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 1gn1_1_A DATA FIRST_RESID 214 DATA SEQUENCE VLRGVMINKD VTHPRMRRYI KNPRIVLLDS SLEYKKXXXX XXXXXXXEED DATA SEQUENCE FTRILQMEEE YIHQLCEDII QLKPDVVITE KGISDLAQHY LMRANVTAIR DATA SEQUENCE RVRKTDNNRI ARACGARIVS RPEELREDDV GTGAGLLEIK KIGDEYFTFI DATA SEQUENCE TDcKDPKAcT IL 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 214 V HA 0.000 nan 4.120 nan 0.000 0.244 214 V C 0.000 176.093 176.094 -0.001 0.000 1.182 214 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 214 V CB 0.000 31.825 31.823 0.003 0.000 1.184 215 L N 0.346 121.572 121.223 0.005 0.000 2.472 215 L HA 0.936 5.274 4.340 -0.003 0.000 0.260 215 L C -0.598 176.289 176.870 0.029 0.000 0.963 215 L CA -0.278 54.568 54.840 0.010 0.000 0.829 215 L CB 2.158 44.215 42.059 -0.002 0.000 1.348 215 L HN 0.789 nan 8.230 nan 0.000 0.408 216 R N 2.529 123.049 120.500 0.033 0.000 2.807 216 R HA 0.935 5.273 4.340 -0.003 0.000 0.276 216 R C -0.518 175.815 176.300 0.055 0.000 0.979 216 R CA -0.464 55.660 56.100 0.041 0.000 0.928 216 R CB 2.145 32.461 30.300 0.027 0.000 1.191 216 R HN 0.920 nan 8.270 nan 0.000 0.471 217 G N 0.240 109.075 108.800 0.059 0.000 2.439 217 G HA2 0.161 4.119 3.960 -0.003 0.000 0.186 217 G HA3 0.161 4.119 3.960 -0.003 0.000 0.186 217 G C -1.828 173.106 174.900 0.057 0.000 1.260 217 G CA -0.628 44.510 45.100 0.063 0.000 1.020 217 G HN 0.392 nan 8.290 nan 0.000 0.470 218 V N 0.949 120.898 119.914 0.058 0.000 2.789 218 V HA 0.793 4.911 4.120 -0.003 0.000 0.311 218 V C -0.303 175.777 176.094 -0.023 0.000 1.073 218 V CA -0.443 61.869 62.300 0.020 0.000 0.921 218 V CB 1.871 33.698 31.823 0.006 0.000 1.009 218 V HN 0.928 nan 8.190 nan 0.000 0.426 219 M N 6.828 126.377 119.600 -0.085 0.000 2.142 219 M HA 0.697 5.175 4.480 -0.003 0.000 0.299 219 M C -1.532 174.690 176.300 -0.131 0.000 0.960 219 M CA -0.544 54.597 55.300 -0.265 0.000 0.920 219 M CB 1.351 33.730 32.600 -0.369 0.000 1.541 219 M HN 0.798 nan 8.290 nan 0.000 0.429 220 I N 1.335 121.832 120.570 -0.121 0.000 2.569 220 I HA 0.527 4.695 4.170 -0.003 0.000 0.296 220 I C -0.710 175.361 176.117 -0.077 0.000 1.028 220 I CA -0.822 60.446 61.300 -0.053 0.000 1.082 220 I CB 2.071 40.037 38.000 -0.057 0.000 1.264 220 I HN 0.754 nan 8.210 nan 0.000 0.429 221 N N 5.045 123.663 118.700 -0.136 0.000 2.971 221 N HA 0.175 4.913 4.740 -0.003 0.000 0.294 221 N C -1.005 174.331 175.510 -0.291 0.000 1.210 221 N CA 0.167 52.956 53.050 -0.434 0.000 1.157 221 N CB 0.192 38.464 38.487 -0.358 0.000 1.450 221 N HN 0.454 nan 8.380 nan 0.000 0.527 222 K N 0.872 121.143 120.400 -0.214 0.000 2.533 222 K HA 0.310 4.628 4.320 -0.003 0.000 0.272 222 K C -1.553 175.010 176.600 -0.061 0.000 0.985 222 K CA -0.738 55.481 56.287 -0.113 0.000 0.876 222 K CB 1.936 34.392 32.500 -0.074 0.000 1.452 222 K HN 0.322 nan 8.250 nan 0.000 0.439 223 D N -0.093 120.280 120.400 -0.045 0.000 2.552 223 D HA 0.358 4.996 4.640 -0.003 0.000 0.239 223 D C -0.628 175.627 176.300 -0.075 0.000 1.139 223 D CA -0.576 53.376 54.000 -0.080 0.000 0.914 223 D CB 1.684 42.419 40.800 -0.108 0.000 1.461 223 D HN 0.249 nan 8.370 nan 0.000 0.462 224 V N -0.025 119.830 119.914 -0.098 0.000 3.178 224 V HA 0.211 4.329 4.120 -0.003 0.000 0.306 224 V C 1.545 177.629 176.094 -0.017 0.000 1.107 224 V CA 0.710 62.984 62.300 -0.043 0.000 1.195 224 V CB 0.150 31.951 31.823 -0.035 0.000 0.993 224 V HN 0.799 nan 8.190 nan 0.000 0.493 225 T N -1.666 112.900 114.554 0.020 0.000 2.985 225 T HA -0.034 4.315 4.350 -0.003 0.000 0.266 225 T C 0.728 175.468 174.700 0.066 0.000 1.076 225 T CA 1.314 63.432 62.100 0.029 0.000 1.135 225 T CB -0.365 68.525 68.868 0.037 0.000 0.890 225 T HN 0.954 nan 8.240 nan 0.000 0.480 226 H N 0.880 119.947 119.070 -0.004 0.000 2.679 226 H HA 0.388 4.942 4.556 -0.002 0.000 0.360 226 H C -2.495 172.832 175.328 -0.002 0.000 1.105 226 H CA -2.488 53.569 56.048 0.015 0.000 1.196 226 H CB 2.511 32.309 29.762 0.059 0.000 1.636 226 H HN -0.201 nan 8.280 nan 0.000 0.531 227 P HA -0.028 nan 4.420 nan 0.000 0.220 227 P C 1.283 178.659 177.300 0.127 0.000 1.148 227 P CA 1.137 64.352 63.100 0.191 0.000 0.803 227 P CB 0.417 32.220 31.700 0.172 0.000 0.782 228 R N -1.215 119.346 120.500 0.102 0.000 2.092 228 R HA 0.058 4.396 4.340 -0.003 0.000 0.231 228 R C 1.079 177.349 176.300 -0.051 0.000 1.119 228 R CA 0.530 56.596 56.100 -0.057 0.000 0.970 228 R CB -0.635 29.522 30.300 -0.238 0.000 0.864 228 R HN 0.282 nan 8.270 nan 0.000 0.440 229 M N 1.460 121.033 119.600 -0.044 0.000 2.234 229 M HA -0.052 4.426 4.480 -0.003 0.000 0.326 229 M C 0.129 176.429 176.300 0.001 0.000 1.077 229 M CA 0.742 56.032 55.300 -0.017 0.000 1.052 229 M CB 0.227 32.834 32.600 0.011 0.000 1.607 229 M HN -0.028 nan 8.290 nan 0.000 0.445 230 R N 2.254 122.761 120.500 0.011 0.000 2.458 230 R HA 0.022 4.360 4.340 -0.003 0.000 0.303 230 R C 0.738 177.064 176.300 0.043 0.000 1.013 230 R CA 0.123 56.244 56.100 0.036 0.000 1.026 230 R CB 0.411 30.739 30.300 0.048 0.000 0.948 230 R HN 0.591 nan 8.270 nan 0.000 0.417 231 R N 1.983 122.522 120.500 0.065 0.000 2.317 231 R HA 0.012 4.350 4.340 -0.003 0.000 0.208 231 R C -0.363 176.025 176.300 0.147 0.000 0.914 231 R CA 0.368 56.510 56.100 0.071 0.000 1.060 231 R CB 0.363 30.690 30.300 0.045 0.000 1.015 231 R HN 0.483 nan 8.270 nan 0.000 0.498 232 Y N 0.408 120.721 120.300 0.022 0.000 2.354 232 Y HA 0.463 5.011 4.550 -0.004 0.000 0.330 232 Y C -1.197 174.716 175.900 0.021 0.000 1.011 232 Y CA -0.987 57.130 58.100 0.029 0.000 1.099 232 Y CB 1.166 39.642 38.460 0.026 0.000 1.179 232 Y HN -0.172 nan 8.280 nan 0.000 0.442 233 I N 5.653 126.102 120.570 -0.202 0.000 2.610 233 I HA 0.488 4.656 4.170 -0.003 0.000 0.289 233 I C -0.707 175.307 176.117 -0.172 0.000 1.163 233 I CA -0.876 60.377 61.300 -0.078 0.000 1.044 233 I CB 1.710 39.688 38.000 -0.036 0.000 1.251 233 I HN 0.628 nan 8.210 nan 0.000 0.424 234 K N 2.762 123.132 120.400 -0.051 0.000 2.118 234 K HA 0.492 4.810 4.320 -0.003 0.000 0.267 234 K C 0.336 176.924 176.600 -0.021 0.000 0.991 234 K CA -0.526 55.735 56.287 -0.043 0.000 0.916 234 K CB 0.226 32.753 32.500 0.045 0.000 1.041 234 K HN 0.741 nan 8.250 nan 0.000 0.455 235 N N 0.416 119.102 118.700 -0.024 0.000 2.686 235 N HA -0.113 4.625 4.740 -0.003 0.000 0.261 235 N C -2.707 172.795 175.510 -0.013 0.000 1.001 235 N CA 0.819 53.862 53.050 -0.012 0.000 0.764 235 N CB -1.429 37.058 38.487 -0.000 0.000 0.898 235 N HN 0.657 nan 8.380 nan 0.000 0.544 236 P HA 0.076 nan 4.420 nan 0.000 0.271 236 P C -0.305 176.988 177.300 -0.011 0.000 1.216 236 P CA 0.161 63.250 63.100 -0.019 0.000 0.776 236 P CB 0.692 32.375 31.700 -0.028 0.000 0.881 237 R N 3.271 123.767 120.500 -0.007 0.000 2.233 237 R HA 0.416 4.754 4.340 -0.003 0.000 0.334 237 R C -0.099 176.198 176.300 -0.005 0.000 1.037 237 R CA -0.494 55.603 56.100 -0.005 0.000 0.920 237 R CB 0.285 30.583 30.300 -0.004 0.000 1.137 237 R HN 0.507 nan 8.270 nan 0.000 0.492 238 I N 2.860 123.426 120.570 -0.005 0.000 2.396 238 I HA 0.254 4.422 4.170 -0.003 0.000 0.292 238 I C -0.038 176.077 176.117 -0.004 0.000 0.999 238 I CA -0.870 60.427 61.300 -0.004 0.000 1.310 238 I CB 1.822 39.819 38.000 -0.005 0.000 1.404 238 I HN 0.148 nan 8.210 nan 0.000 0.496 239 V N 7.107 127.020 119.914 -0.003 0.000 2.443 239 V HA 0.321 4.439 4.120 -0.003 0.000 0.293 239 V C -0.399 175.694 176.094 -0.002 0.000 1.021 239 V CA -0.612 61.686 62.300 -0.003 0.000 0.848 239 V CB 1.693 33.514 31.823 -0.003 0.000 0.998 239 V HN 0.338 nan 8.190 nan 0.000 0.424 240 L N 6.360 127.582 121.223 -0.002 0.000 2.307 240 L HA 0.637 4.976 4.340 -0.003 0.000 0.282 240 L C -0.141 176.728 176.870 -0.001 0.000 1.051 240 L CA 0.011 54.850 54.840 -0.002 0.000 0.804 240 L CB 1.249 43.307 42.059 -0.002 0.000 1.197 240 L HN 0.443 nan 8.230 nan 0.000 0.431 241 L N 2.100 123.323 121.223 0.000 0.000 2.350 241 L HA 0.502 4.840 4.340 -0.003 0.000 0.260 241 L C -0.225 176.647 176.870 0.003 0.000 1.015 241 L CA -0.619 54.222 54.840 0.002 0.000 0.821 241 L CB 2.353 44.414 42.059 0.003 0.000 1.370 241 L HN 0.625 nan 8.230 nan 0.000 0.416 242 D N -1.905 118.498 120.400 0.005 0.000 2.500 242 D HA 0.055 4.693 4.640 -0.003 0.000 0.217 242 D C 0.338 176.643 176.300 0.009 0.000 1.159 242 D CA -0.059 53.944 54.000 0.005 0.000 0.828 242 D CB 0.474 41.276 40.800 0.004 0.000 1.039 242 D HN 0.362 nan 8.370 nan 0.000 0.512 243 S N -1.079 114.630 115.700 0.014 0.000 2.722 243 S HA 0.635 5.103 4.470 -0.003 0.000 0.292 243 S C 0.044 174.661 174.600 0.029 0.000 1.135 243 S CA -0.720 57.494 58.200 0.024 0.000 1.003 243 S CB 1.691 64.910 63.200 0.032 0.000 1.067 243 S HN 0.013 nan 8.310 nan 0.000 0.546 244 S N -0.236 115.490 115.700 0.043 0.000 2.585 244 S HA 0.497 4.965 4.470 -0.003 0.000 0.277 244 S C -0.229 174.419 174.600 0.080 0.000 1.241 244 S CA -0.843 57.387 58.200 0.050 0.000 1.041 244 S CB -0.103 63.123 63.200 0.044 0.000 0.987 244 S HN 0.638 nan 8.310 nan 0.000 0.512 245 L N 3.861 125.125 121.223 0.068 0.000 3.048 245 L HA 0.442 4.780 4.340 -0.003 0.000 0.234 245 L C 0.139 177.073 176.870 0.107 0.000 1.318 245 L CA 0.013 54.900 54.840 0.078 0.000 1.109 245 L CB -0.116 41.966 42.059 0.038 0.000 1.480 245 L HN 0.671 nan 8.230 nan 0.000 0.495 246 E N -1.049 119.244 120.200 0.156 0.000 2.431 246 E HA 0.365 4.713 4.350 -0.003 0.000 0.268 246 E C -1.669 175.083 176.600 0.255 0.000 0.953 246 E CA -0.880 55.615 56.400 0.159 0.000 0.810 246 E CB 2.488 32.236 29.700 0.082 0.000 1.369 246 E HN 0.002 nan 8.360 nan 0.000 0.440 247 Y N 0.466 120.794 120.300 0.047 0.000 2.457 247 Y HA 0.636 5.184 4.550 -0.003 0.000 0.333 247 Y C -0.817 175.020 175.900 -0.105 0.000 1.119 247 Y CA -0.173 57.891 58.100 -0.060 0.000 1.143 247 Y CB 1.100 39.541 38.460 -0.032 0.000 1.230 247 Y HN 0.506 nan 8.280 nan 0.000 0.469 248 K N 1.931 121.677 120.400 -1.091 0.000 2.583 248 K HA 0.762 5.080 4.320 -0.003 0.000 0.260 248 K C -0.210 175.812 176.600 -0.964 0.000 0.931 248 K CA -0.183 55.622 56.287 -0.804 0.000 0.849 248 K CB 0.390 32.666 32.500 -0.373 0.000 1.347 248 K HN 1.630 nan 8.250 nan 0.000 0.425 262 E N 0.931 121.158 120.200 0.045 0.000 1.924 262 E HA 0.348 4.696 4.350 -0.003 0.000 0.261 262 E C 1.127 177.779 176.600 0.086 0.000 1.088 262 E CA 0.700 57.142 56.400 0.070 0.000 0.909 262 E CB 0.096 29.841 29.700 0.075 0.000 1.112 262 E HN 0.834 nan 8.360 nan 0.000 0.425 263 D N 3.790 124.244 120.400 0.091 0.000 2.158 263 D HA -0.239 4.399 4.640 -0.003 0.000 0.197 263 D C 1.400 177.789 176.300 0.148 0.000 0.995 263 D CA 1.003 55.062 54.000 0.097 0.000 0.846 263 D CB -0.304 40.550 40.800 0.090 0.000 0.941 263 D HN 0.366 nan 8.370 nan 0.000 0.456 264 F N 2.010 121.964 119.950 0.007 0.000 2.026 264 F HA -0.177 4.348 4.527 -0.004 0.000 0.296 264 F C 3.105 178.905 175.800 -0.000 0.000 1.133 264 F CA 3.123 61.126 58.000 0.005 0.000 1.188 264 F CB -0.875 38.127 39.000 0.004 0.000 0.968 264 F HN 0.294 nan 8.300 nan 0.000 0.476 265 T N -0.705 113.836 114.554 -0.022 0.000 2.699 265 T HA -0.289 4.059 4.350 -0.003 0.000 0.268 265 T C 2.229 176.853 174.700 -0.127 0.000 1.036 265 T CA 2.662 64.676 62.100 -0.143 0.000 1.147 265 T CB -1.227 67.621 68.868 -0.033 0.000 0.862 265 T HN 0.411 nan 8.240 nan 0.000 0.446 266 R N 1.178 121.651 120.500 -0.045 0.000 2.091 266 R HA 0.201 4.539 4.340 -0.003 0.000 0.238 266 R C 2.641 178.907 176.300 -0.056 0.000 1.136 266 R CA 1.784 57.864 56.100 -0.033 0.000 0.959 266 R CB -1.545 28.759 30.300 0.008 0.000 0.856 266 R HN 0.742 nan 8.270 nan 0.000 0.437 267 I N 0.371 120.910 120.570 -0.051 0.000 2.394 267 I HA -0.167 4.001 4.170 -0.003 0.000 0.251 267 I C 2.352 178.368 176.117 -0.168 0.000 1.136 267 I CA 1.007 62.278 61.300 -0.049 0.000 1.425 267 I CB -0.118 37.908 38.000 0.044 0.000 1.079 267 I HN 0.230 nan 8.210 nan 0.000 0.425 268 L N -0.045 121.025 121.223 -0.255 0.000 2.093 268 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 268 L C 2.571 179.310 176.870 -0.218 0.000 1.085 268 L CA 1.360 56.024 54.840 -0.294 0.000 0.755 268 L CB -0.446 41.370 42.059 -0.406 0.000 0.904 268 L HN 0.280 nan 8.230 nan 0.000 0.435 269 Q N -0.593 119.107 119.800 -0.167 0.000 2.119 269 Q HA -0.208 4.130 4.340 -0.003 0.000 0.201 269 Q C 2.561 178.489 176.000 -0.121 0.000 0.972 269 Q CA 2.019 57.752 55.803 -0.117 0.000 0.847 269 Q CB -0.306 28.385 28.738 -0.078 0.000 0.903 269 Q HN 0.604 nan 8.270 nan 0.000 0.433 270 M N 0.720 120.233 119.600 -0.145 0.000 2.132 270 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 270 M C 1.912 177.998 176.300 -0.356 0.000 1.065 270 M CA 2.328 57.538 55.300 -0.150 0.000 1.122 270 M CB -1.157 31.400 32.600 -0.071 0.000 1.365 270 M HN 0.282 nan 8.290 nan 0.000 0.411 271 E N -0.518 119.288 120.200 -0.657 0.000 2.077 271 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 271 E C 2.184 178.580 176.600 -0.340 0.000 0.989 271 E CA 1.547 57.363 56.400 -0.973 0.000 0.800 271 E CB -0.130 29.123 29.700 -0.746 0.000 0.746 271 E HN 0.761 nan 8.360 nan 0.000 0.452 272 E N 0.436 120.518 120.200 -0.197 0.000 2.047 272 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 272 E C 2.085 178.726 176.600 0.069 0.000 0.987 272 E CA 1.715 58.082 56.400 -0.055 0.000 0.799 272 E CB -0.069 29.602 29.700 -0.049 0.000 0.752 272 E HN 0.438 nan 8.360 nan 0.000 0.449 273 E N 0.358 120.592 120.200 0.056 0.000 2.110 273 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 273 E C 1.834 178.539 176.600 0.176 0.000 0.988 273 E CA 1.393 57.879 56.400 0.143 0.000 0.804 273 E CB -1.124 28.635 29.700 0.099 0.000 0.745 273 E HN 0.443 nan 8.360 nan 0.000 0.458 274 Y N 1.138 121.448 120.300 0.018 0.000 2.036 274 Y HA -0.179 4.369 4.550 -0.003 0.000 0.273 274 Y C 2.344 178.288 175.900 0.073 0.000 1.135 274 Y CA 2.070 60.206 58.100 0.059 0.000 1.106 274 Y CB -0.343 38.181 38.460 0.107 0.000 0.976 274 Y HN 0.193 nan 8.280 nan 0.000 0.483 275 I N 0.380 121.008 120.570 0.097 0.000 2.194 275 I HA -0.359 3.809 4.170 -0.003 0.000 0.246 275 I C 2.440 178.605 176.117 0.081 0.000 1.093 275 I CA 2.290 63.596 61.300 0.010 0.000 1.355 275 I CB -1.716 36.274 38.000 -0.017 0.000 1.046 275 I HN 0.464 nan 8.210 nan 0.000 0.413 276 H N 1.700 120.838 119.070 0.113 0.000 2.270 276 H HA -0.183 4.371 4.556 -0.004 0.000 0.299 276 H C 2.225 177.597 175.328 0.073 0.000 1.077 276 H CA 3.130 59.326 56.048 0.247 0.000 1.294 276 H CB -0.401 29.497 29.762 0.228 0.000 1.371 276 H HN 0.348 nan 8.280 nan 0.000 0.491 277 Q N 0.472 120.149 119.800 -0.204 0.000 2.226 277 Q HA 0.025 4.363 4.340 -0.003 0.000 0.204 277 Q C 2.513 178.367 176.000 -0.243 0.000 0.975 277 Q CA 1.458 57.079 55.803 -0.303 0.000 0.866 277 Q CB -0.819 27.815 28.738 -0.173 0.000 0.915 277 Q HN 0.516 nan 8.270 nan 0.000 0.440 278 L N -0.229 120.840 121.223 -0.256 0.000 2.027 278 L HA -0.097 4.241 4.340 -0.003 0.000 0.206 278 L C 2.714 179.512 176.870 -0.120 0.000 1.074 278 L CA 1.763 56.460 54.840 -0.238 0.000 0.745 278 L CB -0.621 41.249 42.059 -0.315 0.000 0.898 278 L HN 0.621 nan 8.230 nan 0.000 0.433 279 C N -0.920 118.347 119.300 -0.055 0.000 2.446 279 C HA -0.109 4.349 4.460 -0.003 0.000 0.277 279 C C 2.650 177.620 174.990 -0.034 0.000 1.275 279 C CA 0.260 59.288 59.018 0.016 0.000 1.727 279 C CB -0.737 27.107 27.740 0.173 0.000 2.010 279 C HN 0.505 nan 8.230 nan 0.000 0.486 280 E N 1.100 121.231 120.200 -0.115 0.000 2.118 280 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 280 E C 1.623 178.160 176.600 -0.104 0.000 0.992 280 E CA 1.291 57.602 56.400 -0.148 0.000 0.804 280 E CB -0.523 29.002 29.700 -0.291 0.000 0.741 280 E HN 0.643 nan 8.360 nan 0.000 0.458 281 D N 0.292 120.628 120.400 -0.106 0.000 2.144 281 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 281 D C 2.168 178.437 176.300 -0.052 0.000 0.978 281 D CA 0.596 54.550 54.000 -0.077 0.000 0.833 281 D CB -0.112 40.639 40.800 -0.082 0.000 0.961 281 D HN 0.228 nan 8.370 nan 0.000 0.470 282 I N 0.718 121.262 120.570 -0.045 0.000 2.163 282 I HA -0.194 3.974 4.170 -0.003 0.000 0.240 282 I C 2.498 178.603 176.117 -0.020 0.000 1.081 282 I CA 0.639 61.924 61.300 -0.026 0.000 1.353 282 I CB -0.118 37.873 38.000 -0.014 0.000 1.054 282 I HN -0.090 nan 8.210 nan 0.000 0.407 283 I N 0.525 121.084 120.570 -0.020 0.000 2.264 283 I HA -0.317 3.851 4.170 -0.003 0.000 0.248 283 I C 2.574 178.678 176.117 -0.022 0.000 1.111 283 I CA 1.192 62.482 61.300 -0.016 0.000 1.382 283 I CB -0.419 37.570 38.000 -0.017 0.000 1.060 283 I HN 0.401 nan 8.210 nan 0.000 0.418 284 Q N 0.939 120.721 119.800 -0.031 0.000 2.576 284 Q HA -0.174 4.164 4.340 -0.003 0.000 0.218 284 Q C 1.270 177.258 176.000 -0.021 0.000 0.983 284 Q CA 1.154 56.940 55.803 -0.028 0.000 0.920 284 Q CB 0.100 28.817 28.738 -0.035 0.000 0.973 284 Q HN 0.463 nan 8.270 nan 0.000 0.528 285 L N 0.453 121.665 121.223 -0.018 0.000 3.014 285 L HA 0.201 4.540 4.340 -0.003 0.000 0.263 285 L C -0.127 176.737 176.870 -0.010 0.000 1.207 285 L CA 0.030 54.862 54.840 -0.013 0.000 1.017 285 L CB 0.429 42.481 42.059 -0.013 0.000 1.360 285 L HN -0.056 nan 8.230 nan 0.000 0.560 286 K N 0.900 121.294 120.400 -0.010 0.000 4.116 286 K HA -0.183 4.135 4.320 -0.003 0.000 0.277 286 K C -2.383 174.214 176.600 -0.005 0.000 0.835 286 K CA 0.045 56.327 56.287 -0.008 0.000 0.740 286 K CB -1.223 31.272 32.500 -0.007 0.000 1.714 286 K HN 0.233 nan 8.250 nan 0.000 0.433 287 P HA 0.225 nan 4.420 nan 0.000 0.285 287 P C -0.268 177.032 177.300 -0.000 0.000 1.280 287 P CA -0.494 62.605 63.100 -0.002 0.000 0.862 287 P CB 1.224 32.922 31.700 -0.002 0.000 1.153 288 D N -0.448 119.952 120.400 -0.000 0.000 2.338 288 D HA 0.089 4.727 4.640 -0.003 0.000 0.224 288 D C 0.357 176.658 176.300 0.002 0.000 0.967 288 D CA 1.093 55.094 54.000 0.001 0.000 0.896 288 D CB 0.512 41.311 40.800 -0.001 0.000 1.028 288 D HN 0.097 nan 8.370 nan 0.000 0.493 289 V N 1.175 121.089 119.914 0.000 0.000 2.735 289 V HA 0.422 4.540 4.120 -0.003 0.000 0.310 289 V C -0.266 175.830 176.094 0.002 0.000 1.061 289 V CA -0.798 61.503 62.300 0.001 0.000 0.913 289 V CB 2.964 34.786 31.823 -0.003 0.000 1.005 289 V HN -0.247 nan 8.190 nan 0.000 0.428 290 V N 5.329 125.246 119.914 0.005 0.000 2.482 290 V HA 0.536 4.654 4.120 -0.003 0.000 0.295 290 V C -0.529 175.568 176.094 0.004 0.000 1.026 290 V CA -0.244 62.059 62.300 0.005 0.000 0.856 290 V CB 1.642 33.471 31.823 0.010 0.000 1.001 290 V HN 0.681 nan 8.190 nan 0.000 0.424 291 I N 3.685 124.255 120.570 0.001 0.000 2.474 291 I HA 0.658 4.826 4.170 -0.003 0.000 0.294 291 I C -0.021 176.095 176.117 -0.000 0.000 1.005 291 I CA -0.289 61.010 61.300 -0.001 0.000 1.113 291 I CB 2.308 40.305 38.000 -0.005 0.000 1.289 291 I HN 0.593 nan 8.210 nan 0.000 0.436 292 T N 2.636 117.190 114.554 -0.000 0.000 2.896 292 T HA 0.297 4.645 4.350 -0.003 0.000 0.297 292 T C 0.480 175.179 174.700 -0.001 0.000 1.108 292 T CA -0.415 61.686 62.100 0.001 0.000 1.004 292 T CB 1.784 70.656 68.868 0.006 0.000 1.159 292 T HN 0.707 nan 8.240 nan 0.000 0.499 293 E N 0.858 121.058 120.200 -0.000 0.000 2.216 293 E HA 0.052 4.400 4.350 -0.003 0.000 0.192 293 E C 0.989 177.588 176.600 -0.002 0.000 0.988 293 E CA 0.496 56.894 56.400 -0.003 0.000 0.834 293 E CB 0.288 29.987 29.700 -0.002 0.000 0.772 293 E HN 0.298 nan 8.360 nan 0.000 0.479 294 K N 0.250 120.651 120.400 0.003 0.000 2.772 294 K HA 0.316 4.634 4.320 -0.003 0.000 0.312 294 K C 0.672 177.274 176.600 0.004 0.000 0.981 294 K CA -0.158 56.131 56.287 0.004 0.000 1.289 294 K CB -0.368 32.139 32.500 0.011 0.000 1.516 294 K HN 0.034 nan 8.250 nan 0.000 0.674 295 G N 0.044 108.849 108.800 0.008 0.000 2.552 295 G HA2 0.660 4.618 3.960 -0.003 0.000 0.324 295 G HA3 0.660 4.618 3.960 -0.003 0.000 0.324 295 G C -0.796 174.113 174.900 0.016 0.000 1.217 295 G CA -0.655 44.450 45.100 0.008 0.000 0.989 295 G HN 0.304 nan 8.290 nan 0.000 0.490 296 I N 1.238 121.815 120.570 0.011 0.000 2.468 296 I HA 0.214 4.382 4.170 -0.003 0.000 0.285 296 I C 0.556 176.675 176.117 0.004 0.000 1.039 296 I CA -0.701 60.608 61.300 0.014 0.000 1.074 296 I CB 2.091 40.099 38.000 0.013 0.000 1.228 296 I HN 0.601 nan 8.210 nan 0.000 0.436 297 S N 2.212 117.917 115.700 0.008 0.000 2.576 297 S HA 0.033 4.501 4.470 -0.003 0.000 0.272 297 S C 0.686 175.257 174.600 -0.048 0.000 1.352 297 S CA -0.172 58.021 58.200 -0.011 0.000 1.021 297 S CB 1.278 64.481 63.200 0.005 0.000 0.887 297 S HN 0.684 nan 8.310 nan 0.000 0.542 298 D N 0.041 120.396 120.400 -0.075 0.000 2.144 298 D HA -0.074 4.564 4.640 -0.003 0.000 0.199 298 D C 1.695 177.892 176.300 -0.172 0.000 0.984 298 D CA 0.974 54.895 54.000 -0.133 0.000 0.834 298 D CB -0.209 40.500 40.800 -0.152 0.000 0.955 298 D HN 0.488 nan 8.370 nan 0.000 0.465 299 L N 0.348 121.468 121.223 -0.171 0.000 2.017 299 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 299 L C 2.074 178.743 176.870 -0.334 0.000 1.073 299 L CA 1.974 56.649 54.840 -0.274 0.000 0.745 299 L CB -0.908 40.956 42.059 -0.325 0.000 0.894 299 L HN 0.036 nan 8.230 nan 0.000 0.432 300 A N -1.171 121.525 122.820 -0.207 0.000 1.883 300 A HA -0.306 4.012 4.320 -0.003 0.000 0.217 300 A C 2.303 179.899 177.584 0.018 0.000 1.186 300 A CA 1.915 53.890 52.037 -0.103 0.000 0.624 300 A CB -0.795 18.186 19.000 -0.032 0.000 0.822 300 A HN 0.644 nan 8.150 nan 0.000 0.444 301 Q N -1.013 118.802 119.800 0.024 0.000 2.062 301 Q HA -0.292 4.046 4.340 -0.003 0.000 0.209 301 Q C 2.000 178.130 176.000 0.216 0.000 0.996 301 Q CA 2.219 58.081 55.803 0.098 0.000 0.859 301 Q CB -0.320 28.460 28.738 0.070 0.000 0.920 301 Q HN 0.892 nan 8.270 nan 0.000 0.415 302 H N -1.633 117.493 119.070 0.094 0.000 2.352 302 H HA -0.183 4.372 4.556 -0.002 0.000 0.299 302 H C 1.912 177.393 175.328 0.255 0.000 1.097 302 H CA 1.172 57.308 56.048 0.147 0.000 1.311 302 H CB 0.156 30.006 29.762 0.146 0.000 1.377 302 H HN 0.349 nan 8.280 nan 0.000 0.504 303 Y N 0.698 121.088 120.300 0.150 0.000 2.145 303 Y HA -0.187 4.361 4.550 -0.002 0.000 0.286 303 Y C 2.574 178.503 175.900 0.050 0.000 1.145 303 Y CA 0.745 58.894 58.100 0.081 0.000 1.148 303 Y CB -0.797 37.712 38.460 0.082 0.000 0.981 303 Y HN 0.157 nan 8.280 nan 0.000 0.507 304 L N -0.763 120.594 121.223 0.223 0.000 2.046 304 L HA -0.257 4.081 4.340 -0.003 0.000 0.208 304 L C 2.578 179.495 176.870 0.079 0.000 1.077 304 L CA 1.627 56.538 54.840 0.118 0.000 0.747 304 L CB -0.607 41.507 42.059 0.091 0.000 0.896 304 L HN 0.223 nan 8.230 nan 0.000 0.432 305 M N 0.082 119.737 119.600 0.092 0.000 2.213 305 M HA -0.224 4.254 4.480 -0.003 0.000 0.263 305 M C 2.298 178.592 176.300 -0.010 0.000 1.062 305 M CA 1.587 56.904 55.300 0.027 0.000 1.105 305 M CB -0.139 32.476 32.600 0.025 0.000 1.385 305 M HN 0.078 nan 8.290 nan 0.000 0.417 306 R N 0.070 120.577 120.500 0.012 0.000 2.323 306 R HA 0.069 4.407 4.340 -0.003 0.000 0.198 306 R C 0.622 176.908 176.300 -0.024 0.000 0.988 306 R CA 0.895 56.980 56.100 -0.026 0.000 1.041 306 R CB -0.014 30.270 30.300 -0.026 0.000 0.926 306 R HN 0.454 nan 8.270 nan 0.000 0.476 307 A N 0.581 123.399 122.820 -0.003 0.000 2.589 307 A HA 0.135 4.453 4.320 -0.003 0.000 0.283 307 A C 0.180 177.761 177.584 -0.005 0.000 1.187 307 A CA -0.113 51.920 52.037 -0.007 0.000 0.957 307 A CB 0.005 19.006 19.000 0.002 0.000 1.175 307 A HN 0.518 nan 8.150 nan 0.000 0.532 308 N N -0.868 117.827 118.700 -0.009 0.000 2.740 308 N HA -0.148 4.590 4.740 -0.003 0.000 0.248 308 N C -0.963 174.548 175.510 0.002 0.000 1.062 308 N CA 0.979 54.024 53.050 -0.008 0.000 0.704 308 N CB -1.485 36.997 38.487 -0.009 0.000 0.968 308 N HN 0.237 nan 8.380 nan 0.000 0.547 309 V N 0.902 120.821 119.914 0.009 0.000 2.384 309 V HA 0.396 4.514 4.120 -0.003 0.000 0.287 309 V C 0.709 176.814 176.094 0.018 0.000 1.020 309 V CA -0.583 61.726 62.300 0.014 0.000 0.850 309 V CB 1.758 33.593 31.823 0.020 0.000 0.987 309 V HN 0.245 nan 8.190 nan 0.000 0.436 310 T N 4.711 119.274 114.554 0.014 0.000 2.869 310 T HA 0.601 4.949 4.350 -0.003 0.000 0.295 310 T C 0.154 174.865 174.700 0.017 0.000 0.987 310 T CA -0.006 62.103 62.100 0.015 0.000 1.109 310 T CB 1.135 70.009 68.868 0.009 0.000 0.932 310 T HN 0.927 nan 8.240 nan 0.000 0.518 311 A N 3.892 126.726 122.820 0.024 0.000 2.355 311 A HA 0.806 5.124 4.320 -0.003 0.000 0.317 311 A C -0.667 176.924 177.584 0.013 0.000 1.094 311 A CA -0.740 51.310 52.037 0.022 0.000 0.764 311 A CB 0.766 19.787 19.000 0.034 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.555 123.127 120.570 0.004 0.000 2.465 312 I HA 0.516 4.684 4.170 -0.003 0.000 0.291 312 I C 0.265 176.379 176.117 -0.005 0.000 1.014 312 I CA -0.666 60.631 61.300 -0.005 0.000 1.093 312 I CB 2.063 40.056 38.000 -0.012 0.000 1.267 312 I HN 0.947 nan 8.210 nan 0.000 0.431 313 R N 4.870 125.365 120.500 -0.008 0.000 2.902 313 R HA 0.656 4.994 4.340 -0.003 0.000 0.258 313 R C -0.359 175.934 176.300 -0.013 0.000 1.071 313 R CA -0.774 55.322 56.100 -0.007 0.000 1.024 313 R CB 0.992 31.290 30.300 -0.003 0.000 1.184 313 R HN 0.442 nan 8.270 nan 0.000 0.492 314 R N -0.524 119.970 120.500 -0.010 0.000 3.416 314 R HA -0.105 4.233 4.340 -0.003 0.000 0.263 314 R C -0.795 175.494 176.300 -0.018 0.000 1.053 314 R CA 0.524 56.616 56.100 -0.013 0.000 0.705 314 R CB -2.455 27.836 30.300 -0.016 0.000 1.124 314 R HN 0.496 nan 8.270 nan 0.000 0.444 315 V N 1.659 121.564 119.914 -0.016 0.000 2.583 315 V HA 0.164 4.282 4.120 -0.003 0.000 0.287 315 V C 1.544 177.629 176.094 -0.015 0.000 1.051 315 V CA -0.356 61.932 62.300 -0.019 0.000 1.010 315 V CB 1.228 33.041 31.823 -0.017 0.000 0.988 315 V HN 0.209 nan 8.190 nan 0.000 0.478 316 R N 3.676 124.166 120.500 -0.017 0.000 2.638 316 R HA 0.028 4.366 4.340 -0.003 0.000 0.268 316 R C 1.319 177.613 176.300 -0.009 0.000 1.006 316 R CA -0.088 56.005 56.100 -0.013 0.000 1.088 316 R CB 0.496 30.789 30.300 -0.013 0.000 0.950 316 R HN 0.660 nan 8.270 nan 0.000 0.419 317 K N 1.099 121.495 120.400 -0.007 0.000 2.063 317 K HA -0.192 4.126 4.320 -0.003 0.000 0.208 317 K C 2.054 178.652 176.600 -0.004 0.000 1.048 317 K CA 2.235 58.519 56.287 -0.005 0.000 0.928 317 K CB -0.327 32.171 32.500 -0.004 0.000 0.713 317 K HN 0.756 nan 8.250 nan 0.000 0.442 318 T N 0.384 114.936 114.554 -0.004 0.000 2.674 318 T HA -0.171 4.177 4.350 -0.003 0.000 0.265 318 T C 1.646 176.344 174.700 -0.004 0.000 1.039 318 T CA 1.474 63.572 62.100 -0.003 0.000 1.150 318 T CB -0.391 68.476 68.868 -0.002 0.000 0.864 318 T HN 0.037 nan 8.240 nan 0.000 0.427 319 D N 1.465 121.861 120.400 -0.006 0.000 2.123 319 D HA -0.099 4.539 4.640 -0.003 0.000 0.196 319 D C 2.209 178.505 176.300 -0.008 0.000 0.992 319 D CA 1.115 55.110 54.000 -0.009 0.000 0.833 319 D CB -0.678 40.113 40.800 -0.015 0.000 0.954 319 D HN 0.344 nan 8.370 nan 0.000 0.455 320 N N 0.940 119.636 118.700 -0.008 0.000 2.149 320 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 320 N C 1.297 176.804 175.510 -0.004 0.000 1.019 320 N CA 1.036 54.082 53.050 -0.006 0.000 0.857 320 N CB -0.249 38.235 38.487 -0.005 0.000 0.997 320 N HN 0.289 nan 8.380 nan 0.000 0.426 321 N N -0.355 118.343 118.700 -0.003 0.000 2.106 321 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 321 N C 1.632 177.141 175.510 -0.000 0.000 1.029 321 N CA 0.604 53.654 53.050 -0.001 0.000 0.848 321 N CB 0.020 38.507 38.487 -0.001 0.000 1.007 321 N HN 0.252 nan 8.380 nan 0.000 0.423 322 R N 0.923 121.422 120.500 -0.000 0.000 2.091 322 R HA -0.082 4.256 4.340 -0.003 0.000 0.238 322 R C 2.201 178.502 176.300 0.002 0.000 1.136 322 R CA 1.008 57.109 56.100 0.001 0.000 0.959 322 R CB -0.448 29.852 30.300 0.001 0.000 0.856 322 R HN 0.311 nan 8.270 nan 0.000 0.437 323 I N 0.665 121.234 120.570 -0.001 0.000 2.286 323 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 323 I C 2.675 178.792 176.117 0.001 0.000 1.115 323 I CA 1.134 62.434 61.300 -0.000 0.000 1.392 323 I CB -0.458 37.540 38.000 -0.004 0.000 1.065 323 I HN 0.177 nan 8.210 nan 0.000 0.418 324 A N 0.944 123.764 122.820 -0.000 0.000 1.883 324 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 324 A C 2.467 180.052 177.584 0.001 0.000 1.186 324 A CA 2.010 54.047 52.037 0.000 0.000 0.624 324 A CB -0.689 18.311 19.000 -0.000 0.000 0.822 324 A HN 0.375 nan 8.150 nan 0.000 0.444 325 R N -0.504 119.998 120.500 0.002 0.000 2.075 325 R HA -0.056 4.282 4.340 -0.003 0.000 0.232 325 R C 2.286 178.588 176.300 0.004 0.000 1.126 325 R CA 1.394 57.496 56.100 0.003 0.000 0.963 325 R CB -0.402 29.900 30.300 0.004 0.000 0.858 325 R HN 0.432 nan 8.270 nan 0.000 0.435 326 A N 0.552 123.376 122.820 0.006 0.000 1.902 326 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 326 A C 2.381 179.968 177.584 0.006 0.000 1.181 326 A CA 1.502 53.544 52.037 0.008 0.000 0.623 326 A CB -0.710 18.296 19.000 0.011 0.000 0.818 326 A HN 0.752 nan 8.150 nan 0.000 0.443 327 C N -3.243 116.060 119.300 0.004 0.000 2.906 327 C HA 0.576 5.034 4.460 -0.003 0.000 0.274 327 C C 1.716 176.706 174.990 0.001 0.000 1.257 327 C CA 0.170 59.189 59.018 0.002 0.000 1.695 327 C CB -0.538 27.202 27.740 -0.000 0.000 1.958 327 C HN 1.725 nan 8.230 nan 0.000 0.619 328 G N 1.036 109.837 108.800 0.001 0.000 2.147 328 G HA2 0.144 4.102 3.960 -0.003 0.000 0.244 328 G HA3 0.144 4.102 3.960 -0.003 0.000 0.244 328 G C 0.232 175.132 174.900 -0.000 0.000 1.005 328 G CA 0.416 45.517 45.100 0.001 0.000 0.713 328 G HN 1.458 nan 8.290 nan 0.000 0.515 329 A N -0.564 122.256 122.820 -0.001 0.000 2.271 329 A HA 0.852 5.170 4.320 -0.003 0.000 0.288 329 A C 0.651 178.235 177.584 -0.001 0.000 1.094 329 A CA 0.067 52.104 52.037 -0.001 0.000 0.828 329 A CB 0.668 19.667 19.000 -0.002 0.000 1.091 329 A HN 0.774 nan 8.150 nan 0.000 0.493 330 R N 1.351 121.850 120.500 -0.001 0.000 2.409 330 R HA 0.471 4.809 4.340 -0.003 0.000 0.313 330 R C -1.069 175.230 176.300 -0.001 0.000 0.953 330 R CA -0.540 55.559 56.100 -0.001 0.000 0.849 330 R CB 0.516 30.815 30.300 -0.001 0.000 1.171 330 R HN 0.725 nan 8.270 nan 0.000 0.458 331 I N 4.821 125.390 120.570 -0.001 0.000 2.741 331 I HA -0.037 4.131 4.170 -0.003 0.000 0.288 331 I C 0.080 176.197 176.117 -0.000 0.000 1.192 331 I CA 0.353 61.653 61.300 -0.001 0.000 1.426 331 I CB 0.522 38.522 38.000 -0.000 0.000 1.367 331 I HN 0.285 nan 8.210 nan 0.000 0.563 332 V N 5.622 125.535 119.914 -0.000 0.000 3.113 332 V HA 0.317 4.435 4.120 -0.003 0.000 0.316 332 V C 0.406 176.501 176.094 0.002 0.000 1.125 332 V CA -0.267 62.033 62.300 0.000 0.000 1.026 332 V CB 2.126 33.948 31.823 -0.002 0.000 1.080 332 V HN 0.869 nan 8.190 nan 0.000 0.444 333 S N 0.372 116.075 115.700 0.004 0.000 2.559 333 S HA 0.278 4.746 4.470 -0.003 0.000 0.212 333 S C 0.701 175.306 174.600 0.010 0.000 0.994 333 S CA 0.117 58.322 58.200 0.009 0.000 0.903 333 S CB 0.094 63.301 63.200 0.011 0.000 0.861 333 S HN 0.587 nan 8.310 nan 0.000 0.601 334 R N 1.617 122.122 120.500 0.008 0.000 2.254 334 R HA 0.270 4.608 4.340 -0.003 0.000 0.318 334 R C -2.138 174.155 176.300 -0.012 0.000 1.031 334 R CA -1.979 54.123 56.100 0.002 0.000 0.905 334 R CB 0.844 31.149 30.300 0.009 0.000 1.050 334 R HN 0.143 nan 8.270 nan 0.000 0.456 335 P HA -0.286 nan 4.420 nan 0.000 0.218 335 P C 0.531 177.813 177.300 -0.030 0.000 1.152 335 P CA 1.425 64.507 63.100 -0.030 0.000 0.857 335 P CB 0.141 31.814 31.700 -0.046 0.000 0.787 336 E N 0.586 120.766 120.200 -0.033 0.000 2.463 336 E HA -0.201 4.147 4.350 -0.003 0.000 0.201 336 E C 1.100 177.689 176.600 -0.017 0.000 1.045 336 E CA 0.778 57.160 56.400 -0.028 0.000 0.872 336 E CB -0.748 28.935 29.700 -0.028 0.000 0.797 336 E HN 0.493 nan 8.360 nan 0.000 0.538 337 E N 1.048 121.241 120.200 -0.013 0.000 2.465 337 E HA 0.149 4.497 4.350 -0.003 0.000 0.195 337 E C 0.155 176.750 176.600 -0.008 0.000 1.028 337 E CA -0.351 56.044 56.400 -0.008 0.000 0.899 337 E CB 0.078 29.776 29.700 -0.004 0.000 1.032 337 E HN 0.224 nan 8.360 nan 0.000 0.468 338 L N 1.731 122.948 121.223 -0.011 0.000 2.417 338 L HA 0.342 4.680 4.340 -0.003 0.000 0.268 338 L C 0.584 177.448 176.870 -0.010 0.000 1.158 338 L CA -0.148 54.685 54.840 -0.010 0.000 0.819 338 L CB 0.763 42.815 42.059 -0.012 0.000 1.112 338 L HN 0.029 nan 8.230 nan 0.000 0.458 339 R N 0.480 120.975 120.500 -0.008 0.000 2.867 339 R HA 0.177 4.515 4.340 -0.003 0.000 0.268 339 R C 0.329 176.626 176.300 -0.006 0.000 1.014 339 R CA -0.856 55.239 56.100 -0.007 0.000 0.946 339 R CB 1.602 31.899 30.300 -0.005 0.000 1.208 339 R HN 0.513 nan 8.270 nan 0.000 0.477 340 E N 1.354 121.550 120.200 -0.006 0.000 2.085 340 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 340 E C 0.890 177.487 176.600 -0.004 0.000 0.994 340 E CA 2.504 58.901 56.400 -0.005 0.000 0.801 340 E CB -0.108 29.589 29.700 -0.005 0.000 0.743 340 E HN 0.678 nan 8.360 nan 0.000 0.453 341 D N -0.571 119.827 120.400 -0.004 0.000 2.310 341 D HA -0.152 4.486 4.640 -0.003 0.000 0.212 341 D C 1.063 177.361 176.300 -0.003 0.000 0.965 341 D CA 0.991 54.989 54.000 -0.003 0.000 0.879 341 D CB -0.224 40.575 40.800 -0.002 0.000 0.921 341 D HN 0.178 nan 8.370 nan 0.000 0.510 342 D N 0.207 120.605 120.400 -0.003 0.000 2.183 342 D HA -0.033 4.605 4.640 -0.003 0.000 0.203 342 D C 0.329 176.627 176.300 -0.003 0.000 0.969 342 D CA 0.387 54.385 54.000 -0.003 0.000 0.842 342 D CB 0.123 40.921 40.800 -0.004 0.000 0.957 342 D HN 0.137 nan 8.370 nan 0.000 0.484 343 V N 1.434 121.346 119.914 -0.004 0.000 2.479 343 V HA 0.301 4.419 4.120 -0.003 0.000 0.281 343 V C 1.102 177.195 176.094 -0.003 0.000 1.031 343 V CA -0.367 61.931 62.300 -0.004 0.000 1.038 343 V CB 0.902 32.723 31.823 -0.005 0.000 0.981 343 V HN 0.015 nan 8.190 nan 0.000 0.478 344 G N 2.966 111.765 108.800 -0.003 0.000 2.390 344 G HA2 0.471 4.429 3.960 -0.003 0.000 0.270 344 G HA3 0.471 4.429 3.960 -0.003 0.000 0.270 344 G C 0.609 175.507 174.900 -0.003 0.000 1.211 344 G CA 0.342 45.440 45.100 -0.002 0.000 0.842 344 G HN 0.893 nan 8.290 nan 0.000 0.519 345 T N -1.151 113.401 114.554 -0.002 0.000 3.209 345 T HA 0.206 4.554 4.350 -0.003 0.000 0.295 345 T C 1.719 176.418 174.700 -0.002 0.000 0.977 345 T CA 0.684 62.782 62.100 -0.003 0.000 0.922 345 T CB 0.707 69.573 68.868 -0.002 0.000 1.152 345 T HN 0.564 nan 8.240 nan 0.000 0.527 346 G N 1.188 109.988 108.800 -0.001 0.000 2.650 346 G HA2 0.447 4.405 3.960 -0.003 0.000 0.214 346 G HA3 0.447 4.405 3.960 -0.003 0.000 0.214 346 G C 0.614 175.514 174.900 0.000 0.000 1.136 346 G CA 0.190 45.291 45.100 0.000 0.000 0.789 346 G HN 0.840 nan 8.290 nan 0.000 0.536 347 A N -0.152 122.667 122.820 -0.002 0.000 2.290 347 A HA 0.638 4.956 4.320 -0.003 0.000 0.310 347 A C 1.197 178.775 177.584 -0.010 0.000 1.202 347 A CA 0.136 52.171 52.037 -0.003 0.000 0.837 347 A CB 1.423 20.421 19.000 -0.003 0.000 1.139 347 A HN 0.312 nan 8.150 nan 0.000 0.509 348 G N 1.032 109.825 108.800 -0.012 0.000 3.126 348 G HA2 0.424 4.382 3.960 -0.003 0.000 0.224 348 G HA3 0.424 4.382 3.960 -0.003 0.000 0.224 348 G C -0.044 174.831 174.900 -0.042 0.000 1.142 348 G CA 0.173 45.263 45.100 -0.018 0.000 0.759 348 G HN 0.676 nan 8.290 nan 0.000 0.550 349 L N 1.088 122.276 121.223 -0.058 0.000 2.676 349 L HA 0.397 4.735 4.340 -0.003 0.000 0.262 349 L C -2.143 174.654 176.870 -0.122 0.000 0.932 349 L CA -0.586 54.178 54.840 -0.127 0.000 0.932 349 L CB 1.824 43.806 42.059 -0.127 0.000 1.355 349 L HN -0.092 nan 8.230 nan 0.000 0.421 350 L N 5.150 126.268 121.223 -0.175 0.000 2.295 350 L HA 0.533 4.872 4.340 -0.003 0.000 0.281 350 L C -0.662 176.107 176.870 -0.169 0.000 1.018 350 L CA 0.051 54.828 54.840 -0.105 0.000 0.841 350 L CB 1.445 43.464 42.059 -0.067 0.000 1.218 350 L HN 0.902 nan 8.230 nan 0.000 0.424 351 E N 5.566 125.734 120.200 -0.053 0.000 2.191 351 E HA 0.403 4.751 4.350 -0.003 0.000 0.263 351 E C -1.197 175.529 176.600 0.210 0.000 0.881 351 E CA -0.610 55.794 56.400 0.006 0.000 0.757 351 E CB 1.596 31.285 29.700 -0.019 0.000 1.147 351 E HN 0.665 nan 8.360 nan 0.000 0.414 352 I N 6.375 127.057 120.570 0.187 0.000 2.313 352 I HA 0.213 4.381 4.170 -0.003 0.000 0.286 352 I C -0.032 176.255 176.117 0.284 0.000 1.091 352 I CA -0.508 60.924 61.300 0.220 0.000 1.216 352 I CB 0.306 38.352 38.000 0.077 0.000 1.434 352 I HN 0.369 nan 8.210 nan 0.000 0.487 353 K N 5.397 126.049 120.400 0.420 0.000 2.185 353 K HA 0.565 4.883 4.320 -0.003 0.000 0.240 353 K C -0.679 176.237 176.600 0.526 0.000 0.983 353 K CA -1.120 55.408 56.287 0.402 0.000 0.873 353 K CB 2.115 34.776 32.500 0.268 0.000 1.118 353 K HN 0.186 nan 8.250 nan 0.000 0.441 354 K N 2.220 122.875 120.400 0.425 0.000 2.201 354 K HA 0.303 4.621 4.320 -0.003 0.000 0.278 354 K C -1.123 175.585 176.600 0.180 0.000 1.027 354 K CA -0.508 55.919 56.287 0.234 0.000 0.909 354 K CB 0.585 33.057 32.500 -0.046 0.000 1.062 354 K HN 0.620 nan 8.250 nan 0.000 0.465 355 I N 4.288 124.996 120.570 0.229 0.000 2.478 355 I HA 0.267 4.435 4.170 -0.003 0.000 0.287 355 I C 0.680 176.880 176.117 0.139 0.000 1.042 355 I CA -0.441 60.945 61.300 0.145 0.000 1.067 355 I CB 1.651 39.674 38.000 0.038 0.000 1.233 355 I HN 1.059 nan 8.210 nan 0.000 0.431 356 G N 5.733 114.569 108.800 0.058 0.000 2.574 356 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.286 356 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.286 356 G C 0.350 175.254 174.900 0.007 0.000 1.212 356 G CA 0.460 45.586 45.100 0.044 0.000 0.979 356 G HN 0.651 nan 8.290 nan 0.000 0.557 357 D N 1.627 122.033 120.400 0.009 0.000 2.350 357 D HA 0.136 4.774 4.640 -0.003 0.000 0.213 357 D C 0.799 177.038 176.300 -0.102 0.000 1.031 357 D CA 0.665 54.636 54.000 -0.048 0.000 0.861 357 D CB 0.406 41.191 40.800 -0.025 0.000 0.926 357 D HN 0.413 nan 8.370 nan 0.000 0.520 358 E N 0.077 120.252 120.200 -0.040 0.000 2.249 358 E HA 0.295 4.643 4.350 -0.003 0.000 0.263 358 E C -0.771 175.752 176.600 -0.128 0.000 0.950 358 E CA -0.687 55.639 56.400 -0.123 0.000 0.827 358 E CB 1.462 31.061 29.700 -0.169 0.000 1.220 358 E HN -0.040 nan 8.360 nan 0.000 0.411 359 Y N 0.081 120.311 120.300 -0.116 0.000 2.387 359 Y HA 0.402 4.950 4.550 -0.004 0.000 0.330 359 Y C -0.322 175.436 175.900 -0.237 0.000 1.133 359 Y CA -0.420 57.674 58.100 -0.010 0.000 1.152 359 Y CB 0.914 39.366 38.460 -0.013 0.000 1.215 359 Y HN 0.299 nan 8.280 nan 0.000 0.466 360 F N 0.127 120.216 119.950 0.233 0.000 2.569 360 F HA 0.437 4.963 4.527 -0.002 0.000 0.312 360 F C -0.151 175.648 175.800 -0.001 0.000 1.109 360 F CA -0.969 57.042 58.000 0.017 0.000 0.919 360 F CB 2.072 41.008 39.000 -0.106 0.000 1.211 360 F HN 0.201 nan 8.300 nan 0.000 0.446 361 T N 3.479 118.046 114.554 0.021 0.000 2.799 361 T HA 0.524 4.872 4.350 -0.003 0.000 0.286 361 T C -1.012 173.610 174.700 -0.130 0.000 0.973 361 T CA -0.231 61.884 62.100 0.024 0.000 1.035 361 T CB 0.208 69.073 68.868 -0.006 0.000 0.932 361 T HN 0.205 nan 8.240 nan 0.000 0.469 362 F N 2.900 122.894 119.950 0.074 0.000 2.427 362 F HA 0.539 5.065 4.527 -0.002 0.000 0.348 362 F C 0.148 175.948 175.800 0.001 0.000 1.125 362 F CA -0.952 57.074 58.000 0.044 0.000 0.989 362 F CB 1.057 40.079 39.000 0.038 0.000 1.165 362 F HN 0.346 nan 8.300 nan 0.000 0.442 363 I N 3.913 124.570 120.570 0.144 0.000 2.354 363 I HA 0.391 4.560 4.170 -0.003 0.000 0.286 363 I C -0.090 176.076 176.117 0.082 0.000 1.007 363 I CA -0.183 61.161 61.300 0.074 0.000 1.167 363 I CB 1.237 39.256 38.000 0.032 0.000 1.320 363 I HN 0.670 nan 8.210 nan 0.000 0.458 364 T N 0.331 114.921 114.554 0.061 0.000 2.742 364 T HA 0.480 4.828 4.350 -0.003 0.000 0.282 364 T C -0.507 174.203 174.700 0.017 0.000 1.025 364 T CA -0.752 61.377 62.100 0.049 0.000 1.020 364 T CB 1.734 70.636 68.868 0.056 0.000 1.317 364 T HN 0.496 nan 8.240 nan 0.000 0.538 365 D N -0.303 120.106 120.400 0.014 0.000 3.620 365 D HA -0.135 4.503 4.640 -0.003 0.000 0.237 365 D C -0.735 175.568 176.300 0.006 0.000 1.111 365 D CA -0.079 53.925 54.000 0.007 0.000 1.070 365 D CB -1.364 39.435 40.800 -0.001 0.000 0.891 365 D HN 0.884 nan 8.370 nan 0.000 0.412 366 c N 2.699 121.304 118.600 0.009 0.000 2.330 366 c HA 0.729 5.297 4.570 -0.003 0.000 0.344 366 c C 1.918 176.012 174.090 0.006 0.000 1.273 366 c CA -0.166 56.167 56.329 0.008 0.000 1.879 366 c CB 0.608 43.125 42.510 0.011 0.000 2.376 366 c HN 0.723 nan 8.230 nan 0.000 0.534 367 K N 0.990 121.392 120.400 0.004 0.000 2.442 367 K HA -0.127 4.191 4.320 -0.003 0.000 0.199 367 K C 0.425 177.028 176.600 0.004 0.000 1.044 367 K CA 1.931 58.221 56.287 0.004 0.000 0.941 367 K CB -0.154 32.347 32.500 0.003 0.000 0.759 367 K HN 0.855 nan 8.250 nan 0.000 0.472 368 D N -1.742 118.662 120.400 0.005 0.000 2.686 368 D HA 0.288 4.926 4.640 -0.003 0.000 0.249 368 D C -2.459 173.845 176.300 0.007 0.000 1.260 368 D CA -2.092 51.911 54.000 0.005 0.000 0.910 368 D CB 2.263 43.066 40.800 0.005 0.000 1.323 368 D HN -0.151 nan 8.370 nan 0.000 0.561 369 P HA -0.142 nan 4.420 nan 0.000 0.211 369 P C 1.392 178.697 177.300 0.009 0.000 1.179 369 P CA 2.416 65.521 63.100 0.008 0.000 0.910 369 P CB 0.272 31.976 31.700 0.007 0.000 0.785 370 K N -0.011 120.393 120.400 0.007 0.000 2.160 370 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 370 K C 2.184 178.789 176.600 0.008 0.000 1.047 370 K CA 2.029 58.320 56.287 0.007 0.000 0.930 370 K CB -2.038 30.465 32.500 0.006 0.000 0.720 370 K HN 0.226 nan 8.250 nan 0.000 0.450 371 A N -0.775 122.050 122.820 0.007 0.000 2.186 371 A HA 0.142 4.460 4.320 -0.003 0.000 0.219 371 A C 1.074 178.664 177.584 0.010 0.000 1.159 371 A CA 1.069 53.111 52.037 0.008 0.000 0.680 371 A CB -0.693 18.311 19.000 0.007 0.000 0.787 371 A HN 0.625 nan 8.150 nan 0.000 0.467 372 c N -2.319 116.288 118.600 0.012 0.000 2.626 372 c HA 0.638 5.206 4.570 -0.003 0.000 0.310 372 c C 0.537 174.637 174.090 0.017 0.000 1.191 372 c CA -0.617 55.722 56.329 0.016 0.000 1.517 372 c CB 1.326 43.848 42.510 0.020 0.000 2.102 372 c HN 0.458 nan 8.230 nan 0.000 0.479 373 T N 1.524 116.090 114.554 0.020 0.000 2.902 373 T HA 0.616 4.964 4.350 -0.003 0.000 0.280 373 T C -0.116 174.599 174.700 0.026 0.000 0.992 373 T CA -0.348 61.764 62.100 0.020 0.000 1.015 373 T CB 0.255 69.134 68.868 0.018 0.000 1.044 373 T HN 0.480 nan 8.240 nan 0.000 0.520 374 I N 2.221 122.805 120.570 0.023 0.000 2.575 374 I HA 0.519 4.687 4.170 -0.003 0.000 0.285 374 I C 0.792 176.930 176.117 0.035 0.000 1.085 374 I CA -0.282 61.033 61.300 0.026 0.000 1.403 374 I CB 0.537 38.548 38.000 0.019 0.000 1.409 374 I HN 0.576 nan 8.210 nan 0.000 0.557 375 L N 0.000 121.250 121.223 0.044 0.000 2.949 375 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 375 L CA 0.000 54.878 54.840 0.063 0.000 0.813 375 L CB 0.000 42.128 42.059 0.116 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502