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 3iqs_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 0.000 176.171 176.300 -0.216 0.000 1.140 197 M CA 0.000 55.084 55.300 -0.361 0.000 0.988 197 M CB 0.000 32.184 32.600 -0.694 0.000 1.302 198 D N 5.021 125.369 120.400 -0.087 0.000 2.382 198 D HA 0.210 4.849 4.640 -0.002 0.000 0.245 198 D C -2.290 173.991 176.300 -0.031 0.000 1.120 198 D CA -1.120 52.842 54.000 -0.063 0.000 0.890 198 D CB 0.905 41.706 40.800 0.001 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 -1.474 175.989 177.300 0.272 0.000 1.157 199 P CA 1.717 64.892 63.100 0.126 0.000 0.880 199 P CB -0.831 30.963 31.700 0.157 0.000 0.791 200 P HA -0.142 nan 4.420 nan 0.000 0.215 200 P C 1.498 178.899 177.300 0.168 0.000 1.153 200 P CA 1.921 65.116 63.100 0.158 0.000 0.853 200 P CB -0.775 30.974 31.700 0.082 0.000 0.788 201 T N -0.668 113.958 114.554 0.121 0.000 2.708 201 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 201 T C 1.462 176.210 174.700 0.081 0.000 1.037 201 T CA 1.204 63.347 62.100 0.071 0.000 1.146 201 T CB -1.114 67.736 68.868 -0.030 0.000 0.865 201 T HN 0.031 nan 8.240 nan 0.000 0.435 202 F N 2.434 122.396 119.950 0.019 0.000 2.026 202 F HA -0.211 4.315 4.527 -0.002 0.000 0.296 202 F C 2.467 178.426 175.800 0.264 0.000 1.133 202 F CA 1.890 59.976 58.000 0.144 0.000 1.188 202 F CB -1.108 37.942 39.000 0.084 0.000 0.968 202 F HN 0.077 nan 8.300 nan 0.000 0.476 203 T N 0.791 115.470 114.554 0.208 0.000 2.720 203 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 203 T C 1.712 176.303 174.700 -0.182 0.000 1.037 203 T CA 1.729 63.838 62.100 0.014 0.000 1.144 203 T CB -0.942 68.070 68.868 0.240 0.000 0.864 203 T HN 0.402 nan 8.240 nan 0.000 0.444 204 F N 2.412 122.268 119.950 -0.156 0.000 2.146 204 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 204 F C 1.806 177.458 175.800 -0.247 0.000 1.096 204 F CA 1.079 58.968 58.000 -0.184 0.000 1.275 204 F CB -0.439 38.508 39.000 -0.088 0.000 1.008 204 F HN 0.073 nan 8.300 nan 0.000 0.480 205 N N -1.204 117.293 118.700 -0.338 0.000 2.333 205 N HA -0.030 4.709 4.740 -0.002 0.000 0.178 205 N C 1.111 176.220 175.510 -0.668 0.000 1.018 205 N CA 0.991 53.732 53.050 -0.515 0.000 0.882 205 N CB -0.229 38.053 38.487 -0.343 0.000 0.984 205 N HN 0.210 nan 8.380 nan 0.000 0.434 206 F N 0.454 120.070 119.950 -0.557 0.000 2.727 206 F HA 0.196 4.722 4.527 -0.002 0.000 0.302 206 F C 0.843 176.343 175.800 -0.501 0.000 1.097 206 F CA -0.447 57.301 58.000 -0.420 0.000 1.330 206 F CB -0.139 38.586 39.000 -0.458 0.000 1.084 206 F HN -0.022 nan 8.300 nan 0.000 0.578 207 N N 2.310 120.552 118.700 -0.764 0.000 2.412 207 N HA -0.128 4.611 4.740 -0.002 0.000 0.258 207 N C 0.341 175.503 175.510 -0.581 0.000 1.236 207 N CA 0.367 52.719 53.050 -1.163 0.000 0.882 207 N CB 0.399 38.216 38.487 -1.117 0.000 1.066 207 N HN 0.235 nan 8.380 nan 0.000 0.465 208 N N 2.188 120.732 118.700 -0.261 0.000 2.295 208 N HA 0.006 4.745 4.740 -0.002 0.000 0.221 208 N C -0.787 174.595 175.510 -0.214 0.000 1.129 208 N CA -0.081 52.952 53.050 -0.028 0.000 0.836 208 N CB -0.113 38.585 38.487 0.351 0.000 1.040 208 N HN 0.530 nan 8.380 nan 0.000 0.494 209 E N 1.463 121.425 120.200 -0.396 0.000 2.166 209 E HA 0.084 4.433 4.350 -0.002 0.000 0.279 209 E C -1.492 174.866 176.600 -0.404 0.000 1.095 209 E CA -1.743 54.286 56.400 -0.619 0.000 0.888 209 E CB 0.819 30.267 29.700 -0.421 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 -0.207 177.187 177.300 0.157 0.000 1.155 210 P CA 1.140 64.181 63.100 -0.098 0.000 0.890 210 P CB -0.012 31.622 31.700 -0.110 0.000 0.790 211 W N -0.561 120.687 121.300 -0.088 0.000 2.598 211 W HA -0.044 4.614 4.660 -0.003 0.000 0.334 211 W C 0.033 176.566 176.519 0.023 0.000 1.006 211 W CA -0.646 56.679 57.345 -0.034 0.000 1.121 211 W CB 0.030 29.453 29.460 -0.061 0.000 1.094 211 W HN -0.254 nan 8.180 nan 0.000 0.558 212 V N 6.338 126.424 119.914 0.286 0.000 2.112 212 V HA 0.161 4.280 4.120 -0.002 0.000 0.271 212 V C 0.538 176.643 176.094 0.017 0.000 1.465 212 V CA 0.058 62.493 62.300 0.226 0.000 1.419 212 V CB -0.162 31.758 31.823 0.161 0.000 1.409 212 V HN 0.362 nan 8.190 nan 0.000 0.495 213 R N 2.036 122.542 120.500 0.009 0.000 2.443 213 R HA 0.524 4.863 4.340 -0.002 0.000 0.287 213 R C 0.845 177.170 176.300 0.041 0.000 1.425 213 R CA 0.643 56.715 56.100 -0.046 0.000 1.300 213 R CB 0.973 31.197 30.300 -0.126 0.000 1.129 213 R HN 0.703 nan 8.270 nan 0.000 0.577 214 G N 3.102 111.882 108.800 -0.033 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 0.158 175.141 174.900 0.138 0.000 1.023 214 G CA -0.421 44.813 45.100 0.222 0.000 0.626 214 G HN 0.450 nan 8.290 nan 0.000 0.503 215 R N 1.390 121.837 120.500 -0.088 0.000 3.247 215 R HA 0.529 4.868 4.340 -0.002 0.000 0.212 215 R C 0.790 177.132 176.300 0.071 0.000 1.604 215 R CA 0.111 56.200 56.100 -0.020 0.000 1.279 215 R CB -0.478 29.719 30.300 -0.172 0.000 1.277 215 R HN 0.663 nan 8.270 nan 0.000 0.669 216 H N -1.159 118.053 119.070 0.238 0.000 2.553 216 H HA 0.162 4.717 4.556 -0.002 0.000 0.265 216 H C -0.035 175.338 175.328 0.075 0.000 0.964 216 H CA 0.134 56.248 56.048 0.110 0.000 1.156 216 H CB 0.483 30.294 29.762 0.082 0.000 1.411 216 H HN 0.402 nan 8.280 nan 0.000 0.558 217 E N 0.116 120.476 120.200 0.265 0.000 2.254 217 E HA 0.402 4.751 4.350 -0.002 0.000 0.258 217 E C -0.458 176.274 176.600 0.221 0.000 1.033 217 E CA -0.692 55.818 56.400 0.182 0.000 0.893 217 E CB 1.639 31.479 29.700 0.234 0.000 1.204 217 E HN -0.045 nan 8.360 nan 0.000 0.425 218 T N 1.406 116.008 114.554 0.081 0.000 2.906 218 T HA 0.308 4.657 4.350 -0.002 0.000 0.302 218 T C -1.411 173.289 174.700 -0.001 0.000 1.002 218 T CA -0.557 61.603 62.100 0.099 0.000 0.988 218 T CB 0.038 68.914 68.868 0.014 0.000 0.972 218 T HN 0.226 nan 8.240 nan 0.000 0.447 219 Y N 2.382 122.674 120.300 -0.013 0.000 2.310 219 Y HA 0.675 5.224 4.550 -0.002 0.000 0.326 219 Y C 0.081 176.090 175.900 0.183 0.000 1.151 219 Y CA -1.198 56.985 58.100 0.139 0.000 1.195 219 Y CB 1.188 39.797 38.460 0.249 0.000 1.210 219 Y HN 0.479 nan 8.280 nan 0.000 0.483 220 L N 3.483 124.936 121.223 0.383 0.000 2.441 220 L HA 0.599 4.938 4.340 -0.002 0.000 0.270 220 L C -1.638 175.403 176.870 0.285 0.000 0.973 220 L CA -0.314 54.694 54.840 0.281 0.000 0.842 220 L CB 0.646 42.774 42.059 0.116 0.000 1.239 220 L HN 0.710 nan 8.230 nan 0.000 0.406 221 C N 3.942 123.336 119.300 0.158 0.000 2.358 221 C HA 0.730 5.189 4.460 -0.002 0.000 0.342 221 C C -0.565 174.402 174.990 -0.038 0.000 1.234 221 C CA -0.664 58.167 59.018 -0.311 0.000 1.969 221 C CB 0.407 27.508 27.740 -1.064 0.000 2.346 221 C HN 0.714 nan 8.230 nan 0.000 0.525 222 Y N -0.647 119.665 120.300 0.020 0.000 2.512 222 Y HA 0.818 5.366 4.550 -0.002 0.000 0.348 222 Y C -0.632 175.502 175.900 0.390 0.000 0.990 222 Y CA -1.217 57.008 58.100 0.208 0.000 1.033 222 Y CB 0.912 39.522 38.460 0.250 0.000 1.259 222 Y HN 0.633 nan 8.280 nan 0.000 0.461 223 E N 1.908 122.407 120.200 0.499 0.000 2.293 223 E HA 0.644 4.993 4.350 -0.002 0.000 0.270 223 E C -1.655 175.106 176.600 0.269 0.000 0.879 223 E CA -1.224 55.401 56.400 0.375 0.000 0.756 223 E CB 3.257 33.205 29.700 0.414 0.000 1.208 223 E HN 0.543 nan 8.360 nan 0.000 0.428 224 V N 2.297 122.291 119.914 0.134 0.000 2.487 224 V HA 0.378 4.497 4.120 -0.002 0.000 0.298 224 V C -0.608 175.578 176.094 0.153 0.000 1.028 224 V CA -0.688 61.666 62.300 0.091 0.000 0.860 224 V CB 1.694 33.408 31.823 -0.181 0.000 0.991 224 V HN 0.667 nan 8.190 nan 0.000 0.427 225 E N 2.855 123.194 120.200 0.231 0.000 2.246 225 E HA 0.453 4.802 4.350 -0.002 0.000 0.266 225 E C -0.667 176.079 176.600 0.243 0.000 0.880 225 E CA -0.800 55.726 56.400 0.210 0.000 0.762 225 E CB 2.570 32.366 29.700 0.159 0.000 1.180 225 E HN 0.575 nan 8.360 nan 0.000 0.416 226 R N 2.588 123.192 120.500 0.175 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 -0.048 0.000 1.074 226 R CA -0.059 55.990 56.100 -0.086 0.000 1.076 226 R CB 0.546 30.776 30.300 -0.116 0.000 0.993 226 R HN 0.610 nan 8.270 nan 0.000 0.459 227 M N 2.180 121.699 119.600 -0.135 0.000 2.175 227 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 227 M C -0.236 176.112 176.300 0.079 0.000 1.063 227 M CA 1.497 56.785 55.300 -0.021 0.000 1.119 227 M CB -0.248 32.320 32.600 -0.054 0.000 1.377 227 M HN 0.674 nan 8.290 nan 0.000 0.415 228 H N 0.361 119.381 119.070 -0.084 0.000 3.897 228 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 228 H C -0.172 175.136 175.328 -0.034 0.000 0.767 228 H CA 1.015 57.038 56.048 -0.042 0.000 0.870 228 H CB -1.161 28.602 29.762 0.003 0.000 1.357 228 H HN 0.626 nan 8.280 nan 0.000 0.324 229 N N 3.348 122.016 118.700 -0.054 0.000 2.331 229 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 229 N C 0.796 176.365 175.510 0.099 0.000 1.019 229 N CA 1.249 54.297 53.050 -0.003 0.000 0.881 229 N CB 0.214 38.653 38.487 -0.080 0.000 0.972 229 N HN 0.477 nan 8.380 nan 0.000 0.435 230 D N -0.200 120.352 120.400 0.254 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 0.258 0.000 0.997 230 D CA 1.048 55.205 54.000 0.261 0.000 0.906 230 D CB -0.401 40.583 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 0.239 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 69.131 68.868 -0.157 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 0.654 177.135 176.519 -0.063 0.000 1.288 232 W CA -0.717 56.596 57.345 -0.054 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 -0.142 119.813 119.914 0.068 0.000 2.785 233 V HA 0.562 4.681 4.120 -0.002 0.000 0.300 233 V C -0.085 176.039 176.094 0.051 0.000 1.062 233 V CA -1.408 60.906 62.300 0.022 0.000 1.029 233 V CB 1.202 32.990 31.823 -0.059 0.000 1.024 233 V HN -0.070 nan 8.190 nan 0.000 0.477 234 L N 3.301 124.566 121.223 0.069 0.000 2.334 234 L HA 0.607 4.946 4.340 -0.002 0.000 0.275 234 L C -0.486 176.437 176.870 0.089 0.000 1.036 234 L CA -0.656 54.237 54.840 0.089 0.000 0.807 234 L CB 1.647 43.762 42.059 0.093 0.000 1.231 234 L HN 0.625 nan 8.230 nan 0.000 0.438 235 L N 2.569 123.853 121.223 0.102 0.000 2.313 235 L HA 0.398 4.737 4.340 -0.002 0.000 0.283 235 L C -0.312 176.618 176.870 0.101 0.000 1.013 235 L CA -0.097 54.802 54.840 0.098 0.000 0.816 235 L CB 1.257 43.380 42.059 0.107 0.000 1.236 235 L HN 0.494 nan 8.230 nan 0.000 0.419 236 N N 4.375 123.125 118.700 0.082 0.000 2.411 236 N HA 0.019 4.758 4.740 -0.002 0.000 0.261 236 N C 0.045 175.601 175.510 0.077 0.000 1.248 236 N CA -0.161 52.933 53.050 0.074 0.000 0.885 236 N CB 0.643 39.159 38.487 0.047 0.000 1.062 236 N HN 0.642 nan 8.380 nan 0.000 0.471 237 Q N 1.700 121.547 119.800 0.079 0.000 2.606 237 Q HA 0.204 4.543 4.340 -0.002 0.000 0.215 237 Q C 0.468 176.467 176.000 -0.002 0.000 0.908 237 Q CA 0.937 56.780 55.803 0.067 0.000 0.908 237 Q CB 0.606 29.415 28.738 0.119 0.000 1.120 237 Q HN 0.704 nan 8.270 nan 0.000 0.628 238 R N -0.157 120.315 120.500 -0.046 0.000 2.752 238 R HA 0.640 4.979 4.340 -0.002 0.000 0.277 238 R C -1.134 175.151 176.300 -0.024 0.000 1.024 238 R CA -0.749 55.309 56.100 -0.070 0.000 0.866 238 R CB 1.588 31.785 30.300 -0.172 0.000 1.278 238 R HN 0.140 nan 8.270 nan 0.000 0.473 239 R N -0.341 120.167 120.500 0.013 0.000 2.712 239 R HA 0.823 5.162 4.340 -0.002 0.000 0.272 239 R C -1.015 175.245 176.300 -0.067 0.000 1.032 239 R CA -0.588 55.528 56.100 0.026 0.000 0.874 239 R CB 1.757 32.085 30.300 0.047 0.000 1.256 239 R HN 1.041 nan 8.270 nan 0.000 0.468 240 G N 0.207 108.803 108.800 -0.339 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 -1.834 172.783 174.900 -0.470 0.000 1.369 240 G CA -0.520 44.411 45.100 -0.282 0.000 0.821 240 G HN 0.823 nan 8.290 nan 0.000 0.536 241 F N -0.793 119.061 119.950 -0.159 0.000 2.685 241 F HA 0.926 5.452 4.527 -0.002 0.000 0.315 241 F C -1.216 174.713 175.800 0.214 0.000 1.126 241 F CA -1.232 56.748 58.000 -0.033 0.000 0.950 241 F CB 1.716 40.676 39.000 -0.065 0.000 1.360 241 F HN 1.095 nan 8.300 nan 0.000 0.469 242 L N 0.598 121.911 121.223 0.150 0.000 2.999 242 L HA 0.866 5.205 4.340 -0.002 0.000 0.274 242 L C -1.105 175.784 176.870 0.031 0.000 1.044 242 L CA -0.746 54.080 54.840 -0.023 0.000 0.943 242 L CB 1.329 43.432 42.059 0.074 0.000 1.522 242 L HN 1.342 nan 8.230 nan 0.000 0.400 243 C N -0.870 118.333 119.300 -0.163 0.000 3.213 243 C HA 0.743 5.202 4.460 -0.002 0.000 0.319 243 C C -0.264 174.615 174.990 -0.186 0.000 1.386 243 C CA -0.339 58.461 59.018 -0.364 0.000 1.494 243 C CB 1.398 28.533 27.740 -1.008 0.000 1.905 243 C HN 1.224 nan 8.230 nan 0.000 0.456 244 N N 1.252 119.851 118.700 -0.168 0.000 2.340 244 N HA 0.086 4.825 4.740 -0.002 0.000 0.236 244 N C -0.952 174.527 175.510 -0.051 0.000 1.296 244 N CA 0.259 53.259 53.050 -0.084 0.000 0.896 244 N CB 0.331 38.773 38.487 -0.074 0.000 1.127 244 N HN 0.792 nan 8.380 nan 0.000 0.442 245 Q N 0.166 119.955 119.800 -0.019 0.000 2.462 245 Q HA 0.356 4.695 4.340 -0.002 0.000 0.247 245 Q C -0.330 175.722 176.000 0.087 0.000 1.044 245 Q CA -0.600 55.229 55.803 0.043 0.000 0.803 245 Q CB 1.106 29.904 28.738 0.100 0.000 1.190 245 Q HN 0.734 nan 8.270 nan 0.000 0.507 246 A N 4.601 127.471 122.820 0.083 0.000 2.609 246 A HA 0.163 4.482 4.320 -0.002 0.000 0.232 246 A C -1.885 175.796 177.584 0.161 0.000 1.041 246 A CA -0.488 51.613 52.037 0.107 0.000 0.753 246 A CB -0.536 18.524 19.000 0.100 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 -0.536 176.895 177.300 0.218 0.000 1.183 247 P CA 1.055 64.251 63.100 0.160 0.000 0.763 247 P CB 0.238 31.998 31.700 0.100 0.000 0.807 248 H N 0.449 119.575 119.070 0.094 0.000 3.086 248 H HA 0.234 4.789 4.556 -0.002 0.000 0.353 248 H C 0.536 175.905 175.328 0.069 0.000 1.134 248 H CA -0.610 55.492 56.048 0.090 0.000 1.248 248 H CB 1.488 31.311 29.762 0.101 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 -0.182 0.000 2.288 249 K HA -0.033 4.285 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 -0.885 118.220 119.070 0.058 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 0.142 0.000 1.175 250 H CB 0.964 30.854 29.762 0.212 0.000 1.485 250 H HN 0.224 nan 8.280 nan 0.000 0.543 251 G N -0.019 108.900 108.800 0.198 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 -0.141 0.000 1.126 251 G CA -0.787 44.273 45.100 -0.067 0.000 0.796 251 G HN 0.035 nan 8.290 nan 0.000 0.631 252 F N 1.799 121.789 119.950 0.067 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 0.045 0.000 1.114 252 F CA -0.440 57.582 58.000 0.035 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 2.449 123.764 121.223 0.153 0.000 2.012 253 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 253 L C 1.983 178.909 176.870 0.093 0.000 1.073 253 L CA 1.977 56.872 54.840 0.091 0.000 0.748 253 L CB -0.380 41.702 42.059 0.038 0.000 0.891 253 L HN 0.543 nan 8.230 nan 0.000 0.431 254 E N -0.005 120.251 120.200 0.093 0.000 2.437 254 E HA 0.301 4.650 4.350 -0.002 0.000 0.189 254 E C 0.456 177.076 176.600 0.034 0.000 1.054 254 E CA 0.451 56.881 56.400 0.050 0.000 0.874 254 E CB -0.468 29.244 29.700 0.021 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 -0.083 0.000 1.373 255 G CA -0.301 44.840 45.100 0.068 0.000 0.838 255 G HN 0.234 nan 8.290 nan 0.000 0.588 256 R N 0.439 120.857 120.500 -0.138 0.000 2.468 256 R HA 0.506 4.845 4.340 -0.002 0.000 0.302 256 R C 0.360 176.580 176.300 -0.134 0.000 1.041 256 R CA -0.599 55.270 56.100 -0.385 0.000 0.899 256 R CB 0.236 29.969 30.300 -0.945 0.000 1.167 256 R HN 0.770 nan 8.270 nan 0.000 0.483 257 H N 1.962 120.900 119.070 -0.220 0.000 2.690 257 H HA 0.160 4.715 4.556 -0.002 0.000 0.365 257 H C 1.019 176.259 175.328 -0.147 0.000 1.142 257 H CA 0.031 55.975 56.048 -0.173 0.000 1.417 257 H CB 1.670 31.327 29.762 -0.175 0.000 1.446 257 H HN 0.827 nan 8.280 nan 0.000 0.599 258 A N 3.096 125.918 122.820 0.002 0.000 1.948 258 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 258 A C 2.031 179.643 177.584 0.046 0.000 1.177 258 A CA 1.878 53.912 52.037 -0.006 0.000 0.636 258 A CB -0.327 18.658 19.000 -0.025 0.000 0.815 258 A HN 0.785 nan 8.150 nan 0.000 0.449 259 E N -0.012 120.217 120.200 0.048 0.000 2.106 259 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 259 E C 1.906 178.544 176.600 0.064 0.000 0.984 259 E CA 0.958 57.412 56.400 0.090 0.000 0.806 259 E CB -0.289 29.446 29.700 0.059 0.000 0.750 259 E HN 0.646 nan 8.360 nan 0.000 0.458 260 L N -0.141 121.071 121.223 -0.019 0.000 2.109 260 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 260 L C 2.208 178.992 176.870 -0.144 0.000 1.086 260 L CA 0.688 55.462 54.840 -0.110 0.000 0.760 260 L CB -0.376 41.577 42.059 -0.176 0.000 0.910 260 L HN 0.304 nan 8.230 nan 0.000 0.437 261 C N -0.542 118.691 119.300 -0.111 0.000 2.425 261 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 261 C C 2.696 177.659 174.990 -0.045 0.000 1.280 261 C CA 0.260 59.223 59.018 -0.092 0.000 1.744 261 C CB -0.919 26.788 27.740 -0.055 0.000 1.989 261 C HN 0.543 nan 8.230 nan 0.000 0.491 262 F N 1.824 121.684 119.950 -0.150 0.000 2.069 262 F HA -0.139 4.386 4.527 -0.002 0.000 0.298 262 F C 2.074 177.649 175.800 -0.375 0.000 1.113 262 F CA 1.583 59.458 58.000 -0.208 0.000 1.214 262 F CB -0.754 38.172 39.000 -0.123 0.000 0.978 262 F HN 0.117 nan 8.300 nan 0.000 0.474 263 L N 0.056 120.925 121.223 -0.589 0.000 2.191 263 L HA -0.224 4.114 4.340 -0.002 0.000 0.212 263 L C 2.084 178.566 176.870 -0.646 0.000 1.103 263 L CA 1.301 55.659 54.840 -0.804 0.000 0.769 263 L CB -0.889 40.854 42.059 -0.527 0.000 0.908 263 L HN 0.132 nan 8.230 nan 0.000 0.438 264 D N -0.249 119.904 120.400 -0.412 0.000 2.178 264 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 264 D C 2.171 178.288 176.300 -0.306 0.000 0.980 264 D CA 1.711 55.539 54.000 -0.286 0.000 0.842 264 D CB -0.021 40.707 40.800 -0.121 0.000 0.948 264 D HN 0.390 nan 8.370 nan 0.000 0.472 265 V N -1.431 118.248 119.914 -0.391 0.000 2.878 265 V HA 0.021 4.139 4.120 -0.002 0.000 0.250 265 V C 2.320 177.899 176.094 -0.859 0.000 1.075 265 V CA 0.302 62.433 62.300 -0.282 0.000 1.096 265 V CB -0.598 31.163 31.823 -0.105 0.000 0.724 265 V HN 0.028 nan 8.190 nan 0.000 0.467 266 I N 0.944 120.639 120.570 -1.458 0.000 2.185 266 I HA -0.171 3.998 4.170 -0.002 0.000 0.246 266 I C 0.052 175.565 176.117 -1.006 0.000 1.088 266 I CA 2.051 62.211 61.300 -1.900 0.000 1.347 266 I CB -1.656 35.419 38.000 -1.541 0.000 1.041 266 I HN 0.355 nan 8.210 nan 0.000 0.415 267 P HA -0.183 nan 4.420 nan 0.000 0.216 267 P C 1.501 178.530 177.300 -0.453 0.000 1.150 267 P CA 1.609 64.370 63.100 -0.564 0.000 0.837 267 P CB -0.146 31.144 31.700 -0.682 0.000 0.786 268 F N -3.135 116.668 119.950 -0.244 0.000 2.771 268 F HA -0.072 4.454 4.527 -0.002 0.000 0.299 268 F C 1.631 177.504 175.800 0.122 0.000 1.177 268 F CA 0.031 57.994 58.000 -0.062 0.000 1.450 268 F CB -0.525 38.451 39.000 -0.040 0.000 1.114 268 F HN -0.008 nan 8.300 nan 0.000 0.587 269 W N 0.189 121.519 121.300 0.051 0.000 2.576 269 W HA 0.096 4.755 4.660 -0.002 0.000 0.270 269 W C 0.904 177.422 176.519 -0.002 0.000 1.255 269 W CA -0.095 57.263 57.345 0.021 0.000 1.314 269 W CB -0.717 28.711 29.460 -0.054 0.000 1.101 269 W HN -0.136 nan 8.180 nan 0.000 0.595 270 K N 0.397 120.902 120.400 0.175 0.000 3.257 270 K HA -0.208 4.111 4.320 -0.002 0.000 0.270 270 K C -0.152 176.504 176.600 0.093 0.000 0.984 270 K CA 0.198 56.544 56.287 0.098 0.000 0.739 270 K CB -1.930 30.633 32.500 0.104 0.000 1.351 270 K HN 0.134 nan 8.250 nan 0.000 0.463 271 L N 1.127 122.376 121.223 0.043 0.000 2.426 271 L HA 0.086 4.425 4.340 -0.002 0.000 0.271 271 L C 0.929 177.876 176.870 0.129 0.000 1.169 271 L CA -0.321 54.494 54.840 -0.041 0.000 0.836 271 L CB 0.274 41.999 42.059 -0.556 0.000 1.112 271 L HN 0.089 nan 8.230 nan 0.000 0.465 272 D N 2.974 123.539 120.400 0.275 0.000 2.472 272 D HA -0.011 4.627 4.640 -0.002 0.000 0.248 272 D C 1.165 177.584 176.300 0.199 0.000 1.174 272 D CA 0.308 54.424 54.000 0.193 0.000 0.883 272 D CB 1.134 42.027 40.800 0.156 0.000 1.149 272 D HN 0.451 nan 8.370 nan 0.000 0.488 273 L N 1.836 123.125 121.223 0.110 0.000 2.456 273 L HA -0.152 4.187 4.340 -0.002 0.000 0.224 273 L C 1.076 177.965 176.870 0.032 0.000 1.148 273 L CA 0.897 55.795 54.840 0.097 0.000 0.825 273 L CB -0.294 41.808 42.059 0.071 0.000 0.937 273 L HN 0.326 nan 8.230 nan 0.000 0.450 274 D N -2.016 118.352 120.400 -0.053 0.000 2.772 274 D HA 0.199 4.838 4.640 -0.002 0.000 0.272 274 D C 0.194 176.296 176.300 -0.331 0.000 1.314 274 D CA -0.232 53.626 54.000 -0.237 0.000 0.835 274 D CB 0.459 41.194 40.800 -0.109 0.000 1.080 274 D HN 0.068 nan 8.370 nan 0.000 0.482 275 Q N 0.109 119.765 119.800 -0.241 0.000 2.458 275 Q HA 0.393 4.732 4.340 -0.002 0.000 0.282 275 Q C -1.480 174.357 176.000 -0.272 0.000 1.106 275 Q CA -0.618 55.009 55.803 -0.293 0.000 0.814 275 Q CB 1.809 30.370 28.738 -0.294 0.000 1.425 275 Q HN -0.060 nan 8.270 nan 0.000 0.437 276 D N 1.404 121.629 120.400 -0.291 0.000 2.225 276 D HA 0.312 4.951 4.640 -0.002 0.000 0.248 276 D C -0.884 175.261 176.300 -0.258 0.000 1.096 276 D CA 0.251 54.196 54.000 -0.092 0.000 0.863 276 D CB 0.693 41.489 40.800 -0.007 0.000 1.156 276 D HN 0.365 nan 8.370 nan 0.000 0.450 277 Y N 0.115 120.488 120.300 0.122 0.000 2.512 277 Y HA 0.331 4.880 4.550 -0.002 0.000 0.348 277 Y C 0.506 176.494 175.900 0.146 0.000 0.990 277 Y CA -1.008 57.174 58.100 0.137 0.000 1.033 277 Y CB 2.116 40.681 38.460 0.175 0.000 1.259 277 Y HN 0.030 nan 8.280 nan 0.000 0.461 278 R N 2.168 122.852 120.500 0.306 0.000 2.255 278 R HA 0.659 4.998 4.340 -0.002 0.000 0.326 278 R C -1.816 174.654 176.300 0.283 0.000 0.986 278 R CA -0.487 55.760 56.100 0.244 0.000 0.847 278 R CB 0.828 31.235 30.300 0.179 0.000 1.111 278 R HN 0.561 nan 8.270 nan 0.000 0.452 279 V N 3.965 124.056 119.914 0.295 0.000 2.384 279 V HA 0.336 4.454 4.120 -0.002 0.000 0.287 279 V C -0.176 176.074 176.094 0.260 0.000 1.020 279 V CA -0.583 61.924 62.300 0.344 0.000 0.850 279 V CB 1.916 34.036 31.823 0.496 0.000 0.987 279 V HN 0.770 nan 8.190 nan 0.000 0.436 280 T N 3.837 118.527 114.554 0.226 0.000 2.807 280 T HA 0.485 4.834 4.350 -0.002 0.000 0.279 280 T C -0.501 174.192 174.700 -0.012 0.000 0.993 280 T CA -0.306 61.841 62.100 0.079 0.000 0.970 280 T CB 1.151 70.056 68.868 0.061 0.000 0.950 280 T HN 0.692 nan 8.240 nan 0.000 0.441 281 C N 3.278 122.473 119.300 -0.176 0.000 2.408 281 C HA 0.676 5.135 4.460 -0.002 0.000 0.321 281 C C -0.709 174.102 174.990 -0.297 0.000 1.245 281 C CA -1.105 57.792 59.018 -0.201 0.000 1.523 281 C CB -0.313 27.272 27.740 -0.258 0.000 2.178 281 C HN 0.859 nan 8.230 nan 0.000 0.488 282 F N 2.165 122.201 119.950 0.143 0.000 2.375 282 F HA 0.531 5.057 4.527 -0.001 0.000 0.361 282 F C 0.865 176.846 175.800 0.302 0.000 1.117 282 F CA -0.356 57.781 58.000 0.228 0.000 1.037 282 F CB 1.351 40.446 39.000 0.158 0.000 1.192 282 F HN 0.581 nan 8.300 nan 0.000 0.452 283 T N -2.127 112.660 114.554 0.388 0.000 2.885 283 T HA 0.344 4.692 4.350 -0.002 0.000 0.285 283 T C 0.863 175.592 174.700 0.049 0.000 1.019 283 T CA -0.360 61.874 62.100 0.223 0.000 1.010 283 T CB 1.736 70.670 68.868 0.110 0.000 1.022 283 T HN 0.511 nan 8.240 nan 0.000 0.466 284 S N 0.349 115.840 115.700 -0.349 0.000 2.414 284 S HA 0.090 4.559 4.470 -0.002 0.000 0.227 284 S C 0.044 174.335 174.600 -0.514 0.000 1.022 284 S CA -0.349 57.392 58.200 -0.765 0.000 0.958 284 S CB -0.576 61.976 63.200 -1.079 0.000 0.797 284 S HN 0.795 nan 8.310 nan 0.000 0.493 285 W N 2.000 123.213 121.300 -0.145 0.000 2.781 285 W HA 0.613 5.272 4.660 -0.002 0.000 0.345 285 W C 0.077 176.581 176.519 -0.026 0.000 1.085 285 W CA -1.015 56.285 57.345 -0.075 0.000 1.198 285 W CB 1.651 31.026 29.460 -0.143 0.000 1.423 285 W HN 0.116 nan 8.180 nan 0.000 0.532 286 S N 2.378 118.285 115.700 0.345 0.000 2.593 286 S HA 0.411 4.880 4.470 -0.002 0.000 0.269 286 S C -2.219 172.486 174.600 0.175 0.000 1.334 286 S CA -1.202 57.127 58.200 0.215 0.000 1.015 286 S CB 0.548 63.867 63.200 0.200 0.000 0.912 286 S HN 0.192 nan 8.310 nan 0.000 0.541 287 P HA 0.144 nan 4.420 nan 0.000 0.268 287 P C 0.644 177.995 177.300 0.086 0.000 1.205 287 P CA -0.557 62.576 63.100 0.054 0.000 0.771 287 P CB -0.130 31.601 31.700 0.052 0.000 0.858 288 C N 3.078 122.370 119.300 -0.014 0.000 2.705 288 C HA 0.221 4.680 4.460 -0.002 0.000 0.365 288 C C 2.209 177.096 174.990 -0.172 0.000 1.353 288 C CA -0.429 58.531 59.018 -0.096 0.000 2.339 288 C CB -1.409 26.081 27.740 -0.417 0.000 2.576 288 C HN 0.648 nan 8.230 nan 0.000 0.716 289 F N 0.961 120.993 119.950 0.136 0.000 2.087 289 F HA -0.098 4.430 4.527 0.000 0.000 0.299 289 F C 2.588 178.430 175.800 0.071 0.000 1.100 289 F CA 1.867 59.915 58.000 0.079 0.000 1.226 289 F CB -1.699 37.332 39.000 0.051 0.000 0.983 289 F HN 0.637 nan 8.300 nan 0.000 0.479 290 S N -0.200 115.497 115.700 -0.006 0.000 2.368 290 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 290 S C 2.013 176.620 174.600 0.012 0.000 1.029 290 S CA 1.360 59.606 58.200 0.076 0.000 0.988 290 S CB -0.974 62.242 63.200 0.027 0.000 0.838 290 S HN 0.530 nan 8.310 nan 0.000 0.462 291 C N 1.642 120.921 119.300 -0.035 0.000 2.446 291 C HA 0.295 4.754 4.460 -0.002 0.000 0.279 291 C C 3.023 178.035 174.990 0.036 0.000 1.366 291 C CA 0.276 59.296 59.018 0.002 0.000 1.763 291 C CB -1.576 26.171 27.740 0.012 0.000 1.929 291 C HN 0.726 nan 8.230 nan 0.000 0.509 292 A N 1.503 124.352 122.820 0.048 0.000 1.898 292 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 292 A C 2.212 179.841 177.584 0.075 0.000 1.181 292 A CA 1.862 53.941 52.037 0.071 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 -1.002 118.844 119.800 0.078 0.000 2.119 293 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 293 Q C 1.744 177.781 176.000 0.061 0.000 0.972 293 Q CA 1.633 57.478 55.803 0.070 0.000 0.847 293 Q CB -0.348 28.435 28.738 0.076 0.000 0.903 293 Q HN 0.493 nan 8.270 nan 0.000 0.433 294 E N 1.068 121.299 120.200 0.052 0.000 2.077 294 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 294 E C 1.974 178.620 176.600 0.077 0.000 0.989 294 E CA 1.745 58.169 56.400 0.041 0.000 0.800 294 E CB -0.132 29.572 29.700 0.006 0.000 0.746 294 E HN 0.477 nan 8.360 nan 0.000 0.452 295 M N -0.715 118.941 119.600 0.094 0.000 2.175 295 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 295 M C 2.283 178.692 176.300 0.181 0.000 1.063 295 M CA 1.433 56.828 55.300 0.160 0.000 1.119 295 M CB -0.197 32.497 32.600 0.157 0.000 1.377 295 M HN 0.155 nan 8.290 nan 0.000 0.415 296 A N 0.577 123.465 122.820 0.113 0.000 1.933 296 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 296 A C 2.176 179.796 177.584 0.060 0.000 1.175 296 A CA 1.864 53.947 52.037 0.077 0.000 0.628 296 A CB -0.634 18.399 19.000 0.056 0.000 0.814 296 A HN 0.441 nan 8.150 nan 0.000 0.444 297 K N -1.299 119.143 120.400 0.071 0.000 2.009 297 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 297 K C 1.825 178.465 176.600 0.066 0.000 1.049 297 K CA 1.874 58.194 56.287 0.055 0.000 0.929 297 K CB -0.409 32.125 32.500 0.057 0.000 0.714 297 K HN 0.398 nan 8.250 nan 0.000 0.440 298 F N 2.452 122.385 119.950 -0.028 0.000 2.065 298 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 298 F C 1.884 177.670 175.800 -0.023 0.000 1.112 298 F CA 2.134 60.108 58.000 -0.043 0.000 1.212 298 F CB -0.505 38.457 39.000 -0.062 0.000 0.975 298 F HN 0.161 nan 8.300 nan 0.000 0.476 299 I N -1.968 118.470 120.570 -0.220 0.000 2.394 299 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 299 I C 2.145 178.127 176.117 -0.226 0.000 1.136 299 I CA 1.612 62.725 61.300 -0.313 0.000 1.425 299 I CB -1.010 36.951 38.000 -0.065 0.000 1.079 299 I HN 0.047 nan 8.210 nan 0.000 0.425 300 S N 1.304 116.924 115.700 -0.132 0.000 2.383 300 S HA -0.052 4.417 4.470 -0.002 0.000 0.227 300 S C 1.810 176.334 174.600 -0.127 0.000 1.026 300 S CA 1.282 59.421 58.200 -0.102 0.000 0.981 300 S CB -0.201 62.968 63.200 -0.052 0.000 0.818 300 S HN 0.523 nan 8.310 nan 0.000 0.472 301 K N 0.486 120.797 120.400 -0.149 0.000 2.404 301 K HA 0.216 4.535 4.320 -0.002 0.000 0.194 301 K C 0.768 177.258 176.600 -0.183 0.000 1.023 301 K CA 0.246 56.454 56.287 -0.132 0.000 1.094 301 K CB 0.095 32.548 32.500 -0.079 0.000 0.841 301 K HN 0.185 nan 8.250 nan 0.000 0.523 302 N N 0.412 118.937 118.700 -0.291 0.000 2.545 302 N HA 0.016 4.754 4.740 -0.002 0.000 0.190 302 N C 0.469 175.805 175.510 -0.291 0.000 1.043 302 N CA 0.289 53.154 53.050 -0.308 0.000 0.879 302 N CB 0.370 38.528 38.487 -0.548 0.000 1.210 302 N HN -0.043 nan 8.380 nan 0.000 0.437 303 K N -0.854 119.378 120.400 -0.280 0.000 3.870 303 K HA -0.277 4.042 4.320 -0.002 0.000 0.370 303 K C -0.099 176.367 176.600 -0.223 0.000 0.607 303 K CA 1.626 57.748 56.287 -0.275 0.000 1.617 303 K CB -1.196 31.087 32.500 -0.362 0.000 1.221 303 K HN 0.356 nan 8.250 nan 0.000 0.485 304 H N -0.179 118.871 119.070 -0.033 0.000 2.555 304 H HA 0.256 4.811 4.556 -0.001 0.000 0.283 304 H C -0.499 174.893 175.328 0.108 0.000 1.037 304 H CA 0.850 56.922 56.048 0.040 0.000 1.169 304 H CB 0.237 30.047 29.762 0.080 0.000 1.375 304 H HN -0.063 nan 8.280 nan 0.000 0.582 305 V N 1.196 121.179 119.914 0.116 0.000 2.482 305 V HA 0.149 4.268 4.120 -0.002 0.000 0.295 305 V C -0.021 176.138 176.094 0.109 0.000 1.026 305 V CA -0.763 61.632 62.300 0.158 0.000 0.856 305 V CB 1.995 33.871 31.823 0.090 0.000 1.001 305 V HN 0.132 nan 8.190 nan 0.000 0.424 306 S N 5.834 121.628 115.700 0.156 0.000 2.399 306 S HA 0.505 4.973 4.470 -0.002 0.000 0.301 306 S C -0.394 174.302 174.600 0.160 0.000 1.093 306 S CA -0.285 57.988 58.200 0.121 0.000 1.077 306 S CB 0.750 64.014 63.200 0.108 0.000 0.980 306 S HN 0.542 nan 8.310 nan 0.000 0.494 307 L N 4.686 125.994 121.223 0.141 0.000 2.264 307 L HA 0.515 4.854 4.340 -0.002 0.000 0.289 307 L C -0.994 175.915 176.870 0.064 0.000 1.044 307 L CA -0.240 54.698 54.840 0.163 0.000 0.807 307 L CB 0.254 42.440 42.059 0.212 0.000 1.192 307 L HN 0.687 nan 8.230 nan 0.000 0.425 308 C N 6.496 125.816 119.300 0.034 0.000 2.301 308 C HA 0.579 5.038 4.460 -0.002 0.000 0.323 308 C C -0.275 174.606 174.990 -0.182 0.000 1.265 308 C CA -1.101 57.851 59.018 -0.110 0.000 1.503 308 C CB 0.356 28.057 27.740 -0.064 0.000 2.195 308 C HN 0.511 nan 8.230 nan 0.000 0.477 309 I N 3.464 123.867 120.570 -0.278 0.000 2.355 309 I HA 0.407 4.576 4.170 -0.002 0.000 0.288 309 I C -0.483 175.414 176.117 -0.368 0.000 0.999 309 I CA -0.549 60.619 61.300 -0.221 0.000 1.163 309 I CB 0.507 38.447 38.000 -0.100 0.000 1.316 309 I HN 0.498 nan 8.210 nan 0.000 0.454 310 F N 3.803 123.646 119.950 -0.179 0.000 2.427 310 F HA 0.422 4.949 4.527 -0.001 0.000 0.346 310 F C 0.819 176.629 175.800 0.017 0.000 1.120 310 F CA -0.439 57.508 58.000 -0.090 0.000 1.033 310 F CB 1.907 40.834 39.000 -0.121 0.000 1.126 310 F HN 0.310 nan 8.300 nan 0.000 0.462 311 T N 1.516 116.185 114.554 0.192 0.000 2.885 311 T HA 0.636 4.985 4.350 -0.002 0.000 0.285 311 T C 0.648 175.448 174.700 0.167 0.000 1.019 311 T CA -0.201 62.001 62.100 0.170 0.000 1.010 311 T CB 1.608 70.553 68.868 0.128 0.000 1.022 311 T HN 0.680 nan 8.240 nan 0.000 0.466 312 A N 4.282 127.192 122.820 0.150 0.000 1.975 312 A HA 0.374 4.693 4.320 -0.002 0.000 0.215 312 A C 1.134 178.782 177.584 0.107 0.000 1.170 312 A CA 0.663 52.827 52.037 0.212 0.000 0.656 312 A CB 0.071 19.242 19.000 0.285 0.000 0.821 312 A HN 0.752 nan 8.150 nan 0.000 0.449 313 R N -2.149 118.332 120.500 -0.031 0.000 2.781 313 R HA 0.692 5.031 4.340 -0.002 0.000 0.269 313 R C -1.776 174.619 176.300 0.159 0.000 1.025 313 R CA -0.666 55.397 56.100 -0.062 0.000 0.914 313 R CB 1.541 31.510 30.300 -0.551 0.000 1.236 313 R HN 0.204 nan 8.270 nan 0.000 0.465 314 I N 1.225 121.977 120.570 0.302 0.000 2.474 314 I HA 0.280 4.449 4.170 -0.002 0.000 0.294 314 I C -0.987 175.442 176.117 0.519 0.000 1.005 314 I CA -0.714 60.783 61.300 0.328 0.000 1.113 314 I CB 1.805 39.928 38.000 0.206 0.000 1.289 314 I HN 0.527 nan 8.210 nan 0.000 0.436 315 Y N 6.254 126.745 120.300 0.318 0.000 2.383 315 Y HA 0.338 4.888 4.550 0.000 0.000 0.344 315 Y C -0.790 175.132 175.900 0.037 0.000 0.986 315 Y CA -0.451 57.677 58.100 0.048 0.000 1.175 315 Y CB 0.774 39.171 38.460 -0.106 0.000 1.152 315 Y HN 0.486 nan 8.280 nan 0.000 0.511 316 D N 5.746 125.971 120.400 -0.291 0.000 2.575 316 D HA 0.042 4.681 4.640 -0.002 0.000 0.250 316 D C -0.246 175.761 176.300 -0.488 0.000 1.279 316 D CA -0.708 53.133 54.000 -0.265 0.000 0.925 316 D CB 1.047 41.810 40.800 -0.062 0.000 1.261 316 D HN 0.763 nan 8.370 nan 0.000 0.567 317 D N 3.216 123.248 120.400 -0.614 0.000 2.336 317 D HA -0.083 4.556 4.640 -0.002 0.000 0.229 317 D C 0.353 176.548 176.300 -0.176 0.000 1.061 317 D CA 0.313 54.059 54.000 -0.424 0.000 0.875 317 D CB 0.010 40.651 40.800 -0.266 0.000 0.904 317 D HN 0.669 nan 8.370 nan 0.000 0.525 318 Q N -1.873 117.845 119.800 -0.138 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 -0.063 0.000 0.663 318 Q CA 1.318 57.076 55.803 -0.074 0.000 1.389 318 Q CB -1.698 27.006 28.738 -0.057 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 -0.075 0.000 2.606 319 G HA2 0.106 4.064 3.960 -0.002 0.000 0.213 319 G HA3 0.106 4.064 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 -0.092 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 -0.072 0.000 1.052 320 R CB -0.177 29.958 30.300 -0.274 0.000 1.014 320 R HN 0.397 nan 8.270 nan 0.000 0.503 321 C N 0.631 120.044 119.300 0.188 0.000 2.413 321 C HA -0.124 4.334 4.460 -0.002 0.000 0.276 321 C C 2.403 177.452 174.990 0.098 0.000 1.236 321 C CA 0.857 59.983 59.018 0.180 0.000 1.735 321 C CB -0.615 27.147 27.740 0.038 0.000 2.031 321 C HN 0.547 nan 8.230 nan 0.000 0.474 322 Q N 0.240 120.070 119.800 0.049 0.000 2.096 322 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 322 Q C 2.227 178.254 176.000 0.044 0.000 0.982 322 Q CA 1.760 57.586 55.803 0.038 0.000 0.850 322 Q CB -0.361 28.388 28.738 0.018 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 0.044 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 0.042 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 1.610 176.559 174.900 0.081 0.000 1.168 324 G CA 0.813 45.980 45.100 0.112 0.000 0.771 324 G HN 0.207 nan 8.290 nan 0.000 0.551 325 L N -0.269 120.998 121.223 0.074 0.000 2.046 325 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 325 L C 3.153 180.047 176.870 0.040 0.000 1.077 325 L CA 1.074 55.947 54.840 0.055 0.000 0.747 325 L CB -0.443 41.649 42.059 0.054 0.000 0.896 325 L HN 0.160 nan 8.230 nan 0.000 0.432 326 R N -0.505 120.018 120.500 0.037 0.000 2.096 326 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 326 R C 2.284 178.600 176.300 0.026 0.000 1.127 326 R CA 1.780 57.896 56.100 0.027 0.000 0.968 326 R CB -0.584 29.730 30.300 0.024 0.000 0.861 326 R HN 0.366 nan 8.270 nan 0.000 0.440 327 T N 1.607 116.182 114.554 0.035 0.000 2.777 327 T HA -0.075 4.273 4.350 -0.002 0.000 0.266 327 T C 1.853 176.573 174.700 0.033 0.000 1.040 327 T CA 0.754 62.875 62.100 0.034 0.000 1.141 327 T CB -0.074 68.821 68.868 0.045 0.000 0.868 327 T HN 0.144 nan 8.240 nan 0.000 0.444 328 L N 0.521 121.767 121.223 0.040 0.000 2.046 328 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 328 L C 2.889 179.772 176.870 0.023 0.000 1.077 328 L CA 1.305 56.168 54.840 0.039 0.000 0.747 328 L CB -0.529 41.557 42.059 0.045 0.000 0.896 328 L HN 0.277 nan 8.230 nan 0.000 0.432 329 A N -0.618 122.211 122.820 0.015 0.000 1.930 329 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 329 A C 2.138 179.724 177.584 0.003 0.000 1.175 329 A CA 1.748 53.787 52.037 0.003 0.000 0.627 329 A CB -0.487 18.514 19.000 0.001 0.000 0.815 329 A HN 0.507 nan 8.150 nan 0.000 0.443 330 E N -0.089 120.116 120.200 0.008 0.000 2.110 330 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 330 E C 1.879 178.480 176.600 0.001 0.000 0.988 330 E CA 0.977 57.379 56.400 0.004 0.000 0.804 330 E CB -0.230 29.474 29.700 0.008 0.000 0.745 330 E HN 0.552 nan 8.360 nan 0.000 0.458 331 A N -0.375 122.448 122.820 0.005 0.000 2.209 331 A HA 0.142 4.461 4.320 -0.002 0.000 0.212 331 A C 1.793 179.373 177.584 -0.006 0.000 1.158 331 A CA 1.181 53.219 52.037 0.000 0.000 0.742 331 A CB -0.415 18.593 19.000 0.012 0.000 0.790 331 A HN 0.513 nan 8.150 nan 0.000 0.472 332 G N -2.412 106.386 108.800 -0.004 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 0.449 175.348 174.900 -0.002 0.000 0.990 332 G CA 0.148 45.244 45.100 -0.007 0.000 0.639 332 G HN 1.573 nan 8.290 nan 0.000 0.514 333 A N 0.450 123.274 122.820 0.006 0.000 2.477 333 A HA 0.539 4.858 4.320 -0.002 0.000 0.246 333 A C 0.640 178.205 177.584 -0.030 0.000 1.078 333 A CA 0.885 52.925 52.037 0.006 0.000 0.770 333 A CB 0.338 19.353 19.000 0.026 0.000 1.011 333 A HN 0.592 nan 8.150 nan 0.000 0.494 334 K N 2.835 123.198 120.400 -0.062 0.000 2.285 334 K HA 0.445 4.764 4.320 -0.002 0.000 0.286 334 K C -1.132 175.349 176.600 -0.198 0.000 1.072 334 K CA -0.033 56.179 56.287 -0.123 0.000 0.913 334 K CB 0.101 32.512 32.500 -0.148 0.000 1.067 334 K HN 0.627 nan 8.250 nan 0.000 0.479 335 I N 3.034 123.507 120.570 -0.162 0.000 2.362 335 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 335 I C -0.126 175.877 176.117 -0.190 0.000 0.994 335 I CA -0.456 60.742 61.300 -0.170 0.000 1.158 335 I CB 1.805 39.764 38.000 -0.069 0.000 1.315 335 I HN 0.534 nan 8.210 nan 0.000 0.451 336 S N 6.734 122.264 115.700 -0.282 0.000 2.651 336 S HA 0.657 5.126 4.470 -0.002 0.000 0.279 336 S C -1.003 173.585 174.600 -0.019 0.000 1.148 336 S CA -0.699 57.393 58.200 -0.181 0.000 0.837 336 S CB 1.610 64.626 63.200 -0.306 0.000 1.138 336 S HN 0.351 nan 8.310 nan 0.000 0.478 337 I N 2.911 123.537 120.570 0.094 0.000 2.385 337 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 337 I C 0.468 176.707 176.117 0.204 0.000 0.988 337 I CA -0.479 60.910 61.300 0.149 0.000 1.265 337 I CB 1.159 39.241 38.000 0.138 0.000 1.388 337 I HN 0.776 nan 8.210 nan 0.000 0.480 338 M N 5.516 125.190 119.600 0.123 0.000 2.238 338 M HA 0.116 4.595 4.480 -0.002 0.000 0.350 338 M C 0.578 176.774 176.300 -0.173 0.000 1.321 338 M CA 0.373 55.580 55.300 -0.155 0.000 1.097 338 M CB 0.421 32.647 32.600 -0.623 0.000 1.713 338 M HN 0.730 nan 8.290 nan 0.000 0.455 339 T N -0.618 113.860 114.554 -0.127 0.000 2.804 339 T HA 0.247 4.596 4.350 -0.002 0.000 0.272 339 T C 0.682 175.502 174.700 0.201 0.000 0.986 339 T CA -0.725 61.451 62.100 0.126 0.000 0.999 339 T CB 0.445 69.400 68.868 0.146 0.000 1.307 339 T HN 0.663 nan 8.240 nan 0.000 0.586 340 Y N 1.075 121.502 120.300 0.213 0.000 2.139 340 Y HA -0.209 4.340 4.550 -0.002 0.000 0.282 340 Y C 2.702 178.651 175.900 0.082 0.000 1.179 340 Y CA 2.442 60.665 58.100 0.204 0.000 1.161 340 Y CB -0.915 37.607 38.460 0.104 0.000 0.970 340 Y HN 0.610 nan 8.280 nan 0.000 0.511 341 S N -0.011 115.684 115.700 -0.008 0.000 2.356 341 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 341 S C 1.698 176.140 174.600 -0.263 0.000 1.032 341 S CA 1.608 59.725 58.200 -0.138 0.000 1.005 341 S CB -0.280 62.905 63.200 -0.024 0.000 0.867 341 S HN 0.516 nan 8.310 nan 0.000 0.449 342 E N 0.707 120.734 120.200 -0.288 0.000 2.072 342 E HA 0.025 4.373 4.350 -0.002 0.000 0.191 342 E C 1.664 178.019 176.600 -0.410 0.000 0.985 342 E CA 0.890 57.076 56.400 -0.358 0.000 0.801 342 E CB -0.370 29.124 29.700 -0.344 0.000 0.750 342 E HN 0.559 nan 8.360 nan 0.000 0.452 343 F N 1.144 120.922 119.950 -0.286 0.000 2.102 343 F HA -0.184 4.341 4.527 -0.002 0.000 0.298 343 F C 2.373 177.634 175.800 -0.899 0.000 1.105 343 F CA 1.164 58.932 58.000 -0.386 0.000 1.239 343 F CB -0.119 38.685 39.000 -0.328 0.000 0.991 343 F HN -0.047 nan 8.300 nan 0.000 0.474 344 K N -0.228 119.569 120.400 -1.004 0.000 2.026 344 K HA -0.270 4.048 4.320 -0.002 0.000 0.208 344 K C 2.050 178.339 176.600 -0.519 0.000 1.048 344 K CA 1.835 57.490 56.287 -1.054 0.000 0.929 344 K CB -0.399 31.597 32.500 -0.840 0.000 0.713 344 K HN 0.271 nan 8.250 nan 0.000 0.439 345 H N 0.338 119.116 119.070 -0.488 0.000 2.289 345 H HA -0.180 4.375 4.556 -0.002 0.000 0.296 345 H C 2.037 177.092 175.328 -0.454 0.000 1.091 345 H CA 2.646 58.445 56.048 -0.414 0.000 1.274 345 H CB -0.538 28.973 29.762 -0.419 0.000 1.364 345 H HN 0.318 nan 8.280 nan 0.000 0.490 346 C N 0.203 119.181 119.300 -0.535 0.000 2.413 346 C HA -0.167 4.291 4.460 -0.002 0.000 0.276 346 C C 2.727 177.379 174.990 -0.564 0.000 1.248 346 C CA 0.735 59.470 59.018 -0.472 0.000 1.742 346 C CB -1.524 25.932 27.740 -0.474 0.000 2.017 346 C HN 0.802 nan 8.230 nan 0.000 0.481 347 W N 2.269 123.041 121.300 -0.879 0.000 2.335 347 W HA -0.147 4.512 4.660 -0.002 0.000 0.311 347 W C 1.573 177.817 176.519 -0.458 0.000 1.213 347 W CA 1.980 58.812 57.345 -0.855 0.000 1.274 347 W CB -0.584 28.468 29.460 -0.681 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 1.992 178.080 176.300 -0.352 0.000 0.963 348 D CA 1.760 55.620 54.000 -0.234 0.000 0.864 348 D CB -0.323 40.340 40.800 -0.229 0.000 0.936 348 D HN 0.146 nan 8.370 nan 0.000 0.505 349 T N -1.156 113.030 114.554 -0.612 0.000 3.042 349 T HA 0.123 4.472 4.350 -0.002 0.000 0.245 349 T C 1.194 175.319 174.700 -0.958 0.000 1.029 349 T CA 0.144 61.730 62.100 -0.856 0.000 1.120 349 T CB 0.137 68.266 68.868 -1.231 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 -0.492 0.000 2.706 350 F HA 0.413 4.939 4.527 -0.001 0.000 0.313 350 F C 0.156 175.600 175.800 -0.592 0.000 1.096 350 F CA -0.416 57.300 58.000 -0.474 0.000 1.219 350 F CB 0.854 39.583 39.000 -0.451 0.000 1.051 350 F HN -0.148 nan 8.300 nan 0.000 0.568 351 V N 0.191 119.757 119.914 -0.579 0.000 2.581 351 V HA 0.174 4.293 4.120 -0.002 0.000 0.303 351 V C -0.258 175.397 176.094 -0.731 0.000 1.041 351 V CA -0.923 60.943 62.300 -0.723 0.000 0.907 351 V CB 1.823 32.962 31.823 -1.140 0.000 0.994 351 V HN -0.103 nan 8.190 nan 0.000 0.442 352 D N 2.632 122.691 120.400 -0.567 0.000 2.671 352 D HA 0.021 4.660 4.640 -0.002 0.000 0.228 352 D C 1.561 177.548 176.300 -0.522 0.000 1.102 352 D CA -0.063 53.633 54.000 -0.507 0.000 1.044 352 D CB -0.025 40.604 40.800 -0.285 0.000 1.113 352 D HN 0.801 nan 8.370 nan 0.000 0.480 353 H N 1.085 119.845 119.070 -0.516 0.000 2.546 353 H HA -0.029 4.526 4.556 -0.002 0.000 0.277 353 H C 0.270 175.529 175.328 -0.116 0.000 1.004 353 H CA 0.425 56.216 56.048 -0.427 0.000 1.231 353 H CB -0.068 29.385 29.762 -0.514 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 -0.015 0.000 1.018 354 Q CB -1.703 27.029 28.738 -0.010 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 0.261 175.262 174.900 0.169 0.000 0.992 355 G CA -0.171 45.081 45.100 0.253 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 0.249 0.000 2.627 356 C HA 0.496 4.955 4.460 -0.002 0.000 0.404 356 C C -0.993 174.156 174.990 0.265 0.000 1.340 356 C CA -0.999 58.162 59.018 0.238 0.000 1.758 356 C CB 0.355 28.288 27.740 0.322 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 -0.323 176.877 177.300 -0.167 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 1.621 121.251 119.950 -0.534 0.000 2.495 358 F HA 0.157 4.683 4.527 -0.002 0.000 0.365 358 F C 0.110 175.564 175.800 -0.578 0.000 1.090 358 F CA 0.280 57.652 58.000 -1.046 0.000 1.235 358 F CB 0.224 38.746 39.000 -0.797 0.000 1.119 358 F HN 0.215 nan 8.300 nan 0.000 0.562 359 Q N 7.709 126.674 119.800 -1.392 0.000 2.401 359 Q HA 0.343 4.682 4.340 -0.002 0.000 0.260 359 Q C -2.392 172.884 176.000 -1.208 0.000 1.034 359 Q CA -2.098 53.123 55.803 -0.971 0.000 0.737 359 Q CB 1.387 29.812 28.738 -0.522 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 -1.020 175.964 177.300 -0.526 0.000 1.205 360 P CA -0.275 62.249 63.100 -0.960 0.000 0.765 360 P CB 0.202 31.601 31.700 -0.502 0.000 0.828 361 W N 1.992 123.145 121.300 -0.244 0.000 2.150 361 W HA 0.253 4.911 4.660 -0.003 0.000 0.341 361 W C -0.145 176.298 176.519 -0.127 0.000 1.276 361 W CA -0.701 56.547 57.345 -0.162 0.000 1.238 361 W CB -0.394 28.989 29.460 -0.127 0.000 1.128 361 W HN 0.270 nan 8.180 nan 0.000 0.581 362 D N 1.337 121.807 120.400 0.117 0.000 2.443 362 D HA 0.231 4.870 4.640 -0.002 0.000 0.239 362 D C 1.296 177.622 176.300 0.044 0.000 1.136 362 D CA 2.011 56.023 54.000 0.020 0.000 0.879 362 D CB 1.105 41.908 40.800 0.006 0.000 1.195 362 D HN 0.951 nan 8.370 nan 0.000 0.443 363 G N 1.817 110.564 108.800 -0.088 0.000 2.179 363 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.260 363 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.260 363 G C 1.053 175.803 174.900 -0.250 0.000 0.977 363 G CA 0.513 45.459 45.100 -0.256 0.000 0.641 363 G HN 0.547 nan 8.290 nan 0.000 0.533 364 L N 0.262 121.442 121.223 -0.072 0.000 1.997 364 L HA -0.123 4.216 4.340 -0.002 0.000 0.216 364 L C 2.408 179.307 176.870 0.049 0.000 1.074 364 L CA 2.979 57.796 54.840 -0.039 0.000 0.763 364 L CB -0.299 41.422 42.059 -0.564 0.000 0.890 364 L HN 0.250 nan 8.230 nan 0.000 0.434 365 D N -0.539 119.850 120.400 -0.018 0.000 2.144 365 D HA -0.228 4.410 4.640 -0.002 0.000 0.199 365 D C 2.033 178.348 176.300 0.025 0.000 0.984 365 D CA 1.431 55.450 54.000 0.032 0.000 0.834 365 D CB 0.032 40.822 40.800 -0.016 0.000 0.955 365 D HN 0.517 nan 8.370 nan 0.000 0.465 366 E N -0.500 119.659 120.200 -0.068 0.000 2.031 366 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 366 E C 1.805 178.414 176.600 0.015 0.000 0.994 366 E CA 0.980 57.331 56.400 -0.082 0.000 0.800 366 E CB 0.088 29.666 29.700 -0.204 0.000 0.752 366 E HN 0.366 nan 8.360 nan 0.000 0.447 367 H N -0.206 118.918 119.070 0.090 0.000 2.357 367 H HA -0.064 4.491 4.556 -0.002 0.000 0.301 367 H C 2.389 177.802 175.328 0.141 0.000 1.082 367 H CA 1.402 57.511 56.048 0.102 0.000 1.342 367 H CB -0.743 29.092 29.762 0.121 0.000 1.389 367 H HN 0.170 nan 8.280 nan 0.000 0.511 368 S N 0.273 116.158 115.700 0.308 0.000 2.370 368 S HA -0.240 4.229 4.470 -0.002 0.000 0.226 368 S C 2.171 176.882 174.600 0.186 0.000 1.033 368 S CA 1.844 60.211 58.200 0.277 0.000 1.011 368 S CB -0.070 63.319 63.200 0.314 0.000 0.852 368 S HN 0.560 nan 8.310 nan 0.000 0.457 369 Q N 0.092 119.977 119.800 0.141 0.000 2.046 369 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 369 Q C 1.869 177.929 176.000 0.100 0.000 0.975 369 Q CA 2.071 57.935 55.803 0.102 0.000 0.836 369 Q CB -0.435 28.345 28.738 0.069 0.000 0.896 369 Q HN 0.699 nan 8.270 nan 0.000 0.428 370 D N -0.133 120.334 120.400 0.111 0.000 2.097 370 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 370 D C 1.996 178.359 176.300 0.105 0.000 0.989 370 D CA 1.280 55.341 54.000 0.103 0.000 0.827 370 D CB -0.169 40.702 40.800 0.118 0.000 0.966 370 D HN 0.314 nan 8.370 nan 0.000 0.456 371 L N 0.008 121.308 121.223 0.129 0.000 2.079 371 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 371 L C 2.586 179.520 176.870 0.107 0.000 1.081 371 L CA 1.057 55.970 54.840 0.123 0.000 0.752 371 L CB -0.391 41.757 42.059 0.148 0.000 0.896 371 L HN 0.061 nan 8.230 nan 0.000 0.433 372 S N -0.069 115.696 115.700 0.108 0.000 2.370 372 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 372 S C 2.020 176.662 174.600 0.071 0.000 1.033 372 S CA 1.275 59.529 58.200 0.089 0.000 1.011 372 S CB -0.618 62.637 63.200 0.092 0.000 0.852 372 S HN 0.631 nan 8.310 nan 0.000 0.457 373 G N 1.593 110.434 108.800 0.069 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 1.495 176.427 174.900 0.053 0.000 1.150 373 G CA 0.308 45.442 45.100 0.055 0.000 0.776 373 G HN 0.413 nan 8.290 nan 0.000 0.542 374 R N -0.670 119.867 120.500 0.061 0.000 2.073 374 R HA 0.069 4.407 4.340 -0.002 0.000 0.229 374 R C 2.413 178.745 176.300 0.054 0.000 1.120 374 R CA 0.924 57.059 56.100 0.058 0.000 0.967 374 R CB -0.486 29.855 30.300 0.068 0.000 0.862 374 R HN 0.361 nan 8.270 nan 0.000 0.436 375 L N 1.338 122.596 121.223 0.060 0.000 2.056 375 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 375 L C 2.371 179.264 176.870 0.039 0.000 1.078 375 L CA 1.705 56.576 54.840 0.053 0.000 0.749 375 L CB -0.486 41.606 42.059 0.056 0.000 0.901 375 L HN 0.000 nan 8.230 nan 0.000 0.433 376 R N -0.379 120.145 120.500 0.039 0.000 2.105 376 R HA -0.146 4.193 4.340 -0.002 0.000 0.239 376 R C 1.976 178.293 176.300 0.028 0.000 1.135 376 R CA 1.405 57.524 56.100 0.031 0.000 0.967 376 R CB -0.288 30.031 30.300 0.033 0.000 0.861 376 R HN 0.531 nan 8.270 nan 0.000 0.442 377 A N 0.729 123.568 122.820 0.031 0.000 1.929 377 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 377 A C 2.156 179.755 177.584 0.025 0.000 1.176 377 A CA 0.785 52.838 52.037 0.027 0.000 0.628 377 A CB -0.273 18.744 19.000 0.029 0.000 0.816 377 A HN 0.294 nan 8.150 nan 0.000 0.444 378 I N -0.630 119.957 120.570 0.029 0.000 2.179 378 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 378 I C 2.192 178.323 176.117 0.023 0.000 1.088 378 I CA 0.838 62.154 61.300 0.027 0.000 1.357 378 I CB -0.228 37.792 38.000 0.034 0.000 1.051 378 I HN 0.213 nan 8.210 nan 0.000 0.409 379 L N -0.428 120.809 121.223 0.023 0.000 2.027 379 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 379 L C 1.116 177.995 176.870 0.015 0.000 1.074 379 L CA 1.715 56.566 54.840 0.018 0.000 0.745 379 L CB -0.820 41.248 42.059 0.015 0.000 0.898 379 L HN 0.317 nan 8.230 nan 0.000 0.433 380 Q N 0.000 119.809 119.800 0.016 0.000 2.315 380 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 380 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 380 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 380 Q HN 0.000 nan 8.270 nan 0.000 0.481