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 3co5_1_A DATA FIRST_RESID 137 DATA SEQUENCE GNSAAIQEXN REVEAAAKRT SPVFLTGEAG SPFETVARYF HKNGTPWVSP DATA SEQUENCE ARVEYLIDXP XELLQKAEGG VLYVGDIAQY SRNIQTGITF IIGKAERCRV DATA SEQUENCE RVIASCSYAA GSDXXSCEEK LAGLFSESVV RIPPLS 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 137 G C 0.000 174.896 174.900 -0.006 0.000 0.946 137 G CA 0.000 45.101 45.100 0.002 0.000 0.502 138 N N -0.757 117.940 118.700 -0.004 0.000 2.209 138 N HA 0.277 5.018 4.740 0.002 0.000 0.249 138 N C 0.987 176.495 175.510 -0.004 0.000 1.146 138 N CA 0.700 53.746 53.050 -0.008 0.000 0.800 138 N CB 0.545 39.027 38.487 -0.008 0.000 1.521 138 N HN 0.421 nan 8.380 nan 0.000 0.498 139 S N -0.233 115.467 115.700 0.001 0.000 2.625 139 S HA 0.524 4.995 4.470 0.002 0.000 0.258 139 S C 1.367 175.971 174.600 0.006 0.000 1.256 139 S CA 0.157 58.359 58.200 0.003 0.000 0.983 139 S CB 0.500 63.703 63.200 0.005 0.000 1.032 139 S HN 0.412 nan 8.310 nan 0.000 0.572 140 A N 0.264 123.089 122.820 0.008 0.000 2.016 140 A HA 0.312 4.633 4.320 0.002 0.000 0.217 140 A C 2.185 179.780 177.584 0.017 0.000 1.162 140 A CA 1.380 53.423 52.037 0.011 0.000 0.662 140 A CB -1.190 17.816 19.000 0.010 0.000 0.812 140 A HN 0.947 nan 8.150 nan 0.000 0.450 141 A N -0.103 122.730 122.820 0.020 0.000 1.970 141 A HA 0.083 4.404 4.320 0.002 0.000 0.216 141 A C 2.054 179.658 177.584 0.034 0.000 1.170 141 A CA 1.070 53.124 52.037 0.029 0.000 0.645 141 A CB -0.415 18.602 19.000 0.029 0.000 0.816 141 A HN 0.434 nan 8.150 nan 0.000 0.447 142 I N -0.439 120.148 120.570 0.027 0.000 2.142 142 I HA -0.273 3.898 4.170 0.002 0.000 0.240 142 I C 2.676 178.811 176.117 0.029 0.000 1.078 142 I CA 1.272 62.591 61.300 0.032 0.000 1.343 142 I CB -0.569 37.445 38.000 0.022 0.000 1.046 142 I HN 0.405 nan 8.210 nan 0.000 0.405 143 Q N 0.580 120.390 119.800 0.017 0.000 2.103 143 Q HA -0.228 4.113 4.340 0.002 0.000 0.213 143 Q C 1.251 177.264 176.000 0.021 0.000 1.008 143 Q CA 1.436 57.245 55.803 0.011 0.000 0.879 143 Q CB -0.532 28.210 28.738 0.008 0.000 0.946 143 Q HN 0.461 nan 8.270 nan 0.000 0.413 147 R N 2.187 122.710 120.500 0.039 0.000 2.091 147 R HA 0.039 4.380 4.340 0.002 0.000 0.238 147 R C 1.649 177.991 176.300 0.070 0.000 1.136 147 R CA 1.857 57.983 56.100 0.043 0.000 0.959 147 R CB -0.055 30.268 30.300 0.038 0.000 0.856 147 R HN 0.386 nan 8.270 nan 0.000 0.437 148 E N -0.760 119.496 120.200 0.094 0.000 2.150 148 E HA -0.132 4.219 4.350 0.002 0.000 0.193 148 E C 1.915 178.625 176.600 0.184 0.000 0.985 148 E CA 1.354 57.830 56.400 0.127 0.000 0.814 148 E CB 0.004 29.785 29.700 0.136 0.000 0.752 148 E HN 0.147 nan 8.360 nan 0.000 0.466 149 V N 1.757 121.786 119.914 0.192 0.000 2.358 149 V HA -0.239 3.882 4.120 0.002 0.000 0.246 149 V C 2.056 178.253 176.094 0.171 0.000 1.047 149 V CA 1.882 64.325 62.300 0.238 0.000 1.035 149 V CB -0.456 31.446 31.823 0.131 0.000 0.658 149 V HN 0.207 nan 8.190 nan 0.000 0.452 150 E N 0.317 120.567 120.200 0.084 0.000 2.072 150 E HA -0.157 4.194 4.350 0.002 0.000 0.191 150 E C 2.317 178.971 176.600 0.091 0.000 0.985 150 E CA 1.252 57.686 56.400 0.057 0.000 0.801 150 E CB -0.352 29.361 29.700 0.021 0.000 0.750 150 E HN 0.590 nan 8.360 nan 0.000 0.452 151 A N 1.281 124.159 122.820 0.097 0.000 1.933 151 A HA -0.096 4.225 4.320 0.002 0.000 0.218 151 A C 2.330 179.984 177.584 0.118 0.000 1.175 151 A CA 1.637 53.727 52.037 0.089 0.000 0.628 151 A CB -0.500 18.544 19.000 0.074 0.000 0.814 151 A HN 0.292 nan 8.150 nan 0.000 0.444 152 A N -0.302 122.630 122.820 0.186 0.000 1.929 152 A HA 0.302 4.623 4.320 0.002 0.000 0.216 152 A C 2.423 180.188 177.584 0.301 0.000 1.176 152 A CA 1.545 53.714 52.037 0.221 0.000 0.628 152 A CB -0.882 18.287 19.000 0.283 0.000 0.816 152 A HN 1.037 nan 8.150 nan 0.000 0.444 153 A N 0.141 123.185 122.820 0.373 0.000 2.076 153 A HA -0.157 4.164 4.320 0.002 0.000 0.220 153 A C 1.850 179.542 177.584 0.180 0.000 1.160 153 A CA 1.704 53.934 52.037 0.322 0.000 0.653 153 A CB -0.427 18.664 19.000 0.152 0.000 0.801 153 A HN 0.535 nan 8.150 nan 0.000 0.455 154 K N -0.547 119.929 120.400 0.126 0.000 2.551 154 K HA 0.081 4.402 4.320 0.002 0.000 0.192 154 K C 0.214 176.851 176.600 0.062 0.000 1.027 154 K CA 0.259 56.592 56.287 0.077 0.000 1.059 154 K CB 0.083 32.618 32.500 0.057 0.000 0.831 154 K HN 0.483 nan 8.250 nan 0.000 0.508 155 R N -1.419 119.123 120.500 0.069 0.000 2.869 155 R HA 0.220 4.561 4.340 0.002 0.000 0.263 155 R C 0.617 176.934 176.300 0.028 0.000 1.066 155 R CA -0.499 55.624 56.100 0.038 0.000 0.960 155 R CB 1.151 31.466 30.300 0.025 0.000 1.221 155 R HN -0.008 nan 8.270 nan 0.000 0.474 156 T N -3.465 111.094 114.554 0.009 0.000 3.003 156 T HA 0.087 4.438 4.350 0.002 0.000 0.261 156 T C 0.660 175.346 174.700 -0.023 0.000 1.003 156 T CA -0.217 61.883 62.100 -0.001 0.000 0.917 156 T CB 0.133 69.003 68.868 0.002 0.000 1.084 156 T HN 0.501 nan 8.240 nan 0.000 0.522 157 S N 2.095 117.781 115.700 -0.024 0.000 2.624 157 S HA 0.555 5.026 4.470 0.002 0.000 0.263 157 S C -2.747 171.814 174.600 -0.065 0.000 1.287 157 S CA -1.200 56.984 58.200 -0.026 0.000 0.990 157 S CB 0.054 63.251 63.200 -0.005 0.000 0.950 157 S HN 0.103 nan 8.310 nan 0.000 0.561 158 P HA 0.258 nan 4.420 nan 0.000 0.269 158 P C -1.129 176.040 177.300 -0.218 0.000 1.217 158 P CA -0.362 62.624 63.100 -0.190 0.000 0.783 158 P CB 0.312 31.899 31.700 -0.189 0.000 0.898 159 V N 2.678 122.350 119.914 -0.402 0.000 2.540 159 V HA 0.441 4.562 4.120 0.002 0.000 0.302 159 V C -0.532 175.326 176.094 -0.392 0.000 1.035 159 V CA -0.291 61.812 62.300 -0.328 0.000 0.873 159 V CB 1.119 32.595 31.823 -0.579 0.000 0.992 159 V HN 0.330 nan 8.190 nan 0.000 0.428 160 F N 4.622 124.597 119.950 0.042 0.000 2.460 160 F HA 0.632 5.161 4.527 0.002 0.000 0.341 160 F C -0.114 175.774 175.800 0.147 0.000 1.130 160 F CA -0.545 57.528 58.000 0.122 0.000 0.962 160 F CB 1.558 40.699 39.000 0.235 0.000 1.171 160 F HN 0.200 nan 8.300 nan 0.000 0.436 161 L N 3.046 124.441 121.223 0.287 0.000 2.295 161 L HA 0.668 5.009 4.340 0.002 0.000 0.285 161 L C 0.145 177.212 176.870 0.329 0.000 1.035 161 L CA -0.396 54.633 54.840 0.315 0.000 0.806 161 L CB 1.721 43.993 42.059 0.355 0.000 1.214 161 L HN 0.519 nan 8.230 nan 0.000 0.426 162 T N 1.402 116.175 114.554 0.365 0.000 2.907 162 T HA 0.890 5.241 4.350 0.002 0.000 0.292 162 T C -0.371 174.567 174.700 0.395 0.000 1.043 162 T CA -0.187 62.142 62.100 0.382 0.000 1.003 162 T CB 1.921 70.998 68.868 0.349 0.000 1.084 162 T HN 0.934 nan 8.240 nan 0.000 0.483 163 G N 1.805 110.755 108.800 0.249 0.000 2.316 163 G HA2 0.409 4.370 3.960 0.002 0.000 0.296 163 G HA3 0.409 4.370 3.960 0.002 0.000 0.296 163 G C -1.294 173.137 174.900 -0.782 0.000 1.399 163 G CA -0.677 44.347 45.100 -0.127 0.000 0.833 163 G HN 0.894 nan 8.290 nan 0.000 0.565 164 E N 0.059 119.839 120.200 -0.700 0.000 2.392 164 E HA 0.561 4.912 4.350 0.002 0.000 0.259 164 E C 0.657 177.095 176.600 -0.271 0.000 1.108 164 E CA -0.084 55.950 56.400 -0.610 0.000 0.916 164 E CB 1.189 30.779 29.700 -0.184 0.000 0.989 164 E HN 1.213 nan 8.360 nan 0.000 0.432 165 A N 1.589 124.334 122.820 -0.124 0.000 2.584 165 A HA 0.338 4.659 4.320 0.002 0.000 0.239 165 A C 1.293 178.853 177.584 -0.040 0.000 1.043 165 A CA 0.646 52.687 52.037 0.007 0.000 0.756 165 A CB -1.003 18.011 19.000 0.023 0.000 0.963 165 A HN 1.330 nan 8.150 nan 0.000 0.511 166 G N 1.901 110.691 108.800 -0.017 0.000 2.141 166 G HA2 -0.178 3.783 3.960 0.002 0.000 0.231 166 G HA3 -0.178 3.783 3.960 0.002 0.000 0.231 166 G C 0.418 175.195 174.900 -0.205 0.000 0.984 166 G CA 0.278 45.335 45.100 -0.072 0.000 0.660 166 G HN 1.199 nan 8.290 nan 0.000 0.525 167 S N 1.784 117.215 115.700 -0.449 0.000 2.572 167 S HA 0.456 4.927 4.470 0.002 0.000 0.279 167 S C -1.284 172.931 174.600 -0.643 0.000 1.341 167 S CA -0.160 57.621 58.200 -0.698 0.000 1.043 167 S CB 1.286 63.727 63.200 -1.265 0.000 0.887 167 S HN 0.315 nan 8.310 nan 0.000 0.516 168 P HA 0.136 nan 4.420 nan 0.000 0.232 168 P C 0.278 177.446 177.300 -0.219 0.000 1.738 168 P CA -0.075 62.876 63.100 -0.248 0.000 0.948 168 P CB -0.445 31.150 31.700 -0.175 0.000 1.943 169 F N 0.902 120.822 119.950 -0.051 0.000 2.091 169 F HA -0.191 4.337 4.527 0.001 0.000 0.299 169 F C 2.405 178.124 175.800 -0.134 0.000 1.103 169 F CA 1.570 59.547 58.000 -0.039 0.000 1.228 169 F CB -0.873 38.161 39.000 0.056 0.000 0.984 169 F HN 0.147 nan 8.300 nan 0.000 0.477 170 E N -0.181 120.046 120.200 0.046 0.000 2.106 170 E HA -0.176 4.174 4.350 0.002 0.000 0.192 170 E C 2.479 178.935 176.600 -0.240 0.000 0.984 170 E CA 1.733 58.057 56.400 -0.128 0.000 0.806 170 E CB -0.661 29.031 29.700 -0.013 0.000 0.750 170 E HN 0.455 nan 8.360 nan 0.000 0.458 171 T N -1.017 113.397 114.554 -0.234 0.000 2.821 171 T HA -0.064 4.287 4.350 0.002 0.000 0.267 171 T C 2.046 176.362 174.700 -0.640 0.000 1.046 171 T CA 1.432 63.332 62.100 -0.334 0.000 1.139 171 T CB -0.239 68.499 68.868 -0.218 0.000 0.871 171 T HN -0.046 nan 8.240 nan 0.000 0.454 172 V N 2.129 121.690 119.914 -0.587 0.000 2.379 172 V HA 0.067 4.188 4.120 0.002 0.000 0.245 172 V C 3.317 179.176 176.094 -0.392 0.000 1.044 172 V CA 1.446 63.267 62.300 -0.797 0.000 1.036 172 V CB -1.531 30.119 31.823 -0.289 0.000 0.664 172 V HN 0.666 nan 8.190 nan 0.000 0.453 173 A N 0.127 122.882 122.820 -0.108 0.000 1.948 173 A HA -0.249 4.072 4.320 0.002 0.000 0.220 173 A C 2.269 179.982 177.584 0.216 0.000 1.177 173 A CA 1.686 53.809 52.037 0.143 0.000 0.636 173 A CB -0.497 18.416 19.000 -0.144 0.000 0.815 173 A HN 0.415 nan 8.150 nan 0.000 0.449 174 R N -1.342 119.036 120.500 -0.202 0.000 2.285 174 R HA -0.068 4.273 4.340 0.002 0.000 0.213 174 R C 1.385 177.650 176.300 -0.058 0.000 1.068 174 R CA 0.686 56.592 56.100 -0.323 0.000 1.004 174 R CB -0.559 29.414 30.300 -0.545 0.000 0.873 174 R HN 0.706 nan 8.270 nan 0.000 0.467 175 Y N -0.396 119.808 120.300 -0.161 0.000 2.403 175 Y HA -0.119 4.432 4.550 0.001 0.000 0.291 175 Y C 1.579 177.218 175.900 -0.435 0.000 1.143 175 Y CA 0.260 58.152 58.100 -0.347 0.000 1.257 175 Y CB -0.620 37.523 38.460 -0.528 0.000 0.984 175 Y HN -0.061 nan 8.280 nan 0.000 0.550 176 F N -1.954 118.137 119.950 0.234 0.000 2.765 176 F HA 0.064 4.592 4.527 0.001 0.000 0.302 176 F C 1.204 177.155 175.800 0.252 0.000 1.111 176 F CA -0.218 57.907 58.000 0.209 0.000 1.359 176 F CB -0.501 38.617 39.000 0.198 0.000 1.097 176 F HN 0.042 nan 8.300 nan 0.000 0.577 177 H N 2.867 122.097 119.070 0.265 0.000 2.742 177 H HA 0.203 4.760 4.556 0.001 0.000 0.302 177 H C -0.339 175.062 175.328 0.122 0.000 1.069 177 H CA -0.341 55.845 56.048 0.230 0.000 1.446 177 H CB 0.596 30.409 29.762 0.085 0.000 1.462 177 H HN 0.090 nan 8.280 nan 0.000 0.499 178 K N 5.290 125.481 120.400 -0.348 0.000 2.234 178 K HA 0.120 4.440 4.320 0.002 0.000 0.277 178 K C 0.087 176.315 176.600 -0.620 0.000 1.038 178 K CA -0.748 55.329 56.287 -0.350 0.000 0.888 178 K CB 1.321 33.750 32.500 -0.119 0.000 1.091 178 K HN 0.660 nan 8.250 nan 0.000 0.467 179 N N 1.299 119.749 118.700 -0.416 0.000 1.935 179 N HA -0.227 4.514 4.740 0.002 0.000 0.304 179 N C 1.013 176.466 175.510 -0.094 0.000 1.286 179 N CA 1.535 54.469 53.050 -0.194 0.000 0.798 179 N CB 0.168 38.611 38.487 -0.073 0.000 1.028 179 N HN 0.960 nan 8.380 nan 0.000 0.494 180 G N 1.166 109.976 108.800 0.017 0.000 2.205 180 G HA2 -0.318 3.643 3.960 0.002 0.000 0.261 180 G HA3 -0.318 3.643 3.960 0.002 0.000 0.261 180 G C 0.326 175.276 174.900 0.084 0.000 0.980 180 G CA 0.813 45.946 45.100 0.055 0.000 0.632 180 G HN 0.807 nan 8.290 nan 0.000 0.533 181 T N -0.669 113.937 114.554 0.086 0.000 2.918 181 T HA 0.645 4.995 4.350 0.002 0.000 0.283 181 T C -2.438 172.450 174.700 0.313 0.000 1.001 181 T CA -1.551 60.639 62.100 0.149 0.000 1.041 181 T CB 2.200 71.130 68.868 0.102 0.000 1.028 181 T HN 0.054 nan 8.240 nan 0.000 0.511 182 P HA 0.087 nan 4.420 nan 0.000 0.265 182 P C -1.029 176.462 177.300 0.319 0.000 1.193 182 P CA -0.326 62.908 63.100 0.224 0.000 0.765 182 P CB 0.286 32.054 31.700 0.114 0.000 0.823 183 W N 5.941 127.279 121.300 0.062 0.000 2.363 183 W HA 0.430 5.090 4.660 0.001 0.000 0.314 183 W C -2.002 174.528 176.519 0.018 0.000 0.994 183 W CA -0.617 56.717 57.345 -0.018 0.000 1.449 183 W CB 1.070 30.362 29.460 -0.279 0.000 1.248 183 W HN 0.009 nan 8.180 nan 0.000 0.409 184 V N 4.720 124.395 119.914 -0.398 0.000 2.513 184 V HA 0.494 4.615 4.120 0.002 0.000 0.299 184 V C -0.123 175.776 176.094 -0.326 0.000 1.035 184 V CA -0.504 61.656 62.300 -0.233 0.000 0.889 184 V CB 1.677 33.435 31.823 -0.109 0.000 0.988 184 V HN 0.458 nan 8.190 nan 0.000 0.440 185 S N 4.672 120.290 115.700 -0.137 0.000 2.614 185 S HA 0.623 5.094 4.470 0.002 0.000 0.288 185 S C -2.785 171.814 174.600 -0.003 0.000 1.137 185 S CA -1.034 57.120 58.200 -0.077 0.000 0.992 185 S CB 1.994 65.226 63.200 0.053 0.000 1.026 185 S HN 0.689 nan 8.310 nan 0.000 0.486 186 P HA 0.186 nan 4.420 nan 0.000 0.267 186 P C 0.395 177.694 177.300 -0.001 0.000 1.209 186 P CA -0.152 62.981 63.100 0.055 0.000 0.763 186 P CB 0.871 32.580 31.700 0.015 0.000 0.816 187 A N 4.847 127.693 122.820 0.044 0.000 2.015 187 A HA -0.091 4.230 4.320 0.002 0.000 0.219 187 A C 1.092 178.527 177.584 -0.249 0.000 1.163 187 A CA 1.053 53.064 52.037 -0.043 0.000 0.646 187 A CB -0.235 18.802 19.000 0.061 0.000 0.806 187 A HN 0.561 nan 8.150 nan 0.000 0.448 188 R N -1.926 118.208 120.500 -0.609 0.000 2.621 188 R HA 0.397 4.738 4.340 0.002 0.000 0.292 188 R C 0.664 176.638 176.300 -0.543 0.000 0.969 188 R CA -0.325 55.344 56.100 -0.719 0.000 0.887 188 R CB 1.930 31.502 30.300 -1.213 0.000 1.180 188 R HN 0.011 nan 8.270 nan 0.000 0.450 189 V N 2.671 122.371 119.914 -0.356 0.000 2.392 189 V HA -0.243 3.878 4.120 0.002 0.000 0.249 189 V C 1.074 176.988 176.094 -0.300 0.000 1.059 189 V CA 2.191 64.279 62.300 -0.354 0.000 1.051 189 V CB -0.058 31.524 31.823 -0.402 0.000 0.658 189 V HN 0.754 nan 8.190 nan 0.000 0.455 190 E N -0.704 119.353 120.200 -0.239 0.000 2.268 190 E HA -0.166 4.185 4.350 0.002 0.000 0.195 190 E C 1.970 178.604 176.600 0.058 0.000 0.995 190 E CA 1.029 57.367 56.400 -0.103 0.000 0.836 190 E CB -0.384 29.282 29.700 -0.057 0.000 0.763 190 E HN 0.744 nan 8.360 nan 0.000 0.491 191 Y N 0.473 120.715 120.300 -0.096 0.000 2.315 191 Y HA -0.137 4.414 4.550 0.002 0.000 0.288 191 Y C 1.808 177.663 175.900 -0.075 0.000 1.154 191 Y CA 0.394 58.450 58.100 -0.074 0.000 1.229 191 Y CB -0.767 37.655 38.460 -0.063 0.000 0.980 191 Y HN 0.102 nan 8.280 nan 0.000 0.540 192 L N -0.170 121.082 121.223 0.047 0.000 2.131 192 L HA -0.193 4.148 4.340 0.002 0.000 0.210 192 L C 2.250 179.124 176.870 0.008 0.000 1.092 192 L CA 1.377 56.214 54.840 -0.006 0.000 0.759 192 L CB -0.439 41.560 42.059 -0.100 0.000 0.903 192 L HN 0.260 nan 8.230 nan 0.000 0.435 193 I N -4.393 116.170 120.570 -0.011 0.000 3.265 193 I HA 0.162 4.333 4.170 0.002 0.000 0.282 193 I C 0.488 176.590 176.117 -0.025 0.000 1.207 193 I CA 0.011 61.297 61.300 -0.025 0.000 1.449 193 I CB -0.064 37.908 38.000 -0.047 0.000 1.121 193 I HN -0.039 nan 8.210 nan 0.000 0.442 199 L N 1.633 122.841 121.223 -0.026 0.000 2.083 199 L HA -0.047 4.294 4.340 0.002 0.000 0.209 199 L C 2.507 179.361 176.870 -0.026 0.000 1.083 199 L CA 1.129 55.956 54.840 -0.023 0.000 0.752 199 L CB -0.246 41.805 42.059 -0.013 0.000 0.899 199 L HN 0.237 nan 8.230 nan 0.000 0.433 200 L N -0.587 120.624 121.223 -0.020 0.000 2.093 200 L HA -0.236 4.105 4.340 0.002 0.000 0.208 200 L C 2.761 179.619 176.870 -0.020 0.000 1.085 200 L CA 1.244 56.068 54.840 -0.027 0.000 0.755 200 L CB -0.380 41.662 42.059 -0.029 0.000 0.904 200 L HN 0.393 nan 8.230 nan 0.000 0.435 201 Q N 0.565 120.357 119.800 -0.013 0.000 2.020 201 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 201 Q C 2.162 178.160 176.000 -0.005 0.000 0.982 201 Q CA 1.769 57.567 55.803 -0.008 0.000 0.838 201 Q CB 0.015 28.748 28.738 -0.008 0.000 0.899 201 Q HN 0.336 nan 8.270 nan 0.000 0.423 202 K N -0.065 120.330 120.400 -0.008 0.000 2.074 202 K HA -0.161 4.160 4.320 0.002 0.000 0.209 202 K C 1.813 178.416 176.600 0.005 0.000 1.048 202 K CA 1.396 57.683 56.287 -0.000 0.000 0.926 202 K CB -0.195 32.303 32.500 -0.005 0.000 0.713 202 K HN 0.328 nan 8.250 nan 0.000 0.444 203 A N 1.196 124.010 122.820 -0.010 0.000 2.251 203 A HA -0.030 4.291 4.320 0.002 0.000 0.209 203 A C 0.384 177.973 177.584 0.008 0.000 1.187 203 A CA -0.149 51.881 52.037 -0.012 0.000 0.823 203 A CB -0.270 18.700 19.000 -0.051 0.000 0.846 203 A HN 0.305 nan 8.150 nan 0.000 0.486 204 E N -0.178 120.027 120.200 0.010 0.000 2.558 204 E HA 0.242 4.593 4.350 0.002 0.000 0.255 204 E C 1.317 177.933 176.600 0.027 0.000 0.968 204 E CA 0.736 57.143 56.400 0.012 0.000 0.939 204 E CB -0.033 29.673 29.700 0.010 0.000 0.921 204 E HN 0.672 nan 8.360 nan 0.000 0.477 205 G N 2.646 111.461 108.800 0.025 0.000 2.189 205 G HA2 -0.281 3.680 3.960 0.002 0.000 0.267 205 G HA3 -0.281 3.680 3.960 0.002 0.000 0.267 205 G C 0.404 175.340 174.900 0.060 0.000 0.975 205 G CA 0.354 45.476 45.100 0.036 0.000 0.644 205 G HN 0.900 nan 8.290 nan 0.000 0.537 206 G N -1.726 107.115 108.800 0.070 0.000 3.252 206 G HA2 0.773 4.734 3.960 0.002 0.000 0.181 206 G HA3 0.773 4.734 3.960 0.002 0.000 0.181 206 G C -0.376 174.577 174.900 0.088 0.000 1.187 206 G CA 0.437 45.612 45.100 0.125 0.000 0.886 206 G HN 1.578 nan 8.290 nan 0.000 0.615 207 V N -0.515 119.445 119.914 0.077 0.000 2.604 207 V HA 0.761 4.882 4.120 0.002 0.000 0.305 207 V C -1.407 174.532 176.094 -0.259 0.000 1.043 207 V CA -0.934 61.325 62.300 -0.069 0.000 0.888 207 V CB 1.582 33.397 31.823 -0.015 0.000 0.995 207 V HN 0.678 nan 8.190 nan 0.000 0.429 208 L N 7.291 128.380 121.223 -0.224 0.000 2.262 208 L HA 0.517 4.858 4.340 0.002 0.000 0.288 208 L C -1.005 175.707 176.870 -0.264 0.000 1.035 208 L CA -0.379 54.310 54.840 -0.253 0.000 0.820 208 L CB 0.833 42.801 42.059 -0.151 0.000 1.204 208 L HN 0.829 nan 8.230 nan 0.000 0.424 209 Y N 5.087 125.054 120.300 -0.554 0.000 2.425 209 Y HA 0.318 4.869 4.550 0.001 0.000 0.347 209 Y C 0.900 176.680 175.900 -0.200 0.000 0.976 209 Y CA -0.437 57.420 58.100 -0.406 0.000 1.190 209 Y CB 1.135 39.294 38.460 -0.501 0.000 1.136 209 Y HN 0.522 nan 8.280 nan 0.000 0.517 210 V N 3.695 123.304 119.914 -0.509 0.000 3.461 210 V HA 0.472 4.592 4.120 0.002 0.000 0.267 210 V C 0.935 176.774 176.094 -0.425 0.000 1.186 210 V CA 0.726 62.809 62.300 -0.361 0.000 1.154 210 V CB -1.220 30.516 31.823 -0.145 0.000 0.802 210 V HN 1.252 nan 8.190 nan 0.000 0.474 211 G N 0.670 108.816 108.800 -1.090 0.000 2.660 211 G HA2 -0.182 3.778 3.960 0.002 0.000 0.247 211 G HA3 -0.182 3.778 3.960 0.002 0.000 0.247 211 G C -0.874 173.720 174.900 -0.510 0.000 1.328 211 G CA -0.024 44.631 45.100 -0.741 0.000 0.884 211 G HN 0.731 nan 8.290 nan 0.000 0.531 212 D N 0.500 120.628 120.400 -0.455 0.000 2.316 212 D HA 0.400 5.041 4.640 0.002 0.000 0.245 212 D C 1.885 177.619 176.300 -0.943 0.000 1.171 212 D CA -0.165 53.495 54.000 -0.566 0.000 0.856 212 D CB 0.392 40.930 40.800 -0.438 0.000 1.090 212 D HN 0.907 nan 8.370 nan 0.000 0.476 213 I N 1.284 121.369 120.570 -0.809 0.000 3.646 213 I HA 0.166 4.337 4.170 0.002 0.000 0.301 213 I C 1.469 177.278 176.117 -0.514 0.000 1.276 213 I CA -0.120 60.630 61.300 -0.917 0.000 1.254 213 I CB 0.088 37.889 38.000 -0.332 0.000 1.020 213 I HN 0.258 nan 8.210 nan 0.000 0.473 214 A N 1.657 124.240 122.820 -0.394 0.000 1.940 214 A HA -0.155 4.165 4.320 0.002 0.000 0.219 214 A C 1.934 179.447 177.584 -0.117 0.000 1.176 214 A CA 1.463 53.388 52.037 -0.187 0.000 0.631 214 A CB -0.419 18.503 19.000 -0.131 0.000 0.814 214 A HN 0.737 nan 8.150 nan 0.000 0.446 215 Q N -0.905 118.820 119.800 -0.126 0.000 2.211 215 Q HA 0.235 4.576 4.340 0.002 0.000 0.301 215 Q C -1.395 174.691 176.000 0.142 0.000 0.884 215 Q CA -0.458 55.345 55.803 0.001 0.000 1.115 215 Q CB 0.538 29.286 28.738 0.018 0.000 1.217 215 Q HN 0.587 nan 8.270 nan 0.000 0.451 216 Y N 1.176 121.450 120.300 -0.043 0.000 2.308 216 Y HA 0.203 4.754 4.550 0.003 0.000 0.329 216 Y C 1.138 177.019 175.900 -0.033 0.000 1.111 216 Y CA -1.897 56.177 58.100 -0.043 0.000 1.179 216 Y CB 0.993 39.423 38.460 -0.051 0.000 1.201 216 Y HN 0.107 nan 8.280 nan 0.000 0.483 217 S N 3.434 119.198 115.700 0.107 0.000 2.589 217 S HA 0.163 4.634 4.470 0.002 0.000 0.265 217 S C 1.301 175.925 174.600 0.039 0.000 1.342 217 S CA -0.697 57.530 58.200 0.045 0.000 1.005 217 S CB 0.903 64.107 63.200 0.007 0.000 0.909 217 S HN 0.654 nan 8.310 nan 0.000 0.555 218 R N 1.507 122.020 120.500 0.021 0.000 2.091 218 R HA -0.112 4.228 4.340 0.002 0.000 0.238 218 R C 1.941 178.247 176.300 0.010 0.000 1.136 218 R CA 1.509 57.618 56.100 0.015 0.000 0.959 218 R CB -1.368 28.935 30.300 0.005 0.000 0.856 218 R HN 0.687 nan 8.270 nan 0.000 0.437 219 N N 1.038 119.737 118.700 -0.002 0.000 2.018 219 N HA -0.165 4.576 4.740 0.002 0.000 0.196 219 N C 2.027 177.525 175.510 -0.019 0.000 1.043 219 N CA 1.411 54.453 53.050 -0.014 0.000 0.856 219 N CB -0.431 38.040 38.487 -0.027 0.000 1.042 219 N HN 0.223 nan 8.380 nan 0.000 0.423 220 I N 1.451 121.998 120.570 -0.038 0.000 2.163 220 I HA -0.302 3.869 4.170 0.002 0.000 0.243 220 I C 2.380 178.497 176.117 -0.001 0.000 1.085 220 I CA 1.152 62.405 61.300 -0.077 0.000 1.347 220 I CB -0.330 37.533 38.000 -0.227 0.000 1.044 220 I HN 0.185 nan 8.210 nan 0.000 0.408 221 Q N 0.104 119.937 119.800 0.054 0.000 2.077 221 Q HA -0.228 4.113 4.340 0.002 0.000 0.206 221 Q C 2.191 178.232 176.000 0.068 0.000 0.989 221 Q CA 2.436 58.290 55.803 0.085 0.000 0.853 221 Q CB -0.378 28.401 28.738 0.068 0.000 0.907 221 Q HN 0.496 nan 8.270 nan 0.000 0.418 222 T N -0.093 114.489 114.554 0.048 0.000 2.833 222 T HA -0.130 4.221 4.350 0.002 0.000 0.269 222 T C 1.726 176.476 174.700 0.082 0.000 1.054 222 T CA 1.106 63.240 62.100 0.056 0.000 1.135 222 T CB -0.545 68.342 68.868 0.032 0.000 0.869 222 T HN 0.578 nan 8.240 nan 0.000 0.466 223 G N 1.505 110.340 108.800 0.058 0.000 2.421 223 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 223 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 223 G C 1.500 176.476 174.900 0.127 0.000 1.171 223 G CA 0.520 45.669 45.100 0.082 0.000 0.775 223 G HN 0.497 nan 8.290 nan 0.000 0.543 224 I N 0.707 121.329 120.570 0.086 0.000 2.179 224 I HA -0.184 3.987 4.170 0.002 0.000 0.242 224 I C 2.997 179.171 176.117 0.095 0.000 1.088 224 I CA 1.497 62.846 61.300 0.083 0.000 1.357 224 I CB -0.666 37.394 38.000 0.099 0.000 1.051 224 I HN 0.082 nan 8.210 nan 0.000 0.409 225 T N 0.992 115.614 114.554 0.114 0.000 2.699 225 T HA -0.257 4.094 4.350 0.002 0.000 0.268 225 T C 1.681 176.440 174.700 0.098 0.000 1.036 225 T CA 1.804 63.969 62.100 0.109 0.000 1.147 225 T CB -0.469 68.464 68.868 0.107 0.000 0.862 225 T HN 0.322 nan 8.240 nan 0.000 0.446 226 F N 1.287 121.248 119.950 0.019 0.000 2.134 226 F HA -0.017 4.510 4.527 0.001 0.000 0.299 226 F C 1.926 177.729 175.800 0.005 0.000 1.097 226 F CA 0.918 58.923 58.000 0.009 0.000 1.264 226 F CB -0.388 38.612 39.000 -0.000 0.000 1.001 226 F HN 0.122 nan 8.300 nan 0.000 0.479 227 I N -0.182 120.350 120.570 -0.064 0.000 2.202 227 I HA -0.293 3.878 4.170 0.002 0.000 0.242 227 I C 2.395 178.418 176.117 -0.157 0.000 1.091 227 I CA 1.310 62.529 61.300 -0.136 0.000 1.368 227 I CB -0.473 37.523 38.000 -0.007 0.000 1.058 227 I HN 0.118 nan 8.210 nan 0.000 0.410 228 I N 0.887 121.410 120.570 -0.077 0.000 2.118 228 I HA -0.278 3.893 4.170 0.002 0.000 0.241 228 I C 2.566 178.630 176.117 -0.088 0.000 1.070 228 I CA 1.893 63.163 61.300 -0.050 0.000 1.327 228 I CB -0.809 37.212 38.000 0.036 0.000 1.034 228 I HN 0.275 nan 8.210 nan 0.000 0.405 229 G N 0.129 108.856 108.800 -0.121 0.000 2.535 229 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 229 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 229 G C 1.634 176.415 174.900 -0.197 0.000 1.122 229 G CA 0.637 45.653 45.100 -0.140 0.000 0.769 229 G HN 0.230 nan 8.290 nan 0.000 0.549 230 K N -0.143 120.092 120.400 -0.275 0.000 2.391 230 K HA 0.358 4.679 4.320 0.002 0.000 0.197 230 K C 2.526 179.036 176.600 -0.150 0.000 1.087 230 K CA 0.610 56.751 56.287 -0.244 0.000 1.012 230 K CB 0.361 32.638 32.500 -0.371 0.000 0.925 230 K HN 0.184 nan 8.250 nan 0.000 0.547 231 A N 1.999 124.741 122.820 -0.130 0.000 1.902 231 A HA -0.196 4.125 4.320 0.002 0.000 0.217 231 A C 2.155 179.701 177.584 -0.063 0.000 1.181 231 A CA 1.622 53.605 52.037 -0.090 0.000 0.623 231 A CB -0.332 18.617 19.000 -0.085 0.000 0.818 231 A HN 0.347 nan 8.150 nan 0.000 0.443 232 E N -0.385 119.780 120.200 -0.057 0.000 2.049 232 E HA -0.241 4.110 4.350 0.002 0.000 0.198 232 E C 2.266 178.845 176.600 -0.034 0.000 1.007 232 E CA 1.144 57.521 56.400 -0.039 0.000 0.809 232 E CB -0.203 29.477 29.700 -0.033 0.000 0.749 232 E HN 0.427 nan 8.360 nan 0.000 0.450 233 R N -0.216 120.259 120.500 -0.041 0.000 2.152 233 R HA -0.080 4.261 4.340 0.002 0.000 0.232 233 R C 2.103 178.385 176.300 -0.029 0.000 1.117 233 R CA 0.974 57.054 56.100 -0.033 0.000 0.981 233 R CB -0.320 29.958 30.300 -0.037 0.000 0.870 233 R HN 0.326 nan 8.270 nan 0.000 0.451 234 C N 0.032 119.310 119.300 -0.036 0.000 2.626 234 C HA 0.243 4.704 4.460 0.002 0.000 0.266 234 C C 0.575 175.553 174.990 -0.019 0.000 1.317 234 C CA -0.447 58.553 59.018 -0.028 0.000 1.716 234 C CB -1.110 26.607 27.740 -0.038 0.000 1.819 234 C HN 0.500 nan 8.230 nan 0.000 0.578 235 R N -0.483 120.006 120.500 -0.018 0.000 3.336 235 R HA -0.139 4.202 4.340 0.002 0.000 0.260 235 R C -0.703 175.594 176.300 -0.005 0.000 1.032 235 R CA 0.140 56.236 56.100 -0.007 0.000 0.693 235 R CB -1.997 28.303 30.300 0.001 0.000 1.134 235 R HN 0.398 nan 8.270 nan 0.000 0.433 236 V N 0.287 120.189 119.914 -0.019 0.000 2.680 236 V HA 0.425 4.546 4.120 0.002 0.000 0.309 236 V C 0.319 176.393 176.094 -0.034 0.000 1.052 236 V CA -0.803 61.482 62.300 -0.025 0.000 0.908 236 V CB 2.072 33.869 31.823 -0.043 0.000 1.001 236 V HN 0.254 nan 8.190 nan 0.000 0.431 237 R N 2.887 123.369 120.500 -0.030 0.000 2.338 237 R HA 0.685 5.026 4.340 0.002 0.000 0.317 237 R C -1.370 174.875 176.300 -0.092 0.000 0.968 237 R CA -0.390 55.681 56.100 -0.049 0.000 0.849 237 R CB 1.621 31.913 30.300 -0.014 0.000 1.128 237 R HN 0.555 nan 8.270 nan 0.000 0.448 238 V N 6.772 126.610 119.914 -0.127 0.000 2.432 238 V HA 0.360 4.481 4.120 0.002 0.000 0.275 238 V C 0.273 176.225 176.094 -0.237 0.000 1.043 238 V CA -0.404 61.795 62.300 -0.168 0.000 0.925 238 V CB 1.184 32.910 31.823 -0.163 0.000 0.985 238 V HN 0.675 nan 8.190 nan 0.000 0.466 239 I N 3.943 124.405 120.570 -0.181 0.000 2.465 239 I HA 0.804 4.975 4.170 0.002 0.000 0.291 239 I C 0.088 176.163 176.117 -0.070 0.000 1.014 239 I CA -0.559 60.655 61.300 -0.143 0.000 1.093 239 I CB 1.956 39.969 38.000 0.022 0.000 1.267 239 I HN 0.684 nan 8.210 nan 0.000 0.431 240 A N 4.176 126.873 122.820 -0.205 0.000 2.413 240 A HA 0.892 5.213 4.320 0.002 0.000 0.307 240 A C -0.714 176.895 177.584 0.042 0.000 1.087 240 A CA -0.485 51.481 52.037 -0.117 0.000 0.750 240 A CB 1.807 20.726 19.000 -0.136 0.000 1.296 240 A HN 0.621 nan 8.150 nan 0.000 0.423 241 S N -0.842 114.835 115.700 -0.037 0.000 2.607 241 S HA 0.696 5.167 4.470 0.002 0.000 0.303 241 S C -1.074 173.342 174.600 -0.306 0.000 1.086 241 S CA -0.504 57.576 58.200 -0.199 0.000 0.995 241 S CB 1.570 64.433 63.200 -0.561 0.000 1.084 241 S HN 1.070 nan 8.310 nan 0.000 0.507 242 C N 2.908 122.012 119.300 -0.327 0.000 2.516 242 C HA 0.748 5.209 4.460 0.002 0.000 0.338 242 C C -0.038 174.822 174.990 -0.216 0.000 1.132 242 C CA -0.519 58.352 59.018 -0.245 0.000 1.310 242 C CB 0.108 27.820 27.740 -0.047 0.000 1.898 242 C HN 0.985 nan 8.230 nan 0.000 0.452 243 S N 4.487 120.046 115.700 -0.235 0.000 2.638 243 S HA 0.922 5.393 4.470 0.002 0.000 0.298 243 S C -1.003 173.598 174.600 0.002 0.000 1.111 243 S CA -0.433 57.731 58.200 -0.060 0.000 1.027 243 S CB 1.389 64.623 63.200 0.058 0.000 1.064 243 S HN 1.040 nan 8.310 nan 0.000 0.525 244 Y N -1.193 119.176 120.300 0.114 0.000 2.588 244 Y HA 0.823 5.375 4.550 0.004 0.000 0.343 244 Y C -0.133 175.805 175.900 0.063 0.000 1.065 244 Y CA -1.621 56.515 58.100 0.061 0.000 1.038 244 Y CB 0.621 39.110 38.460 0.048 0.000 1.297 244 Y HN 0.893 nan 8.280 nan 0.000 0.467 245 A N 1.747 124.723 122.820 0.260 0.000 2.565 245 A HA 0.468 4.789 4.320 0.002 0.000 0.237 245 A C 0.712 178.429 177.584 0.222 0.000 1.053 245 A CA 0.096 52.236 52.037 0.171 0.000 0.755 245 A CB -0.746 18.326 19.000 0.119 0.000 0.980 245 A HN 1.373 nan 8.150 nan 0.000 0.506 246 A N 2.045 124.942 122.820 0.130 0.000 2.547 246 A HA 0.544 4.865 4.320 0.002 0.000 0.233 246 A C 1.430 179.084 177.584 0.117 0.000 1.067 246 A CA 1.132 53.242 52.037 0.121 0.000 0.763 246 A CB -0.537 18.500 19.000 0.061 0.000 1.007 246 A HN 2.962 nan 8.150 nan 0.000 0.506 247 G N -0.544 108.323 108.800 0.112 0.000 2.445 247 G HA2 0.164 4.125 3.960 0.002 0.000 0.212 247 G HA3 0.164 4.125 3.960 0.002 0.000 0.212 247 G C 0.314 175.289 174.900 0.126 0.000 1.217 247 G CA 0.494 45.646 45.100 0.088 0.000 1.002 247 G HN 2.125 nan 8.290 nan 0.000 0.574 248 S N 1.144 116.876 115.700 0.053 0.000 2.569 248 S HA 0.427 4.898 4.470 0.002 0.000 0.215 248 S C -0.077 174.412 174.600 -0.186 0.000 1.096 248 S CA 0.740 58.909 58.200 -0.051 0.000 1.183 248 S CB -0.639 62.533 63.200 -0.046 0.000 1.324 248 S HN 1.070 nan 8.310 nan 0.000 0.421 253 C N 2.412 121.706 119.300 -0.010 0.000 2.411 253 C HA -0.067 4.394 4.460 0.002 0.000 0.279 253 C C 2.611 177.550 174.990 -0.085 0.000 1.288 253 C CA 1.022 60.037 59.018 -0.005 0.000 1.764 253 C CB -0.724 27.074 27.740 0.096 0.000 1.974 253 C HN 0.586 nan 8.230 nan 0.000 0.498 254 E N 0.443 120.587 120.200 -0.093 0.000 2.153 254 E HA -0.179 4.172 4.350 0.002 0.000 0.194 254 E C 2.004 178.491 176.600 -0.189 0.000 0.988 254 E CA 0.884 57.199 56.400 -0.142 0.000 0.811 254 E CB -0.469 29.176 29.700 -0.091 0.000 0.746 254 E HN 0.705 nan 8.360 nan 0.000 0.466 255 E N 0.735 120.853 120.200 -0.136 0.000 2.072 255 E HA -0.123 4.228 4.350 0.002 0.000 0.190 255 E C 1.893 178.396 176.600 -0.162 0.000 0.982 255 E CA 0.691 57.012 56.400 -0.131 0.000 0.803 255 E CB 0.166 29.817 29.700 -0.081 0.000 0.755 255 E HN 0.124 nan 8.360 nan 0.000 0.453 256 K N 0.354 120.665 120.400 -0.148 0.000 2.009 256 K HA -0.152 4.169 4.320 0.002 0.000 0.210 256 K C 2.268 178.706 176.600 -0.270 0.000 1.049 256 K CA 1.213 57.410 56.287 -0.149 0.000 0.929 256 K CB -0.134 32.304 32.500 -0.102 0.000 0.714 256 K HN 0.124 nan 8.250 nan 0.000 0.440 257 L N 0.337 121.307 121.223 -0.421 0.000 1.994 257 L HA -0.173 4.167 4.340 0.002 0.000 0.208 257 L C 2.581 178.629 176.870 -1.370 0.000 1.071 257 L CA 1.200 55.525 54.840 -0.858 0.000 0.745 257 L CB -0.619 40.899 42.059 -0.902 0.000 0.892 257 L HN 0.230 nan 8.230 nan 0.000 0.431 258 A N 0.276 122.475 122.820 -1.035 0.000 2.024 258 A HA -0.149 4.171 4.320 0.002 0.000 0.220 258 A C 2.331 179.714 177.584 -0.335 0.000 1.164 258 A CA 1.728 53.355 52.037 -0.683 0.000 0.643 258 A CB -1.132 17.692 19.000 -0.293 0.000 0.806 258 A HN 0.491 nan 8.150 nan 0.000 0.451 259 G N -0.701 107.929 108.800 -0.282 0.000 2.448 259 G HA2 0.003 3.964 3.960 0.002 0.000 0.218 259 G HA3 0.003 3.964 3.960 0.002 0.000 0.218 259 G C 1.363 176.215 174.900 -0.080 0.000 1.135 259 G CA 0.844 45.865 45.100 -0.131 0.000 0.784 259 G HN 0.458 nan 8.290 nan 0.000 0.543 260 L N -0.111 121.026 121.223 -0.143 0.000 2.529 260 L HA 0.330 4.671 4.340 0.002 0.000 0.223 260 L C 0.321 177.270 176.870 0.131 0.000 1.113 260 L CA -0.574 54.285 54.840 0.031 0.000 0.861 260 L CB -0.108 42.041 42.059 0.150 0.000 1.012 260 L HN -0.038 nan 8.230 nan 0.000 0.461 261 F N 0.630 120.462 119.950 -0.196 0.000 2.553 261 F HA 0.003 4.530 4.527 0.000 0.000 0.356 261 F C 1.509 177.283 175.800 -0.043 0.000 1.142 261 F CA -0.302 57.597 58.000 -0.169 0.000 1.322 261 F CB 0.387 39.269 39.000 -0.198 0.000 1.126 261 F HN -0.211 nan 8.300 nan 0.000 0.599 262 S N 1.675 117.473 115.700 0.163 0.000 2.602 262 S HA 0.135 4.606 4.470 0.002 0.000 0.246 262 S C -0.020 174.615 174.600 0.058 0.000 1.009 262 S CA -0.330 57.928 58.200 0.096 0.000 1.052 262 S CB -0.732 62.515 63.200 0.078 0.000 0.778 262 S HN 0.639 nan 8.310 nan 0.000 0.455 263 E N -0.847 119.396 120.200 0.071 0.000 2.435 263 E HA 0.414 4.765 4.350 0.002 0.000 0.277 263 E C -1.586 175.053 176.600 0.066 0.000 1.106 263 E CA -0.765 55.663 56.400 0.046 0.000 0.868 263 E CB 0.658 30.367 29.700 0.016 0.000 1.454 263 E HN -0.086 nan 8.360 nan 0.000 0.452 264 S N -0.135 115.591 115.700 0.044 0.000 2.526 264 S HA 0.621 5.092 4.470 0.002 0.000 0.293 264 S C -0.776 173.843 174.600 0.032 0.000 1.092 264 S CA -0.687 57.538 58.200 0.042 0.000 0.980 264 S CB 1.695 64.911 63.200 0.027 0.000 1.048 264 S HN 0.392 nan 8.310 nan 0.000 0.483 265 V N 3.048 122.983 119.914 0.035 0.000 2.417 265 V HA 0.557 4.678 4.120 0.002 0.000 0.291 265 V C -0.598 175.507 176.094 0.018 0.000 1.024 265 V CA -0.594 61.722 62.300 0.025 0.000 0.861 265 V CB 1.622 33.464 31.823 0.032 0.000 0.985 265 V HN 0.681 nan 8.190 nan 0.000 0.436 266 V N 5.807 125.728 119.914 0.012 0.000 2.487 266 V HA 0.529 4.650 4.120 0.002 0.000 0.298 266 V C -0.097 176.001 176.094 0.007 0.000 1.028 266 V CA -0.835 61.469 62.300 0.008 0.000 0.860 266 V CB 1.997 33.824 31.823 0.007 0.000 0.991 266 V HN 0.837 nan 8.190 nan 0.000 0.427 267 R N 4.742 125.246 120.500 0.006 0.000 2.255 267 R HA 0.614 4.954 4.340 0.002 0.000 0.326 267 R C -0.772 175.530 176.300 0.003 0.000 0.986 267 R CA -0.413 55.690 56.100 0.005 0.000 0.847 267 R CB 1.472 31.775 30.300 0.005 0.000 1.111 267 R HN 0.617 nan 8.270 nan 0.000 0.452 268 I N 5.518 126.090 120.570 0.003 0.000 2.301 268 I HA 0.220 4.391 4.170 0.002 0.000 0.292 268 I C -1.409 174.709 176.117 0.002 0.000 1.046 268 I CA -1.937 59.364 61.300 0.002 0.000 1.282 268 I CB 0.633 38.635 38.000 0.002 0.000 1.409 268 I HN 0.374 nan 8.210 nan 0.000 0.484 269 P HA 0.335 nan 4.420 nan 0.000 0.274 269 P C -2.594 174.707 177.300 0.001 0.000 1.246 269 P CA -1.245 61.856 63.100 0.001 0.000 0.795 269 P CB -0.392 31.308 31.700 0.000 0.000 1.006 270 P HA 0.202 nan 4.420 nan 0.000 0.269 270 P C -0.690 176.611 177.300 0.001 0.000 1.209 270 P CA 0.125 63.226 63.100 0.001 0.000 0.776 270 P CB 0.238 31.939 31.700 0.001 0.000 0.876 271 L N 1.441 122.664 121.223 0.001 0.000 2.309 271 L HA 0.785 5.126 4.340 0.002 0.000 0.261 271 L C 0.348 177.218 176.870 0.001 0.000 1.021 271 L CA -0.263 54.578 54.840 0.001 0.000 0.823 271 L CB 1.292 43.352 42.059 0.001 0.000 1.366 271 L HN 0.643 nan 8.230 nan 0.000 0.423 272 S N 0.000 115.700 115.700 0.001 0.000 2.498 272 S HA 0.000 4.471 4.470 0.002 0.000 0.327 272 S CA 0.000 58.200 58.200 0.001 0.000 1.107 272 S CB 0.000 63.200 63.200 0.001 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517