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 3e1u_1_A DATA FIRST_RESID 197 DATA SEQUENCE MDPPTFTFNF NNEPWVRGRH ETYLCYEVER MHNDTWVLLN QRRGFLCNQA DATA SEQUENCE PHKHGFLEGR HAELCFLDVI PFWKLDLDQD YRVTCFTSWS PCFSCAQEMA DATA SEQUENCE KFISKNKHVS LCIFTARIYD DQGRCQEGLR TLAEAGAKIS IMTYSEFKHC DATA SEQUENCE WDTFVDHQGC PFQPWDGLDE HSQDLSGRLR AILQ 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 197 M HA 0.000 nan 4.480 nan 0.000 0.227 197 M C 0.000 176.164 176.300 -0.227 0.000 1.140 197 M CA 0.000 55.075 55.300 -0.376 0.000 0.988 197 M CB 0.000 32.174 32.600 -0.711 0.000 1.302 198 D N 5.021 125.362 120.400 -0.098 0.000 2.382 198 D HA 0.210 4.849 4.640 -0.002 0.000 0.245 198 D C -2.290 173.986 176.300 -0.040 0.000 1.120 198 D CA -1.120 52.837 54.000 -0.072 0.000 0.890 198 D CB 0.905 41.701 40.800 -0.007 0.000 1.201 198 D HN 0.268 nan 8.370 nan 0.000 0.433 199 P HA -0.130 nan 4.420 nan 0.000 0.216 199 P C -1.474 175.985 177.300 0.265 0.000 1.157 199 P CA 1.717 64.889 63.100 0.119 0.000 0.880 199 P CB -0.831 30.960 31.700 0.152 0.000 0.791 200 P HA -0.142 nan 4.420 nan 0.000 0.215 200 P C 1.498 178.894 177.300 0.160 0.000 1.153 200 P CA 1.921 65.112 63.100 0.151 0.000 0.853 200 P CB -0.775 30.971 31.700 0.076 0.000 0.788 201 T N -0.668 113.953 114.554 0.112 0.000 2.708 201 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 201 T C 1.462 176.204 174.700 0.070 0.000 1.037 201 T CA 1.204 63.341 62.100 0.061 0.000 1.146 201 T CB -1.114 67.729 68.868 -0.042 0.000 0.865 201 T HN 0.031 nan 8.240 nan 0.000 0.435 202 F N 2.434 122.389 119.950 0.008 0.000 2.026 202 F HA -0.211 4.315 4.527 -0.001 0.000 0.296 202 F C 2.467 178.420 175.800 0.254 0.000 1.133 202 F CA 1.890 59.970 58.000 0.133 0.000 1.188 202 F CB -1.108 37.936 39.000 0.074 0.000 0.968 202 F HN 0.077 nan 8.300 nan 0.000 0.476 203 T N 0.791 115.465 114.554 0.200 0.000 2.720 203 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 203 T C 1.712 176.298 174.700 -0.189 0.000 1.037 203 T CA 1.729 63.834 62.100 0.007 0.000 1.144 203 T CB -0.942 68.066 68.868 0.234 0.000 0.864 203 T HN 0.402 nan 8.240 nan 0.000 0.444 204 F N 2.412 122.264 119.950 -0.164 0.000 2.146 204 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 204 F C 1.806 177.452 175.800 -0.256 0.000 1.096 204 F CA 1.079 58.964 58.000 -0.192 0.000 1.275 204 F CB -0.439 38.503 39.000 -0.096 0.000 1.008 204 F HN 0.073 nan 8.300 nan 0.000 0.480 205 N N -1.204 117.287 118.700 -0.348 0.000 2.333 205 N HA -0.030 4.709 4.740 -0.002 0.000 0.178 205 N C 1.111 176.213 175.510 -0.679 0.000 1.018 205 N CA 0.991 53.725 53.050 -0.526 0.000 0.882 205 N CB -0.229 38.045 38.487 -0.356 0.000 0.984 205 N HN 0.210 nan 8.380 nan 0.000 0.434 206 F N 0.454 120.064 119.950 -0.567 0.000 2.727 206 F HA 0.196 4.722 4.527 -0.001 0.000 0.302 206 F C 0.843 176.338 175.800 -0.509 0.000 1.097 206 F CA -0.447 57.295 58.000 -0.431 0.000 1.330 206 F CB -0.139 38.580 39.000 -0.469 0.000 1.084 206 F HN -0.022 nan 8.300 nan 0.000 0.578 207 N N 2.310 120.547 118.700 -0.772 0.000 2.412 207 N HA -0.128 4.611 4.740 -0.002 0.000 0.258 207 N C 0.341 175.498 175.510 -0.588 0.000 1.236 207 N CA 0.367 52.715 53.050 -1.170 0.000 0.882 207 N CB 0.399 38.212 38.487 -1.123 0.000 1.066 207 N HN 0.235 nan 8.380 nan 0.000 0.465 208 N N 2.188 120.728 118.700 -0.267 0.000 2.295 208 N HA 0.006 4.745 4.740 -0.002 0.000 0.221 208 N C -0.787 174.592 175.510 -0.219 0.000 1.129 208 N CA -0.081 52.948 53.050 -0.034 0.000 0.836 208 N CB -0.113 38.581 38.487 0.345 0.000 1.040 208 N HN 0.530 nan 8.380 nan 0.000 0.494 209 E N 1.463 121.422 120.200 -0.402 0.000 2.166 209 E HA 0.084 4.433 4.350 -0.002 0.000 0.279 209 E C -1.492 174.863 176.600 -0.408 0.000 1.095 209 E CA -1.744 54.282 56.400 -0.623 0.000 0.888 209 E CB 0.819 30.264 29.700 -0.425 0.000 1.041 209 E HN 0.130 nan 8.360 nan 0.000 0.414 210 P HA -0.261 nan 4.420 nan 0.000 0.222 210 P C -0.207 177.185 177.300 0.152 0.000 1.155 210 P CA 1.140 64.179 63.100 -0.102 0.000 0.890 210 P CB -0.012 31.620 31.700 -0.114 0.000 0.790 211 W N -0.561 120.684 121.300 -0.092 0.000 2.598 211 W HA -0.044 4.614 4.660 -0.003 0.000 0.334 211 W C 0.033 176.563 176.519 0.019 0.000 1.006 211 W CA -0.645 56.676 57.345 -0.038 0.000 1.121 211 W CB 0.030 29.450 29.460 -0.065 0.000 1.094 211 W HN -0.254 nan 8.180 nan 0.000 0.558 212 V N 6.338 126.421 119.914 0.281 0.000 2.112 212 V HA 0.161 4.280 4.120 -0.002 0.000 0.271 212 V C 0.538 176.640 176.094 0.013 0.000 1.465 212 V CA 0.058 62.491 62.300 0.221 0.000 1.419 212 V CB -0.162 31.755 31.823 0.156 0.000 1.409 212 V HN 0.362 nan 8.190 nan 0.000 0.495 213 R N 2.036 122.539 120.500 0.004 0.000 2.443 213 R HA 0.524 4.863 4.340 -0.002 0.000 0.287 213 R C 0.845 177.167 176.300 0.036 0.000 1.425 213 R CA 0.643 56.713 56.100 -0.050 0.000 1.300 213 R CB 0.973 31.195 30.300 -0.130 0.000 1.129 213 R HN 0.703 nan 8.270 nan 0.000 0.577 214 G N 3.102 111.879 108.800 -0.038 0.000 2.313 214 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.215 214 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.215 214 G C 0.158 175.137 174.900 0.131 0.000 1.023 214 G CA -0.421 44.809 45.100 0.217 0.000 0.626 214 G HN 0.450 nan 8.290 nan 0.000 0.503 215 R N 1.390 121.832 120.500 -0.095 0.000 3.247 215 R HA 0.529 4.868 4.340 -0.002 0.000 0.212 215 R C 0.790 177.127 176.300 0.063 0.000 1.604 215 R CA 0.111 56.195 56.100 -0.028 0.000 1.279 215 R CB -0.478 29.714 30.300 -0.180 0.000 1.277 215 R HN 0.663 nan 8.270 nan 0.000 0.669 216 H N -1.159 118.048 119.070 0.230 0.000 2.553 216 H HA 0.162 4.717 4.556 -0.002 0.000 0.265 216 H C -0.035 175.333 175.328 0.065 0.000 0.964 216 H CA 0.134 56.243 56.048 0.102 0.000 1.156 216 H CB 0.483 30.290 29.762 0.075 0.000 1.411 216 H HN 0.402 nan 8.280 nan 0.000 0.558 217 E N 0.116 120.469 120.200 0.254 0.000 2.254 217 E HA 0.402 4.751 4.350 -0.002 0.000 0.258 217 E C -0.458 176.266 176.600 0.206 0.000 1.033 217 E CA -0.692 55.810 56.400 0.169 0.000 0.893 217 E CB 1.639 31.470 29.700 0.219 0.000 1.204 217 E HN -0.045 nan 8.360 nan 0.000 0.425 218 T N 1.406 115.998 114.554 0.063 0.000 2.906 218 T HA 0.308 4.657 4.350 -0.002 0.000 0.302 218 T C -1.411 173.274 174.700 -0.026 0.000 1.002 218 T CA -0.557 61.591 62.100 0.080 0.000 0.988 218 T CB 0.038 68.903 68.868 -0.004 0.000 0.972 218 T HN 0.226 nan 8.240 nan 0.000 0.447 219 Y N 2.382 122.659 120.300 -0.038 0.000 2.310 219 Y HA 0.675 5.224 4.550 -0.002 0.000 0.326 219 Y C 0.081 176.070 175.900 0.149 0.000 1.151 219 Y CA -1.198 56.967 58.100 0.109 0.000 1.195 219 Y CB 1.188 39.781 38.460 0.222 0.000 1.210 219 Y HN 0.479 nan 8.280 nan 0.000 0.483 220 L N 3.483 124.911 121.223 0.340 0.000 2.441 220 L HA 0.599 4.938 4.340 -0.002 0.000 0.270 220 L C -1.638 175.367 176.870 0.226 0.000 0.973 220 L CA -0.314 54.664 54.840 0.230 0.000 0.842 220 L CB 0.646 42.740 42.059 0.058 0.000 1.239 220 L HN 0.710 nan 8.230 nan 0.000 0.406 221 C N 3.942 123.305 119.300 0.106 0.000 2.358 221 C HA 0.730 5.189 4.460 -0.002 0.000 0.342 221 C C -0.565 174.369 174.990 -0.094 0.000 1.234 221 C CA -0.664 58.138 59.018 -0.360 0.000 1.969 221 C CB 0.407 27.490 27.740 -1.095 0.000 2.346 221 C HN 0.714 nan 8.230 nan 0.000 0.525 222 Y N -0.647 119.630 120.300 -0.038 0.000 2.512 222 Y HA 0.818 5.366 4.550 -0.002 0.000 0.348 222 Y C -0.632 175.517 175.900 0.415 0.000 0.990 222 Y CA -1.217 56.976 58.100 0.155 0.000 1.033 222 Y CB 0.912 39.431 38.460 0.099 0.000 1.259 222 Y HN 0.633 nan 8.280 nan 0.000 0.461 223 E N 1.908 122.439 120.200 0.551 0.000 2.293 223 E HA 0.644 4.993 4.350 -0.002 0.000 0.270 223 E C -1.655 175.196 176.600 0.419 0.000 0.879 223 E CA -1.224 55.467 56.400 0.486 0.000 0.756 223 E CB 3.257 33.245 29.700 0.480 0.000 1.208 223 E HN 0.543 nan 8.360 nan 0.000 0.428 224 V N 2.297 122.433 119.914 0.371 0.000 2.487 224 V HA 0.378 4.497 4.120 -0.002 0.000 0.298 224 V C -0.608 175.666 176.094 0.298 0.000 1.028 224 V CA -0.688 61.806 62.300 0.323 0.000 0.860 224 V CB 1.694 33.679 31.823 0.271 0.000 0.991 224 V HN 0.667 nan 8.190 nan 0.000 0.427 225 E N 2.855 123.241 120.200 0.309 0.000 2.246 225 E HA 0.453 4.802 4.350 -0.002 0.000 0.266 225 E C -0.667 176.094 176.600 0.269 0.000 0.880 225 E CA -0.800 55.757 56.400 0.261 0.000 0.762 225 E CB 2.570 32.388 29.700 0.197 0.000 1.180 225 E HN 0.575 nan 8.360 nan 0.000 0.416 226 R N 2.588 123.206 120.500 0.197 0.000 2.543 226 R HA 0.105 4.444 4.340 -0.002 0.000 0.277 226 R C 0.898 177.170 176.300 -0.047 0.000 1.074 226 R CA -0.059 55.992 56.100 -0.081 0.000 1.076 226 R CB 0.546 30.779 30.300 -0.110 0.000 0.993 226 R HN 0.610 nan 8.270 nan 0.000 0.459 227 M N 2.180 121.695 119.600 -0.142 0.000 2.175 227 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 227 M C -0.236 176.110 176.300 0.076 0.000 1.063 227 M CA 1.497 56.780 55.300 -0.028 0.000 1.119 227 M CB -0.248 32.312 32.600 -0.066 0.000 1.377 227 M HN 0.674 nan 8.290 nan 0.000 0.415 228 H N 0.361 119.378 119.070 -0.087 0.000 3.897 228 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 228 H C -0.172 175.134 175.328 -0.037 0.000 0.767 228 H CA 1.015 57.036 56.048 -0.044 0.000 0.870 228 H CB -1.161 28.603 29.762 0.004 0.000 1.357 228 H HN 0.626 nan 8.280 nan 0.000 0.324 229 N N 3.348 122.013 118.700 -0.058 0.000 2.331 229 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 229 N C 0.796 176.363 175.510 0.096 0.000 1.019 229 N CA 1.249 54.294 53.050 -0.008 0.000 0.881 229 N CB 0.214 38.650 38.487 -0.085 0.000 0.972 229 N HN 0.477 nan 8.380 nan 0.000 0.435 230 D N -0.200 120.351 120.400 0.252 0.000 2.255 230 D HA -0.030 4.609 4.640 -0.002 0.000 0.224 230 D C 1.414 177.869 176.300 0.257 0.000 0.997 230 D CA 1.048 55.204 54.000 0.260 0.000 0.906 230 D CB -0.401 40.582 40.800 0.305 0.000 1.047 230 D HN 0.201 nan 8.370 nan 0.000 0.458 231 T N -2.495 112.202 114.554 0.238 0.000 2.833 231 T HA 0.115 4.464 4.350 -0.002 0.000 0.292 231 T C 0.237 175.058 174.700 0.201 0.000 1.031 231 T CA -0.558 61.622 62.100 0.132 0.000 0.937 231 T CB 0.357 69.132 68.868 -0.155 0.000 1.256 231 T HN 0.080 nan 8.240 nan 0.000 0.551 232 W N 0.620 121.857 121.300 -0.105 0.000 3.290 232 W HA 0.367 5.026 4.660 -0.001 0.000 0.287 232 W C 0.654 177.136 176.519 -0.061 0.000 1.288 232 W CA -0.717 56.596 57.345 -0.053 0.000 1.725 232 W CB -1.226 28.213 29.460 -0.035 0.000 1.103 232 W HN 0.619 nan 8.180 nan 0.000 0.670 233 V N -0.142 119.814 119.914 0.071 0.000 2.785 233 V HA 0.562 4.681 4.120 -0.002 0.000 0.300 233 V C -0.085 176.042 176.094 0.056 0.000 1.062 233 V CA -1.408 60.908 62.300 0.026 0.000 1.029 233 V CB 1.202 32.993 31.823 -0.054 0.000 1.024 233 V HN -0.070 nan 8.190 nan 0.000 0.477 234 L N 3.301 124.570 121.223 0.077 0.000 2.334 234 L HA 0.607 4.946 4.340 -0.002 0.000 0.275 234 L C -0.486 176.447 176.870 0.104 0.000 1.036 234 L CA -0.656 54.244 54.840 0.099 0.000 0.807 234 L CB 1.647 43.769 42.059 0.105 0.000 1.231 234 L HN 0.625 nan 8.230 nan 0.000 0.438 235 L N 2.569 123.865 121.223 0.121 0.000 2.313 235 L HA 0.398 4.737 4.340 -0.002 0.000 0.283 235 L C -0.312 176.641 176.870 0.138 0.000 1.013 235 L CA -0.097 54.817 54.840 0.123 0.000 0.816 235 L CB 1.257 43.392 42.059 0.127 0.000 1.236 235 L HN 0.494 nan 8.230 nan 0.000 0.419 236 N N 4.375 123.150 118.700 0.124 0.000 2.411 236 N HA 0.019 4.758 4.740 -0.002 0.000 0.261 236 N C 0.045 175.644 175.510 0.149 0.000 1.248 236 N CA -0.161 52.968 53.050 0.133 0.000 0.885 236 N CB 0.643 39.190 38.487 0.099 0.000 1.062 236 N HN 0.642 nan 8.380 nan 0.000 0.471 237 Q N 1.700 121.611 119.800 0.184 0.000 2.606 237 Q HA 0.204 4.543 4.340 -0.002 0.000 0.215 237 Q C 0.468 176.572 176.000 0.174 0.000 0.908 237 Q CA 0.937 56.857 55.803 0.195 0.000 0.908 237 Q CB 0.606 29.500 28.738 0.259 0.000 1.120 237 Q HN 0.704 nan 8.270 nan 0.000 0.628 238 R N -0.157 120.464 120.500 0.202 0.000 2.752 238 R HA 0.640 4.979 4.340 -0.002 0.000 0.277 238 R C -1.134 175.323 176.300 0.262 0.000 1.024 238 R CA -0.749 55.477 56.100 0.210 0.000 0.866 238 R CB 1.588 32.024 30.300 0.227 0.000 1.278 238 R HN 0.140 nan 8.270 nan 0.000 0.473 239 R N -0.341 120.298 120.500 0.232 0.000 2.712 239 R HA 0.823 5.162 4.340 -0.002 0.000 0.272 239 R C -1.015 175.288 176.300 0.005 0.000 1.032 239 R CA -0.588 55.615 56.100 0.172 0.000 0.874 239 R CB 1.757 32.139 30.300 0.138 0.000 1.256 239 R HN 1.041 nan 8.270 nan 0.000 0.468 240 G N 0.207 108.812 108.800 -0.324 0.000 2.322 240 G HA2 0.453 4.412 3.960 -0.002 0.000 0.295 240 G HA3 0.453 4.412 3.960 -0.002 0.000 0.295 240 G C -1.834 172.745 174.900 -0.534 0.000 1.369 240 G CA -0.520 44.387 45.100 -0.322 0.000 0.821 240 G HN 0.823 nan 8.290 nan 0.000 0.536 241 F N -0.793 119.015 119.950 -0.236 0.000 2.685 241 F HA 0.926 5.452 4.527 -0.002 0.000 0.315 241 F C -1.216 174.661 175.800 0.127 0.000 1.126 241 F CA -1.232 56.703 58.000 -0.109 0.000 0.950 241 F CB 1.716 40.646 39.000 -0.116 0.000 1.360 241 F HN 1.095 nan 8.300 nan 0.000 0.469 242 L N 0.598 121.864 121.223 0.071 0.000 2.999 242 L HA 0.866 5.205 4.340 -0.002 0.000 0.274 242 L C -1.105 175.749 176.870 -0.027 0.000 1.044 242 L CA -0.746 54.035 54.840 -0.099 0.000 0.943 242 L CB 1.329 43.374 42.059 -0.022 0.000 1.522 242 L HN 1.342 nan 8.230 nan 0.000 0.400 243 C N -0.870 118.302 119.300 -0.214 0.000 3.213 243 C HA 0.743 5.202 4.460 -0.002 0.000 0.319 243 C C -0.264 174.592 174.990 -0.224 0.000 1.386 243 C CA -0.339 58.437 59.018 -0.404 0.000 1.494 243 C CB 1.398 28.513 27.740 -1.042 0.000 1.905 243 C HN 1.224 nan 8.230 nan 0.000 0.456 244 N N 1.252 119.833 118.700 -0.198 0.000 2.340 244 N HA 0.086 4.825 4.740 -0.002 0.000 0.236 244 N C -0.952 174.512 175.510 -0.076 0.000 1.296 244 N CA 0.259 53.244 53.050 -0.109 0.000 0.896 244 N CB 0.331 38.762 38.487 -0.093 0.000 1.127 244 N HN 0.792 nan 8.380 nan 0.000 0.442 245 Q N 0.166 119.941 119.800 -0.041 0.000 2.462 245 Q HA 0.356 4.695 4.340 -0.002 0.000 0.247 245 Q C -0.330 175.714 176.000 0.072 0.000 1.044 245 Q CA -0.600 55.217 55.803 0.022 0.000 0.803 245 Q CB 1.106 29.890 28.738 0.078 0.000 1.190 245 Q HN 0.734 nan 8.270 nan 0.000 0.507 246 A N 4.601 127.463 122.820 0.070 0.000 2.609 246 A HA 0.163 4.482 4.320 -0.002 0.000 0.232 246 A C -1.885 175.791 177.584 0.153 0.000 1.041 246 A CA -0.488 51.607 52.037 0.097 0.000 0.753 246 A CB -0.536 18.518 19.000 0.090 0.000 0.966 246 A HN 0.384 nan 8.150 nan 0.000 0.510 247 P HA 0.193 nan 4.420 nan 0.000 0.264 247 P C -0.536 176.892 177.300 0.214 0.000 1.183 247 P CA 1.055 64.249 63.100 0.157 0.000 0.763 247 P CB 0.238 31.997 31.700 0.097 0.000 0.807 248 H N 0.449 119.573 119.070 0.090 0.000 3.086 248 H HA 0.234 4.789 4.556 -0.002 0.000 0.353 248 H C 0.536 175.904 175.328 0.067 0.000 1.134 248 H CA -0.610 55.490 56.048 0.086 0.000 1.248 248 H CB 1.488 31.308 29.762 0.096 0.000 1.878 248 H HN 0.163 nan 8.280 nan 0.000 0.527 249 K N 1.689 121.979 120.400 -0.184 0.000 2.288 249 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 249 K C 0.544 177.055 176.600 -0.149 0.000 1.048 249 K CA 0.762 56.962 56.287 -0.144 0.000 0.956 249 K CB 0.230 32.615 32.500 -0.192 0.000 0.746 249 K HN 0.623 nan 8.250 nan 0.000 0.461 250 H N -0.885 118.219 119.070 0.057 0.000 2.549 250 H HA 0.173 4.728 4.556 -0.002 0.000 0.279 250 H C 0.908 176.301 175.328 0.109 0.000 1.018 250 H CA 0.161 56.294 56.048 0.141 0.000 1.175 250 H CB 0.964 30.853 29.762 0.211 0.000 1.485 250 H HN 0.224 nan 8.280 nan 0.000 0.543 251 G N -0.019 108.899 108.800 0.197 0.000 3.214 251 G HA2 0.293 4.252 3.960 -0.002 0.000 0.188 251 G HA3 0.293 4.252 3.960 -0.002 0.000 0.188 251 G C -1.084 173.731 174.900 -0.142 0.000 1.126 251 G CA -0.787 44.272 45.100 -0.069 0.000 0.796 251 G HN 0.035 nan 8.290 nan 0.000 0.631 252 F N 1.799 121.788 119.950 0.065 0.000 2.506 252 F HA 0.201 4.728 4.527 -0.001 0.000 0.369 252 F C 1.672 177.499 175.800 0.046 0.000 1.114 252 F CA -0.440 57.582 58.000 0.036 0.000 1.121 252 F CB 0.995 40.002 39.000 0.013 0.000 1.104 252 F HN 0.243 nan 8.300 nan 0.000 0.564 253 L N 2.449 123.766 121.223 0.156 0.000 2.012 253 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 253 L C 1.983 178.910 176.870 0.095 0.000 1.073 253 L CA 1.977 56.873 54.840 0.093 0.000 0.748 253 L CB -0.380 41.704 42.059 0.042 0.000 0.891 253 L HN 0.543 nan 8.230 nan 0.000 0.431 254 E N -0.005 120.253 120.200 0.096 0.000 2.437 254 E HA 0.301 4.651 4.350 -0.002 0.000 0.189 254 E C 0.456 177.078 176.600 0.036 0.000 1.054 254 E CA 0.451 56.883 56.400 0.053 0.000 0.874 254 E CB -0.468 29.248 29.700 0.026 0.000 1.011 254 E HN 0.584 nan 8.360 nan 0.000 0.474 255 G N 0.828 109.686 108.800 0.096 0.000 2.733 255 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.686 255 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.686 255 G C -0.778 174.072 174.900 -0.084 0.000 1.373 255 G CA -0.301 44.839 45.100 0.067 0.000 0.838 255 G HN 0.234 nan 8.290 nan 0.000 0.588 256 R N 0.439 120.854 120.500 -0.142 0.000 2.468 256 R HA 0.506 4.845 4.340 -0.002 0.000 0.302 256 R C 0.360 176.575 176.300 -0.142 0.000 1.041 256 R CA -0.599 55.268 56.100 -0.388 0.000 0.899 256 R CB 0.236 29.965 30.300 -0.952 0.000 1.167 256 R HN 0.770 nan 8.270 nan 0.000 0.483 257 H N 1.962 120.898 119.070 -0.224 0.000 2.690 257 H HA 0.160 4.715 4.556 -0.002 0.000 0.365 257 H C 1.019 176.253 175.328 -0.158 0.000 1.142 257 H CA 0.031 55.971 56.048 -0.180 0.000 1.417 257 H CB 1.670 31.325 29.762 -0.178 0.000 1.446 257 H HN 0.827 nan 8.280 nan 0.000 0.599 258 A N 3.096 125.907 122.820 -0.015 0.000 1.948 258 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 258 A C 2.031 179.629 177.584 0.023 0.000 1.177 258 A CA 1.878 53.896 52.037 -0.032 0.000 0.636 258 A CB -0.327 18.640 19.000 -0.055 0.000 0.815 258 A HN 0.785 nan 8.150 nan 0.000 0.449 259 E N -0.012 120.208 120.200 0.033 0.000 2.106 259 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 259 E C 1.906 178.549 176.600 0.071 0.000 0.984 259 E CA 0.958 57.407 56.400 0.082 0.000 0.806 259 E CB -0.289 29.443 29.700 0.054 0.000 0.750 259 E HN 0.646 nan 8.360 nan 0.000 0.458 260 L N -0.141 121.078 121.223 -0.008 0.000 2.109 260 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 260 L C 2.208 179.009 176.870 -0.115 0.000 1.086 260 L CA 0.688 55.478 54.840 -0.084 0.000 0.760 260 L CB -0.376 41.591 42.059 -0.152 0.000 0.910 260 L HN 0.304 nan 8.230 nan 0.000 0.437 261 C N -0.542 118.693 119.300 -0.108 0.000 2.425 261 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 261 C C 2.696 177.651 174.990 -0.058 0.000 1.280 261 C CA 0.260 59.212 59.018 -0.110 0.000 1.744 261 C CB -0.919 26.761 27.740 -0.100 0.000 1.989 261 C HN 0.543 nan 8.230 nan 0.000 0.491 262 F N 1.824 121.678 119.950 -0.161 0.000 2.069 262 F HA -0.139 4.386 4.527 -0.002 0.000 0.298 262 F C 2.074 177.715 175.800 -0.265 0.000 1.113 262 F CA 1.583 59.456 58.000 -0.211 0.000 1.214 262 F CB -0.754 38.150 39.000 -0.160 0.000 0.978 262 F HN 0.117 nan 8.300 nan 0.000 0.474 263 L N 0.056 120.995 121.223 -0.472 0.000 2.191 263 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 263 L C 2.084 178.728 176.870 -0.377 0.000 1.103 263 L CA 1.301 55.774 54.840 -0.613 0.000 0.769 263 L CB -0.889 40.934 42.059 -0.395 0.000 0.908 263 L HN 0.132 nan 8.230 nan 0.000 0.438 264 D N -0.230 120.043 120.400 -0.212 0.000 2.178 264 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 264 D C 2.162 178.470 176.300 0.013 0.000 0.980 264 D CA 1.701 55.668 54.000 -0.055 0.000 0.842 264 D CB -0.020 40.750 40.800 -0.050 0.000 0.948 264 D HN 0.389 nan 8.370 nan 0.000 0.472 265 V N -1.531 118.281 119.914 -0.170 0.000 3.052 265 V HA 0.040 4.159 4.120 -0.002 0.000 0.254 265 V C 2.238 178.334 176.094 0.003 0.000 1.100 265 V CA 0.316 62.528 62.300 -0.147 0.000 1.112 265 V CB -0.530 31.128 31.823 -0.274 0.000 0.738 265 V HN 0.021 nan 8.190 nan 0.000 0.469 266 I N 0.335 120.754 120.570 -0.253 0.000 2.179 266 I HA -0.026 4.143 4.170 -0.002 0.000 0.242 266 I C -1.053 175.022 176.117 -0.070 0.000 1.088 266 I CA 0.542 61.670 61.300 -0.287 0.000 1.357 266 I CB -1.518 36.124 38.000 -0.596 0.000 1.051 266 I HN 0.315 nan 8.210 nan 0.000 0.409 267 P HA -0.144 nan 4.420 nan 0.000 0.238 267 P C -0.073 177.293 177.300 0.110 0.000 1.090 267 P CA 0.858 64.003 63.100 0.074 0.000 0.944 267 P CB -0.688 31.099 31.700 0.145 0.000 0.881 268 F N -0.133 119.742 119.950 -0.125 0.000 3.068 268 F HA -0.265 4.261 4.527 -0.002 0.000 0.304 268 F C 1.535 177.240 175.800 -0.160 0.000 0.759 268 F CA 0.712 58.620 58.000 -0.155 0.000 0.953 268 F CB -2.109 36.764 39.000 -0.212 0.000 1.355 268 F HN 0.490 nan 8.300 nan 0.000 0.368 269 W N 0.813 122.164 121.300 0.086 0.000 2.525 269 W HA -0.065 4.594 4.660 -0.002 0.000 0.259 269 W C 1.773 178.298 176.519 0.011 0.000 1.253 269 W CA 1.298 58.665 57.345 0.036 0.000 1.262 269 W CB -0.157 29.304 29.460 0.001 0.000 1.122 269 W HN 0.036 nan 8.180 nan 0.000 0.607 270 K N -0.237 120.249 120.400 0.144 0.000 3.336 270 K HA 0.581 4.900 4.320 -0.002 0.000 0.252 270 K C 0.389 176.998 176.600 0.016 0.000 1.031 270 K CA -0.212 56.103 56.287 0.046 0.000 1.690 270 K CB -0.449 32.011 32.500 -0.066 0.000 2.591 270 K HN -0.127 nan 8.250 nan 0.000 0.798 271 L N -0.633 120.552 121.223 -0.063 0.000 2.801 271 L HA 0.160 4.499 4.340 -0.002 0.000 0.264 271 L C 0.309 177.159 176.870 -0.034 0.000 1.086 271 L CA -0.411 54.425 54.840 -0.008 0.000 0.920 271 L CB 1.901 43.995 42.059 0.058 0.000 1.529 271 L HN 0.831 nan 8.230 nan 0.000 0.399 272 D N -0.429 120.004 120.400 0.055 0.000 4.317 272 D HA -0.244 4.395 4.640 -0.002 0.000 0.179 272 D C 0.776 177.117 176.300 0.067 0.000 0.943 272 D CA 1.762 55.824 54.000 0.103 0.000 2.144 272 D CB -0.369 40.583 40.800 0.253 0.000 1.133 272 D HN 0.550 nan 8.370 nan 0.000 0.427 273 L N 0.039 121.296 121.223 0.056 0.000 2.962 273 L HA -0.212 4.127 4.340 -0.002 0.000 0.424 273 L C 0.691 177.571 176.870 0.017 0.000 0.702 273 L CA 2.475 57.327 54.840 0.020 0.000 3.054 273 L CB -2.307 39.752 42.059 0.001 0.000 0.739 273 L HN 0.755 nan 8.230 nan 0.000 0.730 274 D N -0.437 119.939 120.400 -0.041 0.000 2.525 274 D HA 0.345 4.984 4.640 -0.002 0.000 0.229 274 D C 0.510 176.599 176.300 -0.351 0.000 1.202 274 D CA 0.072 53.950 54.000 -0.203 0.000 0.828 274 D CB 0.613 41.357 40.800 -0.094 0.000 1.008 274 D HN 0.377 nan 8.370 nan 0.000 0.493 275 Q N 0.182 119.814 119.800 -0.280 0.000 2.458 275 Q HA 0.358 4.697 4.340 -0.002 0.000 0.282 275 Q C -1.491 174.320 176.000 -0.314 0.000 1.106 275 Q CA -0.642 54.964 55.803 -0.328 0.000 0.814 275 Q CB 1.872 30.413 28.738 -0.328 0.000 1.425 275 Q HN -0.067 nan 8.270 nan 0.000 0.437 276 D N 1.406 121.611 120.400 -0.325 0.000 2.225 276 D HA 0.310 4.949 4.640 -0.002 0.000 0.248 276 D C -0.886 175.237 176.300 -0.295 0.000 1.096 276 D CA 0.250 54.173 54.000 -0.128 0.000 0.863 276 D CB 0.693 41.473 40.800 -0.032 0.000 1.156 276 D HN 0.366 nan 8.370 nan 0.000 0.450 277 Y N 0.115 120.459 120.300 0.073 0.000 2.512 277 Y HA 0.331 4.880 4.550 -0.002 0.000 0.348 277 Y C 0.506 176.468 175.900 0.102 0.000 0.990 277 Y CA -1.008 57.145 58.100 0.089 0.000 1.033 277 Y CB 2.116 40.636 38.460 0.099 0.000 1.259 277 Y HN 0.030 nan 8.280 nan 0.000 0.461 278 R N 2.168 122.835 120.500 0.279 0.000 2.255 278 R HA 0.659 4.998 4.340 -0.002 0.000 0.326 278 R C -1.816 174.638 176.300 0.257 0.000 0.986 278 R CA -0.487 55.745 56.100 0.219 0.000 0.847 278 R CB 0.828 31.230 30.300 0.170 0.000 1.111 278 R HN 0.561 nan 8.270 nan 0.000 0.452 279 V N 3.965 124.025 119.914 0.242 0.000 2.384 279 V HA 0.336 4.455 4.120 -0.002 0.000 0.287 279 V C -0.176 176.040 176.094 0.204 0.000 1.020 279 V CA -0.583 61.880 62.300 0.272 0.000 0.850 279 V CB 1.916 33.940 31.823 0.336 0.000 0.987 279 V HN 0.770 nan 8.190 nan 0.000 0.436 280 T N 3.837 118.504 114.554 0.189 0.000 2.807 280 T HA 0.485 4.834 4.350 -0.002 0.000 0.279 280 T C -0.501 174.165 174.700 -0.057 0.000 0.993 280 T CA -0.306 61.822 62.100 0.047 0.000 0.970 280 T CB 1.151 70.048 68.868 0.048 0.000 0.950 280 T HN 0.692 nan 8.240 nan 0.000 0.441 281 C N 3.278 122.444 119.300 -0.224 0.000 2.408 281 C HA 0.676 5.135 4.460 -0.002 0.000 0.321 281 C C -0.709 174.080 174.990 -0.335 0.000 1.245 281 C CA -1.105 57.760 59.018 -0.254 0.000 1.523 281 C CB -0.313 27.234 27.740 -0.322 0.000 2.178 281 C HN 0.859 nan 8.230 nan 0.000 0.488 282 F N 2.165 122.180 119.950 0.108 0.000 2.375 282 F HA 0.531 5.057 4.527 -0.001 0.000 0.361 282 F C 0.865 176.828 175.800 0.272 0.000 1.117 282 F CA -0.356 57.765 58.000 0.201 0.000 1.037 282 F CB 1.351 40.434 39.000 0.137 0.000 1.192 282 F HN 0.581 nan 8.300 nan 0.000 0.452 283 T N -2.127 112.644 114.554 0.362 0.000 2.885 283 T HA 0.344 4.693 4.350 -0.002 0.000 0.285 283 T C 0.863 175.580 174.700 0.029 0.000 1.019 283 T CA -0.360 61.858 62.100 0.196 0.000 1.010 283 T CB 1.736 70.654 68.868 0.084 0.000 1.022 283 T HN 0.511 nan 8.240 nan 0.000 0.466 284 S N 0.349 115.828 115.700 -0.369 0.000 2.414 284 S HA 0.090 4.559 4.470 -0.002 0.000 0.227 284 S C 0.044 174.327 174.600 -0.528 0.000 1.022 284 S CA -0.349 57.382 58.200 -0.782 0.000 0.958 284 S CB -0.576 61.967 63.200 -1.096 0.000 0.797 284 S HN 0.795 nan 8.310 nan 0.000 0.493 285 W N 2.000 123.204 121.300 -0.160 0.000 2.781 285 W HA 0.613 5.272 4.660 -0.002 0.000 0.345 285 W C 0.077 176.572 176.519 -0.040 0.000 1.085 285 W CA -1.015 56.278 57.345 -0.087 0.000 1.198 285 W CB 1.651 31.018 29.460 -0.155 0.000 1.423 285 W HN 0.116 nan 8.180 nan 0.000 0.532 286 S N 2.374 118.274 115.700 0.334 0.000 2.593 286 S HA 0.411 4.880 4.470 -0.002 0.000 0.269 286 S C -2.213 172.486 174.600 0.165 0.000 1.334 286 S CA -1.199 57.123 58.200 0.203 0.000 1.015 286 S CB 0.539 63.853 63.200 0.190 0.000 0.912 286 S HN 0.193 nan 8.310 nan 0.000 0.541 287 P HA 0.145 nan 4.420 nan 0.000 0.268 287 P C 0.643 177.991 177.300 0.081 0.000 1.205 287 P CA -0.558 62.570 63.100 0.046 0.000 0.771 287 P CB -0.131 31.595 31.700 0.044 0.000 0.858 288 C N 3.066 122.356 119.300 -0.018 0.000 2.705 288 C HA 0.221 4.680 4.460 -0.002 0.000 0.365 288 C C 2.209 177.095 174.990 -0.172 0.000 1.353 288 C CA -0.430 58.529 59.018 -0.098 0.000 2.339 288 C CB -1.407 26.082 27.740 -0.418 0.000 2.576 288 C HN 0.648 nan 8.230 nan 0.000 0.716 289 F N 0.961 120.994 119.950 0.137 0.000 2.087 289 F HA -0.098 4.430 4.527 0.001 0.000 0.299 289 F C 2.588 178.433 175.800 0.075 0.000 1.100 289 F CA 1.867 59.916 58.000 0.080 0.000 1.226 289 F CB -1.699 37.333 39.000 0.053 0.000 0.983 289 F HN 0.637 nan 8.300 nan 0.000 0.479 290 S N -0.200 115.500 115.700 -0.001 0.000 2.368 290 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 290 S C 2.013 176.626 174.600 0.021 0.000 1.029 290 S CA 1.360 59.610 58.200 0.083 0.000 0.988 290 S CB -0.974 62.247 63.200 0.035 0.000 0.838 290 S HN 0.530 nan 8.310 nan 0.000 0.462 291 C N 1.642 120.925 119.300 -0.028 0.000 2.446 291 C HA 0.295 4.754 4.460 -0.002 0.000 0.279 291 C C 3.023 178.038 174.990 0.042 0.000 1.366 291 C CA 0.276 59.300 59.018 0.010 0.000 1.763 291 C CB -1.576 26.173 27.740 0.016 0.000 1.929 291 C HN 0.726 nan 8.230 nan 0.000 0.509 292 A N 1.503 124.354 122.820 0.051 0.000 1.898 292 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 292 A C 2.212 179.844 177.584 0.080 0.000 1.181 292 A CA 1.862 53.942 52.037 0.073 0.000 0.620 292 A CB -0.712 18.339 19.000 0.085 0.000 0.819 292 A HN 0.822 nan 8.150 nan 0.000 0.442 293 Q N -1.002 118.849 119.800 0.085 0.000 2.119 293 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 293 Q C 1.744 177.789 176.000 0.074 0.000 0.972 293 Q CA 1.633 57.484 55.803 0.079 0.000 0.847 293 Q CB -0.348 28.441 28.738 0.086 0.000 0.903 293 Q HN 0.493 nan 8.270 nan 0.000 0.433 294 E N 1.068 121.309 120.200 0.069 0.000 2.077 294 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 294 E C 1.974 178.635 176.600 0.101 0.000 0.989 294 E CA 1.745 58.184 56.400 0.066 0.000 0.800 294 E CB -0.132 29.588 29.700 0.035 0.000 0.746 294 E HN 0.477 nan 8.360 nan 0.000 0.452 295 M N -0.715 118.951 119.600 0.110 0.000 2.175 295 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 295 M C 2.283 178.696 176.300 0.188 0.000 1.063 295 M CA 1.433 56.835 55.300 0.171 0.000 1.119 295 M CB -0.197 32.498 32.600 0.158 0.000 1.377 295 M HN 0.155 nan 8.290 nan 0.000 0.415 296 A N 0.577 123.468 122.820 0.119 0.000 1.933 296 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 296 A C 2.176 179.800 177.584 0.067 0.000 1.175 296 A CA 1.864 53.949 52.037 0.081 0.000 0.628 296 A CB -0.634 18.401 19.000 0.059 0.000 0.814 296 A HN 0.441 nan 8.150 nan 0.000 0.444 297 K N -1.299 119.151 120.400 0.083 0.000 2.009 297 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 297 K C 1.825 178.476 176.600 0.084 0.000 1.049 297 K CA 1.874 58.205 56.287 0.072 0.000 0.929 297 K CB -0.409 32.139 32.500 0.082 0.000 0.714 297 K HN 0.398 nan 8.250 nan 0.000 0.440 298 F N 2.452 122.398 119.950 -0.006 0.000 2.065 298 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 298 F C 1.884 177.674 175.800 -0.017 0.000 1.112 298 F CA 2.134 60.122 58.000 -0.020 0.000 1.212 298 F CB -0.505 38.476 39.000 -0.031 0.000 0.975 298 F HN 0.161 nan 8.300 nan 0.000 0.476 299 I N -1.968 118.468 120.570 -0.222 0.000 2.394 299 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 299 I C 2.145 178.121 176.117 -0.235 0.000 1.136 299 I CA 1.612 62.717 61.300 -0.325 0.000 1.425 299 I CB -1.010 36.941 38.000 -0.082 0.000 1.079 299 I HN 0.047 nan 8.210 nan 0.000 0.425 300 S N 1.304 116.923 115.700 -0.134 0.000 2.383 300 S HA -0.052 4.417 4.470 -0.002 0.000 0.227 300 S C 1.810 176.335 174.600 -0.126 0.000 1.026 300 S CA 1.282 59.421 58.200 -0.102 0.000 0.981 300 S CB -0.201 62.970 63.200 -0.048 0.000 0.818 300 S HN 0.523 nan 8.310 nan 0.000 0.472 301 K N 0.486 120.800 120.400 -0.143 0.000 2.404 301 K HA 0.216 4.535 4.320 -0.002 0.000 0.194 301 K C 0.768 177.259 176.600 -0.182 0.000 1.023 301 K CA 0.246 56.459 56.287 -0.123 0.000 1.094 301 K CB 0.095 32.559 32.500 -0.060 0.000 0.841 301 K HN 0.185 nan 8.250 nan 0.000 0.523 302 N N 0.412 118.933 118.700 -0.298 0.000 2.545 302 N HA 0.016 4.755 4.740 -0.002 0.000 0.190 302 N C 0.469 175.789 175.510 -0.316 0.000 1.043 302 N CA 0.289 53.141 53.050 -0.329 0.000 0.879 302 N CB 0.370 38.507 38.487 -0.582 0.000 1.210 302 N HN -0.043 nan 8.380 nan 0.000 0.437 303 K N -0.854 119.364 120.400 -0.302 0.000 3.870 303 K HA -0.277 4.042 4.320 -0.002 0.000 0.370 303 K C -0.099 176.349 176.600 -0.252 0.000 0.607 303 K CA 1.626 57.735 56.287 -0.296 0.000 1.617 303 K CB -1.196 31.078 32.500 -0.377 0.000 1.221 303 K HN 0.356 nan 8.250 nan 0.000 0.485 304 H N -0.179 118.849 119.070 -0.070 0.000 2.555 304 H HA 0.256 4.811 4.556 -0.001 0.000 0.283 304 H C -0.499 174.858 175.328 0.049 0.000 1.037 304 H CA 0.850 56.895 56.048 -0.005 0.000 1.169 304 H CB 0.237 30.016 29.762 0.029 0.000 1.375 304 H HN -0.063 nan 8.280 nan 0.000 0.582 305 V N 1.196 121.145 119.914 0.059 0.000 2.482 305 V HA 0.149 4.268 4.120 -0.002 0.000 0.295 305 V C -0.021 176.106 176.094 0.056 0.000 1.026 305 V CA -0.763 61.591 62.300 0.089 0.000 0.856 305 V CB 1.995 33.820 31.823 0.004 0.000 1.001 305 V HN 0.132 nan 8.190 nan 0.000 0.424 306 S N 5.834 121.599 115.700 0.107 0.000 2.399 306 S HA 0.505 4.974 4.470 -0.002 0.000 0.301 306 S C -0.394 174.275 174.600 0.114 0.000 1.093 306 S CA -0.285 57.965 58.200 0.082 0.000 1.077 306 S CB 0.750 63.996 63.200 0.078 0.000 0.980 306 S HN 0.542 nan 8.310 nan 0.000 0.494 307 L N 4.686 125.968 121.223 0.099 0.000 2.264 307 L HA 0.515 4.854 4.340 -0.002 0.000 0.289 307 L C -0.994 175.894 176.870 0.029 0.000 1.044 307 L CA -0.240 54.670 54.840 0.116 0.000 0.807 307 L CB 0.254 42.412 42.059 0.166 0.000 1.192 307 L HN 0.687 nan 8.230 nan 0.000 0.425 308 C N 6.496 125.795 119.300 -0.001 0.000 2.301 308 C HA 0.579 5.038 4.460 -0.002 0.000 0.323 308 C C -0.275 174.588 174.990 -0.212 0.000 1.265 308 C CA -1.101 57.835 59.018 -0.137 0.000 1.503 308 C CB 0.356 28.044 27.740 -0.085 0.000 2.195 308 C HN 0.511 nan 8.230 nan 0.000 0.477 309 I N 3.464 123.851 120.570 -0.304 0.000 2.355 309 I HA 0.407 4.576 4.170 -0.002 0.000 0.288 309 I C -0.483 175.401 176.117 -0.389 0.000 0.999 309 I CA -0.549 60.603 61.300 -0.247 0.000 1.163 309 I CB 0.507 38.432 38.000 -0.125 0.000 1.316 309 I HN 0.498 nan 8.210 nan 0.000 0.454 310 F N 3.803 123.634 119.950 -0.200 0.000 2.427 310 F HA 0.422 4.949 4.527 -0.000 0.000 0.346 310 F C 0.819 176.619 175.800 0.000 0.000 1.120 310 F CA -0.439 57.498 58.000 -0.106 0.000 1.033 310 F CB 1.907 40.825 39.000 -0.136 0.000 1.126 310 F HN 0.310 nan 8.300 nan 0.000 0.462 311 T N 1.516 116.177 114.554 0.178 0.000 2.885 311 T HA 0.636 4.985 4.350 -0.002 0.000 0.285 311 T C 0.648 175.441 174.700 0.155 0.000 1.019 311 T CA -0.201 61.992 62.100 0.156 0.000 1.010 311 T CB 1.608 70.545 68.868 0.115 0.000 1.022 311 T HN 0.680 nan 8.240 nan 0.000 0.466 312 A N 3.553 126.456 122.820 0.138 0.000 1.975 312 A HA 0.244 4.563 4.320 -0.002 0.000 0.215 312 A C 2.062 179.705 177.584 0.098 0.000 1.170 312 A CA 0.676 52.834 52.037 0.202 0.000 0.656 312 A CB -0.029 19.135 19.000 0.274 0.000 0.821 312 A HN 0.824 nan 8.150 nan 0.000 0.449 313 R N -2.146 118.330 120.500 -0.040 0.000 2.582 313 R HA 0.292 4.631 4.340 -0.002 0.000 0.285 313 R C -0.904 175.498 176.300 0.170 0.000 0.940 313 R CA -0.243 55.815 56.100 -0.070 0.000 1.072 313 R CB 1.116 31.080 30.300 -0.559 0.000 1.527 313 R HN 0.235 nan 8.270 nan 0.000 0.538 314 I N 1.877 122.608 120.570 0.268 0.000 7.989 314 I HA -0.332 3.837 4.170 -0.002 0.000 0.126 314 I C 0.733 177.158 176.117 0.513 0.000 1.847 314 I CA 0.531 62.024 61.300 0.321 0.000 2.041 314 I CB -1.580 36.540 38.000 0.200 0.000 3.747 314 I HN 0.319 nan 8.210 nan 0.000 0.170 315 Y N 5.883 126.370 120.300 0.311 0.000 2.060 315 Y HA -0.194 4.357 4.550 0.001 0.000 0.276 315 Y C 1.365 177.260 175.900 -0.008 0.000 1.127 315 Y CA 1.699 59.824 58.100 0.042 0.000 1.104 315 Y CB 0.179 38.572 38.460 -0.112 0.000 0.983 315 Y HN 0.761 nan 8.280 nan 0.000 0.483 316 D N 1.323 121.588 120.400 -0.224 0.000 3.617 316 D HA -0.176 4.463 4.640 -0.002 0.000 0.226 316 D C -0.299 175.706 176.300 -0.491 0.000 1.125 316 D CA 0.951 54.790 54.000 -0.269 0.000 1.083 316 D CB -0.723 40.038 40.800 -0.066 0.000 0.833 316 D HN 0.722 nan 8.370 nan 0.000 0.399 317 D N 2.838 122.868 120.400 -0.617 0.000 2.336 317 D HA -0.080 4.559 4.640 -0.002 0.000 0.229 317 D C 1.037 177.231 176.300 -0.178 0.000 1.061 317 D CA 0.648 54.392 54.000 -0.426 0.000 0.875 317 D CB -0.117 40.522 40.800 -0.267 0.000 0.904 317 D HN 0.754 nan 8.370 nan 0.000 0.525 318 Q N -1.873 117.844 119.800 -0.140 0.000 2.305 318 Q HA -0.194 4.145 4.340 -0.002 0.000 0.203 318 Q C 1.086 177.048 176.000 -0.064 0.000 0.663 318 Q CA 1.318 57.075 55.803 -0.075 0.000 1.389 318 Q CB -1.698 27.005 28.738 -0.058 0.000 1.566 318 Q HN 0.520 nan 8.270 nan 0.000 0.755 319 G N -0.040 108.715 108.800 -0.076 0.000 2.606 319 G HA2 0.106 4.065 3.960 -0.002 0.000 0.213 319 G HA3 0.106 4.065 3.960 -0.002 0.000 0.213 319 G C 0.653 175.503 174.900 -0.084 0.000 2.020 319 G CA 0.321 45.365 45.100 -0.093 0.000 0.814 319 G HN 0.127 nan 8.290 nan 0.000 0.685 320 R N -1.102 119.324 120.500 -0.123 0.000 2.312 320 R HA 0.194 4.533 4.340 -0.002 0.000 0.205 320 R C 2.269 178.642 176.300 0.123 0.000 0.904 320 R CA -0.038 56.019 56.100 -0.071 0.000 1.052 320 R CB -0.177 29.959 30.300 -0.273 0.000 1.014 320 R HN 0.397 nan 8.270 nan 0.000 0.503 321 C N 0.631 120.043 119.300 0.187 0.000 2.413 321 C HA -0.124 4.335 4.460 -0.002 0.000 0.276 321 C C 2.403 177.451 174.990 0.096 0.000 1.236 321 C CA 0.857 59.982 59.018 0.179 0.000 1.735 321 C CB -0.615 27.146 27.740 0.035 0.000 2.031 321 C HN 0.547 nan 8.230 nan 0.000 0.474 322 Q N 0.240 120.069 119.800 0.048 0.000 2.096 322 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 322 Q C 2.227 178.253 176.000 0.042 0.000 0.982 322 Q CA 1.760 57.584 55.803 0.036 0.000 0.850 322 Q CB -0.361 28.387 28.738 0.016 0.000 0.901 322 Q HN 0.746 nan 8.270 nan 0.000 0.422 323 E N -0.007 120.219 120.200 0.043 0.000 2.110 323 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 323 E C 2.018 178.655 176.600 0.062 0.000 0.988 323 E CA 1.031 57.456 56.400 0.041 0.000 0.804 323 E CB -0.163 29.553 29.700 0.028 0.000 0.745 323 E HN 0.403 nan 8.360 nan 0.000 0.458 324 G N 1.511 110.370 108.800 0.098 0.000 2.446 324 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 324 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 324 G C 1.610 176.558 174.900 0.079 0.000 1.168 324 G CA 0.813 45.979 45.100 0.111 0.000 0.771 324 G HN 0.207 nan 8.290 nan 0.000 0.551 325 L N -0.269 120.996 121.223 0.071 0.000 2.046 325 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 325 L C 3.153 180.045 176.870 0.036 0.000 1.077 325 L CA 1.074 55.945 54.840 0.051 0.000 0.747 325 L CB -0.443 41.646 42.059 0.050 0.000 0.896 325 L HN 0.160 nan 8.230 nan 0.000 0.432 326 R N -0.505 120.016 120.500 0.034 0.000 2.096 326 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 326 R C 2.284 178.598 176.300 0.024 0.000 1.127 326 R CA 1.780 57.895 56.100 0.024 0.000 0.968 326 R CB -0.584 29.729 30.300 0.022 0.000 0.861 326 R HN 0.366 nan 8.270 nan 0.000 0.440 327 T N 1.607 116.181 114.554 0.033 0.000 2.777 327 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 327 T C 1.853 176.572 174.700 0.032 0.000 1.040 327 T CA 0.754 62.874 62.100 0.034 0.000 1.141 327 T CB -0.074 68.821 68.868 0.046 0.000 0.868 327 T HN 0.144 nan 8.240 nan 0.000 0.444 328 L N 0.521 121.766 121.223 0.037 0.000 2.046 328 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 328 L C 2.889 179.768 176.870 0.017 0.000 1.077 328 L CA 1.305 56.166 54.840 0.034 0.000 0.747 328 L CB -0.529 41.553 42.059 0.039 0.000 0.896 328 L HN 0.277 nan 8.230 nan 0.000 0.432 329 A N -0.618 122.208 122.820 0.009 0.000 1.930 329 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 329 A C 2.138 179.721 177.584 -0.002 0.000 1.175 329 A CA 1.748 53.783 52.037 -0.003 0.000 0.627 329 A CB -0.487 18.511 19.000 -0.005 0.000 0.815 329 A HN 0.507 nan 8.150 nan 0.000 0.443 330 E N -0.089 120.114 120.200 0.004 0.000 2.110 330 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 330 E C 1.879 178.478 176.600 -0.003 0.000 0.988 330 E CA 0.977 57.377 56.400 0.001 0.000 0.804 330 E CB -0.230 29.473 29.700 0.006 0.000 0.745 330 E HN 0.552 nan 8.360 nan 0.000 0.458 331 A N -0.375 122.446 122.820 0.002 0.000 2.209 331 A HA 0.142 4.461 4.320 -0.002 0.000 0.212 331 A C 1.793 179.369 177.584 -0.013 0.000 1.158 331 A CA 1.181 53.216 52.037 -0.004 0.000 0.742 331 A CB -0.415 18.591 19.000 0.009 0.000 0.790 331 A HN 0.513 nan 8.150 nan 0.000 0.472 332 G N -2.412 106.382 108.800 -0.011 0.000 2.195 332 G HA2 0.127 4.086 3.960 -0.002 0.000 0.224 332 G HA3 0.127 4.086 3.960 -0.002 0.000 0.224 332 G C 0.449 175.340 174.900 -0.015 0.000 0.990 332 G CA 0.148 45.238 45.100 -0.017 0.000 0.639 332 G HN 1.573 nan 8.290 nan 0.000 0.514 333 A N 0.450 123.266 122.820 -0.007 0.000 2.477 333 A HA 0.539 4.858 4.320 -0.002 0.000 0.246 333 A C 0.640 178.197 177.584 -0.045 0.000 1.078 333 A CA 0.885 52.916 52.037 -0.011 0.000 0.770 333 A CB 0.338 19.343 19.000 0.010 0.000 1.011 333 A HN 0.592 nan 8.150 nan 0.000 0.494 334 K N 2.835 123.188 120.400 -0.078 0.000 2.285 334 K HA 0.445 4.764 4.320 -0.002 0.000 0.286 334 K C -1.132 175.340 176.600 -0.213 0.000 1.072 334 K CA -0.033 56.171 56.287 -0.137 0.000 0.913 334 K CB 0.101 32.504 32.500 -0.162 0.000 1.067 334 K HN 0.627 nan 8.250 nan 0.000 0.479 335 I N 3.034 123.500 120.570 -0.174 0.000 2.362 335 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 335 I C -0.126 175.871 176.117 -0.201 0.000 0.994 335 I CA -0.456 60.735 61.300 -0.182 0.000 1.158 335 I CB 1.805 39.757 38.000 -0.079 0.000 1.315 335 I HN 0.534 nan 8.210 nan 0.000 0.451 336 S N 6.734 122.258 115.700 -0.293 0.000 2.651 336 S HA 0.657 5.126 4.470 -0.002 0.000 0.279 336 S C -1.003 173.580 174.600 -0.029 0.000 1.148 336 S CA -0.699 57.388 58.200 -0.190 0.000 0.837 336 S CB 1.610 64.621 63.200 -0.316 0.000 1.138 336 S HN 0.351 nan 8.310 nan 0.000 0.478 337 I N 2.911 123.532 120.570 0.085 0.000 2.385 337 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 337 I C 0.468 176.703 176.117 0.196 0.000 0.988 337 I CA -0.479 60.905 61.300 0.141 0.000 1.265 337 I CB 1.159 39.237 38.000 0.131 0.000 1.388 337 I HN 0.776 nan 8.210 nan 0.000 0.480 338 M N 5.516 125.185 119.600 0.115 0.000 2.238 338 M HA 0.116 4.595 4.480 -0.002 0.000 0.350 338 M C 0.578 176.770 176.300 -0.180 0.000 1.321 338 M CA 0.373 55.575 55.300 -0.163 0.000 1.097 338 M CB 0.421 32.641 32.600 -0.632 0.000 1.713 338 M HN 0.730 nan 8.290 nan 0.000 0.455 339 T N -0.618 113.856 114.554 -0.133 0.000 2.804 339 T HA 0.247 4.596 4.350 -0.002 0.000 0.272 339 T C 0.682 175.500 174.700 0.196 0.000 0.986 339 T CA -0.725 61.448 62.100 0.122 0.000 0.999 339 T CB 0.445 69.398 68.868 0.142 0.000 1.307 339 T HN 0.663 nan 8.240 nan 0.000 0.586 340 Y N 1.075 121.500 120.300 0.210 0.000 2.139 340 Y HA -0.209 4.340 4.550 -0.002 0.000 0.282 340 Y C 2.702 178.649 175.900 0.079 0.000 1.179 340 Y CA 2.442 60.663 58.100 0.201 0.000 1.161 340 Y CB -0.915 37.605 38.460 0.101 0.000 0.970 340 Y HN 0.610 nan 8.280 nan 0.000 0.511 341 S N -0.011 115.682 115.700 -0.011 0.000 2.356 341 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 341 S C 1.698 176.139 174.600 -0.265 0.000 1.032 341 S CA 1.608 59.724 58.200 -0.140 0.000 1.005 341 S CB -0.280 62.904 63.200 -0.026 0.000 0.867 341 S HN 0.516 nan 8.310 nan 0.000 0.449 342 E N 0.707 120.732 120.200 -0.292 0.000 2.072 342 E HA 0.025 4.374 4.350 -0.002 0.000 0.191 342 E C 1.664 178.016 176.600 -0.415 0.000 0.985 342 E CA 0.890 57.073 56.400 -0.362 0.000 0.801 342 E CB -0.370 29.120 29.700 -0.351 0.000 0.750 342 E HN 0.559 nan 8.360 nan 0.000 0.452 343 F N 1.144 120.919 119.950 -0.291 0.000 2.102 343 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 343 F C 2.373 177.631 175.800 -0.903 0.000 1.105 343 F CA 1.164 58.929 58.000 -0.392 0.000 1.239 343 F CB -0.119 38.682 39.000 -0.333 0.000 0.991 343 F HN -0.047 nan 8.300 nan 0.000 0.474 344 K N -0.228 119.568 120.400 -1.007 0.000 2.026 344 K HA -0.270 4.048 4.320 -0.002 0.000 0.208 344 K C 2.050 178.338 176.600 -0.520 0.000 1.048 344 K CA 1.835 57.489 56.287 -1.056 0.000 0.929 344 K CB -0.399 31.596 32.500 -0.841 0.000 0.713 344 K HN 0.271 nan 8.250 nan 0.000 0.439 345 H N 0.338 119.115 119.070 -0.489 0.000 2.289 345 H HA -0.180 4.375 4.556 -0.002 0.000 0.296 345 H C 2.037 177.093 175.328 -0.454 0.000 1.091 345 H CA 2.646 58.446 56.048 -0.413 0.000 1.274 345 H CB -0.538 28.974 29.762 -0.418 0.000 1.364 345 H HN 0.318 nan 8.280 nan 0.000 0.490 346 C N 0.203 119.180 119.300 -0.538 0.000 2.413 346 C HA -0.167 4.292 4.460 -0.002 0.000 0.276 346 C C 2.727 177.376 174.990 -0.568 0.000 1.248 346 C CA 0.735 59.467 59.018 -0.477 0.000 1.742 346 C CB -1.524 25.927 27.740 -0.482 0.000 2.017 346 C HN 0.802 nan 8.230 nan 0.000 0.481 347 W N 2.269 123.039 121.300 -0.883 0.000 2.335 347 W HA -0.147 4.512 4.660 -0.002 0.000 0.311 347 W C 1.573 177.816 176.519 -0.460 0.000 1.213 347 W CA 1.980 58.810 57.345 -0.858 0.000 1.274 347 W CB -0.584 28.466 29.460 -0.684 0.000 1.148 347 W HN 0.377 nan 8.180 nan 0.000 0.498 348 D N -0.637 119.608 120.400 -0.259 0.000 2.269 348 D HA -0.089 4.550 4.640 -0.002 0.000 0.208 348 D C 1.992 178.083 176.300 -0.348 0.000 0.963 348 D CA 1.760 55.621 54.000 -0.232 0.000 0.864 348 D CB -0.323 40.341 40.800 -0.226 0.000 0.936 348 D HN 0.146 nan 8.370 nan 0.000 0.505 349 T N -1.156 113.033 114.554 -0.609 0.000 3.042 349 T HA 0.123 4.472 4.350 -0.002 0.000 0.245 349 T C 1.194 175.322 174.700 -0.954 0.000 1.029 349 T CA 0.144 61.734 62.100 -0.850 0.000 1.120 349 T CB 0.137 68.272 68.868 -1.222 0.000 0.917 349 T HN 0.069 nan 8.240 nan 0.000 0.467 350 F N 0.976 120.630 119.950 -0.493 0.000 2.706 350 F HA 0.413 4.939 4.527 -0.001 0.000 0.313 350 F C 0.156 175.596 175.800 -0.600 0.000 1.096 350 F CA -0.416 57.297 58.000 -0.479 0.000 1.219 350 F CB 0.854 39.577 39.000 -0.461 0.000 1.051 350 F HN -0.148 nan 8.300 nan 0.000 0.568 351 V N 0.191 119.754 119.914 -0.585 0.000 2.581 351 V HA 0.174 4.293 4.120 -0.002 0.000 0.303 351 V C -0.258 175.395 176.094 -0.735 0.000 1.041 351 V CA -0.923 60.940 62.300 -0.729 0.000 0.907 351 V CB 1.823 32.958 31.823 -1.146 0.000 0.994 351 V HN -0.103 nan 8.190 nan 0.000 0.442 352 D N 2.632 122.688 120.400 -0.572 0.000 2.671 352 D HA 0.021 4.660 4.640 -0.002 0.000 0.228 352 D C 1.561 177.546 176.300 -0.525 0.000 1.102 352 D CA -0.063 53.631 54.000 -0.511 0.000 1.044 352 D CB -0.025 40.601 40.800 -0.290 0.000 1.113 352 D HN 0.801 nan 8.370 nan 0.000 0.480 353 H N 1.085 119.844 119.070 -0.518 0.000 2.546 353 H HA -0.029 4.526 4.556 -0.002 0.000 0.277 353 H C 0.270 175.528 175.328 -0.117 0.000 1.004 353 H CA 0.425 56.215 56.048 -0.429 0.000 1.231 353 H CB -0.068 29.384 29.762 -0.515 0.000 1.382 353 H HN 0.351 nan 8.280 nan 0.000 0.580 354 Q N 0.091 119.804 119.800 -0.145 0.000 2.480 354 Q HA -0.237 4.102 4.340 -0.002 0.000 0.265 354 Q C 1.075 177.160 176.000 0.142 0.000 1.072 354 Q CA 0.566 56.359 55.803 -0.016 0.000 1.018 354 Q CB -1.703 27.029 28.738 -0.011 0.000 1.433 354 Q HN 0.934 nan 8.270 nan 0.000 0.513 355 G N -1.847 107.192 108.800 0.399 0.000 2.213 355 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.226 355 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.226 355 G C 0.261 175.263 174.900 0.169 0.000 0.992 355 G CA -0.171 45.082 45.100 0.254 0.000 0.632 355 G HN 0.442 nan 8.290 nan 0.000 0.511 356 C N 3.414 122.863 119.300 0.248 0.000 2.627 356 C HA 0.496 4.955 4.460 -0.002 0.000 0.404 356 C C -0.993 174.155 174.990 0.265 0.000 1.340 356 C CA -0.999 58.161 59.018 0.237 0.000 1.758 356 C CB 0.355 28.288 27.740 0.321 0.000 2.501 356 C HN 0.397 nan 8.230 nan 0.000 0.588 357 P HA 0.054 nan 4.420 nan 0.000 0.271 357 P C -0.323 176.876 177.300 -0.168 0.000 1.233 357 P CA -0.374 62.733 63.100 0.011 0.000 0.789 357 P CB 0.346 32.024 31.700 -0.037 0.000 0.951 358 F N 1.621 121.250 119.950 -0.535 0.000 2.495 358 F HA 0.157 4.683 4.527 -0.002 0.000 0.365 358 F C 0.110 175.563 175.800 -0.580 0.000 1.090 358 F CA 0.280 57.651 58.000 -1.047 0.000 1.235 358 F CB 0.224 38.745 39.000 -0.799 0.000 1.119 358 F HN 0.215 nan 8.300 nan 0.000 0.562 359 Q N 7.709 126.673 119.800 -1.394 0.000 2.401 359 Q HA 0.343 4.682 4.340 -0.002 0.000 0.260 359 Q C -2.392 172.882 176.000 -1.210 0.000 1.034 359 Q CA -2.098 53.121 55.803 -0.973 0.000 0.737 359 Q CB 1.387 29.811 28.738 -0.524 0.000 1.227 359 Q HN 0.445 nan 8.270 nan 0.000 0.488 360 P HA -0.051 nan 4.420 nan 0.000 0.267 360 P C -1.020 175.963 177.300 -0.529 0.000 1.205 360 P CA -0.275 62.247 63.100 -0.963 0.000 0.765 360 P CB 0.202 31.600 31.700 -0.504 0.000 0.828 361 W N 1.992 123.143 121.300 -0.247 0.000 2.150 361 W HA 0.253 4.911 4.660 -0.002 0.000 0.341 361 W C -0.145 176.296 176.519 -0.130 0.000 1.276 361 W CA -0.701 56.545 57.345 -0.165 0.000 1.238 361 W CB -0.394 28.987 29.460 -0.131 0.000 1.128 361 W HN 0.270 nan 8.180 nan 0.000 0.581 362 D N 1.337 121.806 120.400 0.114 0.000 2.443 362 D HA 0.231 4.870 4.640 -0.002 0.000 0.239 362 D C 1.296 177.620 176.300 0.041 0.000 1.136 362 D CA 2.011 56.022 54.000 0.018 0.000 0.879 362 D CB 1.105 41.907 40.800 0.004 0.000 1.195 362 D HN 0.951 nan 8.370 nan 0.000 0.443 363 G N 1.817 110.563 108.800 -0.090 0.000 2.179 363 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 363 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 363 G C 1.053 175.801 174.900 -0.253 0.000 0.977 363 G CA 0.513 45.458 45.100 -0.259 0.000 0.641 363 G HN 0.547 nan 8.290 nan 0.000 0.533 364 L N 0.262 121.440 121.223 -0.075 0.000 1.997 364 L HA -0.123 4.216 4.340 -0.002 0.000 0.216 364 L C 2.408 179.305 176.870 0.045 0.000 1.074 364 L CA 2.979 57.794 54.840 -0.043 0.000 0.763 364 L CB -0.299 41.420 42.059 -0.567 0.000 0.890 364 L HN 0.250 nan 8.230 nan 0.000 0.434 365 D N -0.539 119.848 120.400 -0.021 0.000 2.144 365 D HA -0.228 4.411 4.640 -0.002 0.000 0.199 365 D C 2.033 178.347 176.300 0.022 0.000 0.984 365 D CA 1.431 55.448 54.000 0.029 0.000 0.834 365 D CB 0.032 40.820 40.800 -0.019 0.000 0.955 365 D HN 0.517 nan 8.370 nan 0.000 0.465 366 E N -0.500 119.658 120.200 -0.071 0.000 2.031 366 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 366 E C 1.805 178.412 176.600 0.012 0.000 0.994 366 E CA 0.980 57.329 56.400 -0.085 0.000 0.800 366 E CB 0.088 29.664 29.700 -0.206 0.000 0.752 366 E HN 0.366 nan 8.360 nan 0.000 0.447 367 H N -0.206 118.916 119.070 0.087 0.000 2.357 367 H HA -0.064 4.491 4.556 -0.002 0.000 0.301 367 H C 2.389 177.799 175.328 0.137 0.000 1.082 367 H CA 1.402 57.509 56.048 0.098 0.000 1.342 367 H CB -0.743 29.089 29.762 0.117 0.000 1.389 367 H HN 0.170 nan 8.280 nan 0.000 0.511 368 S N 0.273 116.155 115.700 0.304 0.000 2.370 368 S HA -0.240 4.229 4.470 -0.002 0.000 0.226 368 S C 2.171 176.880 174.600 0.182 0.000 1.033 368 S CA 1.844 60.208 58.200 0.273 0.000 1.011 368 S CB -0.070 63.316 63.200 0.310 0.000 0.852 368 S HN 0.560 nan 8.310 nan 0.000 0.457 369 Q N 0.092 119.975 119.800 0.138 0.000 2.046 369 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 369 Q C 1.869 177.927 176.000 0.096 0.000 0.975 369 Q CA 2.071 57.933 55.803 0.099 0.000 0.836 369 Q CB -0.435 28.343 28.738 0.066 0.000 0.896 369 Q HN 0.699 nan 8.270 nan 0.000 0.428 370 D N -0.133 120.332 120.400 0.108 0.000 2.097 370 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 370 D C 1.996 178.357 176.300 0.101 0.000 0.989 370 D CA 1.280 55.339 54.000 0.099 0.000 0.827 370 D CB -0.169 40.700 40.800 0.115 0.000 0.966 370 D HN 0.314 nan 8.370 nan 0.000 0.456 371 L N 0.008 121.306 121.223 0.125 0.000 2.079 371 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 371 L C 2.586 179.518 176.870 0.102 0.000 1.081 371 L CA 1.057 55.968 54.840 0.118 0.000 0.752 371 L CB -0.391 41.753 42.059 0.143 0.000 0.896 371 L HN 0.061 nan 8.230 nan 0.000 0.433 372 S N -0.069 115.693 115.700 0.103 0.000 2.370 372 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 372 S C 2.020 176.660 174.600 0.067 0.000 1.033 372 S CA 1.275 59.526 58.200 0.085 0.000 1.011 372 S CB -0.618 62.635 63.200 0.088 0.000 0.852 372 S HN 0.631 nan 8.310 nan 0.000 0.457 373 G N 1.593 110.432 108.800 0.065 0.000 2.408 373 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 373 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 373 G C 1.495 176.425 174.900 0.049 0.000 1.150 373 G CA 0.308 45.440 45.100 0.052 0.000 0.776 373 G HN 0.413 nan 8.290 nan 0.000 0.542 374 R N -0.670 119.865 120.500 0.057 0.000 2.073 374 R HA 0.069 4.408 4.340 -0.002 0.000 0.229 374 R C 2.413 178.743 176.300 0.051 0.000 1.120 374 R CA 0.924 57.056 56.100 0.054 0.000 0.967 374 R CB -0.486 29.853 30.300 0.064 0.000 0.862 374 R HN 0.361 nan 8.270 nan 0.000 0.436 375 L N 1.338 122.594 121.223 0.055 0.000 2.056 375 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 375 L C 2.371 179.262 176.870 0.035 0.000 1.078 375 L CA 1.705 56.573 54.840 0.048 0.000 0.749 375 L CB -0.486 41.603 42.059 0.051 0.000 0.901 375 L HN 0.000 nan 8.230 nan 0.000 0.433 376 R N -0.379 120.142 120.500 0.035 0.000 2.105 376 R HA -0.146 4.193 4.340 -0.002 0.000 0.239 376 R C 1.976 178.291 176.300 0.025 0.000 1.135 376 R CA 1.405 57.522 56.100 0.027 0.000 0.967 376 R CB -0.288 30.029 30.300 0.029 0.000 0.861 376 R HN 0.531 nan 8.270 nan 0.000 0.442 377 A N 0.729 123.566 122.820 0.028 0.000 1.929 377 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 377 A C 2.156 179.753 177.584 0.022 0.000 1.176 377 A CA 0.785 52.837 52.037 0.024 0.000 0.628 377 A CB -0.273 18.742 19.000 0.026 0.000 0.816 377 A HN 0.294 nan 8.150 nan 0.000 0.444 378 I N -0.630 119.956 120.570 0.026 0.000 2.179 378 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 378 I C 2.192 178.321 176.117 0.021 0.000 1.088 378 I CA 0.838 62.153 61.300 0.024 0.000 1.357 378 I CB -0.228 37.790 38.000 0.031 0.000 1.051 378 I HN 0.213 nan 8.210 nan 0.000 0.409 379 L N -0.428 120.807 121.223 0.020 0.000 2.027 379 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 379 L C 1.116 177.993 176.870 0.013 0.000 1.074 379 L CA 1.715 56.564 54.840 0.015 0.000 0.745 379 L CB -0.820 41.246 42.059 0.011 0.000 0.898 379 L HN 0.317 nan 8.230 nan 0.000 0.433 380 Q N 0.000 119.808 119.800 0.013 0.000 2.315 380 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 380 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 380 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 380 Q HN 0.000 nan 8.270 nan 0.000 0.481