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 3c22_1_D DATA FIRST_RESID 195 DATA SEQUENCE VSQGWKYFKG NFYYFSLIPK TWYSAEQFcV SRNSHLTSVT SESEQEFLYK DATA SEQUENCE TAGGLIYWIG LTKAGMEGDW SWVDDTPFNK VQSARFWIPG EPNNAGNNEH DATA SEQUENCE cGNIKAPSLQ AWNDAPcDKT FLFIcKRPYV PSEP 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.161 176.094 0.111 0.000 1.182 195 V CA 0.000 62.303 62.300 0.005 0.000 1.235 195 V CB 0.000 31.823 31.823 0.000 0.000 1.184 196 S N 3.031 118.852 115.700 0.202 0.000 2.702 196 S HA 0.063 4.532 4.470 -0.000 0.000 0.314 196 S C 0.339 175.153 174.600 0.357 0.000 1.244 196 S CA 0.343 58.717 58.200 0.290 0.000 1.058 196 S CB 0.123 63.545 63.200 0.369 0.000 0.783 196 S HN 0.526 nan 8.310 nan 0.000 0.503 197 Q N 2.537 122.480 119.800 0.238 0.000 2.700 197 Q HA 0.240 4.580 4.340 -0.000 0.000 0.232 197 Q C 1.598 177.737 176.000 0.231 0.000 1.110 197 Q CA 1.179 57.109 55.803 0.213 0.000 1.026 197 Q CB 0.058 28.873 28.738 0.128 0.000 1.311 197 Q HN 1.257 nan 8.270 nan 0.000 0.583 198 G N -0.502 108.394 108.800 0.159 0.000 2.194 198 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 198 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 198 G C -0.661 174.274 174.900 0.059 0.000 0.987 198 G CA -0.143 44.965 45.100 0.014 0.000 0.635 198 G HN 0.476 nan 8.290 nan 0.000 0.520 199 W N 2.437 123.928 121.300 0.319 0.000 2.358 199 W HA 0.645 5.305 4.660 -0.000 0.000 0.307 199 W C 0.658 177.484 176.519 0.512 0.000 1.203 199 W CA -0.582 57.013 57.345 0.416 0.000 1.279 199 W CB 0.781 30.374 29.460 0.222 0.000 1.264 199 W HN -0.037 nan 8.180 nan 0.000 0.474 200 K N 3.394 124.269 120.400 0.792 0.000 2.159 200 K HA 0.299 4.618 4.320 -0.000 0.000 0.266 200 K C -1.142 175.909 176.600 0.752 0.000 0.975 200 K CA -1.134 55.574 56.287 0.702 0.000 0.865 200 K CB 1.775 34.627 32.500 0.586 0.000 1.087 200 K HN 0.408 nan 8.250 nan 0.000 0.446 201 Y N 2.806 123.282 120.300 0.294 0.000 2.320 201 Y HA 0.397 4.946 4.550 -0.000 0.000 0.334 201 Y C -1.222 174.610 175.900 -0.114 0.000 1.055 201 Y CA -0.718 57.261 58.100 -0.203 0.000 1.143 201 Y CB 0.670 38.820 38.460 -0.516 0.000 1.193 201 Y HN 0.576 nan 8.280 nan 0.000 0.477 202 F N 6.495 125.824 119.950 -1.036 0.000 2.689 202 F HA 0.328 4.855 4.527 -0.000 0.000 0.332 202 F C -0.647 174.635 175.800 -0.864 0.000 1.209 202 F CA -1.225 56.175 58.000 -1.000 0.000 1.028 202 F CB 0.998 39.099 39.000 -1.497 0.000 1.291 202 F HN 0.632 nan 8.300 nan 0.000 0.500 203 K N 4.973 124.569 120.400 -1.340 0.000 3.278 203 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 203 K C 0.817 177.102 176.600 -0.526 0.000 0.955 203 K CA 1.029 56.768 56.287 -0.913 0.000 0.723 203 K CB -1.614 30.214 32.500 -1.120 0.000 1.382 203 K HN 1.513 nan 8.250 nan 0.000 0.461 204 G N -0.637 107.848 108.800 -0.524 0.000 2.176 204 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 204 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 204 G C -0.173 174.676 174.900 -0.085 0.000 0.979 204 G CA 0.283 45.319 45.100 -0.106 0.000 0.641 204 G HN 0.467 nan 8.290 nan 0.000 0.530 205 N N -0.863 117.645 118.700 -0.320 0.000 2.321 205 N HA 0.683 5.423 4.740 -0.000 0.000 0.290 205 N C -1.268 174.078 175.510 -0.274 0.000 1.212 205 N CA -0.486 52.441 53.050 -0.205 0.000 0.767 205 N CB 1.465 39.769 38.487 -0.304 0.000 1.494 205 N HN 0.006 nan 8.380 nan 0.000 0.479 206 F N 0.979 120.948 119.950 0.032 0.000 2.450 206 F HA 0.449 4.975 4.527 -0.000 0.000 0.332 206 F C -0.403 175.594 175.800 0.328 0.000 1.093 206 F CA -0.475 57.717 58.000 0.320 0.000 1.003 206 F CB 0.996 40.198 39.000 0.336 0.000 1.151 206 F HN 0.304 nan 8.300 nan 0.000 0.474 207 Y N 1.727 122.526 120.300 0.831 0.000 2.376 207 Y HA 0.343 4.892 4.550 -0.000 0.000 0.340 207 Y C -1.110 175.060 175.900 0.449 0.000 0.965 207 Y CA -1.299 57.167 58.100 0.609 0.000 1.078 207 Y CB 1.390 40.192 38.460 0.571 0.000 1.193 207 Y HN 0.470 nan 8.280 nan 0.000 0.452 208 Y N 4.005 124.275 120.300 -0.050 0.000 2.356 208 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 208 Y C -1.609 174.094 175.900 -0.328 0.000 0.958 208 Y CA -1.393 56.404 58.100 -0.504 0.000 1.196 208 Y CB 0.378 38.031 38.460 -1.346 0.000 1.137 208 Y HN 0.491 nan 8.280 nan 0.000 0.485 209 F N 4.760 124.338 119.950 -0.619 0.000 2.390 209 F HA 0.274 4.801 4.527 -0.000 0.000 0.361 209 F C 0.788 176.155 175.800 -0.722 0.000 1.124 209 F CA -0.643 57.015 58.000 -0.571 0.000 1.149 209 F CB 0.709 39.363 39.000 -0.578 0.000 1.160 209 F HN 0.508 nan 8.300 nan 0.000 0.501 210 S N 3.705 119.058 115.700 -0.579 0.000 2.589 210 S HA 0.310 4.780 4.470 -0.000 0.000 0.265 210 S C 0.837 175.190 174.600 -0.411 0.000 1.342 210 S CA -0.614 57.115 58.200 -0.786 0.000 1.005 210 S CB 0.833 63.080 63.200 -1.589 0.000 0.909 210 S HN 0.659 nan 8.310 nan 0.000 0.555 211 L N 0.492 121.515 121.223 -0.333 0.000 2.408 211 L HA 0.377 4.716 4.340 -0.000 0.000 0.215 211 L C 0.661 177.446 176.870 -0.142 0.000 1.081 211 L CA 0.125 54.855 54.840 -0.183 0.000 0.840 211 L CB -0.357 41.630 42.059 -0.119 0.000 1.002 211 L HN 0.728 nan 8.230 nan 0.000 0.468 212 I N -1.857 118.621 120.570 -0.152 0.000 2.493 212 I HA 0.524 4.693 4.170 -0.000 0.000 0.298 212 I C -2.688 173.435 176.117 0.010 0.000 0.998 212 I CA -2.411 58.855 61.300 -0.057 0.000 1.137 212 I CB 1.965 39.962 38.000 -0.006 0.000 1.310 212 I HN -0.259 nan 8.210 nan 0.000 0.445 213 P HA 0.415 nan 4.420 nan 0.000 0.282 213 P C -1.380 176.052 177.300 0.220 0.000 1.249 213 P CA -0.390 62.798 63.100 0.147 0.000 0.806 213 P CB 1.573 33.293 31.700 0.034 0.000 0.984 214 K N -0.111 120.497 120.400 0.347 0.000 2.509 214 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 214 K C 0.082 176.909 176.600 0.379 0.000 0.987 214 K CA -0.697 55.740 56.287 0.251 0.000 0.868 214 K CB 1.586 34.138 32.500 0.088 0.000 1.421 214 K HN 0.453 nan 8.250 nan 0.000 0.444 215 T N -2.330 112.380 114.554 0.260 0.000 2.734 215 T HA -0.031 4.319 4.350 -0.000 0.000 0.314 215 T C 0.956 175.718 174.700 0.103 0.000 1.057 215 T CA -0.206 62.088 62.100 0.324 0.000 1.047 215 T CB 0.419 69.407 68.868 0.200 0.000 0.991 215 T HN 0.783 nan 8.240 nan 0.000 0.540 216 W N 0.533 121.565 121.300 -0.446 0.000 2.335 216 W HA -0.184 4.476 4.660 -0.001 0.000 0.311 216 W C 2.167 178.454 176.519 -0.388 0.000 1.213 216 W CA 1.316 58.074 57.345 -0.978 0.000 1.274 216 W CB -0.529 28.176 29.460 -1.259 0.000 1.148 216 W HN 0.832 nan 8.180 nan 0.000 0.498 217 Y N 0.682 120.992 120.300 0.016 0.000 2.263 217 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 217 Y C 2.614 178.409 175.900 -0.174 0.000 1.130 217 Y CA 2.245 60.321 58.100 -0.041 0.000 1.179 217 Y CB -0.756 37.788 38.460 0.141 0.000 0.998 217 Y HN -0.167 nan 8.280 nan 0.000 0.532 218 S N -0.007 115.590 115.700 -0.171 0.000 2.402 218 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 218 S C 2.244 176.602 174.600 -0.403 0.000 1.021 218 S CA 0.816 58.882 58.200 -0.224 0.000 0.974 218 S CB -0.611 62.563 63.200 -0.043 0.000 0.800 218 S HN 0.605 nan 8.310 nan 0.000 0.484 219 A N 1.657 124.141 122.820 -0.561 0.000 1.877 219 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 219 A C 2.031 179.105 177.584 -0.851 0.000 1.186 219 A CA 1.937 53.326 52.037 -1.080 0.000 0.620 219 A CB -0.715 17.696 19.000 -0.982 0.000 0.822 219 A HN 0.459 nan 8.150 nan 0.000 0.443 220 E N 0.140 119.853 120.200 -0.813 0.000 2.085 220 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 220 E C 2.101 178.395 176.600 -0.509 0.000 0.994 220 E CA 1.986 57.982 56.400 -0.673 0.000 0.801 220 E CB -0.399 28.798 29.700 -0.838 0.000 0.743 220 E HN 0.696 nan 8.360 nan 0.000 0.453 221 Q N -1.144 118.285 119.800 -0.618 0.000 2.124 221 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 221 Q C 2.052 177.908 176.000 -0.239 0.000 0.977 221 Q CA 1.353 56.898 55.803 -0.429 0.000 0.850 221 Q CB -0.264 28.212 28.738 -0.436 0.000 0.901 221 Q HN 0.396 nan 8.270 nan 0.000 0.429 222 F N 0.430 120.169 119.950 -0.351 0.000 2.102 222 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 222 F C 2.256 177.965 175.800 -0.152 0.000 1.105 222 F CA 1.343 59.215 58.000 -0.214 0.000 1.239 222 F CB -0.296 38.588 39.000 -0.193 0.000 0.991 222 F HN 0.084 nan 8.300 nan 0.000 0.474 223 c N -0.326 118.306 118.600 0.053 0.000 2.413 223 c HA -0.178 4.392 4.570 -0.000 0.000 0.276 223 c C 2.801 176.809 174.090 -0.137 0.000 1.236 223 c CA 1.066 57.423 56.329 0.047 0.000 1.735 223 c CB -1.321 41.224 42.510 0.059 0.000 2.031 223 c HN 0.429 nan 8.230 nan 0.000 0.474 224 V N 2.057 121.841 119.914 -0.217 0.000 2.392 224 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 224 V C 2.639 178.596 176.094 -0.229 0.000 1.059 224 V CA 2.524 64.673 62.300 -0.251 0.000 1.051 224 V CB -0.990 30.708 31.823 -0.208 0.000 0.658 224 V HN 0.790 nan 8.190 nan 0.000 0.455 225 S N 0.229 115.772 115.700 -0.263 0.000 2.447 225 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 225 S C 1.590 176.011 174.600 -0.298 0.000 1.006 225 S CA 0.706 58.739 58.200 -0.278 0.000 0.957 225 S CB -0.223 62.779 63.200 -0.330 0.000 0.773 225 S HN 0.497 nan 8.310 nan 0.000 0.507 226 R N 1.408 121.724 120.500 -0.307 0.000 2.586 226 R HA 0.335 4.674 4.340 -0.000 0.000 0.306 226 R C -0.208 176.000 176.300 -0.154 0.000 1.079 226 R CA -0.229 55.756 56.100 -0.192 0.000 1.083 226 R CB -1.522 28.735 30.300 -0.071 0.000 1.306 226 R HN 0.362 nan 8.270 nan 0.000 0.567 227 N N 0.784 119.373 118.700 -0.186 0.000 2.738 227 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 227 N C -0.947 174.444 175.510 -0.199 0.000 1.047 227 N CA 1.141 54.074 53.050 -0.195 0.000 0.707 227 N CB -0.818 37.557 38.487 -0.187 0.000 0.937 227 N HN 0.561 nan 8.380 nan 0.000 0.545 228 S N -2.061 113.515 115.700 -0.208 0.000 2.752 228 S HA 0.707 5.177 4.470 -0.000 0.000 0.284 228 S C -1.047 173.361 174.600 -0.320 0.000 1.189 228 S CA -0.948 57.170 58.200 -0.136 0.000 0.835 228 S CB 2.762 66.053 63.200 0.151 0.000 1.192 228 S HN 0.173 nan 8.310 nan 0.000 0.506 229 H N -0.487 118.618 119.070 0.059 0.000 2.928 229 H HA 0.481 5.037 4.556 -0.000 0.000 0.371 229 H C -0.693 174.663 175.328 0.047 0.000 1.186 229 H CA -0.718 55.344 56.048 0.024 0.000 1.134 229 H CB 1.344 31.127 29.762 0.034 0.000 1.824 229 H HN 0.571 nan 8.280 nan 0.000 0.554 230 L N 1.406 122.704 121.223 0.126 0.000 2.559 230 L HA -0.059 4.280 4.340 -0.000 0.000 0.282 230 L C 1.271 178.239 176.870 0.164 0.000 1.232 230 L CA 0.643 55.542 54.840 0.098 0.000 0.885 230 L CB 0.130 42.150 42.059 -0.064 0.000 1.131 230 L HN 0.510 nan 8.230 nan 0.000 0.498 231 T N 2.432 117.075 114.554 0.149 0.000 2.930 231 T HA 0.153 4.503 4.350 -0.000 0.000 0.306 231 T C 0.441 175.137 174.700 -0.006 0.000 1.045 231 T CA -0.618 61.541 62.100 0.098 0.000 1.134 231 T CB 0.394 69.358 68.868 0.160 0.000 0.961 231 T HN 0.759 nan 8.240 nan 0.000 0.545 232 S N 3.035 118.585 115.700 -0.249 0.000 2.669 232 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 232 S C -0.596 173.564 174.600 -0.734 0.000 1.225 232 S CA -0.837 56.766 58.200 -0.994 0.000 0.991 232 S CB 1.317 63.860 63.200 -1.094 0.000 0.987 232 S HN 0.573 nan 8.310 nan 0.000 0.552 233 V N 1.381 120.696 119.914 -0.998 0.000 2.524 233 V HA 0.533 4.653 4.120 -0.000 0.000 0.297 233 V C 0.235 176.285 176.094 -0.073 0.000 1.035 233 V CA -0.236 61.912 62.300 -0.253 0.000 0.867 233 V CB 1.331 33.206 31.823 0.086 0.000 1.004 233 V HN 1.192 nan 8.190 nan 0.000 0.426 234 T N -1.034 113.511 114.554 -0.016 0.000 3.399 234 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 234 T C 0.074 174.878 174.700 0.172 0.000 0.983 234 T CA 0.249 62.416 62.100 0.112 0.000 0.967 234 T CB 0.169 69.049 68.868 0.020 0.000 1.186 234 T HN 0.944 nan 8.240 nan 0.000 0.504 235 S N -0.752 115.057 115.700 0.182 0.000 2.567 235 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 235 S C 0.471 175.214 174.600 0.238 0.000 1.152 235 S CA -0.595 57.742 58.200 0.229 0.000 0.835 235 S CB 1.797 65.090 63.200 0.156 0.000 1.115 235 S HN 0.121 nan 8.310 nan 0.000 0.459 236 E N 1.313 121.701 120.200 0.314 0.000 2.051 236 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 236 E C 1.516 178.196 176.600 0.133 0.000 0.991 236 E CA 1.878 58.452 56.400 0.290 0.000 0.799 236 E CB -0.330 29.513 29.700 0.238 0.000 0.748 236 E HN 0.669 nan 8.360 nan 0.000 0.449 237 S N 0.583 116.368 115.700 0.141 0.000 2.370 237 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 237 S C 1.860 176.497 174.600 0.061 0.000 1.033 237 S CA 1.491 59.787 58.200 0.159 0.000 1.011 237 S CB -0.286 63.079 63.200 0.275 0.000 0.852 237 S HN 0.374 nan 8.310 nan 0.000 0.457 238 E N 0.822 121.061 120.200 0.066 0.000 2.072 238 E HA -0.215 4.134 4.350 -0.000 0.000 0.190 238 E C 2.220 178.684 176.600 -0.226 0.000 0.982 238 E CA 0.971 57.295 56.400 -0.127 0.000 0.803 238 E CB -0.113 29.630 29.700 0.071 0.000 0.755 238 E HN 0.411 nan 8.360 nan 0.000 0.453 239 Q N 0.999 120.666 119.800 -0.222 0.000 2.096 239 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 239 Q C 1.716 177.642 176.000 -0.124 0.000 0.982 239 Q CA 2.076 57.727 55.803 -0.254 0.000 0.850 239 Q CB 0.027 28.410 28.738 -0.590 0.000 0.901 239 Q HN 0.347 nan 8.270 nan 0.000 0.422 240 E N -0.684 119.425 120.200 -0.151 0.000 2.031 240 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 240 E C 1.784 178.041 176.600 -0.571 0.000 0.994 240 E CA 1.188 57.371 56.400 -0.361 0.000 0.800 240 E CB -0.387 29.208 29.700 -0.176 0.000 0.752 240 E HN 0.481 nan 8.360 nan 0.000 0.447 241 F N 1.707 121.275 119.950 -0.637 0.000 2.120 241 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 241 F C 1.975 177.438 175.800 -0.562 0.000 1.095 241 F CA 1.353 58.906 58.000 -0.745 0.000 1.249 241 F CB -0.068 38.100 39.000 -1.387 0.000 0.995 241 F HN -0.087 nan 8.300 nan 0.000 0.480 242 L N -0.429 120.450 121.223 -0.573 0.000 2.027 242 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 242 L C 2.580 179.309 176.870 -0.235 0.000 1.074 242 L CA 1.861 56.465 54.840 -0.394 0.000 0.745 242 L CB -1.273 40.681 42.059 -0.175 0.000 0.898 242 L HN 0.454 nan 8.230 nan 0.000 0.433 243 Y N -0.104 120.082 120.300 -0.190 0.000 2.314 243 Y HA -0.091 4.459 4.550 -0.000 0.000 0.293 243 Y C 2.350 178.152 175.900 -0.163 0.000 1.129 243 Y CA 0.798 58.829 58.100 -0.116 0.000 1.201 243 Y CB -0.379 38.040 38.460 -0.069 0.000 0.999 243 Y HN -0.071 nan 8.280 nan 0.000 0.541 244 K N 0.357 120.361 120.400 -0.659 0.000 2.057 244 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 244 K C 1.997 178.348 176.600 -0.414 0.000 1.050 244 K CA 1.912 57.909 56.287 -0.484 0.000 0.935 244 K CB -0.344 31.816 32.500 -0.568 0.000 0.715 244 K HN 0.336 nan 8.250 nan 0.000 0.439 245 T N 1.191 115.361 114.554 -0.640 0.000 2.867 245 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 245 T C 1.990 176.284 174.700 -0.677 0.000 1.057 245 T CA 1.142 62.730 62.100 -0.853 0.000 1.136 245 T CB -0.174 67.754 68.868 -1.567 0.000 0.874 245 T HN 0.297 nan 8.240 nan 0.000 0.466 246 A N 1.000 123.602 122.820 -0.362 0.000 1.940 246 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 246 A C 2.160 179.783 177.584 0.065 0.000 1.176 246 A CA 1.469 53.493 52.037 -0.021 0.000 0.631 246 A CB -1.308 17.802 19.000 0.184 0.000 0.814 246 A HN 0.858 nan 8.150 nan 0.000 0.446 247 G N -2.308 106.477 108.800 -0.026 0.000 2.283 247 G HA2 0.126 4.086 3.960 -0.000 0.000 0.280 247 G HA3 0.126 4.086 3.960 -0.000 0.000 0.280 247 G C 1.519 176.441 174.900 0.035 0.000 1.029 247 G CA 1.043 46.135 45.100 -0.013 0.000 0.840 247 G HN 2.145 nan 8.290 nan 0.000 0.505 248 G N -2.070 106.774 108.800 0.072 0.000 2.199 248 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.254 248 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.254 248 G C 0.510 175.432 174.900 0.037 0.000 0.982 248 G CA 0.547 45.676 45.100 0.049 0.000 0.632 248 G HN 1.317 nan 8.290 nan 0.000 0.529 249 L N 0.979 122.241 121.223 0.065 0.000 2.395 249 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 249 L C 1.068 177.897 176.870 -0.068 0.000 1.133 249 L CA -0.842 53.972 54.840 -0.044 0.000 0.812 249 L CB 0.974 42.956 42.059 -0.129 0.000 1.125 249 L HN 0.063 nan 8.230 nan 0.000 0.452 250 I N 2.029 122.475 120.570 -0.206 0.000 2.371 250 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 250 I C -0.945 174.939 176.117 -0.388 0.000 1.028 250 I CA -0.163 60.993 61.300 -0.240 0.000 1.345 250 I CB 0.401 38.198 38.000 -0.338 0.000 1.407 250 I HN 0.366 nan 8.210 nan 0.000 0.501 251 Y N 3.926 124.130 120.300 -0.160 0.000 2.391 251 Y HA 0.298 4.847 4.550 -0.000 0.000 0.341 251 Y C -0.407 175.480 175.900 -0.022 0.000 0.965 251 Y CA -0.745 57.318 58.100 -0.061 0.000 1.067 251 Y CB 1.314 39.766 38.460 -0.014 0.000 1.199 251 Y HN 0.497 nan 8.280 nan 0.000 0.450 252 W N 5.695 127.137 121.300 0.237 0.000 2.223 252 W HA 0.364 5.024 4.660 -0.000 0.000 0.334 252 W C 0.291 176.935 176.519 0.209 0.000 1.334 252 W CA -0.247 57.248 57.345 0.250 0.000 1.246 252 W CB 0.411 30.064 29.460 0.321 0.000 1.184 252 W HN 0.390 nan 8.180 nan 0.000 0.563 253 I N -0.299 120.571 120.570 0.501 0.000 3.522 253 I HA 0.764 4.934 4.170 -0.000 0.000 0.292 253 I C 1.044 177.444 176.117 0.471 0.000 1.147 253 I CA -1.319 60.181 61.300 0.333 0.000 1.032 253 I CB 1.193 39.290 38.000 0.161 0.000 1.337 253 I HN 0.459 nan 8.210 nan 0.000 0.496 254 G N 1.581 110.666 108.800 0.474 0.000 3.379 254 G HA2 0.288 4.248 3.960 -0.000 0.000 0.253 254 G HA3 0.288 4.248 3.960 -0.000 0.000 0.253 254 G C -0.156 175.198 174.900 0.757 0.000 1.262 254 G CA -0.004 45.465 45.100 0.614 0.000 0.959 254 G HN 0.311 nan 8.290 nan 0.000 0.524 255 L N 1.267 122.791 121.223 0.501 0.000 2.281 255 L HA 0.697 5.037 4.340 -0.000 0.000 0.285 255 L C -0.036 176.929 176.870 0.159 0.000 1.074 255 L CA 0.055 54.926 54.840 0.052 0.000 0.817 255 L CB 1.556 43.405 42.059 -0.350 0.000 1.168 255 L HN -0.020 nan 8.230 nan 0.000 0.434 256 T N 3.998 118.583 114.554 0.052 0.000 2.889 256 T HA 0.408 4.758 4.350 -0.000 0.000 0.315 256 T C -0.841 173.617 174.700 -0.403 0.000 1.291 256 T CA -0.812 61.124 62.100 -0.273 0.000 1.028 256 T CB 1.015 69.407 68.868 -0.792 0.000 1.235 256 T HN 0.584 nan 8.240 nan 0.000 0.491 257 K N 1.643 121.610 120.400 -0.723 0.000 2.270 257 K HA 0.714 5.034 4.320 -0.000 0.000 0.276 257 K C -0.320 175.996 176.600 -0.474 0.000 1.023 257 K CA -0.456 55.364 56.287 -0.779 0.000 0.955 257 K CB 1.135 33.087 32.500 -0.914 0.000 0.975 257 K HN 0.684 nan 8.250 nan 0.000 0.471 258 A N 1.324 123.915 122.820 -0.382 0.000 2.602 258 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 258 A C -0.345 177.119 177.584 -0.201 0.000 1.114 258 A CA -0.170 51.720 52.037 -0.245 0.000 0.683 258 A CB 1.187 20.090 19.000 -0.161 0.000 1.281 258 A HN 0.831 nan 8.150 nan 0.000 0.416 259 G N -0.616 108.098 108.800 -0.143 0.000 2.804 259 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.230 259 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.230 259 G C 0.781 175.600 174.900 -0.135 0.000 1.386 259 G CA 0.408 45.440 45.100 -0.114 0.000 0.875 259 G HN 1.127 nan 8.290 nan 0.000 0.557 260 M N -0.613 118.924 119.600 -0.105 0.000 2.086 260 M HA -0.024 4.455 4.480 -0.000 0.000 0.261 260 M C 2.217 178.440 176.300 -0.128 0.000 1.067 260 M CA 2.161 57.397 55.300 -0.106 0.000 1.116 260 M CB -0.190 32.365 32.600 -0.075 0.000 1.348 260 M HN 0.708 nan 8.290 nan 0.000 0.407 261 E N -0.127 120.000 120.200 -0.123 0.000 2.494 261 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 261 E C 0.567 177.055 176.600 -0.187 0.000 1.074 261 E CA 0.196 56.521 56.400 -0.126 0.000 0.867 261 E CB 0.001 29.650 29.700 -0.085 0.000 0.924 261 E HN 0.631 nan 8.360 nan 0.000 0.502 262 G N 2.290 110.938 108.800 -0.253 0.000 2.249 262 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 262 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 262 G C -0.382 174.243 174.900 -0.458 0.000 1.036 262 G CA 0.433 45.301 45.100 -0.387 0.000 0.824 262 G HN 0.301 nan 8.290 nan 0.000 0.504 263 D N -0.634 119.566 120.400 -0.334 0.000 2.372 263 D HA 0.260 4.899 4.640 -0.000 0.000 0.243 263 D C 0.991 176.995 176.300 -0.493 0.000 1.121 263 D CA -0.033 53.784 54.000 -0.306 0.000 0.898 263 D CB 0.459 41.178 40.800 -0.136 0.000 1.202 263 D HN 0.340 nan 8.370 nan 0.000 0.428 264 W N 1.254 122.277 121.300 -0.461 0.000 2.170 264 W HA 0.147 4.807 4.660 -0.000 0.000 0.342 264 W C 1.083 176.978 176.519 -1.040 0.000 1.294 264 W CA 0.031 56.904 57.345 -0.788 0.000 1.246 264 W CB 0.400 29.297 29.460 -0.938 0.000 1.156 264 W HN 0.218 nan 8.180 nan 0.000 0.572 265 S N 1.329 116.703 115.700 -0.544 0.000 2.638 265 S HA 0.619 5.089 4.470 -0.000 0.000 0.274 265 S C -1.661 172.798 174.600 -0.236 0.000 1.157 265 S CA -1.343 56.671 58.200 -0.310 0.000 0.826 265 S CB 1.037 64.167 63.200 -0.116 0.000 1.139 265 S HN 0.459 nan 8.310 nan 0.000 0.474 266 W N 0.820 122.261 121.300 0.234 0.000 2.478 266 W HA 0.567 5.227 4.660 -0.001 0.000 0.318 266 W C 1.336 177.944 176.519 0.149 0.000 1.062 266 W CA -0.893 56.581 57.345 0.215 0.000 1.210 266 W CB 1.779 31.369 29.460 0.217 0.000 1.325 266 W HN 0.614 nan 8.180 nan 0.000 0.496 267 V N 3.098 123.284 119.914 0.455 0.000 2.594 267 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 267 V C 1.669 177.750 176.094 -0.022 0.000 1.069 267 V CA 2.624 65.090 62.300 0.278 0.000 1.082 267 V CB -0.371 31.693 31.823 0.403 0.000 0.680 267 V HN 0.715 nan 8.190 nan 0.000 0.469 268 D N -1.923 118.453 120.400 -0.040 0.000 2.336 268 D HA -0.035 4.604 4.640 -0.000 0.000 0.229 268 D C 0.773 177.015 176.300 -0.097 0.000 1.061 268 D CA 0.760 54.565 54.000 -0.326 0.000 0.875 268 D CB -0.229 40.497 40.800 -0.124 0.000 0.904 268 D HN 0.515 nan 8.370 nan 0.000 0.525 269 D N -1.324 119.113 120.400 0.061 0.000 2.911 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 269 D C -0.552 175.848 176.300 0.167 0.000 1.041 269 D CA 1.092 55.160 54.000 0.112 0.000 1.013 269 D CB -2.172 38.659 40.800 0.051 0.000 1.093 269 D HN 0.285 nan 8.370 nan 0.000 0.431 270 T N 2.434 117.105 114.554 0.195 0.000 2.866 270 T HA 0.217 4.567 4.350 -0.000 0.000 0.293 270 T C -2.223 172.710 174.700 0.387 0.000 1.005 270 T CA -0.377 61.854 62.100 0.218 0.000 1.162 270 T CB 0.869 69.782 68.868 0.074 0.000 0.968 270 T HN -0.042 nan 8.240 nan 0.000 0.530 271 P HA 0.103 nan 4.420 nan 0.000 0.264 271 P C -0.471 177.093 177.300 0.440 0.000 1.193 271 P CA -0.280 63.007 63.100 0.311 0.000 0.763 271 P CB 0.224 32.046 31.700 0.204 0.000 0.810 272 F N 3.824 123.946 119.950 0.286 0.000 2.472 272 F HA 0.191 4.718 4.527 -0.000 0.000 0.364 272 F C 0.788 176.742 175.800 0.256 0.000 1.090 272 F CA -0.171 57.995 58.000 0.276 0.000 1.188 272 F CB 0.330 39.372 39.000 0.070 0.000 1.105 272 F HN 0.189 nan 8.300 nan 0.000 0.536 273 N N 6.675 125.230 118.700 -0.241 0.000 2.589 273 N HA 0.056 4.796 4.740 -0.000 0.000 0.232 273 N C 0.808 176.138 175.510 -0.301 0.000 1.015 273 N CA -0.067 52.907 53.050 -0.126 0.000 0.931 273 N CB 0.904 39.383 38.487 -0.013 0.000 1.150 273 N HN 0.848 nan 8.380 nan 0.000 0.512 274 K N 2.362 122.749 120.400 -0.023 0.000 2.097 274 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 274 K C 1.212 177.872 176.600 0.100 0.000 1.049 274 K CA 1.101 57.498 56.287 0.184 0.000 0.933 274 K CB 0.270 32.998 32.500 0.380 0.000 0.717 274 K HN 0.273 nan 8.250 nan 0.000 0.442 275 V N 1.504 121.451 119.914 0.054 0.000 2.255 275 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 275 V C 2.346 178.422 176.094 -0.031 0.000 1.051 275 V CA 1.751 64.065 62.300 0.024 0.000 1.018 275 V CB -0.386 31.450 31.823 0.022 0.000 0.641 275 V HN 0.436 nan 8.190 nan 0.000 0.445 276 Q N -0.675 119.095 119.800 -0.050 0.000 2.389 276 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 276 Q C 2.303 178.181 176.000 -0.203 0.000 0.944 276 Q CA 0.926 56.669 55.803 -0.100 0.000 0.908 276 Q CB 0.048 28.775 28.738 -0.019 0.000 1.002 276 Q HN 0.612 nan 8.270 nan 0.000 0.493 277 S N 0.650 116.286 115.700 -0.106 0.000 2.501 277 S HA 0.106 4.576 4.470 -0.000 0.000 0.220 277 S C 1.903 176.423 174.600 -0.134 0.000 0.997 277 S CA 0.469 58.651 58.200 -0.031 0.000 0.919 277 S CB 0.181 63.496 63.200 0.193 0.000 0.778 277 S HN 0.422 nan 8.310 nan 0.000 0.523 278 A N 3.181 125.979 122.820 -0.037 0.000 1.948 278 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 278 A C 2.098 179.625 177.584 -0.096 0.000 1.177 278 A CA 1.674 53.756 52.037 0.076 0.000 0.636 278 A CB -0.630 18.389 19.000 0.031 0.000 0.815 278 A HN 0.661 nan 8.150 nan 0.000 0.449 279 R N -1.621 118.638 120.500 -0.400 0.000 2.293 279 R HA -0.000 4.340 4.340 -0.000 0.000 0.219 279 R C 1.058 177.039 176.300 -0.533 0.000 1.091 279 R CA 1.545 57.348 56.100 -0.496 0.000 1.004 279 R CB -0.585 29.318 30.300 -0.662 0.000 0.865 279 R HN 0.539 nan 8.270 nan 0.000 0.469 280 F N -0.974 118.649 119.950 -0.545 0.000 2.721 280 F HA 0.266 4.792 4.527 -0.000 0.000 0.301 280 F C 0.269 175.441 175.800 -1.047 0.000 1.096 280 F CA -1.165 56.206 58.000 -1.047 0.000 1.308 280 F CB 0.259 38.089 39.000 -1.950 0.000 1.086 280 F HN -0.082 nan 8.300 nan 0.000 0.587 281 W N 1.673 122.769 121.300 -0.341 0.000 2.261 281 W HA 0.405 5.065 4.660 -0.001 0.000 0.323 281 W C 0.193 176.671 176.519 -0.068 0.000 1.243 281 W CA -0.813 56.484 57.345 -0.081 0.000 1.210 281 W CB 0.310 29.773 29.460 0.005 0.000 1.149 281 W HN -0.246 nan 8.180 nan 0.000 0.562 282 I N 5.070 125.792 120.570 0.254 0.000 2.880 282 I HA -0.109 4.060 4.170 -0.000 0.000 0.296 282 I C -1.662 174.532 176.117 0.128 0.000 1.220 282 I CA -1.292 60.092 61.300 0.139 0.000 1.435 282 I CB -0.009 38.070 38.000 0.132 0.000 1.339 282 I HN 0.013 nan 8.210 nan 0.000 0.583 283 P HA -0.002 nan 4.420 nan 0.000 0.262 283 P C 0.710 178.030 177.300 0.032 0.000 1.182 283 P CA 0.827 63.950 63.100 0.037 0.000 0.761 283 P CB 0.539 32.247 31.700 0.014 0.000 0.795 284 G N 1.449 110.255 108.800 0.011 0.000 2.195 284 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 284 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 284 G C 0.074 174.958 174.900 -0.028 0.000 0.984 284 G CA -0.268 44.828 45.100 -0.007 0.000 0.633 284 G HN 0.506 nan 8.290 nan 0.000 0.525 285 E N 1.328 121.521 120.200 -0.012 0.000 2.222 285 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 285 E C -2.430 173.896 176.600 -0.457 0.000 0.982 285 E CA -2.056 54.303 56.400 -0.068 0.000 0.842 285 E CB 1.614 31.434 29.700 0.200 0.000 1.144 285 E HN 0.230 nan 8.360 nan 0.000 0.397 286 P HA 0.121 nan 4.420 nan 0.000 0.281 286 P C 0.081 177.280 177.300 -0.170 0.000 1.252 286 P CA -0.258 62.542 63.100 -0.500 0.000 0.778 286 P CB 0.552 31.860 31.700 -0.653 0.000 0.895 287 N N 2.097 120.774 118.700 -0.038 0.000 2.205 287 N HA -0.066 4.674 4.740 -0.000 0.000 0.201 287 N C 0.415 175.941 175.510 0.027 0.000 1.128 287 N CA -0.260 52.786 53.050 -0.007 0.000 0.867 287 N CB -0.900 37.590 38.487 0.005 0.000 0.996 287 N HN 0.206 nan 8.380 nan 0.000 0.503 288 N N 0.662 119.401 118.700 0.065 0.000 2.707 288 N HA -0.219 4.520 4.740 -0.000 0.000 0.253 288 N C -0.618 174.915 175.510 0.039 0.000 0.998 288 N CA 0.729 53.823 53.050 0.073 0.000 0.751 288 N CB -1.500 37.032 38.487 0.076 0.000 0.920 288 N HN 0.609 nan 8.380 nan 0.000 0.539 289 A N 0.316 123.161 122.820 0.041 0.000 2.561 289 A HA 0.440 4.760 4.320 -0.000 0.000 0.251 289 A C 1.767 179.359 177.584 0.014 0.000 1.062 289 A CA 0.928 52.983 52.037 0.030 0.000 0.761 289 A CB -0.536 18.488 19.000 0.041 0.000 0.986 289 A HN 1.609 nan 8.150 nan 0.000 0.510 290 G N 2.570 111.376 108.800 0.011 0.000 2.168 290 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 290 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 290 G C 0.425 175.324 174.900 -0.001 0.000 0.997 290 G CA 0.563 45.665 45.100 0.005 0.000 0.708 290 G HN 1.534 nan 8.290 nan 0.000 0.520 291 N N -1.158 117.546 118.700 0.007 0.000 2.708 291 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 291 N C 0.476 175.981 175.510 -0.007 0.000 1.097 291 N CA 1.671 54.738 53.050 0.028 0.000 0.710 291 N CB -0.983 37.527 38.487 0.038 0.000 1.032 291 N HN 0.812 nan 8.380 nan 0.000 0.551 292 N N 0.187 118.794 118.700 -0.155 0.000 2.307 292 N HA 0.080 4.820 4.740 -0.000 0.000 0.248 292 N C -1.246 173.895 175.510 -0.615 0.000 1.322 292 N CA -0.009 52.798 53.050 -0.406 0.000 0.861 292 N CB 0.612 39.006 38.487 -0.154 0.000 1.303 292 N HN 0.183 nan 8.380 nan 0.000 0.498 293 E N 0.226 120.131 120.200 -0.492 0.000 2.167 293 E HA 0.168 4.518 4.350 -0.000 0.000 0.247 293 E C -0.466 176.135 176.600 0.003 0.000 0.961 293 E CA -0.150 56.172 56.400 -0.130 0.000 0.797 293 E CB 0.346 30.102 29.700 0.093 0.000 1.182 293 E HN 0.532 nan 8.360 nan 0.000 0.437 294 H N -0.548 118.549 119.070 0.045 0.000 2.784 294 H HA 0.241 4.797 4.556 -0.000 0.000 0.273 294 H C -0.007 175.178 175.328 -0.239 0.000 1.112 294 H CA -0.508 55.417 56.048 -0.205 0.000 1.162 294 H CB 0.668 30.261 29.762 -0.283 0.000 1.586 294 H HN 0.260 nan 8.280 nan 0.000 0.548 295 c N 0.397 119.075 118.600 0.129 0.000 2.848 295 c HA 0.777 5.347 4.570 -0.000 0.000 0.317 295 c C 0.744 175.141 174.090 0.512 0.000 1.260 295 c CA -0.742 55.579 56.329 -0.013 0.000 1.656 295 c CB 1.577 43.675 42.510 -0.687 0.000 2.174 295 c HN 0.582 nan 8.230 nan 0.000 0.479 296 G N 1.537 110.597 108.800 0.435 0.000 2.524 296 G HA2 0.678 4.638 3.960 -0.000 0.000 0.310 296 G HA3 0.678 4.638 3.960 -0.000 0.000 0.310 296 G C -1.325 173.826 174.900 0.418 0.000 1.279 296 G CA -0.366 44.911 45.100 0.295 0.000 0.974 296 G HN 0.888 nan 8.290 nan 0.000 0.484 297 N N -0.173 118.627 118.700 0.166 0.000 2.380 297 N HA 0.556 5.296 4.740 -0.000 0.000 0.290 297 N C -1.223 174.277 175.510 -0.017 0.000 1.236 297 N CA -1.066 51.999 53.050 0.025 0.000 0.780 297 N CB 2.087 40.289 38.487 -0.474 0.000 1.438 297 N HN 0.472 nan 8.380 nan 0.000 0.491 298 I N 0.177 120.770 120.570 0.039 0.000 2.315 298 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 298 I C 0.707 176.855 176.117 0.052 0.000 1.006 298 I CA -0.216 61.166 61.300 0.136 0.000 1.265 298 I CB 0.859 38.978 38.000 0.199 0.000 1.387 298 I HN 0.851 nan 8.210 nan 0.000 0.475 299 K N 5.763 126.190 120.400 0.045 0.000 2.410 299 K HA 0.433 4.753 4.320 -0.000 0.000 0.204 299 K C 0.356 176.958 176.600 0.004 0.000 1.268 299 K CA 0.103 56.378 56.287 -0.021 0.000 0.896 299 K CB 0.543 33.014 32.500 -0.049 0.000 1.401 299 K HN 0.624 nan 8.250 nan 0.000 0.479 300 A N 2.524 125.345 122.820 0.002 0.000 2.293 300 A HA 0.411 4.731 4.320 -0.000 0.000 0.302 300 A C -2.414 175.110 177.584 -0.101 0.000 1.119 300 A CA -1.492 50.519 52.037 -0.043 0.000 0.823 300 A CB 0.305 19.270 19.000 -0.058 0.000 1.097 300 A HN 0.245 nan 8.150 nan 0.000 0.491 301 P HA 0.185 nan 4.420 nan 0.000 0.225 301 P C -0.549 176.412 177.300 -0.566 0.000 1.813 301 P CA 0.380 63.378 63.100 -0.170 0.000 1.013 301 P CB 0.064 31.750 31.700 -0.023 0.000 1.961 302 S N 0.901 115.976 115.700 -1.043 0.000 2.567 302 S HA 0.277 4.747 4.470 -0.000 0.000 0.270 302 S C 0.850 174.892 174.600 -0.931 0.000 1.152 302 S CA -0.686 56.965 58.200 -0.914 0.000 0.835 302 S CB 0.717 63.697 63.200 -0.368 0.000 1.115 302 S HN 0.060 nan 8.310 nan 0.000 0.459 303 L N 1.367 122.321 121.223 -0.449 0.000 2.127 303 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 303 L C 1.023 177.850 176.870 -0.071 0.000 1.089 303 L CA 1.205 56.016 54.840 -0.049 0.000 0.757 303 L CB -0.202 41.928 42.059 0.118 0.000 0.899 303 L HN 0.677 nan 8.230 nan 0.000 0.434 304 Q N -0.644 119.076 119.800 -0.133 0.000 2.534 304 Q HA 0.226 4.566 4.340 -0.000 0.000 0.223 304 Q C 0.440 176.370 176.000 -0.117 0.000 1.239 304 Q CA 0.239 55.975 55.803 -0.112 0.000 0.936 304 Q CB 0.996 29.693 28.738 -0.068 0.000 1.457 304 Q HN 0.269 nan 8.270 nan 0.000 0.547 305 A N 2.543 125.286 122.820 -0.128 0.000 2.312 305 A HA 0.164 4.483 4.320 -0.000 0.000 0.215 305 A C -0.588 177.094 177.584 0.163 0.000 1.256 305 A CA -0.341 51.686 52.037 -0.016 0.000 0.966 305 A CB 0.485 19.488 19.000 0.004 0.000 1.053 305 A HN 0.514 nan 8.150 nan 0.000 0.510 306 W N 0.741 122.007 121.300 -0.056 0.000 2.261 306 W HA 0.602 5.262 4.660 -0.000 0.000 0.323 306 W C 0.045 176.617 176.519 0.089 0.000 1.243 306 W CA -1.086 56.178 57.345 -0.135 0.000 1.210 306 W CB -0.003 29.087 29.460 -0.617 0.000 1.149 306 W HN 0.295 nan 8.180 nan 0.000 0.562 307 N N 1.779 120.663 118.700 0.307 0.000 2.240 307 N HA 0.193 4.933 4.740 -0.000 0.000 0.302 307 N C -1.345 174.378 175.510 0.355 0.000 1.106 307 N CA -0.534 52.718 53.050 0.336 0.000 0.778 307 N CB 1.339 39.909 38.487 0.138 0.000 1.431 307 N HN 0.315 nan 8.380 nan 0.000 0.479 308 D N 1.379 122.027 120.400 0.414 0.000 2.255 308 D HA 0.581 5.220 4.640 -0.000 0.000 0.249 308 D C -0.847 175.639 176.300 0.309 0.000 1.078 308 D CA -0.528 53.712 54.000 0.401 0.000 0.896 308 D CB 1.374 42.453 40.800 0.466 0.000 1.194 308 D HN 0.563 nan 8.370 nan 0.000 0.429 309 A N 2.303 125.354 122.820 0.385 0.000 2.587 309 A HA 0.649 4.968 4.320 -0.000 0.000 0.293 309 A C -2.983 174.862 177.584 0.435 0.000 1.087 309 A CA -1.650 50.602 52.037 0.358 0.000 0.692 309 A CB 1.376 20.558 19.000 0.304 0.000 1.291 309 A HN 0.415 nan 8.150 nan 0.000 0.407 310 P HA 0.208 nan 4.420 nan 0.000 0.267 310 P C 0.596 178.134 177.300 0.397 0.000 1.205 310 P CA -0.218 63.016 63.100 0.224 0.000 0.765 310 P CB 0.389 32.181 31.700 0.152 0.000 0.828 311 c N 1.470 120.176 118.600 0.177 0.000 2.410 311 c HA -0.100 4.470 4.570 -0.000 0.000 0.281 311 c C 1.660 175.881 174.090 0.217 0.000 1.318 311 c CA 0.978 57.348 56.329 0.070 0.000 1.776 311 c CB -1.230 41.221 42.510 -0.099 0.000 1.942 311 c HN 0.604 nan 8.230 nan 0.000 0.508 312 D N 0.399 120.929 120.400 0.216 0.000 2.340 312 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 312 D C 0.749 177.187 176.300 0.230 0.000 1.039 312 D CA 0.567 54.684 54.000 0.196 0.000 0.866 312 D CB -0.043 40.827 40.800 0.116 0.000 0.913 312 D HN 0.482 nan 8.370 nan 0.000 0.523 313 K N 0.701 121.311 120.400 0.349 0.000 2.154 313 K HA 0.260 4.580 4.320 -0.000 0.000 0.264 313 K C 0.195 176.943 176.600 0.247 0.000 1.008 313 K CA -0.012 56.399 56.287 0.207 0.000 0.937 313 K CB 1.174 33.773 32.500 0.165 0.000 1.002 313 K HN -0.176 nan 8.250 nan 0.000 0.469 314 T N 2.777 117.230 114.554 -0.168 0.000 2.758 314 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 314 T C -0.872 173.515 174.700 -0.523 0.000 0.981 314 T CA -0.303 61.747 62.100 -0.083 0.000 0.965 314 T CB 0.026 68.862 68.868 -0.054 0.000 0.927 314 T HN 0.264 nan 8.240 nan 0.000 0.448 315 F N 1.547 121.539 119.950 0.070 0.000 2.645 315 F HA 0.501 5.027 4.527 -0.000 0.000 0.310 315 F C 0.037 175.852 175.800 0.024 0.000 1.102 315 F CA -1.425 56.465 58.000 -0.183 0.000 0.952 315 F CB 1.242 39.830 39.000 -0.687 0.000 1.326 315 F HN 0.272 nan 8.300 nan 0.000 0.456 316 L N 1.697 122.957 121.223 0.061 0.000 2.473 316 L HA 0.182 4.522 4.340 -0.000 0.000 0.280 316 L C -0.575 176.460 176.870 0.276 0.000 1.266 316 L CA 0.315 55.128 54.840 -0.045 0.000 0.824 316 L CB -0.026 41.699 42.059 -0.557 0.000 1.091 316 L HN 0.585 nan 8.230 nan 0.000 0.534 317 F N -1.215 118.920 119.950 0.309 0.000 2.645 317 F HA 0.745 5.272 4.527 -0.000 0.000 0.310 317 F C -1.078 174.849 175.800 0.211 0.000 1.102 317 F CA -1.269 56.940 58.000 0.348 0.000 0.952 317 F CB 1.102 40.265 39.000 0.272 0.000 1.326 317 F HN 0.046 nan 8.300 nan 0.000 0.456 318 I N 2.385 123.113 120.570 0.263 0.000 2.410 318 I HA 0.438 4.607 4.170 -0.000 0.000 0.286 318 I C -0.860 175.343 176.117 0.143 0.000 1.009 318 I CA -0.537 60.700 61.300 -0.105 0.000 1.111 318 I CB 1.526 39.200 38.000 -0.542 0.000 1.262 318 I HN 0.734 nan 8.210 nan 0.000 0.443 319 c N 4.960 123.695 118.600 0.224 0.000 2.398 319 c HA 0.521 5.091 4.570 -0.000 0.000 0.364 319 c C 0.271 174.535 174.090 0.291 0.000 1.219 319 c CA -0.696 55.812 56.329 0.297 0.000 2.312 319 c CB 0.854 43.610 42.510 0.410 0.000 2.428 319 c HN 0.696 nan 8.230 nan 0.000 0.564 320 K N 1.733 122.267 120.400 0.224 0.000 2.397 320 K HA 0.615 4.935 4.320 -0.000 0.000 0.253 320 K C -0.988 175.661 176.600 0.080 0.000 0.932 320 K CA -0.434 55.856 56.287 0.005 0.000 0.795 320 K CB 1.128 33.533 32.500 -0.159 0.000 1.159 320 K HN 0.831 nan 8.250 nan 0.000 0.424 321 R N 4.796 125.322 120.500 0.044 0.000 2.532 321 R HA 0.428 4.767 4.340 -0.000 0.000 0.297 321 R C -2.709 173.600 176.300 0.015 0.000 0.984 321 R CA -1.894 54.193 56.100 -0.022 0.000 0.884 321 R CB 1.714 31.850 30.300 -0.273 0.000 1.182 321 R HN 0.390 nan 8.270 nan 0.000 0.442 322 P HA -0.046 nan 4.420 nan 0.000 0.268 322 P C -1.566 175.834 177.300 0.166 0.000 1.205 322 P CA -0.010 63.122 63.100 0.053 0.000 0.771 322 P CB 0.256 31.964 31.700 0.013 0.000 0.858 323 Y N 3.733 124.098 120.300 0.109 0.000 2.327 323 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 323 Y C -0.642 175.305 175.900 0.079 0.000 1.035 323 Y CA -0.720 57.484 58.100 0.173 0.000 1.165 323 Y CB 0.752 39.376 38.460 0.273 0.000 1.181 323 Y HN 0.051 nan 8.280 nan 0.000 0.494 324 V N 9.341 128.919 119.914 -0.560 0.000 2.266 324 V HA 0.314 4.434 4.120 -0.000 0.000 0.271 324 V C -1.961 173.703 176.094 -0.717 0.000 1.032 324 V CA -1.569 60.435 62.300 -0.493 0.000 0.806 324 V CB 0.225 31.910 31.823 -0.229 0.000 1.052 324 V HN 0.731 nan 8.190 nan 0.000 0.449 325 P HA 0.407 nan 4.420 nan 0.000 0.273 325 P C -0.407 176.768 177.300 -0.208 0.000 1.250 325 P CA -0.090 62.737 63.100 -0.456 0.000 0.793 325 P CB 0.998 32.597 31.700 -0.167 0.000 1.011 326 S N -1.743 113.894 115.700 -0.105 0.000 2.540 326 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 326 S C -0.613 173.971 174.600 -0.027 0.000 1.123 326 S CA -1.008 57.154 58.200 -0.063 0.000 0.907 326 S CB 1.470 64.634 63.200 -0.060 0.000 1.081 326 S HN 0.400 nan 8.310 nan 0.000 0.476 327 E N 2.138 122.325 120.200 -0.022 0.000 2.376 327 E HA 0.268 4.617 4.350 -0.000 0.000 0.266 327 E C -1.610 174.985 176.600 -0.009 0.000 1.009 327 E CA -1.009 55.384 56.400 -0.011 0.000 0.902 327 E CB 0.045 29.738 29.700 -0.012 0.000 0.972 327 E HN 0.474 nan 8.360 nan 0.000 0.439 328 P HA 0.000 nan 4.420 nan 0.000 0.216 328 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 328 P CB 0.000 31.700 31.700 0.000 0.000 0.726