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 3maz_1_A DATA FIRST_RESID 171 DATA SEQUENCE VLNPMPACFY TVSRKEATEM LQKNPSLGNM ILRPGSDSRN YSITIRQEID DATA SEQUENCE IPRIKHYKVM SVGQNYTIEL EKPVTLPNLF SVIDYFVKET RGNLRPFIA 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 171 V HA 0.000 nan 4.120 nan 0.000 0.244 171 V C 0.000 176.104 176.094 0.016 0.000 1.182 171 V CA 0.000 62.305 62.300 0.009 0.000 1.235 171 V CB 0.000 31.829 31.823 0.010 0.000 1.184 172 L N 2.573 123.806 121.223 0.016 0.000 2.295 172 L HA 0.684 5.023 4.340 -0.002 0.000 0.285 172 L C -0.148 176.757 176.870 0.059 0.000 1.035 172 L CA -0.282 54.576 54.840 0.030 0.000 0.806 172 L CB 1.510 43.582 42.059 0.021 0.000 1.214 172 L HN 0.857 nan 8.230 nan 0.000 0.426 173 N N 3.496 122.247 118.700 0.084 0.000 2.711 173 N HA 0.300 5.039 4.740 -0.002 0.000 0.263 173 N C -2.271 173.312 175.510 0.122 0.000 1.667 173 N CA -0.955 52.186 53.050 0.152 0.000 0.785 173 N CB 0.846 39.400 38.487 0.112 0.000 1.231 173 N HN 0.388 nan 8.380 nan 0.000 0.503 174 P HA 0.351 nan 4.420 nan 0.000 0.293 174 P C -0.176 177.071 177.300 -0.088 0.000 1.304 174 P CA -0.544 62.589 63.100 0.056 0.000 0.767 174 P CB 0.786 32.541 31.700 0.093 0.000 1.247 175 M N -0.306 119.178 119.600 -0.193 0.000 2.241 175 M HA 0.291 4.770 4.480 -0.002 0.000 0.335 175 M C -1.978 174.158 176.300 -0.273 0.000 1.122 175 M CA -2.153 52.891 55.300 -0.427 0.000 1.164 175 M CB -0.899 31.399 32.600 -0.503 0.000 1.459 175 M HN 0.185 nan 8.290 nan 0.000 0.461 176 P HA 0.014 nan 4.420 nan 0.000 0.267 176 P C 0.106 177.418 177.300 0.021 0.000 1.201 176 P CA 0.203 63.254 63.100 -0.081 0.000 0.775 176 P CB 0.369 31.969 31.700 -0.166 0.000 0.854 177 A N 2.170 125.043 122.820 0.088 0.000 1.978 177 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 177 A C 1.845 179.392 177.584 -0.062 0.000 1.170 177 A CA 2.007 54.059 52.037 0.025 0.000 0.636 177 A CB -1.617 17.418 19.000 0.059 0.000 0.810 177 A HN 0.775 nan 8.150 nan 0.000 0.448 178 C N -2.631 116.664 119.300 -0.009 0.000 2.578 178 C HA 0.550 5.009 4.460 -0.002 0.000 0.285 178 C C 0.707 175.603 174.990 -0.156 0.000 1.297 178 C CA -1.221 57.830 59.018 0.056 0.000 1.690 178 C CB -2.533 25.319 27.740 0.187 0.000 1.773 178 C HN 0.403 nan 8.230 nan 0.000 0.594 179 F N 2.520 122.189 119.950 -0.468 0.000 2.420 179 F HA 0.640 5.165 4.527 -0.003 0.000 0.352 179 F C -0.705 174.686 175.800 -0.683 0.000 1.108 179 F CA -0.410 57.351 58.000 -0.399 0.000 1.162 179 F CB 0.310 39.127 39.000 -0.305 0.000 1.118 179 F HN 0.304 nan 8.300 nan 0.000 0.510 180 Y N 1.998 121.771 120.300 -0.878 0.000 2.492 180 Y HA 0.259 4.807 4.550 -0.002 0.000 0.346 180 Y C 0.185 175.582 175.900 -0.839 0.000 0.997 180 Y CA -1.296 56.416 58.100 -0.646 0.000 1.025 180 Y CB 2.054 40.362 38.460 -0.253 0.000 1.263 180 Y HN 0.575 nan 8.280 nan 0.000 0.454 181 T N 0.482 114.795 114.554 -0.403 0.000 3.945 181 T HA 0.497 4.846 4.350 -0.002 0.000 0.306 181 T C -0.278 174.368 174.700 -0.089 0.000 1.475 181 T CA -0.423 61.545 62.100 -0.221 0.000 1.177 181 T CB -1.510 67.339 68.868 -0.033 0.000 1.272 181 T HN 0.520 nan 8.240 nan 0.000 0.930 182 V N -0.476 119.381 119.914 -0.094 0.000 3.074 182 V HA 0.920 5.039 4.120 -0.002 0.000 0.314 182 V C 0.215 176.281 176.094 -0.048 0.000 1.117 182 V CA -1.090 61.176 62.300 -0.057 0.000 1.014 182 V CB 1.598 33.381 31.823 -0.067 0.000 1.057 182 V HN 0.723 nan 8.190 nan 0.000 0.438 183 S N 1.486 117.159 115.700 -0.046 0.000 2.655 183 S HA 0.377 4.846 4.470 -0.002 0.000 0.265 183 S C 1.087 175.655 174.600 -0.053 0.000 1.240 183 S CA 0.182 58.354 58.200 -0.046 0.000 0.986 183 S CB 1.049 64.222 63.200 -0.045 0.000 0.985 183 S HN 1.099 nan 8.310 nan 0.000 0.562 184 R N 0.886 121.341 120.500 -0.075 0.000 2.091 184 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 184 R C 2.224 178.490 176.300 -0.056 0.000 1.136 184 R CA 1.855 57.890 56.100 -0.109 0.000 0.959 184 R CB -0.424 29.731 30.300 -0.241 0.000 0.856 184 R HN 0.824 nan 8.270 nan 0.000 0.437 185 K N 0.468 120.834 120.400 -0.057 0.000 2.057 185 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 185 K C 1.730 178.302 176.600 -0.046 0.000 1.050 185 K CA 1.745 58.009 56.287 -0.039 0.000 0.935 185 K CB 0.013 32.489 32.500 -0.039 0.000 0.715 185 K HN 0.324 nan 8.250 nan 0.000 0.439 186 E N 0.198 120.363 120.200 -0.058 0.000 2.077 186 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 186 E C 1.998 178.527 176.600 -0.119 0.000 0.989 186 E CA 1.058 57.410 56.400 -0.080 0.000 0.800 186 E CB -0.116 29.539 29.700 -0.075 0.000 0.746 186 E HN 0.431 nan 8.360 nan 0.000 0.452 187 A N 1.030 123.789 122.820 -0.102 0.000 1.877 187 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 187 A C 2.407 179.902 177.584 -0.148 0.000 1.186 187 A CA 1.911 53.864 52.037 -0.140 0.000 0.620 187 A CB -0.952 18.018 19.000 -0.049 0.000 0.822 187 A HN 0.176 nan 8.150 nan 0.000 0.443 188 T N 0.260 114.782 114.554 -0.053 0.000 2.684 188 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 188 T C 1.740 176.387 174.700 -0.089 0.000 1.036 188 T CA 1.850 63.928 62.100 -0.038 0.000 1.148 188 T CB -0.332 68.552 68.868 0.027 0.000 0.863 188 T HN 0.682 nan 8.240 nan 0.000 0.436 189 E N 0.642 120.786 120.200 -0.093 0.000 2.106 189 E HA -0.042 4.306 4.350 -0.002 0.000 0.192 189 E C 2.253 178.768 176.600 -0.142 0.000 0.984 189 E CA 0.964 57.308 56.400 -0.094 0.000 0.806 189 E CB -0.250 29.405 29.700 -0.075 0.000 0.750 189 E HN 0.485 nan 8.360 nan 0.000 0.458 190 M N 0.460 119.916 119.600 -0.240 0.000 2.117 190 M HA -0.172 4.306 4.480 -0.002 0.000 0.262 190 M C 2.255 178.282 176.300 -0.454 0.000 1.065 190 M CA 1.362 56.431 55.300 -0.385 0.000 1.114 190 M CB -0.184 32.023 32.600 -0.655 0.000 1.361 190 M HN 0.132 nan 8.290 nan 0.000 0.408 191 L N -0.493 120.468 121.223 -0.436 0.000 2.056 191 L HA -0.218 4.121 4.340 -0.002 0.000 0.207 191 L C 2.501 179.323 176.870 -0.080 0.000 1.078 191 L CA 1.360 56.036 54.840 -0.273 0.000 0.749 191 L CB -0.692 41.246 42.059 -0.202 0.000 0.901 191 L HN 0.411 nan 8.230 nan 0.000 0.433 192 Q N 0.008 119.763 119.800 -0.076 0.000 2.046 192 Q HA -0.241 4.098 4.340 -0.002 0.000 0.200 192 Q C 2.185 178.182 176.000 -0.005 0.000 0.975 192 Q CA 1.409 57.195 55.803 -0.028 0.000 0.836 192 Q CB -0.079 28.641 28.738 -0.031 0.000 0.896 192 Q HN 0.322 nan 8.270 nan 0.000 0.428 193 K N 0.738 121.131 120.400 -0.013 0.000 2.147 193 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 193 K C -0.124 176.511 176.600 0.058 0.000 1.049 193 K CA 1.136 57.431 56.287 0.014 0.000 0.936 193 K CB 0.228 32.730 32.500 0.003 0.000 0.722 193 K HN 0.087 nan 8.250 nan 0.000 0.446 194 N N -0.187 118.585 118.700 0.120 0.000 2.765 194 N HA 0.163 4.902 4.740 -0.002 0.000 0.277 194 N C -2.469 173.169 175.510 0.213 0.000 1.750 194 N CA -1.075 52.079 53.050 0.174 0.000 0.827 194 N CB 1.703 40.328 38.487 0.230 0.000 1.200 194 N HN -0.031 nan 8.380 nan 0.000 0.494 195 P HA -0.199 nan 4.420 nan 0.000 0.219 195 P C 1.366 178.721 177.300 0.091 0.000 1.146 195 P CA 1.155 64.322 63.100 0.113 0.000 0.808 195 P CB 0.221 31.958 31.700 0.063 0.000 0.779 196 S N -0.948 114.786 115.700 0.057 0.000 2.442 196 S HA -0.103 4.366 4.470 -0.002 0.000 0.236 196 S C 1.647 176.237 174.600 -0.018 0.000 1.007 196 S CA 1.005 59.215 58.200 0.017 0.000 0.965 196 S CB -1.435 61.767 63.200 0.003 0.000 0.773 196 S HN 0.146 nan 8.310 nan 0.000 0.504 197 L N 0.923 122.120 121.223 -0.043 0.000 2.567 197 L HA 0.419 4.758 4.340 -0.002 0.000 0.225 197 L C 1.312 178.075 176.870 -0.178 0.000 1.119 197 L CA 0.188 54.886 54.840 -0.235 0.000 0.871 197 L CB -0.633 41.053 42.059 -0.622 0.000 1.036 197 L HN 0.636 nan 8.230 nan 0.000 0.459 198 G N 1.177 110.020 108.800 0.073 0.000 2.353 198 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.424 198 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.424 198 G C -0.884 174.191 174.900 0.290 0.000 1.320 198 G CA -0.159 45.041 45.100 0.166 0.000 0.995 198 G HN 0.178 nan 8.290 nan 0.000 0.580 199 N N -1.289 117.533 118.700 0.204 0.000 2.307 199 N HA 0.375 5.114 4.740 -0.002 0.000 0.248 199 N C -0.028 175.543 175.510 0.101 0.000 1.322 199 N CA 0.244 53.378 53.050 0.139 0.000 0.861 199 N CB 0.664 39.204 38.487 0.089 0.000 1.303 199 N HN 0.900 nan 8.380 nan 0.000 0.498 200 M N 0.719 120.402 119.600 0.139 0.000 2.324 200 M HA 0.539 5.017 4.480 -0.002 0.000 0.288 200 M C -2.138 174.233 176.300 0.118 0.000 1.097 200 M CA -0.557 54.791 55.300 0.079 0.000 0.928 200 M CB 1.893 34.521 32.600 0.046 0.000 1.648 200 M HN -0.008 nan 8.290 nan 0.000 0.460 201 I N 4.404 125.008 120.570 0.056 0.000 2.545 201 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 201 I C -1.495 174.654 176.117 0.054 0.000 1.040 201 I CA -0.997 60.368 61.300 0.109 0.000 1.068 201 I CB 2.378 40.408 38.000 0.049 0.000 1.251 201 I HN 0.628 nan 8.210 nan 0.000 0.424 202 L N 7.660 128.926 121.223 0.072 0.000 2.295 202 L HA 0.666 5.004 4.340 -0.002 0.000 0.285 202 L C -0.340 176.609 176.870 0.132 0.000 1.035 202 L CA 0.143 55.035 54.840 0.086 0.000 0.806 202 L CB 0.714 42.813 42.059 0.067 0.000 1.214 202 L HN 0.695 nan 8.230 nan 0.000 0.426 203 R N 3.079 123.707 120.500 0.213 0.000 2.781 203 R HA 0.716 5.055 4.340 -0.002 0.000 0.269 203 R C -2.951 173.583 176.300 0.391 0.000 1.025 203 R CA -2.120 54.068 56.100 0.146 0.000 0.914 203 R CB 0.690 31.006 30.300 0.026 0.000 1.236 203 R HN 0.277 nan 8.270 nan 0.000 0.465 204 P HA 0.081 nan 4.420 nan 0.000 0.268 204 P C -0.281 177.048 177.300 0.047 0.000 1.205 204 P CA 0.165 63.368 63.100 0.173 0.000 0.771 204 P CB 0.663 32.434 31.700 0.119 0.000 0.858 205 G N 2.013 110.776 108.800 -0.063 0.000 2.380 205 G HA2 0.216 4.175 3.960 -0.002 0.000 0.262 205 G HA3 0.216 4.175 3.960 -0.002 0.000 0.262 205 G C -0.112 174.764 174.900 -0.041 0.000 1.243 205 G CA -0.172 44.911 45.100 -0.028 0.000 0.865 205 G HN 0.388 nan 8.290 nan 0.000 0.513 206 S N 1.473 117.156 115.700 -0.029 0.000 2.549 206 S HA 0.133 4.602 4.470 -0.002 0.000 0.286 206 S C 0.493 175.073 174.600 -0.033 0.000 1.314 206 S CA 0.330 58.509 58.200 -0.034 0.000 1.062 206 S CB 0.436 63.611 63.200 -0.041 0.000 0.865 206 S HN 0.742 nan 8.310 nan 0.000 0.498 207 D N 0.611 120.992 120.400 -0.032 0.000 2.911 207 D HA -0.147 4.492 4.640 -0.002 0.000 0.227 207 D C -0.103 176.177 176.300 -0.033 0.000 1.164 207 D CA 1.627 55.609 54.000 -0.029 0.000 0.782 207 D CB -1.438 39.347 40.800 -0.024 0.000 1.094 207 D HN 0.613 nan 8.370 nan 0.000 0.425 208 S N -2.219 113.452 115.700 -0.048 0.000 2.587 208 S HA 0.620 5.089 4.470 -0.002 0.000 0.269 208 S C 0.237 174.777 174.600 -0.100 0.000 1.154 208 S CA -1.091 57.074 58.200 -0.058 0.000 0.824 208 S CB 1.856 65.030 63.200 -0.044 0.000 1.118 208 S HN 0.125 nan 8.310 nan 0.000 0.462 209 R N 0.824 121.261 120.500 -0.105 0.000 2.320 209 R HA 0.322 4.660 4.340 -0.002 0.000 0.211 209 R C 0.090 176.221 176.300 -0.281 0.000 0.931 209 R CA 0.148 56.153 56.100 -0.160 0.000 1.071 209 R CB -0.666 29.581 30.300 -0.089 0.000 1.025 209 R HN 0.492 nan 8.270 nan 0.000 0.495 210 N N -0.048 118.521 118.700 -0.219 0.000 2.374 210 N HA 0.144 4.883 4.740 -0.002 0.000 0.284 210 N C -0.703 174.552 175.510 -0.425 0.000 1.280 210 N CA 0.052 52.996 53.050 -0.177 0.000 0.963 210 N CB 0.165 38.652 38.487 -0.000 0.000 1.141 210 N HN 0.031 nan 8.380 nan 0.000 0.565 211 Y N -1.003 119.360 120.300 0.103 0.000 2.634 211 Y HA 0.417 4.966 4.550 -0.000 0.000 0.340 211 Y C -0.059 175.896 175.900 0.092 0.000 1.058 211 Y CA -0.658 57.497 58.100 0.091 0.000 1.081 211 Y CB 1.793 40.281 38.460 0.046 0.000 1.295 211 Y HN 0.241 nan 8.280 nan 0.000 0.487 212 S N 1.778 117.640 115.700 0.270 0.000 2.548 212 S HA 0.650 5.119 4.470 -0.002 0.000 0.286 212 S C -1.469 173.231 174.600 0.166 0.000 1.098 212 S CA -0.681 57.637 58.200 0.197 0.000 0.930 212 S CB 1.401 64.684 63.200 0.139 0.000 1.070 212 S HN 0.319 nan 8.310 nan 0.000 0.480 213 I N 2.363 123.028 120.570 0.157 0.000 2.406 213 I HA 0.381 4.550 4.170 -0.002 0.000 0.290 213 I C -0.292 175.934 176.117 0.182 0.000 0.999 213 I CA -0.256 61.066 61.300 0.036 0.000 1.124 213 I CB 1.734 39.561 38.000 -0.289 0.000 1.289 213 I HN 0.509 nan 8.210 nan 0.000 0.441 214 T N 7.500 122.129 114.554 0.124 0.000 2.779 214 T HA 0.669 5.018 4.350 -0.002 0.000 0.280 214 T C -0.041 174.677 174.700 0.030 0.000 0.987 214 T CA -0.387 61.781 62.100 0.113 0.000 0.966 214 T CB 1.473 70.434 68.868 0.156 0.000 0.933 214 T HN 0.516 nan 8.240 nan 0.000 0.442 215 I N 0.296 120.878 120.570 0.020 0.000 2.892 215 I HA 0.804 4.973 4.170 -0.002 0.000 0.306 215 I C -0.612 175.501 176.117 -0.006 0.000 1.078 215 I CA -1.532 59.795 61.300 0.044 0.000 1.032 215 I CB 2.427 40.513 38.000 0.144 0.000 1.229 215 I HN 0.441 nan 8.210 nan 0.000 0.435 216 R N 3.367 123.874 120.500 0.012 0.000 2.422 216 R HA 0.439 4.778 4.340 -0.002 0.000 0.307 216 R C -1.264 175.053 176.300 0.028 0.000 1.004 216 R CA -0.362 55.740 56.100 0.002 0.000 0.882 216 R CB 1.405 31.700 30.300 -0.010 0.000 1.164 216 R HN 0.796 nan 8.270 nan 0.000 0.489 217 Q N 2.099 121.918 119.800 0.032 0.000 2.235 217 Q HA 0.238 4.577 4.340 -0.002 0.000 0.256 217 Q C -0.612 175.403 176.000 0.026 0.000 0.951 217 Q CA -0.575 55.251 55.803 0.037 0.000 0.890 217 Q CB 2.311 31.078 28.738 0.049 0.000 1.279 217 Q HN 0.560 nan 8.270 nan 0.000 0.444 218 E N 2.096 122.310 120.200 0.024 0.000 3.846 218 E HA 0.161 4.510 4.350 -0.002 0.000 0.216 218 E C 0.318 176.928 176.600 0.017 0.000 1.092 218 E CA 0.051 56.462 56.400 0.018 0.000 1.370 218 E CB 0.495 30.205 29.700 0.018 0.000 1.227 218 E HN 0.574 nan 8.360 nan 0.000 0.442 219 I N 1.344 121.925 120.570 0.018 0.000 2.141 219 I HA -0.218 3.951 4.170 -0.002 0.000 0.236 219 I C 2.100 178.225 176.117 0.012 0.000 1.071 219 I CA 1.486 62.795 61.300 0.015 0.000 1.345 219 I CB 0.093 38.103 38.000 0.017 0.000 1.066 219 I HN 0.270 nan 8.210 nan 0.000 0.406 220 D N 1.043 121.451 120.400 0.013 0.000 2.468 220 D HA 0.084 4.723 4.640 -0.002 0.000 0.243 220 D C 0.668 176.973 176.300 0.009 0.000 0.994 220 D CA 0.486 54.492 54.000 0.010 0.000 0.932 220 D CB -0.196 40.610 40.800 0.010 0.000 1.078 220 D HN 0.399 nan 8.370 nan 0.000 0.473 221 I N -3.336 117.240 120.570 0.010 0.000 3.074 221 I HA 0.573 4.741 4.170 -0.002 0.000 0.310 221 I C -2.985 173.137 176.117 0.009 0.000 1.153 221 I CA -2.931 58.374 61.300 0.008 0.000 0.993 221 I CB 2.477 40.481 38.000 0.006 0.000 1.237 221 I HN -0.369 nan 8.210 nan 0.000 0.443 222 P HA 0.282 nan 4.420 nan 0.000 0.267 222 P C -1.346 175.955 177.300 0.002 0.000 1.205 222 P CA -0.004 63.099 63.100 0.006 0.000 0.765 222 P CB 0.381 32.084 31.700 0.004 0.000 0.828 223 R N 2.894 123.394 120.500 0.001 0.000 2.564 223 R HA 0.526 4.864 4.340 -0.002 0.000 0.284 223 R C -0.796 175.489 176.300 -0.026 0.000 1.031 223 R CA -0.870 55.225 56.100 -0.008 0.000 0.904 223 R CB 1.834 32.136 30.300 0.002 0.000 1.199 223 R HN 0.363 nan 8.270 nan 0.000 0.443 224 I N 2.917 123.453 120.570 -0.056 0.000 2.336 224 I HA 0.363 4.531 4.170 -0.002 0.000 0.292 224 I C -0.041 175.938 176.117 -0.230 0.000 0.991 224 I CA -0.443 60.778 61.300 -0.132 0.000 1.227 224 I CB 1.316 39.248 38.000 -0.113 0.000 1.366 224 I HN 0.496 nan 8.210 nan 0.000 0.466 225 K N 5.579 125.792 120.400 -0.310 0.000 2.426 225 K HA 0.550 4.869 4.320 -0.002 0.000 0.251 225 K C -1.065 175.217 176.600 -0.531 0.000 0.941 225 K CA -0.802 55.278 56.287 -0.345 0.000 0.808 225 K CB 2.602 35.055 32.500 -0.080 0.000 1.265 225 K HN 0.501 nan 8.250 nan 0.000 0.432 226 H N 1.542 120.490 119.070 -0.204 0.000 2.572 226 H HA 0.353 4.908 4.556 -0.001 0.000 0.359 226 H C -1.118 174.008 175.328 -0.336 0.000 1.134 226 H CA -0.540 55.438 56.048 -0.117 0.000 1.187 226 H CB 1.299 31.026 29.762 -0.058 0.000 1.597 226 H HN 0.477 nan 8.280 nan 0.000 0.524 227 Y N 0.440 120.878 120.300 0.229 0.000 2.499 227 Y HA 0.290 4.839 4.550 -0.001 0.000 0.347 227 Y C 0.301 176.319 175.900 0.197 0.000 0.987 227 Y CA -0.920 57.320 58.100 0.233 0.000 1.044 227 Y CB 1.950 40.635 38.460 0.375 0.000 1.245 227 Y HN 0.291 nan 8.280 nan 0.000 0.461 228 K N 1.986 122.572 120.400 0.310 0.000 2.201 228 K HA 0.622 4.941 4.320 -0.002 0.000 0.278 228 K C -1.287 175.467 176.600 0.257 0.000 1.027 228 K CA -0.701 55.723 56.287 0.228 0.000 0.909 228 K CB 1.551 34.143 32.500 0.152 0.000 1.062 228 K HN 0.348 nan 8.250 nan 0.000 0.465 229 V N 5.155 125.217 119.914 0.247 0.000 2.349 229 V HA 0.255 4.374 4.120 -0.002 0.000 0.284 229 V C -0.430 175.837 176.094 0.288 0.000 1.014 229 V CA -0.830 61.629 62.300 0.266 0.000 0.826 229 V CB 1.193 33.162 31.823 0.243 0.000 1.009 229 V HN 0.717 nan 8.190 nan 0.000 0.431 230 M N 2.870 122.612 119.600 0.236 0.000 2.264 230 M HA 0.393 4.872 4.480 -0.002 0.000 0.352 230 M C 0.414 176.823 176.300 0.181 0.000 1.173 230 M CA -0.033 55.377 55.300 0.182 0.000 1.075 230 M CB 1.343 34.003 32.600 0.100 0.000 1.621 230 M HN 0.560 nan 8.290 nan 0.000 0.457 231 S N 2.601 118.372 115.700 0.118 0.000 2.474 231 S HA 0.499 4.968 4.470 -0.002 0.000 0.276 231 S C -0.664 173.864 174.600 -0.121 0.000 1.227 231 S CA -0.518 57.616 58.200 -0.109 0.000 1.050 231 S CB 0.070 63.232 63.200 -0.063 0.000 0.939 231 S HN 0.500 nan 8.310 nan 0.000 0.490 232 V N 5.960 125.761 119.914 -0.188 0.000 2.462 232 V HA 0.647 4.766 4.120 -0.002 0.000 0.288 232 V C 1.034 177.044 176.094 -0.140 0.000 1.020 232 V CA 0.058 62.290 62.300 -0.115 0.000 0.857 232 V CB 0.355 32.138 31.823 -0.066 0.000 1.013 232 V HN 1.297 nan 8.190 nan 0.000 0.431 233 G N 4.857 113.589 108.800 -0.113 0.000 2.591 233 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.298 233 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.298 233 G C 0.462 175.275 174.900 -0.144 0.000 1.195 233 G CA 0.812 45.852 45.100 -0.100 0.000 0.989 233 G HN 0.668 nan 8.290 nan 0.000 0.551 234 Q N 1.407 121.132 119.800 -0.126 0.000 2.246 234 Q HA 0.207 4.546 4.340 -0.002 0.000 0.202 234 Q C 0.446 176.330 176.000 -0.193 0.000 0.883 234 Q CA 0.007 55.728 55.803 -0.137 0.000 0.952 234 Q CB 0.190 28.889 28.738 -0.064 0.000 1.078 234 Q HN 0.476 nan 8.270 nan 0.000 0.493 235 N N -0.256 118.289 118.700 -0.258 0.000 2.890 235 N HA 0.418 5.157 4.740 -0.002 0.000 0.317 235 N C -1.209 174.013 175.510 -0.480 0.000 1.355 235 N CA -0.418 52.495 53.050 -0.228 0.000 0.803 235 N CB 1.022 39.464 38.487 -0.074 0.000 1.465 235 N HN -0.074 nan 8.380 nan 0.000 0.591 236 Y N -0.371 119.934 120.300 0.008 0.000 2.442 236 Y HA 0.342 4.890 4.550 -0.002 0.000 0.344 236 Y C -0.179 175.729 175.900 0.013 0.000 0.976 236 Y CA -0.583 57.532 58.100 0.025 0.000 1.040 236 Y CB 2.136 40.612 38.460 0.026 0.000 1.228 236 Y HN 0.192 nan 8.280 nan 0.000 0.451 237 T N 4.861 119.509 114.554 0.157 0.000 2.772 237 T HA 0.508 4.856 4.350 -0.002 0.000 0.288 237 T C -0.151 174.618 174.700 0.114 0.000 0.994 237 T CA -0.542 61.609 62.100 0.086 0.000 0.951 237 T CB 0.212 69.107 68.868 0.045 0.000 0.933 237 T HN 0.370 nan 8.240 nan 0.000 0.447 238 I N 3.348 123.961 120.570 0.071 0.000 2.396 238 I HA 0.119 4.288 4.170 -0.002 0.000 0.289 238 I C 0.773 176.945 176.117 0.092 0.000 1.056 238 I CA -0.435 60.936 61.300 0.118 0.000 1.365 238 I CB 0.596 38.624 38.000 0.047 0.000 1.407 238 I HN 0.448 nan 8.210 nan 0.000 0.509 239 E N 8.380 128.673 120.200 0.155 0.000 1.791 239 E HA 0.296 4.645 4.350 -0.002 0.000 0.263 239 E C -0.452 176.239 176.600 0.152 0.000 1.213 239 E CA 0.066 56.544 56.400 0.129 0.000 0.991 239 E CB 0.418 30.196 29.700 0.130 0.000 1.068 239 E HN 0.496 nan 8.360 nan 0.000 0.417 240 L N 0.485 121.767 121.223 0.099 0.000 2.256 240 L HA 0.267 4.606 4.340 -0.002 0.000 0.261 240 L C 1.786 178.696 176.870 0.067 0.000 1.022 240 L CA -0.914 53.989 54.840 0.104 0.000 0.828 240 L CB 1.060 43.156 42.059 0.061 0.000 1.374 240 L HN 0.252 nan 8.230 nan 0.000 0.436 241 E N 0.260 120.500 120.200 0.065 0.000 2.108 241 E HA -0.204 4.144 4.350 -0.002 0.000 0.203 241 E C -0.062 176.557 176.600 0.031 0.000 1.022 241 E CA 1.689 58.116 56.400 0.045 0.000 0.823 241 E CB 0.054 29.780 29.700 0.043 0.000 0.744 241 E HN 0.317 nan 8.360 nan 0.000 0.456 242 K N 1.525 121.941 120.400 0.026 0.000 2.414 242 K HA 0.228 4.547 4.320 -0.002 0.000 0.251 242 K C -2.514 174.083 176.600 -0.006 0.000 1.037 242 K CA -1.806 54.488 56.287 0.012 0.000 0.980 242 K CB 1.577 34.085 32.500 0.013 0.000 1.280 242 K HN 0.015 nan 8.250 nan 0.000 0.451 243 P HA -0.062 nan 4.420 nan 0.000 0.265 243 P C -0.449 176.807 177.300 -0.074 0.000 1.187 243 P CA -0.115 62.969 63.100 -0.026 0.000 0.766 243 P CB 0.813 32.511 31.700 -0.003 0.000 0.820 244 V N 3.384 123.215 119.914 -0.139 0.000 2.540 244 V HA 0.339 4.458 4.120 -0.002 0.000 0.302 244 V C 0.229 176.230 176.094 -0.156 0.000 1.035 244 V CA -0.231 61.930 62.300 -0.231 0.000 0.873 244 V CB 2.108 33.580 31.823 -0.585 0.000 0.992 244 V HN 0.553 nan 8.190 nan 0.000 0.428 245 T N 6.715 121.209 114.554 -0.099 0.000 2.792 245 T HA 0.762 5.111 4.350 -0.002 0.000 0.280 245 T C -0.559 174.131 174.700 -0.017 0.000 0.990 245 T CA -0.286 61.793 62.100 -0.035 0.000 0.960 245 T CB 0.930 69.787 68.868 -0.019 0.000 0.939 245 T HN 0.355 nan 8.240 nan 0.000 0.439 246 L N 4.592 125.836 121.223 0.036 0.000 2.371 246 L HA 0.483 4.822 4.340 -0.002 0.000 0.262 246 L C -1.542 175.404 176.870 0.127 0.000 1.006 246 L CA -2.538 52.343 54.840 0.069 0.000 0.818 246 L CB 2.655 44.757 42.059 0.072 0.000 1.354 246 L HN 0.308 nan 8.230 nan 0.000 0.415 247 P HA -0.061 nan 4.420 nan 0.000 0.225 247 P C -0.713 176.716 177.300 0.215 0.000 1.156 247 P CA 1.058 64.234 63.100 0.126 0.000 0.787 247 P CB 0.015 31.765 31.700 0.083 0.000 0.802 248 N N -2.561 116.269 118.700 0.217 0.000 3.020 248 N HA 0.182 4.921 4.740 -0.002 0.000 0.248 248 N C 0.353 175.784 175.510 -0.132 0.000 1.480 248 N CA -0.903 52.233 53.050 0.144 0.000 0.874 248 N CB 0.062 38.613 38.487 0.106 0.000 1.433 248 N HN -0.334 nan 8.380 nan 0.000 0.530 249 L N -0.751 120.182 121.223 -0.483 0.000 2.291 249 L HA 0.157 4.496 4.340 -0.002 0.000 0.214 249 L C 1.263 177.915 176.870 -0.363 0.000 1.120 249 L CA 0.998 55.463 54.840 -0.626 0.000 0.799 249 L CB -0.523 40.981 42.059 -0.925 0.000 0.925 249 L HN 0.489 nan 8.230 nan 0.000 0.446 250 F N -0.835 119.033 119.950 -0.137 0.000 2.146 250 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 250 F C 2.927 178.716 175.800 -0.019 0.000 1.096 250 F CA 1.305 59.263 58.000 -0.072 0.000 1.275 250 F CB -0.413 38.558 39.000 -0.049 0.000 1.008 250 F HN -0.012 nan 8.300 nan 0.000 0.480 251 S N 0.100 115.911 115.700 0.184 0.000 2.368 251 S HA -0.150 4.319 4.470 -0.002 0.000 0.225 251 S C 2.164 176.862 174.600 0.162 0.000 1.030 251 S CA 1.231 59.522 58.200 0.153 0.000 0.999 251 S CB -0.486 62.792 63.200 0.129 0.000 0.844 251 S HN 0.104 nan 8.310 nan 0.000 0.459 252 V N 2.465 122.443 119.914 0.106 0.000 2.343 252 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 252 V C 2.351 178.620 176.094 0.292 0.000 1.051 252 V CA 1.440 63.848 62.300 0.181 0.000 1.036 252 V CB -0.574 31.272 31.823 0.038 0.000 0.654 252 V HN 0.480 nan 8.190 nan 0.000 0.451 253 I N 0.598 121.250 120.570 0.137 0.000 2.226 253 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 253 I C 2.373 178.608 176.117 0.197 0.000 1.100 253 I CA 2.146 63.524 61.300 0.131 0.000 1.374 253 I CB -1.343 36.699 38.000 0.070 0.000 1.057 253 I HN 0.475 nan 8.210 nan 0.000 0.413 254 D N 0.003 120.509 120.400 0.176 0.000 2.123 254 D HA -0.309 4.330 4.640 -0.002 0.000 0.196 254 D C 2.369 178.753 176.300 0.140 0.000 0.992 254 D CA 1.306 55.388 54.000 0.137 0.000 0.833 254 D CB -0.218 40.655 40.800 0.121 0.000 0.954 254 D HN 0.354 nan 8.370 nan 0.000 0.455 255 Y N -0.515 119.847 120.300 0.102 0.000 2.181 255 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 255 Y C 1.697 177.601 175.900 0.007 0.000 1.146 255 Y CA 1.523 59.649 58.100 0.043 0.000 1.164 255 Y CB -0.389 38.086 38.460 0.024 0.000 0.982 255 Y HN -0.009 nan 8.280 nan 0.000 0.515 256 F N -0.908 119.041 119.950 -0.002 0.000 2.171 256 F HA -0.230 4.295 4.527 -0.003 0.000 0.300 256 F C 2.337 178.044 175.800 -0.155 0.000 1.090 256 F CA 1.589 59.527 58.000 -0.104 0.000 1.293 256 F CB -0.817 38.162 39.000 -0.036 0.000 1.013 256 F HN -0.092 nan 8.300 nan 0.000 0.486 257 V N -0.088 119.873 119.914 0.079 0.000 2.307 257 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 257 V C 2.403 178.451 176.094 -0.076 0.000 1.045 257 V CA 2.049 64.359 62.300 0.016 0.000 1.024 257 V CB -0.595 31.251 31.823 0.037 0.000 0.651 257 V HN 0.234 nan 8.190 nan 0.000 0.449 258 K N 0.238 120.562 120.400 -0.127 0.000 2.026 258 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 258 K C 2.183 178.626 176.600 -0.261 0.000 1.048 258 K CA 2.073 58.258 56.287 -0.170 0.000 0.929 258 K CB -0.165 32.239 32.500 -0.160 0.000 0.713 258 K HN 0.379 nan 8.250 nan 0.000 0.439 259 E N 0.180 120.090 120.200 -0.484 0.000 2.153 259 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 259 E C 1.246 177.681 176.600 -0.274 0.000 0.988 259 E CA 1.828 57.927 56.400 -0.500 0.000 0.811 259 E CB -0.098 29.063 29.700 -0.898 0.000 0.746 259 E HN 0.492 nan 8.360 nan 0.000 0.466 260 T N -2.461 111.968 114.554 -0.209 0.000 3.206 260 T HA 0.224 4.573 4.350 -0.002 0.000 0.253 260 T C 0.267 174.924 174.700 -0.072 0.000 1.042 260 T CA -0.086 61.949 62.100 -0.110 0.000 0.931 260 T CB -0.335 68.496 68.868 -0.060 0.000 1.029 260 T HN 0.189 nan 8.240 nan 0.000 0.564 261 R N 0.527 120.975 120.500 -0.087 0.000 3.516 261 R HA -0.194 4.145 4.340 -0.002 0.000 0.271 261 R C 1.277 177.556 176.300 -0.035 0.000 1.098 261 R CA 0.457 56.522 56.100 -0.058 0.000 0.732 261 R CB -2.250 28.023 30.300 -0.045 0.000 1.152 261 R HN 0.904 nan 8.270 nan 0.000 0.455 262 G N -0.589 108.193 108.800 -0.030 0.000 2.176 262 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.253 262 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.253 262 G C 0.560 175.461 174.900 0.003 0.000 0.979 262 G CA 0.369 45.463 45.100 -0.010 0.000 0.641 262 G HN 0.527 nan 8.290 nan 0.000 0.530 263 N N -0.240 118.461 118.700 0.001 0.000 2.270 263 N HA 0.034 4.773 4.740 -0.002 0.000 0.181 263 N C 0.939 176.468 175.510 0.032 0.000 1.016 263 N CA 0.509 53.567 53.050 0.014 0.000 0.870 263 N CB -0.048 38.446 38.487 0.010 0.000 0.979 263 N HN 0.521 nan 8.380 nan 0.000 0.431 264 L N 2.070 123.317 121.223 0.041 0.000 2.312 264 L HA 0.360 4.699 4.340 -0.002 0.000 0.281 264 L C -0.134 176.774 176.870 0.064 0.000 1.070 264 L CA -0.514 54.366 54.840 0.068 0.000 0.805 264 L CB 1.311 43.434 42.059 0.106 0.000 1.174 264 L HN 0.044 nan 8.230 nan 0.000 0.434 265 R N 3.609 124.153 120.500 0.073 0.000 2.538 265 R HA 0.389 4.728 4.340 -0.002 0.000 0.292 265 R C -2.645 173.712 176.300 0.096 0.000 1.008 265 R CA -2.340 53.801 56.100 0.069 0.000 0.896 265 R CB 1.908 32.240 30.300 0.053 0.000 1.187 265 R HN 0.285 nan 8.270 nan 0.000 0.440 266 P HA -0.063 nan 4.420 nan 0.000 0.264 266 P C -0.312 177.091 177.300 0.171 0.000 1.183 266 P CA 0.017 63.194 63.100 0.129 0.000 0.763 266 P CB 0.362 32.120 31.700 0.097 0.000 0.807 267 F N 5.182 125.192 119.950 0.101 0.000 2.466 267 F HA 0.178 4.705 4.527 -0.001 0.000 0.363 267 F C 0.228 176.141 175.800 0.187 0.000 1.109 267 F CA -0.269 57.796 58.000 0.108 0.000 1.161 267 F CB 0.074 39.125 39.000 0.084 0.000 1.117 267 F HN 0.130 nan 8.300 nan 0.000 0.539 268 I N 7.552 127.923 120.570 -0.331 0.000 2.347 268 I HA 0.287 4.456 4.170 -0.002 0.000 0.283 268 I C 0.694 176.562 176.117 -0.416 0.000 1.058 268 I CA -0.406 60.786 61.300 -0.179 0.000 1.202 268 I CB -0.092 37.845 38.000 -0.105 0.000 1.386 268 I HN 0.666 nan 8.210 nan 0.000 0.475 269 A N 0.000 122.666 122.820 -0.256 0.000 2.254 269 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 269 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 269 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 269 A HN 0.000 nan 8.150 nan 0.000 0.486