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 2b44_1_A DATA FIRST_RESID 186 DATA SEQUENCE AKDASWLTSR KQLQPYGQYH GGGAHYGVDY AMPENSPVYS LTDGTVVQAG DATA SEQUENCE WSNYGGGNQV TIKEANSNNY QWYMHNNRLT VSAGDKVKAG DQIAYSGSTG DATA SEQUENCE NSTAPHVHFQ RMSGGIGNQY AVDPTSYLQ 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 186 A HA 0.000 nan 4.320 nan 0.000 0.244 186 A C 0.000 177.394 177.584 -0.316 0.000 1.274 186 A CA 0.000 51.590 52.037 -0.746 0.000 0.836 186 A CB 0.000 18.619 19.000 -0.636 0.000 0.831 187 K N 1.254 121.572 120.400 -0.136 0.000 2.371 187 K HA 0.572 4.894 4.320 0.004 0.000 0.251 187 K C -1.155 175.436 176.600 -0.014 0.000 0.934 187 K CA -0.786 55.458 56.287 -0.072 0.000 0.798 187 K CB 1.679 34.158 32.500 -0.034 0.000 1.204 187 K HN 0.691 nan 8.250 nan 0.000 0.427 188 D N 0.885 121.268 120.400 -0.029 0.000 2.772 188 D HA -0.187 4.455 4.640 0.004 0.000 0.233 188 D C 0.238 176.581 176.300 0.072 0.000 1.143 188 D CA 1.095 55.095 54.000 -0.001 0.000 0.700 188 D CB -0.978 39.812 40.800 -0.018 0.000 1.076 188 D HN 0.728 nan 8.370 nan 0.000 0.430 189 A N -0.189 122.596 122.820 -0.059 0.000 2.308 189 A HA 0.154 4.476 4.320 0.004 0.000 0.217 189 A C 2.049 179.351 177.584 -0.470 0.000 1.216 189 A CA 0.885 52.776 52.037 -0.244 0.000 0.864 189 A CB 0.104 18.921 19.000 -0.305 0.000 0.902 189 A HN 0.343 nan 8.150 nan 0.000 0.499 190 S N 0.232 115.804 115.700 -0.214 0.000 2.447 190 S HA -0.182 4.290 4.470 0.004 0.000 0.233 190 S C 1.823 176.312 174.600 -0.184 0.000 1.006 190 S CA 0.901 58.982 58.200 -0.198 0.000 0.957 190 S CB -0.956 62.193 63.200 -0.084 0.000 0.773 190 S HN 0.893 nan 8.310 nan 0.000 0.507 191 W N 0.928 122.181 121.300 -0.078 0.000 2.364 191 W HA -0.002 4.660 4.660 0.003 0.000 0.281 191 W C 1.475 177.968 176.519 -0.044 0.000 1.219 191 W CA 0.439 57.775 57.345 -0.015 0.000 1.220 191 W CB -0.834 28.676 29.460 0.084 0.000 1.127 191 W HN 0.404 nan 8.180 nan 0.000 0.556 192 L N 2.170 122.716 121.223 -1.128 0.000 2.349 192 L HA 0.061 4.403 4.340 0.004 0.000 0.200 192 L C 2.824 179.114 176.870 -0.966 0.000 1.064 192 L CA 2.768 56.880 54.840 -1.214 0.000 0.821 192 L CB -0.954 39.978 42.059 -1.878 0.000 1.027 192 L HN -0.008 nan 8.230 nan 0.000 0.476 193 T N -3.033 111.066 114.554 -0.759 0.000 3.035 193 T HA -0.086 4.266 4.350 0.004 0.000 0.268 193 T C 1.804 176.352 174.700 -0.254 0.000 1.109 193 T CA 0.975 62.776 62.100 -0.498 0.000 1.119 193 T CB -0.789 67.879 68.868 -0.335 0.000 0.900 193 T HN 0.438 nan 8.240 nan 0.000 0.503 194 S N 0.784 116.354 115.700 -0.216 0.000 2.515 194 S HA 0.103 4.575 4.470 0.004 0.000 0.231 194 S C 1.001 175.586 174.600 -0.025 0.000 0.987 194 S CA -0.440 57.709 58.200 -0.085 0.000 0.936 194 S CB -0.336 62.835 63.200 -0.048 0.000 0.766 194 S HN 0.344 nan 8.310 nan 0.000 0.528 195 R N 2.746 123.218 120.500 -0.047 0.000 2.500 195 R HA 0.325 4.667 4.340 0.004 0.000 0.275 195 R C 0.240 176.683 176.300 0.237 0.000 1.051 195 R CA -0.449 55.709 56.100 0.097 0.000 1.088 195 R CB 0.478 30.849 30.300 0.119 0.000 1.063 195 R HN 0.589 nan 8.270 nan 0.000 0.511 196 K N 1.321 121.847 120.400 0.209 0.000 2.295 196 K HA 0.094 4.416 4.320 0.004 0.000 0.270 196 K C -0.427 176.300 176.600 0.211 0.000 1.011 196 K CA -0.250 56.151 56.287 0.190 0.000 0.953 196 K CB 0.782 33.356 32.500 0.124 0.000 0.956 196 K HN 0.358 nan 8.250 nan 0.000 0.477 197 Q N 2.711 122.564 119.800 0.090 0.000 2.307 197 Q HA 0.103 4.446 4.340 0.004 0.000 0.259 197 Q C 0.612 176.637 176.000 0.041 0.000 0.998 197 Q CA -0.213 55.545 55.803 -0.075 0.000 0.923 197 Q CB 0.991 29.638 28.738 -0.151 0.000 1.196 197 Q HN 0.657 nan 8.270 nan 0.000 0.416 198 L N 1.166 122.424 121.223 0.058 0.000 2.162 198 L HA -0.041 4.301 4.340 0.004 0.000 0.205 198 L C 0.506 177.451 176.870 0.124 0.000 1.086 198 L CA 0.903 55.805 54.840 0.103 0.000 0.778 198 L CB 0.190 42.301 42.059 0.086 0.000 0.928 198 L HN 0.536 nan 8.230 nan 0.000 0.446 199 Q N 0.013 119.838 119.800 0.042 0.000 2.271 199 Q HA 0.392 4.734 4.340 0.004 0.000 0.268 199 Q C -2.542 173.437 176.000 -0.035 0.000 1.021 199 Q CA -1.794 53.976 55.803 -0.054 0.000 0.802 199 Q CB 2.684 31.402 28.738 -0.033 0.000 1.282 199 Q HN -0.117 nan 8.270 nan 0.000 0.431 200 P HA 0.118 nan 4.420 nan 0.000 0.278 200 P C -0.652 176.618 177.300 -0.051 0.000 1.258 200 P CA -0.498 62.545 63.100 -0.096 0.000 0.811 200 P CB 0.778 32.402 31.700 -0.127 0.000 1.063 201 Y N 0.687 120.857 120.300 -0.217 0.000 2.597 201 Y HA 0.312 4.864 4.550 0.003 0.000 0.336 201 Y C 1.486 177.252 175.900 -0.223 0.000 1.216 201 Y CA 2.363 60.291 58.100 -0.288 0.000 1.463 201 Y CB -0.148 38.179 38.460 -0.221 0.000 1.303 201 Y HN 0.889 nan 8.280 nan 0.000 0.576 202 G N 3.689 111.841 108.800 -1.079 0.000 2.992 202 G HA2 -0.160 3.802 3.960 0.004 0.000 0.229 202 G HA3 -0.160 3.802 3.960 0.004 0.000 0.229 202 G C -0.746 173.799 174.900 -0.592 0.000 1.969 202 G CA -0.003 44.603 45.100 -0.824 0.000 1.603 202 G HN 0.677 nan 8.290 nan 0.000 0.573 203 Q N -0.270 119.295 119.800 -0.392 0.000 2.389 203 Q HA 0.729 5.071 4.340 0.004 0.000 0.277 203 Q C -1.175 174.642 176.000 -0.305 0.000 1.082 203 Q CA -0.729 54.883 55.803 -0.318 0.000 0.810 203 Q CB 1.739 30.360 28.738 -0.196 0.000 1.374 203 Q HN 0.489 nan 8.270 nan 0.000 0.422 204 Y N 1.610 121.801 120.300 -0.182 0.000 2.550 204 Y HA -0.060 4.492 4.550 0.003 0.000 0.343 204 Y C 1.776 177.564 175.900 -0.188 0.000 1.245 204 Y CA 0.588 58.539 58.100 -0.248 0.000 1.462 204 Y CB 0.448 38.775 38.460 -0.222 0.000 1.340 204 Y HN 0.726 nan 8.280 nan 0.000 0.604 205 H N 1.971 121.098 119.070 0.095 0.000 2.255 205 H HA -0.188 4.370 4.556 0.004 0.000 0.290 205 H C 1.695 177.038 175.328 0.026 0.000 1.087 205 H CA 1.992 58.062 56.048 0.037 0.000 1.213 205 H CB -0.554 29.222 29.762 0.023 0.000 1.349 205 H HN 0.839 nan 8.280 nan 0.000 0.487 206 G N -0.747 108.144 108.800 0.153 0.000 3.651 206 G HA2 0.361 4.323 3.960 0.004 0.000 0.279 206 G HA3 0.361 4.323 3.960 0.004 0.000 0.279 206 G C 0.759 175.690 174.900 0.051 0.000 1.024 206 G CA 0.455 45.601 45.100 0.077 0.000 0.813 206 G HN 0.612 nan 8.290 nan 0.000 0.518 207 G N -0.397 108.453 108.800 0.083 0.000 3.039 207 G HA2 0.615 4.577 3.960 0.004 0.000 0.159 207 G HA3 0.615 4.577 3.960 0.004 0.000 0.159 207 G C 0.415 175.374 174.900 0.097 0.000 1.284 207 G CA 0.017 45.165 45.100 0.080 0.000 0.996 207 G HN 0.368 nan 8.290 nan 0.000 0.592 208 G N -0.953 107.939 108.800 0.153 0.000 2.641 208 G HA2 0.587 4.549 3.960 0.004 0.000 0.239 208 G HA3 0.587 4.549 3.960 0.004 0.000 0.239 208 G C 0.300 175.193 174.900 -0.012 0.000 1.402 208 G CA 0.275 45.419 45.100 0.074 0.000 1.046 208 G HN 1.145 nan 8.290 nan 0.000 0.565 209 A N -0.667 122.084 122.820 -0.116 0.000 2.540 209 A HA 0.408 4.730 4.320 0.004 0.000 0.239 209 A C -0.022 177.244 177.584 -0.530 0.000 1.061 209 A CA 0.276 52.072 52.037 -0.401 0.000 0.758 209 A CB -0.397 18.325 19.000 -0.464 0.000 0.991 209 A HN 0.790 nan 8.150 nan 0.000 0.502 210 H N 1.891 120.395 119.070 -0.944 0.000 2.744 210 H HA 0.432 4.991 4.556 0.003 0.000 0.339 210 H C -1.063 173.781 175.328 -0.806 0.000 1.004 210 H CA -0.590 54.924 56.048 -0.891 0.000 1.257 210 H CB 0.920 29.985 29.762 -1.162 0.000 1.552 210 H HN 0.712 nan 8.280 nan 0.000 0.522 211 Y N 2.612 122.777 120.300 -0.224 0.000 2.458 211 Y HA 0.291 4.844 4.550 0.004 0.000 0.256 211 Y C 1.225 177.097 175.900 -0.046 0.000 1.159 211 Y CA 0.423 58.440 58.100 -0.138 0.000 1.261 211 Y CB 1.326 39.820 38.460 0.058 0.000 1.119 211 Y HN 0.622 nan 8.280 nan 0.000 0.524 212 G N -0.832 107.765 108.800 -0.339 0.000 3.021 212 G HA2 0.515 4.477 3.960 0.004 0.000 0.290 212 G HA3 0.515 4.477 3.960 0.004 0.000 0.290 212 G C -1.707 172.743 174.900 -0.750 0.000 1.291 212 G CA -0.603 44.194 45.100 -0.506 0.000 0.834 212 G HN -0.170 nan 8.290 nan 0.000 0.564 213 V N 0.179 119.806 119.914 -0.479 0.000 2.604 213 V HA 0.617 4.739 4.120 0.004 0.000 0.305 213 V C -1.498 174.545 176.094 -0.086 0.000 1.043 213 V CA -0.847 61.302 62.300 -0.252 0.000 0.888 213 V CB 1.936 33.635 31.823 -0.207 0.000 0.995 213 V HN 0.593 nan 8.190 nan 0.000 0.429 214 D N 5.377 125.833 120.400 0.094 0.000 2.280 214 D HA 0.393 5.035 4.640 0.004 0.000 0.236 214 D C -1.151 175.185 176.300 0.060 0.000 1.082 214 D CA 0.418 54.566 54.000 0.247 0.000 0.834 214 D CB 1.224 42.181 40.800 0.263 0.000 1.100 214 D HN 0.518 nan 8.370 nan 0.000 0.486 215 Y N 0.657 121.116 120.300 0.264 0.000 2.360 215 Y HA 0.475 5.027 4.550 0.003 0.000 0.337 215 Y C 0.767 176.805 175.900 0.231 0.000 1.039 215 Y CA -1.106 57.107 58.100 0.189 0.000 1.109 215 Y CB 1.428 39.959 38.460 0.118 0.000 1.201 215 Y HN 0.376 nan 8.280 nan 0.000 0.458 216 A N 3.771 126.802 122.820 0.350 0.000 2.511 216 A HA 0.432 4.754 4.320 0.004 0.000 0.242 216 A C -0.398 177.348 177.584 0.270 0.000 1.069 216 A CA 0.114 52.318 52.037 0.278 0.000 0.763 216 A CB -0.127 18.994 19.000 0.202 0.000 1.001 216 A HN 0.712 nan 8.150 nan 0.000 0.498 217 M N 3.610 123.359 119.600 0.249 0.000 2.274 217 M HA 0.439 4.922 4.480 0.004 0.000 0.272 217 M C -2.880 173.529 176.300 0.181 0.000 1.053 217 M CA -1.753 53.680 55.300 0.222 0.000 0.978 217 M CB 1.999 34.752 32.600 0.256 0.000 1.836 217 M HN 0.284 nan 8.290 nan 0.000 0.484 218 P HA 0.063 nan 4.420 nan 0.000 0.265 218 P C -1.018 176.357 177.300 0.126 0.000 1.187 218 P CA 0.067 63.243 63.100 0.127 0.000 0.766 218 P CB 0.391 32.158 31.700 0.112 0.000 0.820 219 E N 3.132 123.397 120.200 0.108 0.000 2.452 219 E HA -0.083 4.269 4.350 0.004 0.000 0.261 219 E C 0.261 176.921 176.600 0.101 0.000 0.987 219 E CA 0.221 56.681 56.400 0.100 0.000 0.926 219 E CB -0.319 29.428 29.700 0.079 0.000 0.934 219 E HN 0.340 nan 8.360 nan 0.000 0.452 220 N N 1.823 120.595 118.700 0.119 0.000 2.747 220 N HA -0.177 4.565 4.740 0.004 0.000 0.249 220 N C -1.142 174.501 175.510 0.221 0.000 1.107 220 N CA 1.054 54.200 53.050 0.161 0.000 0.707 220 N CB -1.473 37.047 38.487 0.054 0.000 1.054 220 N HN 0.273 nan 8.380 nan 0.000 0.555 221 S N 1.124 116.920 115.700 0.161 0.000 2.592 221 S HA 0.335 4.807 4.470 0.004 0.000 0.271 221 S C -1.868 172.722 174.600 -0.016 0.000 1.326 221 S CA -0.706 57.563 58.200 0.114 0.000 1.024 221 S CB 1.230 64.511 63.200 0.135 0.000 0.921 221 S HN 0.121 nan 8.310 nan 0.000 0.527 222 P HA 0.194 nan 4.420 nan 0.000 0.271 222 P C -1.125 175.659 177.300 -0.861 0.000 1.216 222 P CA -0.201 62.491 63.100 -0.679 0.000 0.771 222 P CB 0.440 31.683 31.700 -0.761 0.000 0.864 223 V N 5.040 124.375 119.914 -0.965 0.000 2.459 223 V HA 0.362 4.484 4.120 0.004 0.000 0.295 223 V C -0.364 175.033 176.094 -1.161 0.000 1.029 223 V CA -0.414 61.359 62.300 -0.878 0.000 0.874 223 V CB 0.761 32.428 31.823 -0.261 0.000 0.985 223 V HN 0.416 nan 8.190 nan 0.000 0.438 224 Y N 1.205 120.862 120.300 -1.072 0.000 2.509 224 Y HA 0.515 5.067 4.550 0.004 0.000 0.341 224 Y C 0.742 176.490 175.900 -0.253 0.000 1.038 224 Y CA -0.787 56.923 58.100 -0.650 0.000 1.089 224 Y CB 1.875 39.875 38.460 -0.767 0.000 1.241 224 Y HN 0.555 nan 8.280 nan 0.000 0.468 225 S N 1.534 117.211 115.700 -0.038 0.000 2.537 225 S HA 0.121 4.593 4.470 0.004 0.000 0.286 225 S C 0.724 175.494 174.600 0.284 0.000 1.299 225 S CA -0.309 57.933 58.200 0.070 0.000 1.067 225 S CB 0.072 63.300 63.200 0.047 0.000 0.864 225 S HN 0.723 nan 8.310 nan 0.000 0.494 226 L N 3.802 125.286 121.223 0.436 0.000 2.599 226 L HA 0.188 4.530 4.340 0.004 0.000 0.230 226 L C 1.191 178.224 176.870 0.272 0.000 1.141 226 L CA 0.236 55.279 54.840 0.338 0.000 0.877 226 L CB 0.006 42.237 42.059 0.288 0.000 1.009 226 L HN 0.610 nan 8.230 nan 0.000 0.447 227 T N -1.473 113.242 114.554 0.268 0.000 2.900 227 T HA 0.250 4.602 4.350 0.004 0.000 0.303 227 T C -1.189 173.590 174.700 0.131 0.000 1.142 227 T CA -0.811 61.416 62.100 0.211 0.000 1.007 227 T CB 1.544 70.572 68.868 0.266 0.000 1.156 227 T HN -0.169 nan 8.240 nan 0.000 0.490 228 D N 1.545 121.999 120.400 0.089 0.000 2.414 228 D HA 0.573 5.215 4.640 0.004 0.000 0.242 228 D C 0.729 177.059 176.300 0.051 0.000 1.129 228 D CA 0.970 55.003 54.000 0.055 0.000 0.885 228 D CB 1.209 42.030 40.800 0.035 0.000 1.198 228 D HN 0.928 nan 8.370 nan 0.000 0.437 229 G N 0.477 109.299 108.800 0.037 0.000 2.399 229 G HA2 0.329 4.291 3.960 0.004 0.000 0.256 229 G HA3 0.329 4.291 3.960 0.004 0.000 0.256 229 G C -1.346 173.568 174.900 0.022 0.000 1.236 229 G CA -0.606 44.505 45.100 0.019 0.000 0.914 229 G HN 0.393 nan 8.290 nan 0.000 0.482 230 T N 0.500 115.067 114.554 0.022 0.000 2.848 230 T HA 0.536 4.888 4.350 0.004 0.000 0.285 230 T C -0.197 174.541 174.700 0.064 0.000 0.995 230 T CA -0.308 61.813 62.100 0.035 0.000 0.970 230 T CB 1.847 70.731 68.868 0.026 0.000 0.976 230 T HN 0.679 nan 8.240 nan 0.000 0.441 231 V N 4.637 124.591 119.914 0.067 0.000 2.421 231 V HA 0.053 4.175 4.120 0.004 0.000 0.271 231 V C 1.603 177.755 176.094 0.096 0.000 1.031 231 V CA 0.115 62.469 62.300 0.089 0.000 1.032 231 V CB 0.348 32.210 31.823 0.066 0.000 1.009 231 V HN 0.889 nan 8.190 nan 0.000 0.477 232 V N 1.309 121.301 119.914 0.129 0.000 3.471 232 V HA 0.290 4.412 4.120 0.004 0.000 0.258 232 V C 0.439 176.605 176.094 0.120 0.000 1.192 232 V CA 0.633 63.007 62.300 0.125 0.000 1.116 232 V CB 0.186 32.102 31.823 0.156 0.000 0.792 232 V HN 0.784 nan 8.190 nan 0.000 0.459 233 Q N 0.648 120.531 119.800 0.139 0.000 2.352 233 Q HA 0.693 5.035 4.340 0.004 0.000 0.270 233 Q C -1.991 174.084 176.000 0.125 0.000 1.006 233 Q CA 0.237 56.118 55.803 0.130 0.000 0.880 233 Q CB 2.251 31.084 28.738 0.158 0.000 1.392 233 Q HN 0.649 nan 8.270 nan 0.000 0.401 234 A N 1.822 124.699 122.820 0.096 0.000 2.509 234 A HA 0.854 5.176 4.320 0.004 0.000 0.282 234 A C -0.357 177.276 177.584 0.083 0.000 1.054 234 A CA 0.338 52.426 52.037 0.085 0.000 0.820 234 A CB 1.020 20.063 19.000 0.071 0.000 1.333 234 A HN 1.261 nan 8.150 nan 0.000 0.409 235 G N 0.886 109.739 108.800 0.088 0.000 2.350 235 G HA2 0.268 4.230 3.960 0.004 0.000 0.276 235 G HA3 0.268 4.230 3.960 0.004 0.000 0.276 235 G C -1.139 173.853 174.900 0.154 0.000 1.313 235 G CA -0.378 44.798 45.100 0.128 0.000 0.903 235 G HN 1.403 nan 8.290 nan 0.000 0.490 236 W N 2.196 123.496 121.300 0.002 0.000 2.304 236 W HA 0.547 5.209 4.660 0.003 0.000 0.313 236 W C 0.509 177.013 176.519 -0.025 0.000 1.323 236 W CA 0.374 57.712 57.345 -0.011 0.000 1.223 236 W CB 1.280 30.732 29.460 -0.013 0.000 1.237 236 W HN 0.617 nan 8.180 nan 0.000 0.535 237 S N 4.661 119.967 115.700 -0.656 0.000 2.531 237 S HA 0.003 4.475 4.470 0.004 0.000 0.279 237 S C 0.947 175.201 174.600 -0.576 0.000 1.305 237 S CA -0.225 57.657 58.200 -0.529 0.000 1.058 237 S CB 0.519 63.384 63.200 -0.558 0.000 0.899 237 S HN 0.574 nan 8.310 nan 0.000 0.493 238 N N 3.197 121.715 118.700 -0.304 0.000 2.521 238 N HA 0.090 4.832 4.740 0.004 0.000 0.188 238 N C -0.038 175.087 175.510 -0.643 0.000 1.146 238 N CA 0.625 53.450 53.050 -0.374 0.000 0.893 238 N CB -0.080 38.165 38.487 -0.402 0.000 0.975 238 N HN 0.660 nan 8.380 nan 0.000 0.451 239 Y N -0.828 119.370 120.300 -0.170 0.000 2.698 239 Y HA 0.435 4.987 4.550 0.002 0.000 0.185 239 Y C 2.188 177.970 175.900 -0.196 0.000 1.078 239 Y CA -0.380 57.638 58.100 -0.137 0.000 1.571 239 Y CB -0.373 38.019 38.460 -0.113 0.000 1.086 239 Y HN -0.141 nan 8.280 nan 0.000 0.487 240 G N -0.918 107.868 108.800 -0.023 0.000 3.020 240 G HA2 0.155 4.118 3.960 0.004 0.000 0.217 240 G HA3 0.155 4.118 3.960 0.004 0.000 0.217 240 G C 1.377 176.197 174.900 -0.133 0.000 1.144 240 G CA 0.524 45.587 45.100 -0.061 0.000 0.760 240 G HN 0.653 nan 8.290 nan 0.000 0.548 241 G N 0.054 108.603 108.800 -0.419 0.000 2.813 241 G HA2 0.380 4.342 3.960 0.004 0.000 0.209 241 G HA3 0.380 4.342 3.960 0.004 0.000 0.209 241 G C 1.265 175.848 174.900 -0.528 0.000 1.150 241 G CA 0.619 45.336 45.100 -0.637 0.000 0.785 241 G HN 0.990 nan 8.290 nan 0.000 0.535 242 G N 0.927 109.350 108.800 -0.629 0.000 2.582 242 G HA2 -0.332 3.630 3.960 0.004 0.000 0.288 242 G HA3 -0.332 3.630 3.960 0.004 0.000 0.288 242 G C 0.052 174.611 174.900 -0.568 0.000 1.247 242 G CA -0.028 44.565 45.100 -0.846 0.000 0.972 242 G HN 0.438 nan 8.290 nan 0.000 0.557 243 N N 2.129 120.834 118.700 0.009 0.000 2.406 243 N HA 0.275 5.017 4.740 0.004 0.000 0.265 243 N C 0.228 175.739 175.510 0.001 0.000 1.203 243 N CA 0.573 53.701 53.050 0.130 0.000 0.945 243 N CB 1.160 39.785 38.487 0.230 0.000 1.165 243 N HN 0.722 nan 8.380 nan 0.000 0.485 244 Q N 1.529 121.298 119.800 -0.051 0.000 2.375 244 Q HA 0.519 4.861 4.340 0.004 0.000 0.271 244 Q C -1.557 174.465 176.000 0.036 0.000 1.074 244 Q CA -0.782 54.970 55.803 -0.085 0.000 0.808 244 Q CB 1.713 30.276 28.738 -0.292 0.000 1.327 244 Q HN 0.193 nan 8.270 nan 0.000 0.441 245 V N 2.473 122.470 119.914 0.138 0.000 2.495 245 V HA 0.485 4.607 4.120 0.004 0.000 0.298 245 V C -0.607 175.719 176.094 0.386 0.000 1.031 245 V CA -0.569 61.855 62.300 0.207 0.000 0.871 245 V CB 1.926 33.834 31.823 0.143 0.000 0.988 245 V HN 0.864 nan 8.190 nan 0.000 0.432 246 T N 6.232 121.005 114.554 0.365 0.000 2.770 246 T HA 0.697 5.049 4.350 0.004 0.000 0.283 246 T C -0.398 174.488 174.700 0.310 0.000 0.988 246 T CA -0.130 62.233 62.100 0.439 0.000 0.957 246 T CB 0.904 70.025 68.868 0.421 0.000 0.930 246 T HN 0.393 nan 8.240 nan 0.000 0.443 247 I N 2.718 123.477 120.570 0.314 0.000 2.436 247 I HA 0.400 4.572 4.170 0.004 0.000 0.289 247 I C 0.091 176.287 176.117 0.131 0.000 1.010 247 I CA -0.928 60.504 61.300 0.221 0.000 1.098 247 I CB 2.098 40.251 38.000 0.256 0.000 1.266 247 I HN 0.353 nan 8.210 nan 0.000 0.434 248 K N 6.533 126.947 120.400 0.024 0.000 2.276 248 K HA 0.269 4.591 4.320 0.004 0.000 0.285 248 K C -0.292 176.185 176.600 -0.205 0.000 1.062 248 K CA -0.410 55.698 56.287 -0.298 0.000 0.918 248 K CB 0.714 33.041 32.500 -0.287 0.000 1.055 248 K HN 0.515 nan 8.250 nan 0.000 0.477 249 E N 2.068 122.117 120.200 -0.252 0.000 2.413 249 E HA 0.028 4.380 4.350 0.004 0.000 0.263 249 E C -0.253 176.278 176.600 -0.115 0.000 1.015 249 E CA -0.376 55.956 56.400 -0.114 0.000 0.916 249 E CB 0.739 30.380 29.700 -0.098 0.000 0.947 249 E HN 0.644 nan 8.360 nan 0.000 0.440 250 A N 3.857 126.649 122.820 -0.046 0.000 2.567 250 A HA -0.055 4.267 4.320 0.004 0.000 0.240 250 A C 0.228 177.781 177.584 -0.053 0.000 1.053 250 A CA 0.394 52.407 52.037 -0.040 0.000 0.755 250 A CB -0.515 18.478 19.000 -0.010 0.000 0.978 250 A HN 0.956 nan 8.150 nan 0.000 0.507 251 N N -0.364 118.300 118.700 -0.059 0.000 2.747 251 N HA -0.204 4.538 4.740 0.004 0.000 0.249 251 N C -0.142 175.328 175.510 -0.067 0.000 1.107 251 N CA 0.925 53.944 53.050 -0.051 0.000 0.707 251 N CB -1.562 36.906 38.487 -0.031 0.000 1.054 251 N HN 1.254 nan 8.380 nan 0.000 0.555 252 S N -0.938 114.695 115.700 -0.112 0.000 2.671 252 S HA 0.575 5.047 4.470 0.004 0.000 0.277 252 S C -0.268 174.208 174.600 -0.206 0.000 1.165 252 S CA -0.875 57.247 58.200 -0.130 0.000 0.822 252 S CB 1.354 64.477 63.200 -0.130 0.000 1.150 252 S HN 0.205 nan 8.310 nan 0.000 0.479 253 N N 0.260 118.858 118.700 -0.169 0.000 2.451 253 N HA 0.205 4.947 4.740 0.004 0.000 0.264 253 N C -1.035 174.346 175.510 -0.215 0.000 1.167 253 N CA -0.501 52.446 53.050 -0.172 0.000 0.898 253 N CB -1.048 37.426 38.487 -0.022 0.000 1.176 253 N HN 0.594 nan 8.380 nan 0.000 0.507 254 N N -0.049 118.442 118.700 -0.348 0.000 2.473 254 N HA 0.360 5.102 4.740 0.004 0.000 0.291 254 N C -1.302 173.895 175.510 -0.523 0.000 1.083 254 N CA -0.393 52.483 53.050 -0.289 0.000 0.951 254 N CB 0.870 39.230 38.487 -0.212 0.000 1.164 254 N HN 0.139 nan 8.380 nan 0.000 0.480 255 Y N 0.055 120.217 120.300 -0.231 0.000 2.576 255 Y HA 0.412 4.964 4.550 0.004 0.000 0.346 255 Y C -0.320 175.421 175.900 -0.266 0.000 1.018 255 Y CA -0.886 57.075 58.100 -0.231 0.000 1.050 255 Y CB 1.855 40.120 38.460 -0.326 0.000 1.280 255 Y HN 0.257 nan 8.280 nan 0.000 0.474 256 Q N 1.225 121.021 119.800 -0.007 0.000 2.356 256 Q HA 0.313 4.656 4.340 0.004 0.000 0.270 256 Q C -1.751 174.297 176.000 0.080 0.000 1.058 256 Q CA -0.860 54.898 55.803 -0.076 0.000 0.802 256 Q CB 2.520 31.349 28.738 0.152 0.000 1.303 256 Q HN 0.528 nan 8.270 nan 0.000 0.444 257 W N 2.338 123.521 121.300 -0.196 0.000 2.529 257 W HA 0.386 5.047 4.660 0.003 0.000 0.321 257 W C -1.046 175.399 176.519 -0.124 0.000 1.047 257 W CA -1.042 56.270 57.345 -0.054 0.000 1.216 257 W CB 0.863 30.291 29.460 -0.054 0.000 1.357 257 W HN 0.579 nan 8.180 nan 0.000 0.489 258 Y N 4.079 124.583 120.300 0.340 0.000 2.388 258 Y HA 0.425 4.977 4.550 0.003 0.000 0.328 258 Y C 0.415 176.376 175.900 0.102 0.000 0.963 258 Y CA -0.713 57.564 58.100 0.295 0.000 1.240 258 Y CB 0.920 39.561 38.460 0.301 0.000 1.118 258 Y HN 0.052 nan 8.280 nan 0.000 0.484 259 M N 1.681 121.349 119.600 0.113 0.000 2.654 259 M HA 0.386 4.868 4.480 0.004 0.000 0.310 259 M C -0.147 176.062 176.300 -0.152 0.000 1.211 259 M CA -0.524 54.606 55.300 -0.283 0.000 0.947 259 M CB 1.042 33.133 32.600 -0.848 0.000 1.647 259 M HN 0.792 nan 8.290 nan 0.000 0.481 260 H N -1.486 117.566 119.070 -0.031 0.000 2.886 260 H HA -0.142 4.416 4.556 0.004 0.000 0.294 260 H C -0.586 174.754 175.328 0.019 0.000 1.246 260 H CA -0.378 55.664 56.048 -0.010 0.000 1.142 260 H CB -1.753 28.010 29.762 0.003 0.000 1.358 260 H HN 0.624 nan 8.280 nan 0.000 0.406 261 N N 0.892 119.676 118.700 0.141 0.000 2.408 261 N HA 0.104 4.847 4.740 0.004 0.000 0.260 261 N C 0.886 176.484 175.510 0.147 0.000 1.242 261 N CA -0.383 52.747 53.050 0.133 0.000 0.959 261 N CB 0.668 39.227 38.487 0.119 0.000 1.201 261 N HN 0.229 nan 8.380 nan 0.000 0.511 262 N N 0.819 119.602 118.700 0.138 0.000 2.241 262 N HA 0.056 4.798 4.740 0.004 0.000 0.255 262 N C 0.338 175.931 175.510 0.139 0.000 1.265 262 N CA -0.062 53.065 53.050 0.129 0.000 0.906 262 N CB -0.335 38.213 38.487 0.102 0.000 1.187 262 N HN 0.419 nan 8.380 nan 0.000 0.409 263 R N 0.869 121.453 120.500 0.141 0.000 2.537 263 R HA 0.180 4.523 4.340 0.004 0.000 0.280 263 R C -0.376 176.034 176.300 0.184 0.000 1.058 263 R CA 0.020 56.208 56.100 0.146 0.000 1.057 263 R CB 0.009 30.372 30.300 0.105 0.000 0.973 263 R HN 0.311 nan 8.270 nan 0.000 0.438 264 L N 3.054 124.348 121.223 0.120 0.000 2.360 264 L HA 0.350 4.692 4.340 0.004 0.000 0.271 264 L C 1.165 178.071 176.870 0.059 0.000 1.057 264 L CA -0.534 54.348 54.840 0.071 0.000 0.803 264 L CB 1.865 43.961 42.059 0.062 0.000 1.207 264 L HN 0.862 nan 8.230 nan 0.000 0.445 265 T N -2.122 112.431 114.554 -0.002 0.000 3.145 265 T HA 0.337 4.689 4.350 0.004 0.000 0.281 265 T C -0.088 174.598 174.700 -0.023 0.000 1.003 265 T CA -0.230 61.864 62.100 -0.011 0.000 0.901 265 T CB -0.107 68.718 68.868 -0.072 0.000 1.112 265 T HN 0.372 nan 8.240 nan 0.000 0.535 266 V N -2.558 117.347 119.914 -0.015 0.000 3.141 266 V HA 0.946 5.068 4.120 0.004 0.000 0.312 266 V C -0.798 175.308 176.094 0.019 0.000 1.157 266 V CA -0.971 61.326 62.300 -0.004 0.000 1.041 266 V CB 1.820 33.633 31.823 -0.016 0.000 1.071 266 V HN 0.154 nan 8.190 nan 0.000 0.441 267 S N 0.427 116.142 115.700 0.025 0.000 2.599 267 S HA 0.852 5.324 4.470 0.004 0.000 0.294 267 S C 0.065 174.691 174.600 0.043 0.000 1.094 267 S CA -0.116 58.105 58.200 0.036 0.000 0.931 267 S CB 1.695 64.914 63.200 0.031 0.000 1.093 267 S HN 1.635 nan 8.310 nan 0.000 0.488 268 A N 0.628 123.479 122.820 0.052 0.000 2.540 268 A HA 0.489 4.811 4.320 0.004 0.000 0.239 268 A C 1.488 179.100 177.584 0.047 0.000 1.061 268 A CA 0.744 52.816 52.037 0.058 0.000 0.758 268 A CB -1.103 17.934 19.000 0.062 0.000 0.991 268 A HN 1.896 nan 8.150 nan 0.000 0.502 269 G N 1.937 110.766 108.800 0.048 0.000 2.258 269 G HA2 -0.203 3.759 3.960 0.004 0.000 0.233 269 G HA3 -0.203 3.759 3.960 0.004 0.000 0.233 269 G C 0.008 174.926 174.900 0.031 0.000 1.006 269 G CA 0.285 45.408 45.100 0.038 0.000 0.620 269 G HN 0.845 nan 8.290 nan 0.000 0.511 270 D N 1.895 122.313 120.400 0.031 0.000 2.455 270 D HA 0.383 5.025 4.640 0.004 0.000 0.241 270 D C 0.699 177.013 176.300 0.024 0.000 1.138 270 D CA 0.436 54.449 54.000 0.023 0.000 0.877 270 D CB 0.690 41.501 40.800 0.018 0.000 1.187 270 D HN 0.141 nan 8.370 nan 0.000 0.451 271 K N 1.245 121.656 120.400 0.018 0.000 2.205 271 K HA 0.382 4.704 4.320 0.004 0.000 0.279 271 K C -0.209 176.400 176.600 0.015 0.000 1.027 271 K CA -0.643 55.654 56.287 0.017 0.000 0.932 271 K CB 1.469 33.976 32.500 0.012 0.000 1.032 271 K HN 0.297 nan 8.250 nan 0.000 0.466 272 V N -0.369 119.556 119.914 0.019 0.000 2.914 272 V HA 0.588 4.710 4.120 0.004 0.000 0.314 272 V C -0.412 175.696 176.094 0.023 0.000 1.084 272 V CA -1.168 61.143 62.300 0.017 0.000 0.963 272 V CB 2.149 33.983 31.823 0.018 0.000 1.025 272 V HN 0.426 nan 8.190 nan 0.000 0.432 273 K N 1.948 122.359 120.400 0.018 0.000 2.156 273 K HA 0.766 5.088 4.320 0.004 0.000 0.250 273 K C 0.205 176.824 176.600 0.031 0.000 0.955 273 K CA -0.215 56.084 56.287 0.021 0.000 0.855 273 K CB 1.998 34.502 32.500 0.007 0.000 1.101 273 K HN 1.198 nan 8.250 nan 0.000 0.434 274 A N 0.385 123.230 122.820 0.042 0.000 2.565 274 A HA 0.353 4.675 4.320 0.004 0.000 0.237 274 A C 1.246 178.843 177.584 0.022 0.000 1.053 274 A CA 1.346 53.418 52.037 0.058 0.000 0.755 274 A CB -0.763 18.268 19.000 0.053 0.000 0.980 274 A HN 0.945 nan 8.150 nan 0.000 0.506 275 G N 1.908 110.725 108.800 0.029 0.000 2.199 275 G HA2 -0.204 3.758 3.960 0.004 0.000 0.254 275 G HA3 -0.204 3.758 3.960 0.004 0.000 0.254 275 G C -0.040 174.844 174.900 -0.027 0.000 0.982 275 G CA 0.357 45.410 45.100 -0.078 0.000 0.632 275 G HN 0.867 nan 8.290 nan 0.000 0.529 276 D N 0.919 121.335 120.400 0.027 0.000 2.424 276 D HA 0.377 5.019 4.640 0.004 0.000 0.244 276 D C 0.753 177.081 176.300 0.047 0.000 1.134 276 D CA 0.143 54.163 54.000 0.033 0.000 0.881 276 D CB 0.787 41.585 40.800 -0.003 0.000 1.191 276 D HN 0.523 nan 8.370 nan 0.000 0.445 277 Q N 1.744 121.541 119.800 -0.005 0.000 2.313 277 Q HA 0.176 4.518 4.340 0.004 0.000 0.266 277 Q C 0.861 176.689 176.000 -0.287 0.000 0.989 277 Q CA 0.005 55.629 55.803 -0.300 0.000 0.890 277 Q CB 0.543 29.033 28.738 -0.414 0.000 1.200 277 Q HN 0.640 nan 8.270 nan 0.000 0.396 278 I N 0.153 120.497 120.570 -0.377 0.000 4.323 278 I HA 0.615 4.787 4.170 0.004 0.000 0.328 278 I C 0.199 176.166 176.117 -0.251 0.000 1.310 278 I CA -0.239 60.897 61.300 -0.273 0.000 1.186 278 I CB 0.802 38.628 38.000 -0.289 0.000 1.130 278 I HN 0.447 nan 8.210 nan 0.000 0.411 279 A N -0.005 122.596 122.820 -0.365 0.000 2.536 279 A HA 0.717 5.039 4.320 0.004 0.000 0.293 279 A C -2.178 175.130 177.584 -0.459 0.000 1.119 279 A CA -0.444 51.442 52.037 -0.252 0.000 0.654 279 A CB 0.543 19.492 19.000 -0.086 0.000 1.291 279 A HN 0.159 nan 8.150 nan 0.000 0.439 280 Y N 0.946 121.188 120.300 -0.097 0.000 2.409 280 Y HA 0.530 5.082 4.550 0.003 0.000 0.339 280 Y C 1.110 177.000 175.900 -0.018 0.000 1.033 280 Y CA 0.095 58.147 58.100 -0.079 0.000 1.094 280 Y CB 2.110 40.539 38.460 -0.051 0.000 1.210 280 Y HN 0.786 nan 8.280 nan 0.000 0.456 281 S N 1.014 116.797 115.700 0.139 0.000 2.592 281 S HA 0.732 5.204 4.470 0.004 0.000 0.271 281 S C 0.294 174.965 174.600 0.119 0.000 1.326 281 S CA -0.199 58.077 58.200 0.126 0.000 1.024 281 S CB 1.255 64.541 63.200 0.143 0.000 0.921 281 S HN 0.901 nan 8.310 nan 0.000 0.527 282 G N 0.038 108.890 108.800 0.086 0.000 3.107 282 G HA2 0.604 4.566 3.960 0.004 0.000 0.232 282 G HA3 0.604 4.566 3.960 0.004 0.000 0.232 282 G C -0.511 174.416 174.900 0.045 0.000 1.339 282 G CA -0.439 44.706 45.100 0.075 0.000 1.033 282 G HN 1.531 nan 8.290 nan 0.000 0.567 283 S N -1.305 114.438 115.700 0.072 0.000 2.512 283 S HA 0.571 5.043 4.470 0.004 0.000 0.161 283 S C -0.403 174.275 174.600 0.130 0.000 1.383 283 S CA -0.078 58.197 58.200 0.124 0.000 1.248 283 S CB 0.719 63.992 63.200 0.122 0.000 1.488 283 S HN 0.834 nan 8.310 nan 0.000 0.382 284 T N 0.013 114.645 114.554 0.129 0.000 2.645 284 T HA 0.835 5.187 4.350 0.004 0.000 0.300 284 T C 0.460 175.086 174.700 -0.122 0.000 1.210 284 T CA 0.832 62.961 62.100 0.048 0.000 1.034 284 T CB 0.978 69.879 68.868 0.054 0.000 1.537 284 T HN 1.863 nan 8.240 nan 0.000 0.492 285 G N 1.540 110.088 108.800 -0.419 0.000 2.484 285 G HA2 -0.219 3.744 3.960 0.004 0.000 0.225 285 G HA3 -0.219 3.744 3.960 0.004 0.000 0.225 285 G C 0.446 175.171 174.900 -0.292 0.000 1.250 285 G CA 0.620 45.244 45.100 -0.794 0.000 0.926 285 G HN 0.819 nan 8.290 nan 0.000 0.581 286 N N 0.431 118.998 118.700 -0.221 0.000 2.459 286 N HA 0.287 5.029 4.740 0.004 0.000 0.181 286 N C 0.897 176.261 175.510 -0.244 0.000 1.046 286 N CA 1.339 54.258 53.050 -0.218 0.000 0.904 286 N CB 0.244 38.563 38.487 -0.281 0.000 0.964 286 N HN 0.637 nan 8.380 nan 0.000 0.444 287 S N -1.041 114.551 115.700 -0.180 0.000 2.513 287 S HA 0.282 4.754 4.470 0.004 0.000 0.299 287 S C 0.820 175.413 174.600 -0.011 0.000 1.087 287 S CA -0.834 57.273 58.200 -0.154 0.000 1.012 287 S CB 1.169 64.197 63.200 -0.288 0.000 1.044 287 S HN 0.246 nan 8.310 nan 0.000 0.485 288 T N 1.425 115.979 114.554 -0.000 0.000 3.144 288 T HA 0.450 4.802 4.350 0.004 0.000 0.249 288 T C 0.681 175.443 174.700 0.103 0.000 1.089 288 T CA 0.157 62.290 62.100 0.055 0.000 0.989 288 T CB -0.230 68.651 68.868 0.022 0.000 0.992 288 T HN 0.790 nan 8.240 nan 0.000 0.540 289 A N 2.722 125.610 122.820 0.114 0.000 2.407 289 A HA 0.561 4.883 4.320 0.004 0.000 0.248 289 A C -2.514 175.253 177.584 0.305 0.000 1.082 289 A CA -1.659 50.471 52.037 0.154 0.000 0.785 289 A CB -0.080 18.979 19.000 0.098 0.000 1.020 289 A HN 0.249 nan 8.150 nan 0.000 0.489 290 P HA 0.209 nan 4.420 nan 0.000 0.265 290 P C -0.590 176.903 177.300 0.321 0.000 1.222 290 P CA 0.904 64.141 63.100 0.229 0.000 0.767 290 P CB 0.189 31.985 31.700 0.160 0.000 0.801 291 H N 0.570 119.758 119.070 0.196 0.000 3.003 291 H HA 0.430 4.988 4.556 0.003 0.000 0.327 291 H C -1.895 173.614 175.328 0.302 0.000 1.353 291 H CA -0.986 55.209 56.048 0.245 0.000 1.142 291 H CB 0.279 30.183 29.762 0.237 0.000 1.864 291 H HN 0.009 nan 8.280 nan 0.000 0.529 292 V N 1.785 121.885 119.914 0.311 0.000 2.459 292 V HA 0.186 4.309 4.120 0.004 0.000 0.295 292 V C -0.291 176.119 176.094 0.528 0.000 1.029 292 V CA -0.554 61.954 62.300 0.346 0.000 0.874 292 V CB 1.093 33.177 31.823 0.437 0.000 0.985 292 V HN 0.898 nan 8.190 nan 0.000 0.438 293 H N 4.668 123.971 119.070 0.388 0.000 2.556 293 H HA 0.526 5.084 4.556 0.004 0.000 0.310 293 H C -1.344 174.175 175.328 0.318 0.000 1.057 293 H CA -0.502 55.789 56.048 0.406 0.000 1.264 293 H CB 0.856 30.853 29.762 0.392 0.000 1.404 293 H HN 0.532 nan 8.280 nan 0.000 0.462 294 F N 4.879 124.820 119.950 -0.015 0.000 2.458 294 F HA 0.362 4.891 4.527 0.004 0.000 0.336 294 F C -1.078 174.597 175.800 -0.209 0.000 1.114 294 F CA -0.554 57.386 58.000 -0.100 0.000 0.987 294 F CB 1.567 40.550 39.000 -0.028 0.000 1.130 294 F HN 0.667 nan 8.300 nan 0.000 0.458 295 Q N 6.381 125.539 119.800 -1.070 0.000 2.305 295 Q HA 0.439 4.781 4.340 0.004 0.000 0.271 295 Q C -1.673 173.771 176.000 -0.927 0.000 1.046 295 Q CA -0.955 54.422 55.803 -0.710 0.000 0.798 295 Q CB 1.917 30.643 28.738 -0.020 0.000 1.286 295 Q HN 0.886 nan 8.270 nan 0.000 0.435 296 R N 3.672 123.768 120.500 -0.673 0.000 2.637 296 R HA 0.692 5.034 4.340 0.004 0.000 0.291 296 R C -1.333 174.795 176.300 -0.287 0.000 0.963 296 R CA -0.429 55.372 56.100 -0.498 0.000 0.901 296 R CB 1.428 31.459 30.300 -0.447 0.000 1.160 296 R HN 0.734 nan 8.270 nan 0.000 0.457 297 M N 1.540 121.000 119.600 -0.233 0.000 2.386 297 M HA 0.302 4.784 4.480 0.004 0.000 0.293 297 M C -1.179 175.071 176.300 -0.082 0.000 1.120 297 M CA -0.476 54.741 55.300 -0.139 0.000 0.909 297 M CB 2.796 35.261 32.600 -0.226 0.000 1.661 297 M HN 0.460 nan 8.290 nan 0.000 0.452 298 S N 1.465 117.153 115.700 -0.019 0.000 2.669 298 S HA 0.713 5.185 4.470 0.004 0.000 0.315 298 S C 0.547 175.158 174.600 0.017 0.000 1.106 298 S CA 0.002 58.191 58.200 -0.018 0.000 1.107 298 S CB 1.251 64.439 63.200 -0.020 0.000 0.990 298 S HN 1.107 nan 8.310 nan 0.000 0.471 299 G N 1.766 110.518 108.800 -0.080 0.000 2.296 299 G HA2 0.218 4.180 3.960 0.004 0.000 0.188 299 G HA3 0.218 4.180 3.960 0.004 0.000 0.188 299 G C 0.247 174.778 174.900 -0.614 0.000 1.000 299 G CA 0.000 45.004 45.100 -0.161 0.000 0.672 299 G HN 1.319 nan 8.290 nan 0.000 0.483 300 G N -0.980 107.225 108.800 -0.991 0.000 2.313 300 G HA2 0.516 4.478 3.960 0.004 0.000 0.296 300 G HA3 0.516 4.478 3.960 0.004 0.000 0.296 300 G C -1.515 172.592 174.900 -1.322 0.000 1.356 300 G CA -0.409 43.789 45.100 -1.503 0.000 0.833 300 G HN 0.775 nan 8.290 nan 0.000 0.552 301 I N 1.346 121.268 120.570 -1.080 0.000 2.312 301 I HA 0.656 4.828 4.170 0.004 0.000 0.290 301 I C 0.680 176.555 176.117 -0.404 0.000 1.008 301 I CA 0.244 61.049 61.300 -0.825 0.000 1.226 301 I CB 1.222 38.782 38.000 -0.732 0.000 1.371 301 I HN 1.199 nan 8.210 nan 0.000 0.468 302 G N 4.226 112.728 108.800 -0.496 0.000 2.352 302 G HA2 -0.076 3.886 3.960 0.004 0.000 0.305 302 G HA3 -0.076 3.886 3.960 0.004 0.000 0.305 302 G C -0.169 174.566 174.900 -0.274 0.000 1.537 302 G CA -0.764 44.185 45.100 -0.252 0.000 0.959 302 G HN 0.419 nan 8.290 nan 0.000 0.668 303 N N 0.361 118.893 118.700 -0.281 0.000 2.205 303 N HA -0.145 4.597 4.740 0.004 0.000 0.186 303 N C 2.459 177.630 175.510 -0.565 0.000 1.015 303 N CA 1.659 54.340 53.050 -0.615 0.000 0.862 303 N CB -0.059 37.704 38.487 -1.206 0.000 0.986 303 N HN 0.800 nan 8.380 nan 0.000 0.429 304 Q N -0.090 119.425 119.800 -0.474 0.000 2.364 304 Q HA -0.150 4.193 4.340 0.004 0.000 0.209 304 Q C 0.567 176.284 176.000 -0.472 0.000 0.977 304 Q CA 1.247 56.769 55.803 -0.468 0.000 0.885 304 Q CB -0.538 27.863 28.738 -0.560 0.000 0.941 304 Q HN 0.507 nan 8.270 nan 0.000 0.464 305 Y N 0.921 121.107 120.300 -0.190 0.000 2.457 305 Y HA 0.462 5.014 4.550 0.003 0.000 0.263 305 Y C 1.238 177.069 175.900 -0.115 0.000 1.164 305 Y CA -0.189 57.821 58.100 -0.150 0.000 1.274 305 Y CB 0.093 38.435 38.460 -0.197 0.000 1.097 305 Y HN 0.139 nan 8.280 nan 0.000 0.523 306 A N 1.277 124.117 122.820 0.033 0.000 2.483 306 A HA 0.467 4.789 4.320 0.004 0.000 0.238 306 A C 0.080 177.741 177.584 0.128 0.000 1.070 306 A CA -0.050 52.046 52.037 0.098 0.000 0.770 306 A CB -0.061 19.103 19.000 0.274 0.000 1.008 306 A HN 0.226 nan 8.150 nan 0.000 0.497 307 V N -0.082 119.832 119.914 0.001 0.000 2.876 307 V HA 0.521 4.643 4.120 0.004 0.000 0.312 307 V C -0.268 175.470 176.094 -0.594 0.000 1.085 307 V CA -1.171 61.052 62.300 -0.129 0.000 0.945 307 V CB 1.760 33.513 31.823 -0.118 0.000 1.017 307 V HN 0.821 nan 8.190 nan 0.000 0.428 308 D N 4.972 124.817 120.400 -0.925 0.000 2.520 308 D HA 0.139 4.781 4.640 0.004 0.000 0.243 308 D C -1.381 174.582 176.300 -0.562 0.000 1.160 308 D CA -1.036 52.171 54.000 -1.321 0.000 0.877 308 D CB 1.762 42.167 40.800 -0.660 0.000 1.150 308 D HN 0.617 nan 8.370 nan 0.000 0.494 309 P HA 0.016 nan 4.420 nan 0.000 0.255 309 P C 1.074 178.416 177.300 0.071 0.000 1.248 309 P CA 0.056 63.130 63.100 -0.043 0.000 0.807 309 P CB 0.375 32.149 31.700 0.123 0.000 1.150 310 T N 0.860 115.399 114.554 -0.026 0.000 2.665 310 T HA -0.160 4.192 4.350 0.004 0.000 0.268 310 T C 2.062 176.782 174.700 0.034 0.000 1.035 310 T CA 2.534 64.645 62.100 0.018 0.000 1.151 310 T CB -0.696 68.165 68.868 -0.011 0.000 0.862 310 T HN 0.371 nan 8.240 nan 0.000 0.438 311 S N 0.588 116.303 115.700 0.026 0.000 2.383 311 S HA -0.133 4.340 4.470 0.004 0.000 0.227 311 S C 1.934 176.570 174.600 0.060 0.000 1.026 311 S CA 0.881 59.099 58.200 0.029 0.000 0.981 311 S CB -0.882 62.330 63.200 0.020 0.000 0.818 311 S HN 0.580 nan 8.310 nan 0.000 0.472 312 Y N 2.111 122.401 120.300 -0.017 0.000 2.181 312 Y HA 0.121 4.673 4.550 0.004 0.000 0.288 312 Y C 1.904 177.791 175.900 -0.021 0.000 1.146 312 Y CA 1.337 59.437 58.100 -0.001 0.000 1.164 312 Y CB -0.309 38.178 38.460 0.046 0.000 0.982 312 Y HN 0.236 nan 8.280 nan 0.000 0.515 313 L N 0.124 121.350 121.223 0.005 0.000 2.418 313 L HA -0.060 4.282 4.340 0.004 0.000 0.218 313 L C 0.141 176.933 176.870 -0.130 0.000 1.125 313 L CA 0.232 55.003 54.840 -0.115 0.000 0.835 313 L CB -0.279 41.774 42.059 -0.010 0.000 0.953 313 L HN 0.302 nan 8.230 nan 0.000 0.454 314 Q N 0.000 119.751 119.800 -0.081 0.000 2.315 314 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 314 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 314 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 314 Q HN 0.000 nan 8.270 nan 0.000 0.481