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 1iqa_1_A DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNXTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLXVY VVKTSIKIPS SHNLXKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.622 177.584 0.064 0.000 1.274 161 A CA 0.000 52.073 52.037 0.060 0.000 0.836 161 A CB 0.000 19.054 19.000 0.091 0.000 0.831 162 Q N 1.126 120.983 119.800 0.095 0.000 2.349 162 Q HA 0.368 4.709 4.340 0.002 0.000 0.287 162 Q C -2.250 173.830 176.000 0.135 0.000 1.044 162 Q CA -0.905 54.958 55.803 0.100 0.000 0.918 162 Q CB -0.146 28.657 28.738 0.108 0.000 1.242 162 Q HN 0.445 nan 8.270 nan 0.000 0.405 163 P HA 0.272 nan 4.420 nan 0.000 0.272 163 P C -0.984 176.491 177.300 0.291 0.000 1.223 163 P CA -0.135 63.019 63.100 0.091 0.000 0.784 163 P CB 0.427 32.232 31.700 0.175 0.000 0.923 164 F N -1.848 118.231 119.950 0.215 0.000 2.807 164 F HA 0.815 5.343 4.527 0.002 0.000 0.316 164 F C -2.078 173.817 175.800 0.159 0.000 1.162 164 F CA -1.631 56.517 58.000 0.246 0.000 0.910 164 F CB 0.499 39.642 39.000 0.238 0.000 1.314 164 F HN 0.558 nan 8.300 nan 0.000 0.454 165 A N 0.902 124.052 122.820 0.551 0.000 2.594 165 A HA 0.688 5.009 4.320 0.002 0.000 0.296 165 A C -2.466 175.279 177.584 0.268 0.000 1.061 165 A CA -0.542 51.679 52.037 0.308 0.000 0.689 165 A CB 1.314 20.299 19.000 -0.024 0.000 1.280 165 A HN 1.509 nan 8.150 nan 0.000 0.406 166 H N 0.895 120.040 119.070 0.125 0.000 3.181 166 H HA 0.657 5.214 4.556 0.002 0.000 0.331 166 H C -1.775 173.581 175.328 0.045 0.000 0.988 166 H CA -0.262 55.836 56.048 0.083 0.000 1.449 166 H CB 0.757 30.623 29.762 0.173 0.000 1.749 166 H HN 0.602 nan 8.280 nan 0.000 0.501 167 L N 4.140 125.111 121.223 -0.420 0.000 2.346 167 L HA 0.610 4.951 4.340 0.002 0.000 0.274 167 L C -0.029 176.909 176.870 0.114 0.000 1.007 167 L CA -0.961 53.783 54.840 -0.159 0.000 0.818 167 L CB 2.215 43.986 42.059 -0.480 0.000 1.284 167 L HN 0.717 nan 8.230 nan 0.000 0.424 168 T N -0.573 114.245 114.554 0.440 0.000 2.885 168 T HA 0.551 4.902 4.350 0.002 0.000 0.285 168 T C -0.363 174.691 174.700 0.589 0.000 1.019 168 T CA -0.714 61.727 62.100 0.569 0.000 1.010 168 T CB 1.991 71.130 68.868 0.453 0.000 1.022 168 T HN 0.351 nan 8.240 nan 0.000 0.466 169 I N 2.732 123.530 120.570 0.381 0.000 2.683 169 I HA 0.156 4.327 4.170 0.002 0.000 0.286 169 I C 0.502 176.470 176.117 -0.248 0.000 1.175 169 I CA 0.252 61.435 61.300 -0.195 0.000 1.429 169 I CB 0.171 38.006 38.000 -0.275 0.000 1.371 169 I HN 0.859 nan 8.210 nan 0.000 0.569 170 N N 5.375 123.730 118.700 -0.576 0.000 2.457 170 N HA 0.362 5.104 4.740 0.002 0.000 0.250 170 N C 0.882 176.196 175.510 -0.328 0.000 0.982 170 N CA -0.065 52.589 53.050 -0.660 0.000 0.941 170 N CB 1.158 39.118 38.487 -0.878 0.000 1.120 170 N HN 0.826 nan 8.380 nan 0.000 0.505 171 A N 3.316 126.052 122.820 -0.139 0.000 2.255 171 A HA -0.177 4.144 4.320 0.002 0.000 0.218 171 A C 1.997 179.525 177.584 -0.094 0.000 1.175 171 A CA 1.705 53.690 52.037 -0.086 0.000 0.682 171 A CB -0.614 18.384 19.000 -0.003 0.000 0.784 171 A HN 0.816 nan 8.150 nan 0.000 0.482 172 A N 0.443 123.190 122.820 -0.122 0.000 1.855 172 A HA 0.006 4.327 4.320 0.002 0.000 0.215 172 A C 1.885 179.398 177.584 -0.118 0.000 1.191 172 A CA 1.410 53.389 52.037 -0.097 0.000 0.613 172 A CB -0.988 17.954 19.000 -0.096 0.000 0.829 172 A HN 1.166 nan 8.150 nan 0.000 0.442 173 S N 0.477 116.065 115.700 -0.187 0.000 4.117 173 S HA 0.473 4.945 4.470 0.002 0.000 0.191 173 S C -0.238 174.264 174.600 -0.163 0.000 1.308 173 S CA -0.145 57.940 58.200 -0.190 0.000 0.906 173 S CB -1.196 61.830 63.200 -0.289 0.000 1.565 173 S HN 0.339 nan 8.310 nan 0.000 0.439 174 I N 1.906 122.417 120.570 -0.097 0.000 2.608 174 I HA 0.285 4.456 4.170 0.002 0.000 0.280 174 I C -2.622 173.480 176.117 -0.025 0.000 1.186 174 I CA -1.580 59.685 61.300 -0.058 0.000 1.081 174 I CB 1.733 39.705 38.000 -0.048 0.000 1.272 174 I HN 0.311 nan 8.210 nan 0.000 0.460 175 P HA 0.371 nan 4.420 nan 0.000 0.297 175 P C 0.252 177.562 177.300 0.017 0.000 1.303 175 P CA -0.388 62.709 63.100 -0.005 0.000 0.753 175 P CB 0.562 32.256 31.700 -0.011 0.000 1.281 176 S N -2.230 113.481 115.700 0.019 0.000 2.601 176 S HA 0.479 4.950 4.470 0.002 0.000 0.244 176 S C 0.641 175.267 174.600 0.043 0.000 1.001 176 S CA -0.515 57.707 58.200 0.036 0.000 0.984 176 S CB -0.156 63.062 63.200 0.032 0.000 0.842 176 S HN 0.661 nan 8.310 nan 0.000 0.474 177 G N 0.478 109.305 108.800 0.045 0.000 2.552 177 G HA2 0.517 4.478 3.960 0.002 0.000 0.324 177 G HA3 0.517 4.478 3.960 0.002 0.000 0.324 177 G C 0.276 175.227 174.900 0.085 0.000 1.217 177 G CA -0.472 44.671 45.100 0.072 0.000 0.989 177 G HN 0.189 nan 8.290 nan 0.000 0.490 178 S N -1.503 114.259 115.700 0.104 0.000 2.502 178 S HA 0.147 4.618 4.470 0.002 0.000 0.215 178 S C 0.840 175.467 174.600 0.045 0.000 1.009 178 S CA -0.351 57.871 58.200 0.038 0.000 0.908 178 S CB -0.368 62.821 63.200 -0.018 0.000 0.801 178 S HN 0.539 nan 8.310 nan 0.000 0.505 179 H N 2.474 121.532 119.070 -0.019 0.000 3.038 179 H HA 0.015 4.572 4.556 0.002 0.000 0.338 179 H C 0.463 175.786 175.328 -0.009 0.000 1.041 179 H CA 0.686 56.722 56.048 -0.020 0.000 1.394 179 H CB 0.433 30.183 29.762 -0.020 0.000 1.357 179 H HN 0.280 nan 8.280 nan 0.000 0.600 180 K N 2.564 123.016 120.400 0.086 0.000 2.401 180 K HA 0.241 4.562 4.320 0.002 0.000 0.278 180 K C -0.536 176.103 176.600 0.066 0.000 1.018 180 K CA -0.407 55.922 56.287 0.070 0.000 0.981 180 K CB 0.429 32.944 32.500 0.026 0.000 0.933 180 K HN 0.391 nan 8.250 nan 0.000 0.477 181 V N -0.267 119.682 119.914 0.059 0.000 3.159 181 V HA 0.449 4.571 4.120 0.002 0.000 0.308 181 V C -0.627 175.482 176.094 0.025 0.000 1.190 181 V CA -1.004 61.313 62.300 0.029 0.000 1.037 181 V CB 1.773 33.607 31.823 0.018 0.000 1.060 181 V HN 0.748 nan 8.190 nan 0.000 0.437 182 T N 3.403 117.962 114.554 0.007 0.000 2.780 182 T HA 0.556 4.907 4.350 0.002 0.000 0.294 182 T C -0.050 174.661 174.700 0.019 0.000 0.949 182 T CA -0.102 62.005 62.100 0.012 0.000 1.074 182 T CB 0.399 69.266 68.868 -0.001 0.000 0.910 182 T HN 0.590 nan 8.240 nan 0.000 0.501 183 L N 3.558 124.812 121.223 0.051 0.000 2.361 183 L HA 0.218 4.559 4.340 0.002 0.000 0.278 183 L C 1.463 178.369 176.870 0.059 0.000 1.113 183 L CA -0.298 54.536 54.840 -0.010 0.000 0.849 183 L CB 0.831 42.870 42.059 -0.034 0.000 1.155 183 L HN 0.772 nan 8.230 nan 0.000 0.452 184 S N -0.505 115.160 115.700 -0.059 0.000 2.539 184 S HA 0.179 4.650 4.470 0.002 0.000 0.221 184 S C 0.385 174.954 174.600 -0.052 0.000 0.987 184 S CA -0.462 57.737 58.200 -0.001 0.000 0.929 184 S CB 0.345 63.535 63.200 -0.017 0.000 0.832 184 S HN 0.499 nan 8.310 nan 0.000 0.492 185 S N 1.272 116.800 115.700 -0.286 0.000 2.779 185 S HA 0.553 5.025 4.470 0.002 0.000 0.293 185 S C -1.529 172.736 174.600 -0.559 0.000 1.150 185 S CA -0.742 57.282 58.200 -0.293 0.000 1.057 185 S CB 0.399 63.441 63.200 -0.264 0.000 1.021 185 S HN 0.551 nan 8.310 nan 0.000 0.485 186 W N 1.391 122.635 121.300 -0.093 0.000 2.864 186 W HA 0.602 5.264 4.660 0.002 0.000 0.343 186 W C -0.753 175.710 176.519 -0.094 0.000 1.109 186 W CA -0.912 56.385 57.345 -0.079 0.000 1.192 186 W CB 0.892 30.407 29.460 0.092 0.000 1.426 186 W HN 0.546 nan 8.180 nan 0.000 0.529 187 Y N 2.184 122.692 120.300 0.348 0.000 2.320 187 Y HA 0.156 4.707 4.550 0.002 0.000 0.324 187 Y C 1.479 177.542 175.900 0.271 0.000 1.190 187 Y CA -0.351 57.897 58.100 0.248 0.000 1.215 187 Y CB 1.100 39.636 38.460 0.127 0.000 1.221 187 Y HN 0.500 nan 8.280 nan 0.000 0.486 188 H N -0.234 119.015 119.070 0.299 0.000 3.230 188 H HA 0.182 4.739 4.556 0.002 0.000 0.259 188 H C -0.757 174.672 175.328 0.168 0.000 1.195 188 H CA -0.116 56.046 56.048 0.191 0.000 1.112 188 H CB 0.198 30.034 29.762 0.123 0.000 1.638 188 H HN 0.756 nan 8.280 nan 0.000 0.624 189 D N 0.725 120.859 120.400 -0.444 0.000 2.692 189 D HA 0.154 4.795 4.640 0.002 0.000 0.290 189 D C 0.369 176.552 176.300 -0.195 0.000 1.455 189 D CA -0.393 53.367 54.000 -0.400 0.000 0.796 189 D CB 0.674 41.105 40.800 -0.616 0.000 1.131 189 D HN 0.560 nan 8.370 nan 0.000 0.467 190 R N -1.743 118.676 120.500 -0.135 0.000 2.687 190 R HA 0.500 4.841 4.340 0.002 0.000 0.265 190 R C 0.392 176.604 176.300 -0.148 0.000 1.048 190 R CA -0.388 55.608 56.100 -0.174 0.000 0.884 190 R CB 0.454 30.569 30.300 -0.307 0.000 1.258 190 R HN 0.043 nan 8.270 nan 0.000 0.469 191 G N 1.782 110.452 108.800 -0.216 0.000 2.611 191 G HA2 -0.370 3.592 3.960 0.002 0.000 0.301 191 G HA3 -0.370 3.592 3.960 0.002 0.000 0.301 191 G C 0.111 174.959 174.900 -0.086 0.000 1.233 191 G CA 0.559 45.417 45.100 -0.404 0.000 0.993 191 G HN 0.829 nan 8.290 nan 0.000 0.553 192 W N 1.678 123.019 121.300 0.068 0.000 3.139 192 W HA 0.596 5.257 4.660 0.002 0.000 0.260 192 W C 1.749 178.382 176.519 0.190 0.000 1.312 192 W CA -0.265 57.129 57.345 0.081 0.000 1.606 192 W CB -0.007 29.480 29.460 0.044 0.000 1.118 192 W HN 0.742 nan 8.180 nan 0.000 0.675 193 A N 2.950 125.988 122.820 0.364 0.000 2.488 193 A HA 0.411 4.733 4.320 0.002 0.000 0.249 193 A C 0.380 178.116 177.584 0.254 0.000 1.083 193 A CA 0.166 52.392 52.037 0.314 0.000 0.768 193 A CB -0.027 19.127 19.000 0.257 0.000 1.017 193 A HN 0.344 nan 8.150 nan 0.000 0.496 194 K N 1.424 122.007 120.400 0.304 0.000 2.579 194 K HA 0.813 5.135 4.320 0.002 0.000 0.284 194 K C -1.547 175.277 176.600 0.374 0.000 0.990 194 K CA -0.712 55.777 56.287 0.336 0.000 0.880 194 K CB 1.683 34.433 32.500 0.417 0.000 1.488 194 K HN 0.636 nan 8.250 nan 0.000 0.425 195 I N 0.392 121.132 120.570 0.283 0.000 2.753 195 I HA 0.312 4.484 4.170 0.002 0.000 0.291 195 I C -2.020 173.926 176.117 -0.286 0.000 1.425 195 I CA -0.167 61.159 61.300 0.043 0.000 1.039 195 I CB 2.406 40.454 38.000 0.080 0.000 1.349 195 I HN 0.822 nan 8.210 nan 0.000 0.430 196 S N 7.218 122.499 115.700 -0.697 0.000 2.677 196 S HA 0.468 4.940 4.470 0.002 0.000 0.283 196 S C -0.519 173.851 174.600 -0.384 0.000 1.159 196 S CA -0.293 57.502 58.200 -0.673 0.000 1.001 196 S CB 0.903 63.318 63.200 -1.307 0.000 1.032 196 S HN 1.011 nan 8.310 nan 0.000 0.487 200 L N 3.440 124.594 121.223 -0.115 0.000 2.265 200 L HA 0.752 5.093 4.340 0.002 0.000 0.288 200 L C -0.442 176.392 176.870 -0.060 0.000 1.058 200 L CA 0.266 55.058 54.840 -0.081 0.000 0.809 200 L CB 0.920 42.923 42.059 -0.094 0.000 1.179 200 L HN 0.701 nan 8.230 nan 0.000 0.429 201 S N 5.119 120.809 115.700 -0.017 0.000 2.745 201 S HA 0.317 4.788 4.470 0.002 0.000 0.283 201 S C -0.589 174.026 174.600 0.025 0.000 1.170 201 S CA -0.825 57.370 58.200 -0.009 0.000 1.119 201 S CB 0.619 63.807 63.200 -0.020 0.000 1.035 201 S HN 0.803 nan 8.310 nan 0.000 0.483 202 N N 1.984 120.707 118.700 0.038 0.000 2.666 202 N HA -0.267 4.475 4.740 0.002 0.000 0.274 202 N C 0.823 176.395 175.510 0.103 0.000 1.043 202 N CA 1.217 54.301 53.050 0.057 0.000 0.782 202 N CB -1.751 36.750 38.487 0.024 0.000 0.912 202 N HN 1.538 nan 8.380 nan 0.000 0.556 203 G N -0.591 108.336 108.800 0.211 0.000 2.253 203 G HA2 -0.339 3.622 3.960 0.002 0.000 0.251 203 G HA3 -0.339 3.622 3.960 0.002 0.000 0.251 203 G C -0.153 174.882 174.900 0.224 0.000 0.998 203 G CA 0.730 46.038 45.100 0.346 0.000 0.621 203 G HN 0.760 nan 8.290 nan 0.000 0.524 204 K N -0.001 120.466 120.400 0.110 0.000 2.182 204 K HA 0.640 4.962 4.320 0.002 0.000 0.262 204 K C -0.848 175.770 176.600 0.030 0.000 0.957 204 K CA -0.975 55.340 56.287 0.048 0.000 0.842 204 K CB 2.499 34.998 32.500 -0.003 0.000 1.099 204 K HN 0.143 nan 8.250 nan 0.000 0.438 205 L N 3.698 124.935 121.223 0.023 0.000 2.270 205 L HA 0.222 4.563 4.340 0.002 0.000 0.286 205 L C -0.061 176.753 176.870 -0.094 0.000 1.059 205 L CA -0.077 54.736 54.840 -0.044 0.000 0.839 205 L CB 0.352 42.374 42.059 -0.062 0.000 1.221 205 L HN 0.483 nan 8.230 nan 0.000 0.431 206 R N 3.935 124.380 120.500 -0.093 0.000 2.340 206 R HA 0.386 4.728 4.340 0.002 0.000 0.300 206 R C -1.034 175.188 176.300 -0.130 0.000 1.069 206 R CA -0.526 55.510 56.100 -0.106 0.000 0.984 206 R CB 0.935 31.187 30.300 -0.079 0.000 1.003 206 R HN 0.513 nan 8.270 nan 0.000 0.459 207 V N 5.284 125.100 119.914 -0.164 0.000 2.530 207 V HA 0.038 4.159 4.120 0.002 0.000 0.282 207 V C 0.664 176.707 176.094 -0.086 0.000 1.048 207 V CA -0.039 62.151 62.300 -0.185 0.000 0.997 207 V CB 1.363 33.015 31.823 -0.285 0.000 0.987 207 V HN 0.824 nan 8.190 nan 0.000 0.477 208 N N 2.510 121.190 118.700 -0.032 0.000 2.273 208 N HA 0.079 4.820 4.740 0.002 0.000 0.192 208 N C 0.263 175.786 175.510 0.022 0.000 1.132 208 N CA 0.160 53.203 53.050 -0.012 0.000 0.887 208 N CB 0.758 39.236 38.487 -0.015 0.000 1.048 208 N HN 0.803 nan 8.380 nan 0.000 0.490 209 Q N 1.117 120.964 119.800 0.078 0.000 2.304 209 Q HA 0.247 4.588 4.340 0.002 0.000 0.270 209 Q C -1.630 174.462 176.000 0.152 0.000 1.035 209 Q CA -0.636 55.225 55.803 0.096 0.000 0.781 209 Q CB 1.445 30.240 28.738 0.095 0.000 1.261 209 Q HN -0.117 nan 8.270 nan 0.000 0.444 210 D N 1.962 122.412 120.400 0.083 0.000 2.472 210 D HA 0.473 5.114 4.640 0.002 0.000 0.237 210 D C 0.064 176.425 176.300 0.102 0.000 1.141 210 D CA 1.355 55.396 54.000 0.069 0.000 0.875 210 D CB 1.177 41.985 40.800 0.013 0.000 1.192 210 D HN 0.769 nan 8.370 nan 0.000 0.450 211 G N -0.037 108.825 108.800 0.103 0.000 2.349 211 G HA2 0.377 4.339 3.960 0.002 0.000 0.294 211 G HA3 0.377 4.339 3.960 0.002 0.000 0.294 211 G C -1.770 173.063 174.900 -0.112 0.000 1.380 211 G CA -0.959 44.134 45.100 -0.012 0.000 0.811 211 G HN 0.229 nan 8.290 nan 0.000 0.519 212 F N 0.807 120.704 119.950 -0.087 0.000 2.385 212 F HA 0.658 5.186 4.527 0.002 0.000 0.360 212 F C -0.469 175.103 175.800 -0.379 0.000 1.122 212 F CA -0.324 57.528 58.000 -0.246 0.000 1.090 212 F CB 1.512 40.382 39.000 -0.217 0.000 1.150 212 F HN 0.286 nan 8.300 nan 0.000 0.472 213 Y N 2.050 122.144 120.300 -0.343 0.000 2.468 213 Y HA 0.345 4.897 4.550 0.002 0.000 0.342 213 Y C -0.740 174.983 175.900 -0.295 0.000 1.021 213 Y CA -1.429 56.531 58.100 -0.232 0.000 1.079 213 Y CB 1.219 39.603 38.460 -0.126 0.000 1.226 213 Y HN 0.434 nan 8.280 nan 0.000 0.460 214 Y N 3.466 123.606 120.300 -0.266 0.000 2.327 214 Y HA 0.586 5.138 4.550 0.002 0.000 0.336 214 Y C -1.167 174.671 175.900 -0.103 0.000 1.035 214 Y CA -0.871 57.070 58.100 -0.265 0.000 1.165 214 Y CB 0.362 38.401 38.460 -0.702 0.000 1.181 214 Y HN 0.483 nan 8.280 nan 0.000 0.494 215 L N 7.693 128.631 121.223 -0.474 0.000 2.334 215 L HA 0.568 4.910 4.340 0.002 0.000 0.273 215 L C -1.262 175.491 176.870 -0.194 0.000 1.013 215 L CA -1.242 53.456 54.840 -0.238 0.000 0.816 215 L CB 1.632 43.600 42.059 -0.151 0.000 1.278 215 L HN 0.728 nan 8.230 nan 0.000 0.431 216 Y N 0.519 120.790 120.300 -0.048 0.000 2.624 216 Y HA 0.870 5.421 4.550 0.002 0.000 0.334 216 Y C -1.266 174.720 175.900 0.143 0.000 1.155 216 Y CA -1.174 56.963 58.100 0.062 0.000 1.046 216 Y CB 1.485 40.086 38.460 0.236 0.000 1.316 216 Y HN 0.655 nan 8.280 nan 0.000 0.457 217 A N 2.080 125.050 122.820 0.250 0.000 2.594 217 A HA 0.715 5.036 4.320 0.002 0.000 0.295 217 A C -2.104 175.482 177.584 0.004 0.000 1.071 217 A CA -0.766 51.331 52.037 0.099 0.000 0.685 217 A CB 1.982 20.963 19.000 -0.033 0.000 1.285 217 A HN 0.914 nan 8.150 nan 0.000 0.405 218 N N 0.597 119.125 118.700 -0.287 0.000 2.371 218 N HA 0.655 5.397 4.740 0.002 0.000 0.291 218 N C -1.466 173.841 175.510 -0.338 0.000 1.053 218 N CA -0.398 52.429 53.050 -0.373 0.000 0.870 218 N CB 1.080 39.139 38.487 -0.713 0.000 1.503 218 N HN 0.476 nan 8.380 nan 0.000 0.485 219 I N 2.465 122.887 120.570 -0.245 0.000 2.498 219 I HA 0.425 4.596 4.170 0.002 0.000 0.290 219 I C -0.551 175.326 176.117 -0.399 0.000 1.032 219 I CA -0.661 60.455 61.300 -0.307 0.000 1.073 219 I CB 1.106 38.915 38.000 -0.318 0.000 1.251 219 I HN 0.537 nan 8.210 nan 0.000 0.426 220 C N 5.958 124.999 119.300 -0.431 0.000 2.455 220 C HA 0.690 5.152 4.460 0.002 0.000 0.320 220 C C -0.240 174.445 174.990 -0.508 0.000 1.226 220 C CA -0.512 58.237 59.018 -0.449 0.000 1.569 220 C CB 1.036 28.677 27.740 -0.165 0.000 2.200 220 C HN 0.537 nan 8.230 nan 0.000 0.491 221 F N 3.685 123.479 119.950 -0.261 0.000 2.522 221 F HA 0.837 5.365 4.527 0.002 0.000 0.324 221 F C 0.448 176.302 175.800 0.089 0.000 1.077 221 F CA -0.535 57.475 58.000 0.016 0.000 0.944 221 F CB 1.347 40.414 39.000 0.113 0.000 1.175 221 F HN 0.536 nan 8.300 nan 0.000 0.468 222 R N 1.755 122.517 120.500 0.437 0.000 2.716 222 R HA 0.495 4.837 4.340 0.002 0.000 0.271 222 R C -2.458 173.969 176.300 0.211 0.000 1.028 222 R CA -0.798 55.422 56.100 0.202 0.000 0.883 222 R CB 1.659 32.150 30.300 0.317 0.000 1.250 222 R HN 0.841 nan 8.270 nan 0.000 0.465 223 H N 0.620 119.484 119.070 -0.343 0.000 2.954 223 H HA 0.540 5.097 4.556 0.002 0.000 0.361 223 H C -1.592 173.585 175.328 -0.251 0.000 1.122 223 H CA -0.395 55.593 56.048 -0.100 0.000 1.217 223 H CB 1.253 31.026 29.762 0.017 0.000 1.776 223 H HN 0.764 nan 8.280 nan 0.000 0.533 224 H N 3.244 121.998 119.070 -0.527 0.000 2.481 224 H HA 0.192 4.749 4.556 0.002 0.000 0.333 224 H C 0.765 175.747 175.328 -0.577 0.000 1.066 224 H CA -0.660 55.229 56.048 -0.266 0.000 1.209 224 H CB 1.680 31.444 29.762 0.003 0.000 1.445 224 H HN 0.632 nan 8.280 nan 0.000 0.488 225 E N 1.629 121.729 120.200 -0.167 0.000 2.209 225 E HA -0.142 4.209 4.350 0.002 0.000 0.196 225 E C 1.758 178.378 176.600 0.033 0.000 0.993 225 E CA 1.570 57.966 56.400 -0.008 0.000 0.819 225 E CB -0.105 29.656 29.700 0.102 0.000 0.745 225 E HN 0.842 nan 8.360 nan 0.000 0.477 226 T N -2.056 112.523 114.554 0.042 0.000 2.962 226 T HA -0.046 4.305 4.350 0.002 0.000 0.270 226 T C 1.812 176.536 174.700 0.041 0.000 1.088 226 T CA 1.225 63.352 62.100 0.046 0.000 1.127 226 T CB -0.161 68.728 68.868 0.035 0.000 0.883 226 T HN -0.020 nan 8.240 nan 0.000 0.493 227 S N 0.711 116.429 115.700 0.030 0.000 2.562 227 S HA 0.522 4.993 4.470 0.002 0.000 0.221 227 S C 1.341 176.025 174.600 0.139 0.000 0.975 227 S CA -0.099 58.142 58.200 0.069 0.000 0.918 227 S CB -0.312 62.942 63.200 0.089 0.000 0.772 227 S HN 1.146 nan 8.310 nan 0.000 0.531 228 G N 0.752 109.653 108.800 0.169 0.000 2.337 228 G HA2 0.092 4.053 3.960 0.002 0.000 0.197 228 G HA3 0.092 4.053 3.960 0.002 0.000 0.197 228 G C -0.641 174.479 174.900 0.367 0.000 1.238 228 G CA -0.275 44.952 45.100 0.212 0.000 1.119 228 G HN 0.362 nan 8.290 nan 0.000 0.514 229 S N -1.466 114.387 115.700 0.254 0.000 2.677 229 S HA 0.771 5.242 4.470 0.002 0.000 0.304 229 S C 0.380 174.953 174.600 -0.046 0.000 1.108 229 S CA 0.229 58.515 58.200 0.143 0.000 0.944 229 S CB 1.248 64.502 63.200 0.090 0.000 1.127 229 S HN 1.954 nan 8.310 nan 0.000 0.511 230 V N 2.005 121.783 119.914 -0.227 0.000 2.775 230 V HA 0.480 4.602 4.120 0.002 0.000 0.299 230 V C -1.335 174.709 176.094 -0.083 0.000 1.062 230 V CA -1.138 61.044 62.300 -0.197 0.000 1.063 230 V CB 0.228 31.916 31.823 -0.224 0.000 0.994 230 V HN 0.864 nan 8.190 nan 0.000 0.483 231 P HA -0.013 nan 4.420 nan 0.000 0.221 231 P C 0.418 177.686 177.300 -0.053 0.000 1.145 231 P CA 1.109 64.182 63.100 -0.045 0.000 0.795 231 P CB 0.033 31.705 31.700 -0.047 0.000 0.775 232 T N -1.272 113.237 114.554 -0.074 0.000 2.885 232 T HA 0.169 4.520 4.350 0.002 0.000 0.322 232 T C -0.032 174.634 174.700 -0.057 0.000 1.387 232 T CA -0.585 61.478 62.100 -0.060 0.000 1.041 232 T CB 1.825 70.647 68.868 -0.076 0.000 1.287 232 T HN -0.263 nan 8.240 nan 0.000 0.491 233 D N -0.084 120.306 120.400 -0.017 0.000 2.183 233 D HA -0.000 4.641 4.640 0.002 0.000 0.203 233 D C -0.030 176.301 176.300 0.052 0.000 0.969 233 D CA 1.364 55.368 54.000 0.007 0.000 0.842 233 D CB 0.139 40.948 40.800 0.015 0.000 0.957 233 D HN 0.380 nan 8.370 nan 0.000 0.484 234 Y N 1.109 121.321 120.300 -0.147 0.000 2.402 234 Y HA 0.378 4.929 4.550 0.002 0.000 0.332 234 Y C -0.516 175.232 175.900 -0.253 0.000 0.960 234 Y CA -0.906 57.078 58.100 -0.194 0.000 1.228 234 Y CB 0.180 38.551 38.460 -0.149 0.000 1.120 234 Y HN -0.262 nan 8.280 nan 0.000 0.491 235 L N 4.809 125.714 121.223 -0.530 0.000 2.343 235 L HA 0.446 4.787 4.340 0.002 0.000 0.275 235 L C -0.170 176.267 176.870 -0.721 0.000 1.056 235 L CA -0.691 53.785 54.840 -0.606 0.000 0.804 235 L CB 1.319 42.935 42.059 -0.738 0.000 1.203 235 L HN 0.441 nan 8.230 nan 0.000 0.440 236 Q N 2.770 122.241 119.800 -0.547 0.000 2.368 236 Q HA 0.553 4.894 4.340 0.002 0.000 0.256 236 Q C -0.998 174.676 176.000 -0.543 0.000 0.980 236 Q CA -0.179 55.330 55.803 -0.490 0.000 0.887 236 Q CB 1.198 29.751 28.738 -0.307 0.000 1.221 236 Q HN 0.479 nan 8.270 nan 0.000 0.458 240 Y N 4.353 124.633 120.300 -0.034 0.000 2.373 240 Y HA 0.714 5.265 4.550 0.002 0.000 0.336 240 Y C -0.034 175.797 175.900 -0.116 0.000 0.979 240 Y CA -1.000 57.064 58.100 -0.061 0.000 1.080 240 Y CB 2.320 40.747 38.460 -0.055 0.000 1.190 240 Y HN 0.477 nan 8.280 nan 0.000 0.446 241 V N 5.017 124.923 119.914 -0.013 0.000 2.364 241 V HA 0.451 4.572 4.120 0.002 0.000 0.272 241 V C -0.253 175.762 176.094 -0.132 0.000 1.036 241 V CA -0.677 61.539 62.300 -0.140 0.000 0.880 241 V CB 0.946 32.652 31.823 -0.194 0.000 0.991 241 V HN 0.571 nan 8.190 nan 0.000 0.460 242 V N 4.919 124.748 119.914 -0.142 0.000 2.667 242 V HA 0.536 4.657 4.120 0.002 0.000 0.308 242 V C -0.093 175.912 176.094 -0.148 0.000 1.048 242 V CA -0.974 61.257 62.300 -0.114 0.000 0.928 242 V CB 2.067 33.842 31.823 -0.079 0.000 1.004 242 V HN 0.837 nan 8.190 nan 0.000 0.444 243 K N 2.476 122.804 120.400 -0.119 0.000 2.323 243 K HA 0.714 5.036 4.320 0.002 0.000 0.259 243 K C -0.394 176.139 176.600 -0.111 0.000 0.947 243 K CA -0.285 55.915 56.287 -0.145 0.000 0.819 243 K CB 1.713 34.105 32.500 -0.179 0.000 1.109 243 K HN 1.000 nan 8.250 nan 0.000 0.429 244 T N -0.956 113.527 114.554 -0.119 0.000 2.742 244 T HA 0.562 4.913 4.350 0.002 0.000 0.282 244 T C -0.679 173.950 174.700 -0.119 0.000 1.025 244 T CA -0.860 61.178 62.100 -0.102 0.000 1.020 244 T CB 1.545 70.374 68.868 -0.065 0.000 1.317 244 T HN 0.416 nan 8.240 nan 0.000 0.538 245 S N -0.800 114.840 115.700 -0.099 0.000 2.546 245 S HA 0.427 4.899 4.470 0.002 0.000 0.272 245 S C 0.803 175.361 174.600 -0.070 0.000 1.140 245 S CA -0.964 57.178 58.200 -0.096 0.000 0.920 245 S CB 1.231 64.364 63.200 -0.112 0.000 1.083 245 S HN 0.813 nan 8.310 nan 0.000 0.476 246 I N 2.073 122.604 120.570 -0.066 0.000 2.399 246 I HA -0.157 4.014 4.170 0.002 0.000 0.254 246 I C 1.652 177.743 176.117 -0.044 0.000 1.146 246 I CA 1.342 62.612 61.300 -0.051 0.000 1.412 246 I CB -0.072 37.898 38.000 -0.050 0.000 1.076 246 I HN 0.597 nan 8.210 nan 0.000 0.432 247 K N 0.713 121.085 120.400 -0.048 0.000 2.159 247 K HA 0.224 4.545 4.320 0.002 0.000 0.210 247 K C 0.871 177.450 176.600 -0.036 0.000 1.026 247 K CA 0.543 56.806 56.287 -0.040 0.000 0.959 247 K CB -0.364 32.111 32.500 -0.041 0.000 0.890 247 K HN 0.316 nan 8.250 nan 0.000 0.459 248 I N 0.071 120.615 120.570 -0.043 0.000 2.797 248 I HA 0.303 4.474 4.170 0.002 0.000 0.310 248 I C -1.802 174.296 176.117 -0.031 0.000 0.990 248 I CA -1.961 59.319 61.300 -0.033 0.000 1.228 248 I CB 1.240 39.219 38.000 -0.035 0.000 1.406 248 I HN -0.071 nan 8.210 nan 0.000 0.534 249 P HA 0.122 nan 4.420 nan 0.000 0.254 249 P C 0.163 177.465 177.300 0.003 0.000 1.494 249 P CA -0.214 62.878 63.100 -0.013 0.000 0.961 249 P CB -0.300 31.393 31.700 -0.010 0.000 1.493 250 S N -0.792 114.915 115.700 0.012 0.000 2.687 250 S HA 0.249 4.720 4.470 0.002 0.000 0.248 250 S C 0.353 175.013 174.600 0.100 0.000 1.390 250 S CA -0.059 58.191 58.200 0.083 0.000 0.963 250 S CB -0.201 63.028 63.200 0.049 0.000 0.957 250 S HN 0.137 nan 8.310 nan 0.000 0.584 251 S N 0.073 115.945 115.700 0.286 0.000 2.428 251 S HA 0.276 4.747 4.470 0.002 0.000 0.269 251 S C -1.674 173.095 174.600 0.281 0.000 1.026 251 S CA -0.612 57.700 58.200 0.187 0.000 1.019 251 S CB -0.124 63.099 63.200 0.038 0.000 1.191 251 S HN 0.759 nan 8.310 nan 0.000 0.429 252 H N 2.837 121.864 119.070 -0.072 0.000 2.538 252 H HA 0.402 4.959 4.556 0.002 0.000 0.353 252 H C -0.662 174.618 175.328 -0.080 0.000 1.109 252 H CA -1.063 54.946 56.048 -0.065 0.000 1.192 252 H CB 1.500 31.228 29.762 -0.057 0.000 1.555 252 H HN 0.402 nan 8.280 nan 0.000 0.518 253 N N 2.578 121.289 118.700 0.019 0.000 2.422 253 N HA 0.206 4.948 4.740 0.002 0.000 0.264 253 N C -0.484 175.025 175.510 -0.002 0.000 1.063 253 N CA -0.175 52.876 53.050 0.003 0.000 0.959 253 N CB 0.816 39.314 38.487 0.018 0.000 1.087 253 N HN 0.350 nan 8.380 nan 0.000 0.483 257 G N 0.420 109.112 108.800 -0.180 0.000 2.660 257 G HA2 0.814 4.775 3.960 0.002 0.000 0.290 257 G HA3 0.814 4.775 3.960 0.002 0.000 0.290 257 G C -0.689 174.151 174.900 -0.101 0.000 1.432 257 G CA -0.170 44.878 45.100 -0.086 0.000 0.807 257 G HN 1.023 nan 8.290 nan 0.000 0.485 258 G N -1.468 107.334 108.800 0.003 0.000 2.362 258 G HA2 0.582 4.543 3.960 0.002 0.000 0.288 258 G HA3 0.582 4.543 3.960 0.002 0.000 0.288 258 G C -1.059 173.840 174.900 -0.002 0.000 1.305 258 G CA 0.693 45.819 45.100 0.043 0.000 0.910 258 G HN 1.846 nan 8.290 nan 0.000 0.518 259 S N -1.505 114.080 115.700 -0.191 0.000 2.552 259 S HA 0.753 5.224 4.470 0.002 0.000 0.272 259 S C -0.329 173.941 174.600 -0.551 0.000 1.150 259 S CA 0.441 58.419 58.200 -0.371 0.000 0.849 259 S CB 1.313 64.166 63.200 -0.579 0.000 1.113 259 S HN 1.801 nan 8.310 nan 0.000 0.458 260 T N 2.116 116.351 114.554 -0.531 0.000 2.845 260 T HA 0.708 5.059 4.350 0.002 0.000 0.288 260 T C -0.917 173.250 174.700 -0.888 0.000 0.980 260 T CA -0.759 60.841 62.100 -0.832 0.000 1.071 260 T CB 0.912 69.230 68.868 -0.917 0.000 0.941 260 T HN 0.425 nan 8.240 nan 0.000 0.487 261 K N 2.356 122.138 120.400 -1.030 0.000 2.501 261 K HA 0.339 4.661 4.320 0.002 0.000 0.252 261 K C -1.148 175.223 176.600 -0.381 0.000 0.934 261 K CA -0.809 55.100 56.287 -0.629 0.000 0.797 261 K CB 2.380 34.383 32.500 -0.828 0.000 1.270 261 K HN 0.638 nan 8.250 nan 0.000 0.431 262 N N 2.032 120.809 118.700 0.129 0.000 2.414 262 N HA 0.133 4.874 4.740 0.002 0.000 0.256 262 N C -0.687 174.987 175.510 0.274 0.000 1.029 262 N CA -0.137 53.053 53.050 0.234 0.000 0.948 262 N CB 0.384 39.007 38.487 0.226 0.000 1.102 262 N HN 0.513 nan 8.380 nan 0.000 0.496 263 W N 2.094 123.240 121.300 -0.256 0.000 2.357 263 W HA 0.295 4.956 4.660 0.003 0.000 0.386 263 W C 0.193 176.445 176.519 -0.446 0.000 0.889 263 W CA -0.952 55.980 57.345 -0.689 0.000 2.425 263 W CB -0.927 28.043 29.460 -0.817 0.000 1.244 263 W HN 0.342 nan 8.180 nan 0.000 0.646 264 S N 0.921 116.643 115.700 0.036 0.000 2.998 264 S HA 0.140 4.611 4.470 0.002 0.000 0.348 264 S C 1.208 175.866 174.600 0.097 0.000 1.210 264 S CA 0.578 58.811 58.200 0.055 0.000 1.118 264 S CB 0.038 63.274 63.200 0.061 0.000 0.832 264 S HN 0.431 nan 8.310 nan 0.000 0.516 265 G N 4.042 112.901 108.800 0.098 0.000 2.349 265 G HA2 -0.112 3.849 3.960 0.002 0.000 0.279 265 G HA3 -0.112 3.849 3.960 0.002 0.000 0.279 265 G C 0.674 175.659 174.900 0.142 0.000 0.739 265 G CA 0.106 45.295 45.100 0.148 0.000 1.132 265 G HN 0.933 nan 8.290 nan 0.000 0.306 266 N N 0.654 119.462 118.700 0.181 0.000 2.930 266 N HA -0.005 4.736 4.740 0.002 0.000 0.304 266 N C 0.844 176.408 175.510 0.090 0.000 1.223 266 N CA -0.079 53.042 53.050 0.118 0.000 1.498 266 N CB 0.119 38.673 38.487 0.111 0.000 0.848 266 N HN 0.530 nan 8.380 nan 0.000 1.273 267 S N 1.340 117.074 115.700 0.056 0.000 2.558 267 S HA -0.081 4.390 4.470 0.002 0.000 0.291 267 S C 1.136 175.676 174.600 -0.100 0.000 1.306 267 S CA 0.082 58.240 58.200 -0.069 0.000 1.056 267 S CB 0.572 63.651 63.200 -0.203 0.000 0.836 267 S HN 0.490 nan 8.310 nan 0.000 0.504 268 E N 2.924 123.086 120.200 -0.064 0.000 2.427 268 E HA 0.027 4.378 4.350 0.002 0.000 0.196 268 E C -0.124 176.462 176.600 -0.025 0.000 1.028 268 E CA 0.274 56.668 56.400 -0.010 0.000 0.864 268 E CB 0.035 29.751 29.700 0.027 0.000 0.813 268 E HN 0.553 nan 8.360 nan 0.000 0.514 269 F N 1.645 121.365 119.950 -0.382 0.000 2.561 269 F HA 0.390 4.918 4.527 0.002 0.000 0.313 269 F C -1.036 174.316 175.800 -0.747 0.000 1.126 269 F CA -0.946 56.771 58.000 -0.472 0.000 0.918 269 F CB 1.552 40.347 39.000 -0.341 0.000 1.199 269 F HN -0.091 nan 8.300 nan 0.000 0.444 270 H N 5.773 124.029 119.070 -1.356 0.000 2.637 270 H HA 0.511 5.068 4.556 0.002 0.000 0.363 270 H C -1.656 172.817 175.328 -1.425 0.000 1.131 270 H CA -0.619 54.559 56.048 -1.450 0.000 1.183 270 H CB 2.619 31.030 29.762 -2.252 0.000 1.637 270 H HN 0.687 nan 8.280 nan 0.000 0.531 271 F N 2.719 122.259 119.950 -0.683 0.000 2.641 271 F HA 0.416 4.944 4.527 0.002 0.000 0.308 271 F C -2.103 173.966 175.800 0.447 0.000 1.105 271 F CA -0.694 57.250 58.000 -0.094 0.000 0.964 271 F CB 1.945 40.958 39.000 0.022 0.000 1.294 271 F HN 0.486 nan 8.300 nan 0.000 0.442 272 Y N 3.691 123.889 120.300 -0.170 0.000 2.474 272 Y HA 0.552 5.104 4.550 0.002 0.000 0.326 272 Y C -1.662 174.109 175.900 -0.216 0.000 1.160 272 Y CA -0.648 57.475 58.100 0.039 0.000 1.056 272 Y CB 1.610 40.233 38.460 0.271 0.000 1.330 272 Y HN 0.730 nan 8.280 nan 0.000 0.447 273 S N 5.871 121.054 115.700 -0.861 0.000 2.566 273 S HA 0.938 5.409 4.470 0.002 0.000 0.298 273 S C -1.283 172.856 174.600 -0.768 0.000 1.083 273 S CA -0.633 57.177 58.200 -0.650 0.000 0.978 273 S CB 1.755 64.838 63.200 -0.195 0.000 1.073 273 S HN 0.620 nan 8.310 nan 0.000 0.491 274 I N 2.030 122.348 120.570 -0.419 0.000 2.730 274 I HA 0.564 4.735 4.170 0.002 0.000 0.298 274 I C -0.496 175.557 176.117 -0.106 0.000 1.089 274 I CA -0.774 60.390 61.300 -0.226 0.000 1.041 274 I CB 2.206 40.150 38.000 -0.094 0.000 1.235 274 I HN 0.756 nan 8.210 nan 0.000 0.423 275 N N 3.765 122.448 118.700 -0.029 0.000 2.264 275 N HA 0.729 5.470 4.740 0.002 0.000 0.288 275 N C -1.793 173.755 175.510 0.064 0.000 1.094 275 N CA -0.358 52.708 53.050 0.027 0.000 0.817 275 N CB 3.015 41.544 38.487 0.070 0.000 1.604 275 N HN 0.540 nan 8.380 nan 0.000 0.473 276 V N -1.006 118.965 119.914 0.095 0.000 2.971 276 V HA 1.012 5.133 4.120 0.002 0.000 0.309 276 V C -0.161 176.032 176.094 0.165 0.000 1.130 276 V CA -0.631 61.734 62.300 0.109 0.000 0.964 276 V CB 1.321 33.178 31.823 0.056 0.000 1.029 276 V HN 0.796 nan 8.190 nan 0.000 0.427 277 G N 0.099 109.005 108.800 0.177 0.000 2.720 277 G HA2 0.928 4.889 3.960 0.002 0.000 0.295 277 G HA3 0.928 4.889 3.960 0.002 0.000 0.295 277 G C -0.562 174.406 174.900 0.114 0.000 1.437 277 G CA -0.172 45.008 45.100 0.133 0.000 0.886 277 G HN 1.771 nan 8.290 nan 0.000 0.509 278 G N -1.048 107.668 108.800 -0.140 0.000 2.547 278 G HA2 0.543 4.504 3.960 0.002 0.000 0.291 278 G HA3 0.543 4.504 3.960 0.002 0.000 0.291 278 G C -2.001 172.886 174.900 -0.022 0.000 1.471 278 G CA -0.759 44.397 45.100 0.093 0.000 0.798 278 G HN 0.867 nan 8.290 nan 0.000 0.504 279 F N 1.242 121.066 119.950 -0.211 0.000 2.371 279 F HA 0.783 5.311 4.527 0.002 0.000 0.363 279 F C -1.110 174.402 175.800 -0.481 0.000 1.122 279 F CA -1.001 56.936 58.000 -0.105 0.000 1.129 279 F CB 0.523 39.543 39.000 0.034 0.000 1.173 279 F HN 0.234 nan 8.300 nan 0.000 0.489 280 F N 4.168 123.981 119.950 -0.228 0.000 2.563 280 F HA 0.389 4.917 4.527 0.002 0.000 0.316 280 F C -0.404 175.268 175.800 -0.213 0.000 1.076 280 F CA -1.212 56.716 58.000 -0.120 0.000 0.921 280 F CB 1.821 40.757 39.000 -0.108 0.000 1.209 280 F HN 0.264 nan 8.300 nan 0.000 0.462 281 K N 3.391 123.773 120.400 -0.031 0.000 2.258 281 K HA 0.667 4.988 4.320 0.002 0.000 0.284 281 K C -1.675 174.809 176.600 -0.194 0.000 1.051 281 K CA -0.049 56.002 56.287 -0.395 0.000 0.923 281 K CB 0.430 32.645 32.500 -0.474 0.000 1.046 281 K HN 0.705 nan 8.250 nan 0.000 0.474 282 L N 3.975 125.085 121.223 -0.188 0.000 2.370 282 L HA 0.577 4.918 4.340 0.002 0.000 0.266 282 L C -0.411 176.392 176.870 -0.111 0.000 1.002 282 L CA -1.244 53.508 54.840 -0.146 0.000 0.818 282 L CB 2.255 44.170 42.059 -0.241 0.000 1.325 282 L HN 0.597 nan 8.230 nan 0.000 0.418 283 R N 1.046 121.477 120.500 -0.113 0.000 2.664 283 R HA 0.673 5.014 4.340 0.002 0.000 0.286 283 R C -0.391 175.862 176.300 -0.079 0.000 0.967 283 R CA -0.474 55.579 56.100 -0.078 0.000 0.933 283 R CB 1.902 32.157 30.300 -0.074 0.000 1.146 283 R HN 0.728 nan 8.270 nan 0.000 0.468 284 A N 1.298 124.090 122.820 -0.046 0.000 2.584 284 A HA 0.364 4.685 4.320 0.002 0.000 0.239 284 A C 1.275 178.822 177.584 -0.062 0.000 1.043 284 A CA 1.283 53.293 52.037 -0.046 0.000 0.756 284 A CB -0.686 18.301 19.000 -0.022 0.000 0.963 284 A HN 0.945 nan 8.150 nan 0.000 0.511 285 G N 1.576 110.332 108.800 -0.073 0.000 2.279 285 G HA2 -0.185 3.776 3.960 0.002 0.000 0.223 285 G HA3 -0.185 3.776 3.960 0.002 0.000 0.223 285 G C 0.132 174.976 174.900 -0.094 0.000 1.015 285 G CA 0.295 45.351 45.100 -0.073 0.000 0.621 285 G HN 0.861 nan 8.290 nan 0.000 0.506 286 E N 1.221 121.351 120.200 -0.117 0.000 2.366 286 E HA 0.498 4.849 4.350 0.002 0.000 0.266 286 E C -0.187 176.324 176.600 -0.148 0.000 1.051 286 E CA 0.147 56.463 56.400 -0.140 0.000 0.884 286 E CB 0.638 30.240 29.700 -0.164 0.000 1.006 286 E HN 0.588 nan 8.360 nan 0.000 0.417 287 E N 1.809 121.925 120.200 -0.140 0.000 2.266 287 E HA 0.384 4.735 4.350 0.002 0.000 0.268 287 E C -0.761 175.756 176.600 -0.137 0.000 0.879 287 E CA -0.740 55.585 56.400 -0.126 0.000 0.762 287 E CB 1.715 31.360 29.700 -0.090 0.000 1.199 287 E HN 0.236 nan 8.360 nan 0.000 0.422 288 I N 2.373 122.868 120.570 -0.126 0.000 2.354 288 I HA 0.336 4.507 4.170 0.002 0.000 0.292 288 I C 0.184 176.228 176.117 -0.121 0.000 0.989 288 I CA -0.450 60.770 61.300 -0.134 0.000 1.188 288 I CB 0.749 38.684 38.000 -0.107 0.000 1.342 288 I HN 0.586 nan 8.210 nan 0.000 0.457 289 S N 6.617 122.188 115.700 -0.215 0.000 2.661 289 S HA 0.769 5.240 4.470 0.002 0.000 0.285 289 S C -0.949 173.411 174.600 -0.399 0.000 1.138 289 S CA -0.853 57.174 58.200 -0.289 0.000 0.855 289 S CB 2.634 65.761 63.200 -0.122 0.000 1.136 289 S HN 0.282 nan 8.310 nan 0.000 0.484 290 I N 1.409 121.736 120.570 -0.405 0.000 2.406 290 I HA 0.460 4.631 4.170 0.002 0.000 0.290 290 I C -0.240 175.850 176.117 -0.046 0.000 0.999 290 I CA -0.407 60.719 61.300 -0.291 0.000 1.124 290 I CB 1.222 39.007 38.000 -0.358 0.000 1.289 290 I HN 0.777 nan 8.210 nan 0.000 0.441 291 Q N 4.953 124.765 119.800 0.020 0.000 2.333 291 Q HA 0.741 5.082 4.340 0.002 0.000 0.267 291 Q C -0.797 175.323 176.000 0.200 0.000 1.012 291 Q CA -0.710 55.154 55.803 0.101 0.000 0.824 291 Q CB 3.350 32.133 28.738 0.075 0.000 1.290 291 Q HN 0.589 nan 8.270 nan 0.000 0.449 292 V N -1.172 118.847 119.914 0.175 0.000 3.078 292 V HA 0.767 4.889 4.120 0.002 0.000 0.311 292 V C -0.286 175.935 176.094 0.213 0.000 1.138 292 V CA -0.928 61.507 62.300 0.224 0.000 1.007 292 V CB 1.848 33.801 31.823 0.216 0.000 1.045 292 V HN 0.823 nan 8.190 nan 0.000 0.432 293 S N 0.685 116.507 115.700 0.203 0.000 2.693 293 S HA 0.484 4.956 4.470 0.002 0.000 0.276 293 S C 0.218 174.878 174.600 0.100 0.000 1.192 293 S CA -0.043 58.212 58.200 0.091 0.000 0.994 293 S CB 0.226 63.411 63.200 -0.024 0.000 1.012 293 S HN 1.273 nan 8.310 nan 0.000 0.550 294 N N 1.292 120.008 118.700 0.027 0.000 2.699 294 N HA -0.116 4.625 4.740 0.002 0.000 0.256 294 N C -1.942 173.692 175.510 0.206 0.000 0.993 294 N CA 0.632 53.707 53.050 0.042 0.000 0.759 294 N CB -0.715 37.691 38.487 -0.136 0.000 0.906 294 N HN 0.590 nan 8.380 nan 0.000 0.541 295 P HA -0.173 nan 4.420 nan 0.000 0.222 295 P C 0.840 178.211 177.300 0.118 0.000 1.147 295 P CA 1.308 64.491 63.100 0.139 0.000 0.790 295 P CB 0.100 31.842 31.700 0.069 0.000 0.780 296 S N -0.558 115.214 115.700 0.120 0.000 2.555 296 S HA 0.027 4.498 4.470 0.002 0.000 0.230 296 S C 1.768 176.475 174.600 0.178 0.000 0.978 296 S CA 0.422 58.692 58.200 0.118 0.000 0.934 296 S CB -1.116 62.146 63.200 0.103 0.000 0.766 296 S HN 0.165 nan 8.310 nan 0.000 0.533 297 L N 0.634 122.005 121.223 0.247 0.000 2.607 297 L HA 0.372 4.714 4.340 0.002 0.000 0.228 297 L C 0.237 177.304 176.870 0.328 0.000 1.123 297 L CA -0.198 54.849 54.840 0.346 0.000 0.890 297 L CB -0.304 42.007 42.059 0.420 0.000 1.103 297 L HN 0.217 nan 8.230 nan 0.000 0.468 298 L N 1.008 122.334 121.223 0.173 0.000 2.525 298 L HA -0.024 4.317 4.340 0.002 0.000 0.278 298 L C 0.522 177.425 176.870 0.054 0.000 1.218 298 L CA 0.163 54.988 54.840 -0.024 0.000 0.878 298 L CB 0.195 42.185 42.059 -0.114 0.000 1.127 298 L HN 0.039 nan 8.230 nan 0.000 0.492 299 D N 5.501 125.923 120.400 0.036 0.000 2.317 299 D HA 0.111 4.752 4.640 0.002 0.000 0.252 299 D C -1.662 174.701 176.300 0.105 0.000 1.174 299 D CA -1.912 52.179 54.000 0.152 0.000 0.866 299 D CB 1.544 42.488 40.800 0.241 0.000 1.127 299 D HN 0.237 nan 8.370 nan 0.000 0.467 300 P HA 0.068 nan 4.420 nan 0.000 0.245 300 P C -0.421 176.959 177.300 0.132 0.000 1.212 300 P CA -0.073 63.081 63.100 0.089 0.000 0.774 300 P CB 0.421 32.164 31.700 0.071 0.000 0.999 301 D N 0.504 121.005 120.400 0.168 0.000 2.341 301 D HA 0.015 4.656 4.640 0.002 0.000 0.245 301 D C 1.658 178.105 176.300 0.245 0.000 1.106 301 D CA -0.047 54.063 54.000 0.185 0.000 0.905 301 D CB 0.716 41.630 40.800 0.190 0.000 1.202 301 D HN 0.207 nan 8.370 nan 0.000 0.426 302 Q N 0.953 120.894 119.800 0.234 0.000 2.226 302 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 302 Q C 0.499 176.780 176.000 0.468 0.000 0.975 302 Q CA 1.232 57.225 55.803 0.316 0.000 0.866 302 Q CB -0.022 28.811 28.738 0.159 0.000 0.915 302 Q HN 0.437 nan 8.270 nan 0.000 0.440 303 D N 0.372 121.026 120.400 0.423 0.000 2.348 303 D HA 0.038 4.680 4.640 0.002 0.000 0.211 303 D C 1.482 178.102 176.300 0.533 0.000 0.998 303 D CA 0.833 55.128 54.000 0.492 0.000 0.873 303 D CB 0.144 41.174 40.800 0.384 0.000 0.925 303 D HN 0.375 nan 8.370 nan 0.000 0.524 304 A N 0.470 123.549 122.820 0.432 0.000 1.871 304 A HA 0.140 4.461 4.320 0.002 0.000 0.211 304 A C 1.178 178.880 177.584 0.196 0.000 1.207 304 A CA 0.617 52.850 52.037 0.328 0.000 0.620 304 A CB -0.113 19.060 19.000 0.287 0.000 0.860 304 A HN 0.173 nan 8.150 nan 0.000 0.450 305 T N 0.639 115.336 114.554 0.238 0.000 2.864 305 T HA 0.593 4.944 4.350 0.002 0.000 0.310 305 T C -1.083 173.848 174.700 0.385 0.000 1.040 305 T CA -0.229 61.957 62.100 0.143 0.000 0.977 305 T CB 0.415 69.327 68.868 0.074 0.000 0.976 305 T HN 0.459 nan 8.240 nan 0.000 0.459 306 Y N 1.257 121.767 120.300 0.351 0.000 2.725 306 Y HA 0.837 5.389 4.550 0.002 0.000 0.333 306 Y C -1.452 174.532 175.900 0.140 0.000 1.242 306 Y CA -2.642 55.631 58.100 0.289 0.000 1.059 306 Y CB 1.031 39.554 38.460 0.105 0.000 1.306 306 Y HN 0.588 nan 8.280 nan 0.000 0.454 307 F N -0.930 118.894 119.950 -0.210 0.000 2.686 307 F HA 1.034 5.562 4.527 0.002 0.000 0.311 307 F C -0.480 174.970 175.800 -0.583 0.000 1.128 307 F CA -0.841 56.912 58.000 -0.412 0.000 0.946 307 F CB 1.813 40.475 39.000 -0.564 0.000 1.336 307 F HN 1.017 nan 8.300 nan 0.000 0.457 308 G N 0.063 108.241 108.800 -1.037 0.000 2.554 308 G HA2 0.843 4.804 3.960 0.002 0.000 0.306 308 G HA3 0.843 4.804 3.960 0.002 0.000 0.306 308 G C -2.321 172.204 174.900 -0.624 0.000 1.320 308 G CA -0.472 44.081 45.100 -0.912 0.000 0.800 308 G HN 1.683 nan 8.290 nan 0.000 0.481 309 A N -1.111 121.665 122.820 -0.073 0.000 2.605 309 A HA 0.895 5.217 4.320 0.002 0.000 0.294 309 A C -1.616 176.297 177.584 0.548 0.000 1.062 309 A CA -0.471 51.663 52.037 0.161 0.000 0.682 309 A CB 1.179 20.193 19.000 0.024 0.000 1.278 309 A HN 2.180 nan 8.150 nan 0.000 0.410 310 F N -0.433 119.814 119.950 0.495 0.000 2.605 310 F HA 0.670 5.198 4.527 0.002 0.000 0.320 310 F C -0.548 175.411 175.800 0.265 0.000 1.159 310 F CA -0.878 57.381 58.000 0.431 0.000 0.999 310 F CB 1.367 40.577 39.000 0.351 0.000 1.258 310 F HN 0.620 nan 8.300 nan 0.000 0.464 311 K N 2.511 122.955 120.400 0.074 0.000 2.451 311 K HA 0.336 4.658 4.320 0.002 0.000 0.280 311 K C -0.136 176.444 176.600 -0.033 0.000 1.020 311 K CA -0.107 55.822 56.287 -0.597 0.000 1.008 311 K CB 1.224 33.310 32.500 -0.689 0.000 0.917 311 K HN 0.768 nan 8.250 nan 0.000 0.478 312 V N 3.823 123.736 119.914 -0.002 0.000 2.788 312 V HA -0.031 4.090 4.120 0.002 0.000 0.241 312 V C 0.260 176.454 176.094 0.166 0.000 1.083 312 V CA 1.007 63.437 62.300 0.218 0.000 1.103 312 V CB -0.044 32.036 31.823 0.429 0.000 0.800 312 V HN 0.976 nan 8.190 nan 0.000 0.476 313 Q N -0.571 119.322 119.800 0.155 0.000 2.687 313 Q HA 0.335 4.677 4.340 0.002 0.000 0.295 313 Q C -2.081 174.046 176.000 0.213 0.000 0.920 313 Q CA -0.875 55.028 55.803 0.166 0.000 0.766 313 Q CB 1.451 30.293 28.738 0.174 0.000 1.467 313 Q HN 0.289 nan 8.270 nan 0.000 0.415 314 D N 0.874 121.384 120.400 0.184 0.000 2.344 314 D HA 0.320 4.961 4.640 0.002 0.000 0.244 314 D C 0.076 176.572 176.300 0.326 0.000 1.134 314 D CA -0.457 53.650 54.000 0.178 0.000 0.930 314 D CB 0.796 41.661 40.800 0.108 0.000 1.175 314 D HN 0.349 nan 8.370 nan 0.000 0.437 315 I N 2.009 122.703 120.570 0.207 0.000 2.741 315 I HA 0.052 4.223 4.170 0.002 0.000 0.288 315 I C 0.071 176.381 176.117 0.320 0.000 1.192 315 I CA 0.852 62.291 61.300 0.233 0.000 1.426 315 I CB -0.589 37.411 38.000 -0.000 0.000 1.367 315 I HN 0.662 nan 8.210 nan 0.000 0.563 316 D N 0.000 120.720 120.400 0.534 0.000 6.856 316 D HA 0.000 4.641 4.640 0.002 0.000 0.175 316 D CA 0.000 54.179 54.000 0.299 0.000 0.868 316 D CB 0.000 40.904 40.800 0.173 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683