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 3dnl_1_E 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 1.771 117.463 115.700 -0.014 0.000 2.481 199 S HA 0.470 4.940 4.470 -0.000 0.000 0.282 199 S C 0.713 175.303 174.600 -0.017 0.000 1.243 199 S CA -0.730 57.461 58.200 -0.014 0.000 1.078 199 S CB 0.409 63.601 63.200 -0.013 0.000 0.916 199 S HN 0.906 nan 8.310 nan 0.000 0.495 200 V N 1.925 121.829 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 200 V C -0.489 175.594 176.094 -0.017 0.000 1.040 200 V CA -1.051 61.238 62.300 -0.019 0.000 0.913 200 V CB 0.977 32.788 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.466 124.024 120.570 -0.019 0.000 2.478 201 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 201 I C -0.292 175.815 176.117 -0.017 0.000 1.042 201 I CA -0.298 60.992 61.300 -0.016 0.000 1.067 201 I CB 2.523 40.514 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.769 120.314 114.554 -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 0.248 69.108 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 -0.993 54.807 55.803 -0.006 0.000 0.904 203 Q CB 1.083 29.818 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.019 123.839 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 -0.000 0.000 0.287 204 A C -0.239 177.348 177.584 0.004 0.000 1.715 204 A CA -0.399 51.639 52.037 0.001 0.000 1.393 204 A CB -0.917 18.085 19.000 0.003 0.000 1.070 204 A HN 0.760 nan 8.150 nan 0.000 0.587 205 C N 4.879 124.180 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 4.460 -0.000 0.000 0.401 205 C C -1.052 173.945 174.990 0.013 0.000 1.493 205 C CA -0.258 58.764 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 -0.647 62.467 63.100 0.022 0.000 0.942 206 P CB 1.099 32.811 31.700 0.021 0.000 1.162 207 K N 1.573 121.991 120.400 0.030 0.000 2.111 207 K HA 0.299 4.619 4.320 -0.000 0.000 0.249 207 K C 0.101 176.724 176.600 0.039 0.000 1.157 207 K CA -0.354 55.955 56.287 0.036 0.000 1.048 207 K CB -0.262 32.256 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.029 120.972 119.914 0.049 0.000 3.211 208 V HA 0.430 4.550 4.120 -0.000 0.000 0.319 208 V C -0.426 175.709 176.094 0.069 0.000 1.096 208 V CA -0.658 61.675 62.300 0.055 0.000 1.029 208 V CB 1.987 33.848 31.823 0.063 0.000 1.137 208 V HN 0.707 nan 8.190 nan 0.000 0.453 209 S N 2.811 118.556 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 -0.000 0.000 0.322 209 S C -0.879 173.797 174.600 0.126 0.000 1.085 209 S CA -0.373 57.873 58.200 0.077 0.000 1.096 209 S CB 1.003 64.225 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.734 123.665 119.950 -0.032 0.000 2.424 210 F HA 0.427 4.954 4.527 -0.000 0.000 0.356 210 F C 0.285 176.061 175.800 -0.041 0.000 1.110 210 F CA -1.045 56.933 58.000 -0.037 0.000 1.161 210 F CB 0.549 39.517 39.000 -0.054 0.000 1.115 210 F HN 0.797 nan 8.300 nan 0.000 0.507 211 E N 7.549 127.416 120.200 -0.554 0.000 2.248 211 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 211 E C -3.012 173.183 176.600 -0.674 0.000 0.877 211 E CA -2.321 53.779 56.400 -0.501 0.000 0.759 211 E CB 1.613 31.170 29.700 -0.239 0.000 1.182 211 E HN 0.363 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 62.434 63.100 -0.394 0.000 0.776 212 P CB 0.681 32.213 31.700 -0.280 0.000 0.889 213 I N 6.153 126.593 120.570 -0.216 0.000 2.321 213 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 213 I C -2.160 173.839 176.117 -0.196 0.000 0.998 213 I CA -2.941 58.251 61.300 -0.181 0.000 1.227 213 I CB 1.371 39.279 38.000 -0.154 0.000 1.368 213 I HN 0.122 nan 8.210 nan 0.000 0.466 214 P HA 0.097 nan 4.420 nan 0.000 0.260 214 P C -0.393 176.672 177.300 -0.392 0.000 1.185 214 P CA 0.204 63.139 63.100 -0.276 0.000 0.763 214 P CB 0.081 31.610 31.700 -0.284 0.000 0.776 215 I N 0.826 121.197 120.570 -0.331 0.000 2.336 215 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 215 I C -0.213 175.682 176.117 -0.370 0.000 0.991 215 I CA -0.706 60.367 61.300 -0.379 0.000 1.227 215 I CB 0.943 38.755 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.514 124.419 119.070 -0.274 0.000 2.489 216 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 216 H C -1.383 173.768 175.328 -0.295 0.000 1.091 216 H CA -0.431 55.506 56.048 -0.184 0.000 1.291 216 H CB 1.234 30.937 29.762 -0.098 0.000 1.436 216 H HN 0.559 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 0.321 176.269 175.900 0.078 0.000 0.958 217 Y CA -0.264 57.889 58.100 0.089 0.000 1.196 217 Y CB 0.846 39.347 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 0.649 174.820 174.090 0.134 0.000 1.451 218 c CA -1.177 55.233 56.329 0.136 0.000 1.986 218 c CB 0.625 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 2.547 125.430 122.820 0.105 0.000 2.524 219 A HA 0.419 4.739 4.320 -0.000 0.000 0.250 219 A C -1.975 175.675 177.584 0.110 0.000 1.078 219 A CA -0.223 51.880 52.037 0.110 0.000 0.761 219 A CB -0.590 18.474 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.489 nan 4.420 nan 0.000 0.291 220 P C 0.420 177.829 177.300 0.181 0.000 1.378 220 P CA 0.854 63.993 63.100 0.064 0.000 0.853 220 P CB 0.821 32.466 31.700 -0.091 0.000 1.002 221 A N 4.265 127.187 122.820 0.169 0.000 5.695 221 A HA -0.179 4.141 4.320 -0.000 0.000 0.297 221 A C 1.166 178.890 177.584 0.234 0.000 1.947 221 A CA 0.954 53.113 52.037 0.204 0.000 0.717 221 A CB -2.206 16.937 19.000 0.237 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.543 107.377 108.800 0.200 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 -0.214 174.586 174.900 -0.167 0.000 0.982 222 G CA 0.649 45.757 45.100 0.013 0.000 1.897 222 G HN 0.652 nan 8.290 nan 0.000 0.624 223 F N -0.640 119.320 119.950 0.017 0.000 2.650 223 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 223 F C 0.153 175.965 175.800 0.020 0.000 1.091 223 F CA -1.020 56.991 58.000 0.017 0.000 0.962 223 F CB 2.193 41.204 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.280 124.231 122.820 0.219 0.000 2.449 224 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 224 A C -1.289 176.368 177.584 0.121 0.000 1.048 224 A CA -0.581 51.533 52.037 0.129 0.000 0.708 224 A CB 1.002 20.044 19.000 0.070 0.000 1.274 224 A HN 0.639 nan 8.150 nan 0.000 0.410 225 I N 1.780 122.406 120.570 0.094 0.000 2.395 225 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 225 I C -0.916 175.236 176.117 0.058 0.000 1.023 225 I CA -0.411 60.937 61.300 0.080 0.000 1.350 225 I CB 1.206 39.253 38.000 0.079 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.624 128.879 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 226 L C 0.094 176.980 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.984 43.061 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.778 123.186 120.400 0.013 0.000 2.297 227 K HA 0.220 4.540 4.320 -0.000 0.000 0.286 227 K C -0.456 176.130 176.600 -0.023 0.000 1.053 227 K CA -0.404 55.885 56.287 0.004 0.000 0.940 227 K CB 0.803 33.296 32.500 -0.012 0.000 1.019 227 K HN 0.625 nan 8.250 nan 0.000 0.475 228 c N 5.050 123.638 118.600 -0.020 0.000 2.415 228 c HA 0.269 4.839 4.570 -0.000 0.000 0.369 228 c C 0.643 174.687 174.090 -0.077 0.000 1.279 228 c CA -0.547 55.711 56.329 -0.119 0.000 1.886 228 c CB -1.150 41.197 42.510 -0.271 0.000 2.468 228 c HN 0.995 nan 8.230 nan 0.000 0.553 229 N N 2.820 121.463 118.700 -0.096 0.000 2.336 229 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 229 N C 0.085 175.566 175.510 -0.049 0.000 1.113 229 N CA -0.035 52.981 53.050 -0.057 0.000 0.858 229 N CB -0.142 38.315 38.487 -0.050 0.000 0.970 229 N HN 0.693 nan 8.380 nan 0.000 0.471 230 N N 2.522 121.170 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 -0.000 0.000 0.277 230 N C 0.998 176.530 175.510 0.036 0.000 1.317 230 N CA 0.231 53.254 53.050 -0.046 0.000 0.922 230 N CB 0.527 38.949 38.487 -0.108 0.000 1.194 230 N HN 0.345 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 -0.155 4.165 4.320 -0.000 0.000 0.207 231 K C 0.109 176.750 176.600 0.069 0.000 1.046 231 K CA 1.529 57.840 56.287 0.040 0.000 0.928 231 K CB -0.189 32.326 32.500 0.025 0.000 0.720 231 K HN 0.353 nan 8.250 nan 0.000 0.458 232 T N 1.119 115.727 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 -0.000 0.000 0.258 232 T C -0.945 173.872 174.700 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 68.679 68.868 0.084 0.000 1.111 232 T HN 0.143 nan 8.240 nan 0.000 0.538 233 F N 3.776 123.736 119.950 0.016 0.000 2.538 233 F HA 0.361 4.888 4.527 -0.000 0.000 0.371 233 F C 0.451 176.271 175.800 0.035 0.000 1.087 233 F CA -1.453 56.559 58.000 0.020 0.000 1.250 233 F CB 0.229 39.236 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.708 123.388 118.700 -0.033 0.000 2.898 234 N HA 0.437 5.177 4.740 -0.000 0.000 0.245 234 N C 0.451 175.755 175.510 -0.344 0.000 1.185 234 N CA 0.549 53.509 53.050 -0.150 0.000 0.879 234 N CB 0.369 38.875 38.487 0.032 0.000 1.157 234 N HN 0.956 nan 8.380 nan 0.000 0.503 235 G N 1.626 110.093 108.800 -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 -0.095 174.505 174.900 -0.501 0.000 1.183 235 G CA 0.638 45.469 45.100 -0.449 0.000 0.979 235 G HN 0.580 nan 8.290 nan 0.000 0.545 236 T N 1.686 116.128 114.554 -0.187 0.000 2.910 236 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 236 T C 0.617 175.360 174.700 0.071 0.000 1.015 236 T CA 1.305 63.382 62.100 -0.039 0.000 1.094 236 T CB 1.090 69.960 68.868 0.004 0.000 0.968 236 T HN 2.403 nan 8.240 nan 0.000 0.521 237 G N 2.351 111.259 108.800 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 0.255 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 0.386 nan 4.420 nan 0.000 0.274 238 P C 0.435 177.711 177.300 -0.039 0.000 1.470 238 P CA -0.167 62.965 63.100 0.053 0.000 1.001 238 P CB 0.521 32.240 31.700 0.032 0.000 1.332 239 c N 4.553 123.044 118.600 -0.181 0.000 2.633 239 c HA 0.090 4.660 4.570 -0.000 0.000 0.415 239 c C 2.187 176.129 174.090 -0.248 0.000 1.393 239 c CA 0.652 56.697 56.329 -0.474 0.000 1.700 239 c CB -0.897 41.152 42.510 -0.767 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.165 117.595 114.554 -0.207 0.000 2.671 240 T HA -0.057 4.293 4.350 -0.000 0.000 0.250 240 T C 0.871 175.498 174.700 -0.123 0.000 1.068 240 T CA 0.598 62.624 62.100 -0.123 0.000 1.177 240 T CB -0.567 68.250 68.868 -0.086 0.000 0.876 240 T HN 0.738 nan 8.240 nan 0.000 0.405 241 N N 2.099 120.723 118.700 -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 -0.051 52.937 53.050 -0.103 0.000 0.943 241 N CB 0.652 39.090 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.184 122.040 119.914 -0.097 0.000 3.120 242 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 242 V C -1.408 174.654 176.094 -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 2.184 117.861 115.700 -0.038 0.000 2.547 243 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 243 S C -0.679 173.916 174.600 -0.009 0.000 1.150 243 S CA -0.659 57.527 58.200 -0.022 0.000 0.850 243 S CB 1.643 64.830 63.200 -0.021 0.000 1.118 243 S HN 0.923 nan 8.310 nan 0.000 0.461 244 T N 1.991 116.544 114.554 -0.002 0.000 2.918 244 T HA 0.576 4.926 4.350 -0.000 0.000 0.302 244 T C 0.206 174.912 174.700 0.011 0.000 1.045 244 T CA -0.180 61.926 62.100 0.010 0.000 1.114 244 T CB 0.509 69.385 68.868 0.012 0.000 0.965 244 T HN 1.295 nan 8.240 nan 0.000 0.540 245 V N 1.645 121.571 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 245 V C 0.625 176.737 176.094 0.030 0.000 1.138 245 V CA -1.012 61.300 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 0.611 nan 8.190 nan 0.000 0.432 246 Q N 0.816 120.629 119.800 0.022 0.000 2.137 246 Q HA 0.260 4.600 4.340 -0.000 0.000 0.198 246 Q C 0.305 176.329 176.000 0.040 0.000 0.960 246 Q CA 1.616 57.436 55.803 0.029 0.000 0.847 246 Q CB 0.068 28.814 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.515 117.102 118.600 0.029 0.000 3.086 247 c HA 0.423 4.993 4.570 -0.000 0.000 0.311 247 c C 1.426 175.556 174.090 0.067 0.000 1.260 247 c CA -0.409 55.950 56.329 0.050 0.000 1.426 247 c CB 1.155 43.662 42.510 -0.006 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.134 114.507 114.554 0.145 0.000 2.472 248 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 248 T C 0.453 175.314 174.700 0.268 0.000 1.205 248 T CA 2.209 64.437 62.100 0.214 0.000 1.268 248 T CB -0.394 68.677 68.868 0.340 0.000 0.872 248 T HN 1.097 nan 8.240 nan 0.000 0.393 249 H N -0.886 118.234 119.070 0.084 0.000 2.849 249 H HA 0.422 4.978 4.556 -0.000 0.000 0.271 249 H C -0.193 175.298 175.328 0.272 0.000 1.461 249 H CA -0.853 55.242 56.048 0.079 0.000 1.146 249 H CB 0.787 30.590 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 -0.007 174.734 174.900 -0.265 0.000 0.881 250 G CA -0.469 44.680 45.100 0.082 0.000 1.553 250 G HN 0.453 nan 8.290 nan 0.000 0.483 251 I N 1.945 122.342 120.570 -0.287 0.000 2.312 251 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 251 I C 0.752 176.780 176.117 -0.148 0.000 1.031 251 I CA -0.482 60.665 61.300 -0.255 0.000 1.293 251 I CB 1.168 39.096 38.000 -0.119 0.000 1.403 251 I HN 0.184 nan 8.210 nan 0.000 0.484 252 R N 7.916 128.349 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 -0.000 0.000 0.342 252 R C -2.154 174.123 176.300 -0.038 0.000 1.058 252 R CA -1.556 54.492 56.100 -0.087 0.000 0.904 252 R CB 0.826 31.077 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 -0.624 176.710 177.300 0.057 0.000 1.601 253 P CA -0.040 63.083 63.100 0.038 0.000 1.161 253 P CB 0.549 32.289 31.700 0.067 0.000 1.730 254 V N 4.851 124.796 119.914 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 -0.743 61.598 62.300 0.068 0.000 0.870 254 V CB 2.009 33.851 31.823 0.032 0.000 0.984 254 V HN 0.198 nan 8.190 nan 0.000 0.451 255 V N 5.692 125.687 119.914 0.135 0.000 2.432 255 V HA 0.756 4.876 4.120 -0.000 0.000 0.275 255 V C 0.203 176.368 176.094 0.119 0.000 1.043 255 V CA 0.242 62.613 62.300 0.119 0.000 0.925 255 V CB 1.251 33.147 31.823 0.123 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.617 118.383 115.700 0.110 0.000 2.645 256 S HA 0.581 5.051 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 57.721 58.200 0.126 0.000 0.823 256 S CB 1.801 65.108 63.200 0.179 0.000 1.091 256 S HN 0.876 nan 8.310 nan 0.000 0.466 257 T N -1.353 113.290 114.554 0.149 0.000 2.950 257 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 257 T C 0.827 175.675 174.700 0.247 0.000 1.035 257 T CA -0.024 62.166 62.100 0.151 0.000 1.028 257 T CB 1.286 70.206 68.868 0.086 0.000 1.109 257 T HN 1.639 nan 8.240 nan 0.000 0.514 258 Q N -0.447 119.430 119.800 0.129 0.000 2.069 258 Q HA -0.264 4.076 4.340 -0.000 0.000 0.180 258 Q C -0.521 175.546 176.000 0.112 0.000 0.651 258 Q CA 1.587 57.437 55.803 0.080 0.000 1.519 258 Q CB -1.970 26.773 28.738 0.009 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.864 122.166 121.223 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 -0.822 54.033 54.840 0.025 0.000 0.857 259 L CB 1.628 43.495 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 -0.009 54.859 54.840 0.048 0.000 0.839 260 L CB 0.779 42.864 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.778 124.008 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 -0.000 0.000 0.261 261 L C 0.246 177.105 176.870 -0.019 0.000 1.021 261 L CA -1.119 53.708 54.840 -0.021 0.000 0.823 261 L CB 1.413 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 0.285 118.966 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 262 N C -0.161 175.338 175.510 -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 37.683 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.930 106.870 108.800 -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 -0.121 44.989 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.789 114.954 115.700 0.070 0.000 2.523 264 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 264 S C 0.192 174.830 174.600 0.063 0.000 1.281 264 S CA -0.597 57.660 58.200 0.094 0.000 1.050 264 S CB -0.227 63.078 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 0.613 177.502 176.870 0.032 0.000 1.061 265 L CA -1.057 53.802 54.840 0.031 0.000 0.799 265 L CB 0.892 42.963 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 19.290 19.000 0.020 0.000 1.074 266 A HN 0.887 nan 8.150 nan 0.000 0.497 267 E N 1.147 121.361 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 267 E C 0.448 177.059 176.600 0.018 0.000 1.030 267 E CA 0.473 56.885 56.400 0.020 0.000 0.869 267 E CB 0.283 29.995 29.700 0.020 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.943 121.156 120.200 0.023 0.000 2.184 268 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 268 E C 0.219 176.833 176.600 0.022 0.000 0.978 268 E CA 0.514 56.928 56.400 0.024 0.000 0.998 268 E CB 0.529 30.248 29.700 0.032 0.000 1.240 268 E HN 0.153 nan 8.360 nan 0.000 0.492 269 E N -0.248 119.970 120.200 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 2.430 32.165 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.806 121.713 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 270 V C -0.276 175.819 176.094 0.003 0.000 1.028 270 V CA -0.021 62.261 62.300 -0.030 0.000 1.074 270 V CB 0.373 32.145 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.707 126.632 119.914 0.019 0.000 2.495 271 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 271 V C -0.032 176.093 176.094 0.052 0.000 1.031 271 V CA -0.534 61.794 62.300 0.047 0.000 0.871 271 V CB 1.712 33.566 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.203 122.827 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 -0.000 0.000 0.308 272 I C -0.433 175.807 176.117 0.206 0.000 1.016 272 I CA -0.949 60.432 61.300 0.137 0.000 1.098 272 I CB 2.136 40.248 38.000 0.186 0.000 1.279 272 I HN 0.524 nan 8.210 nan 0.000 0.454 273 R N 1.935 122.523 120.500 0.147 0.000 2.604 273 R HA 0.646 4.986 4.340 -0.000 0.000 0.270 273 R C -1.428 174.725 176.300 -0.245 0.000 1.052 273 R CA -0.589 55.541 56.100 0.051 0.000 0.902 273 R CB 2.274 32.562 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.648 115.999 115.700 -0.583 0.000 2.547 274 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 274 S C 0.422 174.706 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.061 58.200 -0.716 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 2.257 121.980 119.914 -0.318 0.000 2.358 275 V HA 0.155 4.275 4.120 -0.000 0.000 0.246 275 V C 0.868 176.872 176.094 -0.150 0.000 1.047 275 V CA 1.424 63.618 62.300 -0.177 0.000 1.035 275 V CB -0.630 31.124 31.823 -0.115 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.159 117.420 118.700 -0.201 0.000 2.599 276 N HA 0.244 4.984 4.740 -0.000 0.000 0.283 276 N C -0.241 175.210 175.510 -0.098 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 0.720 120.671 119.950 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 0.846 58.848 58.000 0.003 0.000 1.456 277 F CB 0.235 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 -2.069 112.581 114.554 0.159 0.000 2.894 278 T HA -0.113 4.237 4.350 -0.000 0.000 0.258 278 T C 0.605 175.337 174.700 0.054 0.000 1.043 278 T CA 0.563 62.720 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 -0.024 nan 8.240 nan 0.000 0.449 279 D N 2.685 123.104 120.400 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 -0.405 53.602 54.000 0.011 0.000 0.910 279 D CB 0.247 41.045 40.800 -0.004 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.635 122.343 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 280 N C 1.392 176.901 175.510 -0.001 0.000 1.032 280 N CA 1.274 54.331 53.050 0.011 0.000 0.893 280 N CB -0.422 38.074 38.487 0.016 0.000 0.957 280 N HN 0.312 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 -0.011 4.309 4.320 -0.000 0.000 0.217 281 A C 0.759 178.328 177.584 -0.025 0.000 1.153 281 A CA 0.371 52.400 52.037 -0.012 0.000 0.692 281 A CB -0.248 18.746 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.294 121.671 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 -0.000 0.000 0.282 282 K C -0.481 176.072 176.600 -0.079 0.000 1.039 282 K CA -0.284 55.964 56.287 -0.065 0.000 0.928 282 K CB 0.885 33.330 32.500 -0.091 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.118 117.627 114.554 -0.074 0.000 2.946 283 T HA 0.071 4.421 4.350 -0.000 0.000 0.311 283 T C 0.478 175.112 174.700 -0.110 0.000 1.063 283 T CA 0.239 62.298 62.100 -0.069 0.000 1.139 283 T CB 0.137 68.973 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.601 124.124 120.570 -0.079 0.000 2.410 284 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 284 I C -0.010 176.088 176.117 -0.032 0.000 1.009 284 I CA -0.676 60.571 61.300 -0.089 0.000 1.111 284 I CB 1.290 39.283 38.000 -0.011 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.381 126.928 120.570 -0.038 0.000 2.499 285 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 285 I C -0.398 175.733 176.117 0.022 0.000 0.992 285 I CA -0.885 60.411 61.300 -0.006 0.000 1.297 285 I CB 1.790 39.780 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.183 125.113 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 286 V C -0.333 175.771 176.094 0.017 0.000 1.034 286 V CA -0.633 61.684 62.300 0.027 0.000 0.865 286 V CB 1.603 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 4.246 124.054 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 287 Q C -1.153 174.844 176.000 -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 3.325 124.540 121.223 -0.014 0.000 2.439 288 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 288 L C 1.154 178.006 176.870 -0.029 0.000 1.153 288 L CA -0.568 54.248 54.840 -0.039 0.000 0.808 288 L CB 0.640 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 0.093 118.766 118.700 -0.046 0.000 2.148 289 N HA -0.023 4.717 4.740 -0.000 0.000 0.186 289 N C 0.061 175.556 175.510 -0.025 0.000 1.031 289 N CA 0.900 53.930 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 -0.186 114.346 114.554 -0.037 0.000 2.887 290 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 290 T C -0.211 174.476 174.700 -0.022 0.000 1.021 290 T CA -0.660 61.425 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 0.503 4.973 4.470 -0.000 0.000 0.273 291 S C 0.042 174.649 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.449 63.648 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 -0.941 61.398 62.300 0.066 0.000 0.989 292 V CB 2.053 33.994 31.823 0.197 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.945 122.150 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 293 E C -1.040 175.521 176.600 -0.066 0.000 0.927 293 E CA -0.597 55.784 56.400 -0.032 0.000 0.799 293 E CB 3.010 32.696 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.585 123.096 120.570 -0.100 0.000 2.517 294 I HA 0.298 4.468 4.170 -0.000 0.000 0.280 294 I C -1.718 174.334 176.117 -0.108 0.000 1.061 294 I CA -0.726 60.495 61.300 -0.131 0.000 1.091 294 I CB 0.697 38.568 38.000 -0.214 0.000 1.205 294 I HN 0.414 nan 8.210 nan 0.000 0.459 295 N N 6.754 125.420 118.700 -0.056 0.000 2.426 295 N HA 0.556 5.296 4.740 -0.000 0.000 0.275 295 N C -1.266 174.255 175.510 0.018 0.000 1.019 295 N CA -0.255 52.780 53.050 -0.025 0.000 0.941 295 N CB 1.503 39.992 38.487 0.003 0.000 1.123 295 N HN 0.439 nan 8.380 nan 0.000 0.486 296 c N 0.329 118.932 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 -0.000 0.000 0.304 296 c C -0.153 173.971 174.090 0.058 0.000 1.273 296 c CA -0.732 55.634 56.329 0.062 0.000 1.537 296 c CB 1.597 44.118 42.510 0.019 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.644 112.991 114.554 0.134 0.000 2.883 297 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 297 T C 0.901 175.783 174.700 0.304 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.442 70.311 68.868 0.003 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.173 109.132 108.800 0.264 0.000 2.470 298 G HA2 0.262 4.222 3.960 -0.000 0.000 0.220 298 G HA3 0.262 4.222 3.960 -0.000 0.000 0.220 298 G C 0.803 175.647 174.900 -0.093 0.000 1.121 298 G CA 0.442 45.596 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 -1.226 174.207 175.328 0.175 0.000 1.197 330 H CA -1.424 54.711 56.048 0.145 0.000 1.131 330 H CB 1.395 31.207 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.252 121.042 118.600 0.317 0.000 2.446 331 c HA 0.515 5.085 4.570 -0.000 0.000 0.329 331 c C -0.662 173.491 174.090 0.104 0.000 1.166 331 c CA -0.797 55.653 56.329 0.201 0.000 1.341 331 c CB -0.254 42.364 42.510 0.179 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.879 121.618 118.700 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 1.414 39.892 38.487 -0.016 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.769 121.287 120.570 -0.087 0.000 2.582 333 I HA 0.464 4.634 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 60.485 61.300 -0.101 0.000 1.053 333 I CB 2.114 39.981 38.000 -0.220 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.657 122.350 115.700 -0.012 0.000 2.575 334 S HA 0.010 4.480 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 -0.097 58.114 58.200 0.018 0.000 1.074 334 S CB 0.654 63.873 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.904 123.428 120.500 0.039 0.000 2.081 335 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 335 R C 2.144 178.504 176.300 0.100 0.000 1.131 335 R CA 1.557 57.695 56.100 0.063 0.000 0.960 335 R CB -0.508 29.813 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.167 124.032 122.820 0.075 0.000 1.872 336 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 336 A C 2.011 179.641 177.584 0.077 0.000 1.187 336 A CA 1.327 53.408 52.037 0.072 0.000 0.614 336 A CB -0.338 18.691 19.000 0.048 0.000 0.826 336 A HN 0.317 nan 8.150 nan 0.000 0.442 337 K N -1.897 118.548 120.400 0.075 0.000 2.044 337 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 337 K C 1.799 178.449 176.600 0.082 0.000 1.049 337 K CA 1.883 58.209 56.287 0.066 0.000 0.927 337 K CB -0.269 32.275 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.666 122.934 121.300 -0.053 0.000 2.476 338 W HA -0.001 4.659 4.660 -0.000 0.000 0.281 338 W C 1.832 178.319 176.519 -0.053 0.000 1.230 338 W CA 0.786 58.081 57.345 -0.083 0.000 1.287 338 W CB -0.133 29.253 29.460 -0.124 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.226 119.023 118.700 0.161 0.000 2.309 339 N HA -0.210 4.530 4.740 -0.000 0.000 0.182 339 N C 1.631 177.181 175.510 0.067 0.000 1.018 339 N CA 1.002 54.170 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 0.288 nan 8.380 nan 0.000 0.434 340 N N 0.603 119.287 118.700 -0.027 0.000 2.106 340 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 340 N C 1.655 177.013 175.510 -0.254 0.000 1.029 340 N CA 1.906 54.901 53.050 -0.092 0.000 0.848 340 N CB -0.175 38.280 38.487 -0.054 0.000 1.007 340 N HN 0.314 nan 8.380 nan 0.000 0.423 341 T N -0.492 113.848 114.554 -0.356 0.000 2.881 341 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 341 T C 2.259 176.593 174.700 -0.610 0.000 1.068 341 T CA 0.652 62.471 62.100 -0.469 0.000 1.131 341 T CB -0.398 68.119 68.868 -0.585 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.189 121.972 121.223 -0.734 0.000 2.027 342 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 342 L C 2.914 179.211 176.870 -0.955 0.000 1.074 342 L CA 1.928 56.273 54.840 -0.824 0.000 0.745 342 L CB -0.425 41.284 42.059 -0.583 0.000 0.898 342 L HN 0.442 nan 8.230 nan 0.000 0.433 343 K N -0.494 119.228 120.400 -1.130 0.000 2.288 343 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 343 K C 1.842 178.137 176.600 -0.510 0.000 1.048 343 K CA 1.023 56.704 56.287 -1.010 0.000 0.956 343 K CB -0.153 32.011 32.500 -0.560 0.000 0.746 343 K HN 0.364 nan 8.250 nan 0.000 0.461 344 Q N 0.958 120.511 119.800 -0.412 0.000 2.020 344 Q HA -0.001 4.339 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 1.507 57.134 55.803 -0.294 0.000 0.829 344 Q CB -0.160 28.432 28.738 -0.242 0.000 0.894 344 Q HN 0.356 nan 8.270 nan 0.000 0.433 345 I N 0.873 121.266 120.570 -0.296 0.000 2.361 345 I HA -0.250 3.920 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 0.861 62.046 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 2.117 179.532 177.584 -0.282 0.000 1.163 346 A CA 1.241 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 -0.030 115.480 115.700 -0.317 0.000 2.942 347 S HA 0.114 4.584 4.470 -0.000 0.000 0.244 347 S C 0.771 174.999 174.600 -0.620 0.000 1.011 347 S CA 0.871 58.851 58.200 -0.367 0.000 1.102 347 S CB -0.459 62.537 63.200 -0.341 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.885 119.244 120.400 -0.451 0.000 2.430 348 K HA 0.132 4.452 4.320 -0.000 0.000 0.158 348 K C -0.323 176.161 176.600 -0.195 0.000 1.655 348 K CA -0.287 55.727 56.287 -0.454 0.000 1.051 348 K CB -0.706 31.416 32.500 -0.629 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.310 123.446 121.223 -0.145 0.000 2.499 349 L HA 0.143 4.483 4.340 -0.000 0.000 0.281 349 L C 1.941 178.790 176.870 -0.035 0.000 1.234 349 L CA -0.197 54.604 54.840 -0.065 0.000 0.839 349 L CB 0.256 42.262 42.059 -0.088 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.471 121.993 120.500 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 -0.006 0.000 0.775 350 R CA 2.774 58.917 56.100 0.072 0.000 0.624 350 R CB -0.923 29.435 30.300 0.097 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.061 120.252 120.200 -0.015 0.000 2.253 351 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 351 E C -0.276 176.295 176.600 -0.048 0.000 1.014 351 E CA 1.457 57.847 56.400 -0.016 0.000 0.823 351 E CB 0.087 29.784 29.700 -0.005 0.000 0.736 351 E HN 0.360 nan 8.360 nan 0.000 0.478 352 Q N -2.141 117.604 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 -0.000 0.000 0.282 352 Q C -0.591 175.430 176.000 0.034 0.000 1.163 352 Q CA 0.818 56.528 55.803 -0.156 0.000 0.581 352 Q CB -2.157 26.442 28.738 -0.232 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.417 118.451 119.950 -0.137 0.000 3.084 353 F HA -0.246 4.281 4.527 -0.000 0.000 0.286 353 F C 0.979 176.739 175.800 -0.068 0.000 0.855 353 F CA 1.515 59.460 58.000 -0.091 0.000 1.091 353 F CB -0.882 38.064 39.000 -0.090 0.000 1.177 353 F HN 0.559 nan 8.300 nan 0.000 0.542 354 G N 1.692 110.560 108.800 0.113 0.000 2.257 354 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.235 354 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.235 354 G C 1.013 175.978 174.900 0.108 0.000 1.225 354 G CA 0.189 45.336 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.109 119.862 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 355 N C 0.590 176.145 175.510 0.074 0.000 1.017 355 N CA 1.176 54.277 53.050 0.084 0.000 0.859 355 N CB 0.013 38.530 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.921 117.816 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 356 N C -2.024 173.530 175.510 0.073 0.000 1.101 356 N CA -0.287 52.805 53.050 0.069 0.000 0.958 356 N CB 1.111 39.642 38.487 0.074 0.000 1.570 356 N HN 0.235 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 0.346 4.666 4.320 -0.000 0.000 0.300 357 K C -1.539 175.153 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.098 32.437 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.460 116.086 114.554 0.121 0.000 2.761 358 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 358 T C -0.289 174.322 174.700 -0.147 0.000 0.934 358 T CA -0.305 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 4.229 124.669 120.570 -0.217 0.000 2.339 359 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 359 I C -0.165 175.786 176.117 -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 -0.287 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.192 126.593 120.570 -0.282 0.000 2.433 360 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 360 I C -1.057 174.958 176.117 -0.169 0.000 1.001 360 I CA -0.621 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.396 39.342 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.726 125.795 119.950 0.198 0.000 2.361 361 F HA 0.511 5.038 4.527 -0.000 0.000 0.364 361 F C 0.370 176.298 175.800 0.213 0.000 1.117 361 F CA -0.607 57.544 58.000 0.251 0.000 1.071 361 F CB 0.999 40.227 39.000 0.379 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.273 121.890 120.400 0.362 0.000 2.312 362 K HA 0.495 4.815 4.320 -0.000 0.000 0.236 362 K C -0.406 176.355 176.600 0.269 0.000 1.079 362 K CA -1.066 55.371 56.287 0.249 0.000 0.900 362 K CB 1.905 34.493 32.500 0.146 0.000 1.297 362 K HN 0.445 nan 8.250 nan 0.000 0.498 363 Q N 0.233 120.149 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 -0.000 0.000 0.262 363 Q C -0.632 175.413 176.000 0.076 0.000 1.050 363 Q CA -0.431 55.466 55.803 0.157 0.000 0.903 363 Q CB 2.005 30.857 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.205 115.519 115.700 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 58.779 58.200 0.028 0.000 0.972 365 S CB -0.305 62.908 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 -0.480 174.434 174.900 0.023 0.000 1.298 366 G CA -0.052 45.063 45.100 0.025 0.000 0.868 366 G HN 1.003 nan 8.290 nan 0.000 0.540 367 G N -0.886 107.927 108.800 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 -0.688 174.230 174.900 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 1.060 121.478 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 -0.000 0.000 0.230 368 D C -0.968 175.381 176.300 0.082 0.000 1.181 368 D CA 0.179 54.206 54.000 0.045 0.000 0.875 368 D CB 0.636 41.463 40.800 0.045 0.000 1.213 368 D HN 0.141 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 1.162 64.385 63.100 0.206 0.000 0.848 369 P CB 0.230 31.990 31.700 0.101 0.000 0.787 370 E N -1.068 119.319 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 370 E C 1.752 178.386 176.600 0.057 0.000 0.990 370 E CA 0.879 57.346 56.400 0.112 0.000 0.821 370 E CB -0.730 29.020 29.700 0.082 0.000 0.750 370 E HN 0.215 nan 8.360 nan 0.000 0.477 371 I N -0.411 120.205 120.570 0.076 0.000 2.494 371 I HA -0.080 4.090 4.170 -0.000 0.000 0.250 371 I C 1.901 178.050 176.117 0.054 0.000 1.112 371 I CA 0.590 61.920 61.300 0.051 0.000 1.438 371 I CB -0.652 37.370 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.716 120.675 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 -0.000 0.000 0.260 372 V C 1.047 177.205 176.094 0.108 0.000 1.100 372 V CA 1.329 63.675 62.300 0.078 0.000 1.122 372 V CB -1.106 30.764 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.387 111.247 114.554 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 70.631 68.868 0.206 0.000 1.136 373 T HN 0.207 nan 8.240 nan 0.000 0.498 374 H N 1.632 120.787 119.070 0.143 0.000 3.356 374 H HA 0.449 5.005 4.556 -0.000 0.000 0.260 374 H C -0.260 175.209 175.328 0.236 0.000 1.570 374 H CA -0.164 55.994 56.048 0.182 0.000 1.547 374 H CB -0.925 28.958 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.223 120.816 115.700 -0.179 0.000 2.562 375 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 375 S C -0.759 173.691 174.600 -0.251 0.000 1.281 375 S CA -0.330 57.590 58.200 -0.466 0.000 1.045 375 S CB 0.331 63.104 63.200 -0.713 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.677 119.058 119.950 -0.358 0.000 2.773 376 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 376 F C -1.100 174.578 175.800 -0.204 0.000 1.160 376 F CA -1.213 56.630 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 0.411 nan 8.300 nan 0.000 0.457 377 N N 1.485 120.140 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 -0.000 0.000 0.236 377 N C -1.621 173.858 175.510 -0.050 0.000 0.999 377 N CA -0.096 52.773 53.050 -0.302 0.000 0.935 377 N CB 1.311 39.542 38.487 -0.426 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.052 122.293 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 -0.000 0.000 0.328 378 C C 1.542 176.528 174.990 -0.006 0.000 1.275 378 C CA 0.448 59.399 59.018 -0.111 0.000 1.704 378 C CB -1.044 26.322 27.740 -0.622 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.333 113.130 108.800 -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 1.272 176.200 174.900 0.048 0.000 1.018 379 G CA 1.279 46.396 45.100 0.028 0.000 0.855 379 G HN 2.704 nan 8.290 nan 0.000 0.507 380 G N -1.710 107.107 108.800 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 0.342 175.199 174.900 -0.071 0.000 1.053 380 G CA 0.784 45.892 45.100 0.014 0.000 0.625 380 G HN 0.942 nan 8.290 nan 0.000 0.511 381 E N 0.082 120.287 120.200 0.009 0.000 2.349 381 E HA 0.566 4.916 4.350 -0.000 0.000 0.262 381 E C -0.618 175.954 176.600 -0.047 0.000 1.088 381 E CA -0.483 55.951 56.400 0.057 0.000 0.899 381 E CB 0.495 30.287 29.700 0.154 0.000 1.044 381 E HN 0.211 nan 8.360 nan 0.000 0.420 382 F N 1.488 121.480 119.950 0.069 0.000 2.361 382 F HA 0.256 4.783 4.527 -0.000 0.000 0.364 382 F C -0.030 175.758 175.800 -0.019 0.000 1.120 382 F CA -0.506 57.513 58.000 0.031 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 2.810 122.481 119.950 -0.464 0.000 2.399 383 F HA 0.380 4.907 4.527 -0.000 0.000 0.334 383 F C -0.601 174.873 175.800 -0.543 0.000 1.097 383 F CA -1.099 56.566 58.000 -0.557 0.000 1.076 383 F CB 0.829 39.120 39.000 -1.181 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.738 121.977 120.300 -0.102 0.000 2.646 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 384 Y C -0.402 175.537 175.900 0.065 0.000 1.004 384 Y CA -0.949 57.139 58.100 -0.020 0.000 1.301 384 Y CB 1.177 39.622 38.460 -0.026 0.000 1.093 384 Y HN 0.451 nan 8.280 nan 0.000 0.530 385 C N 3.598 123.033 119.300 0.225 0.000 2.394 385 C HA 0.223 4.683 4.460 -0.000 0.000 0.362 385 C C 0.649 175.783 174.990 0.240 0.000 1.268 385 C CA -0.791 58.400 59.018 0.288 0.000 1.828 385 C CB -0.929 27.078 27.740 0.445 0.000 2.442 385 C HN 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.240 121.051 118.700 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 53.421 53.050 0.149 0.000 0.943 386 N CB 0.794 39.349 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.195 116.991 115.700 0.160 0.000 2.575 387 S HA 0.053 4.523 4.470 -0.000 0.000 0.237 387 S C 1.122 175.814 174.600 0.154 0.000 0.975 387 S CA -0.406 57.879 58.200 0.141 0.000 0.960 387 S CB -0.266 63.092 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.938 117.573 114.554 0.135 0.000 2.760 388 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 388 T C 1.619 176.370 174.700 0.086 0.000 1.047 388 T CA 1.841 64.022 62.100 0.136 0.000 1.139 388 T CB -0.360 68.567 68.868 0.097 0.000 0.855 388 T HN 0.610 nan 8.240 nan 0.000 0.471 389 Q N -0.164 119.641 119.800 0.008 0.000 2.436 389 Q HA 0.169 4.509 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 0.560 56.334 55.803 -0.048 0.000 0.910 389 Q CB -0.100 28.600 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.324 119.695 121.223 -0.340 0.000 2.357 390 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 390 L C 0.090 176.587 176.870 -0.621 0.000 1.075 390 L CA 0.236 54.586 54.840 -0.817 0.000 0.830 390 L CB 0.426 41.501 42.059 -1.640 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.199 120.217 119.950 0.112 0.000 2.389 391 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 391 F C -0.135 175.788 175.800 0.204 0.000 1.204 391 F CA -0.657 57.458 58.000 0.191 0.000 1.209 391 F CB 0.189 39.286 39.000 0.160 0.000 1.460 391 F HN -0.103 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 -1.344 174.269 175.510 0.170 0.000 1.428 392 N CA -0.020 53.162 53.050 0.220 0.000 0.748 392 N CB 0.711 39.282 38.487 0.140 0.000 1.484 392 N HN 0.317 nan 8.380 nan 0.000 0.578 393 S N -0.258 115.569 115.700 0.211 0.000 2.636 393 S HA 0.703 5.173 4.470 -0.000 0.000 0.268 393 S C -1.243 173.322 174.600 -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 0.060 0.000 1.130 393 S HN 0.090 nan 8.310 nan 0.000 0.471 394 T N 1.025 115.333 114.554 -0.409 0.000 2.912 394 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 394 T C -1.623 172.628 174.700 -0.748 0.000 1.052 394 T CA -0.441 61.403 62.100 -0.427 0.000 0.996 394 T CB 0.806 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 0.704 121.750 121.300 -0.423 0.000 3.018 395 W HA 0.804 5.464 4.660 -0.000 0.000 0.382 395 W C -1.377 174.710 176.519 -0.720 0.000 1.161 395 W CA -0.950 56.172 57.345 -0.372 0.000 1.144 395 W CB 0.804 30.171 29.460 -0.156 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.086 119.950 0.227 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