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 2vtw_1_E DATA FIRST_RESID 206 DATA SEQUENCE TSSVAAFTSG TIGLSSPTGN FVSSSNNPFN GSYFLQQINT MGMLTTSLYV DATA SEQUENCE KVDTTTMGTR PTGAVNENAR YFTVWVSSFL TQCNPSNIGQ GTLEPSNISM DATA SEQUENCE TSFEPARNPI SPPVFNMNQN IPYYASRFGV LESYRPIFTG SLNTGSIDVR DATA SEQUENCE MQVTPVLATN NTTYNLIAFT FQCASAGLFN PTVNGTVAIG PVVHTCPAAR DATA SEQUENCE APVTV 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 206 T HA 0.000 nan 4.350 nan 0.000 0.228 206 T C 0.000 174.699 174.700 -0.002 0.000 1.109 206 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 206 T CB 0.000 68.870 68.868 0.004 0.000 0.612 207 S N 2.356 118.058 115.700 0.003 0.000 2.593 207 S HA 0.182 4.652 4.470 0.000 0.000 0.300 207 S C 1.453 176.051 174.600 -0.003 0.000 1.267 207 S CA 0.777 58.981 58.200 0.007 0.000 1.065 207 S CB 0.617 63.828 63.200 0.018 0.000 0.807 207 S HN 0.718 nan 8.310 nan 0.000 0.499 208 S N 3.474 119.172 115.700 -0.002 0.000 2.561 208 S HA 0.158 4.628 4.470 0.000 0.000 0.225 208 S C 0.290 174.885 174.600 -0.008 0.000 0.977 208 S CA -0.233 57.961 58.200 -0.010 0.000 0.926 208 S CB -0.075 63.122 63.200 -0.005 0.000 0.769 208 S HN 0.451 nan 8.310 nan 0.000 0.533 209 V N 1.073 120.990 119.914 0.006 0.000 2.709 209 V HA 0.867 4.987 4.120 0.000 0.000 0.308 209 V C -0.159 175.963 176.094 0.047 0.000 1.062 209 V CA -0.384 61.931 62.300 0.024 0.000 0.901 209 V CB 1.339 33.184 31.823 0.036 0.000 1.003 209 V HN 0.518 nan 8.190 nan 0.000 0.425 210 A N 3.145 126.013 122.820 0.081 0.000 2.587 210 A HA 1.038 5.358 4.320 0.000 0.000 0.293 210 A C -0.825 176.975 177.584 0.360 0.000 1.087 210 A CA -0.236 51.908 52.037 0.180 0.000 0.692 210 A CB 2.048 21.126 19.000 0.131 0.000 1.291 210 A HN 1.646 nan 8.150 nan 0.000 0.407 211 A N 0.247 123.303 122.820 0.395 0.000 2.386 211 A HA 0.819 5.139 4.320 0.000 0.000 0.311 211 A C -1.455 176.178 177.584 0.082 0.000 1.068 211 A CA -0.382 51.811 52.037 0.261 0.000 0.743 211 A CB 1.018 20.084 19.000 0.111 0.000 1.258 211 A HN 1.721 nan 8.150 nan 0.000 0.429 212 F N 1.268 120.906 119.950 -0.519 0.000 2.540 212 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 212 F C -0.430 175.150 175.800 -0.367 0.000 1.104 212 F CA -0.264 57.344 58.000 -0.653 0.000 0.913 212 F CB 2.426 40.630 39.000 -1.327 0.000 1.170 212 F HN 0.464 nan 8.300 nan 0.000 0.450 213 T N 3.977 117.907 114.554 -1.041 0.000 2.879 213 T HA 0.590 4.940 4.350 0.000 0.000 0.290 213 T C -1.237 172.888 174.700 -0.958 0.000 0.993 213 T CA -0.686 60.912 62.100 -0.836 0.000 0.975 213 T CB 1.514 70.131 68.868 -0.418 0.000 0.981 213 T HN 0.624 nan 8.240 nan 0.000 0.439 214 S N 1.551 116.832 115.700 -0.698 0.000 2.588 214 S HA 0.880 5.350 4.470 0.000 0.000 0.275 214 S C 0.178 174.727 174.600 -0.085 0.000 1.130 214 S CA 0.631 58.642 58.200 -0.315 0.000 0.855 214 S CB 1.229 64.328 63.200 -0.169 0.000 1.116 214 S HN 1.557 nan 8.310 nan 0.000 0.472 215 G N 1.368 110.080 108.800 -0.146 0.000 2.527 215 G HA2 0.065 4.025 3.960 0.000 0.000 0.227 215 G HA3 0.065 4.025 3.960 0.000 0.000 0.227 215 G C -0.217 174.608 174.900 -0.125 0.000 1.291 215 G CA 0.234 44.998 45.100 -0.560 0.000 0.904 215 G HN 1.996 nan 8.290 nan 0.000 0.577 216 T N -3.057 111.382 114.554 -0.191 0.000 2.912 216 T HA 0.577 4.927 4.350 0.000 0.000 0.299 216 T C 1.014 175.287 174.700 -0.711 0.000 1.052 216 T CA 0.389 62.287 62.100 -0.336 0.000 0.996 216 T CB 1.865 70.579 68.868 -0.256 0.000 1.070 216 T HN 1.643 nan 8.240 nan 0.000 0.465 217 I N 2.966 122.869 120.570 -1.111 0.000 2.493 217 I HA 0.162 4.332 4.170 0.000 0.000 0.254 217 I C 2.283 178.064 176.117 -0.561 0.000 1.160 217 I CA 1.641 62.267 61.300 -1.124 0.000 1.445 217 I CB -0.760 36.683 38.000 -0.929 0.000 1.086 217 I HN 0.971 nan 8.210 nan 0.000 0.433 218 G N 0.280 108.841 108.800 -0.398 0.000 2.470 218 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 218 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 218 G C 1.169 175.945 174.900 -0.206 0.000 1.121 218 G CA 0.454 45.402 45.100 -0.253 0.000 0.766 218 G HN 0.492 nan 8.290 nan 0.000 0.553 219 L N 0.409 121.501 121.223 -0.217 0.000 3.829 219 L HA -0.227 4.113 4.340 0.000 0.000 0.440 219 L C 1.257 178.077 176.870 -0.083 0.000 1.192 219 L CA 0.372 55.138 54.840 -0.124 0.000 0.848 219 L CB -1.956 40.048 42.059 -0.091 0.000 1.744 219 L HN 0.440 nan 8.230 nan 0.000 0.920 220 S N -4.468 111.173 115.700 -0.098 0.000 2.780 220 S HA 0.281 4.751 4.470 0.000 0.000 0.248 220 S C 0.489 175.050 174.600 -0.065 0.000 1.036 220 S CA -0.124 58.031 58.200 -0.076 0.000 1.061 220 S CB 1.211 64.357 63.200 -0.091 0.000 1.037 220 S HN 0.236 nan 8.310 nan 0.000 0.584 221 S N 4.272 119.930 115.700 -0.070 0.000 2.389 221 S HA 0.402 4.872 4.470 0.000 0.000 0.201 221 S C -2.887 171.687 174.600 -0.044 0.000 1.422 221 S CA -0.862 57.302 58.200 -0.061 0.000 1.216 221 S CB 1.482 64.634 63.200 -0.079 0.000 1.130 221 S HN 0.239 nan 8.310 nan 0.000 0.465 222 P HA 0.117 nan 4.420 nan 0.000 0.226 222 P C 0.952 178.205 177.300 -0.078 0.000 1.783 222 P CA -0.118 62.950 63.100 -0.053 0.000 0.980 222 P CB -0.730 30.942 31.700 -0.047 0.000 1.967 223 T N -3.273 111.266 114.554 -0.026 0.000 3.067 223 T HA 0.090 4.440 4.350 0.000 0.000 0.257 223 T C 1.197 175.861 174.700 -0.059 0.000 1.105 223 T CA 0.095 62.190 62.100 -0.009 0.000 1.104 223 T CB -0.462 68.445 68.868 0.066 0.000 0.925 223 T HN 0.201 nan 8.240 nan 0.000 0.498 224 G N 1.862 110.573 108.800 -0.148 0.000 2.340 224 G HA2 0.260 4.220 3.960 0.000 0.000 0.245 224 G HA3 0.260 4.220 3.960 0.000 0.000 0.245 224 G C -0.343 174.089 174.900 -0.779 0.000 1.294 224 G CA -0.632 44.180 45.100 -0.480 0.000 0.896 224 G HN 0.441 nan 8.290 nan 0.000 0.522 225 N N 1.848 120.317 118.700 -0.385 0.000 2.521 225 N HA 0.354 5.094 4.740 0.000 0.000 0.236 225 N C -0.796 174.710 175.510 -0.007 0.000 1.067 225 N CA -0.426 52.479 53.050 -0.241 0.000 0.939 225 N CB 0.048 38.511 38.487 -0.041 0.000 1.201 225 N HN 0.153 nan 8.380 nan 0.000 0.511 226 F N 1.613 121.335 119.950 -0.380 0.000 2.497 226 F HA 0.619 5.146 4.527 0.000 0.000 0.331 226 F C 0.217 175.772 175.800 -0.407 0.000 1.060 226 F CA -1.456 56.278 58.000 -0.442 0.000 0.989 226 F CB 1.053 39.564 39.000 -0.815 0.000 1.245 226 F HN -0.066 nan 8.300 nan 0.000 0.486 227 V N 0.586 120.680 119.914 0.299 0.000 2.668 227 V HA 0.387 4.507 4.120 0.000 0.000 0.304 227 V C -0.310 176.142 176.094 0.597 0.000 1.071 227 V CA -1.183 61.380 62.300 0.438 0.000 0.894 227 V CB 1.519 33.591 31.823 0.415 0.000 1.008 227 V HN 0.874 nan 8.190 nan 0.000 0.425 228 S N 2.713 118.586 115.700 0.288 0.000 2.593 228 S HA 0.138 4.608 4.470 0.000 0.000 0.269 228 S C 1.497 175.823 174.600 -0.456 0.000 1.334 228 S CA 0.255 58.322 58.200 -0.222 0.000 1.015 228 S CB 1.282 63.798 63.200 -1.139 0.000 0.912 228 S HN 1.384 nan 8.310 nan 0.000 0.541 229 S N 1.429 116.636 115.700 -0.822 0.000 2.493 229 S HA -0.085 4.385 4.470 0.000 0.000 0.243 229 S C 1.268 175.450 174.600 -0.697 0.000 0.991 229 S CA 0.963 58.298 58.200 -1.441 0.000 0.957 229 S CB -0.770 61.942 63.200 -0.813 0.000 0.756 229 S HN 0.649 nan 8.310 nan 0.000 0.521 230 S N 2.022 117.465 115.700 -0.429 0.000 2.634 230 S HA 0.265 4.735 4.470 0.000 0.000 0.221 230 S C 0.296 174.827 174.600 -0.115 0.000 0.952 230 S CA -0.375 57.690 58.200 -0.224 0.000 0.930 230 S CB -0.417 62.667 63.200 -0.194 0.000 0.780 230 S HN 0.593 nan 8.310 nan 0.000 0.498 231 N N 2.261 120.913 118.700 -0.081 0.000 2.776 231 N HA -0.129 4.612 4.740 0.000 0.000 0.250 231 N C -1.378 174.173 175.510 0.068 0.000 1.112 231 N CA 0.388 53.484 53.050 0.075 0.000 0.733 231 N CB -1.265 37.286 38.487 0.106 0.000 1.097 231 N HN 0.426 nan 8.380 nan 0.000 0.558 232 N N 1.311 120.022 118.700 0.018 0.000 2.457 232 N HA 0.336 5.076 4.740 0.000 0.000 0.250 232 N C -2.516 173.102 175.510 0.179 0.000 0.982 232 N CA -0.925 52.160 53.050 0.060 0.000 0.941 232 N CB 1.365 39.847 38.487 -0.009 0.000 1.120 232 N HN 0.062 nan 8.380 nan 0.000 0.505 233 P HA 0.216 nan 4.420 nan 0.000 0.272 233 P C -0.781 176.701 177.300 0.303 0.000 1.223 233 P CA 0.010 63.231 63.100 0.201 0.000 0.784 233 P CB 0.380 32.152 31.700 0.119 0.000 0.923 234 F N -1.351 118.651 119.950 0.087 0.000 2.686 234 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 234 F C -1.229 174.538 175.800 -0.057 0.000 1.128 234 F CA -1.278 56.751 58.000 0.048 0.000 0.946 234 F CB 1.216 40.288 39.000 0.120 0.000 1.336 234 F HN 0.089 nan 8.300 nan 0.000 0.457 235 N N -0.019 118.691 118.700 0.016 0.000 2.426 235 N HA 0.656 5.396 4.740 0.000 0.000 0.275 235 N C -0.568 174.839 175.510 -0.170 0.000 1.019 235 N CA -0.663 52.274 53.050 -0.189 0.000 0.941 235 N CB 1.899 40.340 38.487 -0.078 0.000 1.123 235 N HN 1.028 nan 8.380 nan 0.000 0.486 236 G N 0.137 108.623 108.800 -0.523 0.000 2.619 236 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 236 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 236 G C -1.020 173.804 174.900 -0.125 0.000 1.334 236 G CA -0.454 44.501 45.100 -0.242 0.000 0.934 236 G HN 0.420 nan 8.290 nan 0.000 0.476 237 S N -0.746 115.030 115.700 0.127 0.000 2.654 237 S HA 0.798 5.268 4.470 0.000 0.000 0.283 237 S C -0.920 173.901 174.600 0.368 0.000 1.180 237 S CA -0.348 57.947 58.200 0.158 0.000 1.021 237 S CB 1.001 64.229 63.200 0.046 0.000 1.018 237 S HN 0.801 nan 8.310 nan 0.000 0.532 238 Y N -0.542 119.873 120.300 0.193 0.000 2.670 238 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 238 Y C -1.927 174.139 175.900 0.277 0.000 1.185 238 Y CA -1.648 56.594 58.100 0.238 0.000 1.053 238 Y CB 0.998 39.619 38.460 0.268 0.000 1.298 238 Y HN 0.473 nan 8.280 nan 0.000 0.459 239 F N 3.243 123.236 119.950 0.072 0.000 2.617 239 F HA 0.647 5.174 4.527 0.000 0.000 0.325 239 F C -2.264 173.651 175.800 0.192 0.000 1.179 239 F CA -1.503 56.493 58.000 -0.006 0.000 0.965 239 F CB 1.828 40.811 39.000 -0.029 0.000 1.232 239 F HN 0.687 nan 8.300 nan 0.000 0.461 240 L N 6.074 127.185 121.223 -0.186 0.000 2.325 240 L HA 0.612 4.952 4.340 0.000 0.000 0.281 240 L C -1.397 175.184 176.870 -0.482 0.000 1.004 240 L CA 0.010 54.746 54.840 -0.174 0.000 0.823 240 L CB 1.716 43.812 42.059 0.062 0.000 1.236 240 L HN 0.673 nan 8.230 nan 0.000 0.415 241 Q N 4.693 124.277 119.800 -0.360 0.000 2.292 241 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 241 Q C -1.417 174.509 176.000 -0.123 0.000 1.024 241 Q CA -0.518 55.090 55.803 -0.325 0.000 0.768 241 Q CB 2.400 30.948 28.738 -0.316 0.000 1.250 241 Q HN 0.615 nan 8.270 nan 0.000 0.447 242 Q N 2.454 122.206 119.800 -0.080 0.000 2.394 242 Q HA 0.708 5.048 4.340 0.000 0.000 0.273 242 Q C -0.828 175.261 176.000 0.148 0.000 1.089 242 Q CA -0.808 55.035 55.803 0.066 0.000 0.812 242 Q CB 2.834 31.650 28.738 0.130 0.000 1.353 242 Q HN 0.670 nan 8.270 nan 0.000 0.438 243 I N -0.977 119.726 120.570 0.223 0.000 2.647 243 I HA 0.614 4.784 4.170 0.000 0.000 0.295 243 I C -1.210 175.057 176.117 0.249 0.000 1.078 243 I CA -0.942 60.516 61.300 0.263 0.000 1.048 243 I CB 2.218 40.301 38.000 0.138 0.000 1.239 243 I HN 0.384 nan 8.210 nan 0.000 0.421 244 N N 3.580 122.401 118.700 0.202 0.000 2.446 244 N HA 0.417 5.157 4.740 0.000 0.000 0.265 244 N C -1.387 174.129 175.510 0.011 0.000 0.975 244 N CA -0.266 52.798 53.050 0.023 0.000 0.928 244 N CB 1.815 40.178 38.487 -0.206 0.000 1.160 244 N HN 0.756 nan 8.380 nan 0.000 0.495 245 T N 4.264 118.823 114.554 0.008 0.000 2.874 245 T HA 0.251 4.601 4.350 0.000 0.000 0.321 245 T C 0.844 175.536 174.700 -0.014 0.000 1.075 245 T CA -0.452 61.650 62.100 0.003 0.000 0.966 245 T CB -0.065 68.811 68.868 0.013 0.000 1.001 245 T HN 0.693 nan 8.240 nan 0.000 0.476 246 M N 2.649 122.235 119.600 -0.024 0.000 2.169 246 M HA -0.283 4.197 4.480 0.000 0.000 0.196 246 M C 0.932 177.213 176.300 -0.031 0.000 0.355 246 M CA 1.538 56.821 55.300 -0.028 0.000 0.396 246 M CB -1.420 31.170 32.600 -0.017 0.000 1.125 246 M HN 1.179 nan 8.290 nan 0.000 0.939 247 G N 0.142 108.915 108.800 -0.045 0.000 2.175 247 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 247 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 247 G C -0.318 174.563 174.900 -0.031 0.000 0.982 247 G CA 0.310 45.384 45.100 -0.042 0.000 0.641 247 G HN 0.630 nan 8.290 nan 0.000 0.527 248 M N 0.974 120.559 119.600 -0.025 0.000 2.149 248 M HA 0.796 5.276 4.480 0.000 0.000 0.342 248 M C -0.531 175.767 176.300 -0.004 0.000 1.068 248 M CA -1.383 53.906 55.300 -0.019 0.000 0.991 248 M CB 1.328 33.917 32.600 -0.018 0.000 1.596 248 M HN 0.185 nan 8.290 nan 0.000 0.439 249 L N 5.298 126.523 121.223 0.003 0.000 2.257 249 L HA 0.593 4.933 4.340 0.000 0.000 0.290 249 L C -0.807 176.089 176.870 0.044 0.000 1.044 249 L CA 0.576 55.447 54.840 0.053 0.000 0.810 249 L CB 1.061 43.168 42.059 0.080 0.000 1.193 249 L HN 0.764 nan 8.230 nan 0.000 0.425 250 T N 3.472 118.075 114.554 0.082 0.000 2.779 250 T HA 0.522 4.872 4.350 0.000 0.000 0.280 250 T C -0.331 174.443 174.700 0.123 0.000 0.987 250 T CA -0.351 61.791 62.100 0.071 0.000 0.966 250 T CB 0.964 69.862 68.868 0.049 0.000 0.933 250 T HN 0.622 nan 8.240 nan 0.000 0.442 251 T N 2.462 117.106 114.554 0.150 0.000 2.786 251 T HA 0.462 4.812 4.350 0.000 0.000 0.283 251 T C -0.189 174.572 174.700 0.102 0.000 0.992 251 T CA -0.551 61.650 62.100 0.169 0.000 0.954 251 T CB 1.370 70.430 68.868 0.321 0.000 0.934 251 T HN 0.468 nan 8.240 nan 0.000 0.440 252 S N 3.184 118.891 115.700 0.011 0.000 2.433 252 S HA 0.690 5.160 4.470 0.000 0.000 0.310 252 S C -0.888 173.631 174.600 -0.135 0.000 1.097 252 S CA -0.742 57.415 58.200 -0.072 0.000 1.103 252 S CB 0.224 63.381 63.200 -0.072 0.000 0.992 252 S HN 0.542 nan 8.310 nan 0.000 0.469 253 L N 6.248 127.339 121.223 -0.220 0.000 2.381 253 L HA 0.618 4.958 4.340 0.000 0.000 0.274 253 L C -1.896 174.842 176.870 -0.220 0.000 0.988 253 L CA -0.438 54.282 54.840 -0.201 0.000 0.824 253 L CB 1.267 43.083 42.059 -0.405 0.000 1.263 253 L HN 0.701 nan 8.230 nan 0.000 0.410 254 Y N 3.767 124.092 120.300 0.042 0.000 2.387 254 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 254 Y C -0.152 175.808 175.900 0.100 0.000 1.067 254 Y CA -0.680 57.463 58.100 0.072 0.000 1.114 254 Y CB 2.046 40.580 38.460 0.123 0.000 1.208 254 Y HN 0.301 nan 8.280 nan 0.000 0.458 255 V N 3.449 123.487 119.914 0.207 0.000 2.656 255 V HA 0.515 4.635 4.120 0.000 0.000 0.307 255 V C -0.799 175.386 176.094 0.152 0.000 1.051 255 V CA -1.235 61.152 62.300 0.145 0.000 0.893 255 V CB 2.050 33.785 31.823 -0.146 0.000 0.999 255 V HN 0.677 nan 8.190 nan 0.000 0.426 256 K N 2.831 123.341 120.400 0.183 0.000 2.468 256 K HA 0.812 5.132 4.320 0.000 0.000 0.252 256 K C -1.989 174.692 176.600 0.135 0.000 0.932 256 K CA -0.472 55.890 56.287 0.125 0.000 0.794 256 K CB 2.351 34.897 32.500 0.077 0.000 1.241 256 K HN 0.462 nan 8.250 nan 0.000 0.428 257 V N 2.660 122.626 119.914 0.088 0.000 2.588 257 V HA 0.349 4.469 4.120 0.000 0.000 0.304 257 V C -1.075 175.025 176.094 0.010 0.000 1.042 257 V CA -0.835 61.502 62.300 0.061 0.000 0.877 257 V CB 1.731 33.548 31.823 -0.009 0.000 0.996 257 V HN 0.790 nan 8.190 nan 0.000 0.425 258 D N 2.630 123.033 120.400 0.006 0.000 2.425 258 D HA 0.252 4.892 4.640 0.000 0.000 0.240 258 D C 1.268 177.551 176.300 -0.029 0.000 1.080 258 D CA 0.083 54.076 54.000 -0.011 0.000 0.836 258 D CB 2.368 43.165 40.800 -0.004 0.000 1.125 258 D HN 0.700 nan 8.370 nan 0.000 0.525 259 T N -0.043 114.478 114.554 -0.055 0.000 2.849 259 T HA -0.206 4.144 4.350 0.000 0.000 0.270 259 T C 1.631 176.308 174.700 -0.038 0.000 1.066 259 T CA 1.913 63.969 62.100 -0.073 0.000 1.130 259 T CB -0.486 68.327 68.868 -0.092 0.000 0.864 259 T HN 0.438 nan 8.240 nan 0.000 0.481 260 T N -0.134 114.405 114.554 -0.026 0.000 3.055 260 T HA 0.006 4.356 4.350 0.000 0.000 0.265 260 T C 1.903 176.599 174.700 -0.007 0.000 1.111 260 T CA 1.173 63.264 62.100 -0.016 0.000 1.118 260 T CB -0.629 68.230 68.868 -0.016 0.000 0.909 260 T HN 0.648 nan 8.240 nan 0.000 0.501 261 T N -0.659 113.893 114.554 -0.003 0.000 3.040 261 T HA 0.302 4.652 4.350 0.000 0.000 0.266 261 T C 1.779 176.490 174.700 0.020 0.000 1.005 261 T CA 0.030 62.132 62.100 0.003 0.000 0.906 261 T CB -0.283 68.582 68.868 -0.004 0.000 1.082 261 T HN 0.530 nan 8.240 nan 0.000 0.531 262 M N 0.682 120.304 119.600 0.037 0.000 2.558 262 M HA 0.472 4.952 4.480 0.000 0.000 0.255 262 M C 1.078 177.449 176.300 0.118 0.000 1.113 262 M CA 0.779 56.141 55.300 0.104 0.000 1.097 262 M CB -0.430 32.244 32.600 0.122 0.000 1.426 262 M HN 0.360 nan 8.290 nan 0.000 0.488 263 G N 0.722 109.562 108.800 0.066 0.000 2.555 263 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 263 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 263 G C -0.753 174.183 174.900 0.059 0.000 1.275 263 G CA -0.569 44.569 45.100 0.064 0.000 0.871 263 G HN 0.303 nan 8.290 nan 0.000 0.603 264 T N 1.533 116.116 114.554 0.049 0.000 2.866 264 T HA 0.301 4.651 4.350 0.000 0.000 0.293 264 T C 0.971 175.703 174.700 0.053 0.000 1.005 264 T CA 0.540 62.664 62.100 0.040 0.000 1.162 264 T CB 0.151 69.038 68.868 0.033 0.000 0.968 264 T HN 0.577 nan 8.240 nan 0.000 0.530 265 R N 4.596 125.120 120.500 0.041 0.000 2.215 265 R HA 0.284 4.624 4.340 0.000 0.000 0.337 265 R C -2.222 174.100 176.300 0.037 0.000 1.010 265 R CA -1.801 54.330 56.100 0.052 0.000 0.871 265 R CB 0.788 31.114 30.300 0.044 0.000 1.134 265 R HN 0.467 nan 8.270 nan 0.000 0.477 266 P HA -0.017 nan 4.420 nan 0.000 0.272 266 P C -0.006 177.306 177.300 0.020 0.000 1.223 266 P CA -0.214 62.901 63.100 0.025 0.000 0.784 266 P CB 0.781 32.494 31.700 0.022 0.000 0.923 267 T N -1.890 112.671 114.554 0.013 0.000 2.788 267 T HA 0.598 4.948 4.350 0.000 0.000 0.280 267 T C 0.458 175.161 174.700 0.006 0.000 0.984 267 T CA 0.123 62.228 62.100 0.009 0.000 0.972 267 T CB 0.206 69.077 68.868 0.005 0.000 1.039 267 T HN 0.861 nan 8.240 nan 0.000 0.530 268 G N -0.949 107.852 108.800 0.003 0.000 2.742 268 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 268 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 268 G C 0.535 175.433 174.900 -0.003 0.000 1.220 268 G CA -0.236 44.864 45.100 -0.001 0.000 0.783 268 G HN 1.290 nan 8.290 nan 0.000 0.646 269 A N 1.012 123.828 122.820 -0.006 0.000 1.892 269 A HA 0.090 4.410 4.320 0.000 0.000 0.218 269 A C 2.781 180.357 177.584 -0.014 0.000 1.188 269 A CA 3.541 55.572 52.037 -0.008 0.000 0.631 269 A CB -0.677 18.317 19.000 -0.010 0.000 0.822 269 A HN 2.202 nan 8.150 nan 0.000 0.447 270 V N 0.724 120.626 119.914 -0.020 0.000 2.343 270 V HA -0.259 3.861 4.120 0.000 0.000 0.247 270 V C 2.064 178.132 176.094 -0.044 0.000 1.051 270 V CA 2.758 65.037 62.300 -0.035 0.000 1.036 270 V CB -0.815 30.988 31.823 -0.034 0.000 0.654 270 V HN 0.628 nan 8.190 nan 0.000 0.451 271 N N 0.229 118.912 118.700 -0.029 0.000 2.135 271 N HA -0.113 4.627 4.740 0.000 0.000 0.186 271 N C 1.799 177.317 175.510 0.012 0.000 1.027 271 N CA 1.938 54.971 53.050 -0.028 0.000 0.849 271 N CB -0.365 38.117 38.487 -0.008 0.000 1.002 271 N HN 0.660 nan 8.380 nan 0.000 0.425 272 E N 0.503 120.720 120.200 0.028 0.000 2.216 272 E HA 0.005 4.355 4.350 0.000 0.000 0.192 272 E C 0.661 177.297 176.600 0.061 0.000 0.988 272 E CA 0.514 56.946 56.400 0.054 0.000 0.834 272 E CB -0.037 29.678 29.700 0.024 0.000 0.772 272 E HN 0.316 nan 8.360 nan 0.000 0.479 273 N N 0.762 119.481 118.700 0.031 0.000 2.412 273 N HA 0.055 4.795 4.740 0.000 0.000 0.184 273 N C -0.065 175.468 175.510 0.038 0.000 1.101 273 N CA 0.195 53.260 53.050 0.025 0.000 0.881 273 N CB 0.175 38.660 38.487 -0.003 0.000 0.969 273 N HN 0.029 nan 8.380 nan 0.000 0.459 274 A N 0.853 123.700 122.820 0.045 0.000 2.566 274 A HA 0.051 4.371 4.320 0.000 0.000 0.245 274 A C 1.146 178.862 177.584 0.220 0.000 1.056 274 A CA 0.231 52.286 52.037 0.030 0.000 0.757 274 A CB 0.221 19.153 19.000 -0.114 0.000 0.979 274 A HN 0.243 nan 8.150 nan 0.000 0.508 275 R N 0.845 121.453 120.500 0.180 0.000 2.373 275 R HA 0.128 4.468 4.340 0.000 0.000 0.221 275 R C -0.804 175.854 176.300 0.597 0.000 0.893 275 R CA 0.230 56.537 56.100 0.346 0.000 1.049 275 R CB 0.396 30.854 30.300 0.264 0.000 1.119 275 R HN 0.757 nan 8.270 nan 0.000 0.535 276 Y N 0.359 120.786 120.300 0.212 0.000 2.446 276 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 276 Y C -0.209 175.921 175.900 0.383 0.000 1.055 276 Y CA -2.343 55.893 58.100 0.226 0.000 1.101 276 Y CB 1.172 39.719 38.460 0.145 0.000 1.221 276 Y HN -0.116 nan 8.280 nan 0.000 0.460 277 F N -1.658 118.604 119.950 0.520 0.000 2.654 277 F HA 0.805 5.332 4.527 0.000 0.000 0.308 277 F C -1.190 174.901 175.800 0.486 0.000 1.108 277 F CA -0.944 57.388 58.000 0.552 0.000 0.957 277 F CB 1.511 40.931 39.000 0.700 0.000 1.309 277 F HN 0.246 nan 8.300 nan 0.000 0.446 278 T N 2.400 117.312 114.554 0.595 0.000 2.856 278 T HA 0.690 5.040 4.350 0.000 0.000 0.283 278 T C -1.182 173.612 174.700 0.157 0.000 1.008 278 T CA -0.655 61.561 62.100 0.194 0.000 0.997 278 T CB 1.879 70.706 68.868 -0.069 0.000 0.992 278 T HN 0.597 nan 8.240 nan 0.000 0.454 279 V N 2.780 122.681 119.914 -0.022 0.000 2.487 279 V HA 0.443 4.563 4.120 0.000 0.000 0.298 279 V C -1.167 174.883 176.094 -0.073 0.000 1.028 279 V CA -1.071 61.148 62.300 -0.136 0.000 0.860 279 V CB 1.630 33.230 31.823 -0.372 0.000 0.991 279 V HN 0.875 nan 8.190 nan 0.000 0.427 280 W N 3.465 124.812 121.300 0.079 0.000 2.361 280 W HA 0.631 5.291 4.660 0.000 0.000 0.309 280 W C -0.269 176.314 176.519 0.106 0.000 1.122 280 W CA -0.503 56.905 57.345 0.106 0.000 1.208 280 W CB 1.683 31.193 29.460 0.084 0.000 1.246 280 W HN 0.303 nan 8.180 nan 0.000 0.490 281 V N 3.853 123.999 119.914 0.387 0.000 2.407 281 V HA 0.461 4.581 4.120 0.000 0.000 0.278 281 V C 0.021 176.297 176.094 0.303 0.000 1.037 281 V CA -0.472 62.001 62.300 0.288 0.000 0.900 281 V CB 1.213 33.228 31.823 0.319 0.000 0.983 281 V HN 0.504 nan 8.190 nan 0.000 0.459 282 S N 2.470 118.301 115.700 0.218 0.000 2.568 282 S HA 0.514 4.984 4.470 0.000 0.000 0.293 282 S C 0.684 175.314 174.600 0.050 0.000 1.089 282 S CA 0.053 58.359 58.200 0.178 0.000 0.945 282 S CB 2.055 65.353 63.200 0.163 0.000 1.077 282 S HN 0.914 nan 8.310 nan 0.000 0.485 283 S N 1.937 117.579 115.700 -0.097 0.000 2.559 283 S HA 0.357 4.827 4.470 0.000 0.000 0.226 283 S C -0.371 173.920 174.600 -0.515 0.000 1.000 283 S CA -0.282 57.703 58.200 -0.360 0.000 0.948 283 S CB -0.322 62.604 63.200 -0.456 0.000 0.870 283 S HN 0.504 nan 8.310 nan 0.000 0.497 284 F N 2.429 122.347 119.950 -0.054 0.000 2.334 284 F HA 0.535 5.062 4.527 -0.000 0.000 0.343 284 F C 0.824 176.546 175.800 -0.129 0.000 1.136 284 F CA -0.983 56.945 58.000 -0.120 0.000 1.237 284 F CB 0.485 39.322 39.000 -0.273 0.000 1.525 284 F HN 0.020 nan 8.300 nan 0.000 0.528 285 L N 0.153 121.393 121.223 0.029 0.000 2.376 285 L HA -0.081 4.259 4.340 0.000 0.000 0.219 285 L C 2.111 178.993 176.870 0.020 0.000 1.133 285 L CA 1.333 56.190 54.840 0.028 0.000 0.816 285 L CB -0.539 41.540 42.059 0.032 0.000 0.933 285 L HN 0.585 nan 8.230 nan 0.000 0.449 286 T N -5.474 109.088 114.554 0.012 0.000 3.056 286 T HA 0.024 4.374 4.350 0.000 0.000 0.241 286 T C 1.806 176.475 174.700 -0.051 0.000 1.006 286 T CA -0.119 61.979 62.100 -0.004 0.000 1.115 286 T CB 0.123 68.998 68.868 0.012 0.000 0.939 286 T HN 0.038 nan 8.240 nan 0.000 0.462 287 Q N 0.098 119.839 119.800 -0.099 0.000 2.250 287 Q HA 0.287 4.627 4.340 0.000 0.000 0.200 287 Q C 0.607 176.357 176.000 -0.416 0.000 0.941 287 Q CA 0.396 56.064 55.803 -0.226 0.000 0.872 287 Q CB 0.147 28.729 28.738 -0.260 0.000 0.965 287 Q HN 0.559 nan 8.270 nan 0.000 0.480 288 C N 1.903 120.938 119.300 -0.441 0.000 3.171 288 C HA 0.472 4.932 4.460 0.000 0.000 0.336 288 C C -1.063 173.826 174.990 -0.168 0.000 1.035 288 C CA -0.659 58.109 59.018 -0.418 0.000 1.361 288 C CB -0.620 26.633 27.740 -0.812 0.000 1.804 288 C HN 0.243 nan 8.230 nan 0.000 0.535 289 N N 4.718 123.356 118.700 -0.104 0.000 2.697 289 N HA 0.346 5.086 4.740 0.000 0.000 0.253 289 N C -1.794 173.718 175.510 0.004 0.000 1.604 289 N CA -1.181 51.863 53.050 -0.011 0.000 0.772 289 N CB 1.147 39.642 38.487 0.013 0.000 1.267 289 N HN 0.329 nan 8.380 nan 0.000 0.510 290 P HA -0.037 nan 4.420 nan 0.000 0.216 290 P C 0.578 177.962 177.300 0.140 0.000 1.150 290 P CA 1.152 64.265 63.100 0.021 0.000 0.843 290 P CB 0.383 32.017 31.700 -0.108 0.000 0.787 291 S N -1.558 114.272 115.700 0.215 0.000 2.577 291 S HA 0.078 4.548 4.470 0.000 0.000 0.219 291 S C 0.488 175.160 174.600 0.120 0.000 0.962 291 S CA -0.063 58.287 58.200 0.250 0.000 0.921 291 S CB -1.091 62.350 63.200 0.402 0.000 0.789 291 S HN 0.177 nan 8.310 nan 0.000 0.497 292 N N 1.778 120.525 118.700 0.078 0.000 2.738 292 N HA -0.157 4.583 4.740 0.000 0.000 0.249 292 N C -0.669 174.874 175.510 0.056 0.000 1.047 292 N CA 0.134 53.216 53.050 0.053 0.000 0.707 292 N CB -1.743 36.763 38.487 0.031 0.000 0.937 292 N HN 0.199 nan 8.380 nan 0.000 0.545 293 I N 0.539 121.127 120.570 0.031 0.000 2.741 293 I HA 0.104 4.274 4.170 0.000 0.000 0.288 293 I C 1.926 178.151 176.117 0.181 0.000 1.192 293 I CA 0.596 61.919 61.300 0.037 0.000 1.426 293 I CB -0.667 37.368 38.000 0.059 0.000 1.367 293 I HN 0.369 nan 8.210 nan 0.000 0.563 294 G N 6.259 115.242 108.800 0.305 0.000 2.507 294 G HA2 0.229 4.189 3.960 0.000 0.000 0.271 294 G HA3 0.229 4.189 3.960 0.000 0.000 0.271 294 G C 0.009 175.060 174.900 0.252 0.000 1.189 294 G CA -0.542 44.703 45.100 0.241 0.000 0.859 294 G HN 0.586 nan 8.290 nan 0.000 0.542 295 Q N -0.471 119.441 119.800 0.188 0.000 2.349 295 Q HA 0.309 4.649 4.340 0.000 0.000 0.287 295 Q C 0.568 176.685 176.000 0.194 0.000 1.044 295 Q CA 0.760 56.684 55.803 0.202 0.000 0.918 295 Q CB 1.202 30.016 28.738 0.127 0.000 1.242 295 Q HN 0.661 nan 8.270 nan 0.000 0.405 296 G N 0.799 109.761 108.800 0.270 0.000 3.166 296 G HA2 0.523 4.483 3.960 0.000 0.000 0.267 296 G HA3 0.523 4.483 3.960 0.000 0.000 0.267 296 G C -1.170 173.788 174.900 0.097 0.000 1.256 296 G CA -0.419 44.708 45.100 0.045 0.000 0.859 296 G HN 0.433 nan 8.290 nan 0.000 0.590 297 T N 0.858 115.377 114.554 -0.059 0.000 2.797 297 T HA 0.595 4.945 4.350 0.000 0.000 0.279 297 T C -0.450 174.302 174.700 0.086 0.000 0.991 297 T CA -0.083 62.029 62.100 0.021 0.000 0.979 297 T CB 1.233 70.082 68.868 -0.031 0.000 0.943 297 T HN 0.280 nan 8.240 nan 0.000 0.444 298 L N 3.238 124.555 121.223 0.158 0.000 2.317 298 L HA 0.568 4.908 4.340 0.000 0.000 0.281 298 L C 0.060 177.011 176.870 0.136 0.000 1.024 298 L CA -0.756 54.202 54.840 0.196 0.000 0.810 298 L CB 1.247 43.431 42.059 0.208 0.000 1.240 298 L HN 0.428 nan 8.230 nan 0.000 0.427 299 E N 4.065 124.355 120.200 0.150 0.000 2.218 299 E HA 0.392 4.742 4.350 0.000 0.000 0.263 299 E C -2.474 174.212 176.600 0.143 0.000 0.879 299 E CA -1.907 54.565 56.400 0.119 0.000 0.762 299 E CB 2.103 31.855 29.700 0.087 0.000 1.166 299 E HN 0.213 nan 8.360 nan 0.000 0.415 300 P HA 0.013 nan 4.420 nan 0.000 0.272 300 P C 0.867 178.219 177.300 0.087 0.000 1.240 300 P CA -0.107 63.041 63.100 0.080 0.000 0.791 300 P CB 0.655 32.391 31.700 0.059 0.000 0.978 301 S N 0.287 116.028 115.700 0.070 0.000 2.469 301 S HA -0.170 4.300 4.470 0.000 0.000 0.238 301 S C 1.079 175.720 174.600 0.069 0.000 0.998 301 S CA 1.082 59.324 58.200 0.070 0.000 0.957 301 S CB -1.178 62.054 63.200 0.054 0.000 0.764 301 S HN 0.617 nan 8.310 nan 0.000 0.514 302 N N 0.391 119.127 118.700 0.060 0.000 2.235 302 N HA 0.244 4.984 4.740 0.000 0.000 0.209 302 N C -0.245 175.298 175.510 0.053 0.000 1.122 302 N CA -0.535 52.546 53.050 0.051 0.000 0.845 302 N CB -0.609 37.900 38.487 0.037 0.000 1.004 302 N HN 0.387 nan 8.380 nan 0.000 0.499 303 I N 0.910 121.527 120.570 0.077 0.000 2.696 303 I HA 0.070 4.240 4.170 0.000 0.000 0.284 303 I C 0.525 176.688 176.117 0.076 0.000 1.129 303 I CA -0.117 61.228 61.300 0.076 0.000 1.410 303 I CB 1.117 39.185 38.000 0.114 0.000 1.399 303 I HN 0.136 nan 8.210 nan 0.000 0.579 304 S N 6.264 121.981 115.700 0.028 0.000 2.565 304 S HA 0.147 4.617 4.470 0.000 0.000 0.274 304 S C 1.312 175.925 174.600 0.021 0.000 1.309 304 S CA -0.661 57.546 58.200 0.011 0.000 1.043 304 S CB 0.639 63.827 63.200 -0.020 0.000 0.939 304 S HN 0.605 nan 8.310 nan 0.000 0.504 305 M N 3.515 123.115 119.600 -0.000 0.000 2.260 305 M HA -0.094 4.386 4.480 0.000 0.000 0.261 305 M C 2.351 178.594 176.300 -0.094 0.000 1.066 305 M CA 2.007 57.283 55.300 -0.040 0.000 1.082 305 M CB -2.242 30.245 32.600 -0.188 0.000 1.388 305 M HN 0.963 nan 8.290 nan 0.000 0.419 306 T N -2.533 111.943 114.554 -0.129 0.000 2.977 306 T HA -0.058 4.292 4.350 0.000 0.000 0.271 306 T C 1.708 176.286 174.700 -0.204 0.000 1.105 306 T CA 1.529 63.532 62.100 -0.161 0.000 1.116 306 T CB -0.503 68.324 68.868 -0.067 0.000 0.878 306 T HN 0.308 nan 8.240 nan 0.000 0.509 307 S N 0.874 116.392 115.700 -0.303 0.000 2.500 307 S HA 0.108 4.578 4.470 0.000 0.000 0.239 307 S C 0.627 174.684 174.600 -0.905 0.000 0.989 307 S CA 0.607 58.450 58.200 -0.595 0.000 0.951 307 S CB -0.444 62.290 63.200 -0.777 0.000 0.759 307 S HN 0.683 nan 8.310 nan 0.000 0.523 308 F N 1.126 121.000 119.950 -0.127 0.000 2.654 308 F HA 0.341 4.868 4.527 -0.000 0.000 0.303 308 F C 0.719 176.456 175.800 -0.105 0.000 1.099 308 F CA -0.922 57.018 58.000 -0.100 0.000 1.270 308 F CB 0.060 38.979 39.000 -0.136 0.000 1.024 308 F HN 0.080 nan 8.300 nan 0.000 0.548 309 E N 4.658 124.813 120.200 -0.074 0.000 2.324 309 E HA 0.103 4.453 4.350 0.000 0.000 0.271 309 E C -2.327 174.302 176.600 0.048 0.000 1.028 309 E CA -2.089 54.288 56.400 -0.039 0.000 0.890 309 E CB 0.851 30.518 29.700 -0.055 0.000 1.004 309 E HN -0.056 nan 8.360 nan 0.000 0.431 310 P HA 0.081 nan 4.420 nan 0.000 0.274 310 P C -1.056 176.303 177.300 0.099 0.000 1.231 310 P CA -0.332 62.834 63.100 0.110 0.000 0.790 310 P CB 1.094 32.883 31.700 0.149 0.000 0.951 311 A N 3.026 125.886 122.820 0.068 0.000 2.407 311 A HA 0.178 4.499 4.320 0.000 0.000 0.248 311 A C 0.671 178.295 177.584 0.065 0.000 1.082 311 A CA -0.462 51.608 52.037 0.056 0.000 0.785 311 A CB -0.173 18.846 19.000 0.031 0.000 1.020 311 A HN 0.610 nan 8.150 nan 0.000 0.489 312 R N 1.393 121.927 120.500 0.057 0.000 2.537 312 R HA -0.078 4.262 4.340 0.000 0.000 0.281 312 R C -0.219 176.109 176.300 0.045 0.000 0.988 312 R CA 0.008 56.140 56.100 0.053 0.000 1.077 312 R CB 0.174 30.493 30.300 0.031 0.000 0.932 312 R HN 0.782 nan 8.270 nan 0.000 0.409 313 N N 6.017 124.749 118.700 0.054 0.000 2.416 313 N HA 0.040 4.780 4.740 0.000 0.000 0.265 313 N C -1.757 173.769 175.510 0.026 0.000 1.195 313 N CA -1.858 51.219 53.050 0.046 0.000 0.943 313 N CB 1.197 39.722 38.487 0.063 0.000 1.115 313 N HN 0.455 nan 8.380 nan 0.000 0.481 314 P HA -0.086 nan 4.420 nan 0.000 0.230 314 P C 1.352 178.647 177.300 -0.009 0.000 1.158 314 P CA 0.737 63.839 63.100 0.002 0.000 0.769 314 P CB 0.007 31.707 31.700 0.000 0.000 0.807 315 I N -3.960 116.604 120.570 -0.010 0.000 3.291 315 I HA 0.076 4.246 4.170 0.000 0.000 0.279 315 I C -0.294 175.786 176.117 -0.061 0.000 1.294 315 I CA 0.102 61.378 61.300 -0.039 0.000 1.428 315 I CB -0.823 37.152 38.000 -0.042 0.000 1.070 315 I HN -0.286 nan 8.210 nan 0.000 0.478 316 S N 2.236 117.921 115.700 -0.025 0.000 3.527 316 S HA -0.084 4.386 4.470 0.000 0.000 0.409 316 S C -1.764 172.819 174.600 -0.028 0.000 0.900 316 S CA 0.348 58.538 58.200 -0.016 0.000 1.320 316 S CB -1.635 61.550 63.200 -0.025 0.000 0.915 316 S HN 0.651 nan 8.310 nan 0.000 0.575 317 P HA 0.482 nan 4.420 nan 0.000 0.276 317 P C -2.650 174.757 177.300 0.179 0.000 1.261 317 P CA -1.655 61.498 63.100 0.088 0.000 0.800 317 P CB -0.169 31.692 31.700 0.268 0.000 1.066 318 P HA 0.008 nan 4.420 nan 0.000 0.268 318 P C -0.169 177.328 177.300 0.329 0.000 1.205 318 P CA -0.130 63.138 63.100 0.280 0.000 0.771 318 P CB 0.207 32.108 31.700 0.333 0.000 0.858 319 V N 4.195 124.239 119.914 0.217 0.000 2.686 319 V HA 0.275 4.395 4.120 0.000 0.000 0.295 319 V C -0.564 175.662 176.094 0.220 0.000 1.055 319 V CA -0.445 61.947 62.300 0.154 0.000 1.050 319 V CB 0.047 31.906 31.823 0.061 0.000 0.984 319 V HN 0.286 nan 8.190 nan 0.000 0.482 320 F N 6.728 126.590 119.950 -0.148 0.000 2.413 320 F HA 0.468 4.995 4.527 0.000 0.000 0.359 320 F C 0.132 175.854 175.800 -0.130 0.000 1.122 320 F CA -1.003 56.880 58.000 -0.195 0.000 1.160 320 F CB 0.130 38.804 39.000 -0.543 0.000 1.146 320 F HN 0.761 nan 8.300 nan 0.000 0.514 321 N N 6.702 125.229 118.700 -0.288 0.000 2.462 321 N HA 0.145 4.885 4.740 0.000 0.000 0.242 321 N C 0.641 175.777 175.510 -0.623 0.000 1.010 321 N CA -0.148 52.683 53.050 -0.365 0.000 0.939 321 N CB 0.753 39.165 38.487 -0.124 0.000 1.127 321 N HN 0.798 nan 8.380 nan 0.000 0.509 322 M N 1.735 120.906 119.600 -0.714 0.000 2.476 322 M HA -0.022 4.458 4.480 0.000 0.000 0.262 322 M C 0.847 176.968 176.300 -0.298 0.000 1.079 322 M CA 0.658 55.573 55.300 -0.641 0.000 1.104 322 M CB 0.038 32.326 32.600 -0.520 0.000 1.409 322 M HN 0.439 nan 8.290 nan 0.000 0.467 323 N N 0.290 118.858 118.700 -0.219 0.000 2.494 323 N HA -0.082 4.658 4.740 0.000 0.000 0.182 323 N C 1.221 176.686 175.510 -0.075 0.000 1.076 323 N CA 0.749 53.727 53.050 -0.120 0.000 0.908 323 N CB -0.028 38.402 38.487 -0.096 0.000 0.967 323 N HN 0.570 nan 8.380 nan 0.000 0.449 324 Q N 0.594 120.348 119.800 -0.076 0.000 2.435 324 Q HA 0.051 4.391 4.340 0.000 0.000 0.207 324 Q C -0.345 175.663 176.000 0.014 0.000 0.956 324 Q CA 0.044 55.839 55.803 -0.014 0.000 0.917 324 Q CB -0.125 28.623 28.738 0.018 0.000 0.997 324 Q HN 0.396 nan 8.270 nan 0.000 0.497 325 N N 0.003 118.704 118.700 0.002 0.000 2.725 325 N HA -0.196 4.544 4.740 0.000 0.000 0.249 325 N C -1.161 174.402 175.510 0.089 0.000 1.103 325 N CA 0.165 53.237 53.050 0.037 0.000 0.707 325 N CB -1.064 37.439 38.487 0.027 0.000 1.043 325 N HN 0.220 nan 8.380 nan 0.000 0.553 326 I N 0.824 121.475 120.570 0.136 0.000 2.388 326 I HA 0.209 4.379 4.170 0.000 0.000 0.281 326 I C -1.309 175.014 176.117 0.343 0.000 1.046 326 I CA -1.826 59.602 61.300 0.214 0.000 1.187 326 I CB 1.303 39.434 38.000 0.218 0.000 1.351 326 I HN -0.091 nan 8.210 nan 0.000 0.472 327 P HA -0.137 nan 4.420 nan 0.000 0.229 327 P C -0.006 177.572 177.300 0.463 0.000 1.160 327 P CA 0.797 64.139 63.100 0.405 0.000 0.777 327 P CB 0.166 32.037 31.700 0.286 0.000 0.814 328 Y N 0.934 121.403 120.300 0.281 0.000 2.313 328 Y HA 0.416 4.966 4.550 -0.000 0.000 0.332 328 Y C -0.925 175.102 175.900 0.212 0.000 1.071 328 Y CA -1.184 57.046 58.100 0.217 0.000 1.169 328 Y CB 0.544 39.096 38.460 0.153 0.000 1.192 328 Y HN -0.197 nan 8.280 nan 0.000 0.487 329 Y N 5.127 124.974 120.300 -0.755 0.000 2.361 329 Y HA 0.706 5.256 4.550 0.000 0.000 0.337 329 Y C -1.015 174.306 175.900 -0.964 0.000 0.965 329 Y CA -1.177 56.529 58.100 -0.657 0.000 1.091 329 Y CB 1.260 39.373 38.460 -0.578 0.000 1.182 329 Y HN 0.818 nan 8.280 nan 0.000 0.450 330 A N 4.637 126.793 122.820 -1.106 0.000 2.310 330 A HA 0.391 4.711 4.320 0.000 0.000 0.300 330 A C 0.023 177.218 177.584 -0.649 0.000 1.269 330 A CA -0.264 51.363 52.037 -0.682 0.000 0.909 330 A CB -0.084 18.770 19.000 -0.243 0.000 1.144 330 A HN 0.721 nan 8.150 nan 0.000 0.540 331 S N 2.157 117.608 115.700 -0.415 0.000 2.516 331 S HA 0.205 4.675 4.470 0.000 0.000 0.282 331 S C 1.029 175.403 174.600 -0.377 0.000 1.286 331 S CA -0.165 57.840 58.200 -0.324 0.000 1.066 331 S CB 0.084 63.057 63.200 -0.378 0.000 0.884 331 S HN 0.711 nan 8.310 nan 0.000 0.491 332 R N 3.139 123.362 120.500 -0.462 0.000 2.470 332 R HA 0.171 4.511 4.340 0.000 0.000 0.210 332 R C -0.798 175.041 176.300 -0.768 0.000 0.873 332 R CA 0.440 56.084 56.100 -0.759 0.000 1.015 332 R CB 0.213 29.697 30.300 -1.360 0.000 1.348 332 R HN 0.603 nan 8.270 nan 0.000 0.650 333 F N 0.879 120.791 119.950 -0.063 0.000 2.382 333 F HA 0.640 5.167 4.527 -0.000 0.000 0.361 333 F C 0.743 176.511 175.800 -0.053 0.000 1.109 333 F CA -0.550 57.425 58.000 -0.041 0.000 1.031 333 F CB 1.883 40.877 39.000 -0.010 0.000 1.234 333 F HN 0.198 nan 8.300 nan 0.000 0.445 334 G N 0.583 109.432 108.800 0.080 0.000 2.339 334 G HA2 0.219 4.179 3.960 0.000 0.000 0.275 334 G HA3 0.219 4.179 3.960 0.000 0.000 0.275 334 G C -1.839 173.050 174.900 -0.018 0.000 1.323 334 G CA -0.844 44.271 45.100 0.024 0.000 0.927 334 G HN 0.434 nan 8.290 nan 0.000 0.486 335 V N 0.026 119.928 119.914 -0.020 0.000 2.811 335 V HA 0.598 4.718 4.120 0.000 0.000 0.302 335 V C -0.028 176.023 176.094 -0.070 0.000 1.063 335 V CA -0.132 62.152 62.300 -0.026 0.000 1.088 335 V CB 1.168 32.995 31.823 0.008 0.000 0.982 335 V HN 1.019 nan 8.190 nan 0.000 0.485 336 L N 6.470 127.652 121.223 -0.067 0.000 2.294 336 L HA 0.576 4.916 4.340 0.000 0.000 0.283 336 L C -0.228 176.603 176.870 -0.065 0.000 1.015 336 L CA 0.171 54.959 54.840 -0.087 0.000 0.831 336 L CB 1.316 43.319 42.059 -0.093 0.000 1.217 336 L HN 0.636 nan 8.230 nan 0.000 0.420 337 E N 2.762 122.939 120.200 -0.039 0.000 2.214 337 E HA 0.442 4.792 4.350 0.000 0.000 0.274 337 E C -0.859 175.662 176.600 -0.131 0.000 0.977 337 E CA -0.502 55.850 56.400 -0.079 0.000 0.827 337 E CB 1.879 31.582 29.700 0.005 0.000 1.130 337 E HN 0.496 nan 8.360 nan 0.000 0.394 338 S N 1.828 117.333 115.700 -0.325 0.000 2.442 338 S HA 0.516 4.986 4.470 0.000 0.000 0.297 338 S C -0.929 173.342 174.600 -0.550 0.000 1.131 338 S CA -0.544 57.499 58.200 -0.261 0.000 1.092 338 S CB 0.252 63.353 63.200 -0.164 0.000 0.998 338 S HN 0.280 nan 8.310 nan 0.000 0.478 339 Y N 0.890 121.183 120.300 -0.011 0.000 2.499 339 Y HA 0.531 5.081 4.550 0.000 0.000 0.347 339 Y C 0.278 176.187 175.900 0.016 0.000 0.987 339 Y CA -1.053 57.050 58.100 0.005 0.000 1.044 339 Y CB 1.389 39.861 38.460 0.021 0.000 1.245 339 Y HN 0.469 nan 8.280 nan 0.000 0.461 340 R N 4.489 125.071 120.500 0.135 0.000 2.255 340 R HA 0.484 4.824 4.340 0.000 0.000 0.326 340 R C -2.715 173.607 176.300 0.037 0.000 0.986 340 R CA -1.686 54.458 56.100 0.072 0.000 0.847 340 R CB 0.865 31.179 30.300 0.024 0.000 1.111 340 R HN 0.456 nan 8.270 nan 0.000 0.452 341 P HA 0.283 nan 4.420 nan 0.000 0.284 341 P C -0.622 176.408 177.300 -0.449 0.000 1.292 341 P CA -0.501 62.508 63.100 -0.151 0.000 0.800 341 P CB 1.189 32.846 31.700 -0.072 0.000 1.188 342 I N 0.274 120.602 120.570 -0.403 0.000 2.441 342 I HA 0.318 4.488 4.170 0.000 0.000 0.295 342 I C -0.346 175.485 176.117 -0.475 0.000 0.994 342 I CA -0.615 60.413 61.300 -0.453 0.000 1.144 342 I CB 0.994 38.894 38.000 -0.166 0.000 1.314 342 I HN 0.191 nan 8.210 nan 0.000 0.445 343 F N 2.753 122.718 119.950 0.025 0.000 2.523 343 F HA 0.604 5.131 4.527 -0.000 0.000 0.329 343 F C 0.673 176.474 175.800 0.001 0.000 1.061 343 F CA -0.833 57.172 58.000 0.009 0.000 0.967 343 F CB 1.661 40.663 39.000 0.004 0.000 1.218 343 F HN 0.346 nan 8.300 nan 0.000 0.480 344 T N -1.562 113.122 114.554 0.216 0.000 2.924 344 T HA 0.833 5.183 4.350 0.000 0.000 0.291 344 T C 0.011 174.759 174.700 0.080 0.000 1.045 344 T CA -0.255 61.914 62.100 0.115 0.000 1.015 344 T CB 1.460 70.363 68.868 0.058 0.000 1.103 344 T HN 1.621 nan 8.240 nan 0.000 0.496 345 G N 1.318 110.143 108.800 0.041 0.000 2.584 345 G HA2 -0.178 3.782 3.960 0.000 0.000 0.229 345 G HA3 -0.178 3.782 3.960 0.000 0.000 0.229 345 G C 0.820 175.709 174.900 -0.018 0.000 1.320 345 G CA 0.652 45.754 45.100 0.003 0.000 0.891 345 G HN 1.999 nan 8.290 nan 0.000 0.573 346 S N -0.848 114.822 115.700 -0.050 0.000 2.528 346 S HA 0.376 4.846 4.470 0.000 0.000 0.219 346 S C 1.287 175.798 174.600 -0.148 0.000 0.985 346 S CA 1.131 59.284 58.200 -0.077 0.000 0.914 346 S CB 0.111 63.273 63.200 -0.063 0.000 0.776 346 S HN 1.748 nan 8.310 nan 0.000 0.526 347 L N 3.544 124.664 121.223 -0.171 0.000 2.559 347 L HA 0.385 4.725 4.340 0.000 0.000 0.274 347 L C -0.400 176.107 176.870 -0.604 0.000 1.205 347 L CA 0.612 55.282 54.840 -0.283 0.000 0.907 347 L CB -0.006 41.930 42.059 -0.206 0.000 1.153 347 L HN 0.338 nan 8.230 nan 0.000 0.490 348 N N 2.095 120.393 118.700 -0.670 0.000 2.594 348 N HA 0.155 4.895 4.740 0.000 0.000 0.280 348 N C 0.203 175.378 175.510 -0.560 0.000 1.156 348 N CA 0.299 52.744 53.050 -1.009 0.000 0.831 348 N CB 1.315 39.493 38.487 -0.516 0.000 1.379 348 N HN 0.717 nan 8.380 nan 0.000 0.536 349 T N -0.353 113.901 114.554 -0.499 0.000 3.081 349 T HA 0.356 4.706 4.350 0.000 0.000 0.250 349 T C 1.064 175.843 174.700 0.131 0.000 1.100 349 T CA 0.586 62.675 62.100 -0.018 0.000 1.038 349 T CB -0.240 68.753 68.868 0.208 0.000 0.962 349 T HN 0.748 nan 8.240 nan 0.000 0.516 350 G N 1.392 110.310 108.800 0.197 0.000 2.645 350 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 350 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 350 G C -0.114 174.960 174.900 0.290 0.000 1.322 350 G CA -0.362 44.885 45.100 0.244 0.000 0.898 350 G HN 0.637 nan 8.290 nan 0.000 0.573 351 S N -0.700 115.111 115.700 0.185 0.000 2.579 351 S HA 0.479 4.949 4.470 0.000 0.000 0.275 351 S C 0.584 175.280 174.600 0.161 0.000 1.345 351 S CA 0.363 58.655 58.200 0.152 0.000 1.031 351 S CB 0.378 63.635 63.200 0.096 0.000 0.892 351 S HN 0.622 nan 8.310 nan 0.000 0.529 352 I N 2.433 123.106 120.570 0.172 0.000 2.447 352 I HA 0.289 4.459 4.170 0.000 0.000 0.287 352 I C -0.761 175.444 176.117 0.148 0.000 1.023 352 I CA -0.681 60.719 61.300 0.168 0.000 1.083 352 I CB 1.741 39.880 38.000 0.231 0.000 1.245 352 I HN 0.433 nan 8.210 nan 0.000 0.434 353 D N 5.894 126.319 120.400 0.041 0.000 2.225 353 D HA 0.442 5.082 4.640 0.000 0.000 0.249 353 D C -0.503 175.725 176.300 -0.119 0.000 1.052 353 D CA -0.192 53.805 54.000 -0.005 0.000 0.909 353 D CB 2.765 43.524 40.800 -0.068 0.000 1.186 353 D HN 0.044 nan 8.370 nan 0.000 0.431 354 V N 1.959 121.801 119.914 -0.119 0.000 2.483 354 V HA 0.327 4.447 4.120 0.000 0.000 0.297 354 V C 0.057 175.972 176.094 -0.298 0.000 1.027 354 V CA -0.873 61.208 62.300 -0.366 0.000 0.855 354 V CB 1.753 33.261 31.823 -0.525 0.000 0.995 354 V HN 0.354 nan 8.190 nan 0.000 0.424 355 R N 4.794 125.063 120.500 -0.386 0.000 2.368 355 R HA 0.762 5.102 4.340 0.000 0.000 0.302 355 R C -0.797 175.232 176.300 -0.451 0.000 1.002 355 R CA -0.169 55.725 56.100 -0.343 0.000 0.929 355 R CB 1.131 31.236 30.300 -0.324 0.000 1.073 355 R HN 0.729 nan 8.270 nan 0.000 0.464 356 M N 3.707 123.040 119.600 -0.445 0.000 2.142 356 M HA 0.321 4.801 4.480 0.000 0.000 0.299 356 M C -1.115 174.874 176.300 -0.519 0.000 0.960 356 M CA -0.348 54.511 55.300 -0.735 0.000 0.920 356 M CB 2.275 34.386 32.600 -0.815 0.000 1.541 356 M HN 0.511 nan 8.290 nan 0.000 0.429 357 Q N 3.221 122.696 119.800 -0.541 0.000 2.295 357 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 357 Q C -1.644 174.238 176.000 -0.198 0.000 0.966 357 Q CA -0.501 55.157 55.803 -0.241 0.000 0.763 357 Q CB 2.359 31.025 28.738 -0.120 0.000 1.283 357 Q HN 0.619 nan 8.270 nan 0.000 0.445 358 V N 3.494 123.372 119.914 -0.061 0.000 2.585 358 V HA 0.276 4.397 4.120 0.000 0.000 0.296 358 V C -0.022 176.129 176.094 0.094 0.000 1.035 358 V CA 0.598 62.922 62.300 0.040 0.000 1.084 358 V CB 1.154 33.034 31.823 0.094 0.000 0.953 358 V HN 0.829 nan 8.190 nan 0.000 0.483 359 T N 7.072 121.720 114.554 0.156 0.000 2.952 359 T HA 0.417 4.767 4.350 0.000 0.000 0.305 359 T C -2.892 171.912 174.700 0.172 0.000 1.064 359 T CA -1.089 61.119 62.100 0.181 0.000 1.008 359 T CB 2.241 71.239 68.868 0.216 0.000 1.078 359 T HN 0.442 nan 8.240 nan 0.000 0.459 360 P HA 0.381 nan 4.420 nan 0.000 0.276 360 P C -1.015 176.303 177.300 0.029 0.000 1.235 360 P CA -0.368 62.772 63.100 0.066 0.000 0.772 360 P CB 0.672 32.396 31.700 0.040 0.000 0.871 361 V N 4.941 124.848 119.914 -0.012 0.000 2.444 361 V HA 0.189 4.309 4.120 0.000 0.000 0.294 361 V C 0.172 176.200 176.094 -0.110 0.000 1.022 361 V CA -0.864 61.370 62.300 -0.111 0.000 0.850 361 V CB 1.679 33.374 31.823 -0.213 0.000 0.992 361 V HN 0.379 nan 8.190 nan 0.000 0.426 362 L N 5.652 126.775 121.223 -0.168 0.000 2.342 362 L HA 0.694 5.034 4.340 0.000 0.000 0.285 362 L C 0.716 177.481 176.870 -0.176 0.000 1.095 362 L CA 0.450 55.206 54.840 -0.140 0.000 0.843 362 L CB 0.390 42.371 42.059 -0.129 0.000 1.201 362 L HN 0.798 nan 8.230 nan 0.000 0.445 363 A N 3.018 125.798 122.820 -0.067 0.000 2.327 363 A HA 0.372 4.692 4.320 0.000 0.000 0.255 363 A C 1.371 178.900 177.584 -0.092 0.000 1.099 363 A CA 0.272 52.259 52.037 -0.083 0.000 0.801 363 A CB 0.074 19.099 19.000 0.041 0.000 1.062 363 A HN 0.902 nan 8.150 nan 0.000 0.496 364 T N -1.365 113.127 114.554 -0.104 0.000 3.051 364 T HA -0.125 4.225 4.350 0.000 0.000 0.269 364 T C 0.791 175.462 174.700 -0.049 0.000 1.127 364 T CA 1.329 63.379 62.100 -0.083 0.000 1.107 364 T CB -0.591 68.229 68.868 -0.080 0.000 0.898 364 T HN 0.777 nan 8.240 nan 0.000 0.517 365 N N 1.275 119.960 118.700 -0.024 0.000 2.322 365 N HA 0.061 4.801 4.740 0.000 0.000 0.194 365 N C 0.066 175.565 175.510 -0.019 0.000 1.126 365 N CA 0.121 53.165 53.050 -0.009 0.000 0.845 365 N CB -0.985 37.512 38.487 0.017 0.000 0.976 365 N HN 0.625 nan 8.380 nan 0.000 0.475 366 N N -2.053 116.627 118.700 -0.033 0.000 2.741 366 N HA -0.175 4.565 4.740 0.000 0.000 0.251 366 N C -1.117 174.344 175.510 -0.081 0.000 1.112 366 N CA 1.244 54.261 53.050 -0.055 0.000 0.750 366 N CB -1.731 36.724 38.487 -0.053 0.000 1.119 366 N HN 0.247 nan 8.380 nan 0.000 0.561 367 T N 0.427 114.930 114.554 -0.084 0.000 2.882 367 T HA 0.327 4.677 4.350 0.000 0.000 0.287 367 T C 0.517 175.029 174.700 -0.313 0.000 0.992 367 T CA -0.072 61.874 62.100 -0.256 0.000 1.076 367 T CB 1.313 69.947 68.868 -0.389 0.000 0.961 367 T HN -0.050 nan 8.240 nan 0.000 0.490 368 T N 3.711 118.027 114.554 -0.396 0.000 2.771 368 T HA 0.453 4.803 4.350 0.000 0.000 0.291 368 T C -0.939 173.460 174.700 -0.502 0.000 0.954 368 T CA -0.140 61.784 62.100 -0.294 0.000 1.045 368 T CB 0.009 68.769 68.868 -0.181 0.000 0.917 368 T HN 0.393 nan 8.240 nan 0.000 0.484 369 Y N 1.882 122.040 120.300 -0.237 0.000 2.485 369 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 369 Y C 0.597 176.452 175.900 -0.075 0.000 0.998 369 Y CA -1.319 56.596 58.100 -0.308 0.000 1.059 369 Y CB 1.465 39.586 38.460 -0.566 0.000 1.234 369 Y HN 0.461 nan 8.280 nan 0.000 0.461 370 N N 2.942 121.780 118.700 0.229 0.000 2.422 370 N HA 0.451 5.191 4.740 0.000 0.000 0.266 370 N C -1.271 174.453 175.510 0.357 0.000 1.007 370 N CA -0.196 53.004 53.050 0.251 0.000 0.941 370 N CB 1.513 40.121 38.487 0.202 0.000 1.115 370 N HN 0.423 nan 8.380 nan 0.000 0.492 371 L N 1.538 122.957 121.223 0.326 0.000 2.257 371 L HA 0.631 4.971 4.340 0.000 0.000 0.257 371 L C -0.118 176.956 176.870 0.340 0.000 1.033 371 L CA -0.735 54.337 54.840 0.387 0.000 0.835 371 L CB 1.363 43.701 42.059 0.465 0.000 1.398 371 L HN 0.373 nan 8.230 nan 0.000 0.429 372 I N 0.927 121.670 120.570 0.288 0.000 2.362 372 I HA 0.639 4.809 4.170 0.000 0.000 0.289 372 I C -0.299 175.688 176.117 -0.216 0.000 0.994 372 I CA -0.728 60.563 61.300 -0.016 0.000 1.158 372 I CB 1.663 39.611 38.000 -0.086 0.000 1.315 372 I HN 0.546 nan 8.210 nan 0.000 0.451 373 A N 6.866 129.307 122.820 -0.631 0.000 2.274 373 A HA 0.744 5.064 4.320 0.000 0.000 0.309 373 A C -0.977 176.123 177.584 -0.807 0.000 1.226 373 A CA -0.201 51.221 52.037 -1.025 0.000 0.853 373 A CB 0.109 18.351 19.000 -1.263 0.000 1.146 373 A HN 0.589 nan 8.150 nan 0.000 0.518 374 F N 1.548 121.137 119.950 -0.601 0.000 2.402 374 F HA 0.392 4.920 4.527 0.000 0.000 0.355 374 F C 0.556 176.034 175.800 -0.536 0.000 1.123 374 F CA -0.139 57.521 58.000 -0.567 0.000 1.021 374 F CB 2.431 41.138 39.000 -0.488 0.000 1.160 374 F HN 0.431 nan 8.300 nan 0.000 0.451 375 T N 4.576 118.873 114.554 -0.429 0.000 2.758 375 T HA 0.419 4.769 4.350 0.000 0.000 0.285 375 T C -0.598 173.786 174.700 -0.527 0.000 0.981 375 T CA -0.415 61.477 62.100 -0.348 0.000 0.965 375 T CB 0.213 68.909 68.868 -0.285 0.000 0.927 375 T HN 0.166 nan 8.240 nan 0.000 0.448 376 F N 2.753 122.356 119.950 -0.578 0.000 2.411 376 F HA 0.325 4.853 4.527 0.000 0.000 0.355 376 F C 1.120 176.611 175.800 -0.514 0.000 1.117 376 F CA -0.754 56.870 58.000 -0.627 0.000 1.139 376 F CB 0.919 39.259 39.000 -1.100 0.000 1.120 376 F HN 0.335 nan 8.300 nan 0.000 0.493 377 Q N 3.789 123.402 119.800 -0.311 0.000 2.425 377 Q HA 0.351 4.692 4.340 0.000 0.000 0.254 377 Q C -1.011 174.989 176.000 -0.001 0.000 1.032 377 Q CA -0.661 54.891 55.803 -0.417 0.000 0.798 377 Q CB 1.390 29.651 28.738 -0.795 0.000 1.210 377 Q HN 0.634 nan 8.270 nan 0.000 0.491 378 C N 1.114 120.530 119.300 0.193 0.000 2.601 378 C HA 0.299 4.759 4.460 0.000 0.000 0.409 378 C C 1.934 177.040 174.990 0.194 0.000 1.293 378 C CA -0.162 58.985 59.018 0.215 0.000 2.101 378 C CB 0.258 28.148 27.740 0.250 0.000 2.639 378 C HN 1.004 nan 8.230 nan 0.000 0.592 379 A N 2.731 125.642 122.820 0.152 0.000 1.930 379 A HA 0.037 4.357 4.320 0.000 0.000 0.217 379 A C 1.085 178.729 177.584 0.100 0.000 1.175 379 A CA 1.299 53.407 52.037 0.120 0.000 0.627 379 A CB -0.149 18.912 19.000 0.101 0.000 0.815 379 A HN 0.788 nan 8.150 nan 0.000 0.443 380 S N -1.324 114.430 115.700 0.090 0.000 2.513 380 S HA 0.667 5.137 4.470 0.000 0.000 0.299 380 S C 0.015 174.645 174.600 0.050 0.000 1.087 380 S CA -0.336 57.894 58.200 0.049 0.000 1.012 380 S CB 1.730 64.933 63.200 0.005 0.000 1.044 380 S HN 0.724 nan 8.310 nan 0.000 0.485 381 A N 1.054 123.896 122.820 0.038 0.000 2.386 381 A HA 0.729 5.049 4.320 0.000 0.000 0.246 381 A C 1.321 178.889 177.584 -0.027 0.000 1.089 381 A CA 0.453 52.511 52.037 0.035 0.000 0.790 381 A CB -0.475 18.546 19.000 0.034 0.000 1.042 381 A HN 1.625 nan 8.150 nan 0.000 0.497 382 G N -1.273 107.497 108.800 -0.051 0.000 3.345 382 G HA2 -0.080 3.880 3.960 0.000 0.000 0.199 382 G HA3 -0.080 3.880 3.960 0.000 0.000 0.199 382 G C 0.832 175.607 174.900 -0.209 0.000 1.057 382 G CA 0.530 45.561 45.100 -0.116 0.000 0.865 382 G HN 1.212 nan 8.290 nan 0.000 0.449 383 L N 0.856 121.878 121.223 -0.335 0.000 2.127 383 L HA 0.316 4.656 4.340 0.000 0.000 0.211 383 L C 1.687 178.007 176.870 -0.917 0.000 1.089 383 L CA 2.033 56.462 54.840 -0.684 0.000 0.757 383 L CB -0.566 40.922 42.059 -0.951 0.000 0.899 383 L HN 0.255 nan 8.230 nan 0.000 0.434 384 F N -1.225 118.631 119.950 -0.157 0.000 2.684 384 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 384 F C 0.731 176.472 175.800 -0.098 0.000 1.120 384 F CA -0.760 57.146 58.000 -0.157 0.000 1.332 384 F CB -0.685 38.228 39.000 -0.145 0.000 0.986 384 F HN 0.040 nan 8.300 nan 0.000 0.524 385 N N 2.995 121.680 118.700 -0.024 0.000 2.439 385 N HA 0.172 4.912 4.740 0.000 0.000 0.249 385 N C -1.808 173.679 175.510 -0.038 0.000 1.003 385 N CA -2.174 50.865 53.050 -0.019 0.000 0.942 385 N CB 1.713 40.179 38.487 -0.035 0.000 1.115 385 N HN -0.094 nan 8.380 nan 0.000 0.505 386 P HA -0.062 nan 4.420 nan 0.000 0.231 386 P C 0.764 178.046 177.300 -0.030 0.000 1.158 386 P CA 1.006 64.092 63.100 -0.023 0.000 0.763 386 P CB 0.021 31.717 31.700 -0.006 0.000 0.805 387 T N -3.962 110.573 114.554 -0.032 0.000 3.107 387 T HA 0.172 4.522 4.350 0.000 0.000 0.249 387 T C 0.550 175.222 174.700 -0.046 0.000 1.096 387 T CA -0.143 61.937 62.100 -0.033 0.000 1.012 387 T CB -0.418 68.434 68.868 -0.026 0.000 0.977 387 T HN -0.186 nan 8.240 nan 0.000 0.527 388 V N 3.131 123.008 119.914 -0.062 0.000 2.357 388 V HA 0.498 4.618 4.120 0.000 0.000 0.284 388 V C -0.844 175.195 176.094 -0.092 0.000 1.018 388 V CA -1.131 61.119 62.300 -0.083 0.000 0.841 388 V CB 1.268 33.028 31.823 -0.105 0.000 0.991 388 V HN 0.412 nan 8.190 nan 0.000 0.437 389 N N 3.267 121.919 118.700 -0.079 0.000 2.272 389 N HA 0.879 5.619 4.740 0.000 0.000 0.305 389 N C 0.173 175.645 175.510 -0.064 0.000 1.103 389 N CA 0.069 53.078 53.050 -0.068 0.000 0.791 389 N CB 2.680 41.139 38.487 -0.047 0.000 1.356 389 N HN 0.932 nan 8.380 nan 0.000 0.486 390 G N -0.464 108.304 108.800 -0.054 0.000 2.356 390 G HA2 0.231 4.191 3.960 0.000 0.000 0.266 390 G HA3 0.231 4.191 3.960 0.000 0.000 0.266 390 G C -1.536 173.356 174.900 -0.013 0.000 1.312 390 G CA -0.326 44.759 45.100 -0.025 0.000 0.922 390 G HN 0.736 nan 8.290 nan 0.000 0.480 391 T N -2.896 111.678 114.554 0.032 0.000 2.903 391 T HA 0.770 5.120 4.350 0.000 0.000 0.299 391 T C -1.310 173.474 174.700 0.140 0.000 1.093 391 T CA -0.302 61.828 62.100 0.050 0.000 1.002 391 T CB 1.929 70.820 68.868 0.039 0.000 1.127 391 T HN 1.947 nan 8.240 nan 0.000 0.488 392 V N 1.116 121.109 119.914 0.131 0.000 2.638 392 V HA 0.863 4.983 4.120 0.000 0.000 0.306 392 V C -0.849 175.307 176.094 0.104 0.000 1.052 392 V CA -0.488 61.935 62.300 0.204 0.000 0.885 392 V CB 1.214 33.212 31.823 0.291 0.000 0.999 392 V HN 1.522 nan 8.190 nan 0.000 0.424 393 A N 7.227 130.081 122.820 0.058 0.000 2.356 393 A HA 0.889 5.209 4.320 0.000 0.000 0.310 393 A C -1.078 176.543 177.584 0.063 0.000 1.075 393 A CA -0.569 51.506 52.037 0.062 0.000 0.746 393 A CB 1.358 20.383 19.000 0.042 0.000 1.221 393 A HN 1.139 nan 8.150 nan 0.000 0.443 394 I N 1.703 122.336 120.570 0.104 0.000 2.647 394 I HA 0.780 4.950 4.170 0.000 0.000 0.295 394 I C 0.126 176.296 176.117 0.088 0.000 1.078 394 I CA 0.367 61.719 61.300 0.086 0.000 1.048 394 I CB 2.209 40.262 38.000 0.089 0.000 1.239 394 I HN 1.328 nan 8.210 nan 0.000 0.421 395 G N 6.135 114.936 108.800 0.001 0.000 2.359 395 G HA2 0.083 4.043 3.960 0.000 0.000 0.303 395 G HA3 0.083 4.043 3.960 0.000 0.000 0.303 395 G C -3.209 171.638 174.900 -0.089 0.000 1.293 395 G CA -0.909 44.065 45.100 -0.210 0.000 0.964 395 G HN 0.476 nan 8.290 nan 0.000 0.531 396 P HA 0.458 nan 4.420 nan 0.000 0.276 396 P C -0.198 176.925 177.300 -0.295 0.000 1.235 396 P CA -0.156 62.503 63.100 -0.734 0.000 0.772 396 P CB 1.427 32.815 31.700 -0.521 0.000 0.871 397 V N 4.823 124.508 119.914 -0.382 0.000 2.368 397 V HA 0.146 4.266 4.120 0.000 0.000 0.266 397 V C 0.472 176.533 176.094 -0.056 0.000 1.045 397 V CA -0.403 61.733 62.300 -0.274 0.000 0.899 397 V CB 1.342 32.907 31.823 -0.431 0.000 1.006 397 V HN 0.289 nan 8.190 nan 0.000 0.470 398 V N 5.305 125.282 119.914 0.104 0.000 2.417 398 V HA 0.447 4.567 4.120 0.000 0.000 0.291 398 V C -0.194 176.029 176.094 0.215 0.000 1.024 398 V CA -0.595 61.779 62.300 0.124 0.000 0.861 398 V CB 1.485 33.353 31.823 0.074 0.000 0.985 398 V HN 0.896 nan 8.190 nan 0.000 0.436 399 H N 2.879 122.023 119.070 0.123 0.000 2.538 399 H HA 0.585 5.141 4.556 -0.000 0.000 0.353 399 H C -1.240 174.128 175.328 0.067 0.000 1.109 399 H CA -0.399 55.707 56.048 0.096 0.000 1.192 399 H CB 2.220 32.067 29.762 0.141 0.000 1.555 399 H HN 0.634 nan 8.280 nan 0.000 0.518 400 T N 4.740 119.010 114.554 -0.473 0.000 2.824 400 T HA 0.428 4.778 4.350 0.000 0.000 0.282 400 T C -0.570 173.790 174.700 -0.567 0.000 0.993 400 T CA -0.497 61.371 62.100 -0.385 0.000 0.967 400 T CB 0.311 69.081 68.868 -0.163 0.000 0.960 400 T HN 0.752 nan 8.240 nan 0.000 0.441 401 C N 1.988 121.073 119.300 -0.358 0.000 3.173 401 C HA 0.823 5.283 4.460 0.000 0.000 0.310 401 C C -3.160 171.788 174.990 -0.070 0.000 1.306 401 C CA -2.734 56.170 59.018 -0.191 0.000 1.426 401 C CB 0.990 28.674 27.740 -0.094 0.000 1.800 401 C HN 0.509 nan 8.230 nan 0.000 0.470 402 P HA 0.336 nan 4.420 nan 0.000 0.265 402 P C 0.010 177.312 177.300 0.004 0.000 1.193 402 P CA 0.822 63.913 63.100 -0.014 0.000 0.765 402 P CB 0.344 32.040 31.700 -0.007 0.000 0.823 403 A N 3.427 126.243 122.820 -0.005 0.000 2.313 403 A HA 0.494 4.814 4.320 0.000 0.000 0.261 403 A C 1.608 179.189 177.584 -0.006 0.000 1.090 403 A CA 0.254 52.287 52.037 -0.007 0.000 0.807 403 A CB -0.060 18.913 19.000 -0.047 0.000 1.055 403 A HN 0.540 nan 8.150 nan 0.000 0.492 404 A N 0.665 123.485 122.820 -0.000 0.000 2.015 404 A HA 0.138 4.458 4.320 0.000 0.000 0.219 404 A C 1.136 178.711 177.584 -0.016 0.000 1.163 404 A CA 1.603 53.645 52.037 0.007 0.000 0.646 404 A CB -0.254 18.765 19.000 0.032 0.000 0.806 404 A HN 0.932 nan 8.150 nan 0.000 0.448 405 R N -3.225 117.248 120.500 -0.044 0.000 2.752 405 R HA 0.702 5.042 4.340 0.000 0.000 0.271 405 R C -0.376 175.877 176.300 -0.079 0.000 1.026 405 R CA -0.359 55.709 56.100 -0.053 0.000 0.901 405 R CB 0.814 31.082 30.300 -0.053 0.000 1.243 405 R HN 0.160 nan 8.270 nan 0.000 0.463 406 A N 1.247 124.026 122.820 -0.068 0.000 2.346 406 A HA 0.477 4.797 4.320 0.000 0.000 0.252 406 A C -2.147 175.371 177.584 -0.110 0.000 1.089 406 A CA -1.281 50.708 52.037 -0.079 0.000 0.797 406 A CB -0.491 18.478 19.000 -0.052 0.000 1.047 406 A HN 0.540 nan 8.150 nan 0.000 0.494 407 P HA 0.295 nan 4.420 nan 0.000 0.268 407 P C -0.698 176.545 177.300 -0.096 0.000 1.205 407 P CA 0.142 63.149 63.100 -0.155 0.000 0.771 407 P CB 0.616 32.237 31.700 -0.131 0.000 0.858 408 V N -0.441 119.416 119.914 -0.096 0.000 2.925 408 V HA 0.752 4.872 4.120 0.000 0.000 0.311 408 V C -0.105 175.968 176.094 -0.036 0.000 1.104 408 V CA -0.843 61.425 62.300 -0.054 0.000 0.954 408 V CB 1.557 33.351 31.823 -0.049 0.000 1.022 408 V HN 0.617 nan 8.190 nan 0.000 0.427 409 T N 1.124 115.669 114.554 -0.014 0.000 2.849 409 T HA 0.667 5.017 4.350 0.000 0.000 0.284 409 T C 0.642 175.344 174.700 0.004 0.000 1.004 409 T CA 0.013 62.114 62.100 0.002 0.000 1.021 409 T CB 1.429 70.302 68.868 0.009 0.000 1.013 409 T HN 1.880 nan 8.240 nan 0.000 0.527 410 V N 0.000 119.922 119.914 0.013 0.000 2.409 410 V HA 0.000 4.120 4.120 0.000 0.000 0.244 410 V CA 0.000 62.309 62.300 0.014 0.000 1.235 410 V CB 0.000 31.836 31.823 0.021 0.000 1.184 410 V HN 0.000 nan 8.190 nan 0.000 0.556