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 2bse_1_B DATA FIRST_RESID 158 DATA SEQUENCE SIDVPVQTLT VEAGNGLQLQ LTKKNNDLVI VRFFGSVSNI QKGWNMSGTW DATA SEQUENCE VDRPFRPAAV QSLVGHFAGR DTSFHIDINP NGSITWWGAN IDKTPIATRG DATA SEQUENCE NGSYFIK 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 158 S HA 0.000 nan 4.470 nan 0.000 0.327 158 S C 0.000 174.600 174.600 -0.000 0.000 1.055 158 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 158 S CB 0.000 63.200 63.200 0.001 0.000 0.593 159 I N 3.405 123.975 120.570 -0.001 0.000 2.362 159 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 159 I C -0.401 175.715 176.117 -0.001 0.000 0.994 159 I CA -0.485 60.814 61.300 -0.001 0.000 1.158 159 I CB 1.664 39.663 38.000 -0.002 0.000 1.315 159 I HN 0.586 nan 8.210 nan 0.000 0.451 160 D N 5.812 126.212 120.400 -0.001 0.000 2.264 160 D HA 0.581 5.220 4.640 -0.002 0.000 0.249 160 D C -0.871 175.427 176.300 -0.002 0.000 1.070 160 D CA -0.041 53.959 54.000 -0.000 0.000 0.912 160 D CB 1.502 42.303 40.800 0.001 0.000 1.193 160 D HN 0.226 nan 8.370 nan 0.000 0.427 161 V N 0.435 120.348 119.914 -0.002 0.000 3.007 161 V HA 0.660 4.779 4.120 -0.002 0.000 0.311 161 V C -2.555 173.537 176.094 -0.005 0.000 1.120 161 V CA -2.077 60.220 62.300 -0.005 0.000 0.980 161 V CB 1.127 32.947 31.823 -0.006 0.000 1.033 161 V HN 0.452 nan 8.190 nan 0.000 0.429 162 P HA 0.319 nan 4.420 nan 0.000 0.265 162 P C -0.845 176.449 177.300 -0.009 0.000 1.193 162 P CA 0.120 63.215 63.100 -0.009 0.000 0.765 162 P CB 0.656 32.346 31.700 -0.017 0.000 0.823 163 V N 4.188 124.103 119.914 0.003 0.000 2.443 163 V HA 0.308 4.426 4.120 -0.002 0.000 0.293 163 V C -0.050 176.066 176.094 0.037 0.000 1.021 163 V CA -0.446 61.863 62.300 0.015 0.000 0.848 163 V CB 1.468 33.304 31.823 0.023 0.000 0.998 163 V HN 0.492 nan 8.190 nan 0.000 0.424 164 Q N 1.621 121.452 119.800 0.052 0.000 2.345 164 Q HA 0.667 5.006 4.340 -0.002 0.000 0.268 164 Q C -0.893 175.301 176.000 0.323 0.000 1.054 164 Q CA -0.441 55.447 55.803 0.141 0.000 0.835 164 Q CB 2.638 31.410 28.738 0.057 0.000 1.339 164 Q HN 0.729 nan 8.270 nan 0.000 0.447 165 T N 1.994 116.748 114.554 0.332 0.000 2.876 165 T HA 0.672 5.021 4.350 -0.002 0.000 0.289 165 T C -1.776 172.949 174.700 0.040 0.000 1.014 165 T CA -0.475 61.756 62.100 0.218 0.000 0.986 165 T CB 0.966 69.893 68.868 0.097 0.000 1.021 165 T HN 0.403 nan 8.240 nan 0.000 0.458 166 L N 2.949 124.020 121.223 -0.254 0.000 2.505 166 L HA 0.634 4.973 4.340 -0.002 0.000 0.266 166 L C -0.755 175.958 176.870 -0.261 0.000 0.954 166 L CA -0.094 54.485 54.840 -0.435 0.000 0.852 166 L CB 2.326 43.713 42.059 -1.121 0.000 1.282 166 L HN 0.591 nan 8.230 nan 0.000 0.403 167 T N 3.945 118.417 114.554 -0.138 0.000 2.795 167 T HA 0.691 5.040 4.350 -0.002 0.000 0.282 167 T C -0.805 173.868 174.700 -0.046 0.000 0.980 167 T CA -0.360 61.703 62.100 -0.062 0.000 1.012 167 T CB 1.488 70.341 68.868 -0.027 0.000 0.936 167 T HN 0.364 nan 8.240 nan 0.000 0.457 168 V N 3.702 123.616 119.914 -0.001 0.000 2.444 168 V HA 0.286 4.405 4.120 -0.002 0.000 0.294 168 V C -0.034 176.105 176.094 0.075 0.000 1.022 168 V CA -0.861 61.461 62.300 0.035 0.000 0.850 168 V CB 1.802 33.653 31.823 0.046 0.000 0.992 168 V HN 0.786 nan 8.190 nan 0.000 0.426 169 E N 3.733 123.975 120.200 0.070 0.000 1.852 169 E HA 0.232 4.581 4.350 -0.002 0.000 0.276 169 E C 1.245 177.902 176.600 0.095 0.000 1.163 169 E CA 0.010 56.456 56.400 0.077 0.000 1.117 169 E CB 1.129 30.861 29.700 0.053 0.000 1.124 169 E HN 0.785 nan 8.360 nan 0.000 0.458 170 A N 2.083 124.973 122.820 0.117 0.000 2.131 170 A HA 0.083 4.401 4.320 -0.002 0.000 0.220 170 A C 1.181 178.833 177.584 0.113 0.000 1.158 170 A CA 1.199 53.316 52.037 0.133 0.000 0.665 170 A CB -0.230 18.864 19.000 0.157 0.000 0.795 170 A HN 0.650 nan 8.150 nan 0.000 0.460 171 G N -2.086 106.760 108.800 0.077 0.000 2.497 171 G HA2 0.078 4.037 3.960 -0.002 0.000 0.686 171 G HA3 0.078 4.037 3.960 -0.002 0.000 0.686 171 G C -0.064 174.827 174.900 -0.015 0.000 1.288 171 G CA -0.207 44.917 45.100 0.040 0.000 0.899 171 G HN 0.775 nan 8.290 nan 0.000 0.608 172 N N -0.815 117.851 118.700 -0.056 0.000 2.713 172 N HA -0.242 4.497 4.740 -0.002 0.000 0.251 172 N C 1.725 177.159 175.510 -0.126 0.000 1.117 172 N CA 2.965 55.938 53.050 -0.129 0.000 0.770 172 N CB -1.124 37.227 38.487 -0.228 0.000 1.137 172 N HN 2.661 nan 8.380 nan 0.000 0.566 173 G N -0.397 108.367 108.800 -0.060 0.000 2.258 173 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.233 173 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.233 173 G C -0.004 174.901 174.900 0.010 0.000 1.006 173 G CA 0.264 45.345 45.100 -0.033 0.000 0.620 173 G HN 0.422 nan 8.290 nan 0.000 0.511 174 L N 1.895 123.121 121.223 0.004 0.000 2.455 174 L HA 0.580 4.919 4.340 -0.002 0.000 0.272 174 L C 0.335 177.293 176.870 0.147 0.000 1.174 174 L CA 0.469 55.358 54.840 0.082 0.000 0.869 174 L CB 0.663 42.772 42.059 0.083 0.000 1.130 174 L HN 0.393 nan 8.230 nan 0.000 0.474 175 Q N 5.678 125.611 119.800 0.221 0.000 2.333 175 Q HA 0.562 4.901 4.340 -0.002 0.000 0.267 175 Q C -1.395 174.788 176.000 0.306 0.000 1.012 175 Q CA -0.663 55.280 55.803 0.233 0.000 0.824 175 Q CB 2.343 31.222 28.738 0.236 0.000 1.290 175 Q HN 0.592 nan 8.270 nan 0.000 0.449 176 L N 1.993 123.352 121.223 0.226 0.000 2.322 176 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 176 L C -0.361 176.586 176.870 0.128 0.000 1.014 176 L CA -0.701 54.247 54.840 0.181 0.000 0.815 176 L CB 1.828 43.971 42.059 0.140 0.000 1.247 176 L HN 0.469 nan 8.230 nan 0.000 0.421 177 Q N 4.063 123.940 119.800 0.129 0.000 2.381 177 Q HA 0.442 4.781 4.340 -0.002 0.000 0.263 177 Q C -1.487 174.525 176.000 0.019 0.000 1.030 177 Q CA -0.774 55.087 55.803 0.097 0.000 0.772 177 Q CB 1.701 30.575 28.738 0.227 0.000 1.232 177 Q HN 0.499 nan 8.270 nan 0.000 0.476 178 L N 2.475 123.677 121.223 -0.036 0.000 2.295 178 L HA 0.510 4.848 4.340 -0.002 0.000 0.285 178 L C 0.059 176.986 176.870 0.094 0.000 1.035 178 L CA -0.096 54.743 54.840 -0.002 0.000 0.806 178 L CB 1.919 43.928 42.059 -0.084 0.000 1.214 178 L HN 0.383 nan 8.230 nan 0.000 0.426 179 T N 2.591 117.229 114.554 0.140 0.000 2.840 179 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 179 T C -0.518 174.261 174.700 0.131 0.000 0.991 179 T CA -0.754 61.444 62.100 0.163 0.000 0.964 179 T CB 1.240 70.148 68.868 0.066 0.000 0.954 179 T HN 0.398 nan 8.240 nan 0.000 0.438 180 K N 3.606 124.093 120.400 0.145 0.000 2.367 180 K HA 0.387 4.705 4.320 -0.002 0.000 0.263 180 K C -0.662 175.894 176.600 -0.074 0.000 1.000 180 K CA -0.705 55.532 56.287 -0.082 0.000 0.891 180 K CB 0.566 32.798 32.500 -0.446 0.000 1.117 180 K HN 0.410 nan 8.250 nan 0.000 0.443 181 K N 2.902 123.264 120.400 -0.063 0.000 2.164 181 K HA 0.140 4.458 4.320 -0.002 0.000 0.258 181 K C -0.087 176.491 176.600 -0.036 0.000 0.951 181 K CA -0.832 55.433 56.287 -0.037 0.000 0.844 181 K CB 1.266 33.755 32.500 -0.019 0.000 1.099 181 K HN 0.772 nan 8.250 nan 0.000 0.435 182 N N 1.759 120.441 118.700 -0.030 0.000 2.714 182 N HA -0.249 4.489 4.740 -0.002 0.000 0.250 182 N C -0.984 174.502 175.510 -0.039 0.000 1.117 182 N CA 1.088 54.123 53.050 -0.026 0.000 0.719 182 N CB -1.505 36.975 38.487 -0.011 0.000 1.081 182 N HN 0.958 nan 8.380 nan 0.000 0.557 183 N N -1.480 117.179 118.700 -0.068 0.000 2.710 183 N HA -0.238 4.500 4.740 -0.002 0.000 0.249 183 N C -0.112 175.360 175.510 -0.064 0.000 1.059 183 N CA 1.443 54.438 53.050 -0.092 0.000 0.720 183 N CB -0.465 37.979 38.487 -0.071 0.000 0.983 183 N HN 0.690 nan 8.380 nan 0.000 0.544 184 D N -1.599 118.777 120.400 -0.040 0.000 2.769 184 D HA 0.130 4.768 4.640 -0.002 0.000 0.155 184 D C -0.569 175.781 176.300 0.083 0.000 1.479 184 D CA -0.165 53.859 54.000 0.041 0.000 1.511 184 D CB -0.207 40.625 40.800 0.053 0.000 1.634 184 D HN 0.078 nan 8.370 nan 0.000 0.282 185 L N 2.901 124.164 121.223 0.066 0.000 2.361 185 L HA 0.427 4.765 4.340 -0.002 0.000 0.278 185 L C -0.938 175.814 176.870 -0.197 0.000 1.113 185 L CA -0.088 54.734 54.840 -0.030 0.000 0.849 185 L CB 1.016 43.083 42.059 0.014 0.000 1.155 185 L HN -0.115 nan 8.230 nan 0.000 0.452 186 V N 7.207 126.870 119.914 -0.419 0.000 2.409 186 V HA 0.438 4.557 4.120 -0.002 0.000 0.291 186 V C 0.065 175.898 176.094 -0.435 0.000 1.020 186 V CA -0.508 61.500 62.300 -0.487 0.000 0.848 186 V CB 1.555 32.840 31.823 -0.897 0.000 0.990 186 V HN 0.577 nan 8.190 nan 0.000 0.430 187 I N 5.073 125.510 120.570 -0.221 0.000 2.330 187 I HA 0.377 4.546 4.170 -0.002 0.000 0.289 187 I C -0.346 175.693 176.117 -0.129 0.000 1.001 187 I CA -0.636 60.561 61.300 -0.171 0.000 1.193 187 I CB 1.845 39.772 38.000 -0.121 0.000 1.345 187 I HN 0.302 nan 8.210 nan 0.000 0.461 188 V N 7.422 127.240 119.914 -0.159 0.000 2.465 188 V HA 0.367 4.486 4.120 -0.002 0.000 0.279 188 V C 0.213 176.084 176.094 -0.372 0.000 1.045 188 V CA -0.519 61.653 62.300 -0.213 0.000 0.938 188 V CB 1.219 32.907 31.823 -0.225 0.000 0.986 188 V HN 0.649 nan 8.190 nan 0.000 0.467 189 R N 4.094 124.421 120.500 -0.289 0.000 2.310 189 R HA 0.510 4.849 4.340 -0.002 0.000 0.324 189 R C -1.150 174.928 176.300 -0.371 0.000 0.955 189 R CA -0.416 55.486 56.100 -0.330 0.000 0.830 189 R CB 1.196 31.429 30.300 -0.111 0.000 1.154 189 R HN 0.494 nan 8.270 nan 0.000 0.458 190 F N 2.944 122.760 119.950 -0.224 0.000 2.429 190 F HA 0.341 4.866 4.527 -0.003 0.000 0.348 190 F C 0.316 175.838 175.800 -0.465 0.000 1.109 190 F CA 0.328 58.246 58.000 -0.137 0.000 1.232 190 F CB 0.339 39.364 39.000 0.041 0.000 1.157 190 F HN 0.319 nan 8.300 nan 0.000 0.564 191 F N -0.518 119.623 119.950 0.318 0.000 2.754 191 F HA 0.690 5.219 4.527 0.004 0.000 0.320 191 F C 0.553 176.448 175.800 0.159 0.000 1.156 191 F CA -0.643 57.473 58.000 0.193 0.000 0.950 191 F CB 1.092 40.167 39.000 0.124 0.000 1.388 191 F HN 0.725 nan 8.300 nan 0.000 0.485 192 G N 0.636 109.647 108.800 0.351 0.000 2.693 192 G HA2 0.075 4.034 3.960 -0.002 0.000 0.226 192 G HA3 0.075 4.034 3.960 -0.002 0.000 0.226 192 G C -1.189 173.790 174.900 0.131 0.000 1.354 192 G CA -0.469 44.745 45.100 0.190 0.000 0.873 192 G HN 0.891 nan 8.290 nan 0.000 0.562 193 S N -1.073 114.665 115.700 0.063 0.000 2.707 193 S HA 0.562 5.031 4.470 -0.002 0.000 0.303 193 S C -0.107 174.460 174.600 -0.055 0.000 1.132 193 S CA -0.035 58.177 58.200 0.020 0.000 1.046 193 S CB 1.846 65.054 63.200 0.013 0.000 1.004 193 S HN 1.454 nan 8.310 nan 0.000 0.483 194 V N 4.300 124.147 119.914 -0.112 0.000 2.583 194 V HA 0.784 4.903 4.120 -0.002 0.000 0.287 194 V C -0.127 175.799 176.094 -0.281 0.000 1.051 194 V CA 0.334 62.472 62.300 -0.271 0.000 1.010 194 V CB 1.202 32.718 31.823 -0.512 0.000 0.988 194 V HN 1.074 nan 8.190 nan 0.000 0.478 195 S N 3.248 118.759 115.700 -0.315 0.000 2.565 195 S HA 0.492 4.961 4.470 -0.002 0.000 0.269 195 S C -0.589 173.828 174.600 -0.306 0.000 1.153 195 S CA -0.646 57.385 58.200 -0.281 0.000 0.835 195 S CB 1.117 64.205 63.200 -0.187 0.000 1.122 195 S HN 0.988 nan 8.310 nan 0.000 0.462 196 N N -0.497 118.036 118.700 -0.279 0.000 2.642 196 N HA -0.168 4.571 4.740 -0.002 0.000 0.269 196 N C -1.111 174.192 175.510 -0.345 0.000 1.073 196 N CA 1.156 54.042 53.050 -0.273 0.000 0.748 196 N CB -1.324 37.036 38.487 -0.212 0.000 0.894 196 N HN 0.832 nan 8.380 nan 0.000 0.548 197 I N -0.310 120.006 120.570 -0.424 0.000 2.644 197 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 197 I C -1.016 174.865 176.117 -0.393 0.000 1.180 197 I CA -0.448 60.564 61.300 -0.481 0.000 1.040 197 I CB 1.466 39.038 38.000 -0.713 0.000 1.255 197 I HN 0.083 nan 8.210 nan 0.000 0.422 198 Q N 5.439 125.025 119.800 -0.356 0.000 2.205 198 Q HA 0.384 4.723 4.340 -0.002 0.000 0.249 198 Q C -0.767 175.335 176.000 0.169 0.000 0.948 198 Q CA -1.023 54.672 55.803 -0.179 0.000 0.895 198 Q CB 1.648 30.114 28.738 -0.453 0.000 1.249 198 Q HN 0.572 nan 8.270 nan 0.000 0.458 199 K N -0.814 119.735 120.400 0.248 0.000 2.448 199 K HA 0.235 4.554 4.320 -0.002 0.000 0.278 199 K C 0.733 177.306 176.600 -0.046 0.000 1.009 199 K CA 0.510 56.924 56.287 0.211 0.000 0.995 199 K CB 0.035 32.683 32.500 0.246 0.000 0.917 199 K HN 0.816 nan 8.250 nan 0.000 0.481 200 G N 1.850 110.178 108.800 -0.787 0.000 2.184 200 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.264 200 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.264 200 G C -0.646 173.898 174.900 -0.594 0.000 0.975 200 G CA 0.076 44.331 45.100 -1.408 0.000 0.642 200 G HN 0.681 nan 8.290 nan 0.000 0.536 201 W N 0.930 122.012 121.300 -0.363 0.000 2.261 201 W HA 0.590 5.248 4.660 -0.002 0.000 0.323 201 W C 0.748 177.174 176.519 -0.154 0.000 1.243 201 W CA -0.526 56.706 57.345 -0.188 0.000 1.210 201 W CB 0.392 29.782 29.460 -0.115 0.000 1.149 201 W HN 0.247 nan 8.180 nan 0.000 0.562 202 N N 2.616 121.346 118.700 0.051 0.000 2.458 202 N HA 0.065 4.804 4.740 -0.002 0.000 0.258 202 N C -0.102 175.488 175.510 0.134 0.000 1.219 202 N CA 0.123 53.202 53.050 0.048 0.000 0.902 202 N CB 0.391 38.910 38.487 0.054 0.000 1.076 202 N HN 0.244 nan 8.380 nan 0.000 0.455 203 M N 1.525 121.181 119.600 0.094 0.000 2.235 203 M HA 0.069 4.548 4.480 -0.002 0.000 0.351 203 M C 0.996 177.380 176.300 0.140 0.000 1.178 203 M CA -0.238 55.121 55.300 0.098 0.000 1.143 203 M CB 1.217 33.872 32.600 0.092 0.000 1.530 203 M HN 0.682 nan 8.290 nan 0.000 0.461 204 S N 0.489 116.250 115.700 0.102 0.000 2.679 204 S HA 0.282 4.751 4.470 -0.002 0.000 0.233 204 S C 0.445 175.113 174.600 0.115 0.000 0.951 204 S CA -0.154 58.114 58.200 0.113 0.000 0.973 204 S CB -0.422 62.811 63.200 0.056 0.000 0.778 204 S HN 0.876 nan 8.310 nan 0.000 0.477 205 G N 0.467 109.359 108.800 0.152 0.000 3.122 205 G HA2 0.538 4.497 3.960 -0.002 0.000 0.180 205 G HA3 0.538 4.497 3.960 -0.002 0.000 0.180 205 G C -0.740 174.289 174.900 0.215 0.000 1.279 205 G CA -0.648 44.535 45.100 0.139 0.000 0.987 205 G HN 0.289 nan 8.290 nan 0.000 0.589 206 T N 1.099 115.760 114.554 0.177 0.000 2.916 206 T HA 0.194 4.543 4.350 -0.002 0.000 0.303 206 T C -0.519 174.402 174.700 0.369 0.000 1.025 206 T CA 0.179 62.401 62.100 0.204 0.000 1.142 206 T CB 0.482 69.423 68.868 0.121 0.000 0.947 206 T HN 0.264 nan 8.240 nan 0.000 0.544 207 W N 1.825 123.149 121.300 0.040 0.000 2.141 207 W HA 0.410 5.069 4.660 -0.003 0.000 0.354 207 W C -0.115 176.435 176.519 0.051 0.000 1.297 207 W CA -1.230 56.144 57.345 0.050 0.000 1.380 207 W CB -0.020 29.468 29.460 0.047 0.000 1.168 207 W HN 0.274 nan 8.180 nan 0.000 0.639 208 V N 2.902 122.966 119.914 0.250 0.000 2.555 208 V HA -0.035 4.084 4.120 -0.002 0.000 0.286 208 V C 0.068 176.288 176.094 0.210 0.000 1.044 208 V CA -0.531 61.874 62.300 0.176 0.000 1.026 208 V CB -0.006 31.905 31.823 0.147 0.000 0.981 208 V HN 0.303 nan 8.190 nan 0.000 0.480 209 D N 2.771 123.275 120.400 0.174 0.000 2.378 209 D HA 0.123 4.762 4.640 -0.002 0.000 0.238 209 D C 1.167 177.614 176.300 0.247 0.000 1.180 209 D CA -0.140 53.976 54.000 0.193 0.000 0.895 209 D CB 0.493 41.391 40.800 0.163 0.000 1.192 209 D HN 0.431 nan 8.370 nan 0.000 0.438 210 R N 1.160 121.781 120.500 0.201 0.000 2.096 210 R HA -0.132 4.207 4.340 -0.002 0.000 0.240 210 R C -0.843 175.564 176.300 0.178 0.000 1.139 210 R CA 1.414 57.618 56.100 0.172 0.000 0.952 210 R CB -0.861 29.514 30.300 0.125 0.000 0.854 210 R HN 0.393 nan 8.270 nan 0.000 0.436 211 P HA -0.111 nan 4.420 nan 0.000 0.228 211 P C 0.163 177.442 177.300 -0.034 0.000 1.151 211 P CA 1.270 64.417 63.100 0.079 0.000 0.770 211 P CB 0.079 31.829 31.700 0.083 0.000 0.786 212 F N -1.720 118.297 119.950 0.111 0.000 2.706 212 F HA 0.214 4.740 4.527 -0.001 0.000 0.308 212 F C 1.199 177.121 175.800 0.204 0.000 1.095 212 F CA -0.415 57.676 58.000 0.153 0.000 1.244 212 F CB 0.214 39.301 39.000 0.144 0.000 1.063 212 F HN -0.396 nan 8.300 nan 0.000 0.582 213 R N 2.662 123.333 120.500 0.284 0.000 2.489 213 R HA 0.131 4.470 4.340 -0.002 0.000 0.287 213 R C -2.340 174.054 176.300 0.156 0.000 1.053 213 R CA -1.419 54.791 56.100 0.184 0.000 1.036 213 R CB -0.258 30.125 30.300 0.138 0.000 0.966 213 R HN -0.072 nan 8.270 nan 0.000 0.432 214 P HA 0.069 nan 4.420 nan 0.000 0.276 214 P C -0.391 176.942 177.300 0.055 0.000 1.252 214 P CA -0.200 62.949 63.100 0.081 0.000 0.802 214 P CB 1.100 32.742 31.700 -0.097 0.000 1.035 215 A N 0.925 123.785 122.820 0.067 0.000 1.970 215 A HA 0.356 4.675 4.320 -0.002 0.000 0.216 215 A C 1.156 178.757 177.584 0.028 0.000 1.170 215 A CA 1.447 53.512 52.037 0.047 0.000 0.645 215 A CB -0.708 18.321 19.000 0.049 0.000 0.816 215 A HN 0.734 nan 8.150 nan 0.000 0.447 216 A N -1.397 121.436 122.820 0.022 0.000 2.469 216 A HA 0.588 4.907 4.320 -0.002 0.000 0.299 216 A C -0.216 177.353 177.584 -0.026 0.000 1.098 216 A CA -0.308 51.731 52.037 0.005 0.000 0.737 216 A CB 0.744 19.753 19.000 0.015 0.000 1.312 216 A HN 0.885 nan 8.150 nan 0.000 0.414 217 V N 1.569 121.464 119.914 -0.031 0.000 2.694 217 V HA 0.189 4.308 4.120 -0.002 0.000 0.306 217 V C -0.634 175.417 176.094 -0.072 0.000 1.054 217 V CA 0.633 62.902 62.300 -0.050 0.000 1.161 217 V CB 0.695 32.507 31.823 -0.019 0.000 0.916 217 V HN 0.773 nan 8.190 nan 0.000 0.490 218 Q N 4.957 124.682 119.800 -0.125 0.000 2.327 218 Q HA 0.436 4.775 4.340 -0.002 0.000 0.270 218 Q C -0.640 175.325 176.000 -0.059 0.000 1.022 218 Q CA -0.218 55.501 55.803 -0.139 0.000 0.773 218 Q CB 1.843 30.364 28.738 -0.362 0.000 1.251 218 Q HN 0.781 nan 8.270 nan 0.000 0.457 219 S N 3.227 118.907 115.700 -0.032 0.000 2.452 219 S HA 0.544 5.012 4.470 -0.002 0.000 0.284 219 S C 0.025 174.633 174.600 0.014 0.000 1.171 219 S CA -0.503 57.703 58.200 0.011 0.000 1.064 219 S CB 0.400 63.476 63.200 -0.207 0.000 0.967 219 S HN 0.357 nan 8.310 nan 0.000 0.484 220 L N 3.464 124.774 121.223 0.144 0.000 2.333 220 L HA 0.536 4.875 4.340 -0.002 0.000 0.280 220 L C -0.648 176.316 176.870 0.156 0.000 1.004 220 L CA -0.961 53.981 54.840 0.170 0.000 0.820 220 L CB 1.604 43.830 42.059 0.278 0.000 1.247 220 L HN 0.304 nan 8.230 nan 0.000 0.416 221 V N 2.183 122.110 119.914 0.022 0.000 2.406 221 V HA 0.634 4.753 4.120 -0.002 0.000 0.272 221 V C 0.724 176.647 176.094 -0.285 0.000 1.043 221 V CA -0.287 61.907 62.300 -0.177 0.000 0.915 221 V CB 0.978 32.705 31.823 -0.161 0.000 0.988 221 V HN 0.887 nan 8.190 nan 0.000 0.466 222 G N 2.493 110.648 108.800 -1.074 0.000 2.644 222 G HA2 0.576 4.535 3.960 -0.002 0.000 0.307 222 G HA3 0.576 4.535 3.960 -0.002 0.000 0.307 222 G C -1.317 172.890 174.900 -1.154 0.000 1.250 222 G CA -0.477 43.806 45.100 -1.362 0.000 0.996 222 G HN 0.739 nan 8.290 nan 0.000 0.489 223 H N -0.417 118.285 119.070 -0.613 0.000 2.768 223 H HA 0.453 5.008 4.556 -0.003 0.000 0.371 223 H C -1.166 174.115 175.328 -0.078 0.000 1.151 223 H CA -0.626 55.254 56.048 -0.280 0.000 1.165 223 H CB 1.858 31.552 29.762 -0.112 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.225 121.932 119.950 -0.406 0.000 2.421 224 F HA 0.326 4.852 4.527 -0.003 0.000 0.358 224 F C 0.979 176.546 175.800 -0.389 0.000 1.115 224 F CA -0.416 57.435 58.000 -0.248 0.000 1.160 224 F CB 0.762 39.684 39.000 -0.129 0.000 1.123 224 F HN 0.512 nan 8.300 nan 0.000 0.508 225 A N 2.696 125.580 122.820 0.105 0.000 2.520 225 A HA 0.430 4.749 4.320 -0.002 0.000 0.245 225 A C 1.309 178.970 177.584 0.128 0.000 1.072 225 A CA 0.464 52.595 52.037 0.157 0.000 0.761 225 A CB -0.651 18.445 19.000 0.160 0.000 1.004 225 A HN 1.584 nan 8.150 nan 0.000 0.499 226 G N 1.854 110.751 108.800 0.161 0.000 2.148 226 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.254 226 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.254 226 G C 0.266 175.230 174.900 0.106 0.000 0.981 226 G CA 0.876 46.049 45.100 0.120 0.000 0.670 226 G HN 0.997 nan 8.290 nan 0.000 0.528 227 R N -0.818 119.753 120.500 0.120 0.000 2.855 227 R HA 0.551 4.890 4.340 -0.002 0.000 0.266 227 R C -0.056 176.358 176.300 0.190 0.000 1.034 227 R CA -0.305 55.855 56.100 0.100 0.000 0.944 227 R CB 0.772 31.102 30.300 0.049 0.000 1.219 227 R HN 0.116 nan 8.270 nan 0.000 0.474 228 D N -1.229 119.275 120.400 0.174 0.000 2.340 228 D HA -0.018 4.620 4.640 -0.002 0.000 0.217 228 D C 0.075 176.509 176.300 0.223 0.000 1.081 228 D CA -0.136 54.002 54.000 0.230 0.000 0.842 228 D CB 0.137 41.022 40.800 0.141 0.000 0.934 228 D HN 0.487 nan 8.370 nan 0.000 0.511 229 T N -2.826 111.847 114.554 0.197 0.000 2.913 229 T HA 0.548 4.897 4.350 -0.002 0.000 0.287 229 T C 0.118 175.036 174.700 0.363 0.000 1.008 229 T CA -0.789 61.474 62.100 0.272 0.000 1.067 229 T CB 1.883 70.903 68.868 0.253 0.000 0.996 229 T HN -0.032 nan 8.240 nan 0.000 0.513 230 S N 0.654 116.559 115.700 0.343 0.000 2.632 230 S HA 0.866 5.334 4.470 -0.002 0.000 0.289 230 S C -1.515 173.169 174.600 0.139 0.000 1.115 230 S CA -1.002 57.272 58.200 0.123 0.000 0.889 230 S CB 0.854 64.094 63.200 0.067 0.000 1.116 230 S HN 0.864 nan 8.310 nan 0.000 0.486 231 F N 0.343 120.115 119.950 -0.297 0.000 2.685 231 F HA 0.869 5.395 4.527 -0.003 0.000 0.315 231 F C -0.948 174.657 175.800 -0.326 0.000 1.126 231 F CA -1.033 56.735 58.000 -0.387 0.000 0.950 231 F CB 0.983 39.579 39.000 -0.673 0.000 1.360 231 F HN 0.812 nan 8.300 nan 0.000 0.469 232 H N 0.579 119.463 119.070 -0.310 0.000 2.961 232 H HA 0.774 5.328 4.556 -0.002 0.000 0.371 232 H C -1.624 173.631 175.328 -0.121 0.000 1.190 232 H CA -1.091 54.801 56.048 -0.259 0.000 1.138 232 H CB 1.884 31.543 29.762 -0.172 0.000 1.816 232 H HN 0.978 nan 8.280 nan 0.000 0.551 233 I N -0.411 120.218 120.570 0.098 0.000 2.693 233 I HA 0.592 4.761 4.170 -0.002 0.000 0.303 233 I C -1.089 175.200 176.117 0.287 0.000 1.025 233 I CA -0.934 60.447 61.300 0.135 0.000 1.086 233 I CB 2.212 40.363 38.000 0.252 0.000 1.268 233 I HN 0.445 nan 8.210 nan 0.000 0.440 234 D N 5.070 125.617 120.400 0.245 0.000 2.303 234 D HA 0.500 5.139 4.640 -0.002 0.000 0.236 234 D C -0.465 175.877 176.300 0.070 0.000 1.068 234 D CA 0.037 54.158 54.000 0.202 0.000 0.830 234 D CB 1.886 42.856 40.800 0.283 0.000 1.109 234 D HN 0.469 nan 8.370 nan 0.000 0.496 235 I N 2.827 123.394 120.570 -0.004 0.000 2.291 235 I HA 0.162 4.330 4.170 -0.002 0.000 0.292 235 I C 0.242 176.291 176.117 -0.113 0.000 1.064 235 I CA -0.519 60.731 61.300 -0.084 0.000 1.269 235 I CB 0.227 38.133 38.000 -0.157 0.000 1.418 235 I HN 0.095 nan 8.210 nan 0.000 0.485 236 N N 8.150 126.784 118.700 -0.111 0.000 2.503 236 N HA 0.135 4.874 4.740 -0.002 0.000 0.267 236 N C -1.749 173.713 175.510 -0.080 0.000 1.214 236 N CA -1.031 51.961 53.050 -0.096 0.000 0.959 236 N CB 0.514 38.925 38.487 -0.126 0.000 1.142 236 N HN 0.296 nan 8.380 nan 0.000 0.455 237 P HA -0.177 nan 4.420 nan 0.000 0.218 237 P C 0.392 177.705 177.300 0.022 0.000 1.146 237 P CA 1.191 64.288 63.100 -0.005 0.000 0.813 237 P CB 0.022 31.727 31.700 0.007 0.000 0.778 238 N N -1.362 117.343 118.700 0.007 0.000 2.521 238 N HA 0.033 4.771 4.740 -0.002 0.000 0.188 238 N C 1.291 176.858 175.510 0.095 0.000 1.146 238 N CA 1.113 54.206 53.050 0.071 0.000 0.893 238 N CB -0.961 37.584 38.487 0.096 0.000 0.975 238 N HN 0.216 nan 8.380 nan 0.000 0.451 239 G N -0.718 108.067 108.800 -0.024 0.000 2.213 239 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.236 239 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.236 239 G C 0.130 174.839 174.900 -0.318 0.000 0.991 239 G CA 0.261 45.361 45.100 0.001 0.000 0.629 239 G HN 0.852 nan 8.290 nan 0.000 0.517 240 S N -0.030 115.159 115.700 -0.851 0.000 2.579 240 S HA 0.643 5.112 4.470 -0.002 0.000 0.275 240 S C 0.062 174.328 174.600 -0.557 0.000 1.345 240 S CA -0.083 57.314 58.200 -1.339 0.000 1.031 240 S CB 1.657 63.992 63.200 -1.442 0.000 0.892 240 S HN 0.665 nan 8.310 nan 0.000 0.529 241 I N 1.775 122.100 120.570 -0.409 0.000 2.389 241 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 241 I C -0.214 175.858 176.117 -0.075 0.000 0.999 241 I CA -0.266 60.956 61.300 -0.130 0.000 1.129 241 I CB 2.074 40.073 38.000 -0.002 0.000 1.288 241 I HN 0.653 nan 8.210 nan 0.000 0.444 242 T N 5.152 119.683 114.554 -0.039 0.000 2.767 242 T HA 0.170 4.519 4.350 -0.002 0.000 0.284 242 T C -0.642 174.002 174.700 -0.094 0.000 0.973 242 T CA -0.393 61.648 62.100 -0.098 0.000 0.996 242 T CB 0.970 69.768 68.868 -0.117 0.000 0.927 242 T HN 0.455 nan 8.240 nan 0.000 0.456 243 W N 3.941 125.059 121.300 -0.304 0.000 2.311 243 W HA 0.243 4.901 4.660 -0.003 0.000 0.310 243 W C -1.196 175.039 176.519 -0.472 0.000 1.274 243 W CA -0.959 56.231 57.345 -0.257 0.000 1.215 243 W CB 0.535 29.894 29.460 -0.170 0.000 1.227 243 W HN 0.888 nan 8.180 nan 0.000 0.523 244 W N 4.643 125.429 121.300 -0.858 0.000 2.407 244 W HA 0.259 4.917 4.660 -0.002 0.000 0.370 244 W C 1.026 177.065 176.519 -0.799 0.000 0.928 244 W CA -0.435 56.450 57.345 -0.766 0.000 2.005 244 W CB 0.472 29.336 29.460 -0.993 0.000 1.171 244 W HN 0.420 nan 8.180 nan 0.000 0.572 245 G N 0.686 108.837 108.800 -1.082 0.000 2.535 245 G HA2 0.514 4.473 3.960 -0.002 0.000 0.282 245 G HA3 0.514 4.473 3.960 -0.002 0.000 0.282 245 G C 0.114 175.128 174.900 0.190 0.000 1.350 245 G CA -0.311 44.580 45.100 -0.349 0.000 1.039 245 G HN 0.108 nan 8.290 nan 0.000 0.509 246 A N -0.518 122.510 122.820 0.347 0.000 2.409 246 A HA 0.336 4.655 4.320 -0.002 0.000 0.246 246 A C 0.620 178.429 177.584 0.375 0.000 1.099 246 A CA -0.360 51.858 52.037 0.302 0.000 0.789 246 A CB -0.020 19.103 19.000 0.205 0.000 1.053 246 A HN 0.579 nan 8.150 nan 0.000 0.503 247 N N 0.473 119.291 118.700 0.197 0.000 2.483 247 N HA 0.224 4.963 4.740 -0.002 0.000 0.264 247 N C -0.530 174.976 175.510 -0.006 0.000 1.197 247 N CA 0.316 53.414 53.050 0.080 0.000 0.927 247 N CB 0.464 38.961 38.487 0.015 0.000 1.065 247 N HN 0.391 nan 8.380 nan 0.000 0.461 248 I N 2.184 122.683 120.570 -0.119 0.000 2.378 248 I HA 0.169 4.337 4.170 -0.002 0.000 0.291 248 I C 1.040 177.036 176.117 -0.201 0.000 0.992 248 I CA -0.759 60.428 61.300 -0.188 0.000 1.154 248 I CB 1.216 39.038 38.000 -0.295 0.000 1.315 248 I HN 0.533 nan 8.210 nan 0.000 0.448 249 D N 6.507 126.808 120.400 -0.165 0.000 2.315 249 D HA 0.078 4.717 4.640 -0.002 0.000 0.275 249 D C 0.536 176.742 176.300 -0.158 0.000 1.218 249 D CA -0.380 53.530 54.000 -0.150 0.000 1.040 249 D CB 0.967 41.698 40.800 -0.116 0.000 1.123 249 D HN 0.386 nan 8.370 nan 0.000 0.541 250 K N -0.939 119.384 120.400 -0.129 0.000 2.365 250 K HA 0.005 4.324 4.320 -0.002 0.000 0.199 250 K C 0.419 176.952 176.600 -0.112 0.000 1.045 250 K CA 0.598 56.814 56.287 -0.119 0.000 0.962 250 K CB -0.087 32.356 32.500 -0.095 0.000 0.759 250 K HN 0.316 nan 8.250 nan 0.000 0.469 251 T N 3.900 118.387 114.554 -0.113 0.000 2.737 251 T HA 0.175 4.524 4.350 -0.002 0.000 0.296 251 T C -2.492 172.136 174.700 -0.120 0.000 0.922 251 T CA -1.444 60.595 62.100 -0.102 0.000 1.079 251 T CB 1.109 69.921 68.868 -0.093 0.000 0.892 251 T HN -0.059 nan 8.240 nan 0.000 0.514 252 P HA 0.334 nan 4.420 nan 0.000 0.271 252 P C -0.663 176.588 177.300 -0.082 0.000 1.216 252 P CA -0.310 62.731 63.100 -0.098 0.000 0.771 252 P CB 0.420 32.080 31.700 -0.067 0.000 0.864 253 I N 1.369 121.890 120.570 -0.081 0.000 2.436 253 I HA 0.491 4.659 4.170 -0.002 0.000 0.289 253 I C 0.332 176.507 176.117 0.097 0.000 1.010 253 I CA -1.302 59.981 61.300 -0.029 0.000 1.098 253 I CB 1.912 39.802 38.000 -0.182 0.000 1.266 253 I HN 0.263 nan 8.210 nan 0.000 0.434 254 A N 4.255 127.146 122.820 0.118 0.000 2.520 254 A HA 0.468 4.787 4.320 -0.002 0.000 0.245 254 A C 0.368 178.079 177.584 0.211 0.000 1.072 254 A CA 0.074 52.199 52.037 0.147 0.000 0.761 254 A CB -0.257 18.821 19.000 0.131 0.000 1.004 254 A HN 0.756 nan 8.150 nan 0.000 0.499 255 T N 1.808 116.464 114.554 0.170 0.000 2.792 255 T HA 0.794 5.142 4.350 -0.002 0.000 0.280 255 T C -0.330 174.490 174.700 0.201 0.000 0.990 255 T CA -0.992 61.204 62.100 0.160 0.000 0.960 255 T CB 1.366 70.215 68.868 -0.032 0.000 0.939 255 T HN 0.658 nan 8.240 nan 0.000 0.439 256 R N 1.129 121.753 120.500 0.207 0.000 2.836 256 R HA 0.932 5.271 4.340 -0.002 0.000 0.269 256 R C -0.158 176.265 176.300 0.205 0.000 1.010 256 R CA -0.690 55.495 56.100 0.142 0.000 0.930 256 R CB 2.028 32.381 30.300 0.088 0.000 1.218 256 R HN 1.263 nan 8.270 nan 0.000 0.473 257 G N 1.007 109.908 108.800 0.168 0.000 2.329 257 G HA2 0.028 3.987 3.960 -0.002 0.000 0.308 257 G HA3 0.028 3.987 3.960 -0.002 0.000 0.308 257 G C -1.836 173.078 174.900 0.023 0.000 1.587 257 G CA -0.986 44.214 45.100 0.166 0.000 0.978 257 G HN 0.343 nan 8.290 nan 0.000 0.685 258 N N -0.363 118.306 118.700 -0.051 0.000 2.392 258 N HA 0.753 5.491 4.740 -0.002 0.000 0.283 258 N C 0.268 175.707 175.510 -0.117 0.000 1.003 258 N CA 0.448 53.416 53.050 -0.136 0.000 0.892 258 N CB 2.023 40.448 38.487 -0.102 0.000 1.193 258 N HN 1.012 nan 8.380 nan 0.000 0.487 259 G N -0.348 108.345 108.800 -0.179 0.000 2.571 259 G HA2 0.600 4.559 3.960 -0.002 0.000 0.304 259 G HA3 0.600 4.559 3.960 -0.002 0.000 0.304 259 G C -1.057 173.784 174.900 -0.099 0.000 1.314 259 G CA -0.568 44.473 45.100 -0.098 0.000 0.975 259 G HN 0.480 nan 8.290 nan 0.000 0.485 260 S N -0.362 115.287 115.700 -0.086 0.000 2.568 260 S HA 0.880 5.349 4.470 -0.002 0.000 0.293 260 S C -0.993 173.546 174.600 -0.102 0.000 1.089 260 S CA -0.863 57.238 58.200 -0.164 0.000 0.945 260 S CB 1.738 64.798 63.200 -0.234 0.000 1.077 260 S HN 1.531 nan 8.310 nan 0.000 0.485 261 Y N -1.351 118.804 120.300 -0.242 0.000 2.609 261 Y HA 0.821 5.370 4.550 -0.002 0.000 0.336 261 Y C -2.006 173.740 175.900 -0.257 0.000 1.129 261 Y CA -1.968 55.980 58.100 -0.254 0.000 1.040 261 Y CB 0.432 38.840 38.460 -0.087 0.000 1.310 261 Y HN 0.513 nan 8.280 nan 0.000 0.460 262 F N 2.162 122.223 119.950 0.186 0.000 2.399 262 F HA 0.522 5.048 4.527 -0.002 0.000 0.334 262 F C 0.987 176.923 175.800 0.227 0.000 1.097 262 F CA -0.988 57.074 58.000 0.103 0.000 1.076 262 F CB 1.281 40.316 39.000 0.058 0.000 1.162 262 F HN 0.592 nan 8.300 nan 0.000 0.495 263 I N 0.653 121.429 120.570 0.344 0.000 2.429 263 I HA -0.064 4.105 4.170 -0.002 0.000 0.247 263 I C 1.051 177.265 176.117 0.161 0.000 1.099 263 I CA 0.655 62.107 61.300 0.254 0.000 1.422 263 I CB -0.127 37.965 38.000 0.152 0.000 1.112 263 I HN 0.470 nan 8.210 nan 0.000 0.430 264 K N 0.000 120.464 120.400 0.107 0.000 2.780 264 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 264 K CA 0.000 56.310 56.287 0.038 0.000 0.838 264 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543