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 1gml_1_B DATA FIRST_RESID 214 DATA SEQUENCE VLRGVMINKD VTHPRMRRYI KNPRIVLLDS SLEYKXXXXX XXXXXXXXED DATA SEQUENCE FTRILQMEEE YIHQLCEDII QLKPDVVITE KGISDLAQHY LMRANVTAIR DATA SEQUENCE RVRKTDNNRI ARACGARIVS RPEELREDDV GTGAGLLEIK KIGDEYFTFI DATA SEQUENCE TDcKDPKAcT ILLRG 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 0.000 176.096 176.094 0.004 0.000 1.182 214 V CA 0.000 62.301 62.300 0.001 0.000 1.235 214 V CB 0.000 31.826 31.823 0.005 0.000 1.184 215 L N 5.728 126.955 121.223 0.008 0.000 2.265 215 L HA 0.683 5.020 4.340 -0.005 0.000 0.289 215 L C 0.190 177.085 176.870 0.042 0.000 1.033 215 L CA 0.297 55.147 54.840 0.017 0.000 0.814 215 L CB 0.976 43.037 42.059 0.004 0.000 1.203 215 L HN 0.627 nan 8.230 nan 0.000 0.423 216 R N 3.261 123.786 120.500 0.042 0.000 2.532 216 R HA 0.877 5.214 4.340 -0.005 0.000 0.295 216 R C -0.114 176.224 176.300 0.064 0.000 0.968 216 R CA -0.100 56.028 56.100 0.046 0.000 0.916 216 R CB 1.801 32.119 30.300 0.030 0.000 1.124 216 R HN 0.896 nan 8.270 nan 0.000 0.463 217 G N 0.453 109.292 108.800 0.067 0.000 2.441 217 G HA2 0.148 4.105 3.960 -0.005 0.000 0.222 217 G HA3 0.148 4.105 3.960 -0.005 0.000 0.222 217 G C -1.806 173.131 174.900 0.061 0.000 1.254 217 G CA -0.646 44.497 45.100 0.072 0.000 0.959 217 G HN 0.418 nan 8.290 nan 0.000 0.474 218 V N 1.010 120.960 119.914 0.060 0.000 2.709 218 V HA 0.791 4.908 4.120 -0.005 0.000 0.308 218 V C -0.315 175.757 176.094 -0.037 0.000 1.062 218 V CA -0.450 61.860 62.300 0.016 0.000 0.901 218 V CB 1.842 33.668 31.823 0.006 0.000 1.003 218 V HN 0.930 nan 8.190 nan 0.000 0.425 219 M N 6.943 126.475 119.600 -0.114 0.000 2.197 219 M HA 0.714 5.192 4.480 -0.005 0.000 0.301 219 M C -1.584 174.624 176.300 -0.153 0.000 0.987 219 M CA -0.547 54.550 55.300 -0.339 0.000 0.921 219 M CB 1.460 33.758 32.600 -0.504 0.000 1.569 219 M HN 0.785 nan 8.290 nan 0.000 0.431 220 I N 1.278 121.777 120.570 -0.119 0.000 2.608 220 I HA 0.475 4.642 4.170 -0.005 0.000 0.295 220 I C -0.799 175.291 176.117 -0.046 0.000 1.049 220 I CA -0.766 60.512 61.300 -0.036 0.000 1.063 220 I CB 2.121 40.094 38.000 -0.044 0.000 1.248 220 I HN 0.804 nan 8.210 nan 0.000 0.424 221 N N 5.136 123.783 118.700 -0.089 0.000 2.671 221 N HA 0.137 4.874 4.740 -0.005 0.000 0.274 221 N C -1.066 174.291 175.510 -0.257 0.000 1.188 221 N CA -0.112 52.715 53.050 -0.371 0.000 1.065 221 N CB 0.258 38.569 38.487 -0.295 0.000 1.415 221 N HN 0.400 nan 8.380 nan 0.000 0.511 222 K N 1.310 121.585 120.400 -0.208 0.000 2.551 222 K HA 0.256 4.573 4.320 -0.005 0.000 0.269 222 K C -1.259 175.304 176.600 -0.061 0.000 0.949 222 K CA -0.675 55.547 56.287 -0.108 0.000 0.849 222 K CB 1.939 34.399 32.500 -0.066 0.000 1.411 222 K HN 0.342 nan 8.250 nan 0.000 0.432 223 D N -0.087 120.278 120.400 -0.057 0.000 2.525 223 D HA 0.491 5.128 4.640 -0.005 0.000 0.249 223 D C -0.551 175.697 176.300 -0.086 0.000 1.072 223 D CA -0.554 53.385 54.000 -0.101 0.000 1.067 223 D CB 1.532 42.201 40.800 -0.219 0.000 1.282 223 D HN 0.215 nan 8.370 nan 0.000 0.587 224 V N -1.087 118.764 119.914 -0.104 0.000 3.083 224 V HA 0.365 4.482 4.120 -0.005 0.000 0.306 224 V C 1.586 177.653 176.094 -0.044 0.000 1.077 224 V CA 0.313 62.583 62.300 -0.051 0.000 1.073 224 V CB 0.501 32.306 31.823 -0.030 0.000 1.081 224 V HN 0.781 nan 8.190 nan 0.000 0.474 225 T N -2.209 112.344 114.554 -0.002 0.000 2.951 225 T HA -0.067 4.280 4.350 -0.005 0.000 0.268 225 T C 0.724 175.451 174.700 0.044 0.000 1.073 225 T CA 1.364 63.472 62.100 0.014 0.000 1.134 225 T CB -0.427 68.462 68.868 0.034 0.000 0.884 225 T HN 0.958 nan 8.240 nan 0.000 0.479 226 H N 1.571 120.618 119.070 -0.038 0.000 2.689 226 H HA 0.315 4.867 4.556 -0.007 0.000 0.346 226 H C -2.237 173.063 175.328 -0.047 0.000 1.037 226 H CA -2.192 53.837 56.048 -0.032 0.000 1.234 226 H CB 2.637 32.392 29.762 -0.012 0.000 1.572 226 H HN -0.131 nan 8.280 nan 0.000 0.524 227 P HA -0.162 nan 4.420 nan 0.000 0.219 227 P C 0.803 178.164 177.300 0.101 0.000 1.144 227 P CA 0.892 63.947 63.100 -0.074 0.000 0.806 227 P CB 0.438 32.035 31.700 -0.173 0.000 0.771 228 R N -1.150 119.580 120.500 0.384 0.000 2.388 228 R HA 0.340 4.677 4.340 -0.005 0.000 0.247 228 R C 1.115 177.477 176.300 0.104 0.000 0.931 228 R CA -0.357 55.872 56.100 0.215 0.000 1.082 228 R CB -0.708 29.718 30.300 0.210 0.000 1.135 228 R HN 0.376 nan 8.270 nan 0.000 0.525 229 M N 0.496 120.160 119.600 0.106 0.000 2.247 229 M HA 0.233 4.710 4.480 -0.005 0.000 0.326 229 M C 0.647 176.971 176.300 0.041 0.000 1.134 229 M CA -0.069 55.255 55.300 0.040 0.000 1.136 229 M CB 0.827 33.450 32.600 0.037 0.000 1.454 229 M HN -0.269 nan 8.290 nan 0.000 0.467 230 R N 1.204 121.723 120.500 0.032 0.000 2.522 230 R HA 0.051 4.388 4.340 -0.005 0.000 0.284 230 R C 0.293 176.629 176.300 0.060 0.000 1.032 230 R CA 0.460 56.590 56.100 0.051 0.000 1.049 230 R CB 0.405 30.731 30.300 0.044 0.000 0.956 230 R HN 0.632 nan 8.270 nan 0.000 0.422 231 R N 2.028 122.583 120.500 0.092 0.000 2.472 231 R HA 0.066 4.403 4.340 -0.005 0.000 0.279 231 R C -0.551 175.860 176.300 0.185 0.000 0.953 231 R CA -0.016 56.148 56.100 0.107 0.000 1.088 231 R CB 0.605 30.959 30.300 0.091 0.000 1.197 231 R HN 0.495 nan 8.270 nan 0.000 0.536 232 Y N 0.877 121.200 120.300 0.037 0.000 2.315 232 Y HA 0.444 4.999 4.550 0.008 0.000 0.324 232 Y C -1.472 174.446 175.900 0.029 0.000 1.062 232 Y CA -0.968 57.156 58.100 0.039 0.000 1.159 232 Y CB 1.019 39.499 38.460 0.035 0.000 1.145 232 Y HN -0.125 nan 8.280 nan 0.000 0.442 233 I N 6.623 127.003 120.570 -0.316 0.000 2.468 233 I HA 0.351 4.518 4.170 -0.005 0.000 0.285 233 I C -0.887 175.061 176.117 -0.282 0.000 1.039 233 I CA -0.963 60.210 61.300 -0.211 0.000 1.074 233 I CB 1.965 39.914 38.000 -0.086 0.000 1.228 233 I HN 0.454 nan 8.210 nan 0.000 0.436 234 K N 5.520 125.790 120.400 -0.217 0.000 2.322 234 K HA 0.251 4.568 4.320 -0.005 0.000 0.283 234 K C 0.018 176.569 176.600 -0.083 0.000 1.042 234 K CA -0.369 55.826 56.287 -0.153 0.000 0.958 234 K CB 0.335 32.794 32.500 -0.069 0.000 0.984 234 K HN 0.525 nan 8.250 nan 0.000 0.473 235 N N 1.878 120.536 118.700 -0.070 0.000 2.705 235 N HA -0.123 4.614 4.740 -0.005 0.000 0.255 235 N C -2.476 173.011 175.510 -0.039 0.000 1.008 235 N CA 0.427 53.451 53.050 -0.043 0.000 0.742 235 N CB -1.218 37.253 38.487 -0.027 0.000 0.906 235 N HN 0.535 nan 8.380 nan 0.000 0.541 236 P HA 0.075 nan 4.420 nan 0.000 0.271 236 P C -0.128 177.157 177.300 -0.024 0.000 1.216 236 P CA 0.209 63.287 63.100 -0.036 0.000 0.776 236 P CB 0.777 32.452 31.700 -0.041 0.000 0.881 237 R N 2.933 123.421 120.500 -0.021 0.000 2.202 237 R HA 0.487 4.824 4.340 -0.005 0.000 0.334 237 R C 0.043 176.334 176.300 -0.016 0.000 1.036 237 R CA -0.523 55.566 56.100 -0.017 0.000 0.878 237 R CB 0.373 30.663 30.300 -0.017 0.000 1.067 237 R HN 0.515 nan 8.270 nan 0.000 0.457 238 I N 3.038 123.600 120.570 -0.013 0.000 2.441 238 I HA 0.337 4.504 4.170 -0.005 0.000 0.295 238 I C -0.353 175.758 176.117 -0.010 0.000 0.994 238 I CA -1.067 60.226 61.300 -0.011 0.000 1.144 238 I CB 2.059 40.054 38.000 -0.009 0.000 1.314 238 I HN 0.192 nan 8.210 nan 0.000 0.445 239 V N 7.153 127.061 119.914 -0.010 0.000 2.487 239 V HA 0.478 4.596 4.120 -0.005 0.000 0.298 239 V C -0.226 175.864 176.094 -0.007 0.000 1.028 239 V CA -0.513 61.781 62.300 -0.010 0.000 0.860 239 V CB 2.063 33.878 31.823 -0.013 0.000 0.991 239 V HN 0.461 nan 8.190 nan 0.000 0.427 240 L N 6.311 127.530 121.223 -0.006 0.000 2.341 240 L HA 0.698 5.035 4.340 -0.005 0.000 0.278 240 L C -0.830 176.039 176.870 -0.002 0.000 1.005 240 L CA -0.457 54.381 54.840 -0.003 0.000 0.818 240 L CB 1.807 43.864 42.059 -0.002 0.000 1.259 240 L HN 0.406 nan 8.230 nan 0.000 0.418 241 L N 1.752 122.976 121.223 0.000 0.000 2.350 241 L HA 0.495 4.832 4.340 -0.005 0.000 0.260 241 L C -0.670 176.203 176.870 0.006 0.000 1.015 241 L CA -0.664 54.178 54.840 0.003 0.000 0.821 241 L CB 2.290 44.352 42.059 0.004 0.000 1.370 241 L HN 0.587 nan 8.230 nan 0.000 0.416 242 D N -1.672 118.733 120.400 0.009 0.000 2.563 242 D HA 0.095 4.732 4.640 -0.005 0.000 0.237 242 D C -0.011 176.298 176.300 0.015 0.000 1.282 242 D CA -0.156 53.850 54.000 0.010 0.000 0.816 242 D CB 0.447 41.252 40.800 0.007 0.000 1.066 242 D HN 0.381 nan 8.370 nan 0.000 0.501 243 S N -1.150 114.562 115.700 0.020 0.000 2.621 243 S HA 0.614 5.082 4.470 -0.005 0.000 0.302 243 S C -0.016 174.608 174.600 0.039 0.000 1.093 243 S CA -0.826 57.392 58.200 0.031 0.000 1.017 243 S CB 1.755 64.977 63.200 0.036 0.000 1.077 243 S HN 0.052 nan 8.310 nan 0.000 0.517 244 S N 0.547 116.281 115.700 0.055 0.000 2.549 244 S HA 0.320 4.787 4.470 -0.005 0.000 0.279 244 S C 0.088 174.744 174.600 0.093 0.000 1.321 244 S CA -0.763 57.479 58.200 0.069 0.000 1.054 244 S CB -0.554 62.691 63.200 0.075 0.000 0.899 244 S HN 0.653 nan 8.310 nan 0.000 0.497 245 L N 4.060 125.331 121.223 0.080 0.000 3.094 245 L HA 0.432 4.769 4.340 -0.005 0.000 0.254 245 L C 0.479 177.420 176.870 0.118 0.000 1.298 245 L CA -0.036 54.853 54.840 0.082 0.000 1.050 245 L CB -0.206 41.880 42.059 0.045 0.000 1.420 245 L HN 0.683 nan 8.230 nan 0.000 0.548 246 E N -0.572 119.726 120.200 0.163 0.000 2.339 246 E HA 0.365 4.712 4.350 -0.005 0.000 0.262 246 E C -1.696 175.086 176.600 0.303 0.000 0.934 246 E CA -0.869 55.639 56.400 0.181 0.000 0.802 246 E CB 2.839 32.602 29.700 0.105 0.000 1.275 246 E HN -0.028 nan 8.360 nan 0.000 0.427 247 Y N 1.169 121.534 120.300 0.108 0.000 2.341 247 Y HA 0.415 4.962 4.550 -0.005 0.000 0.338 247 Y C -0.862 175.012 175.900 -0.044 0.000 0.965 247 Y CA -0.235 57.887 58.100 0.038 0.000 1.108 247 Y CB 0.746 39.249 38.460 0.071 0.000 1.180 247 Y HN 0.343 nan 8.280 nan 0.000 0.458 263 D N 1.157 121.599 120.400 0.070 0.000 2.433 263 D HA 0.043 4.680 4.640 -0.005 0.000 0.274 263 D C 0.759 177.130 176.300 0.118 0.000 1.344 263 D CA 0.202 54.255 54.000 0.088 0.000 0.989 263 D CB -0.484 40.348 40.800 0.053 0.000 1.116 263 D HN 0.323 nan 8.370 nan 0.000 0.533 264 F N 2.760 122.715 119.950 0.008 0.000 2.106 264 F HA -0.358 4.166 4.527 -0.005 0.000 0.299 264 F C 2.046 177.849 175.800 0.005 0.000 1.082 264 F CA 1.972 59.977 58.000 0.008 0.000 1.244 264 F CB -0.468 38.535 39.000 0.005 0.000 0.997 264 F HN 0.346 nan 8.300 nan 0.000 0.486 265 T N -0.366 114.194 114.554 0.009 0.000 2.857 265 T HA -0.158 4.189 4.350 -0.005 0.000 0.266 265 T C 1.891 176.523 174.700 -0.112 0.000 1.048 265 T CA 1.357 63.402 62.100 -0.092 0.000 1.139 265 T CB -0.274 68.605 68.868 0.017 0.000 0.874 265 T HN 0.126 nan 8.240 nan 0.000 0.455 266 R N 1.269 121.737 120.500 -0.052 0.000 2.081 266 R HA 0.002 4.339 4.340 -0.005 0.000 0.235 266 R C 2.195 178.451 176.300 -0.073 0.000 1.131 266 R CA 1.205 57.278 56.100 -0.044 0.000 0.960 266 R CB -0.826 29.470 30.300 -0.008 0.000 0.856 266 R HN 0.275 nan 8.270 nan 0.000 0.436 267 I N 0.761 121.281 120.570 -0.084 0.000 2.118 267 I HA -0.307 3.860 4.170 -0.005 0.000 0.241 267 I C 2.271 178.286 176.117 -0.170 0.000 1.070 267 I CA 1.501 62.751 61.300 -0.082 0.000 1.327 267 I CB -1.194 36.763 38.000 -0.071 0.000 1.034 267 I HN 0.240 nan 8.210 nan 0.000 0.405 268 L N 0.112 121.161 121.223 -0.291 0.000 2.043 268 L HA -0.268 4.069 4.340 -0.005 0.000 0.212 268 L C 2.760 179.505 176.870 -0.208 0.000 1.075 268 L CA 1.515 56.176 54.840 -0.298 0.000 0.752 268 L CB -0.614 41.215 42.059 -0.384 0.000 0.891 268 L HN 0.374 nan 8.230 nan 0.000 0.432 269 Q N -0.816 118.887 119.800 -0.161 0.000 2.119 269 Q HA -0.183 4.154 4.340 -0.005 0.000 0.201 269 Q C 2.309 178.236 176.000 -0.121 0.000 0.972 269 Q CA 1.367 57.101 55.803 -0.115 0.000 0.847 269 Q CB -0.091 28.600 28.738 -0.078 0.000 0.903 269 Q HN 0.553 nan 8.270 nan 0.000 0.433 270 M N 0.246 119.764 119.600 -0.138 0.000 2.156 270 M HA -0.163 4.314 4.480 -0.005 0.000 0.264 270 M C 2.235 178.293 176.300 -0.403 0.000 1.067 270 M CA 1.289 56.498 55.300 -0.151 0.000 1.131 270 M CB -0.289 32.283 32.600 -0.047 0.000 1.368 270 M HN 0.233 nan 8.290 nan 0.000 0.416 271 E N 0.710 120.519 120.200 -0.652 0.000 2.058 271 E HA -0.263 4.084 4.350 -0.005 0.000 0.194 271 E C 1.992 178.359 176.600 -0.388 0.000 0.997 271 E CA 1.293 57.077 56.400 -1.026 0.000 0.801 271 E CB -0.042 29.314 29.700 -0.573 0.000 0.746 271 E HN 0.337 nan 8.360 nan 0.000 0.450 272 E N 0.829 120.906 120.200 -0.205 0.000 2.051 272 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 272 E C 1.889 178.516 176.600 0.045 0.000 0.991 272 E CA 1.382 57.759 56.400 -0.039 0.000 0.799 272 E CB -0.049 29.631 29.700 -0.033 0.000 0.748 272 E HN 0.411 nan 8.360 nan 0.000 0.449 273 E N -0.696 119.502 120.200 -0.002 0.000 2.110 273 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 273 E C 2.040 178.708 176.600 0.112 0.000 0.988 273 E CA 1.107 57.539 56.400 0.054 0.000 0.804 273 E CB -0.322 29.395 29.700 0.028 0.000 0.745 273 E HN 0.294 nan 8.360 nan 0.000 0.458 274 Y N 1.559 121.834 120.300 -0.042 0.000 2.089 274 Y HA -0.223 4.324 4.550 -0.005 0.000 0.282 274 Y C 2.091 178.031 175.900 0.067 0.000 1.139 274 Y CA 1.335 59.445 58.100 0.015 0.000 1.123 274 Y CB -0.151 38.311 38.460 0.003 0.000 0.980 274 Y HN -0.053 nan 8.280 nan 0.000 0.493 275 I N 0.172 120.751 120.570 0.015 0.000 2.286 275 I HA -0.332 3.835 4.170 -0.005 0.000 0.248 275 I C 2.580 178.762 176.117 0.107 0.000 1.115 275 I CA 1.927 63.236 61.300 0.015 0.000 1.392 275 I CB -1.606 36.455 38.000 0.102 0.000 1.065 275 I HN 0.484 nan 8.210 nan 0.000 0.418 276 H N 0.873 120.007 119.070 0.107 0.000 2.321 276 H HA -0.236 4.317 4.556 -0.005 0.000 0.300 276 H C 2.234 177.522 175.328 -0.067 0.000 1.087 276 H CA 2.196 58.274 56.048 0.050 0.000 1.319 276 H CB 0.317 30.077 29.762 -0.005 0.000 1.379 276 H HN 0.210 nan 8.280 nan 0.000 0.501 277 Q N 1.016 120.763 119.800 -0.088 0.000 2.050 277 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 277 Q C 2.799 178.676 176.000 -0.205 0.000 0.980 277 Q CA 1.322 57.028 55.803 -0.161 0.000 0.840 277 Q CB -0.617 28.076 28.738 -0.075 0.000 0.898 277 Q HN 0.524 nan 8.270 nan 0.000 0.424 278 L N -0.725 120.350 121.223 -0.247 0.000 1.990 278 L HA -0.315 4.022 4.340 -0.005 0.000 0.213 278 L C 2.415 179.198 176.870 -0.144 0.000 1.072 278 L CA 1.717 56.420 54.840 -0.227 0.000 0.755 278 L CB -0.481 41.395 42.059 -0.303 0.000 0.889 278 L HN 0.394 nan 8.230 nan 0.000 0.432 279 C N -0.870 118.362 119.300 -0.114 0.000 2.422 279 C HA -0.151 4.306 4.460 -0.005 0.000 0.279 279 C C 2.605 177.505 174.990 -0.151 0.000 1.305 279 C CA 0.633 59.603 59.018 -0.081 0.000 1.757 279 C CB -0.708 27.047 27.740 0.025 0.000 1.962 279 C HN 0.508 nan 8.230 nan 0.000 0.499 280 E N 1.397 121.445 120.200 -0.253 0.000 2.072 280 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 280 E C 1.646 178.151 176.600 -0.159 0.000 0.985 280 E CA 1.344 57.586 56.400 -0.263 0.000 0.801 280 E CB -0.218 29.258 29.700 -0.374 0.000 0.750 280 E HN 0.505 nan 8.360 nan 0.000 0.452 281 D N -0.112 120.206 120.400 -0.137 0.000 2.123 281 D HA -0.168 4.469 4.640 -0.005 0.000 0.196 281 D C 1.996 178.251 176.300 -0.075 0.000 0.992 281 D CA 1.092 55.037 54.000 -0.093 0.000 0.833 281 D CB -0.151 40.600 40.800 -0.081 0.000 0.954 281 D HN 0.309 nan 8.370 nan 0.000 0.455 282 I N 0.533 121.058 120.570 -0.075 0.000 2.233 282 I HA -0.180 3.987 4.170 -0.005 0.000 0.243 282 I C 2.404 178.487 176.117 -0.056 0.000 1.093 282 I CA 0.585 61.852 61.300 -0.055 0.000 1.380 282 I CB -0.105 37.867 38.000 -0.046 0.000 1.067 282 I HN -0.094 nan 8.210 nan 0.000 0.413 283 I N 0.975 121.502 120.570 -0.070 0.000 2.335 283 I HA -0.349 3.818 4.170 -0.005 0.000 0.251 283 I C 3.177 179.257 176.117 -0.062 0.000 1.129 283 I CA 1.627 62.886 61.300 -0.068 0.000 1.402 283 I CB -0.802 37.144 38.000 -0.089 0.000 1.069 283 I HN 0.370 nan 8.210 nan 0.000 0.424 284 Q N 0.330 120.090 119.800 -0.067 0.000 2.181 284 Q HA -0.166 4.171 4.340 -0.005 0.000 0.205 284 Q C 1.971 177.946 176.000 -0.042 0.000 0.980 284 Q CA 1.429 57.199 55.803 -0.055 0.000 0.862 284 Q CB -0.807 27.897 28.738 -0.056 0.000 0.905 284 Q HN 0.431 nan 8.270 nan 0.000 0.429 285 L N 0.051 121.251 121.223 -0.038 0.000 2.599 285 L HA 0.126 4.463 4.340 -0.005 0.000 0.230 285 L C 0.278 177.131 176.870 -0.028 0.000 1.141 285 L CA 0.874 55.696 54.840 -0.030 0.000 0.877 285 L CB -0.917 41.126 42.059 -0.027 0.000 1.009 285 L HN 0.572 nan 8.230 nan 0.000 0.447 286 K N 0.140 120.521 120.400 -0.031 0.000 3.451 286 K HA -0.153 4.164 4.320 -0.005 0.000 0.273 286 K C -2.208 174.378 176.600 -0.024 0.000 0.944 286 K CA -0.078 56.192 56.287 -0.028 0.000 0.734 286 K CB -1.146 31.339 32.500 -0.024 0.000 1.437 286 K HN 0.317 nan 8.250 nan 0.000 0.454 287 P HA 0.115 nan 4.420 nan 0.000 0.279 287 P C -0.250 177.038 177.300 -0.020 0.000 1.252 287 P CA -0.235 62.853 63.100 -0.021 0.000 0.811 287 P CB 0.953 32.641 31.700 -0.021 0.000 1.035 288 D N -0.213 120.177 120.400 -0.018 0.000 2.324 288 D HA 0.100 4.737 4.640 -0.005 0.000 0.212 288 D C 0.254 176.545 176.300 -0.014 0.000 0.984 288 D CA 0.955 54.945 54.000 -0.016 0.000 0.885 288 D CB 0.664 41.453 40.800 -0.018 0.000 0.996 288 D HN 0.126 nan 8.370 nan 0.000 0.505 289 V N 1.110 121.016 119.914 -0.013 0.000 2.841 289 V HA 0.405 4.522 4.120 -0.005 0.000 0.310 289 V C -0.353 175.736 176.094 -0.009 0.000 1.090 289 V CA -0.884 61.411 62.300 -0.009 0.000 0.930 289 V CB 2.940 34.758 31.823 -0.008 0.000 1.014 289 V HN -0.288 nan 8.190 nan 0.000 0.425 290 V N 5.211 125.121 119.914 -0.007 0.000 2.483 290 V HA 0.591 4.708 4.120 -0.005 0.000 0.297 290 V C -0.571 175.521 176.094 -0.003 0.000 1.027 290 V CA -0.288 62.008 62.300 -0.006 0.000 0.855 290 V CB 1.762 33.581 31.823 -0.006 0.000 0.995 290 V HN 0.722 nan 8.190 nan 0.000 0.424 291 I N 3.588 124.156 120.570 -0.003 0.000 2.498 291 I HA 0.634 4.802 4.170 -0.005 0.000 0.290 291 I C -0.222 175.895 176.117 0.000 0.000 1.032 291 I CA -0.311 60.989 61.300 -0.002 0.000 1.073 291 I CB 2.425 40.423 38.000 -0.003 0.000 1.251 291 I HN 0.616 nan 8.210 nan 0.000 0.426 292 T N 2.499 117.055 114.554 0.002 0.000 2.906 292 T HA 0.316 4.663 4.350 -0.005 0.000 0.295 292 T C 0.472 175.174 174.700 0.004 0.000 1.075 292 T CA -0.393 61.710 62.100 0.005 0.000 1.005 292 T CB 1.819 70.693 68.868 0.010 0.000 1.136 292 T HN 0.707 nan 8.240 nan 0.000 0.498 293 E N 0.745 120.948 120.200 0.005 0.000 2.358 293 E HA 0.056 4.403 4.350 -0.005 0.000 0.195 293 E C 0.728 177.332 176.600 0.006 0.000 1.010 293 E CA 0.476 56.878 56.400 0.004 0.000 0.856 293 E CB 0.298 30.000 29.700 0.004 0.000 0.795 293 E HN 0.276 nan 8.360 nan 0.000 0.504 294 K N -0.001 120.405 120.400 0.011 0.000 2.415 294 K HA 0.370 4.687 4.320 -0.005 0.000 0.275 294 K C 0.599 177.209 176.600 0.017 0.000 1.019 294 K CA -0.479 55.817 56.287 0.014 0.000 1.173 294 K CB -0.537 31.976 32.500 0.021 0.000 1.602 294 K HN 0.009 nan 8.250 nan 0.000 0.717 295 G N 0.167 108.981 108.800 0.023 0.000 2.502 295 G HA2 0.615 4.572 3.960 -0.005 0.000 0.305 295 G HA3 0.615 4.572 3.960 -0.005 0.000 0.305 295 G C -0.573 174.347 174.900 0.034 0.000 1.190 295 G CA -0.609 44.507 45.100 0.026 0.000 0.933 295 G HN 0.295 nan 8.290 nan 0.000 0.503 296 I N 1.122 121.711 120.570 0.032 0.000 2.500 296 I HA 0.210 4.377 4.170 -0.005 0.000 0.286 296 I C 0.437 176.576 176.117 0.037 0.000 1.063 296 I CA -0.670 60.652 61.300 0.036 0.000 1.062 296 I CB 2.049 40.066 38.000 0.028 0.000 1.223 296 I HN 0.603 nan 8.210 nan 0.000 0.435 297 S N 2.986 118.713 115.700 0.045 0.000 2.624 297 S HA 0.194 4.661 4.470 -0.005 0.000 0.263 297 S C 0.702 175.313 174.600 0.018 0.000 1.287 297 S CA -0.464 57.758 58.200 0.038 0.000 0.990 297 S CB 1.397 64.630 63.200 0.055 0.000 0.950 297 S HN 0.557 nan 8.310 nan 0.000 0.561 298 D N 0.275 120.680 120.400 0.009 0.000 2.123 298 D HA -0.104 4.533 4.640 -0.005 0.000 0.196 298 D C 1.773 178.049 176.300 -0.039 0.000 0.992 298 D CA 1.042 55.042 54.000 -0.001 0.000 0.833 298 D CB -0.425 40.369 40.800 -0.009 0.000 0.954 298 D HN 0.449 nan 8.370 nan 0.000 0.455 299 L N 0.960 122.126 121.223 -0.096 0.000 2.046 299 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 299 L C 2.161 178.878 176.870 -0.255 0.000 1.077 299 L CA 1.719 56.417 54.840 -0.238 0.000 0.747 299 L CB -0.801 41.102 42.059 -0.260 0.000 0.896 299 L HN -0.034 nan 8.230 nan 0.000 0.432 300 A N -1.178 121.587 122.820 -0.092 0.000 1.877 300 A HA -0.292 4.025 4.320 -0.005 0.000 0.216 300 A C 2.321 179.915 177.584 0.017 0.000 1.186 300 A CA 1.799 53.831 52.037 -0.010 0.000 0.620 300 A CB -0.762 18.255 19.000 0.030 0.000 0.822 300 A HN 0.633 nan 8.150 nan 0.000 0.443 301 Q N -1.345 118.465 119.800 0.017 0.000 2.135 301 Q HA -0.307 4.031 4.340 -0.005 0.000 0.204 301 Q C 1.976 177.993 176.000 0.029 0.000 0.981 301 Q CA 2.185 58.007 55.803 0.031 0.000 0.856 301 Q CB -0.260 28.508 28.738 0.050 0.000 0.902 301 Q HN 0.877 nan 8.270 nan 0.000 0.425 302 H N -0.962 118.058 119.070 -0.083 0.000 2.353 302 H HA -0.166 4.387 4.556 -0.005 0.000 0.300 302 H C 1.296 176.656 175.328 0.052 0.000 1.090 302 H CA 2.163 58.164 56.048 -0.079 0.000 1.327 302 H CB -0.105 29.549 29.762 -0.179 0.000 1.383 302 H HN 0.327 nan 8.280 nan 0.000 0.508 303 Y N -0.050 120.244 120.300 -0.010 0.000 2.314 303 Y HA -0.053 4.494 4.550 -0.006 0.000 0.293 303 Y C 2.486 178.329 175.900 -0.095 0.000 1.129 303 Y CA 0.652 58.714 58.100 -0.063 0.000 1.201 303 Y CB -0.592 37.876 38.460 0.014 0.000 0.999 303 Y HN 0.217 nan 8.280 nan 0.000 0.541 304 L N -1.125 120.150 121.223 0.086 0.000 2.093 304 L HA -0.218 4.119 4.340 -0.005 0.000 0.208 304 L C 2.318 179.169 176.870 -0.030 0.000 1.085 304 L CA 1.178 56.028 54.840 0.017 0.000 0.755 304 L CB -0.518 41.548 42.059 0.013 0.000 0.904 304 L HN 0.196 nan 8.230 nan 0.000 0.435 305 M N -0.798 118.763 119.600 -0.066 0.000 2.229 305 M HA -0.194 4.283 4.480 -0.005 0.000 0.264 305 M C 2.371 178.599 176.300 -0.120 0.000 1.063 305 M CA 1.381 56.616 55.300 -0.109 0.000 1.114 305 M CB -0.438 32.060 32.600 -0.169 0.000 1.387 305 M HN 0.171 nan 8.290 nan 0.000 0.420 306 R N 0.628 121.042 120.500 -0.144 0.000 2.193 306 R HA -0.073 4.264 4.340 -0.005 0.000 0.229 306 R C 1.453 177.707 176.300 -0.076 0.000 1.110 306 R CA 1.323 57.348 56.100 -0.126 0.000 0.988 306 R CB 0.006 30.232 30.300 -0.123 0.000 0.871 306 R HN 0.324 nan 8.270 nan 0.000 0.458 307 A N 0.151 122.934 122.820 -0.061 0.000 2.387 307 A HA 0.096 4.413 4.320 -0.005 0.000 0.234 307 A C 0.330 177.889 177.584 -0.042 0.000 1.253 307 A CA 0.141 52.148 52.037 -0.050 0.000 0.894 307 A CB -0.009 18.961 19.000 -0.049 0.000 0.963 307 A HN 0.557 nan 8.150 nan 0.000 0.508 308 N N -1.222 117.451 118.700 -0.045 0.000 2.754 308 N HA -0.141 4.596 4.740 -0.005 0.000 0.248 308 N C -0.865 174.628 175.510 -0.027 0.000 1.093 308 N CA 0.898 53.926 53.050 -0.036 0.000 0.699 308 N CB -1.716 36.755 38.487 -0.027 0.000 1.016 308 N HN 0.181 nan 8.380 nan 0.000 0.552 309 V N 0.715 120.612 119.914 -0.029 0.000 2.427 309 V HA 0.416 4.533 4.120 -0.005 0.000 0.286 309 V C 0.848 176.933 176.094 -0.015 0.000 1.034 309 V CA -0.441 61.847 62.300 -0.020 0.000 0.893 309 V CB 1.761 33.572 31.823 -0.019 0.000 0.982 309 V HN 0.232 nan 8.190 nan 0.000 0.452 310 T N 4.725 119.275 114.554 -0.007 0.000 2.817 310 T HA 0.637 4.984 4.350 -0.005 0.000 0.293 310 T C 0.094 174.795 174.700 0.001 0.000 0.964 310 T CA -0.060 62.040 62.100 0.001 0.000 1.085 310 T CB 1.155 70.026 68.868 0.006 0.000 0.921 310 T HN 0.937 nan 8.240 nan 0.000 0.502 311 A N 3.831 126.655 122.820 0.006 0.000 2.365 311 A HA 0.852 5.169 4.320 -0.005 0.000 0.318 311 A C -0.790 176.796 177.584 0.004 0.000 1.091 311 A CA -0.757 51.284 52.037 0.006 0.000 0.763 311 A CB 0.918 19.924 19.000 0.011 0.000 1.248 311 A HN 0.834 nan 8.150 nan 0.000 0.442 312 I N 2.203 122.774 120.570 0.001 0.000 2.478 312 I HA 0.409 4.576 4.170 -0.005 0.000 0.287 312 I C 0.128 176.243 176.117 -0.003 0.000 1.042 312 I CA -0.608 60.689 61.300 -0.005 0.000 1.067 312 I CB 2.055 40.050 38.000 -0.009 0.000 1.233 312 I HN 0.947 nan 8.210 nan 0.000 0.431 313 R N 5.263 125.760 120.500 -0.004 0.000 2.674 313 R HA 0.658 4.995 4.340 -0.005 0.000 0.266 313 R C -0.125 176.172 176.300 -0.006 0.000 1.016 313 R CA -0.708 55.392 56.100 -0.001 0.000 1.062 313 R CB 0.822 31.124 30.300 0.004 0.000 1.142 313 R HN 0.423 nan 8.270 nan 0.000 0.517 314 R N -0.571 119.927 120.500 -0.002 0.000 3.416 314 R HA -0.111 4.226 4.340 -0.005 0.000 0.263 314 R C -0.768 175.526 176.300 -0.010 0.000 1.053 314 R CA 0.492 56.590 56.100 -0.005 0.000 0.705 314 R CB -2.582 27.714 30.300 -0.007 0.000 1.124 314 R HN 0.534 nan 8.270 nan 0.000 0.444 315 V N 1.322 121.231 119.914 -0.009 0.000 2.732 315 V HA 0.169 4.286 4.120 -0.005 0.000 0.297 315 V C 1.554 177.643 176.094 -0.008 0.000 1.060 315 V CA -0.279 62.014 62.300 -0.012 0.000 1.038 315 V CB 1.125 32.942 31.823 -0.011 0.000 1.003 315 V HN 0.213 nan 8.190 nan 0.000 0.481 316 R N 2.410 122.904 120.500 -0.009 0.000 2.694 316 R HA 0.143 4.480 4.340 -0.005 0.000 0.268 316 R C 1.385 177.683 176.300 -0.003 0.000 1.061 316 R CA -0.392 55.705 56.100 -0.005 0.000 1.133 316 R CB 0.584 30.881 30.300 -0.005 0.000 1.020 316 R HN 0.648 nan 8.270 nan 0.000 0.475 317 K N 0.919 121.318 120.400 -0.001 0.000 2.063 317 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 317 K C 1.746 178.346 176.600 -0.000 0.000 1.048 317 K CA 2.194 58.481 56.287 -0.000 0.000 0.928 317 K CB -0.131 32.370 32.500 0.001 0.000 0.713 317 K HN 0.807 nan 8.250 nan 0.000 0.442 318 T N -0.481 114.073 114.554 0.000 0.000 2.684 318 T HA -0.169 4.178 4.350 -0.005 0.000 0.267 318 T C 1.480 176.180 174.700 -0.000 0.000 1.036 318 T CA 1.602 63.703 62.100 0.001 0.000 1.148 318 T CB -0.524 68.345 68.868 0.001 0.000 0.863 318 T HN 0.184 nan 8.240 nan 0.000 0.436 319 D N 1.352 121.751 120.400 -0.002 0.000 2.117 319 D HA -0.071 4.566 4.640 -0.005 0.000 0.197 319 D C 2.232 178.529 176.300 -0.004 0.000 0.987 319 D CA 0.991 54.988 54.000 -0.004 0.000 0.829 319 D CB -0.675 40.120 40.800 -0.009 0.000 0.961 319 D HN 0.317 nan 8.370 nan 0.000 0.460 320 N N 0.890 119.588 118.700 -0.003 0.000 2.149 320 N HA -0.121 4.616 4.740 -0.005 0.000 0.188 320 N C 1.379 176.888 175.510 -0.001 0.000 1.019 320 N CA 0.813 53.861 53.050 -0.002 0.000 0.857 320 N CB -0.207 38.279 38.487 -0.001 0.000 0.997 320 N HN 0.115 nan 8.380 nan 0.000 0.426 321 N N 0.367 119.067 118.700 0.000 0.000 2.188 321 N HA -0.057 4.680 4.740 -0.005 0.000 0.184 321 N C 1.555 177.066 175.510 0.002 0.000 1.018 321 N CA 0.690 53.740 53.050 0.001 0.000 0.858 321 N CB -0.045 38.443 38.487 0.002 0.000 0.989 321 N HN 0.376 nan 8.380 nan 0.000 0.426 322 R N 0.580 121.081 120.500 0.002 0.000 2.092 322 R HA 0.053 4.390 4.340 -0.005 0.000 0.231 322 R C 2.261 178.563 176.300 0.004 0.000 1.119 322 R CA 0.719 56.821 56.100 0.003 0.000 0.970 322 R CB -0.198 30.103 30.300 0.002 0.000 0.864 322 R HN 0.241 nan 8.270 nan 0.000 0.440 323 I N 0.668 121.238 120.570 0.002 0.000 2.252 323 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 323 I C 2.617 178.736 176.117 0.002 0.000 1.102 323 I CA 1.068 62.369 61.300 0.002 0.000 1.385 323 I CB -0.431 37.569 38.000 -0.000 0.000 1.064 323 I HN 0.176 nan 8.210 nan 0.000 0.414 324 A N 1.177 123.998 122.820 0.001 0.000 1.908 324 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 324 A C 2.691 180.276 177.584 0.002 0.000 1.181 324 A CA 2.591 54.629 52.037 0.001 0.000 0.627 324 A CB -1.000 18.001 19.000 0.001 0.000 0.818 324 A HN 0.421 nan 8.150 nan 0.000 0.445 325 R N -0.800 119.702 120.500 0.003 0.000 2.075 325 R HA 0.230 4.567 4.340 -0.005 0.000 0.232 325 R C 2.556 178.859 176.300 0.005 0.000 1.126 325 R CA 2.077 58.179 56.100 0.004 0.000 0.963 325 R CB -1.659 28.643 30.300 0.005 0.000 0.858 325 R HN 0.910 nan 8.270 nan 0.000 0.435 326 A N 0.410 123.234 122.820 0.007 0.000 1.898 326 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 326 A C 2.570 180.158 177.584 0.007 0.000 1.181 326 A CA 1.760 53.803 52.037 0.010 0.000 0.620 326 A CB -0.887 18.121 19.000 0.014 0.000 0.819 326 A HN 1.158 nan 8.150 nan 0.000 0.442 327 C N -3.537 115.765 119.300 0.004 0.000 3.038 327 C HA 0.591 5.048 4.460 -0.005 0.000 0.279 327 C C 1.827 176.817 174.990 -0.001 0.000 1.276 327 C CA 0.261 59.279 59.018 0.001 0.000 1.697 327 C CB -0.344 27.395 27.740 -0.001 0.000 2.032 327 C HN 1.675 nan 8.230 nan 0.000 0.636 328 G N 0.935 109.735 108.800 0.000 0.000 2.179 328 G HA2 0.064 4.021 3.960 -0.005 0.000 0.260 328 G HA3 0.064 4.021 3.960 -0.005 0.000 0.260 328 G C 0.344 175.243 174.900 -0.002 0.000 0.977 328 G CA 0.361 45.460 45.100 -0.001 0.000 0.641 328 G HN 1.494 nan 8.290 nan 0.000 0.533 329 A N -0.282 122.536 122.820 -0.002 0.000 2.313 329 A HA 0.759 5.076 4.320 -0.005 0.000 0.261 329 A C 0.684 178.266 177.584 -0.003 0.000 1.090 329 A CA 0.554 52.589 52.037 -0.004 0.000 0.807 329 A CB 0.440 19.437 19.000 -0.004 0.000 1.055 329 A HN 0.849 nan 8.150 nan 0.000 0.492 330 R N 1.026 121.524 120.500 -0.003 0.000 2.393 330 R HA 0.531 4.868 4.340 -0.005 0.000 0.310 330 R C -1.127 175.172 176.300 -0.002 0.000 0.968 330 R CA -0.548 55.550 56.100 -0.002 0.000 0.867 330 R CB 0.586 30.885 30.300 -0.002 0.000 1.124 330 R HN 0.680 nan 8.270 nan 0.000 0.450 331 I N 5.766 126.336 120.570 -0.001 0.000 2.517 331 I HA 0.071 4.238 4.170 -0.005 0.000 0.285 331 I C 0.413 176.530 176.117 0.001 0.000 1.106 331 I CA -0.253 61.047 61.300 -0.000 0.000 1.402 331 I CB 1.064 39.065 38.000 0.001 0.000 1.399 331 I HN 0.392 nan 8.210 nan 0.000 0.535 332 V N 2.848 122.762 119.914 0.000 0.000 2.815 332 V HA 0.470 4.587 4.120 -0.005 0.000 0.314 332 V C 0.392 176.489 176.094 0.004 0.000 1.064 332 V CA -0.250 62.051 62.300 0.001 0.000 0.952 332 V CB 2.047 33.869 31.823 -0.002 0.000 1.020 332 V HN 0.748 nan 8.190 nan 0.000 0.439 333 S N 2.547 118.252 115.700 0.007 0.000 2.483 333 S HA 0.329 4.796 4.470 -0.005 0.000 0.221 333 S C 0.664 175.274 174.600 0.016 0.000 1.030 333 S CA 0.188 58.396 58.200 0.013 0.000 0.925 333 S CB -0.078 63.130 63.200 0.013 0.000 0.795 333 S HN 0.810 nan 8.310 nan 0.000 0.511 334 R N 1.180 121.687 120.500 0.012 0.000 2.371 334 R HA 0.288 4.625 4.340 -0.005 0.000 0.312 334 R C -2.534 173.766 176.300 -0.000 0.000 0.980 334 R CA -1.951 54.156 56.100 0.012 0.000 0.867 334 R CB 1.231 31.541 30.300 0.016 0.000 1.163 334 R HN -0.002 nan 8.270 nan 0.000 0.492 335 P HA -0.240 nan 4.420 nan 0.000 0.217 335 P C 0.426 177.711 177.300 -0.026 0.000 1.148 335 P CA 1.377 64.463 63.100 -0.023 0.000 0.834 335 P CB 0.327 32.004 31.700 -0.040 0.000 0.783 336 E N -0.333 119.854 120.200 -0.022 0.000 2.219 336 E HA -0.227 4.120 4.350 -0.005 0.000 0.198 336 E C 1.719 178.310 176.600 -0.015 0.000 0.998 336 E CA 1.023 57.411 56.400 -0.020 0.000 0.818 336 E CB -0.427 29.268 29.700 -0.009 0.000 0.741 336 E HN 0.511 nan 8.360 nan 0.000 0.477 337 E N 0.501 120.695 120.200 -0.010 0.000 2.358 337 E HA -0.015 4.332 4.350 -0.005 0.000 0.195 337 E C 0.249 176.842 176.600 -0.011 0.000 1.010 337 E CA -0.158 56.238 56.400 -0.008 0.000 0.856 337 E CB 0.044 29.742 29.700 -0.003 0.000 0.795 337 E HN 0.217 nan 8.360 nan 0.000 0.504 338 L N 2.725 123.939 121.223 -0.014 0.000 2.653 338 L HA -0.105 4.232 4.340 -0.005 0.000 0.288 338 L C 0.581 177.442 176.870 -0.016 0.000 1.243 338 L CA 0.811 55.642 54.840 -0.016 0.000 0.906 338 L CB -0.053 41.993 42.059 -0.021 0.000 1.154 338 L HN 0.151 nan 8.230 nan 0.000 0.498 339 R N 1.031 121.522 120.500 -0.014 0.000 2.799 339 R HA 0.350 4.687 4.340 -0.005 0.000 0.270 339 R C 0.306 176.598 176.300 -0.012 0.000 1.010 339 R CA -0.962 55.130 56.100 -0.013 0.000 0.916 339 R CB 1.012 31.306 30.300 -0.010 0.000 1.228 339 R HN 0.286 nan 8.270 nan 0.000 0.469 340 E N 1.180 121.373 120.200 -0.012 0.000 2.086 340 E HA -0.303 4.044 4.350 -0.005 0.000 0.200 340 E C 1.068 177.662 176.600 -0.010 0.000 1.012 340 E CA 2.533 58.926 56.400 -0.012 0.000 0.812 340 E CB -0.373 29.321 29.700 -0.011 0.000 0.743 340 E HN 0.847 nan 8.360 nan 0.000 0.453 341 D N -0.596 119.799 120.400 -0.008 0.000 2.271 341 D HA -0.182 4.455 4.640 -0.005 0.000 0.207 341 D C 0.993 177.289 176.300 -0.006 0.000 0.983 341 D CA 1.525 55.521 54.000 -0.007 0.000 0.878 341 D CB -0.139 40.658 40.800 -0.006 0.000 0.920 341 D HN 0.237 nan 8.370 nan 0.000 0.479 342 D N -0.470 119.926 120.400 -0.008 0.000 2.323 342 D HA -0.002 4.635 4.640 -0.005 0.000 0.209 342 D C 0.133 176.428 176.300 -0.008 0.000 0.973 342 D CA 0.154 54.149 54.000 -0.007 0.000 0.874 342 D CB 0.407 41.203 40.800 -0.008 0.000 0.930 342 D HN 0.125 nan 8.370 nan 0.000 0.521 343 V N 1.319 121.227 119.914 -0.009 0.000 2.488 343 V HA 0.363 4.480 4.120 -0.005 0.000 0.277 343 V C 1.069 177.158 176.094 -0.009 0.000 1.046 343 V CA -0.674 61.620 62.300 -0.010 0.000 0.986 343 V CB 1.209 33.024 31.823 -0.012 0.000 0.989 343 V HN 0.016 nan 8.190 nan 0.000 0.475 344 G N 2.714 111.509 108.800 -0.008 0.000 2.351 344 G HA2 0.429 4.386 3.960 -0.005 0.000 0.287 344 G HA3 0.429 4.386 3.960 -0.005 0.000 0.287 344 G C 0.703 175.597 174.900 -0.009 0.000 1.159 344 G CA 0.339 45.434 45.100 -0.007 0.000 0.929 344 G HN 0.893 nan 8.290 nan 0.000 0.435 345 T N -0.698 113.851 114.554 -0.008 0.000 3.040 345 T HA 0.187 4.534 4.350 -0.005 0.000 0.266 345 T C 1.994 176.689 174.700 -0.008 0.000 1.005 345 T CA 0.690 62.784 62.100 -0.009 0.000 0.906 345 T CB 0.895 69.758 68.868 -0.009 0.000 1.082 345 T HN 0.448 nan 8.240 nan 0.000 0.531 346 G N 1.571 110.368 108.800 -0.005 0.000 2.443 346 G HA2 0.348 4.305 3.960 -0.005 0.000 0.219 346 G HA3 0.348 4.305 3.960 -0.005 0.000 0.219 346 G C 0.674 175.573 174.900 -0.003 0.000 1.131 346 G CA 0.284 45.382 45.100 -0.003 0.000 0.775 346 G HN 0.834 nan 8.290 nan 0.000 0.547 347 A N -0.128 122.689 122.820 -0.004 0.000 2.290 347 A HA 0.620 4.937 4.320 -0.005 0.000 0.310 347 A C 1.341 178.917 177.584 -0.014 0.000 1.202 347 A CA 0.203 52.238 52.037 -0.004 0.000 0.837 347 A CB 1.389 20.390 19.000 0.001 0.000 1.139 347 A HN 0.340 nan 8.150 nan 0.000 0.509 348 G N 0.518 109.309 108.800 -0.015 0.000 2.985 348 G HA2 0.393 4.350 3.960 -0.005 0.000 0.209 348 G HA3 0.393 4.350 3.960 -0.005 0.000 0.209 348 G C -0.108 174.758 174.900 -0.056 0.000 1.165 348 G CA 0.574 45.657 45.100 -0.028 0.000 0.776 348 G HN 0.737 nan 8.290 nan 0.000 0.541 349 L N -0.303 120.886 121.223 -0.057 0.000 2.549 349 L HA 0.654 4.991 4.340 -0.005 0.000 0.259 349 L C -1.721 175.103 176.870 -0.076 0.000 0.934 349 L CA -0.877 53.895 54.840 -0.112 0.000 0.865 349 L CB 2.189 44.178 42.059 -0.117 0.000 1.352 349 L HN -0.039 nan 8.230 nan 0.000 0.410 350 L N 3.853 125.003 121.223 -0.121 0.000 2.362 350 L HA 0.802 5.139 4.340 -0.005 0.000 0.275 350 L C -1.217 175.623 176.870 -0.050 0.000 0.998 350 L CA 0.031 54.848 54.840 -0.038 0.000 0.820 350 L CB 1.586 43.630 42.059 -0.025 0.000 1.270 350 L HN 0.855 nan 8.230 nan 0.000 0.415 351 E N 4.464 124.718 120.200 0.090 0.000 2.304 351 E HA 0.417 4.764 4.350 -0.005 0.000 0.277 351 E C -1.818 174.950 176.600 0.280 0.000 0.898 351 E CA -0.741 55.767 56.400 0.180 0.000 0.764 351 E CB 1.975 31.811 29.700 0.226 0.000 1.216 351 E HN 0.584 nan 8.360 nan 0.000 0.419 352 I N 3.562 124.285 120.570 0.256 0.000 2.336 352 I HA 0.382 4.549 4.170 -0.005 0.000 0.292 352 I C -0.261 176.059 176.117 0.339 0.000 0.991 352 I CA -0.315 61.155 61.300 0.284 0.000 1.227 352 I CB 1.474 39.574 38.000 0.166 0.000 1.366 352 I HN 0.358 nan 8.210 nan 0.000 0.466 353 K N 4.989 125.657 120.400 0.447 0.000 2.371 353 K HA 0.486 4.803 4.320 -0.005 0.000 0.251 353 K C -0.792 176.065 176.600 0.429 0.000 0.934 353 K CA -0.862 55.659 56.287 0.390 0.000 0.798 353 K CB 1.484 34.174 32.500 0.317 0.000 1.204 353 K HN 0.417 nan 8.250 nan 0.000 0.427 354 K N 4.537 125.101 120.400 0.273 0.000 2.248 354 K HA 0.343 4.660 4.320 -0.005 0.000 0.281 354 K C -0.968 175.693 176.600 0.102 0.000 1.054 354 K CA -0.350 55.956 56.287 0.032 0.000 0.903 354 K CB 0.478 32.845 32.500 -0.222 0.000 1.077 354 K HN 0.550 nan 8.250 nan 0.000 0.474 355 I N 4.970 125.657 120.570 0.195 0.000 2.420 355 I HA 0.259 4.426 4.170 -0.005 0.000 0.282 355 I C 0.691 176.879 176.117 0.118 0.000 1.019 355 I CA -0.302 61.077 61.300 0.131 0.000 1.130 355 I CB 1.346 39.370 38.000 0.040 0.000 1.262 355 I HN 1.059 nan 8.210 nan 0.000 0.454 356 G N 5.597 114.419 108.800 0.037 0.000 2.523 356 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.271 356 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.271 356 G C 0.306 175.198 174.900 -0.013 0.000 1.146 356 G CA 0.311 45.425 45.100 0.024 0.000 0.961 356 G HN 0.539 nan 8.290 nan 0.000 0.549 357 D N 1.958 122.354 120.400 -0.006 0.000 2.360 357 D HA 0.227 4.864 4.640 -0.005 0.000 0.210 357 D C 0.712 176.939 176.300 -0.123 0.000 1.047 357 D CA 0.631 54.595 54.000 -0.060 0.000 0.854 357 D CB 0.388 41.173 40.800 -0.026 0.000 0.936 357 D HN 0.426 nan 8.370 nan 0.000 0.514 358 E N 0.173 120.334 120.200 -0.065 0.000 2.212 358 E HA 0.269 4.616 4.350 -0.005 0.000 0.270 358 E C -0.650 175.790 176.600 -0.265 0.000 0.956 358 E CA -0.717 55.581 56.400 -0.169 0.000 0.825 358 E CB 1.375 30.980 29.700 -0.158 0.000 1.167 358 E HN 0.007 nan 8.360 nan 0.000 0.400 359 Y N 0.543 120.711 120.300 -0.219 0.000 2.323 359 Y HA 0.367 4.912 4.550 -0.009 0.000 0.331 359 Y C -0.269 175.375 175.900 -0.427 0.000 1.092 359 Y CA -0.292 57.735 58.100 -0.121 0.000 1.150 359 Y CB 0.799 39.211 38.460 -0.079 0.000 1.200 359 Y HN 0.300 nan 8.280 nan 0.000 0.472 360 F N 0.339 120.407 119.950 0.196 0.000 2.556 360 F HA 0.429 4.952 4.527 -0.007 0.000 0.314 360 F C -0.105 175.708 175.800 0.023 0.000 1.106 360 F CA -1.033 56.977 58.000 0.017 0.000 0.911 360 F CB 2.025 40.962 39.000 -0.105 0.000 1.190 360 F HN 0.202 nan 8.300 nan 0.000 0.448 361 T N 3.775 118.347 114.554 0.030 0.000 2.733 361 T HA 0.454 4.801 4.350 -0.005 0.000 0.294 361 T C -0.879 173.773 174.700 -0.081 0.000 0.956 361 T CA -0.205 61.923 62.100 0.047 0.000 0.987 361 T CB -0.105 68.771 68.868 0.014 0.000 0.920 361 T HN 0.185 nan 8.240 nan 0.000 0.470 362 F N 3.352 123.367 119.950 0.108 0.000 2.388 362 F HA 0.517 5.042 4.527 -0.004 0.000 0.358 362 F C 0.368 176.190 175.800 0.038 0.000 1.122 362 F CA -1.008 57.038 58.000 0.076 0.000 1.056 362 F CB 0.878 39.923 39.000 0.075 0.000 1.155 362 F HN 0.359 nan 8.300 nan 0.000 0.461 363 I N 4.071 124.738 120.570 0.161 0.000 2.359 363 I HA 0.358 4.525 4.170 -0.005 0.000 0.284 363 I C 0.016 176.191 176.117 0.097 0.000 1.018 363 I CA -0.170 61.184 61.300 0.090 0.000 1.173 363 I CB 1.108 39.134 38.000 0.043 0.000 1.326 363 I HN 0.683 nan 8.210 nan 0.000 0.462 364 T N 0.251 114.853 114.554 0.081 0.000 2.626 364 T HA 0.422 4.769 4.350 -0.005 0.000 0.279 364 T C -0.225 174.493 174.700 0.031 0.000 0.983 364 T CA -0.620 61.521 62.100 0.069 0.000 1.059 364 T CB 1.576 70.496 68.868 0.087 0.000 1.396 364 T HN 0.491 nan 8.240 nan 0.000 0.519 365 D N -0.276 120.139 120.400 0.026 0.000 2.828 365 D HA -0.143 4.494 4.640 -0.005 0.000 0.241 365 D C -0.441 175.865 176.300 0.010 0.000 1.142 365 D CA -0.075 53.933 54.000 0.013 0.000 0.755 365 D CB -1.739 39.063 40.800 0.003 0.000 1.014 365 D HN 0.863 nan 8.370 nan 0.000 0.420 366 c N 2.251 120.860 118.600 0.015 0.000 2.629 366 c HA 0.136 4.703 4.570 -0.005 0.000 0.410 366 c C 2.091 176.185 174.090 0.007 0.000 1.339 366 c CA -0.415 55.921 56.329 0.011 0.000 1.810 366 c CB 0.735 43.254 42.510 0.015 0.000 2.549 366 c HN 0.486 nan 8.230 nan 0.000 0.589 367 K N 1.324 121.726 120.400 0.004 0.000 2.057 367 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 367 K C 0.733 177.335 176.600 0.003 0.000 1.050 367 K CA 1.150 57.438 56.287 0.003 0.000 0.935 367 K CB 0.008 32.508 32.500 0.000 0.000 0.715 367 K HN 0.762 nan 8.250 nan 0.000 0.439 368 D N 0.952 121.355 120.400 0.004 0.000 2.336 368 D HA 0.034 4.671 4.640 -0.005 0.000 0.249 368 D C -1.693 174.611 176.300 0.006 0.000 1.213 368 D CA -2.287 51.715 54.000 0.004 0.000 0.870 368 D CB 1.501 42.303 40.800 0.004 0.000 1.076 368 D HN 0.070 nan 8.370 nan 0.000 0.483 369 P HA -0.097 nan 4.420 nan 0.000 0.231 369 P C 0.302 177.606 177.300 0.007 0.000 1.158 369 P CA 0.724 63.828 63.100 0.006 0.000 0.763 369 P CB 0.350 32.053 31.700 0.005 0.000 0.805 370 K N -0.889 119.515 120.400 0.006 0.000 2.373 370 K HA 0.332 4.649 4.320 -0.005 0.000 0.202 370 K C 1.663 178.267 176.600 0.007 0.000 1.025 370 K CA 0.107 56.398 56.287 0.006 0.000 1.115 370 K CB 0.451 32.954 32.500 0.005 0.000 0.858 370 K HN -0.001 nan 8.250 nan 0.000 0.525 371 A N 0.435 123.259 122.820 0.008 0.000 1.997 371 A HA 0.071 4.388 4.320 -0.005 0.000 0.212 371 A C 0.811 178.401 177.584 0.011 0.000 1.178 371 A CA 0.368 52.411 52.037 0.009 0.000 0.698 371 A CB 0.144 19.148 19.000 0.008 0.000 0.842 371 A HN 0.272 nan 8.150 nan 0.000 0.458 372 c N -0.291 118.317 118.600 0.014 0.000 2.614 372 c HA 0.691 5.258 4.570 -0.005 0.000 0.320 372 c C 0.729 174.831 174.090 0.019 0.000 1.200 372 c CA -0.312 56.028 56.329 0.018 0.000 1.700 372 c CB 1.349 43.874 42.510 0.024 0.000 2.275 372 c HN 0.583 nan 8.230 nan 0.000 0.492 373 T N -0.957 113.610 114.554 0.021 0.000 2.897 373 T HA 0.663 5.010 4.350 -0.005 0.000 0.278 373 T C -0.264 174.453 174.700 0.028 0.000 0.981 373 T CA -0.554 61.558 62.100 0.021 0.000 0.973 373 T CB 0.492 69.371 68.868 0.018 0.000 1.092 373 T HN 0.491 nan 8.240 nan 0.000 0.543 374 I N 1.962 122.546 120.570 0.025 0.000 2.396 374 I HA 0.138 4.306 4.170 -0.005 0.000 0.289 374 I C 0.966 177.105 176.117 0.038 0.000 1.056 374 I CA -0.370 60.947 61.300 0.029 0.000 1.365 374 I CB 0.662 38.673 38.000 0.019 0.000 1.407 374 I HN 0.590 nan 8.210 nan 0.000 0.509 375 L N 6.512 127.770 121.223 0.057 0.000 2.185 375 L HA 0.244 4.581 4.340 -0.005 0.000 0.198 375 L C 0.257 177.166 176.870 0.064 0.000 1.079 375 L CA 0.777 55.666 54.840 0.082 0.000 0.780 375 L CB 0.044 42.201 42.059 0.163 0.000 0.955 375 L HN 0.430 nan 8.230 nan 0.000 0.462 376 L N -0.820 120.433 121.223 0.050 0.000 2.371 376 L HA 0.714 5.051 4.340 -0.005 0.000 0.262 376 L C -0.256 176.617 176.870 0.005 0.000 1.006 376 L CA -0.657 54.194 54.840 0.019 0.000 0.818 376 L CB 1.846 43.905 42.059 -0.001 0.000 1.354 376 L HN -0.065 nan 8.230 nan 0.000 0.415 377 R N 0.874 121.372 120.500 -0.002 0.000 2.513 377 R HA 0.817 5.154 4.340 -0.005 0.000 0.301 377 R C -0.265 176.029 176.300 -0.011 0.000 0.968 377 R CA -0.069 56.028 56.100 -0.005 0.000 0.872 377 R CB 1.391 31.690 30.300 -0.001 0.000 1.177 377 R HN 0.869 nan 8.270 nan 0.000 0.444 378 G N 0.000 108.792 108.800 -0.013 0.000 5.446 378 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 378 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 378 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925