30.300 0.059 0.000 1.192 172 R HN 0.480 nan 8.270 nan 0.000 0.488 173 I N 0.607 121.239 120.570 0.103 0.000 2.389 173 I HA 0.228 4.380 4.170 -0.031 0.000 0.288 173 I C -0.398 175.818 176.117 0.167 0.000 0.999 173 I CA -0.386 60.996 61.300 0.137 0.000 1.129 173 I CB 1.554 39.606 38.000 0.087 0.000 1.288 173 I HN 0.459 nan 8.210 nan 0.000 0.444 174 H N 7.023 126.125 119.070 0.054 0.000 2.597 174 H HA 0.477 5.014 4.556 -0.031 0.000 0.303 174 H C -1.396 173.928 175.328 -0.007 0.000 1.057 174 H CA -0.937 55.119 56.048 0.014 0.000 1.261 174 H CB 1.227 30.988 29.762 -0.003 0.000 1.397 174 H HN 0.454 nan 8.280 nan 0.000 0.461 175 L N 5.211 126.540 121.223 0.178 0.000 2.295 175 L HA 0.339 4.660 4.340 -0.031 0.000 0.285 175 L C -0.755 176.047 176.870 -0.114 0.000 1.035 175 L CA -0.139 54.663 54.840 -0.062 0.000 0.806 175 L CB 1.510 43.522 42.059 -0.077 0.000 1.214 175 L HN 0.699 nan 8.230 nan 0.000 0.426 176 S N 2.815 118.319 115.700 -0.327 0.000 2.549 176 S HA 0.673 5.124 4.470 -0.031 0.000 0.280 176 S C -0.990 173.389 174.600 -0.369 0.000 1.109 176 S CA -0.680 57.386 58.200 -0.224 0.000 0.905 176 S CB 1.153 64.219 63.200 -0.224 0.000 1.081 176 S HN 0.271 nan 8.310 nan 0.000 0.477 177 F N 1.931 121.786 119.950 -0.158 0.000 2.385 177 F HA 0.500 5.007 4.527 -0.033 0.000 0.360 177 F C 1.005 176.754 175.800 -0.086 0.000 1.122 177 F CA -0.983 56.939 58.000 -0.130 0.000 1.090 177 F CB 0.983 39.876 39.000 -0.179 0.000 1.150 177 F HN 0.502 nan 8.300 nan 0.000 0.472 178 L N 1.229 122.467 121.223 0.025 0.000 2.102 178 L HA 0.098 4.419 4.340 -0.031 0.000 0.202 178 L C -0.183 176.733 176.870 0.077 0.000 1.076 178 L CA 1.105 55.948 54.840 0.005 0.000 0.761 178 L CB -0.028 41.982 42.059 -0.082 0.000 0.921 178 L HN 0.477 nan 8.230 nan 0.000 0.444 179 D N -1.825 118.639 120.400 0.107 0.000 2.738 179 D HA 0.513 5.135 4.640 -0.031 0.000 0.237 179 D C -1.461 175.051 176.300 0.353 0.000 1.123 179 D CA -0.227 53.886 54.000 0.189 0.000 0.856 179 D CB 2.617 43.503 40.800 0.143 0.000 1.552 179 D HN -0.188 nan 8.370 nan 0.000 0.480 180 F N 1.763 121.824 119.950 0.185 0.000 2.722 180 F HA 0.330 4.840 4.527 -0.028 0.000 0.336 180 F C -1.834 174.082 175.800 0.193 0.000 1.216 180 F CA -0.539 57.589 58.000 0.213 0.000 1.065 180 F CB 1.666 40.738 39.000 0.119 0.000 1.325 180 F HN 0.165 nan 8.300 nan 0.000 0.524 181 D N 6.626 126.993 120.400 -0.055 0.000 2.318 181 D HA 0.408 5.029 4.640 -0.031 0.000 0.233 181 D C -1.739 174.593 176.300 0.053 0.000 1.348 181 D CA -0.007 54.032 54.000 0.064 0.000 0.983 181 D CB 0.806 41.674 40.800 0.114 0.000 1.416 181 D HN 0.427 nan 8.370 nan 0.000 0.558 182 L N 0.957 122.215 121.223 0.058 0.000 2.286 182 L HA 0.543 4.864 4.340 -0.031 0.000 0.265 182 L C 0.706 177.735 176.870 0.266 0.000 1.012 182 L CA -1.279 53.711 54.840 0.251 0.000 0.818 182 L CB 1.549 43.708 42.059 0.166 0.000 1.337 182 L HN 0.354 nan 8.230 nan 0.000 0.438 183 E N 0.988 121.383 120.200 0.325 0.000 2.502 183 E HA -0.096 4.235 4.350 -0.031 0.000 0.261 183 E C -1.185 175.536 176.600 0.203 0.000 0.974 183 E CA 0.009 56.544 56.400 0.224 0.000 0.936 183 E CB 0.695 30.529 29.700 0.223 0.000 0.926 183 E HN 0.372 nan 8.360 nan 0.000 0.459 184 D N 2.872 123.366 120.400 0.157 0.000 2.168 184 D HA 0.291 4.912 4.640 -0.031 0.000 0.246 184 D C -1.389 174.981 176.300 0.116 0.000 1.050 184 D CA -0.310 53.777 54.000 0.145 0.000 0.857 184 D CB 1.088 41.962 40.800 0.123 0.000 1.169 184 D HN 0.525 nan 8.370 nan 0.000 0.453 185 D N 0.527 120.995 120.400 0.113 0.000 2.623 185 D HA 0.334 4.955 4.640 -0.031 0.000 0.241 185 D C -2.255 174.087 176.300 0.071 0.000 1.241 185 D CA -1.196 52.854 54.000 0.084 0.000 0.788 185 D CB 1.318 42.166 40.800 0.079 0.000 1.413 185 D HN -0.023 nan 8.370 nan 0.000 0.429 186 P HA -0.005 nan 4.420 nan 0.000 0.217 186 P C 1.172 178.489 177.300 0.028 0.000 1.151 186 P CA 1.847 64.969 63.100 0.036 0.000 0.849 186 P CB 0.117 31.833 31.700 0.026 0.000 0.787 187 G N -3.046 105.770 108.800 0.026 0.000 3.277 187 G HA2 0.081 4.023 3.960 -0.031 0.000 0.243 187 G HA3 0.081 4.023 3.960 -0.031 0.000 0.243 187 G C 0.004 174.910 174.900 0.010 0.000 1.107 187 G CA 0.023 45.126 45.100 0.004 0.000 0.771 187 G HN 0.175 nan 8.290 nan 0.000 0.544 188 c N 0.366 119.003 118.600 0.063 0.000 4.167 188 c HA -0.149 4.402 4.570 -0.031 0.000 0.302 188 c C 2.008 176.180 174.090 0.137 0.000 1.384 188 c CA 0.305 56.709 56.329 0.126 0.000 2.041 188 c CB -2.510 40.087 42.510 0.144 0.000 1.303 188 c HN 0.551 nan 8.230 nan 0.000 0.718 189 L N -0.877 120.410 121.223 0.107 0.000 2.418 189 L HA 0.023 4.344 4.340 -0.031 0.000 0.218 189 L C 2.358 179.332 176.870 0.174 0.000 1.125 189 L CA 1.403 56.303 54.840 0.100 0.000 0.835 189 L CB -0.480 41.611 42.059 0.053 0.000 0.953 189 L HN 0.673 nan 8.230 nan 0.000 0.454 190 A N -0.425 122.502 122.820 0.179 0.000 1.908 190 A HA 0.074 4.375 4.320 -0.031 0.000 0.217 190 A C 0.225 177.897 177.584 0.147 0.000 1.378 190 A CA 0.597 52.723 52.037 0.149 0.000 0.613 190 A CB -0.038 19.036 19.000 0.123 0.000 1.053 190 A HN 0.189 nan 8.150 nan 0.000 0.484 191 D N -1.327 119.176 120.400 0.171 0.000 2.248 191 D HA 0.604 5.225 4.640 -0.031 0.000 0.246 191 D C -1.056 175.387 176.300 0.238 0.000 1.027 191 D CA 0.138 54.181 54.000 0.072 0.000 0.853 191 D CB 1.425 42.319 40.800 0.157 0.000 1.243 191 D HN 0.439 nan 8.370 nan 0.000 0.462 192 Y N -2.089 118.297 120.300 0.144 0.000 2.624 192 Y HA 0.631 5.163 4.550 -0.030 0.000 0.334 192 Y C -1.724 174.391 175.900 0.358 0.000 1.155 192 Y CA -1.327 56.922 58.100 0.248 0.000 1.046 192 Y CB 0.695 39.248 38.460 0.156 0.000 1.316 192 Y HN 0.076 nan 8.280 nan 0.000 0.457 193 V N 2.250 122.540 119.914 0.626 0.000 2.384 193 V HA 0.388 4.489 4.120 -0.031 0.000 0.287 193 V C -0.499 175.891 176.094 0.493 0.000 1.020 193 V CA -0.735 61.870 62.300 0.509 0.000 0.850 193 V CB 1.304 33.342 31.823 0.357 0.000 0.987 193 V HN 0.804 nan 8.190 nan 0.000 0.436 194 E N 3.929 124.397 120.200 0.447 0.000 2.191 194 E HA 0.598 4.929 4.350 -0.031 0.000 0.278 194 E C -1.294 175.423 176.600 0.194 0.000 0.972 194 E CA -0.702 55.859 56.400 0.267 0.000 0.804 194 E CB 2.394 32.318 29.700 0.373 0.000 1.110 194 E HN 0.468 nan 8.360 nan 0.000 0.394 195 I N 2.712 123.259 120.570 -0.038 0.000 2.433 195 I HA 0.252 4.403 4.170 -0.031 0.000 0.292 195 I C -1.145 174.806 176.117 -0.278 0.000 1.001 195 I CA -0.419 60.880 61.300 -0.002 0.000 1.119 195 I CB 0.862 38.920 38.000 0.097 0.000 1.289 195 I HN 0.401 nan 8.210 nan 0.000 0.438 196 Y N 3.117 123.468 120.300 0.085 0.000 2.376 196 Y HA 0.295 4.826 4.550 -0.031 0.000 0.340 196 Y C 0.159 176.128 175.900 0.115 0.000 0.965 196 Y CA -0.922 57.246 58.100 0.113 0.000 1.078 196 Y CB 1.474 40.038 38.460 0.172 0.000 1.193 196 Y HN 0.462 nan 8.280 nan 0.000 0.452 197 D N 2.410 122.945 120.400 0.225 0.000 2.934 197 D HA 0.230 4.851 4.640 -0.031 0.000 0.237 197 D C -0.535 175.906 176.300 0.234 0.000 1.158 197 D CA 0.260 54.371 54.000 0.185 0.000 0.971 197 D CB -0.253 40.619 40.800 0.119 0.000 1.123 197 D HN 0.547 nan 8.370 nan 0.000 0.467 198 S N -0.437 115.437 115.700 0.290 0.000 2.683 198 S HA 0.136 4.587 4.470 -0.031 0.000 0.269 198 S C -0.305 174.518 174.600 0.372 0.000 1.165 198 S CA -0.801 57.581 58.200 0.304 0.000 0.840 198 S CB 0.159 63.557 63.200 0.331 0.000 1.169 198 S HN -0.002 nan 8.310 nan 0.000 0.490 199 Y N 2.100 122.519 120.300 0.198 0.000 2.468 199 Y HA 0.312 4.844 4.550 -0.031 0.000 0.268 199 Y C -0.070 175.988 175.900 0.263 0.000 1.177 199 Y CA -0.089 58.142 58.100 0.220 0.000 1.265 199 Y CB -0.347 38.204 38.460 0.152 0.000 1.103 199 Y HN 0.862 nan 8.280 nan 0.000 0.522 200 D N -2.514 118.015 120.400 0.216 0.000 2.614 200 D HA 0.146 4.768 4.640 -0.031 0.000 0.264 200 D C -0.500 175.720 176.300 -0.133 0.000 1.092 200 D CA -0.659 53.388 54.000 0.077 0.000 1.071 200 D CB 0.372 41.224 40.800 0.085 0.000 1.443 200 D HN 0.016 nan 8.370 nan 0.000 0.528 201 D N -0.238 119.962 120.400 -0.333 0.000 2.561 201 D HA 0.088 4.709 4.640 -0.031 0.000 0.232 201 D C 0.261 175.987 176.300 -0.956 0.000 1.198 201 D CA -0.271 53.087 54.000 -1.071 0.000 0.826 201 D CB 0.256 40.780 40.800 -0.460 0.000 0.992 201 D HN 0.183 nan 8.370 nan 0.000 0.490 202 V N -0.588 119.033 119.914 -0.488 0.000 3.058 202 V HA 0.123 4.225 4.120 -0.031 0.000 0.233 202 V C 0.168 176.168 176.094 -0.157 0.000 1.255 202 V CA 0.366 62.483 62.300 -0.305 0.000 1.267 202 V CB -0.099 31.474 31.823 -0.418 0.000 1.049 202 V HN 0.213 nan 8.190 nan 0.000 0.486 203 H N -0.157 119.002 119.070 0.148 0.000 2.472 203 H HA 0.573 5.111 4.556 -0.031 0.000 0.335 203 H C 1.081 176.617 175.328 0.347 0.000 1.136 203 H CA 0.358 56.536 56.048 0.216 0.000 1.264 203 H CB 1.040 30.891 29.762 0.149 0.000 1.486 203 H HN 0.359 nan 8.280 nan 0.000 0.517 204 G N 2.242 111.285 108.800 0.405 0.000 2.273 204 G HA2 -0.318 3.623 3.960 -0.031 0.000 0.280 204 G HA3 -0.318 3.623 3.960 -0.031 0.000 0.280 204 G C -0.006 175.066 174.900 0.287 0.000 1.047 204 G CA 0.044 45.327 45.100 0.306 0.000 0.869 204 G HN 0.619 nan 8.290 nan 0.000 0.502 205 F N 0.505 120.543 119.950 0.147 0.000 2.569 205 F HA 0.294 4.802 4.527 -0.032 0.000 0.395 205 F C 1.471 177.170 175.800 -0.169 0.000 1.028 205 F CA 0.817 58.683 58.000 -0.223 0.000 1.158 205 F CB 0.976 39.866 39.000 -0.183 0.000 1.023 205 F HN 0.316 nan 8.300 nan 0.000 0.547 206 V N 5.466 124.894 119.914 -0.810 0.000 2.795 206 V HA 0.609 4.710 4.120 -0.031 0.000 0.243 206 V C 0.716 176.231 176.094 -0.965 0.000 1.069 206 V CA 1.287 63.217 62.300 -0.616 0.000 1.089 206 V CB -0.169 31.511 31.823 -0.239 0.000 0.756 206 V HN 1.064 nan 8.190 nan 0.000 0.471 207 G N -0.106 107.810 108.800 -1.474 0.000 2.489 207 G HA2 0.525 4.466 3.960 -0.031 0.000 0.291 207 G HA3 0.525 4.466 3.960 -0.031 0.000 0.291 207 G C -1.628 172.602 174.900 -1.117 0.000 1.487 207 G CA -0.783 43.526 45.100 -1.318 0.000 0.795 207 G HN 0.460 nan 8.290 nan 0.000 0.513 208 R N 0.046 120.008 120.500 -0.896 0.000 2.513 208 R HA 0.701 5.022 4.340 -0.031 0.000 0.301 208 R C -1.662 174.254 176.300 -0.640 0.000 0.968 208 R CA -0.745 55.070 56.100 -0.475 0.000 0.872 208 R CB 1.129 31.359 30.300 -0.118 0.000 1.177 208 R HN 0.519 nan 8.270 nan 0.000 0.444 209 Y N 3.325 123.681 120.300 0.093 0.000 2.425 209 Y HA 0.551 5.082 4.550 -0.031 0.000 0.344 209 Y C 0.224 176.353 175.900 0.381 0.000 0.969 209 Y CA -0.591 57.533 58.100 0.041 0.000 1.052 209 Y CB 1.757 39.986 38.460 -0.385 0.000 1.215 209 Y HN 0.834 nan 8.280 nan 0.000 0.451 210 c N -0.540 118.368 118.600 0.514 0.000 3.275 210 c HA 1.012 5.563 4.570 -0.031 0.000 0.373 210 c C 0.630 175.026 174.090 0.509 0.000 1.934 210 c CA -0.487 56.197 56.329 0.593 0.000 1.228 210 c CB 1.260 43.999 42.510 0.382 0.000 2.317 210 c HN 1.594 nan 8.230 nan 0.000 0.437 211 G N 1.244 110.260 108.800 0.360 0.000 2.698 211 G HA2 0.041 3.982 3.960 -0.031 0.000 0.233 211 G HA3 0.041 3.982 3.960 -0.031 0.000 0.233 211 G C -0.288 174.804 174.900 0.320 0.000 1.352 211 G CA 0.982 46.245 45.100 0.271 0.000 0.879 211 G HN 1.844 nan 8.290 nan 0.000 0.567 212 D N -0.082 120.457 120.400 0.231 0.000 2.402 212 D HA 0.182 4.804 4.640 -0.031 0.000 0.216 212 D C 0.569 176.984 176.300 0.191 0.000 1.128 212 D CA 0.265 54.398 54.000 0.222 0.000 0.833 212 D CB 0.083 40.969 40.800 0.142 0.000 0.971 212 D HN 0.691 nan 8.370 nan 0.000 0.503 213 E N 0.586 120.878 120.200 0.153 0.000 2.338 213 E HA 0.259 4.590 4.350 -0.031 0.000 0.272 213 E C -0.140 176.434 176.600 -0.043 0.000 1.029 213 E CA -0.527 55.899 56.400 0.042 0.000 0.872 213 E CB 1.664 31.359 29.700 -0.009 0.000 1.015 213 E HN 0.205 nan 8.360 nan 0.000 0.417 214 L N 5.921 127.091 121.223 -0.088 0.000 2.369 214 L HA 0.186 4.507 4.340 -0.031 0.000 0.279 214 L C -2.020 174.556 176.870 -0.489 0.000 1.108 214 L CA -1.820 52.888 54.840 -0.220 0.000 0.852 214 L CB 0.095 42.113 42.059 -0.069 0.000 1.169 214 L HN 0.259 nan 8.230 nan 0.000 0.452 215 P HA 0.047 nan 4.420 nan 0.000 0.269 215 P C -0.876 175.952 177.300 -0.786 0.000 1.209 215 P CA -0.400 61.940 63.100 -1.267 0.000 0.776 215 P CB 0.434 30.572 31.700 -2.605 0.000 0.876 216 D N 1.295 121.413 120.400 -0.469 0.000 2.378 216 D HA 0.030 4.651 4.640 -0.031 0.000 0.238 216 D C 0.017 176.270 176.300 -0.078 0.000 1.180 216 D CA 0.279 54.160 54.000 -0.199 0.000 0.895 216 D CB 0.076 40.799 40.800 -0.129 0.000 1.192 216 D HN 0.320 nan 8.370 nan 0.000 0.438 217 D N 0.189 120.618 120.400 0.049 0.000 2.478 217 D HA 0.101 4.723 4.640 -0.031 0.000 0.234 217 D C 0.083 176.444 176.300 0.103 0.000 1.154 217 D CA 0.471 54.560 54.000 0.149 0.000 0.874 217 D CB 0.411 41.332 40.800 0.202 0.000 1.198 217 D HN 0.197 nan 8.370 nan 0.000 0.455 218 I N 2.316 122.973 120.570 0.145 0.000 2.436 218 I HA 0.331 4.482 4.170 -0.031 0.000 0.289 218 I C -0.233 175.937 176.117 0.089 0.000 1.010 218 I CA -0.708 60.647 61.300 0.092 0.000 1.098 218 I CB 1.374 39.436 38.000 0.103 0.000 1.266 218 I HN 0.076 nan 8.210 nan 0.000 0.434 219 I N 5.224 125.813 120.570 0.032 0.000 2.378 219 I HA 0.234 4.385 4.170 -0.031 0.000 0.291 219 I C 0.488 176.625 176.117 0.033 0.000 0.992 219 I CA -0.247 61.064 61.300 0.019 0.000 1.154 219 I CB 1.917 39.881 38.000 -0.060 0.000 1.315 219 I HN 0.608 nan 8.210 nan 0.000 0.448 220 S N 2.261 117.995 115.700 0.055 0.000 2.592 220 S HA 0.140 4.591 4.470 -0.031 0.000 0.271 220 S C 1.098 175.729 174.600 0.052 0.000 1.326 220 S CA -0.047 58.191 58.200 0.063 0.000 1.024 220 S CB 1.221 64.470 63.200 0.081 0.000 0.921 220 S HN 0.790 nan 8.310 nan 0.000 0.527 221 T N -0.655 113.933 114.554 0.056 0.000 3.081 221 T HA 0.397 4.728 4.350 -0.031 0.000 0.255 221 T C 0.853 175.586 174.700 0.055 0.000 1.113 221 T CA 0.273 62.401 62.100 0.047 0.000 1.082 221 T CB -0.435 68.459 68.868 0.044 0.000 0.939 221 T HN 0.975 nan 8.240 nan 0.000 0.506 222 G N 1.437 110.280 108.800 0.072 0.000 3.086 222 G HA2 0.406 4.347 3.960 -0.031 0.000 0.282 222 G HA3 0.406 4.347 3.960 -0.031 0.000 0.282 222 G C -0.032 174.923 174.900 0.092 0.000 1.343 222 G CA -0.349 44.800 45.100 0.082 0.000 0.895 222 G HN 0.187 nan 8.290 nan 0.000 0.557 223 N N -0.722 118.041 118.700 0.105 0.000 2.449 223 N HA 0.000 4.721 4.740 -0.031 0.000 0.191 223 N C 0.308 175.858 175.510 0.066 0.000 1.161 223 N CA 0.505 53.605 53.050 0.084 0.000 0.863 223 N CB 0.259 38.797 38.487 0.085 0.000 0.980 223 N HN 0.577 nan 8.380 nan 0.000 0.458 224 V N -2.798 117.179 119.914 0.105 0.000 2.735 224 V HA 0.739 4.841 4.120 -0.031 0.000 0.310 224 V C -0.536 175.681 176.094 0.206 0.000 1.061 224 V CA -1.068 61.335 62.300 0.171 0.000 0.913 224 V CB 1.935 33.884 31.823 0.211 0.000 1.005 224 V HN 0.105 nan 8.190 nan 0.000 0.428 225 M N 2.905 122.651 119.600 0.244 0.000 2.413 225 M HA 0.688 5.149 4.480 -0.031 0.000 0.287 225 M C -1.369 175.069 176.300 0.229 0.000 1.186 225 M CA 0.062 55.486 55.300 0.207 0.000 0.927 225 M CB 2.640 35.309 32.600 0.115 0.000 1.715 225 M HN 0.895 nan 8.290 nan 0.000 0.478 226 T N 4.471 119.161 114.554 0.227 0.000 2.848 226 T HA 0.697 5.028 4.350 -0.031 0.000 0.285 226 T C -1.317 173.513 174.700 0.216 0.000 0.995 226 T CA -0.511 61.672 62.100 0.139 0.000 0.970 226 T CB 1.263 70.180 68.868 0.081 0.000 0.976 226 T HN 0.436 nan 8.240 nan 0.000 0.441 227 L N 3.151 124.478 121.223 0.173 0.000 2.341 227 L HA 0.601 4.922 4.340 -0.031 0.000 0.278 227 L C 0.037 177.054 176.870 0.244 0.000 1.005 227 L CA -0.395 54.601 54.840 0.260 0.000 0.818 227 L CB 1.589 43.810 42.059 0.271 0.000 1.259 227 L HN 0.429 nan 8.230 nan 0.000 0.418 228 K N 3.147 123.677 120.400 0.217 0.000 2.413 228 K HA 0.462 4.763 4.320 -0.031 0.000 0.257 228 K C -1.729 174.969 176.600 0.164 0.000 0.946 228 K CA -0.575 55.698 56.287 -0.024 0.000 0.823 228 K CB 1.339 33.728 32.500 -0.185 0.000 1.109 228 K HN 0.397 nan 8.250 nan 0.000 0.427 229 F N 5.772 125.701 119.950 -0.035 0.000 2.436 229 F HA 0.549 5.057 4.527 -0.031 0.000 0.340 229 F C -1.684 173.954 175.800 -0.270 0.000 1.113 229 F CA -1.075 56.909 58.000 -0.027 0.000 1.022 229 F CB 0.951 40.160 39.000 0.350 0.000 1.128 229 F HN 0.466 nan 8.300 nan 0.000 0.466 230 L N 5.734 126.249 121.223 -1.180 0.000 2.436 230 L HA 0.608 4.930 4.340 -0.031 0.000 0.268 230 L C -1.135 174.974 176.870 -1.268 0.000 0.974 230 L CA -0.309 53.794 54.840 -1.228 0.000 0.826 230 L CB 1.951 43.447 42.059 -0.938 0.000 1.291 230 L HN 0.771 nan 8.230 nan 0.000 0.406 231 S N 1.315 116.418 115.700 -0.994 0.000 2.501 231 S HA 0.615 5.066 4.470 -0.031 0.000 0.301 231 S C -0.593 173.879 174.600 -0.213 0.000 1.096 231 S CA -0.868 57.056 58.200 -0.459 0.000 1.063 231 S CB 1.687 64.767 63.200 -0.200 0.000 1.042 231 S HN 0.682 nan 8.310 nan 0.000 0.494 232 D N 1.874 122.231 120.400 -0.071 0.000 2.430 232 D HA 0.394 5.015 4.640 -0.031 0.000 0.285 232 D C 1.349 177.658 176.300 0.014 0.000 1.210 232 D CA -0.291 53.696 54.000 -0.021 0.000 1.080 232 D CB -0.201 40.609 40.800 0.017 0.000 1.134 232 D HN 0.591 nan 8.370 nan 0.000 0.562 233 A N -1.064 121.769 122.820 0.021 0.000 2.119 233 A HA 0.211 4.513 4.320 -0.031 0.000 0.216 233 A C 0.870 178.474 177.584 0.033 0.000 1.152 233 A CA 1.016 53.067 52.037 0.023 0.000 0.708 233 A CB -0.581 18.430 19.000 0.018 0.000 0.805 233 A HN 0.640 nan 8.150 nan 0.000 0.460 234 S N -2.426 113.300 115.700 0.044 0.000 2.588 234 S HA 0.574 5.025 4.470 -0.031 0.000 0.275 234 S C -0.681 173.953 174.600 0.058 0.000 1.130 234 S CA -0.203 58.022 58.200 0.041 0.000 0.855 234 S CB 1.459 64.678 63.200 0.032 0.000 1.116 234 S HN 1.259 nan 8.310 nan 0.000 0.472 235 V N 0.298 120.234 119.914 0.037 0.000 3.480 235 V HA -0.075 4.026 4.120 -0.031 0.000 0.494 235 V C 0.366 176.477 176.094 0.028 0.000 0.682 235 V CA 0.809 63.126 62.300 0.029 0.000 2.039 235 V CB -2.179 29.675 31.823 0.052 0.000 2.474 235 V HN 1.601 nan 8.190 nan 0.000 0.505 236 T N 1.641 116.134 114.554 -0.102 0.000 2.910 236 T HA 1.037 5.368 4.350 -0.031 0.000 0.287 236 T C -0.141 174.299 174.700 -0.434 0.000 1.050 236 T CA -0.088 61.765 62.100 -0.411 0.000 1.011 236 T CB 2.698 71.264 68.868 -0.502 0.000 1.195 236 T HN 2.424 nan 8.240 nan 0.000 0.540 237 A N -0.269 122.063 122.820 -0.814 0.000 2.533 237 A HA 0.849 5.151 4.320 -0.031 0.000 0.293 237 A C 1.317 178.724 177.584 -0.295 0.000 1.228 237 A CA -0.322 51.526 52.037 -0.316 0.000 0.689 237 A CB 0.271 19.273 19.000 0.003 0.000 1.303 237 A HN 1.265 nan 8.150 nan 0.000 0.444 238 G N -0.803 107.953 108.800 -0.073 0.000 2.450 238 G HA2 0.391 4.332 3.960 -0.031 0.000 0.220 238 G HA3 0.391 4.332 3.960 -0.031 0.000 0.220 238 G C 1.389 176.347 174.900 0.098 0.000 1.130 238 G CA 1.767 46.844 45.100 -0.039 0.000 0.760 238 G HN 2.543 nan 8.290 nan 0.000 0.557 239 G N -0.833 108.105 108.800 0.231 0.000 2.466 239 G HA2 0.285 4.226 3.960 -0.031 0.000 0.218 239 G HA3 0.285 4.226 3.960 -0.031 0.000 0.218 239 G C -0.182 174.758 174.900 0.067 0.000 1.237 239 G CA -0.095 45.103 45.100 0.162 0.000 0.954 239 G HN 1.434 nan 8.290 nan 0.000 0.580 240 F N -1.996 117.905 119.950 -0.080 0.000 2.668 240 F HA 0.860 5.370 4.527 -0.028 0.000 0.309 240 F C -0.682 174.751 175.800 -0.612 0.000 1.117 240 F CA -1.157 56.690 58.000 -0.255 0.000 0.951 240 F CB 1.675 40.554 39.000 -0.202 0.000 1.323 240 F HN 0.594 nan 8.300 nan 0.000 0.451 241 Q N 2.274 121.907 119.800 -0.278 0.000 2.292 241 Q HA 0.662 4.983 4.340 -0.031 0.000 0.270 241 Q C -1.517 174.383 176.000 -0.167 0.000 1.024 241 Q CA -0.580 55.011 55.803 -0.353 0.000 0.768 241 Q CB 3.035 31.444 28.738 -0.549 0.000 1.250 241 Q HN 0.677 nan 8.270 nan 0.000 0.447 242 I N 2.123 122.557 120.570 -0.226 0.000 2.436 242 I HA 0.413 4.565 4.170 -0.031 0.000 0.289 242 I C -0.442 175.380 176.117 -0.491 0.000 1.010 242 I CA -0.726 60.317 61.300 -0.428 0.000 1.098 242 I CB 1.756 39.408 38.000 -0.580 0.000 1.266 242 I HN 0.287 nan 8.210 nan 0.000 0.434 243 K N 6.247 126.355 120.400 -0.486 0.000 2.138 243 K HA 0.478 4.780 4.320 -0.031 0.000 0.263 243 K C -1.489 174.852 176.600 -0.432 0.000 0.965 243 K CA -0.529 55.459 56.287 -0.498 0.000 0.868 243 K CB 1.433 33.687 32.500 -0.410 0.000 1.083 243 K HN 0.557 nan 8.250 nan 0.000 0.443 244 Y N 0.611 120.598 120.300 -0.522 0.000 2.485 244 Y HA 0.698 5.229 4.550 -0.032 0.000 0.345 244 Y C -1.577 174.157 175.900 -0.276 0.000 0.998 244 Y CA -1.156 56.729 58.100 -0.359 0.000 1.059 244 Y CB 1.586 39.873 38.460 -0.288 0.000 1.234 244 Y HN 0.208 nan 8.280 nan 0.000 0.461 245 V N 2.981 122.836 119.914 -0.098 0.000 2.888 245 V HA 0.841 4.942 4.120 -0.031 0.000 0.309 245 V C -0.432 175.725 176.094 0.105 0.000 1.114 245 V CA -0.627 61.604 62.300 -0.116 0.000 0.940 245 V CB 1.536 33.253 31.823 -0.177 0.000 1.021 245 V HN 1.362 nan 8.190 nan 0.000 0.426 246 A N 7.523 130.405 122.820 0.103 0.000 2.498 246 A HA 0.607 4.908 4.320 -0.031 0.000 0.239 246 A C -0.121 177.516 177.584 0.087 0.000 1.068 246 A CA 0.255 52.365 52.037 0.122 0.000 0.766 246 A CB -0.039 19.021 19.000 0.100 0.000 1.003 246 A HN 0.888 nan 8.150 nan 0.000 0.497 247 M N 2.641 122.295 119.600 0.090 0.000 2.253 247 M HA 0.295 4.756 4.480 -0.031 0.000 0.314 247 M C -1.200 175.132 176.300 0.054 0.000 1.019 247 M CA -0.552 54.789 55.300 0.067 0.000 0.932 247 M CB 1.803 34.443 32.600 0.066 0.000 1.606 247 M HN 0.577 nan 8.290 nan 0.000 0.430 248 D N 4.547 124.972 120.400 0.041 0.000 2.225 248 D HA 0.482 5.103 4.640 -0.031 0.000 0.249 248 D C -1.717 174.600 176.300 0.029 0.000 1.052 248 D CA -0.586 53.435 54.000 0.036 0.000 0.909 248 D CB 1.121 41.938 40.800 0.029 0.000 1.186 248 D HN 0.452 nan 8.370 nan 0.000 0.431 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.114 63.100 0.023 0.000 0.800 249 P CB 0.000 31.715 31.700 0.025 0.000 0.726