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 3i2a_1_B DATA FIRST_RESID 200 DATA SEQUENCE GSHMDDDLVD AEGNLVENGG TYYLLPHIWA HGGGIETAKT GNEPcPLTVV DATA SEQUENCE RSPNEVSKGE PIRISSPYRI RFIPRGSLVA LGFANPPScA ASPWWTVVDS DATA SEQUENCE PQGPAVKLSQ QKLPEKDILV FKFEKVSHSN IHVYKLLYcQ HDEEDVKcDQ DATA SEQUENCE YIGIHRDRNG NRRLVVTEEN PLELVLLKAK 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 200 G HA2 0.000 nan 3.960 nan 0.000 0.244 200 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 200 G C 0.000 174.890 174.900 -0.017 0.000 0.946 200 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 201 S N -0.182 115.495 115.700 -0.038 0.000 3.012 201 S HA 0.961 5.431 4.470 -0.001 0.000 0.254 201 S C 0.197 174.841 174.600 0.073 0.000 1.030 201 S CA -0.243 57.962 58.200 0.008 0.000 1.053 201 S CB 0.824 64.024 63.200 -0.000 0.000 1.286 201 S HN 1.733 nan 8.310 nan 0.000 0.633 202 H N 0.007 119.080 119.070 0.004 0.000 6.340 202 H HA -0.069 4.487 4.556 -0.000 0.000 0.895 202 H C 0.672 176.001 175.328 0.002 0.000 1.980 202 H CA -0.322 55.727 56.048 0.002 0.000 1.392 202 H CB -0.513 29.251 29.762 0.004 0.000 4.727 202 H HN 0.571 nan 8.280 nan 0.000 0.697 203 M N 0.744 120.415 119.600 0.119 0.000 2.217 203 M HA -0.298 4.182 4.480 -0.001 0.000 0.249 203 M C 1.487 177.788 176.300 0.002 0.000 0.939 203 M CA 2.327 57.641 55.300 0.023 0.000 0.984 203 M CB -1.289 31.291 32.600 -0.034 0.000 1.472 203 M HN 0.720 nan 8.290 nan 0.000 0.390 204 D N 2.258 122.661 120.400 0.004 0.000 2.890 204 D HA -0.088 4.551 4.640 -0.001 0.000 0.232 204 D C 0.036 176.378 176.300 0.070 0.000 1.206 204 D CA 0.616 54.636 54.000 0.032 0.000 1.108 204 D CB -0.756 40.087 40.800 0.071 0.000 1.198 204 D HN 0.620 nan 8.370 nan 0.000 0.439 205 D N -0.371 120.059 120.400 0.050 0.000 2.865 205 D HA 0.140 4.780 4.640 -0.001 0.000 0.347 205 D C -0.675 175.650 176.300 0.041 0.000 1.498 205 D CA -0.528 53.509 54.000 0.062 0.000 0.787 205 D CB 0.175 41.010 40.800 0.059 0.000 1.190 205 D HN -0.006 nan 8.370 nan 0.000 0.445 206 D N 0.528 120.938 120.400 0.015 0.000 2.736 206 D HA 0.313 4.953 4.640 -0.001 0.000 0.223 206 D C -0.058 176.204 176.300 -0.064 0.000 1.231 206 D CA -0.482 53.507 54.000 -0.018 0.000 0.818 206 D CB 2.712 43.479 40.800 -0.054 0.000 1.587 206 D HN 0.042 nan 8.370 nan 0.000 0.463 207 L N 1.132 122.274 121.223 -0.136 0.000 2.416 207 L HA 0.298 4.638 4.340 -0.001 0.000 0.272 207 L C 0.030 176.725 176.870 -0.292 0.000 1.161 207 L CA -0.352 54.313 54.840 -0.292 0.000 0.845 207 L CB 0.652 42.393 42.059 -0.529 0.000 1.119 207 L HN 0.005 nan 8.230 nan 0.000 0.464 208 V N 1.852 121.610 119.914 -0.260 0.000 2.513 208 V HA 0.219 4.338 4.120 -0.001 0.000 0.299 208 V C -0.057 175.875 176.094 -0.270 0.000 1.035 208 V CA -0.935 61.120 62.300 -0.408 0.000 0.889 208 V CB 1.802 32.994 31.823 -1.052 0.000 0.988 208 V HN 0.824 nan 8.190 nan 0.000 0.440 209 D N 4.015 124.300 120.400 -0.192 0.000 2.447 209 D HA 0.348 4.988 4.640 -0.001 0.000 0.265 209 D C 1.235 177.554 176.300 0.032 0.000 1.250 209 D CA 0.081 54.052 54.000 -0.048 0.000 1.046 209 D CB 0.975 41.847 40.800 0.120 0.000 1.095 209 D HN 0.471 nan 8.370 nan 0.000 0.555 210 A N -0.381 122.500 122.820 0.102 0.000 1.902 210 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 210 A C 1.711 179.358 177.584 0.106 0.000 1.181 210 A CA 1.238 53.346 52.037 0.119 0.000 0.623 210 A CB -0.682 18.404 19.000 0.144 0.000 0.818 210 A HN 0.542 nan 8.150 nan 0.000 0.443 211 E N -0.797 119.457 120.200 0.092 0.000 2.512 211 E HA 0.164 4.513 4.350 -0.001 0.000 0.195 211 E C 1.237 177.865 176.600 0.046 0.000 1.083 211 E CA 0.639 57.082 56.400 0.071 0.000 0.873 211 E CB -0.660 29.079 29.700 0.065 0.000 0.897 211 E HN 0.836 nan 8.360 nan 0.000 0.514 212 G N 1.373 110.193 108.800 0.034 0.000 2.159 212 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.256 212 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.256 212 G C 0.127 174.980 174.900 -0.080 0.000 0.977 212 G CA 0.023 45.122 45.100 -0.001 0.000 0.652 212 G HN 0.203 nan 8.290 nan 0.000 0.531 213 N N 0.089 118.748 118.700 -0.070 0.000 2.443 213 N HA 0.532 5.272 4.740 -0.001 0.000 0.295 213 N C 0.778 176.203 175.510 -0.141 0.000 1.076 213 N CA -0.612 52.384 53.050 -0.091 0.000 0.919 213 N CB 1.236 39.712 38.487 -0.018 0.000 1.176 213 N HN 0.224 nan 8.380 nan 0.000 0.487 214 L N 1.235 122.310 121.223 -0.247 0.000 2.559 214 L HA 0.005 4.345 4.340 -0.001 0.000 0.282 214 L C 0.377 177.199 176.870 -0.080 0.000 1.232 214 L CA -0.139 54.510 54.840 -0.317 0.000 0.885 214 L CB 0.116 41.690 42.059 -0.808 0.000 1.131 214 L HN 0.123 nan 8.230 nan 0.000 0.498 215 V N 3.440 123.289 119.914 -0.109 0.000 2.655 215 V HA 0.006 4.125 4.120 -0.001 0.000 0.300 215 V C 0.457 176.660 176.094 0.183 0.000 1.044 215 V CA -0.151 62.090 62.300 -0.099 0.000 1.095 215 V CB 0.756 32.315 31.823 -0.440 0.000 0.952 215 V HN 0.694 nan 8.190 nan 0.000 0.485 216 E N 2.987 123.369 120.200 0.303 0.000 2.156 216 E HA 0.219 4.569 4.350 -0.001 0.000 0.279 216 E C -0.309 176.387 176.600 0.161 0.000 0.965 216 E CA -0.693 55.861 56.400 0.256 0.000 0.789 216 E CB 1.151 30.982 29.700 0.218 0.000 1.098 216 E HN 0.676 nan 8.360 nan 0.000 0.397 217 N N 1.517 120.261 118.700 0.074 0.000 2.411 217 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 217 N C 0.834 176.378 175.510 0.056 0.000 1.248 217 N CA 1.638 54.717 53.050 0.047 0.000 0.885 217 N CB 0.402 38.896 38.487 0.011 0.000 1.062 217 N HN 0.722 nan 8.380 nan 0.000 0.471 218 G N 1.453 110.302 108.800 0.081 0.000 2.162 218 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.260 218 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.260 218 G C 0.459 175.410 174.900 0.085 0.000 0.976 218 G CA 0.276 45.431 45.100 0.092 0.000 0.655 218 G HN 0.940 nan 8.290 nan 0.000 0.533 219 G N -0.533 108.344 108.800 0.129 0.000 2.504 219 G HA2 0.691 4.651 3.960 -0.001 0.000 0.288 219 G HA3 0.691 4.651 3.960 -0.001 0.000 0.288 219 G C 0.326 175.253 174.900 0.045 0.000 1.182 219 G CA 0.551 45.699 45.100 0.079 0.000 0.894 219 G HN 1.199 nan 8.290 nan 0.000 0.521 220 T N -1.467 112.965 114.554 -0.204 0.000 2.799 220 T HA 0.630 4.980 4.350 -0.001 0.000 0.286 220 T C -0.988 173.356 174.700 -0.593 0.000 0.973 220 T CA -0.368 61.574 62.100 -0.264 0.000 1.035 220 T CB 0.883 69.591 68.868 -0.266 0.000 0.932 220 T HN 0.378 nan 8.240 nan 0.000 0.469 221 Y N 0.316 120.472 120.300 -0.240 0.000 2.609 221 Y HA 0.511 5.064 4.550 0.006 0.000 0.342 221 Y C -0.802 174.947 175.900 -0.251 0.000 1.058 221 Y CA -1.656 56.299 58.100 -0.243 0.000 1.055 221 Y CB 1.909 40.294 38.460 -0.124 0.000 1.292 221 Y HN 0.661 nan 8.280 nan 0.000 0.476 222 Y N 1.755 122.180 120.300 0.207 0.000 2.331 222 Y HA 0.481 5.030 4.550 -0.002 0.000 0.338 222 Y C -0.868 175.142 175.900 0.182 0.000 0.992 222 Y CA -0.961 57.243 58.100 0.173 0.000 1.121 222 Y CB 1.006 39.550 38.460 0.140 0.000 1.184 222 Y HN 0.235 nan 8.280 nan 0.000 0.469 223 L N 5.642 127.070 121.223 0.343 0.000 2.268 223 L HA 0.381 4.720 4.340 -0.001 0.000 0.289 223 L C -0.618 176.408 176.870 0.260 0.000 1.064 223 L CA 0.009 55.014 54.840 0.275 0.000 0.824 223 L CB 0.099 42.331 42.059 0.289 0.000 1.202 223 L HN 0.513 nan 8.230 nan 0.000 0.433 224 L N 5.675 127.031 121.223 0.222 0.000 2.354 224 L HA 0.661 5.001 4.340 -0.001 0.000 0.269 224 L C -2.180 174.777 176.870 0.144 0.000 1.005 224 L CA -1.884 53.065 54.840 0.182 0.000 0.819 224 L CB 2.464 44.626 42.059 0.172 0.000 1.311 224 L HN 0.372 nan 8.230 nan 0.000 0.423 225 P HA 0.024 nan 4.420 nan 0.000 0.275 225 P C -0.247 177.004 177.300 -0.082 0.000 1.227 225 P CA -0.050 63.091 63.100 0.068 0.000 0.781 225 P CB 1.178 32.939 31.700 0.100 0.000 0.906 226 H N 3.502 122.455 119.070 -0.194 0.000 2.357 226 H HA -0.003 4.553 4.556 -0.001 0.000 0.301 226 H C 0.644 175.619 175.328 -0.589 0.000 1.082 226 H CA 1.333 57.178 56.048 -0.337 0.000 1.342 226 H CB -0.139 29.514 29.762 -0.181 0.000 1.389 226 H HN 0.190 nan 8.280 nan 0.000 0.511 227 I N 1.716 121.905 120.570 -0.636 0.000 2.308 227 I HA -0.090 4.079 4.170 -0.001 0.000 0.293 227 I C 0.474 176.305 176.117 -0.476 0.000 1.078 227 I CA -0.361 60.493 61.300 -0.744 0.000 1.292 227 I CB -0.653 36.791 38.000 -0.926 0.000 1.423 227 I HN 0.498 nan 8.210 nan 0.000 0.493 228 W N 4.923 126.103 121.300 -0.200 0.000 2.305 228 W HA -0.246 4.413 4.660 -0.002 0.000 0.308 228 W C 2.326 178.825 176.519 -0.034 0.000 1.226 228 W CA 1.213 58.505 57.345 -0.089 0.000 1.253 228 W CB -0.600 28.817 29.460 -0.072 0.000 1.146 228 W HN 0.641 nan 8.180 nan 0.000 0.507 229 A N -0.231 122.714 122.820 0.208 0.000 2.125 229 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 229 A C 1.517 179.243 177.584 0.237 0.000 1.156 229 A CA 1.623 53.770 52.037 0.183 0.000 0.671 229 A CB -1.250 17.843 19.000 0.156 0.000 0.794 229 A HN 0.593 nan 8.150 nan 0.000 0.459 230 H N -1.150 117.963 119.070 0.071 0.000 2.456 230 H HA 0.196 4.751 4.556 -0.001 0.000 0.296 230 H C 1.435 176.801 175.328 0.063 0.000 1.079 230 H CA 0.044 56.125 56.048 0.054 0.000 1.322 230 H CB 0.158 29.948 29.762 0.046 0.000 1.388 230 H HN 0.675 nan 8.280 nan 0.000 0.538 231 G N -1.064 107.860 108.800 0.206 0.000 2.260 231 G HA2 0.109 4.068 3.960 -0.001 0.000 0.250 231 G HA3 0.109 4.068 3.960 -0.001 0.000 0.250 231 G C -0.113 174.870 174.900 0.139 0.000 1.340 231 G CA -0.499 44.687 45.100 0.143 0.000 1.056 231 G HN 0.454 nan 8.290 nan 0.000 0.471 232 G N -0.828 108.039 108.800 0.112 0.000 2.890 232 G HA2 0.780 4.739 3.960 -0.001 0.000 0.189 232 G HA3 0.780 4.739 3.960 -0.001 0.000 0.189 232 G C 0.802 175.775 174.900 0.123 0.000 1.342 232 G CA 0.576 45.738 45.100 0.103 0.000 1.026 232 G HN 1.691 nan 8.290 nan 0.000 0.579 233 G N -1.345 107.525 108.800 0.117 0.000 2.588 233 G HA2 0.431 4.391 3.960 -0.001 0.000 0.278 233 G HA3 0.431 4.391 3.960 -0.001 0.000 0.278 233 G C -0.148 174.872 174.900 0.200 0.000 1.307 233 G CA -0.542 44.663 45.100 0.176 0.000 1.016 233 G HN 0.362 nan 8.290 nan 0.000 0.503 234 I N 0.697 121.436 120.570 0.282 0.000 2.472 234 I HA 0.354 4.523 4.170 -0.001 0.000 0.290 234 I C 0.489 176.837 176.117 0.385 0.000 1.016 234 I CA -0.127 61.362 61.300 0.314 0.000 1.348 234 I CB 0.637 38.880 38.000 0.405 0.000 1.417 234 I HN 0.841 nan 8.210 nan 0.000 0.521 235 E N 2.909 123.272 120.200 0.271 0.000 2.408 235 E HA 0.578 4.928 4.350 -0.001 0.000 0.266 235 E C -1.006 175.569 176.600 -0.042 0.000 1.025 235 E CA -0.929 55.527 56.400 0.094 0.000 0.881 235 E CB 1.425 31.135 29.700 0.016 0.000 1.660 235 E HN 0.498 nan 8.360 nan 0.000 0.458 236 T N -1.919 112.488 114.554 -0.246 0.000 2.948 236 T HA 0.862 5.212 4.350 -0.001 0.000 0.285 236 T C -0.350 174.281 174.700 -0.115 0.000 1.019 236 T CA -0.303 61.676 62.100 -0.203 0.000 1.013 236 T CB 1.599 70.282 68.868 -0.309 0.000 1.117 236 T HN 0.878 nan 8.240 nan 0.000 0.533 237 A N 0.929 123.699 122.820 -0.083 0.000 2.604 237 A HA 0.695 5.015 4.320 -0.001 0.000 0.295 237 A C -0.970 176.586 177.584 -0.045 0.000 1.067 237 A CA -1.052 50.952 52.037 -0.056 0.000 0.683 237 A CB 1.497 20.473 19.000 -0.040 0.000 1.281 237 A HN 0.982 nan 8.150 nan 0.000 0.407 238 K N 1.522 121.900 120.400 -0.036 0.000 2.264 238 K HA 0.544 4.863 4.320 -0.001 0.000 0.277 238 K C -0.114 176.475 176.600 -0.019 0.000 1.067 238 K CA 0.169 56.440 56.287 -0.026 0.000 0.900 238 K CB 0.558 33.043 32.500 -0.024 0.000 1.124 238 K HN 0.899 nan 8.250 nan 0.000 0.469 239 T N 0.742 115.287 114.554 -0.015 0.000 2.942 239 T HA 0.696 5.046 4.350 -0.001 0.000 0.289 239 T C 0.843 175.540 174.700 -0.005 0.000 1.044 239 T CA -0.072 62.023 62.100 -0.009 0.000 1.023 239 T CB 1.618 70.482 68.868 -0.007 0.000 1.123 239 T HN 0.737 nan 8.240 nan 0.000 0.512 240 G N 2.615 111.414 108.800 -0.002 0.000 2.651 240 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.315 240 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.315 240 G C 0.337 175.236 174.900 -0.002 0.000 1.258 240 G CA 0.679 45.779 45.100 -0.001 0.000 1.002 240 G HN 0.978 nan 8.290 nan 0.000 0.551 241 N N 1.955 120.654 118.700 -0.001 0.000 2.279 241 N HA 0.335 5.075 4.740 -0.001 0.000 0.226 241 N C 0.009 175.519 175.510 -0.001 0.000 1.126 241 N CA 0.305 53.354 53.050 -0.001 0.000 0.846 241 N CB 0.639 39.127 38.487 0.001 0.000 1.050 241 N HN 0.641 nan 8.380 nan 0.000 0.502 242 E N 1.733 121.931 120.200 -0.002 0.000 2.417 242 E HA -0.005 4.345 4.350 -0.001 0.000 0.261 242 E C -1.370 175.227 176.600 -0.004 0.000 1.000 242 E CA -1.217 55.181 56.400 -0.002 0.000 0.919 242 E CB 0.899 30.596 29.700 -0.006 0.000 0.955 242 E HN 0.242 nan 8.360 nan 0.000 0.455 243 P HA -0.017 nan 4.420 nan 0.000 0.245 243 P C -0.101 177.195 177.300 -0.006 0.000 1.212 243 P CA 0.310 63.409 63.100 -0.003 0.000 0.774 243 P CB -0.157 31.544 31.700 0.000 0.000 0.999 244 c N -4.979 113.616 118.600 -0.009 0.000 3.259 244 c HA 0.506 5.076 4.570 -0.001 0.000 0.344 244 c C -3.119 170.958 174.090 -0.022 0.000 1.401 244 c CA -2.519 53.800 56.329 -0.016 0.000 1.219 244 c CB 0.752 43.255 42.510 -0.012 0.000 1.521 244 c HN -0.196 nan 8.230 nan 0.000 0.455 245 P HA 0.285 nan 4.420 nan 0.000 0.262 245 P C 0.177 177.450 177.300 -0.045 0.000 1.455 245 P CA 0.569 63.636 63.100 -0.055 0.000 1.217 245 P CB -0.348 31.299 31.700 -0.088 0.000 1.625 246 L N 0.690 121.898 121.223 -0.024 0.000 2.766 246 L HA 0.164 4.504 4.340 -0.001 0.000 0.242 246 L C 0.445 177.307 176.870 -0.013 0.000 1.136 246 L CA 0.292 55.131 54.840 -0.002 0.000 0.933 246 L CB 0.290 42.356 42.059 0.011 0.000 1.241 246 L HN 0.110 nan 8.230 nan 0.000 0.522 247 T N 0.943 115.476 114.554 -0.034 0.000 2.749 247 T HA 0.360 4.710 4.350 -0.001 0.000 0.287 247 T C 0.102 174.757 174.700 -0.075 0.000 0.970 247 T CA -0.251 61.819 62.100 -0.051 0.000 0.980 247 T CB 2.279 71.124 68.868 -0.038 0.000 0.924 247 T HN -0.254 nan 8.240 nan 0.000 0.456 248 V N 5.317 125.148 119.914 -0.138 0.000 2.508 248 V HA 0.481 4.601 4.120 -0.001 0.000 0.281 248 V C 0.488 176.495 176.094 -0.145 0.000 1.041 248 V CA -0.274 61.902 62.300 -0.207 0.000 1.016 248 V CB 0.460 31.893 31.823 -0.651 0.000 0.984 248 V HN 0.785 nan 8.190 nan 0.000 0.478 249 V N 2.894 122.771 119.914 -0.061 0.000 3.181 249 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 249 V C -0.524 175.586 176.094 0.027 0.000 1.214 249 V CA -1.359 60.926 62.300 -0.025 0.000 1.053 249 V CB 2.101 33.913 31.823 -0.018 0.000 1.069 249 V HN 0.852 nan 8.190 nan 0.000 0.441 250 R N 1.424 121.946 120.500 0.036 0.000 2.368 250 R HA 0.639 4.978 4.340 -0.001 0.000 0.302 250 R C 0.137 176.472 176.300 0.059 0.000 1.002 250 R CA 0.086 56.229 56.100 0.072 0.000 0.929 250 R CB 1.559 31.906 30.300 0.077 0.000 1.073 250 R HN 1.114 nan 8.270 nan 0.000 0.464 251 S N 4.033 119.777 115.700 0.073 0.000 2.562 251 S HA 0.164 4.634 4.470 -0.001 0.000 0.281 251 S C -1.424 173.205 174.600 0.049 0.000 1.333 251 S CA -1.439 56.792 58.200 0.052 0.000 1.052 251 S CB 1.041 64.274 63.200 0.055 0.000 0.884 251 S HN 0.691 nan 8.310 nan 0.000 0.506 252 P HA -0.019 nan 4.420 nan 0.000 0.231 252 P C -0.020 177.301 177.300 0.035 0.000 1.168 252 P CA 0.291 63.410 63.100 0.030 0.000 0.779 252 P CB -0.173 31.535 31.700 0.014 0.000 0.844 253 N N 1.404 120.123 118.700 0.032 0.000 2.415 253 N HA 0.002 4.742 4.740 -0.001 0.000 0.250 253 N C 0.706 176.241 175.510 0.042 0.000 1.127 253 N CA 0.166 53.233 53.050 0.028 0.000 0.945 253 N CB 0.312 38.809 38.487 0.015 0.000 1.196 253 N HN -0.177 nan 8.380 nan 0.000 0.499 254 E N 1.764 121.995 120.200 0.051 0.000 2.273 254 E HA -0.138 4.211 4.350 -0.001 0.000 0.198 254 E C 1.320 177.957 176.600 0.062 0.000 1.002 254 E CA 0.964 57.410 56.400 0.077 0.000 0.828 254 E CB 0.155 29.901 29.700 0.076 0.000 0.747 254 E HN 0.408 nan 8.360 nan 0.000 0.491 255 V N -0.107 119.822 119.914 0.025 0.000 3.406 255 V HA 0.013 4.132 4.120 -0.001 0.000 0.263 255 V C 0.919 177.007 176.094 -0.010 0.000 1.172 255 V CA 0.421 62.722 62.300 0.002 0.000 1.140 255 V CB 0.348 32.161 31.823 -0.017 0.000 0.784 255 V HN 0.111 nan 8.190 nan 0.000 0.467 256 S N 0.002 115.700 115.700 -0.002 0.000 2.513 256 S HA 0.217 4.687 4.470 -0.001 0.000 0.276 256 S C 0.938 175.512 174.600 -0.043 0.000 1.254 256 S CA -0.474 57.711 58.200 -0.025 0.000 1.053 256 S CB 0.975 64.173 63.200 -0.004 0.000 0.958 256 S HN 0.401 nan 8.310 nan 0.000 0.491 257 K N 3.321 123.629 120.400 -0.153 0.000 2.459 257 K HA 0.211 4.530 4.320 -0.001 0.000 0.193 257 K C 1.313 177.853 176.600 -0.100 0.000 1.030 257 K CA 0.451 56.566 56.287 -0.287 0.000 1.026 257 K CB -0.333 31.623 32.500 -0.906 0.000 0.809 257 K HN 0.953 nan 8.250 nan 0.000 0.504 258 G N 1.707 110.509 108.800 0.005 0.000 2.593 258 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 258 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 258 G C -0.854 174.205 174.900 0.265 0.000 1.312 258 G CA -0.611 44.575 45.100 0.144 0.000 0.896 258 G HN 0.151 nan 8.290 nan 0.000 0.574 259 E N 1.516 121.926 120.200 0.350 0.000 2.331 259 E HA 0.429 4.779 4.350 -0.001 0.000 0.272 259 E C -2.174 174.693 176.600 0.445 0.000 1.036 259 E CA -1.473 55.161 56.400 0.391 0.000 0.864 259 E CB 0.882 30.844 29.700 0.437 0.000 1.035 259 E HN 0.214 nan 8.360 nan 0.000 0.408 260 P HA 0.212 nan 4.420 nan 0.000 0.276 260 P C -0.476 176.860 177.300 0.061 0.000 1.235 260 P CA 0.251 63.334 63.100 -0.028 0.000 0.772 260 P CB 0.432 32.088 31.700 -0.073 0.000 0.871 261 I N 3.621 124.179 120.570 -0.019 0.000 2.465 261 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 261 I C 0.578 176.652 176.117 -0.071 0.000 1.014 261 I CA -0.829 60.432 61.300 -0.065 0.000 1.093 261 I CB 1.985 39.928 38.000 -0.095 0.000 1.267 261 I HN 0.100 nan 8.210 nan 0.000 0.431 262 R N 5.987 126.414 120.500 -0.121 0.000 2.297 262 R HA 0.609 4.949 4.340 -0.001 0.000 0.308 262 R C -0.898 175.419 176.300 0.028 0.000 1.029 262 R CA -0.513 55.583 56.100 -0.007 0.000 0.929 262 R CB 1.297 31.595 30.300 -0.003 0.000 1.046 262 R HN 0.511 nan 8.270 nan 0.000 0.461 263 I N 2.148 122.768 120.570 0.084 0.000 2.328 263 I HA 0.203 4.373 4.170 -0.001 0.000 0.287 263 I C -0.403 175.757 176.117 0.071 0.000 1.012 263 I CA -0.170 61.158 61.300 0.047 0.000 1.195 263 I CB 1.710 39.691 38.000 -0.033 0.000 1.350 263 I HN 0.467 nan 8.210 nan 0.000 0.464 264 S N 3.997 119.732 115.700 0.059 0.000 2.478 264 S HA 0.372 4.841 4.470 -0.001 0.000 0.312 264 S C -0.238 174.302 174.600 -0.101 0.000 1.094 264 S CA -0.542 57.652 58.200 -0.011 0.000 1.081 264 S CB 1.872 65.052 63.200 -0.034 0.000 1.007 264 S HN 0.639 nan 8.310 nan 0.000 0.475 265 S N 3.300 118.948 115.700 -0.087 0.000 2.585 265 S HA 0.445 4.915 4.470 -0.001 0.000 0.277 265 S C -1.725 172.718 174.600 -0.263 0.000 1.241 265 S CA -1.767 56.346 58.200 -0.145 0.000 1.041 265 S CB 0.723 63.915 63.200 -0.014 0.000 0.987 265 S HN 0.525 nan 8.310 nan 0.000 0.512 266 P HA 0.086 nan 4.420 nan 0.000 0.245 266 P C -0.502 176.540 177.300 -0.430 0.000 1.212 266 P CA 0.265 63.070 63.100 -0.493 0.000 0.774 266 P CB -0.140 31.216 31.700 -0.574 0.000 0.999 267 Y N 0.045 120.313 120.300 -0.053 0.000 2.374 267 Y HA 0.418 4.967 4.550 -0.001 0.000 0.322 267 Y C 1.475 177.351 175.900 -0.041 0.000 1.275 267 Y CA -1.366 56.709 58.100 -0.042 0.000 1.307 267 Y CB 0.640 39.081 38.460 -0.032 0.000 1.282 267 Y HN -0.343 nan 8.280 nan 0.000 0.509 268 R N 2.677 123.265 120.500 0.147 0.000 3.701 268 R HA 0.379 4.719 4.340 -0.001 0.000 0.210 268 R C -1.566 174.757 176.300 0.038 0.000 1.598 268 R CA 0.133 56.266 56.100 0.054 0.000 1.427 268 R CB -1.161 29.159 30.300 0.034 0.000 1.339 268 R HN 0.712 nan 8.270 nan 0.000 0.720 269 I N 0.275 120.866 120.570 0.037 0.000 3.174 269 I HA 0.423 4.592 4.170 -0.001 0.000 0.313 269 I C 0.400 176.476 176.117 -0.069 0.000 1.155 269 I CA -1.033 60.266 61.300 -0.001 0.000 0.977 269 I CB 2.019 40.055 38.000 0.059 0.000 1.248 269 I HN 0.406 nan 8.210 nan 0.000 0.453 270 R N 2.769 123.160 120.500 -0.182 0.000 2.167 270 R HA 0.296 4.636 4.340 -0.001 0.000 0.201 270 R C -0.501 175.567 176.300 -0.386 0.000 1.024 270 R CA 0.274 56.149 56.100 -0.375 0.000 1.053 270 R CB 0.228 30.124 30.300 -0.674 0.000 0.987 270 R HN 0.478 nan 8.270 nan 0.000 0.493 271 F N 1.449 121.405 119.950 0.011 0.000 2.450 271 F HA 0.418 4.944 4.527 -0.001 0.000 0.332 271 F C 0.329 176.126 175.800 -0.005 0.000 1.093 271 F CA -1.374 56.622 58.000 -0.006 0.000 1.003 271 F CB 1.524 40.515 39.000 -0.014 0.000 1.151 271 F HN -0.194 nan 8.300 nan 0.000 0.474 272 I N 4.969 125.639 120.570 0.166 0.000 2.436 272 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 272 I C -2.193 173.964 176.117 0.067 0.000 1.083 272 I CA -2.247 59.102 61.300 0.082 0.000 1.372 272 I CB 0.237 38.237 38.000 0.001 0.000 1.408 272 I HN 0.205 nan 8.210 nan 0.000 0.516 273 P HA 0.221 nan 4.420 nan 0.000 0.280 273 P C -0.262 177.074 177.300 0.061 0.000 1.244 273 P CA -0.661 62.479 63.100 0.066 0.000 0.784 273 P CB 1.059 32.796 31.700 0.062 0.000 0.913 274 R N 2.116 122.649 120.500 0.055 0.000 2.679 274 R HA 0.312 4.652 4.340 -0.001 0.000 0.268 274 R C 1.434 177.784 176.300 0.083 0.000 1.044 274 R CA 1.624 57.770 56.100 0.078 0.000 1.105 274 R CB -0.704 29.661 30.300 0.107 0.000 0.989 274 R HN 0.824 nan 8.270 nan 0.000 0.447 275 G N 1.472 110.330 108.800 0.096 0.000 2.179 275 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 275 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 275 G C 0.051 174.994 174.900 0.071 0.000 0.977 275 G CA 0.390 45.535 45.100 0.076 0.000 0.641 275 G HN 0.747 nan 8.290 nan 0.000 0.533 276 S N -0.157 115.598 115.700 0.091 0.000 2.586 276 S HA 0.687 5.157 4.470 -0.001 0.000 0.274 276 S C 0.700 175.344 174.600 0.074 0.000 1.281 276 S CA -0.691 57.580 58.200 0.118 0.000 1.035 276 S CB 0.586 63.888 63.200 0.170 0.000 0.962 276 S HN 0.489 nan 8.310 nan 0.000 0.512 277 L N 4.551 125.799 121.223 0.042 0.000 2.380 277 L HA 0.441 4.781 4.340 -0.001 0.000 0.273 277 L C -0.010 176.830 176.870 -0.051 0.000 1.138 277 L CA -0.446 54.376 54.840 -0.030 0.000 0.832 277 L CB 1.057 43.068 42.059 -0.080 0.000 1.124 277 L HN 0.575 nan 8.230 nan 0.000 0.454 278 V N 0.600 120.501 119.914 -0.022 0.000 3.102 278 V HA 0.943 5.062 4.120 -0.001 0.000 0.312 278 V C -0.372 175.732 176.094 0.017 0.000 1.135 278 V CA -0.858 61.428 62.300 -0.022 0.000 1.022 278 V CB 1.782 33.633 31.823 0.045 0.000 1.056 278 V HN 0.771 nan 8.190 nan 0.000 0.436 279 A N 2.731 125.515 122.820 -0.061 0.000 2.324 279 A HA 0.920 5.240 4.320 -0.001 0.000 0.330 279 A C -0.787 176.829 177.584 0.052 0.000 1.165 279 A CA -0.769 51.248 52.037 -0.032 0.000 0.813 279 A CB 1.071 19.781 19.000 -0.483 0.000 1.197 279 A HN 0.988 nan 8.150 nan 0.000 0.484 280 L N 1.820 123.057 121.223 0.023 0.000 2.362 280 L HA 0.763 5.103 4.340 -0.001 0.000 0.275 280 L C 0.398 176.867 176.870 -0.668 0.000 0.998 280 L CA -0.425 54.105 54.840 -0.516 0.000 0.820 280 L CB 2.310 43.556 42.059 -1.354 0.000 1.270 280 L HN 0.885 nan 8.230 nan 0.000 0.415 281 G N 1.538 109.938 108.800 -0.667 0.000 2.696 281 G HA2 0.600 4.560 3.960 -0.001 0.000 0.295 281 G HA3 0.600 4.560 3.960 -0.001 0.000 0.295 281 G C -1.508 173.033 174.900 -0.598 0.000 1.398 281 G CA -0.535 44.096 45.100 -0.783 0.000 0.920 281 G HN 0.248 nan 8.290 nan 0.000 0.492 282 F N 1.502 121.365 119.950 -0.145 0.000 2.438 282 F HA 0.405 4.930 4.527 -0.003 0.000 0.356 282 F C 1.704 177.406 175.800 -0.163 0.000 1.099 282 F CA 0.028 58.002 58.000 -0.044 0.000 1.185 282 F CB 1.915 40.962 39.000 0.079 0.000 1.115 282 F HN 0.592 nan 8.300 nan 0.000 0.526 283 A N 3.174 126.022 122.820 0.047 0.000 2.019 283 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 283 A C 0.858 178.441 177.584 -0.001 0.000 1.164 283 A CA 1.121 53.138 52.037 -0.034 0.000 0.644 283 A CB -0.321 18.659 19.000 -0.032 0.000 0.805 283 A HN 0.713 nan 8.150 nan 0.000 0.449 284 N N 0.726 119.461 118.700 0.057 0.000 2.918 284 N HA 0.265 5.005 4.740 -0.001 0.000 0.270 284 N C -3.054 172.461 175.510 0.008 0.000 1.536 284 N CA -0.864 52.199 53.050 0.021 0.000 0.877 284 N CB 1.132 39.629 38.487 0.015 0.000 1.190 284 N HN 0.359 nan 8.380 nan 0.000 0.492 285 P HA 0.379 nan 4.420 nan 0.000 0.276 285 P C -2.639 174.639 177.300 -0.036 0.000 1.244 285 P CA -1.075 62.029 63.100 0.007 0.000 0.801 285 P CB 0.198 31.934 31.700 0.060 0.000 1.006 286 P HA 0.002 nan 4.420 nan 0.000 0.268 286 P C 1.339 178.628 177.300 -0.019 0.000 1.204 286 P CA 0.116 63.186 63.100 -0.050 0.000 0.768 286 P CB 0.203 31.867 31.700 -0.059 0.000 0.842 287 S N 1.871 117.561 115.700 -0.017 0.000 2.372 287 S HA -0.302 4.168 4.470 -0.001 0.000 0.227 287 S C 1.915 176.517 174.600 0.002 0.000 1.044 287 S CA 1.740 59.937 58.200 -0.006 0.000 1.050 287 S CB -1.879 61.317 63.200 -0.007 0.000 0.901 287 S HN 0.730 nan 8.310 nan 0.000 0.447 288 c N 2.318 120.919 118.600 0.001 0.000 2.422 288 c HA 0.521 5.091 4.570 -0.001 0.000 0.286 288 c C 1.558 175.660 174.090 0.021 0.000 1.412 288 c CA -0.943 55.391 56.329 0.009 0.000 1.786 288 c CB -2.285 40.228 42.510 0.005 0.000 1.835 288 c HN 0.708 nan 8.230 nan 0.000 0.533 289 A N 0.560 123.395 122.820 0.024 0.000 2.450 289 A HA 0.604 4.924 4.320 -0.001 0.000 0.255 289 A C 1.561 179.173 177.584 0.046 0.000 1.096 289 A CA 0.508 52.572 52.037 0.045 0.000 0.778 289 A CB 0.220 19.254 19.000 0.057 0.000 1.031 289 A HN 1.054 nan 8.150 nan 0.000 0.494 290 A N 2.602 125.459 122.820 0.061 0.000 1.898 290 A HA 0.253 4.573 4.320 -0.001 0.000 0.216 290 A C 1.374 179.002 177.584 0.074 0.000 1.181 290 A CA 1.774 53.850 52.037 0.065 0.000 0.620 290 A CB -0.496 18.550 19.000 0.076 0.000 0.819 290 A HN 1.839 nan 8.150 nan 0.000 0.442 291 S N -3.280 112.474 115.700 0.091 0.000 2.588 291 S HA 0.584 5.054 4.470 -0.001 0.000 0.275 291 S C -2.729 171.859 174.600 -0.020 0.000 1.130 291 S CA -1.010 57.230 58.200 0.067 0.000 0.855 291 S CB 1.465 64.802 63.200 0.229 0.000 1.116 291 S HN -0.053 nan 8.310 nan 0.000 0.472 292 P HA 0.108 nan 4.420 nan 0.000 0.226 292 P C -0.532 176.573 177.300 -0.326 0.000 1.153 292 P CA 0.383 63.271 63.100 -0.352 0.000 0.777 292 P CB -0.080 31.225 31.700 -0.658 0.000 0.794 293 W N -0.246 121.146 121.300 0.153 0.000 2.216 293 W HA 0.147 4.807 4.660 0.000 0.000 0.326 293 W C 0.227 176.945 176.519 0.332 0.000 1.319 293 W CA -1.068 56.365 57.345 0.147 0.000 1.213 293 W CB -0.011 29.505 29.460 0.093 0.000 1.171 293 W HN -0.066 nan 8.180 nan 0.000 0.557 294 W N 2.029 123.521 121.300 0.320 0.000 2.161 294 W HA 0.483 5.143 4.660 -0.001 0.000 0.344 294 W C 0.348 177.081 176.519 0.356 0.000 1.262 294 W CA -1.111 56.392 57.345 0.264 0.000 1.270 294 W CB 0.207 29.761 29.460 0.156 0.000 1.126 294 W HN 0.217 nan 8.180 nan 0.000 0.598 295 T N -2.416 112.434 114.554 0.492 0.000 2.889 295 T HA 0.544 4.894 4.350 -0.001 0.000 0.315 295 T C -1.504 173.298 174.700 0.171 0.000 1.291 295 T CA -0.960 61.312 62.100 0.286 0.000 1.028 295 T CB 1.427 70.406 68.868 0.185 0.000 1.235 295 T HN 0.101 nan 8.240 nan 0.000 0.491 296 V N 2.295 122.216 119.914 0.013 0.000 2.364 296 V HA 0.543 4.663 4.120 -0.001 0.000 0.272 296 V C -0.122 175.902 176.094 -0.117 0.000 1.036 296 V CA -0.514 61.681 62.300 -0.175 0.000 0.880 296 V CB 1.036 32.417 31.823 -0.736 0.000 0.991 296 V HN 0.854 nan 8.190 nan 0.000 0.460 297 V N 3.732 123.602 119.914 -0.073 0.000 2.581 297 V HA 0.405 4.525 4.120 -0.001 0.000 0.303 297 V C -0.025 176.038 176.094 -0.053 0.000 1.041 297 V CA -0.746 61.531 62.300 -0.038 0.000 0.907 297 V CB 2.095 33.914 31.823 -0.007 0.000 0.994 297 V HN 0.835 nan 8.190 nan 0.000 0.442 298 D N 2.514 122.894 120.400 -0.033 0.000 2.362 298 D HA 0.539 5.178 4.640 -0.001 0.000 0.242 298 D C -0.108 176.177 176.300 -0.025 0.000 1.132 298 D CA 0.481 54.463 54.000 -0.030 0.000 0.907 298 D CB 1.342 42.135 40.800 -0.011 0.000 1.195 298 D HN 0.849 nan 8.370 nan 0.000 0.429 299 S N 0.954 116.637 115.700 -0.028 0.000 2.552 299 S HA 0.395 4.865 4.470 -0.001 0.000 0.272 299 S C -2.434 172.149 174.600 -0.028 0.000 1.150 299 S CA -1.009 57.176 58.200 -0.024 0.000 0.849 299 S CB 1.656 64.840 63.200 -0.026 0.000 1.113 299 S HN 0.158 nan 8.310 nan 0.000 0.458 300 P HA -0.187 nan 4.420 nan 0.000 0.218 300 P C 0.991 178.268 177.300 -0.038 0.000 1.152 300 P CA 1.713 64.799 63.100 -0.024 0.000 0.857 300 P CB -0.030 31.660 31.700 -0.017 0.000 0.787 301 Q N -1.584 118.186 119.800 -0.051 0.000 2.311 301 Q HA 0.288 4.628 4.340 -0.001 0.000 0.203 301 Q C 1.227 177.166 176.000 -0.102 0.000 0.954 301 Q CA 0.967 56.715 55.803 -0.091 0.000 0.885 301 Q CB -0.226 28.448 28.738 -0.106 0.000 0.963 301 Q HN 0.265 nan 8.270 nan 0.000 0.471 302 G N -0.266 108.492 108.800 -0.070 0.000 2.334 302 G HA2 0.013 3.973 3.960 -0.001 0.000 0.315 302 G HA3 0.013 3.973 3.960 -0.001 0.000 0.315 302 G C -3.062 171.802 174.900 -0.060 0.000 1.284 302 G CA -0.934 44.130 45.100 -0.060 0.000 0.985 302 G HN -0.103 nan 8.290 nan 0.000 0.504 303 P HA 0.522 nan 4.420 nan 0.000 0.276 303 P C -0.285 176.949 177.300 -0.110 0.000 1.243 303 P CA 0.535 63.574 63.100 -0.102 0.000 0.768 303 P CB 1.456 33.071 31.700 -0.142 0.000 0.856 304 A N 3.820 126.581 122.820 -0.100 0.000 2.413 304 A HA 0.555 4.874 4.320 -0.001 0.000 0.307 304 A C -0.531 177.008 177.584 -0.076 0.000 1.087 304 A CA -0.784 51.207 52.037 -0.076 0.000 0.750 304 A CB 1.393 20.363 19.000 -0.050 0.000 1.296 304 A HN 0.311 nan 8.150 nan 0.000 0.423 305 V N 3.133 123.006 119.914 -0.068 0.000 2.427 305 V HA 0.331 4.451 4.120 -0.001 0.000 0.268 305 V C 0.064 176.097 176.094 -0.100 0.000 1.046 305 V CA -0.071 62.195 62.300 -0.058 0.000 0.970 305 V CB 0.204 31.950 31.823 -0.129 0.000 1.001 305 V HN 0.816 nan 8.190 nan 0.000 0.476 306 K N 4.452 124.837 120.400 -0.024 0.000 2.409 306 K HA 0.683 5.002 4.320 -0.001 0.000 0.252 306 K C -0.928 175.714 176.600 0.070 0.000 1.036 306 K CA -0.837 55.445 56.287 -0.009 0.000 0.871 306 K CB 2.779 35.288 32.500 0.015 0.000 1.374 306 K HN 0.354 nan 8.250 nan 0.000 0.459 307 L N 0.084 121.361 121.223 0.089 0.000 2.331 307 L HA 0.491 4.830 4.340 -0.001 0.000 0.268 307 L C 0.134 177.077 176.870 0.123 0.000 1.015 307 L CA -0.714 54.225 54.840 0.166 0.000 0.807 307 L CB 1.882 44.046 42.059 0.175 0.000 1.293 307 L HN 0.539 nan 8.230 nan 0.000 0.451 308 S N -0.759 115.021 115.700 0.134 0.000 2.536 308 S HA 0.278 4.747 4.470 -0.001 0.000 0.287 308 S C -0.010 174.641 174.600 0.085 0.000 1.101 308 S CA -0.551 57.709 58.200 0.100 0.000 0.950 308 S CB 1.909 65.174 63.200 0.109 0.000 1.056 308 S HN 0.665 nan 8.310 nan 0.000 0.481 309 Q N 1.243 121.080 119.800 0.062 0.000 2.444 309 Q HA 0.085 4.425 4.340 -0.001 0.000 0.206 309 Q C 0.217 176.249 176.000 0.052 0.000 0.948 309 Q CA 0.442 56.275 55.803 0.050 0.000 0.946 309 Q CB 0.175 28.934 28.738 0.035 0.000 1.027 309 Q HN 0.622 nan 8.270 nan 0.000 0.513 310 Q N 0.273 120.110 119.800 0.061 0.000 2.394 310 Q HA 0.386 4.726 4.340 -0.001 0.000 0.273 310 Q C -1.024 175.023 176.000 0.078 0.000 1.089 310 Q CA -1.061 54.778 55.803 0.059 0.000 0.812 310 Q CB 1.525 30.292 28.738 0.048 0.000 1.353 310 Q HN -0.265 nan 8.270 nan 0.000 0.438 311 K N 1.610 122.055 120.400 0.076 0.000 2.448 311 K HA 0.174 4.494 4.320 -0.001 0.000 0.278 311 K C -0.760 175.892 176.600 0.086 0.000 1.009 311 K CA -0.040 56.303 56.287 0.094 0.000 0.995 311 K CB 0.234 32.781 32.500 0.078 0.000 0.917 311 K HN 0.531 nan 8.250 nan 0.000 0.481 312 L N 6.485 127.773 121.223 0.108 0.000 2.331 312 L HA 0.543 4.883 4.340 -0.001 0.000 0.275 312 L C -1.961 174.936 176.870 0.046 0.000 1.022 312 L CA -2.232 52.658 54.840 0.082 0.000 0.812 312 L CB 0.800 42.925 42.059 0.111 0.000 1.257 312 L HN 0.746 nan 8.230 nan 0.000 0.435 313 P HA 0.117 nan 4.420 nan 0.000 0.274 313 P C 0.368 177.643 177.300 -0.042 0.000 1.231 313 P CA -0.324 62.770 63.100 -0.010 0.000 0.790 313 P CB 1.499 33.193 31.700 -0.010 0.000 0.951 314 E N 2.631 122.787 120.200 -0.073 0.000 2.147 314 E HA -0.246 4.104 4.350 -0.001 0.000 0.199 314 E C 1.743 178.273 176.600 -0.117 0.000 1.005 314 E CA 2.027 58.352 56.400 -0.125 0.000 0.810 314 E CB -0.460 29.162 29.700 -0.130 0.000 0.736 314 E HN 0.510 nan 8.360 nan 0.000 0.460 315 K N -0.461 119.889 120.400 -0.084 0.000 2.442 315 K HA -0.126 4.193 4.320 -0.001 0.000 0.198 315 K C 0.546 177.103 176.600 -0.072 0.000 1.044 315 K CA 1.458 57.696 56.287 -0.082 0.000 0.948 315 K CB 0.162 32.626 32.500 -0.061 0.000 0.762 315 K HN 0.068 nan 8.250 nan 0.000 0.472 316 D N 1.059 121.429 120.400 -0.049 0.000 2.392 316 D HA 0.088 4.728 4.640 -0.001 0.000 0.206 316 D C 1.800 178.094 176.300 -0.009 0.000 1.046 316 D CA 0.398 54.389 54.000 -0.015 0.000 0.865 316 D CB 0.333 41.146 40.800 0.021 0.000 0.969 316 D HN 0.501 nan 8.370 nan 0.000 0.509 317 I N -2.660 117.882 120.570 -0.046 0.000 3.939 317 I HA 0.162 4.331 4.170 -0.001 0.000 0.313 317 I C 0.422 176.478 176.117 -0.103 0.000 1.274 317 I CA -0.033 61.256 61.300 -0.018 0.000 1.301 317 I CB 0.386 38.345 38.000 -0.067 0.000 1.105 317 I HN -0.257 nan 8.210 nan 0.000 0.427 318 L N 3.562 124.682 121.223 -0.172 0.000 2.480 318 L HA 0.262 4.602 4.340 -0.001 0.000 0.243 318 L C 0.542 177.282 176.870 -0.217 0.000 1.315 318 L CA 0.093 54.818 54.840 -0.193 0.000 1.231 318 L CB 0.362 42.295 42.059 -0.210 0.000 1.444 318 L HN 0.360 nan 8.230 nan 0.000 0.409 319 V N -2.283 117.437 119.914 -0.324 0.000 3.337 319 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 319 V C 0.085 175.838 176.094 -0.568 0.000 1.505 319 V CA -0.306 61.722 62.300 -0.453 0.000 1.072 319 V CB -0.705 30.861 31.823 -0.428 0.000 0.929 319 V HN 0.116 nan 8.190 nan 0.000 0.455 320 F N 1.344 121.254 119.950 -0.067 0.000 2.507 320 F HA 0.836 5.363 4.527 0.000 0.000 0.327 320 F C 0.150 175.835 175.800 -0.192 0.000 1.068 320 F CA -0.902 57.021 58.000 -0.128 0.000 0.965 320 F CB 1.986 40.873 39.000 -0.188 0.000 1.192 320 F HN -0.042 nan 8.300 nan 0.000 0.476 321 K N 1.726 122.106 120.400 -0.034 0.000 2.525 321 K HA 0.513 4.833 4.320 -0.001 0.000 0.254 321 K C -1.993 174.529 176.600 -0.130 0.000 0.934 321 K CA -0.550 55.697 56.287 -0.067 0.000 0.802 321 K CB 1.326 33.810 32.500 -0.028 0.000 1.295 321 K HN 0.415 nan 8.250 nan 0.000 0.433 322 F N 2.198 122.173 119.950 0.042 0.000 2.404 322 F HA 0.293 4.820 4.527 -0.001 0.000 0.345 322 F C 0.383 176.281 175.800 0.164 0.000 1.110 322 F CA -0.234 57.801 58.000 0.057 0.000 1.130 322 F CB 1.498 40.389 39.000 -0.183 0.000 1.129 322 F HN 0.435 nan 8.300 nan 0.000 0.500 323 E N 4.114 124.591 120.200 0.462 0.000 2.165 323 E HA 0.187 4.537 4.350 -0.001 0.000 0.266 323 E C -0.915 175.936 176.600 0.419 0.000 0.889 323 E CA -0.893 55.741 56.400 0.390 0.000 0.756 323 E CB 1.070 30.971 29.700 0.336 0.000 1.131 323 E HN 0.536 nan 8.360 nan 0.000 0.411 324 K N 4.164 124.761 120.400 0.329 0.000 2.349 324 K HA 0.157 4.477 4.320 -0.001 0.000 0.288 324 K C -0.504 176.073 176.600 -0.039 0.000 1.058 324 K CA -0.473 55.819 56.287 0.007 0.000 0.953 324 K CB 0.583 33.054 32.500 -0.048 0.000 0.997 324 K HN 0.355 nan 8.250 nan 0.000 0.477 325 V N 2.404 122.246 119.914 -0.120 0.000 2.394 325 V HA 0.215 4.334 4.120 -0.001 0.000 0.282 325 V C 1.031 177.040 176.094 -0.142 0.000 1.031 325 V CA -0.623 61.652 62.300 -0.041 0.000 0.881 325 V CB 0.816 32.660 31.823 0.035 0.000 0.982 325 V HN 0.979 nan 8.190 nan 0.000 0.451 326 S N 4.408 120.079 115.700 -0.049 0.000 2.233 326 S HA -0.168 4.302 4.470 -0.001 0.000 0.334 326 S C 0.713 175.142 174.600 -0.286 0.000 1.401 326 S CA 0.958 59.092 58.200 -0.109 0.000 2.486 326 S CB -0.959 62.233 63.200 -0.013 0.000 0.525 326 S HN 2.322 nan 8.310 nan 0.000 0.348 327 H N -0.271 118.698 119.070 -0.167 0.000 3.094 327 H HA -0.145 4.411 4.556 -0.000 0.000 0.260 327 H C 0.316 175.531 175.328 -0.188 0.000 0.696 327 H CA 0.303 56.257 56.048 -0.158 0.000 0.807 327 H CB -1.872 27.808 29.762 -0.138 0.000 1.399 327 H HN 1.026 nan 8.280 nan 0.000 0.277 328 S N 2.401 118.055 115.700 -0.077 0.000 3.236 328 S HA -0.296 4.174 4.470 -0.001 0.000 0.629 328 S C 1.247 175.718 174.600 -0.215 0.000 2.873 328 S CA 1.472 59.605 58.200 -0.112 0.000 3.603 328 S CB -1.056 62.112 63.200 -0.053 0.000 0.287 328 S HN 0.943 nan 8.310 nan 0.000 1.458 329 N N 0.391 118.981 118.700 -0.183 0.000 2.294 329 N HA 0.376 5.116 4.740 -0.001 0.000 0.186 329 N C 0.298 175.656 175.510 -0.253 0.000 1.107 329 N CA 0.212 53.135 53.050 -0.212 0.000 0.884 329 N CB 0.307 38.746 38.487 -0.079 0.000 1.030 329 N HN 0.548 nan 8.380 nan 0.000 0.482 330 I N 2.111 122.559 120.570 -0.203 0.000 2.352 330 I HA 0.096 4.266 4.170 -0.001 0.000 0.290 330 I C -0.670 175.260 176.117 -0.311 0.000 1.036 330 I CA -0.654 60.576 61.300 -0.115 0.000 1.336 330 I CB 0.272 38.255 38.000 -0.029 0.000 1.407 330 I HN 0.129 nan 8.210 nan 0.000 0.497 331 H N 5.794 124.725 119.070 -0.231 0.000 2.819 331 H HA 0.309 4.865 4.556 0.000 0.000 0.303 331 H C -0.435 174.612 175.328 -0.467 0.000 1.058 331 H CA -0.221 55.596 56.048 -0.385 0.000 1.471 331 H CB 0.595 30.225 29.762 -0.220 0.000 1.480 331 H HN 0.268 nan 8.280 nan 0.000 0.517 332 V N 5.031 124.574 119.914 -0.619 0.000 2.513 332 V HA 0.336 4.456 4.120 -0.001 0.000 0.299 332 V C -0.721 175.061 176.094 -0.520 0.000 1.035 332 V CA -0.769 61.265 62.300 -0.444 0.000 0.889 332 V CB 0.811 32.352 31.823 -0.470 0.000 0.988 332 V HN 0.670 nan 8.190 nan 0.000 0.440 333 Y N 2.191 122.512 120.300 0.034 0.000 2.477 333 Y HA 0.527 5.077 4.550 -0.000 0.000 0.347 333 Y C 0.296 176.338 175.900 0.237 0.000 0.981 333 Y CA -0.933 57.255 58.100 0.147 0.000 1.033 333 Y CB 1.883 40.458 38.460 0.191 0.000 1.245 333 Y HN 0.444 nan 8.280 nan 0.000 0.455 334 K N 1.685 122.328 120.400 0.405 0.000 2.098 334 K HA 0.555 4.874 4.320 -0.001 0.000 0.244 334 K C -1.430 175.424 176.600 0.424 0.000 1.014 334 K CA -0.948 55.562 56.287 0.372 0.000 0.917 334 K CB 1.207 33.917 32.500 0.351 0.000 1.072 334 K HN 0.471 nan 8.250 nan 0.000 0.477 335 L N 2.563 123.994 121.223 0.348 0.000 2.349 335 L HA 0.388 4.728 4.340 -0.001 0.000 0.278 335 L C -1.687 175.296 176.870 0.188 0.000 0.996 335 L CA -0.501 54.429 54.840 0.151 0.000 0.825 335 L CB 1.122 43.221 42.059 0.066 0.000 1.243 335 L HN 0.378 nan 8.230 nan 0.000 0.412 336 L N 4.836 126.100 121.223 0.069 0.000 2.334 336 L HA 0.491 4.831 4.340 -0.001 0.000 0.272 336 L C -1.111 175.834 176.870 0.126 0.000 1.020 336 L CA -0.445 54.391 54.840 -0.005 0.000 0.812 336 L CB 1.413 43.343 42.059 -0.215 0.000 1.264 336 L HN 0.545 nan 8.230 nan 0.000 0.439 337 Y N 1.572 121.840 120.300 -0.054 0.000 2.334 337 Y HA 0.556 5.106 4.550 -0.001 0.000 0.336 337 Y C -0.994 174.817 175.900 -0.147 0.000 0.960 337 Y CA -1.406 56.633 58.100 -0.101 0.000 1.164 337 Y CB 1.014 39.447 38.460 -0.045 0.000 1.155 337 Y HN 0.568 nan 8.280 nan 0.000 0.478 338 c N 6.160 124.417 118.600 -0.571 0.000 2.346 338 c HA 0.357 4.927 4.570 -0.001 0.000 0.326 338 c C -0.288 173.461 174.090 -0.570 0.000 1.224 338 c CA -0.882 55.141 56.329 -0.510 0.000 1.408 338 c CB 0.919 43.263 42.510 -0.277 0.000 2.089 338 c HN 0.802 nan 8.230 nan 0.000 0.456 339 Q N 1.205 120.675 119.800 -0.550 0.000 3.035 339 Q HA 0.372 4.712 4.340 -0.001 0.000 0.354 339 Q C 0.671 176.538 176.000 -0.222 0.000 1.247 339 Q CA 0.101 55.675 55.803 -0.383 0.000 1.068 339 Q CB 0.150 28.688 28.738 -0.333 0.000 1.424 339 Q HN 0.996 nan 8.270 nan 0.000 0.486 340 H N -0.600 118.358 119.070 -0.186 0.000 3.315 340 H HA 0.576 5.132 4.556 -0.001 0.000 0.280 340 H C -0.443 174.830 175.328 -0.092 0.000 1.664 340 H CA -0.068 55.906 56.048 -0.124 0.000 1.531 340 H CB 1.378 31.073 29.762 -0.112 0.000 1.673 340 H HN 0.331 nan 8.280 nan 0.000 0.857 341 D N -3.184 117.175 120.400 -0.068 0.000 2.425 341 D HA 0.228 4.867 4.640 -0.001 0.000 0.104 341 D C 0.634 176.912 176.300 -0.036 0.000 1.395 341 D CA 1.111 55.081 54.000 -0.049 0.000 1.447 341 D CB -0.174 40.600 40.800 -0.044 0.000 2.239 341 D HN 0.802 nan 8.370 nan 0.000 0.193 342 E N 0.875 121.056 120.200 -0.031 0.000 2.698 342 E HA 0.417 4.767 4.350 -0.001 0.000 0.242 342 E C -0.140 176.446 176.600 -0.023 0.000 1.243 342 E CA -0.278 56.108 56.400 -0.024 0.000 1.483 342 E CB -0.136 29.552 29.700 -0.020 0.000 1.495 342 E HN 0.383 nan 8.360 nan 0.000 0.440 343 E N -0.584 119.600 120.200 -0.026 0.000 2.754 343 E HA 0.595 4.944 4.350 -0.001 0.000 0.224 343 E C -0.756 175.832 176.600 -0.019 0.000 0.851 343 E CA -0.725 55.661 56.400 -0.023 0.000 1.047 343 E CB 1.092 30.775 29.700 -0.028 0.000 1.584 343 E HN 0.198 nan 8.360 nan 0.000 0.429 344 D N 0.443 120.833 120.400 -0.017 0.000 3.404 344 D HA 0.224 4.864 4.640 -0.001 0.000 0.329 344 D C -1.920 174.373 176.300 -0.010 0.000 1.421 344 D CA 0.069 54.062 54.000 -0.012 0.000 0.742 344 D CB 1.211 42.006 40.800 -0.009 0.000 1.290 344 D HN 0.082 nan 8.370 nan 0.000 0.600 345 V N 0.071 119.976 119.914 -0.015 0.000 2.876 345 V HA 0.503 4.623 4.120 -0.001 0.000 0.312 345 V C -0.974 175.110 176.094 -0.017 0.000 1.085 345 V CA -0.784 61.508 62.300 -0.013 0.000 0.945 345 V CB 2.070 33.882 31.823 -0.018 0.000 1.017 345 V HN -0.020 nan 8.190 nan 0.000 0.428 346 K N 4.378 124.774 120.400 -0.007 0.000 2.383 346 K HA 0.253 4.572 4.320 -0.001 0.000 0.286 346 K C -0.127 176.454 176.600 -0.033 0.000 1.051 346 K CA -0.081 56.202 56.287 -0.006 0.000 0.974 346 K CB 0.610 33.122 32.500 0.020 0.000 0.968 346 K HN 0.799 nan 8.250 nan 0.000 0.475 347 c N 4.368 122.929 118.600 -0.065 0.000 2.648 347 c HA 0.080 4.649 4.570 -0.001 0.000 0.419 347 c C 0.355 174.341 174.090 -0.174 0.000 1.352 347 c CA -0.227 56.030 56.329 -0.121 0.000 1.816 347 c CB -0.857 41.564 42.510 -0.147 0.000 2.598 347 c HN 0.915 nan 8.230 nan 0.000 0.598 348 D N 3.918 124.217 120.400 -0.169 0.000 2.804 348 D HA 0.142 4.782 4.640 -0.001 0.000 0.308 348 D C -0.351 175.837 176.300 -0.188 0.000 1.371 348 D CA 0.071 53.964 54.000 -0.180 0.000 0.823 348 D CB -0.205 40.612 40.800 0.028 0.000 1.126 348 D HN 0.658 nan 8.370 nan 0.000 0.467 349 Q N 1.048 120.668 119.800 -0.300 0.000 2.413 349 Q HA 0.253 4.593 4.340 -0.001 0.000 0.258 349 Q C -1.095 174.809 176.000 -0.160 0.000 1.037 349 Q CA -0.522 55.220 55.803 -0.101 0.000 0.764 349 Q CB 1.405 30.145 28.738 0.003 0.000 1.217 349 Q HN 0.295 nan 8.270 nan 0.000 0.490 350 Y N 1.117 121.485 120.300 0.113 0.000 2.403 350 Y HA 0.444 4.994 4.550 -0.001 0.000 0.323 350 Y C 0.703 176.680 175.900 0.128 0.000 1.226 350 Y CA -0.673 57.501 58.100 0.122 0.000 1.235 350 Y CB 1.187 39.709 38.460 0.103 0.000 1.248 350 Y HN 0.404 nan 8.280 nan 0.000 0.489 351 I N 1.332 122.085 120.570 0.305 0.000 2.385 351 I HA 0.601 4.771 4.170 -0.001 0.000 0.294 351 I C 0.523 176.752 176.117 0.188 0.000 0.988 351 I CA -0.041 61.386 61.300 0.213 0.000 1.265 351 I CB 1.269 39.393 38.000 0.206 0.000 1.388 351 I HN 0.787 nan 8.210 nan 0.000 0.480 352 G N 5.907 114.788 108.800 0.134 0.000 2.921 352 G HA2 0.627 4.587 3.960 -0.001 0.000 0.291 352 G HA3 0.627 4.587 3.960 -0.001 0.000 0.291 352 G C -1.198 173.751 174.900 0.081 0.000 1.370 352 G CA -0.535 44.629 45.100 0.106 0.000 0.847 352 G HN 0.267 nan 8.290 nan 0.000 0.532 353 I N 0.666 121.271 120.570 0.059 0.000 2.392 353 I HA 0.381 4.551 4.170 -0.001 0.000 0.295 353 I C -0.844 175.317 176.117 0.074 0.000 0.985 353 I CA -0.569 60.758 61.300 0.044 0.000 1.221 353 I CB 1.297 39.293 38.000 -0.006 0.000 1.366 353 I HN 0.624 nan 8.210 nan 0.000 0.467 354 H N 5.714 124.776 119.070 -0.013 0.000 2.823 354 H HA 0.452 5.008 4.556 -0.001 0.000 0.332 354 H C -0.802 174.516 175.328 -0.016 0.000 0.980 354 H CA -0.567 55.473 56.048 -0.013 0.000 1.286 354 H CB 1.042 30.798 29.762 -0.009 0.000 1.541 354 H HN 0.440 nan 8.280 nan 0.000 0.521 355 R N 3.462 123.666 120.500 -0.495 0.000 2.298 355 R HA 0.180 4.520 4.340 -0.001 0.000 0.310 355 R C -0.336 175.727 176.300 -0.395 0.000 1.068 355 R CA -0.663 55.243 56.100 -0.322 0.000 0.957 355 R CB 0.532 30.704 30.300 -0.213 0.000 1.003 355 R HN 0.734 nan 8.270 nan 0.000 0.454 356 D N 1.076 121.384 120.400 -0.153 0.000 2.432 356 D HA 0.032 4.672 4.640 -0.001 0.000 0.258 356 D C 0.907 177.179 176.300 -0.046 0.000 1.146 356 D CA -0.773 53.195 54.000 -0.053 0.000 1.015 356 D CB 0.610 41.424 40.800 0.022 0.000 1.107 356 D HN 0.317 nan 8.370 nan 0.000 0.529 357 R N -0.168 120.326 120.500 -0.009 0.000 2.154 357 R HA -0.213 4.127 4.340 -0.001 0.000 0.248 357 R C 0.538 176.829 176.300 -0.016 0.000 1.155 357 R CA 1.691 57.786 56.100 -0.009 0.000 0.979 357 R CB -0.393 29.910 30.300 0.005 0.000 0.869 357 R HN 0.572 nan 8.270 nan 0.000 0.452 358 N N -1.413 117.277 118.700 -0.016 0.000 2.268 358 N HA 0.112 4.851 4.740 -0.001 0.000 0.204 358 N C 0.512 176.009 175.510 -0.022 0.000 1.124 358 N CA 0.277 53.317 53.050 -0.016 0.000 0.838 358 N CB 1.109 39.589 38.487 -0.011 0.000 0.994 358 N HN 0.428 nan 8.380 nan 0.000 0.489 359 G N 0.759 109.539 108.800 -0.033 0.000 2.225 359 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.254 359 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.254 359 G C -0.106 174.772 174.900 -0.038 0.000 0.988 359 G CA -0.475 44.602 45.100 -0.038 0.000 0.625 359 G HN 0.318 nan 8.290 nan 0.000 0.527 360 N N 0.920 119.602 118.700 -0.032 0.000 2.412 360 N HA 0.181 4.921 4.740 -0.001 0.000 0.254 360 N C 0.438 175.927 175.510 -0.035 0.000 1.232 360 N CA 0.411 53.445 53.050 -0.026 0.000 0.880 360 N CB 0.269 38.745 38.487 -0.018 0.000 1.076 360 N HN 0.450 nan 8.380 nan 0.000 0.458 361 R N 2.707 123.192 120.500 -0.025 0.000 2.825 361 R HA 0.186 4.526 4.340 -0.001 0.000 0.261 361 R C -0.003 176.290 176.300 -0.010 0.000 1.341 361 R CA -0.425 55.660 56.100 -0.026 0.000 1.353 361 R CB 0.502 30.793 30.300 -0.014 0.000 1.191 361 R HN 0.266 nan 8.270 nan 0.000 0.590 362 R N 1.673 122.173 120.500 -0.001 0.000 2.491 362 R HA 0.107 4.446 4.340 -0.001 0.000 0.283 362 R C -0.260 176.046 176.300 0.011 0.000 1.072 362 R CA -0.543 55.559 56.100 0.004 0.000 1.048 362 R CB 0.498 30.818 30.300 0.033 0.000 0.983 362 R HN 0.100 nan 8.270 nan 0.000 0.450 363 L N 3.867 125.071 121.223 -0.032 0.000 2.313 363 L HA 0.244 4.584 4.340 -0.001 0.000 0.282 363 L C -0.041 176.820 176.870 -0.014 0.000 1.092 363 L CA 0.158 54.983 54.840 -0.025 0.000 0.831 363 L CB 1.330 43.330 42.059 -0.099 0.000 1.159 363 L HN 0.469 nan 8.230 nan 0.000 0.442 364 V N 1.353 121.281 119.914 0.024 0.000 3.147 364 V HA 0.582 4.701 4.120 -0.001 0.000 0.306 364 V C -0.404 175.709 176.094 0.032 0.000 1.209 364 V CA -1.067 61.238 62.300 0.009 0.000 1.023 364 V CB 1.988 33.814 31.823 0.005 0.000 1.059 364 V HN 0.179 nan 8.190 nan 0.000 0.435 365 V N 2.745 122.659 119.914 0.000 0.000 2.421 365 V HA 0.561 4.681 4.120 -0.001 0.000 0.271 365 V C 0.557 176.683 176.094 0.055 0.000 1.031 365 V CA 1.519 63.845 62.300 0.042 0.000 1.032 365 V CB -0.065 31.759 31.823 0.002 0.000 1.009 365 V HN 1.308 nan 8.190 nan 0.000 0.477 366 T N 2.728 117.339 114.554 0.095 0.000 2.749 366 T HA 0.275 4.625 4.350 -0.001 0.000 0.310 366 T C 0.233 175.002 174.700 0.115 0.000 1.496 366 T CA -0.391 61.758 62.100 0.083 0.000 1.006 366 T CB 1.998 70.902 68.868 0.061 0.000 1.457 366 T HN 0.687 nan 8.240 nan 0.000 0.497 367 E N -0.049 120.205 120.200 0.090 0.000 2.481 367 E HA 0.147 4.497 4.350 -0.001 0.000 0.198 367 E C -0.334 176.296 176.600 0.051 0.000 1.027 367 E CA -0.118 56.332 56.400 0.082 0.000 0.900 367 E CB 0.336 30.079 29.700 0.072 0.000 0.993 367 E HN 0.429 nan 8.360 nan 0.000 0.482 368 E N 1.489 121.723 120.200 0.056 0.000 2.249 368 E HA 0.125 4.474 4.350 -0.001 0.000 0.280 368 E C -0.254 176.367 176.600 0.035 0.000 1.016 368 E CA -0.399 56.027 56.400 0.043 0.000 0.830 368 E CB 0.933 30.669 29.700 0.060 0.000 1.081 368 E HN 0.128 nan 8.360 nan 0.000 0.395 369 N N 0.806 119.509 118.700 0.006 0.000 2.725 369 N HA -0.135 4.605 4.740 -0.001 0.000 0.251 369 N C -2.476 173.046 175.510 0.019 0.000 1.031 369 N CA 0.271 53.306 53.050 -0.024 0.000 0.720 369 N CB -1.476 36.975 38.487 -0.059 0.000 0.930 369 N HN 0.285 nan 8.380 nan 0.000 0.543 370 P HA -0.028 nan 4.420 nan 0.000 0.263 370 P C 0.701 178.061 177.300 0.101 0.000 1.175 370 P CA 0.148 63.281 63.100 0.054 0.000 0.761 370 P CB 0.557 32.238 31.700 -0.031 0.000 0.794 371 L N 3.693 125.002 121.223 0.144 0.000 2.410 371 L HA 0.150 4.490 4.340 -0.001 0.000 0.273 371 L C 0.975 177.962 176.870 0.195 0.000 1.152 371 L CA 0.573 55.522 54.840 0.181 0.000 0.855 371 L CB 0.143 42.322 42.059 0.199 0.000 1.129 371 L HN 0.352 nan 8.230 nan 0.000 0.463 372 E N 5.498 125.820 120.200 0.203 0.000 2.518 372 E HA 0.381 4.730 4.350 -0.001 0.000 0.240 372 E C -1.145 175.568 176.600 0.187 0.000 0.996 372 E CA -0.315 56.194 56.400 0.181 0.000 0.768 372 E CB 1.564 31.350 29.700 0.144 0.000 1.329 372 E HN 0.442 nan 8.360 nan 0.000 0.408 373 L N 0.963 122.322 121.223 0.227 0.000 2.358 373 L HA 0.652 4.991 4.340 -0.001 0.000 0.268 373 L C -0.071 176.909 176.870 0.183 0.000 1.032 373 L CA -1.177 53.793 54.840 0.216 0.000 0.805 373 L CB 1.216 43.439 42.059 0.274 0.000 1.253 373 L HN 0.082 nan 8.230 nan 0.000 0.452 374 V N 1.651 121.656 119.914 0.150 0.000 2.735 374 V HA 0.421 4.541 4.120 -0.001 0.000 0.310 374 V C -0.354 175.812 176.094 0.120 0.000 1.061 374 V CA -0.545 61.831 62.300 0.127 0.000 0.913 374 V CB 2.204 34.086 31.823 0.098 0.000 1.005 374 V HN 0.450 nan 8.190 nan 0.000 0.428 375 L N 5.046 126.308 121.223 0.066 0.000 2.277 375 L HA 0.502 4.842 4.340 -0.001 0.000 0.284 375 L C -0.702 176.295 176.870 0.211 0.000 1.028 375 L CA -0.480 54.382 54.840 0.036 0.000 0.835 375 L CB 1.225 43.093 42.059 -0.319 0.000 1.215 375 L HN 0.411 nan 8.230 nan 0.000 0.425 376 L N 4.343 125.752 121.223 0.310 0.000 2.257 376 L HA 0.354 4.694 4.340 -0.001 0.000 0.290 376 L C 0.199 177.243 176.870 0.289 0.000 1.044 376 L CA -0.378 54.654 54.840 0.321 0.000 0.810 376 L CB 0.843 43.110 42.059 0.347 0.000 1.193 376 L HN 0.336 nan 8.230 nan 0.000 0.425 377 K N 4.476 124.967 120.400 0.151 0.000 2.447 377 K HA 0.513 4.833 4.320 -0.001 0.000 0.281 377 K C -0.226 176.236 176.600 -0.230 0.000 1.031 377 K CA 0.666 56.764 56.287 -0.315 0.000 1.019 377 K CB 0.630 33.006 32.500 -0.206 0.000 0.918 377 K HN 0.748 nan 8.250 nan 0.000 0.476 378 A N 2.811 125.349 122.820 -0.469 0.000 2.450 378 A HA 0.854 5.173 4.320 -0.001 0.000 0.281 378 A C -0.129 177.340 177.584 -0.191 0.000 1.372 378 A CA 0.345 52.170 52.037 -0.353 0.000 0.886 378 A CB 0.248 18.794 19.000 -0.758 0.000 1.462 378 A HN 0.940 nan 8.150 nan 0.000 0.514 379 K N 0.000 120.341 120.400 -0.099 0.000 2.780 379 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 379 K CA 0.000 56.252 56.287 -0.057 0.000 0.838 379 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 379 K HN 0.000 nan 8.250 nan 0.000 0.543