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 3dnn_1_B DATA FIRST_RESID 198 DATA SEQUENCE TSVITQACPK VSFEPIPIHY cAPAGFAILK cNNKTFNGTG PcTNVSTVQc DATA SEQUENCE THGIRPVVST QLLLNGSLAE EEVVIRSVNF TDNAKTIIVQ LNTSVEINcT DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGHcNISRAK WNNTLKQIAS DATA SEQUENCE KLREQFGNNK TIIFKQSSGG DPEIVTHSFN CGGEFFYCNS TQLFNSTWF 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.691 174.700 -0.014 0.000 1.109 198 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 198 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 199 S N 1.772 117.463 115.700 -0.014 0.000 2.481 199 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 199 S C 0.712 175.302 174.600 -0.017 0.000 1.243 199 S CA -0.729 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.404 63.596 63.200 -0.013 0.000 0.916 199 S HN 0.907 nan 8.310 nan 0.000 0.495 200 V N 1.923 121.826 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 200 V C -0.491 175.593 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.980 32.791 31.823 -0.019 0.000 0.992 200 V HN 0.911 nan 8.190 nan 0.000 0.449 201 I N 3.470 124.028 120.570 -0.019 0.000 2.478 201 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 201 I C -0.289 175.818 176.117 -0.017 0.000 1.042 201 I CA -0.298 60.992 61.300 -0.016 0.000 1.067 201 I CB 2.520 40.511 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.769 120.315 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 -0.000 0.000 0.335 202 T C -0.131 174.563 174.700 -0.010 0.000 1.176 202 T CA -0.481 61.611 62.100 -0.013 0.000 0.987 202 T CB 0.245 69.105 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.234 121.028 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 -0.000 0.000 0.246 203 Q C 0.188 176.186 176.000 -0.004 0.000 0.959 203 Q CA -0.991 54.809 55.803 -0.006 0.000 0.904 203 Q CB 1.084 29.819 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.023 123.842 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 -0.000 0.000 0.287 204 A C -0.238 177.348 177.584 0.004 0.000 1.715 204 A CA -0.398 51.639 52.037 0.001 0.000 1.393 204 A CB -0.915 18.086 19.000 0.003 0.000 1.070 204 A HN 0.761 nan 8.150 nan 0.000 0.587 205 C N 4.884 124.186 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 4.460 -0.000 0.000 0.401 205 C C -1.054 173.944 174.990 0.013 0.000 1.493 205 C CA -0.257 58.765 59.018 0.006 0.000 1.416 205 C CB -1.180 26.561 27.740 0.002 0.000 2.451 205 C HN 0.743 nan 8.230 nan 0.000 0.624 206 P HA 0.353 nan 4.420 nan 0.000 0.298 206 P C -1.161 176.158 177.300 0.032 0.000 1.334 206 P CA -0.648 62.466 63.100 0.022 0.000 0.942 206 P CB 1.099 32.812 31.700 0.021 0.000 1.162 207 K N 1.572 121.990 120.400 0.030 0.000 2.111 207 K HA 0.298 4.618 4.320 -0.000 0.000 0.249 207 K C 0.103 176.726 176.600 0.039 0.000 1.157 207 K CA -0.352 55.956 56.287 0.036 0.000 1.048 207 K CB -0.268 32.250 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.028 120.971 119.914 0.049 0.000 3.211 208 V HA 0.429 4.549 4.120 -0.000 0.000 0.319 208 V C -0.424 175.711 176.094 0.069 0.000 1.096 208 V CA -0.657 61.676 62.300 0.055 0.000 1.029 208 V CB 1.985 33.846 31.823 0.063 0.000 1.137 208 V HN 0.706 nan 8.190 nan 0.000 0.453 209 S N 2.822 118.566 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 -0.000 0.000 0.322 209 S C -0.878 173.798 174.600 0.126 0.000 1.085 209 S CA -0.373 57.873 58.200 0.077 0.000 1.096 209 S CB 1.000 64.222 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.735 123.666 119.950 -0.032 0.000 2.424 210 F HA 0.426 4.953 4.527 -0.000 0.000 0.356 210 F C 0.287 176.063 175.800 -0.041 0.000 1.110 210 F CA -1.039 56.940 58.000 -0.036 0.000 1.161 210 F CB 0.547 39.515 39.000 -0.054 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.553 127.422 120.200 -0.553 0.000 2.248 211 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 211 E C -3.012 173.184 176.600 -0.674 0.000 0.877 211 E CA -2.321 53.780 56.400 -0.500 0.000 0.759 211 E CB 1.612 31.169 29.700 -0.239 0.000 1.182 211 E HN 0.364 nan 8.360 nan 0.000 0.418 212 P HA 0.267 nan 4.420 nan 0.000 0.287 212 P C -0.741 176.409 177.300 -0.250 0.000 1.294 212 P CA -0.430 62.433 63.100 -0.394 0.000 0.776 212 P CB 0.682 32.214 31.700 -0.280 0.000 0.889 213 I N 6.149 126.589 120.570 -0.216 0.000 2.321 213 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 213 I C -2.161 173.838 176.117 -0.196 0.000 0.998 213 I CA -2.941 58.251 61.300 -0.181 0.000 1.227 213 I CB 1.374 39.281 38.000 -0.154 0.000 1.368 213 I HN 0.123 nan 8.210 nan 0.000 0.466 214 P HA 0.096 nan 4.420 nan 0.000 0.260 214 P C -0.391 176.674 177.300 -0.392 0.000 1.185 214 P CA 0.203 63.138 63.100 -0.276 0.000 0.763 214 P CB 0.078 31.607 31.700 -0.284 0.000 0.776 215 I N 0.831 121.203 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 215 I C -0.210 175.685 176.117 -0.370 0.000 0.991 215 I CA -0.703 60.369 61.300 -0.379 0.000 1.227 215 I CB 0.935 38.747 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.522 124.427 119.070 -0.275 0.000 2.489 216 H HA 0.398 4.954 4.556 -0.000 0.000 0.322 216 H C -1.382 173.768 175.328 -0.296 0.000 1.091 216 H CA -0.427 55.510 56.048 -0.185 0.000 1.291 216 H CB 1.229 30.932 29.762 -0.098 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.670 122.059 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 217 Y C 0.322 176.269 175.900 0.078 0.000 0.958 217 Y CA -0.264 57.889 58.100 0.089 0.000 1.196 217 Y CB 0.849 39.349 38.460 0.067 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.410 120.136 118.600 0.209 0.000 2.464 218 c HA 0.808 5.378 4.570 -0.000 0.000 0.398 218 c C 0.650 174.820 174.090 0.134 0.000 1.451 218 c CA -1.177 55.234 56.329 0.136 0.000 1.986 218 c CB 0.626 43.188 42.510 0.088 0.000 2.004 218 c HN 0.899 nan 8.230 nan 0.000 0.530 219 A N 2.549 125.432 122.820 0.105 0.000 2.524 219 A HA 0.419 4.739 4.320 -0.000 0.000 0.250 219 A C -1.972 175.679 177.584 0.110 0.000 1.078 219 A CA -0.225 51.878 52.037 0.110 0.000 0.761 219 A CB -0.589 18.475 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.488 nan 4.420 nan 0.000 0.291 220 P C 0.422 177.830 177.300 0.181 0.000 1.378 220 P CA 0.855 63.993 63.100 0.064 0.000 0.853 220 P CB 0.815 32.461 31.700 -0.091 0.000 1.002 221 A N 4.268 127.189 122.820 0.169 0.000 5.695 221 A HA -0.180 4.140 4.320 -0.000 0.000 0.297 221 A C 1.165 178.890 177.584 0.234 0.000 1.947 221 A CA 0.954 53.113 52.037 0.203 0.000 0.717 221 A CB -2.206 16.936 19.000 0.237 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.544 107.377 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 222 G C -0.215 174.586 174.900 -0.166 0.000 0.982 222 G CA 0.652 45.760 45.100 0.013 0.000 1.897 222 G HN 0.654 nan 8.290 nan 0.000 0.624 223 F N -0.645 119.315 119.950 0.017 0.000 2.650 223 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 223 F C 0.149 175.961 175.800 0.020 0.000 1.091 223 F CA -1.022 56.988 58.000 0.017 0.000 0.962 223 F CB 2.189 41.200 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.282 124.233 122.820 0.219 0.000 2.486 224 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 224 A C -1.285 176.372 177.584 0.121 0.000 1.048 224 A CA -0.580 51.534 52.037 0.128 0.000 0.696 224 A CB 0.998 20.040 19.000 0.070 0.000 1.278 224 A HN 0.639 nan 8.150 nan 0.000 0.405 225 I N 1.781 122.408 120.570 0.094 0.000 2.395 225 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 225 I C -0.911 175.241 176.117 0.058 0.000 1.023 225 I CA -0.406 60.942 61.300 0.080 0.000 1.350 225 I CB 1.198 39.245 38.000 0.079 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.619 128.874 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 226 L C 0.092 176.978 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.986 43.063 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.777 123.185 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 227 K C -0.457 176.129 176.600 -0.023 0.000 1.053 227 K CA -0.404 55.886 56.287 0.004 0.000 0.940 227 K CB 0.804 33.297 32.500 -0.012 0.000 1.019 227 K HN 0.625 nan 8.250 nan 0.000 0.475 228 c N 5.047 123.635 118.600 -0.020 0.000 2.415 228 c HA 0.270 4.840 4.570 -0.000 0.000 0.369 228 c C 0.645 174.688 174.090 -0.077 0.000 1.279 228 c CA -0.547 55.711 56.329 -0.119 0.000 1.886 228 c CB -1.147 41.199 42.510 -0.272 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.820 121.462 118.700 -0.096 0.000 2.336 229 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 229 N C 0.084 175.565 175.510 -0.049 0.000 1.113 229 N CA -0.035 52.981 53.050 -0.057 0.000 0.858 229 N CB -0.141 38.316 38.487 -0.050 0.000 0.970 229 N HN 0.693 nan 8.380 nan 0.000 0.471 230 N N 2.520 121.168 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 -0.000 0.000 0.277 230 N C 0.997 176.529 175.510 0.036 0.000 1.317 230 N CA 0.232 53.254 53.050 -0.046 0.000 0.922 230 N CB 0.528 38.951 38.487 -0.107 0.000 1.194 230 N HN 0.344 nan 8.380 nan 0.000 0.485 231 K N 1.447 121.863 120.400 0.027 0.000 2.189 231 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 231 K C 0.108 176.749 176.600 0.069 0.000 1.046 231 K CA 1.526 57.837 56.287 0.040 0.000 0.928 231 K CB -0.187 32.328 32.500 0.025 0.000 0.720 231 K HN 0.353 nan 8.250 nan 0.000 0.458 232 T N 1.117 115.726 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 -0.000 0.000 0.258 232 T C -0.946 173.871 174.700 0.194 0.000 1.013 232 T CA -0.743 61.425 62.100 0.113 0.000 1.078 232 T CB -0.239 68.680 68.868 0.084 0.000 1.111 232 T HN 0.142 nan 8.240 nan 0.000 0.538 233 F N 3.778 123.738 119.950 0.016 0.000 2.538 233 F HA 0.360 4.887 4.527 -0.000 0.000 0.371 233 F C 0.453 176.273 175.800 0.035 0.000 1.087 233 F CA -1.450 56.562 58.000 0.020 0.000 1.250 233 F CB 0.228 39.235 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.706 123.387 118.700 -0.033 0.000 2.898 234 N HA 0.437 5.177 4.740 -0.000 0.000 0.245 234 N C 0.451 175.754 175.510 -0.344 0.000 1.185 234 N CA 0.550 53.511 53.050 -0.149 0.000 0.879 234 N CB 0.364 38.870 38.487 0.032 0.000 1.157 234 N HN 0.955 nan 8.380 nan 0.000 0.503 235 G N 1.617 110.084 108.800 -0.555 0.000 2.602 235 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.310 235 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.310 235 G C -0.097 174.502 174.900 -0.502 0.000 1.183 235 G CA 0.633 45.464 45.100 -0.449 0.000 0.979 235 G HN 0.579 nan 8.290 nan 0.000 0.545 236 T N 1.688 116.130 114.554 -0.187 0.000 2.910 236 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 236 T C 0.618 175.361 174.700 0.071 0.000 1.015 236 T CA 1.307 63.383 62.100 -0.039 0.000 1.094 236 T CB 1.088 69.959 68.868 0.004 0.000 0.968 236 T HN 2.404 nan 8.240 nan 0.000 0.521 237 G N 2.356 111.264 108.800 0.181 0.000 2.339 237 G HA2 0.286 4.246 3.960 -0.000 0.000 0.381 237 G HA3 0.286 4.246 3.960 -0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.256 0.000 1.400 237 G CA -1.208 44.028 45.100 0.226 0.000 1.002 237 G HN 0.633 nan 8.290 nan 0.000 0.633 238 P HA 0.387 nan 4.420 nan 0.000 0.274 238 P C 0.435 177.712 177.300 -0.039 0.000 1.470 238 P CA -0.168 62.964 63.100 0.053 0.000 1.001 238 P CB 0.522 32.241 31.700 0.032 0.000 1.332 239 c N 4.549 123.041 118.600 -0.181 0.000 2.633 239 c HA 0.089 4.659 4.570 -0.000 0.000 0.415 239 c C 2.188 176.129 174.090 -0.248 0.000 1.393 239 c CA 0.655 56.699 56.329 -0.475 0.000 1.700 239 c CB -0.894 41.156 42.510 -0.767 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.163 117.593 114.554 -0.208 0.000 2.671 240 T HA -0.056 4.294 4.350 -0.000 0.000 0.250 240 T C 0.871 175.497 174.700 -0.123 0.000 1.068 240 T CA 0.593 62.619 62.100 -0.123 0.000 1.177 240 T CB -0.567 68.249 68.868 -0.086 0.000 0.876 240 T HN 0.738 nan 8.240 nan 0.000 0.405 241 N N 2.099 120.722 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 241 N C -1.112 174.321 175.510 -0.128 0.000 1.195 241 N CA -0.050 52.938 53.050 -0.103 0.000 0.943 241 N CB 0.654 39.092 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.183 122.038 119.914 -0.097 0.000 3.120 242 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 242 V C -1.409 174.653 176.094 -0.053 0.000 1.238 242 V CA -0.447 61.799 62.300 -0.090 0.000 1.008 242 V CB 2.119 33.879 31.823 -0.105 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.179 117.856 115.700 -0.038 0.000 2.547 243 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 243 S C -0.680 173.915 174.600 -0.009 0.000 1.150 243 S CA -0.659 57.528 58.200 -0.022 0.000 0.850 243 S CB 1.641 64.828 63.200 -0.022 0.000 1.118 243 S HN 0.924 nan 8.310 nan 0.000 0.461 244 T N 1.994 116.547 114.554 -0.002 0.000 2.919 244 T HA 0.576 4.926 4.350 -0.000 0.000 0.302 244 T C 0.208 174.915 174.700 0.011 0.000 1.031 244 T CA -0.178 61.928 62.100 0.010 0.000 1.127 244 T CB 0.506 69.382 68.868 0.012 0.000 0.952 244 T HN 1.296 nan 8.240 nan 0.000 0.540 245 V N 1.643 121.570 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 245 V C 0.624 176.736 176.094 0.030 0.000 1.138 245 V CA -1.012 61.299 62.300 0.019 0.000 1.007 245 V CB 2.038 33.872 31.823 0.018 0.000 1.045 245 V HN 0.610 nan 8.190 nan 0.000 0.432 246 Q N 0.804 120.618 119.800 0.022 0.000 2.137 246 Q HA 0.261 4.601 4.340 -0.000 0.000 0.198 246 Q C 0.303 176.327 176.000 0.040 0.000 0.960 246 Q CA 1.609 57.430 55.803 0.029 0.000 0.847 246 Q CB 0.068 28.815 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.509 117.108 118.600 0.029 0.000 3.086 247 c HA 0.423 4.993 4.570 -0.000 0.000 0.311 247 c C 1.425 175.555 174.090 0.067 0.000 1.260 247 c CA -0.410 55.949 56.329 0.050 0.000 1.426 247 c CB 1.156 43.663 42.510 -0.006 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.131 114.510 114.554 0.145 0.000 2.472 248 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 248 T C 0.454 175.314 174.700 0.268 0.000 1.205 248 T CA 2.207 64.435 62.100 0.214 0.000 1.268 248 T CB -0.394 68.678 68.868 0.340 0.000 0.872 248 T HN 1.096 nan 8.240 nan 0.000 0.393 249 H N -0.882 118.239 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 -0.000 0.000 0.271 249 H C -0.192 175.300 175.328 0.272 0.000 1.461 249 H CA -0.848 55.247 56.048 0.079 0.000 1.146 249 H CB 0.789 30.592 29.762 0.068 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.438 110.325 108.800 0.146 0.000 2.605 250 G HA2 0.454 4.414 3.960 -0.000 0.000 0.301 250 G HA3 0.454 4.414 3.960 -0.000 0.000 0.301 250 G C -0.010 174.732 174.900 -0.264 0.000 0.881 250 G CA -0.468 44.681 45.100 0.083 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.944 122.341 120.570 -0.287 0.000 2.312 251 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 251 I C 0.751 176.779 176.117 -0.148 0.000 1.031 251 I CA -0.484 60.663 61.300 -0.255 0.000 1.293 251 I CB 1.169 39.097 38.000 -0.120 0.000 1.403 251 I HN 0.183 nan 8.210 nan 0.000 0.484 252 R N 7.919 128.352 120.500 -0.112 0.000 2.205 252 R HA 0.276 4.617 4.340 -0.000 0.000 0.342 252 R C -2.153 174.124 176.300 -0.038 0.000 1.058 252 R CA -1.555 54.492 56.100 -0.087 0.000 0.904 252 R CB 0.825 31.076 30.300 -0.081 0.000 1.089 252 R HN 0.392 nan 8.270 nan 0.000 0.471 253 P HA 0.046 nan 4.420 nan 0.000 0.263 253 P C -0.625 176.709 177.300 0.057 0.000 1.601 253 P CA -0.039 63.084 63.100 0.038 0.000 1.161 253 P CB 0.547 32.287 31.700 0.067 0.000 1.730 254 V N 4.844 124.789 119.914 0.051 0.000 2.370 254 V HA 0.165 4.285 4.120 -0.000 0.000 0.279 254 V C 0.627 176.780 176.094 0.097 0.000 1.029 254 V CA -0.744 61.597 62.300 0.068 0.000 0.870 254 V CB 2.011 33.853 31.823 0.032 0.000 0.984 254 V HN 0.198 nan 8.190 nan 0.000 0.451 255 V N 5.691 125.686 119.914 0.134 0.000 2.432 255 V HA 0.756 4.876 4.120 -0.000 0.000 0.275 255 V C 0.202 176.367 176.094 0.119 0.000 1.043 255 V CA 0.242 62.613 62.300 0.120 0.000 0.925 255 V CB 1.250 33.146 31.823 0.123 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.615 118.382 115.700 0.111 0.000 2.645 256 S HA 0.580 5.050 4.470 -0.000 0.000 0.268 256 S C -0.648 174.028 174.600 0.127 0.000 1.110 256 S CA -0.554 57.722 58.200 0.127 0.000 0.823 256 S CB 1.799 65.107 63.200 0.179 0.000 1.091 256 S HN 0.875 nan 8.310 nan 0.000 0.466 257 T N -1.350 113.294 114.554 0.149 0.000 2.950 257 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 257 T C 0.830 175.678 174.700 0.247 0.000 1.035 257 T CA -0.025 62.166 62.100 0.151 0.000 1.028 257 T CB 1.283 70.202 68.868 0.086 0.000 1.109 257 T HN 1.639 nan 8.240 nan 0.000 0.514 258 Q N -0.452 119.426 119.800 0.129 0.000 2.069 258 Q HA -0.264 4.076 4.340 -0.000 0.000 0.180 258 Q C -0.520 175.547 176.000 0.112 0.000 0.651 258 Q CA 1.586 57.437 55.803 0.080 0.000 1.519 258 Q CB -1.972 26.772 28.738 0.010 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.861 122.163 121.223 0.131 0.000 2.491 259 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 259 L C -0.518 176.389 176.870 0.061 0.000 0.971 259 L CA -0.821 54.034 54.840 0.025 0.000 0.857 259 L CB 1.626 43.492 42.059 -0.321 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.689 125.943 121.223 0.052 0.000 2.367 260 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 260 L C -0.330 176.552 176.870 0.019 0.000 1.129 260 L CA -0.010 54.859 54.840 0.048 0.000 0.839 260 L CB 0.780 42.865 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.782 124.013 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 -0.000 0.000 0.261 261 L C 0.245 177.104 176.870 -0.019 0.000 1.021 261 L CA -1.120 53.708 54.840 -0.021 0.000 0.823 261 L CB 1.412 43.438 42.059 -0.055 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.290 118.971 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 262 N C -0.162 175.337 175.510 -0.019 0.000 1.059 262 N CA 1.122 54.152 53.050 -0.033 0.000 0.720 262 N CB -0.774 37.684 38.487 -0.049 0.000 0.983 262 N HN 0.971 nan 8.380 nan 0.000 0.544 263 G N -1.931 106.868 108.800 -0.001 0.000 3.209 263 G HA2 0.582 4.542 3.960 -0.000 0.000 0.236 263 G HA3 0.582 4.542 3.960 -0.000 0.000 0.236 263 G C -0.801 174.121 174.900 0.037 0.000 1.329 263 G CA -0.124 44.986 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.790 114.952 115.700 0.070 0.000 2.523 264 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 264 S C 0.195 174.833 174.600 0.063 0.000 1.281 264 S CA -0.596 57.660 58.200 0.094 0.000 1.050 264 S CB -0.230 63.076 63.200 0.176 0.000 0.937 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 L N 3.288 124.540 121.223 0.049 0.000 2.400 265 L HA 0.684 5.024 4.340 -0.000 0.000 0.264 265 L C 0.614 177.503 176.870 0.032 0.000 1.061 265 L CA -1.057 53.802 54.840 0.031 0.000 0.799 265 L CB 0.888 42.959 42.059 0.020 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.101 122.934 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 -0.000 0.000 0.283 266 A C 0.729 178.325 177.584 0.021 0.000 1.142 266 A CA -0.440 51.612 52.037 0.024 0.000 0.812 266 A CB 0.277 19.289 19.000 0.020 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.147 121.362 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 267 E C 0.450 177.061 176.600 0.018 0.000 1.030 267 E CA 0.471 56.882 56.400 0.020 0.000 0.869 267 E CB 0.282 29.994 29.700 0.020 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.946 121.160 120.200 0.023 0.000 2.184 268 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 268 E C 0.221 176.835 176.600 0.022 0.000 0.978 268 E CA 0.517 56.932 56.400 0.024 0.000 0.998 268 E CB 0.528 30.247 29.700 0.032 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.250 119.968 120.200 0.030 0.000 2.431 269 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 269 E C -0.963 175.646 176.600 0.014 0.000 0.953 269 E CA -0.757 55.658 56.400 0.025 0.000 0.810 269 E CB 2.428 32.163 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.804 121.711 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 270 V C -0.275 175.821 176.094 0.003 0.000 1.028 270 V CA -0.023 62.259 62.300 -0.029 0.000 1.074 270 V CB 0.376 32.148 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.701 126.626 119.914 0.019 0.000 2.495 271 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 271 V C -0.033 176.092 176.094 0.052 0.000 1.031 271 V CA -0.534 61.794 62.300 0.047 0.000 0.871 271 V CB 1.714 33.568 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.196 122.820 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 -0.000 0.000 0.308 272 I C -0.438 175.803 176.117 0.206 0.000 1.016 272 I CA -0.953 60.429 61.300 0.137 0.000 1.098 272 I CB 2.147 40.259 38.000 0.187 0.000 1.279 272 I HN 0.523 nan 8.210 nan 0.000 0.454 273 R N 1.930 122.518 120.500 0.146 0.000 2.604 273 R HA 0.648 4.988 4.340 -0.000 0.000 0.270 273 R C -1.427 174.725 176.300 -0.246 0.000 1.052 273 R CA -0.591 55.539 56.100 0.050 0.000 0.902 273 R CB 2.276 32.564 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.645 115.994 115.700 -0.584 0.000 2.547 274 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 274 S C 0.421 174.705 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.060 58.200 -0.717 0.000 0.850 274 S CB 1.864 64.320 63.200 -1.240 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.258 121.982 119.914 -0.318 0.000 2.358 275 V HA 0.155 4.275 4.120 -0.000 0.000 0.246 275 V C 0.869 176.873 176.094 -0.150 0.000 1.047 275 V CA 1.423 63.617 62.300 -0.177 0.000 1.035 275 V CB -0.629 31.125 31.823 -0.115 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.157 117.422 118.700 -0.201 0.000 2.599 276 N HA 0.244 4.984 4.740 -0.000 0.000 0.283 276 N C -0.240 175.212 175.510 -0.097 0.000 1.160 276 N CA -0.425 52.578 53.050 -0.078 0.000 0.869 276 N CB 1.211 39.679 38.487 -0.031 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.721 120.672 119.950 0.001 0.000 2.546 277 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 277 F C 2.132 177.935 175.800 0.004 0.000 1.120 277 F CA 0.848 58.850 58.000 0.003 0.000 1.456 277 F CB 0.234 39.239 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.071 112.579 114.554 0.159 0.000 2.894 278 T HA -0.112 4.238 4.350 -0.000 0.000 0.258 278 T C 0.604 175.336 174.700 0.054 0.000 1.043 278 T CA 0.561 62.718 62.100 0.096 0.000 1.141 278 T CB -0.253 68.660 68.868 0.075 0.000 0.873 278 T HN -0.025 nan 8.240 nan 0.000 0.449 279 D N 2.684 123.103 120.400 0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 -0.000 0.000 0.260 279 D C 1.041 177.344 176.300 0.005 0.000 1.278 279 D CA -0.404 53.603 54.000 0.011 0.000 0.910 279 D CB 0.248 41.046 40.800 -0.004 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.638 122.346 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 280 N C 1.393 176.902 175.510 -0.001 0.000 1.032 280 N CA 1.278 54.334 53.050 0.011 0.000 0.893 280 N CB -0.423 38.073 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.149 122.667 122.820 -0.007 0.000 2.119 281 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 281 A C 0.762 178.331 177.584 -0.025 0.000 1.153 281 A CA 0.374 52.404 52.037 -0.012 0.000 0.692 281 A CB -0.249 18.745 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.284 121.661 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 -0.000 0.000 0.282 282 K C -0.480 176.073 176.600 -0.079 0.000 1.039 282 K CA -0.284 55.964 56.287 -0.065 0.000 0.928 282 K CB 0.886 33.332 32.500 -0.091 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.106 117.616 114.554 -0.074 0.000 2.946 283 T HA 0.074 4.424 4.350 -0.000 0.000 0.311 283 T C 0.477 175.111 174.700 -0.110 0.000 1.063 283 T CA 0.233 62.292 62.100 -0.069 0.000 1.139 283 T CB 0.141 68.977 68.868 -0.053 0.000 0.994 283 T HN 0.340 nan 8.240 nan 0.000 0.547 284 I N 3.591 124.114 120.570 -0.079 0.000 2.410 284 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 284 I C -0.013 176.085 176.117 -0.032 0.000 1.009 284 I CA -0.675 60.572 61.300 -0.089 0.000 1.111 284 I CB 1.288 39.281 38.000 -0.012 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.384 126.931 120.570 -0.038 0.000 2.499 285 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 285 I C -0.396 175.734 176.117 0.022 0.000 0.992 285 I CA -0.884 60.413 61.300 -0.006 0.000 1.297 285 I CB 1.785 39.775 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.188 125.118 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 286 V C -0.332 175.773 176.094 0.017 0.000 1.034 286 V CA -0.633 61.683 62.300 0.027 0.000 0.865 286 V CB 1.602 33.439 31.823 0.023 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.240 124.048 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 287 Q C -1.152 174.844 176.000 -0.006 0.000 0.951 287 Q CA -0.503 55.307 55.803 0.012 0.000 0.909 287 Q CB 1.421 30.171 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.327 124.542 121.223 -0.014 0.000 2.439 288 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 288 L C 1.154 178.007 176.870 -0.029 0.000 1.153 288 L CA -0.568 54.249 54.840 -0.039 0.000 0.808 288 L CB 0.639 42.669 42.059 -0.049 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.096 118.768 118.700 -0.046 0.000 2.148 289 N HA -0.023 4.717 4.740 -0.000 0.000 0.186 289 N C 0.062 175.557 175.510 -0.025 0.000 1.031 289 N CA 0.900 53.931 53.050 -0.032 0.000 0.848 289 N CB 0.326 38.786 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.187 114.345 114.554 -0.037 0.000 2.887 290 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 290 T C -0.210 174.477 174.700 -0.022 0.000 1.021 290 T CA -0.661 61.424 62.100 -0.026 0.000 1.000 290 T CB 2.219 71.070 68.868 -0.028 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.315 117.010 115.700 -0.008 0.000 2.585 291 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 291 S C 0.043 174.649 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.448 63.647 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.944 121.877 119.914 0.032 0.000 3.001 292 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 292 V C -0.396 175.713 176.094 0.024 0.000 1.099 292 V CA -0.943 61.397 62.300 0.065 0.000 0.989 292 V CB 2.052 33.993 31.823 0.197 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.942 122.147 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 293 E C -1.038 175.522 176.600 -0.066 0.000 0.927 293 E CA -0.597 55.784 56.400 -0.032 0.000 0.799 293 E CB 3.009 32.695 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.589 123.099 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 -0.000 0.000 0.280 294 I C -1.717 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.724 60.497 61.300 -0.131 0.000 1.091 294 I CB 0.691 38.562 38.000 -0.214 0.000 1.205 294 I HN 0.414 nan 8.210 nan 0.000 0.459 295 N N 6.743 125.409 118.700 -0.056 0.000 2.426 295 N HA 0.556 5.296 4.740 -0.000 0.000 0.275 295 N C -1.265 174.256 175.510 0.018 0.000 1.019 295 N CA -0.253 52.782 53.050 -0.025 0.000 0.941 295 N CB 1.502 39.990 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.327 118.930 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 -0.000 0.000 0.304 296 c C -0.155 173.969 174.090 0.057 0.000 1.273 296 c CA -0.734 55.632 56.329 0.062 0.000 1.537 296 c CB 1.595 44.116 42.510 0.018 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.641 112.993 114.554 0.133 0.000 2.883 297 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 297 T C 0.903 175.785 174.700 0.303 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.444 70.313 68.868 0.002 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.175 109.134 108.800 0.264 0.000 2.470 298 G HA2 0.261 4.221 3.960 -0.000 0.000 0.220 298 G HA3 0.261 4.221 3.960 -0.000 0.000 0.220 298 G C 0.803 175.647 174.900 -0.092 0.000 1.121 298 G CA 0.443 45.597 45.100 0.089 0.000 0.766 298 G HN 1.194 nan 8.290 nan 0.000 0.553 330 H N -1.898 117.266 119.070 0.156 0.000 2.946 330 H HA 0.822 5.378 4.556 -0.000 0.000 0.365 330 H C -1.227 174.206 175.328 0.175 0.000 1.197 330 H CA -1.418 54.717 56.048 0.145 0.000 1.131 330 H CB 1.394 31.206 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.253 121.042 118.600 0.316 0.000 2.446 331 c HA 0.516 5.086 4.570 -0.000 0.000 0.329 331 c C -0.658 173.494 174.090 0.104 0.000 1.166 331 c CA -0.796 55.654 56.329 0.201 0.000 1.341 331 c CB -0.253 42.364 42.510 0.178 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.880 121.619 118.700 0.064 0.000 2.321 332 N HA 0.782 5.522 4.740 -0.000 0.000 0.299 332 N C -0.989 174.493 175.510 -0.046 0.000 1.048 332 N CA -0.634 52.411 53.050 -0.007 0.000 0.836 332 N CB 1.413 39.891 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.766 121.284 120.570 -0.087 0.000 2.582 333 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 333 I C -0.914 175.168 176.117 -0.057 0.000 1.066 333 I CA -0.755 60.484 61.300 -0.101 0.000 1.053 333 I CB 2.114 39.982 38.000 -0.220 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.655 122.348 115.700 -0.012 0.000 2.575 334 S HA 0.009 4.479 4.470 -0.000 0.000 0.295 334 S C 1.150 175.781 174.600 0.050 0.000 1.267 334 S CA -0.094 58.117 58.200 0.018 0.000 1.074 334 S CB 0.650 63.868 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.911 123.435 120.500 0.039 0.000 2.081 335 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 335 R C 2.146 178.506 176.300 0.100 0.000 1.131 335 R CA 1.555 57.693 56.100 0.063 0.000 0.960 335 R CB -0.509 29.812 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.176 124.041 122.820 0.075 0.000 1.872 336 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 336 A C 2.012 179.643 177.584 0.077 0.000 1.187 336 A CA 1.338 53.418 52.037 0.072 0.000 0.614 336 A CB -0.342 18.686 19.000 0.048 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.901 118.544 120.400 0.075 0.000 2.044 337 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 337 K C 1.800 178.449 176.600 0.082 0.000 1.049 337 K CA 1.886 58.212 56.287 0.066 0.000 0.927 337 K CB -0.270 32.274 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.663 122.932 121.300 -0.053 0.000 2.476 338 W HA -0.002 4.658 4.660 -0.000 0.000 0.281 338 W C 1.833 178.321 176.519 -0.053 0.000 1.230 338 W CA 0.790 58.085 57.345 -0.083 0.000 1.287 338 W CB -0.132 29.254 29.460 -0.123 0.000 1.108 338 W HN 0.127 nan 8.180 nan 0.000 0.567 339 N N 0.222 119.019 118.700 0.161 0.000 2.309 339 N HA -0.209 4.531 4.740 -0.000 0.000 0.182 339 N C 1.631 177.182 175.510 0.068 0.000 1.018 339 N CA 1.000 54.169 53.050 0.198 0.000 0.876 339 N CB -0.525 38.116 38.487 0.256 0.000 0.972 339 N HN 0.287 nan 8.380 nan 0.000 0.434 340 N N 0.606 119.290 118.700 -0.027 0.000 2.106 340 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 340 N C 1.657 177.015 175.510 -0.254 0.000 1.029 340 N CA 1.909 54.904 53.050 -0.092 0.000 0.848 340 N CB -0.176 38.279 38.487 -0.054 0.000 1.007 340 N HN 0.314 nan 8.380 nan 0.000 0.423 341 T N -0.479 113.862 114.554 -0.356 0.000 2.881 341 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 341 T C 2.262 176.596 174.700 -0.609 0.000 1.068 341 T CA 0.658 62.477 62.100 -0.469 0.000 1.131 341 T CB -0.405 68.112 68.868 -0.585 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.202 121.984 121.223 -0.735 0.000 2.027 342 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 342 L C 2.916 179.213 176.870 -0.955 0.000 1.074 342 L CA 1.942 56.288 54.840 -0.823 0.000 0.745 342 L CB -0.430 41.280 42.059 -0.582 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.491 119.230 120.400 -1.131 0.000 2.283 343 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 343 K C 1.843 178.137 176.600 -0.510 0.000 1.048 343 K CA 1.027 56.708 56.287 -1.011 0.000 0.948 343 K CB -0.154 32.010 32.500 -0.560 0.000 0.742 343 K HN 0.365 nan 8.250 nan 0.000 0.458 344 Q N 0.957 120.510 119.800 -0.412 0.000 2.020 344 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 344 Q C 2.214 178.035 176.000 -0.298 0.000 0.974 344 Q CA 1.510 57.137 55.803 -0.294 0.000 0.829 344 Q CB -0.161 28.432 28.738 -0.242 0.000 0.894 344 Q HN 0.357 nan 8.270 nan 0.000 0.433 345 I N 0.871 121.263 120.570 -0.297 0.000 2.361 345 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 345 I C 2.328 178.339 176.117 -0.176 0.000 1.133 345 I CA 0.859 62.043 61.300 -0.192 0.000 1.413 345 I CB -0.373 37.548 38.000 -0.132 0.000 1.073 345 I HN 0.150 nan 8.210 nan 0.000 0.424 346 A N -0.127 122.530 122.820 -0.272 0.000 2.015 346 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 346 A C 2.118 179.533 177.584 -0.282 0.000 1.163 346 A CA 1.242 53.084 52.037 -0.325 0.000 0.646 346 A CB -0.464 18.199 19.000 -0.562 0.000 0.806 346 A HN 0.351 nan 8.150 nan 0.000 0.448 347 S N -0.031 115.479 115.700 -0.317 0.000 2.942 347 S HA 0.113 4.583 4.470 -0.000 0.000 0.244 347 S C 0.774 175.002 174.600 -0.621 0.000 1.011 347 S CA 0.873 58.853 58.200 -0.367 0.000 1.102 347 S CB -0.457 62.539 63.200 -0.341 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.888 119.242 120.400 -0.451 0.000 2.430 348 K HA 0.132 4.452 4.320 -0.000 0.000 0.158 348 K C -0.317 176.166 176.600 -0.194 0.000 1.655 348 K CA -0.287 55.726 56.287 -0.455 0.000 1.051 348 K CB -0.700 31.423 32.500 -0.629 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.317 123.453 121.223 -0.145 0.000 2.499 349 L HA 0.141 4.481 4.340 -0.000 0.000 0.281 349 L C 1.942 178.791 176.870 -0.035 0.000 1.234 349 L CA -0.191 54.609 54.840 -0.065 0.000 0.839 349 L CB 0.251 42.257 42.059 -0.088 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.470 121.993 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 -0.000 0.000 0.190 350 R C 1.729 178.025 176.300 -0.007 0.000 0.775 350 R CA 2.775 58.918 56.100 0.072 0.000 0.624 350 R CB -0.921 29.437 30.300 0.097 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.063 120.254 120.200 -0.015 0.000 2.253 351 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 351 E C -0.277 176.294 176.600 -0.048 0.000 1.014 351 E CA 1.449 57.839 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.785 29.700 -0.006 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.132 117.612 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 -0.000 0.000 0.282 352 Q C -0.593 175.428 176.000 0.035 0.000 1.163 352 Q CA 0.818 56.527 55.803 -0.156 0.000 0.581 352 Q CB -2.159 26.440 28.738 -0.233 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.410 118.458 119.950 -0.137 0.000 3.084 353 F HA -0.246 4.281 4.527 -0.000 0.000 0.286 353 F C 0.980 176.739 175.800 -0.068 0.000 0.855 353 F CA 1.514 59.459 58.000 -0.091 0.000 1.091 353 F CB -0.878 38.067 39.000 -0.090 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.690 110.558 108.800 0.113 0.000 2.257 354 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.235 354 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.235 354 G C 1.014 175.979 174.900 0.109 0.000 1.225 354 G CA 0.186 45.334 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.110 119.863 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 355 N C 0.592 176.146 175.510 0.074 0.000 1.017 355 N CA 1.180 54.280 53.050 0.084 0.000 0.859 355 N CB 0.013 38.529 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.922 117.815 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 356 N C -2.026 173.528 175.510 0.073 0.000 1.101 356 N CA -0.287 52.805 53.050 0.070 0.000 0.958 356 N CB 1.112 39.643 38.487 0.074 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.485 118.977 120.400 0.103 0.000 3.073 357 K HA 0.345 4.665 4.320 -0.000 0.000 0.300 357 K C -1.539 175.152 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.100 32.435 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.461 116.088 114.554 0.121 0.000 2.761 358 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 358 T C -0.286 174.325 174.700 -0.148 0.000 0.934 358 T CA -0.304 61.761 62.100 -0.057 0.000 1.091 358 T CB -0.040 68.787 68.868 -0.068 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.227 124.666 120.570 -0.217 0.000 2.339 359 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 359 I C -0.163 175.788 176.117 -0.277 0.000 0.994 359 I CA -0.383 60.769 61.300 -0.247 0.000 1.191 359 I CB 0.934 38.761 38.000 -0.288 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.193 126.594 120.570 -0.282 0.000 2.433 360 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 360 I C -1.058 174.958 176.117 -0.170 0.000 1.001 360 I CA -0.620 60.572 61.300 -0.181 0.000 1.119 360 I CB 1.396 39.341 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.731 125.800 119.950 0.197 0.000 2.361 361 F HA 0.510 5.037 4.527 -0.000 0.000 0.364 361 F C 0.372 176.300 175.800 0.213 0.000 1.117 361 F CA -0.606 57.544 58.000 0.251 0.000 1.071 361 F CB 0.993 40.220 39.000 0.379 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.271 121.887 120.400 0.361 0.000 2.312 362 K HA 0.495 4.815 4.320 -0.000 0.000 0.236 362 K C -0.403 176.358 176.600 0.269 0.000 1.079 362 K CA -1.066 55.371 56.287 0.249 0.000 0.900 362 K CB 1.896 34.483 32.500 0.146 0.000 1.297 362 K HN 0.444 nan 8.250 nan 0.000 0.498 363 Q N 0.235 120.151 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 -0.000 0.000 0.262 363 Q C -0.633 175.412 176.000 0.076 0.000 1.050 363 Q CA -0.432 55.466 55.803 0.157 0.000 0.903 363 Q CB 2.007 30.859 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.204 115.521 115.700 0.041 0.000 2.573 364 S HA -0.044 4.426 4.470 -0.000 0.000 0.297 364 S C 0.973 175.595 174.600 0.037 0.000 1.280 364 S CA 0.185 58.399 58.200 0.023 0.000 1.061 364 S CB 0.322 63.535 63.200 0.022 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.050 118.766 115.700 0.027 0.000 2.387 365 S HA 0.322 4.792 4.470 -0.000 0.000 0.226 365 S C 0.958 175.574 174.600 0.026 0.000 1.026 365 S CA 0.562 58.778 58.200 0.028 0.000 0.972 365 S CB -0.304 62.909 63.200 0.021 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.401 107.414 108.800 0.025 0.000 2.341 366 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 366 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 366 G C -0.481 174.433 174.900 0.023 0.000 1.298 366 G CA -0.053 45.062 45.100 0.025 0.000 0.868 366 G HN 1.002 nan 8.290 nan 0.000 0.540 367 G N -0.884 107.929 108.800 0.022 0.000 2.384 367 G HA2 0.420 4.380 3.960 -0.000 0.000 0.668 367 G HA3 0.420 4.380 3.960 -0.000 0.000 0.668 367 G C -0.686 174.232 174.900 0.030 0.000 1.280 367 G CA 0.260 45.373 45.100 0.021 0.000 0.992 367 G HN 1.249 nan 8.290 nan 0.000 0.512 368 D N 1.055 121.474 120.400 0.031 0.000 2.515 368 D HA 0.256 4.896 4.640 -0.000 0.000 0.230 368 D C -0.969 175.380 176.300 0.082 0.000 1.181 368 D CA 0.180 54.207 54.000 0.044 0.000 0.875 368 D CB 0.636 41.463 40.800 0.045 0.000 1.213 368 D HN 0.142 nan 8.370 nan 0.000 0.478 369 P HA -0.120 nan 4.420 nan 0.000 0.216 369 P C 0.724 178.224 177.300 0.333 0.000 1.153 369 P CA 1.159 64.382 63.100 0.205 0.000 0.848 369 P CB 0.230 31.990 31.700 0.100 0.000 0.787 370 E N -1.067 119.320 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 370 E C 1.751 178.385 176.600 0.057 0.000 0.990 370 E CA 0.882 57.349 56.400 0.113 0.000 0.821 370 E CB -0.730 29.020 29.700 0.082 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.415 120.200 120.570 0.076 0.000 2.494 371 I HA -0.080 4.090 4.170 -0.000 0.000 0.250 371 I C 1.903 178.052 176.117 0.054 0.000 1.112 371 I CA 0.589 61.920 61.300 0.051 0.000 1.438 371 I CB -0.655 37.368 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.720 120.679 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 -0.000 0.000 0.260 372 V C 1.046 177.204 176.094 0.108 0.000 1.100 372 V CA 1.329 63.675 62.300 0.078 0.000 1.122 372 V CB -1.105 30.765 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.388 111.245 114.554 0.132 0.000 2.906 373 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 373 T C -0.474 174.323 174.700 0.162 0.000 1.075 373 T CA -0.608 61.592 62.100 0.166 0.000 1.005 373 T CB 1.640 70.632 68.868 0.206 0.000 1.136 373 T HN 0.207 nan 8.240 nan 0.000 0.498 374 H N 1.630 120.785 119.070 0.143 0.000 3.356 374 H HA 0.450 5.006 4.556 -0.000 0.000 0.260 374 H C -0.261 175.209 175.328 0.237 0.000 1.570 374 H CA -0.165 55.992 56.048 0.182 0.000 1.547 374 H CB -0.925 28.957 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.217 120.810 115.700 -0.179 0.000 2.562 375 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 375 S C -0.761 173.689 174.600 -0.250 0.000 1.281 375 S CA -0.330 57.591 58.200 -0.466 0.000 1.045 375 S CB 0.329 63.102 63.200 -0.712 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.679 119.057 119.950 -0.358 0.000 2.773 376 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 376 F C -1.102 174.576 175.800 -0.204 0.000 1.160 376 F CA -1.212 56.631 58.000 -0.261 0.000 0.920 376 F CB 1.103 39.887 39.000 -0.361 0.000 1.323 376 F HN 0.412 nan 8.300 nan 0.000 0.457 377 N N 1.491 120.146 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 -0.000 0.000 0.236 377 N C -1.619 173.861 175.510 -0.051 0.000 0.999 377 N CA -0.096 52.772 53.050 -0.303 0.000 0.935 377 N CB 1.310 39.542 38.487 -0.425 0.000 1.132 377 N HN 0.884 nan 8.380 nan 0.000 0.511 378 C N 3.055 122.296 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 -0.000 0.000 0.328 378 C C 1.541 176.527 174.990 -0.006 0.000 1.275 378 C CA 0.446 59.398 59.018 -0.111 0.000 1.704 378 C CB -1.042 26.327 27.740 -0.620 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.334 113.131 108.800 -0.004 0.000 2.321 379 G HA2 0.133 4.093 3.960 -0.000 0.000 0.287 379 G HA3 0.133 4.093 3.960 -0.000 0.000 0.287 379 G C 1.272 176.201 174.900 0.048 0.000 1.018 379 G CA 1.279 46.396 45.100 0.028 0.000 0.855 379 G HN 2.706 nan 8.290 nan 0.000 0.507 380 G N -1.712 107.105 108.800 0.029 0.000 2.336 380 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 380 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 380 G C 0.343 175.201 174.900 -0.071 0.000 1.053 380 G CA 0.788 45.896 45.100 0.014 0.000 0.625 380 G HN 0.941 nan 8.290 nan 0.000 0.511 381 E N 0.071 120.277 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 -0.000 0.000 0.262 381 E C -0.619 175.951 176.600 -0.049 0.000 1.088 381 E CA -0.486 55.947 56.400 0.056 0.000 0.899 381 E CB 0.495 30.287 29.700 0.153 0.000 1.044 381 E HN 0.209 nan 8.360 nan 0.000 0.420 382 F N 1.477 121.468 119.950 0.069 0.000 2.361 382 F HA 0.257 4.784 4.527 -0.000 0.000 0.364 382 F C -0.033 175.755 175.800 -0.020 0.000 1.120 382 F CA -0.507 57.511 58.000 0.030 0.000 1.102 382 F CB 0.363 39.413 39.000 0.082 0.000 1.183 382 F HN 0.210 nan 8.300 nan 0.000 0.476 383 F N 2.805 122.476 119.950 -0.465 0.000 2.399 383 F HA 0.380 4.907 4.527 -0.000 0.000 0.334 383 F C -0.600 174.874 175.800 -0.544 0.000 1.097 383 F CA -1.097 56.568 58.000 -0.558 0.000 1.076 383 F CB 0.829 39.119 39.000 -1.183 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.735 121.973 120.300 -0.102 0.000 2.646 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 384 Y C -0.401 175.538 175.900 0.065 0.000 1.004 384 Y CA -0.951 57.137 58.100 -0.020 0.000 1.301 384 Y CB 1.173 39.618 38.460 -0.026 0.000 1.093 384 Y HN 0.450 nan 8.280 nan 0.000 0.530 385 C N 3.589 123.024 119.300 0.225 0.000 2.394 385 C HA 0.223 4.683 4.460 -0.000 0.000 0.362 385 C C 0.650 175.784 174.990 0.240 0.000 1.268 385 C CA -0.790 58.401 59.018 0.288 0.000 1.828 385 C CB -0.926 27.081 27.740 0.445 0.000 2.442 385 C HN 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.239 121.050 118.700 0.185 0.000 2.431 386 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 386 N C 0.745 176.335 175.510 0.134 0.000 1.184 386 N CA 0.282 53.422 53.050 0.149 0.000 0.943 386 N CB 0.795 39.350 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.193 116.989 115.700 0.160 0.000 2.575 387 S HA 0.053 4.523 4.470 -0.000 0.000 0.237 387 S C 1.123 175.815 174.600 0.154 0.000 0.975 387 S CA -0.405 57.880 58.200 0.141 0.000 0.960 387 S CB -0.266 63.091 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.942 117.577 114.554 0.135 0.000 2.760 388 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 388 T C 1.618 176.370 174.700 0.086 0.000 1.047 388 T CA 1.844 64.026 62.100 0.136 0.000 1.139 388 T CB -0.361 68.565 68.868 0.097 0.000 0.855 388 T HN 0.611 nan 8.240 nan 0.000 0.471 389 Q N -0.166 119.639 119.800 0.008 0.000 2.436 389 Q HA 0.170 4.510 4.340 -0.000 0.000 0.209 389 Q C 1.983 177.891 176.000 -0.154 0.000 0.965 389 Q CA 0.558 56.333 55.803 -0.048 0.000 0.910 389 Q CB -0.100 28.601 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.324 119.696 121.223 -0.339 0.000 2.357 390 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 390 L C 0.091 176.589 176.870 -0.619 0.000 1.075 390 L CA 0.236 54.586 54.840 -0.817 0.000 0.830 390 L CB 0.426 41.502 42.059 -1.639 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.201 120.218 119.950 0.112 0.000 2.389 391 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 391 F C -0.134 175.789 175.800 0.204 0.000 1.204 391 F CA -0.656 57.458 58.000 0.191 0.000 1.209 391 F CB 0.183 39.280 39.000 0.160 0.000 1.460 391 F HN -0.102 nan 8.300 nan 0.000 0.537 392 N N 1.506 120.390 118.700 0.307 0.000 2.976 392 N HA 0.371 5.111 4.740 -0.000 0.000 0.220 392 N C -1.344 174.268 175.510 0.170 0.000 1.428 392 N CA -0.020 53.161 53.050 0.219 0.000 0.748 392 N CB 0.710 39.281 38.487 0.140 0.000 1.484 392 N HN 0.317 nan 8.380 nan 0.000 0.578 393 S N -0.261 115.565 115.700 0.210 0.000 2.636 393 S HA 0.702 5.172 4.470 -0.000 0.000 0.268 393 S C -1.243 173.323 174.600 -0.057 0.000 1.159 393 S CA -0.775 57.445 58.200 0.034 0.000 0.815 393 S CB 1.851 65.087 63.200 0.059 0.000 1.130 393 S HN 0.089 nan 8.310 nan 0.000 0.471 394 T N 1.028 115.337 114.554 -0.409 0.000 2.912 394 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 394 T C -1.623 172.629 174.700 -0.746 0.000 1.052 394 T CA -0.440 61.404 62.100 -0.426 0.000 0.996 394 T CB 0.805 69.476 68.868 -0.329 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.703 121.749 121.300 -0.423 0.000 3.018 395 W HA 0.804 5.464 4.660 -0.000 0.000 0.382 395 W C -1.377 174.709 176.519 -0.721 0.000 1.161 395 W CA -0.951 56.172 57.345 -0.371 0.000 1.144 395 W CB 0.806 30.173 29.460 -0.155 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.087 119.950 0.228 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 396 F CA 0.000 58.058 58.000 0.097 0.000 1.383 396 F CB 0.000 39.040 39.000 0.067 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574