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 3g42_1_D DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYVGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.272 177.300 -0.047 0.000 1.155 220 P CA 0.000 63.123 63.100 0.039 0.000 0.800 220 P CB 0.000 31.722 31.700 0.037 0.000 0.726 221 M N 0.375 119.960 119.600 -0.025 0.000 2.358 221 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 221 M C 0.455 176.732 176.300 -0.038 0.000 1.064 221 M CA 1.199 56.472 55.300 -0.045 0.000 1.093 221 M CB -0.818 31.771 32.600 -0.019 0.000 1.401 221 M HN 0.123 nan 8.290 nan 0.000 0.440 222 K N 2.166 122.577 120.400 0.018 0.000 2.278 222 K HA 0.057 4.377 4.320 -0.000 0.000 0.237 222 K C 0.289 176.991 176.600 0.169 0.000 1.229 222 K CA -0.032 56.312 56.287 0.095 0.000 1.155 222 K CB -0.800 31.780 32.500 0.133 0.000 1.590 222 K HN 0.508 nan 8.250 nan 0.000 0.290 223 N N -0.675 118.021 118.700 -0.006 0.000 2.238 223 N HA 0.022 4.762 4.740 -0.000 0.000 0.235 223 N C -0.755 174.720 175.510 -0.059 0.000 1.209 223 N CA -0.533 52.413 53.050 -0.173 0.000 0.879 223 N CB 0.869 38.850 38.487 -0.844 0.000 1.136 223 N HN -0.089 nan 8.380 nan 0.000 0.517 224 T N 0.728 115.197 114.554 -0.143 0.000 2.841 224 T HA 0.236 4.586 4.350 -0.000 0.000 0.285 224 T C -0.970 173.336 174.700 -0.657 0.000 0.991 224 T CA -0.560 61.347 62.100 -0.322 0.000 0.966 224 T CB 1.803 70.573 68.868 -0.162 0.000 0.962 224 T HN 0.235 nan 8.240 nan 0.000 0.438 225 c N 5.796 123.912 118.600 -0.806 0.000 2.281 225 c HA 0.437 5.007 4.570 -0.000 0.000 0.336 225 c C 0.214 174.137 174.090 -0.279 0.000 1.217 225 c CA -0.960 54.933 56.329 -0.726 0.000 1.730 225 c CB -1.242 40.877 42.510 -0.652 0.000 2.338 225 c HN 0.630 nan 8.230 nan 0.000 0.521 226 K N 5.980 126.270 120.400 -0.185 0.000 2.322 226 K HA 0.440 4.760 4.320 -0.000 0.000 0.283 226 K C -0.336 176.236 176.600 -0.047 0.000 1.042 226 K CA 0.172 56.405 56.287 -0.090 0.000 0.958 226 K CB 0.829 33.292 32.500 -0.062 0.000 0.984 226 K HN 0.724 nan 8.250 nan 0.000 0.473 227 L N 2.871 124.087 121.223 -0.013 0.000 2.334 227 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 227 L C -0.312 176.592 176.870 0.057 0.000 1.013 227 L CA -1.418 53.442 54.840 0.033 0.000 0.816 227 L CB 1.249 43.342 42.059 0.058 0.000 1.278 227 L HN 0.299 nan 8.230 nan 0.000 0.431 228 L N 3.269 124.544 121.223 0.087 0.000 2.280 228 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 228 L C -0.776 176.201 176.870 0.178 0.000 1.023 228 L CA -0.170 54.732 54.840 0.103 0.000 0.819 228 L CB 1.502 43.608 42.059 0.078 0.000 1.212 228 L HN 0.257 nan 8.230 nan 0.000 0.420 229 V N 6.016 126.039 119.914 0.181 0.000 2.417 229 V HA 0.591 4.711 4.120 -0.000 0.000 0.291 229 V C -0.331 175.899 176.094 0.225 0.000 1.024 229 V CA -0.603 61.849 62.300 0.253 0.000 0.861 229 V CB 1.757 33.715 31.823 0.225 0.000 0.985 229 V HN 0.558 nan 8.190 nan 0.000 0.436 230 V N 3.692 123.757 119.914 0.252 0.000 2.540 230 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 230 V C 0.178 176.369 176.094 0.162 0.000 1.035 230 V CA -0.617 61.813 62.300 0.217 0.000 0.873 230 V CB 1.845 33.846 31.823 0.297 0.000 0.992 230 V HN 0.964 nan 8.190 nan 0.000 0.428 231 A N 3.394 126.302 122.820 0.146 0.000 2.273 231 A HA 0.738 5.058 4.320 -0.000 0.000 0.315 231 A C -0.246 177.483 177.584 0.241 0.000 1.256 231 A CA -0.662 51.442 52.037 0.111 0.000 0.851 231 A CB 0.564 19.632 19.000 0.114 0.000 1.172 231 A HN 0.925 nan 8.150 nan 0.000 0.508 232 D N 1.415 121.981 120.400 0.277 0.000 2.414 232 D HA -0.005 4.635 4.640 -0.000 0.000 0.251 232 D C 1.319 177.809 176.300 0.317 0.000 1.252 232 D CA 0.119 54.308 54.000 0.315 0.000 0.999 232 D CB 0.098 41.083 40.800 0.308 0.000 1.093 232 D HN 0.675 nan 8.370 nan 0.000 0.515 233 H N -0.126 119.084 119.070 0.233 0.000 2.456 233 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 233 H C 1.437 176.945 175.328 0.300 0.000 1.079 233 H CA 1.156 57.350 56.048 0.243 0.000 1.322 233 H CB -0.174 29.687 29.762 0.166 0.000 1.388 233 H HN 0.375 nan 8.280 nan 0.000 0.538 234 R N -0.347 119.947 120.500 -0.344 0.000 2.066 234 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 234 R C 2.344 178.783 176.300 0.231 0.000 1.131 234 R CA 1.517 57.601 56.100 -0.027 0.000 0.955 234 R CB -0.499 29.794 30.300 -0.011 0.000 0.851 234 R HN 0.247 nan 8.270 nan 0.000 0.432 235 F N 0.441 120.466 119.950 0.124 0.000 2.134 235 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 235 F C 2.237 178.069 175.800 0.054 0.000 1.097 235 F CA 1.273 59.340 58.000 0.112 0.000 1.264 235 F CB -0.364 38.733 39.000 0.162 0.000 1.001 235 F HN -0.025 nan 8.300 nan 0.000 0.479 236 Y N 1.228 121.649 120.300 0.202 0.000 2.081 236 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 236 Y C 2.807 178.643 175.900 -0.106 0.000 1.163 236 Y CA 2.479 60.630 58.100 0.084 0.000 1.135 236 Y CB -0.768 37.762 38.460 0.117 0.000 0.970 236 Y HN 0.079 nan 8.280 nan 0.000 0.498 237 R N -1.351 119.038 120.500 -0.184 0.000 2.062 237 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 237 R C 1.997 177.889 176.300 -0.680 0.000 1.136 237 R CA 2.100 57.906 56.100 -0.490 0.000 0.948 237 R CB -0.693 29.299 30.300 -0.514 0.000 0.845 237 R HN 0.461 nan 8.270 nan 0.000 0.430 238 Y N -1.048 118.985 120.300 -0.445 0.000 2.448 238 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 238 Y C 2.131 177.524 175.900 -0.845 0.000 1.114 238 Y CA 0.352 58.034 58.100 -0.696 0.000 1.235 238 Y CB 0.317 38.131 38.460 -1.076 0.000 1.045 238 Y HN 0.054 nan 8.280 nan 0.000 0.554 239 M N -1.763 117.359 119.600 -0.796 0.000 2.730 239 M HA 0.261 4.741 4.480 -0.000 0.000 0.258 239 M C 2.041 177.942 176.300 -0.666 0.000 1.279 239 M CA 0.861 55.598 55.300 -0.938 0.000 1.183 239 M CB -0.835 30.704 32.600 -1.768 0.000 1.291 239 M HN 0.231 nan 8.290 nan 0.000 0.518 240 G N -0.174 108.302 108.800 -0.540 0.000 3.042 240 G HA2 0.021 3.981 3.960 -0.000 0.000 0.212 240 G HA3 0.021 3.981 3.960 -0.000 0.000 0.212 240 G C 0.626 175.289 174.900 -0.396 0.000 1.166 240 G CA -0.270 44.623 45.100 -0.345 0.000 0.767 240 G HN 0.509 nan 8.290 nan 0.000 0.546 241 R N -1.032 119.198 120.500 -0.449 0.000 3.516 241 R HA -0.210 4.130 4.340 -0.000 0.000 0.271 241 R C 1.472 177.499 176.300 -0.455 0.000 1.098 241 R CA 0.407 56.266 56.100 -0.402 0.000 0.732 241 R CB -2.098 28.039 30.300 -0.271 0.000 1.152 241 R HN 1.037 nan 8.270 nan 0.000 0.455 242 G N -0.391 107.959 108.800 -0.750 0.000 2.166 242 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 242 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 242 G C -0.119 174.417 174.900 -0.607 0.000 0.986 242 G CA 0.845 45.434 45.100 -0.852 0.000 0.683 242 G HN 0.559 nan 8.290 nan 0.000 0.527 243 E N -0.431 119.468 120.200 -0.502 0.000 2.158 243 E HA 0.408 4.758 4.350 -0.000 0.000 0.271 243 E C 0.906 177.538 176.600 0.054 0.000 0.911 243 E CA -0.395 55.923 56.400 -0.136 0.000 0.767 243 E CB 1.670 31.308 29.700 -0.102 0.000 1.120 243 E HN 0.346 nan 8.360 nan 0.000 0.405 244 E N 2.325 122.667 120.200 0.237 0.000 2.051 244 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 244 E C 1.686 178.383 176.600 0.161 0.000 0.991 244 E CA 1.822 58.392 56.400 0.283 0.000 0.799 244 E CB 0.173 29.987 29.700 0.189 0.000 0.748 244 E HN 0.545 nan 8.360 nan 0.000 0.449 245 S N -0.148 115.611 115.700 0.099 0.000 2.359 245 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 245 S C 2.153 176.796 174.600 0.072 0.000 1.035 245 S CA 1.816 60.059 58.200 0.071 0.000 1.018 245 S CB -1.001 62.226 63.200 0.046 0.000 0.876 245 S HN 0.234 nan 8.310 nan 0.000 0.448 246 T N 2.039 116.622 114.554 0.048 0.000 2.746 246 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 246 T C 2.015 176.768 174.700 0.088 0.000 1.039 246 T CA 1.922 64.045 62.100 0.038 0.000 1.142 246 T CB -0.992 67.855 68.868 -0.034 0.000 0.866 246 T HN 0.604 nan 8.240 nan 0.000 0.444 247 T N 1.795 116.415 114.554 0.110 0.000 2.737 247 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 247 T C 2.337 177.176 174.700 0.231 0.000 1.038 247 T CA 1.628 63.859 62.100 0.218 0.000 1.144 247 T CB -0.721 68.347 68.868 0.334 0.000 0.866 247 T HN 0.393 nan 8.240 nan 0.000 0.434 248 T N 2.833 117.488 114.554 0.169 0.000 2.684 248 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 248 T C 2.049 176.808 174.700 0.098 0.000 1.036 248 T CA 1.166 63.336 62.100 0.116 0.000 1.148 248 T CB -0.453 68.470 68.868 0.091 0.000 0.863 248 T HN 0.302 nan 8.240 nan 0.000 0.436 249 N N 0.518 119.278 118.700 0.100 0.000 2.104 249 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 249 N C 1.571 177.133 175.510 0.087 0.000 1.024 249 N CA 1.170 54.265 53.050 0.075 0.000 0.853 249 N CB -0.676 37.850 38.487 0.066 0.000 1.008 249 N HN 0.515 nan 8.380 nan 0.000 0.424 250 Y N 1.532 121.846 120.300 0.025 0.000 2.128 250 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 250 Y C 2.230 178.119 175.900 -0.018 0.000 1.154 250 Y CA 1.390 59.507 58.100 0.029 0.000 1.149 250 Y CB -0.273 38.236 38.460 0.082 0.000 0.976 250 Y HN -0.023 nan 8.280 nan 0.000 0.505 251 L N -0.520 120.799 121.223 0.160 0.000 2.056 251 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 251 L C 2.380 179.179 176.870 -0.119 0.000 1.078 251 L CA 1.278 56.055 54.840 -0.106 0.000 0.749 251 L CB -0.510 41.427 42.059 -0.204 0.000 0.901 251 L HN 0.290 nan 8.230 nan 0.000 0.433 252 I N -0.325 120.216 120.570 -0.048 0.000 2.226 252 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 252 I C 2.503 178.584 176.117 -0.061 0.000 1.100 252 I CA 1.340 62.617 61.300 -0.039 0.000 1.374 252 I CB -0.251 37.743 38.000 -0.010 0.000 1.057 252 I HN 0.302 nan 8.210 nan 0.000 0.413 253 E N 0.664 120.812 120.200 -0.086 0.000 2.077 253 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 253 E C 2.264 178.780 176.600 -0.140 0.000 0.989 253 E CA 1.158 57.492 56.400 -0.111 0.000 0.800 253 E CB -0.137 29.480 29.700 -0.138 0.000 0.746 253 E HN 0.454 nan 8.360 nan 0.000 0.452 254 L N 1.056 122.151 121.223 -0.214 0.000 2.017 254 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 254 L C 2.233 179.068 176.870 -0.058 0.000 1.073 254 L CA 1.056 55.793 54.840 -0.172 0.000 0.745 254 L CB -0.105 41.827 42.059 -0.212 0.000 0.894 254 L HN 0.109 nan 8.230 nan 0.000 0.432 255 I N 0.250 120.789 120.570 -0.052 0.000 2.286 255 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 255 I C 2.211 178.326 176.117 -0.002 0.000 1.115 255 I CA 1.697 62.993 61.300 -0.006 0.000 1.392 255 I CB -1.435 36.562 38.000 -0.004 0.000 1.065 255 I HN 0.450 nan 8.210 nan 0.000 0.418 256 D N 0.912 121.302 120.400 -0.017 0.000 2.097 256 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 256 D C 2.371 178.678 176.300 0.011 0.000 0.989 256 D CA 1.415 55.412 54.000 -0.005 0.000 0.827 256 D CB 0.075 40.865 40.800 -0.017 0.000 0.966 256 D HN 0.183 nan 8.370 nan 0.000 0.456 257 R N -0.331 120.168 120.500 -0.001 0.000 2.092 257 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 257 R C 2.408 178.743 176.300 0.058 0.000 1.119 257 R CA 0.898 57.007 56.100 0.014 0.000 0.970 257 R CB -0.280 30.014 30.300 -0.011 0.000 0.864 257 R HN 0.177 nan 8.270 nan 0.000 0.440 258 V N 1.379 121.339 119.914 0.076 0.000 2.358 258 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 258 V C 1.881 178.108 176.094 0.221 0.000 1.047 258 V CA 2.074 64.466 62.300 0.155 0.000 1.035 258 V CB -0.473 31.429 31.823 0.131 0.000 0.658 258 V HN 0.294 nan 8.190 nan 0.000 0.452 259 D N 0.182 120.656 120.400 0.122 0.000 2.149 259 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 259 D C 1.755 178.153 176.300 0.164 0.000 0.990 259 D CA 1.338 55.416 54.000 0.130 0.000 0.839 259 D CB -0.148 40.685 40.800 0.054 0.000 0.948 259 D HN 0.398 nan 8.370 nan 0.000 0.460 260 D N -0.222 120.245 120.400 0.112 0.000 2.149 260 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 260 D C 2.238 178.600 176.300 0.103 0.000 0.990 260 D CA 0.681 54.732 54.000 0.086 0.000 0.839 260 D CB -0.203 40.626 40.800 0.049 0.000 0.948 260 D HN 0.400 nan 8.370 nan 0.000 0.460 261 I N -0.191 120.461 120.570 0.136 0.000 2.163 261 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 261 I C 2.212 178.407 176.117 0.129 0.000 1.081 261 I CA 0.984 62.345 61.300 0.102 0.000 1.353 261 I CB -0.287 37.765 38.000 0.087 0.000 1.054 261 I HN -0.030 nan 8.210 nan 0.000 0.407 262 Y N 0.541 120.944 120.300 0.172 0.000 2.114 262 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 262 Y C 2.800 178.826 175.900 0.209 0.000 1.143 262 Y CA 1.560 59.810 58.100 0.251 0.000 1.135 262 Y CB -0.474 38.105 38.460 0.197 0.000 0.980 262 Y HN -0.008 nan 8.280 nan 0.000 0.499 263 R N 0.308 120.997 120.500 0.315 0.000 2.127 263 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 263 R C 0.912 177.282 176.300 0.116 0.000 1.134 263 R CA 1.479 57.707 56.100 0.213 0.000 0.975 263 R CB -0.118 30.264 30.300 0.137 0.000 0.865 263 R HN 0.348 nan 8.270 nan 0.000 0.447 264 N N -0.166 118.567 118.700 0.056 0.000 2.270 264 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 264 N C -0.570 174.879 175.510 -0.102 0.000 1.117 264 N CA 0.347 53.392 53.050 -0.008 0.000 0.845 264 N CB 0.986 39.470 38.487 -0.005 0.000 0.980 264 N HN 0.021 nan 8.380 nan 0.000 0.486 265 T N 0.880 115.301 114.554 -0.221 0.000 2.806 265 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 265 T C 0.205 174.545 174.700 -0.599 0.000 0.966 265 T CA -0.514 61.264 62.100 -0.537 0.000 1.060 265 T CB 1.631 69.840 68.868 -1.099 0.000 0.927 265 T HN 0.074 nan 8.240 nan 0.000 0.485 266 A N 3.211 125.788 122.820 -0.404 0.000 2.621 266 A HA 0.337 4.657 4.320 -0.000 0.000 0.329 266 A C 0.745 178.206 177.584 -0.204 0.000 1.458 266 A CA -0.799 51.121 52.037 -0.194 0.000 1.052 266 A CB -0.414 18.537 19.000 -0.082 0.000 1.142 266 A HN 1.119 nan 8.150 nan 0.000 0.523 267 W N 1.048 122.420 121.300 0.121 0.000 2.364 267 W HA -0.173 4.487 4.660 -0.000 0.000 0.281 267 W C 1.311 177.729 176.519 -0.167 0.000 1.219 267 W CA 1.273 58.648 57.345 0.050 0.000 1.220 267 W CB 0.174 29.772 29.460 0.230 0.000 1.127 267 W HN 0.811 nan 8.180 nan 0.000 0.556 268 D N -1.545 118.809 120.400 -0.078 0.000 2.402 268 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 268 D C 0.387 176.579 176.300 -0.181 0.000 1.128 268 D CA 0.138 53.891 54.000 -0.411 0.000 0.833 268 D CB -0.964 39.432 40.800 -0.672 0.000 0.971 268 D HN 0.069 nan 8.370 nan 0.000 0.503 269 N N -0.367 118.277 118.700 -0.093 0.000 2.753 269 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 269 N C 0.333 175.819 175.510 -0.041 0.000 1.097 269 N CA 1.105 54.113 53.050 -0.069 0.000 0.786 269 N CB -1.078 37.366 38.487 -0.072 0.000 1.137 269 N HN 0.586 nan 8.380 nan 0.000 0.566 270 A N -0.358 122.452 122.820 -0.016 0.000 2.597 270 A HA 0.740 5.060 4.320 -0.000 0.000 0.191 270 A C 1.473 179.095 177.584 0.064 0.000 1.336 270 A CA 0.609 52.655 52.037 0.015 0.000 1.516 270 A CB -0.552 18.452 19.000 0.007 0.000 1.849 270 A HN 0.150 nan 8.150 nan 0.000 0.640 271 G N -1.097 107.767 108.800 0.108 0.000 2.939 271 G HA2 0.268 4.228 3.960 -0.000 0.000 0.210 271 G HA3 0.268 4.228 3.960 -0.000 0.000 0.210 271 G C 0.043 175.080 174.900 0.230 0.000 1.160 271 G CA 0.053 45.237 45.100 0.141 0.000 0.770 271 G HN 0.284 nan 8.290 nan 0.000 0.543 272 F N 3.013 123.049 119.950 0.144 0.000 2.679 272 F HA 0.378 4.905 4.527 -0.000 0.000 0.351 272 F C 0.878 176.892 175.800 0.357 0.000 1.279 272 F CA -0.511 57.651 58.000 0.270 0.000 1.227 272 F CB -0.344 38.796 39.000 0.235 0.000 1.623 272 F HN 0.096 nan 8.300 nan 0.000 0.666 273 K N 0.299 120.878 120.400 0.299 0.000 2.399 273 K HA 0.845 5.165 4.320 -0.000 0.000 0.260 273 K C 0.444 177.214 176.600 0.284 0.000 1.049 273 K CA -0.774 55.698 56.287 0.309 0.000 0.890 273 K CB 1.317 33.891 32.500 0.123 0.000 1.430 273 K HN 0.138 nan 8.250 nan 0.000 0.459 274 G N -0.697 108.234 108.800 0.219 0.000 2.157 274 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 274 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 274 G C -0.983 173.937 174.900 0.033 0.000 0.979 274 G CA 0.077 45.219 45.100 0.070 0.000 0.650 274 G HN 0.403 nan 8.290 nan 0.000 0.529 275 Y N 0.865 121.310 120.300 0.241 0.000 2.350 275 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 275 Y C 1.082 177.215 175.900 0.389 0.000 1.006 275 Y CA 0.535 58.840 58.100 0.342 0.000 1.166 275 Y CB 1.671 40.435 38.460 0.507 0.000 1.168 275 Y HN 0.396 nan 8.280 nan 0.000 0.502 276 G N 2.516 111.500 108.800 0.307 0.000 2.846 276 G HA2 0.666 4.626 3.960 -0.000 0.000 0.299 276 G HA3 0.666 4.626 3.960 -0.000 0.000 0.299 276 G C -1.384 173.533 174.900 0.028 0.000 1.242 276 G CA -0.933 44.296 45.100 0.214 0.000 0.800 276 G HN 0.631 nan 8.290 nan 0.000 0.538 277 I N -2.667 117.879 120.570 -0.039 0.000 2.785 277 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 277 I C -1.117 174.965 176.117 -0.059 0.000 1.069 277 I CA -0.986 60.262 61.300 -0.087 0.000 1.045 277 I CB 2.494 40.409 38.000 -0.141 0.000 1.236 277 I HN 0.552 nan 8.210 nan 0.000 0.429 278 Q N 3.616 123.380 119.800 -0.060 0.000 2.320 278 Q HA 0.533 4.873 4.340 -0.000 0.000 0.272 278 Q C -1.622 174.364 176.000 -0.024 0.000 1.023 278 Q CA -0.672 55.108 55.803 -0.037 0.000 0.855 278 Q CB 2.984 31.696 28.738 -0.043 0.000 1.367 278 Q HN 0.757 nan 8.270 nan 0.000 0.406 279 I N 2.959 123.526 120.570 -0.006 0.000 2.618 279 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 279 I C 1.000 177.121 176.117 0.005 0.000 1.146 279 I CA 0.407 61.714 61.300 0.011 0.000 1.425 279 I CB 0.938 38.949 38.000 0.019 0.000 1.383 279 I HN 0.798 nan 8.210 nan 0.000 0.562 280 E N 4.473 124.679 120.200 0.010 0.000 2.162 280 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 280 E C 0.009 176.618 176.600 0.015 0.000 0.953 280 E CA 0.990 57.392 56.400 0.004 0.000 0.849 280 E CB 0.556 30.255 29.700 -0.003 0.000 0.810 280 E HN 0.497 nan 8.360 nan 0.000 0.470 281 Q N -0.089 119.729 119.800 0.030 0.000 2.353 281 Q HA 0.398 4.738 4.340 -0.000 0.000 0.275 281 Q C -1.347 174.689 176.000 0.060 0.000 1.029 281 Q CA -0.464 55.362 55.803 0.038 0.000 0.848 281 Q CB 2.079 30.838 28.738 0.035 0.000 1.390 281 Q HN 0.203 nan 8.270 nan 0.000 0.401 282 I N 2.424 123.029 120.570 0.059 0.000 2.406 282 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 282 I C -0.139 176.026 176.117 0.080 0.000 0.999 282 I CA -0.775 60.569 61.300 0.075 0.000 1.124 282 I CB 1.416 39.452 38.000 0.059 0.000 1.289 282 I HN 0.130 nan 8.210 nan 0.000 0.441 283 R N 6.914 127.478 120.500 0.106 0.000 2.310 283 R HA 0.528 4.868 4.340 -0.000 0.000 0.324 283 R C -0.973 175.394 176.300 0.112 0.000 0.955 283 R CA -0.847 55.318 56.100 0.108 0.000 0.830 283 R CB 2.014 32.401 30.300 0.145 0.000 1.154 283 R HN 0.447 nan 8.270 nan 0.000 0.458 284 I N 5.622 126.232 120.570 0.067 0.000 2.328 284 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 284 I C 0.359 176.451 176.117 -0.043 0.000 1.012 284 I CA -0.685 60.637 61.300 0.037 0.000 1.195 284 I CB 1.144 39.145 38.000 0.002 0.000 1.350 284 I HN 0.372 nan 8.210 nan 0.000 0.464 285 L N 7.172 128.407 121.223 0.020 0.000 2.283 285 L HA 0.310 4.650 4.340 -0.000 0.000 0.287 285 L C 1.327 178.117 176.870 -0.134 0.000 1.073 285 L CA -0.306 54.534 54.840 -0.001 0.000 0.822 285 L CB 0.518 42.654 42.059 0.128 0.000 1.186 285 L HN 0.529 nan 8.230 nan 0.000 0.436 286 K N 1.289 121.500 120.400 -0.316 0.000 2.400 286 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 286 K C 0.444 177.010 176.600 -0.056 0.000 1.033 286 K CA 0.201 56.159 56.287 -0.548 0.000 1.021 286 K CB 0.310 32.424 32.500 -0.643 0.000 0.808 286 K HN 0.695 nan 8.250 nan 0.000 0.505 287 S N 0.295 115.992 115.700 -0.004 0.000 2.579 287 S HA 0.419 4.889 4.470 -0.000 0.000 0.272 287 S C -3.042 171.495 174.600 -0.105 0.000 1.141 287 S CA -1.760 56.446 58.200 0.011 0.000 0.843 287 S CB 2.190 65.374 63.200 -0.027 0.000 1.122 287 S HN -0.205 nan 8.310 nan 0.000 0.468 288 P HA 0.132 nan 4.420 nan 0.000 0.268 288 P C -0.944 176.194 177.300 -0.270 0.000 1.208 288 P CA -0.055 62.678 63.100 -0.611 0.000 0.777 288 P CB 0.308 31.600 31.700 -0.680 0.000 0.875 289 Q N 1.760 121.424 119.800 -0.228 0.000 2.294 289 Q HA 0.118 4.458 4.340 -0.000 0.000 0.257 289 Q C -0.254 175.645 176.000 -0.168 0.000 0.955 289 Q CA 0.163 55.818 55.803 -0.248 0.000 0.936 289 Q CB 0.127 28.574 28.738 -0.486 0.000 1.188 289 Q HN 0.286 nan 8.270 nan 0.000 0.420 290 E N 2.140 122.257 120.200 -0.139 0.000 2.360 290 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 290 E C -0.901 175.657 176.600 -0.070 0.000 1.022 290 E CA -0.148 56.201 56.400 -0.084 0.000 0.887 290 E CB 1.249 30.909 29.700 -0.066 0.000 0.990 290 E HN 0.370 nan 8.360 nan 0.000 0.426 291 V N 3.542 123.437 119.914 -0.031 0.000 2.823 291 V HA 0.202 4.322 4.120 -0.000 0.000 0.312 291 V C -0.228 175.864 176.094 -0.003 0.000 1.072 291 V CA -0.884 61.412 62.300 -0.008 0.000 0.937 291 V CB 2.192 34.028 31.823 0.022 0.000 1.013 291 V HN 0.617 nan 8.190 nan 0.000 0.430 292 K N 4.618 125.019 120.400 0.002 0.000 2.126 292 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 292 K C -2.610 173.992 176.600 0.004 0.000 1.007 292 K CA -1.571 54.717 56.287 0.002 0.000 0.928 292 K CB 0.621 33.123 32.500 0.004 0.000 1.013 292 K HN 0.364 nan 8.250 nan 0.000 0.473 293 P HA -0.118 nan 4.420 nan 0.000 0.263 293 P C 0.636 177.939 177.300 0.005 0.000 1.175 293 P CA 1.233 64.336 63.100 0.005 0.000 0.761 293 P CB 0.491 32.194 31.700 0.005 0.000 0.794 294 G N 2.240 111.044 108.800 0.006 0.000 2.284 294 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.230 294 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.230 294 G C 0.056 174.950 174.900 -0.010 0.000 1.021 294 G CA 0.423 45.526 45.100 0.005 0.000 0.619 294 G HN 0.774 nan 8.290 nan 0.000 0.510 295 E N 0.839 121.030 120.200 -0.015 0.000 2.243 295 E HA 0.762 5.112 4.350 -0.000 0.000 0.260 295 E C -0.123 176.449 176.600 -0.047 0.000 0.985 295 E CA -1.007 55.373 56.400 -0.034 0.000 0.858 295 E CB 1.507 31.204 29.700 -0.004 0.000 1.210 295 E HN 0.440 nan 8.360 nan 0.000 0.411 296 K N 0.759 121.118 120.400 -0.068 0.000 2.480 296 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 296 K C -1.653 175.031 176.600 0.140 0.000 0.990 296 K CA -0.918 55.352 56.287 -0.029 0.000 0.857 296 K CB 2.041 34.367 32.500 -0.290 0.000 1.384 296 K HN 0.791 nan 8.250 nan 0.000 0.446 297 H N -0.102 119.065 119.070 0.163 0.000 2.974 297 H HA 0.190 4.745 4.556 -0.000 0.000 0.366 297 H C 0.172 175.663 175.328 0.271 0.000 1.155 297 H CA -0.714 55.432 56.048 0.164 0.000 1.186 297 H CB 1.152 30.936 29.762 0.035 0.000 1.799 297 H HN 0.681 nan 8.280 nan 0.000 0.541 298 Y N 2.407 122.615 120.300 -0.155 0.000 2.384 298 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 298 Y C 1.085 177.064 175.900 0.132 0.000 1.152 298 Y CA 1.540 59.539 58.100 -0.168 0.000 1.258 298 Y CB -0.300 38.043 38.460 -0.195 0.000 0.979 298 Y HN 0.501 nan 8.280 nan 0.000 0.549 299 N N 0.849 119.491 118.700 -0.096 0.000 2.235 299 N HA 0.096 4.836 4.740 -0.000 0.000 0.209 299 N C 0.172 175.827 175.510 0.241 0.000 1.122 299 N CA -0.113 53.016 53.050 0.131 0.000 0.845 299 N CB -0.192 38.247 38.487 -0.080 0.000 1.004 299 N HN 0.542 nan 8.380 nan 0.000 0.499 300 M N -1.646 118.146 119.600 0.321 0.000 2.207 300 M HA 0.304 4.784 4.480 -0.000 0.000 0.311 300 M C 1.168 177.615 176.300 0.246 0.000 1.127 300 M CA 0.168 55.590 55.300 0.203 0.000 1.181 300 M CB 0.785 33.529 32.600 0.240 0.000 1.409 300 M HN -0.070 nan 8.290 nan 0.000 0.461 301 A N 1.716 124.590 122.820 0.090 0.000 1.929 301 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 301 A C 1.000 178.732 177.584 0.248 0.000 1.176 301 A CA 1.321 53.456 52.037 0.163 0.000 0.628 301 A CB -0.491 18.540 19.000 0.052 0.000 0.816 301 A HN 0.868 nan 8.150 nan 0.000 0.444 302 K N 0.036 120.534 120.400 0.164 0.000 2.098 302 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 302 K C -0.577 176.049 176.600 0.043 0.000 0.999 302 K CA -0.403 55.941 56.287 0.095 0.000 0.924 302 K CB 0.810 33.325 32.500 0.025 0.000 1.028 302 K HN 0.008 nan 8.250 nan 0.000 0.466 303 S N 0.609 116.276 115.700 -0.056 0.000 2.601 303 S HA 0.207 4.677 4.470 -0.000 0.000 0.271 303 S C -1.185 173.086 174.600 -0.548 0.000 1.305 303 S CA -0.603 57.428 58.200 -0.282 0.000 1.022 303 S CB 0.134 63.293 63.200 -0.068 0.000 0.940 303 S HN 0.567 nan 8.310 nan 0.000 0.525 304 Y N 3.310 122.843 120.300 -1.278 0.000 2.492 304 Y HA 0.468 5.018 4.550 -0.000 0.000 0.346 304 Y C -2.317 173.305 175.900 -0.463 0.000 0.997 304 Y CA -2.150 55.376 58.100 -0.957 0.000 1.025 304 Y CB 2.189 39.750 38.460 -1.498 0.000 1.263 304 Y HN 0.399 nan 8.280 nan 0.000 0.454 305 P HA 0.103 nan 4.420 nan 0.000 0.255 305 P C -0.934 176.075 177.300 -0.486 0.000 1.248 305 P CA 0.516 62.910 63.100 -1.176 0.000 0.807 305 P CB 0.413 31.416 31.700 -1.163 0.000 1.150 306 N N 0.950 119.466 118.700 -0.306 0.000 2.609 306 N HA 0.059 4.799 4.740 -0.000 0.000 0.234 306 N C 1.074 176.504 175.510 -0.132 0.000 1.001 306 N CA -0.308 52.639 53.050 -0.171 0.000 0.926 306 N CB 0.569 38.990 38.487 -0.109 0.000 1.130 306 N HN 0.160 nan 8.380 nan 0.000 0.510 307 E N 1.382 121.513 120.200 -0.115 0.000 2.204 307 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 307 E C 0.952 177.528 176.600 -0.040 0.000 0.989 307 E CA 0.827 57.182 56.400 -0.076 0.000 0.824 307 E CB -0.010 29.658 29.700 -0.053 0.000 0.756 307 E HN 0.566 nan 8.360 nan 0.000 0.477 308 E N 2.358 122.535 120.200 -0.039 0.000 2.409 308 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 308 E C 0.565 177.154 176.600 -0.017 0.000 1.024 308 E CA 0.669 57.055 56.400 -0.022 0.000 0.861 308 E CB -0.078 29.609 29.700 -0.023 0.000 0.788 308 E HN 0.213 nan 8.360 nan 0.000 0.521 309 K N 0.710 121.097 120.400 -0.022 0.000 2.087 309 K HA 0.045 4.365 4.320 -0.000 0.000 0.255 309 K C 0.294 176.891 176.600 -0.006 0.000 0.988 309 K CA -0.023 56.257 56.287 -0.012 0.000 0.915 309 K CB 1.302 33.798 32.500 -0.007 0.000 1.043 309 K HN -0.203 nan 8.250 nan 0.000 0.457 310 D N 0.583 120.973 120.400 -0.016 0.000 2.178 310 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 310 D C -0.300 175.988 176.300 -0.019 0.000 0.974 310 D CA 1.042 55.021 54.000 -0.034 0.000 0.841 310 D CB 0.339 41.089 40.800 -0.085 0.000 0.953 310 D HN 0.509 nan 8.370 nan 0.000 0.478 311 A N -1.439 121.387 122.820 0.011 0.000 2.530 311 A HA 0.552 4.872 4.320 -0.000 0.000 0.288 311 A C -1.354 176.396 177.584 0.277 0.000 1.172 311 A CA -0.868 51.228 52.037 0.098 0.000 0.733 311 A CB 0.294 19.206 19.000 -0.146 0.000 1.320 311 A HN 0.176 nan 8.150 nan 0.000 0.419 312 W N 0.427 121.837 121.300 0.183 0.000 2.030 312 W HA 0.351 5.011 4.660 -0.000 0.000 0.360 312 W C 0.626 177.301 176.519 0.259 0.000 1.370 312 W CA 0.406 57.893 57.345 0.238 0.000 1.433 312 W CB 0.358 29.998 29.460 0.300 0.000 1.204 312 W HN 0.654 nan 8.180 nan 0.000 0.649 313 D N 0.914 121.587 120.400 0.455 0.000 2.325 313 D HA -0.033 4.607 4.640 -0.000 0.000 0.251 313 D C 1.068 177.500 176.300 0.219 0.000 1.196 313 D CA -0.052 54.096 54.000 0.246 0.000 0.866 313 D CB 1.707 42.596 40.800 0.148 0.000 1.101 313 D HN 0.290 nan 8.370 nan 0.000 0.476 314 V N 5.241 125.127 119.914 -0.047 0.000 2.380 314 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 314 V C 2.159 178.123 176.094 -0.218 0.000 1.063 314 V CA 2.043 64.091 62.300 -0.421 0.000 1.055 314 V CB -0.223 31.016 31.823 -0.975 0.000 0.657 314 V HN 0.583 nan 8.190 nan 0.000 0.455 315 K N -0.836 119.499 120.400 -0.109 0.000 2.026 315 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 315 K C 2.166 178.791 176.600 0.042 0.000 1.048 315 K CA 2.004 58.255 56.287 -0.061 0.000 0.929 315 K CB -0.307 32.178 32.500 -0.024 0.000 0.713 315 K HN 0.422 nan 8.250 nan 0.000 0.439 316 M N 0.391 120.083 119.600 0.152 0.000 2.229 316 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 316 M C 2.116 178.585 176.300 0.282 0.000 1.063 316 M CA 0.960 56.433 55.300 0.289 0.000 1.114 316 M CB -0.143 32.734 32.600 0.462 0.000 1.387 316 M HN 0.125 nan 8.290 nan 0.000 0.420 317 L N 0.382 121.711 121.223 0.178 0.000 2.056 317 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 317 L C 2.077 178.846 176.870 -0.168 0.000 1.078 317 L CA 1.580 56.277 54.840 -0.238 0.000 0.749 317 L CB -0.730 41.140 42.059 -0.315 0.000 0.901 317 L HN 0.211 nan 8.230 nan 0.000 0.433 318 L N -0.260 120.905 121.223 -0.097 0.000 2.046 318 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 318 L C 2.356 179.298 176.870 0.120 0.000 1.077 318 L CA 1.781 56.595 54.840 -0.044 0.000 0.747 318 L CB -0.732 41.217 42.059 -0.182 0.000 0.896 318 L HN 0.419 nan 8.230 nan 0.000 0.432 319 E N -1.108 119.174 120.200 0.136 0.000 2.106 319 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 319 E C 2.098 178.792 176.600 0.156 0.000 0.984 319 E CA 1.081 57.596 56.400 0.191 0.000 0.806 319 E CB -0.092 29.714 29.700 0.177 0.000 0.750 319 E HN 0.489 nan 8.360 nan 0.000 0.458 320 Q N 0.528 120.396 119.800 0.113 0.000 2.079 320 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 320 Q C 1.807 177.889 176.000 0.137 0.000 0.974 320 Q CA 1.248 57.113 55.803 0.104 0.000 0.840 320 Q CB -0.384 28.387 28.738 0.055 0.000 0.898 320 Q HN 0.271 nan 8.270 nan 0.000 0.430 321 F N 0.349 120.210 119.950 -0.148 0.000 2.069 321 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 321 F C 2.084 177.770 175.800 -0.190 0.000 1.113 321 F CA 2.011 59.772 58.000 -0.399 0.000 1.214 321 F CB -0.796 37.880 39.000 -0.541 0.000 0.978 321 F HN 0.043 nan 8.300 nan 0.000 0.474 322 S N 0.436 116.030 115.700 -0.177 0.000 2.370 322 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 322 S C 1.858 176.394 174.600 -0.107 0.000 1.033 322 S CA 1.481 59.559 58.200 -0.203 0.000 1.011 322 S CB -1.049 62.166 63.200 0.025 0.000 0.852 322 S HN 0.544 nan 8.310 nan 0.000 0.457 323 F N 2.783 122.667 119.950 -0.111 0.000 2.102 323 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 323 F C 1.840 177.604 175.800 -0.060 0.000 1.105 323 F CA 1.549 59.510 58.000 -0.065 0.000 1.239 323 F CB -0.354 38.631 39.000 -0.026 0.000 0.991 323 F HN 0.072 nan 8.300 nan 0.000 0.474 324 D N 0.125 120.648 120.400 0.205 0.000 2.183 324 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 324 D C 1.962 178.267 176.300 0.009 0.000 0.969 324 D CA 1.125 55.220 54.000 0.158 0.000 0.842 324 D CB -0.153 40.793 40.800 0.243 0.000 0.957 324 D HN 0.367 nan 8.370 nan 0.000 0.484 325 I N 0.328 120.779 120.570 -0.198 0.000 3.883 325 I HA 0.131 4.301 4.170 -0.000 0.000 0.326 325 I C 1.877 177.872 176.117 -0.204 0.000 1.283 325 I CA -0.039 61.109 61.300 -0.253 0.000 1.161 325 I CB -0.076 37.528 38.000 -0.660 0.000 1.012 325 I HN -0.175 nan 8.210 nan 0.000 0.421 326 A N 0.369 123.087 122.820 -0.169 0.000 1.909 326 A HA -0.365 3.955 4.320 -0.000 0.000 0.221 326 A C 2.296 179.883 177.584 0.005 0.000 1.223 326 A CA 2.479 54.496 52.037 -0.033 0.000 0.658 326 A CB -0.908 18.034 19.000 -0.097 0.000 0.831 326 A HN 0.586 nan 8.150 nan 0.000 0.462 327 E N -1.007 119.170 120.200 -0.039 0.000 2.130 327 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 327 E C 1.758 178.314 176.600 -0.073 0.000 0.998 327 E CA 1.512 57.891 56.400 -0.035 0.000 0.806 327 E CB -0.014 29.668 29.700 -0.030 0.000 0.738 327 E HN 0.638 nan 8.360 nan 0.000 0.459 328 E N -0.361 119.791 120.200 -0.080 0.000 2.216 328 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 328 E C 1.871 178.393 176.600 -0.130 0.000 0.973 328 E CA 0.775 57.126 56.400 -0.082 0.000 0.851 328 E CB -0.151 29.526 29.700 -0.039 0.000 0.804 328 E HN 0.321 nan 8.360 nan 0.000 0.477 329 A N 1.837 124.557 122.820 -0.167 0.000 2.019 329 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 329 A C 2.334 179.709 177.584 -0.348 0.000 1.164 329 A CA 1.860 53.780 52.037 -0.194 0.000 0.644 329 A CB -0.588 18.316 19.000 -0.160 0.000 0.805 329 A HN 0.288 nan 8.150 nan 0.000 0.449 330 S N -0.351 115.016 115.700 -0.554 0.000 2.507 330 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 330 S C 1.424 175.777 174.600 -0.412 0.000 0.988 330 S CA 1.266 58.940 58.200 -0.878 0.000 0.944 330 S CB -0.241 62.407 63.200 -0.920 0.000 0.762 330 S HN 0.660 nan 8.310 nan 0.000 0.526 331 K N 0.801 121.053 120.400 -0.246 0.000 2.361 331 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 331 K C 0.475 177.013 176.600 -0.104 0.000 1.032 331 K CA 0.322 56.524 56.287 -0.142 0.000 1.048 331 K CB 0.688 33.132 32.500 -0.095 0.000 0.842 331 K HN 0.487 nan 8.250 nan 0.000 0.526 332 V N -2.935 116.913 119.914 -0.110 0.000 3.103 332 V HA 0.221 4.341 4.120 -0.000 0.000 0.318 332 V C 1.247 177.306 176.094 -0.058 0.000 1.114 332 V CA -1.256 61.005 62.300 -0.065 0.000 1.020 332 V CB 1.301 33.101 31.823 -0.038 0.000 1.085 332 V HN 0.160 nan 8.190 nan 0.000 0.446 333 c N 1.377 119.956 118.600 -0.035 0.000 2.453 333 c HA 0.323 4.893 4.570 -0.000 0.000 0.277 333 c C 0.640 174.722 174.090 -0.013 0.000 1.262 333 c CA 0.756 57.074 56.329 -0.018 0.000 1.718 333 c CB -1.341 41.141 42.510 -0.047 0.000 2.031 333 c HN 0.700 nan 8.230 nan 0.000 0.480 334 L N -0.075 121.149 121.223 0.002 0.000 2.465 334 L HA 0.641 4.981 4.340 -0.000 0.000 0.257 334 L C -0.665 176.256 176.870 0.085 0.000 0.988 334 L CA -0.363 54.509 54.840 0.053 0.000 0.827 334 L CB 1.838 43.948 42.059 0.085 0.000 1.397 334 L HN 0.155 nan 8.230 nan 0.000 0.410 335 A N 0.507 123.405 122.820 0.130 0.000 2.343 335 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 335 A C -1.631 176.145 177.584 0.320 0.000 1.104 335 A CA -0.311 51.839 52.037 0.187 0.000 0.768 335 A CB 0.981 20.023 19.000 0.070 0.000 1.213 335 A HN 0.797 nan 8.150 nan 0.000 0.456 336 H N 1.211 120.393 119.070 0.188 0.000 2.667 336 H HA 0.583 5.139 4.556 -0.000 0.000 0.353 336 H C -1.389 173.806 175.328 -0.221 0.000 1.072 336 H CA -0.473 55.563 56.048 -0.021 0.000 1.214 336 H CB 1.441 31.144 29.762 -0.097 0.000 1.600 336 H HN 0.672 nan 8.280 nan 0.000 0.527 337 L N 5.361 126.019 121.223 -0.942 0.000 2.295 337 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 337 L C -1.698 174.713 176.870 -0.764 0.000 1.035 337 L CA -0.087 54.172 54.840 -0.969 0.000 0.806 337 L CB 0.131 41.148 42.059 -1.737 0.000 1.214 337 L HN 0.525 nan 8.230 nan 0.000 0.426 338 F N 3.802 123.557 119.950 -0.325 0.000 2.426 338 F HA 0.650 5.177 4.527 -0.000 0.000 0.348 338 F C 0.595 176.303 175.800 -0.152 0.000 1.124 338 F CA -0.233 57.587 58.000 -0.301 0.000 1.008 338 F CB 2.032 40.599 39.000 -0.720 0.000 1.139 338 F HN 0.590 nan 8.300 nan 0.000 0.452 339 T N 1.928 116.621 114.554 0.232 0.000 2.742 339 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 339 T C -2.106 172.858 174.700 0.441 0.000 1.025 339 T CA -0.476 61.810 62.100 0.310 0.000 1.020 339 T CB 1.145 70.071 68.868 0.096 0.000 1.317 339 T HN 0.421 nan 8.240 nan 0.000 0.538 340 Y N 2.332 122.692 120.300 0.100 0.000 2.541 340 Y HA 0.458 5.008 4.550 -0.000 0.000 0.350 340 Y C -0.853 174.932 175.900 -0.192 0.000 1.075 340 Y CA -0.466 57.614 58.100 -0.033 0.000 1.302 340 Y CB 0.399 38.832 38.460 -0.045 0.000 1.094 340 Y HN 0.698 nan 8.280 nan 0.000 0.579 341 Q N 2.087 121.599 119.800 -0.479 0.000 2.353 341 Q HA 0.308 4.648 4.340 -0.000 0.000 0.275 341 Q C -1.850 173.697 176.000 -0.755 0.000 1.029 341 Q CA -1.086 54.383 55.803 -0.556 0.000 0.848 341 Q CB 2.160 30.641 28.738 -0.428 0.000 1.390 341 Q HN 0.332 nan 8.270 nan 0.000 0.401 342 D N 2.468 122.544 120.400 -0.540 0.000 2.470 342 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 342 D C -0.898 175.209 176.300 -0.323 0.000 1.196 342 D CA -0.131 53.609 54.000 -0.434 0.000 0.979 342 D CB -0.123 40.496 40.800 -0.301 0.000 1.059 342 D HN 0.259 nan 8.370 nan 0.000 0.515 343 F N 1.678 121.544 119.950 -0.140 0.000 2.553 343 F HA 0.060 4.587 4.527 -0.000 0.000 0.356 343 F C 1.519 177.240 175.800 -0.132 0.000 1.142 343 F CA -0.249 57.694 58.000 -0.094 0.000 1.322 343 F CB 0.291 39.243 39.000 -0.079 0.000 1.126 343 F HN 0.163 nan 8.300 nan 0.000 0.599 344 D N 2.478 122.954 120.400 0.127 0.000 2.400 344 D HA 0.082 4.722 4.640 -0.000 0.000 0.238 344 D C 0.802 177.110 176.300 0.012 0.000 1.157 344 D CA 0.478 54.499 54.000 0.035 0.000 0.889 344 D CB 0.353 41.182 40.800 0.048 0.000 1.199 344 D HN 0.558 nan 8.370 nan 0.000 0.436 345 M N 0.486 120.089 119.600 0.005 0.000 2.653 345 M HA -0.253 4.227 4.480 -0.000 0.000 0.203 345 M C 0.930 177.238 176.300 0.013 0.000 0.502 345 M CA 0.753 56.079 55.300 0.043 0.000 0.601 345 M CB -1.823 30.804 32.600 0.044 0.000 2.228 345 M HN 0.771 nan 8.290 nan 0.000 0.711 346 G N -0.493 108.188 108.800 -0.198 0.000 2.168 346 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 346 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 346 G C 0.048 174.903 174.900 -0.074 0.000 0.997 346 G CA 0.643 45.579 45.100 -0.274 0.000 0.708 346 G HN 0.554 nan 8.290 nan 0.000 0.520 347 T N 0.476 115.021 114.554 -0.014 0.000 2.888 347 T HA 0.398 4.748 4.350 -0.000 0.000 0.301 347 T C 1.811 176.583 174.700 0.121 0.000 1.001 347 T CA 0.380 62.495 62.100 0.024 0.000 1.147 347 T CB 1.103 69.950 68.868 -0.035 0.000 0.931 347 T HN 0.252 nan 8.240 nan 0.000 0.541 348 L N 2.132 123.403 121.223 0.080 0.000 2.470 348 L HA 0.419 4.759 4.340 -0.000 0.000 0.219 348 L C 1.369 178.334 176.870 0.158 0.000 1.071 348 L CA -0.001 54.919 54.840 0.133 0.000 0.850 348 L CB 0.115 42.216 42.059 0.070 0.000 1.040 348 L HN 0.796 nan 8.230 nan 0.000 0.475 349 G N -0.522 108.301 108.800 0.038 0.000 2.548 349 G HA2 0.554 4.514 3.960 -0.000 0.000 0.301 349 G HA3 0.554 4.514 3.960 -0.000 0.000 0.301 349 G C -2.429 172.411 174.900 -0.100 0.000 1.349 349 G CA -0.338 44.751 45.100 -0.018 0.000 0.792 349 G HN -0.200 nan 8.290 nan 0.000 0.481 350 L N -0.766 120.385 121.223 -0.121 0.000 2.612 350 L HA 0.903 5.243 4.340 -0.000 0.000 0.256 350 L C -0.791 175.987 176.870 -0.154 0.000 0.949 350 L CA 0.119 54.868 54.840 -0.151 0.000 0.867 350 L CB 1.876 43.759 42.059 -0.293 0.000 1.417 350 L HN 1.920 nan 8.230 nan 0.000 0.414 351 A N 2.244 124.972 122.820 -0.154 0.000 2.604 351 A HA 0.696 5.016 4.320 -0.000 0.000 0.295 351 A C -2.125 175.315 177.584 -0.239 0.000 1.067 351 A CA -0.478 51.476 52.037 -0.138 0.000 0.683 351 A CB 0.873 19.957 19.000 0.140 0.000 1.281 351 A HN 0.502 nan 8.150 nan 0.000 0.407 352 Y N 0.655 120.961 120.300 0.009 0.000 2.319 352 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 352 Y C 0.716 176.612 175.900 -0.008 0.000 1.133 352 Y CA -0.109 57.970 58.100 -0.034 0.000 1.265 352 Y CB 1.090 39.527 38.460 -0.038 0.000 1.218 352 Y HN 0.390 nan 8.280 nan 0.000 0.508 353 V N 4.209 124.177 119.914 0.090 0.000 2.488 353 V HA 0.370 4.490 4.120 -0.000 0.000 0.277 353 V C 0.812 176.940 176.094 0.057 0.000 1.046 353 V CA -0.443 61.891 62.300 0.057 0.000 0.986 353 V CB 0.530 32.335 31.823 -0.029 0.000 0.989 353 V HN 0.968 nan 8.190 nan 0.000 0.475 354 G N 3.427 112.260 108.800 0.055 0.000 2.547 354 G HA2 0.665 4.624 3.960 -0.000 0.000 0.291 354 G HA3 0.665 4.624 3.960 -0.000 0.000 0.291 354 G C -0.226 174.654 174.900 -0.033 0.000 1.211 354 G CA 0.229 45.329 45.100 -0.000 0.000 0.950 354 G HN 1.114 nan 8.290 nan 0.000 0.504 355 S N -0.879 114.778 115.700 -0.071 0.000 2.567 355 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 355 S C -2.442 172.085 174.600 -0.122 0.000 1.152 355 S CA -0.704 57.443 58.200 -0.087 0.000 0.835 355 S CB 2.222 65.381 63.200 -0.069 0.000 1.115 355 S HN 0.344 nan 8.310 nan 0.000 0.459 356 P HA 0.011 nan 4.420 nan 0.000 0.229 356 P C -0.001 177.219 177.300 -0.134 0.000 1.160 356 P CA 0.265 63.269 63.100 -0.160 0.000 0.777 356 P CB -0.069 31.526 31.700 -0.175 0.000 0.814 357 R N 0.353 120.785 120.500 -0.112 0.000 2.502 357 R HA 0.201 4.541 4.340 -0.000 0.000 0.292 357 R C 1.676 177.907 176.300 -0.114 0.000 0.998 357 R CA 0.141 56.179 56.100 -0.103 0.000 1.056 357 R CB 0.186 30.432 30.300 -0.090 0.000 0.939 357 R HN 0.035 nan 8.270 nan 0.000 0.411 358 A N 3.777 126.533 122.820 -0.106 0.000 1.917 358 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 358 A C 1.450 178.954 177.584 -0.133 0.000 1.182 358 A CA 1.373 53.346 52.037 -0.106 0.000 0.633 358 A CB -0.172 18.777 19.000 -0.086 0.000 0.819 358 A HN 0.746 nan 8.150 nan 0.000 0.448 359 N N 0.550 119.163 118.700 -0.144 0.000 2.378 359 N HA 0.047 4.787 4.740 -0.000 0.000 0.243 359 N C -0.207 175.125 175.510 -0.296 0.000 1.137 359 N CA 0.512 53.431 53.050 -0.217 0.000 0.862 359 N CB 0.019 38.417 38.487 -0.149 0.000 1.116 359 N HN 0.526 nan 8.380 nan 0.000 0.499 360 S N -0.175 115.383 115.700 -0.235 0.000 2.565 360 S HA 0.185 4.655 4.470 -0.000 0.000 0.274 360 S C 0.392 174.841 174.600 -0.253 0.000 1.309 360 S CA -0.309 57.778 58.200 -0.189 0.000 1.043 360 S CB 1.022 64.153 63.200 -0.115 0.000 0.939 360 S HN 0.215 nan 8.310 nan 0.000 0.504 361 H N 2.178 121.201 119.070 -0.079 0.000 2.550 361 H HA 0.432 4.988 4.556 -0.000 0.000 0.304 361 H C 0.730 175.932 175.328 -0.210 0.000 1.086 361 H CA 0.316 56.286 56.048 -0.130 0.000 1.089 361 H CB 0.022 29.684 29.762 -0.165 0.000 1.528 361 H HN 0.888 nan 8.280 nan 0.000 0.539 362 G N -1.882 106.892 108.800 -0.043 0.000 2.660 362 G HA2 0.477 4.437 3.960 -0.000 0.000 0.290 362 G HA3 0.477 4.437 3.960 -0.000 0.000 0.290 362 G C -0.147 174.764 174.900 0.018 0.000 1.432 362 G CA -0.067 45.007 45.100 -0.044 0.000 0.807 362 G HN 0.449 nan 8.290 nan 0.000 0.485 363 G N -1.729 107.121 108.800 0.082 0.000 2.632 363 G HA2 0.240 4.200 3.960 -0.000 0.000 0.224 363 G HA3 0.240 4.200 3.960 -0.000 0.000 0.224 363 G C 0.485 175.393 174.900 0.012 0.000 1.341 363 G CA 0.337 45.477 45.100 0.065 0.000 0.880 363 G HN 2.252 nan 8.290 nan 0.000 0.566 364 V N -2.608 117.268 119.914 -0.063 0.000 2.814 364 V HA 0.342 4.462 4.120 -0.000 0.000 0.307 364 V C 1.319 177.380 176.094 -0.057 0.000 1.089 364 V CA 0.045 62.284 62.300 -0.102 0.000 1.212 364 V CB -0.537 31.141 31.823 -0.241 0.000 0.912 364 V HN 2.483 nan 8.190 nan 0.000 0.497 365 c N 4.674 123.263 118.600 -0.017 0.000 0.923 365 c HA -0.056 4.514 4.570 -0.000 0.000 0.148 365 c C -1.611 172.488 174.090 0.016 0.000 0.362 365 c CA -0.439 55.886 56.329 -0.008 0.000 2.023 365 c CB -1.705 40.784 42.510 -0.035 0.000 2.784 365 c HN 1.144 nan 8.230 nan 0.000 0.900 366 P HA 0.297 nan 4.420 nan 0.000 0.271 366 P C -0.748 176.687 177.300 0.225 0.000 1.226 366 P CA 0.575 63.724 63.100 0.081 0.000 0.765 366 P CB 0.700 32.265 31.700 -0.226 0.000 0.835 367 K N 3.143 123.762 120.400 0.365 0.000 2.664 367 K HA 0.482 4.802 4.320 -0.000 0.000 0.234 367 K C -0.353 176.405 176.600 0.263 0.000 0.980 367 K CA -0.694 55.755 56.287 0.270 0.000 0.996 367 K CB 0.845 33.410 32.500 0.108 0.000 1.190 367 K HN 0.505 nan 8.250 nan 0.000 0.479 368 A N 3.356 126.261 122.820 0.142 0.000 2.622 368 A HA -0.102 4.218 4.320 -0.000 0.000 0.236 368 A C -0.935 176.608 177.584 -0.068 0.000 1.003 368 A CA 0.943 52.817 52.037 -0.272 0.000 0.781 368 A CB -0.308 18.634 19.000 -0.097 0.000 0.902 368 A HN 0.739 nan 8.150 nan 0.000 0.496 369 Y N 2.843 122.894 120.300 -0.414 0.000 2.315 369 Y HA 0.438 4.988 4.550 -0.000 0.000 0.324 369 Y C -0.748 174.983 175.900 -0.281 0.000 1.062 369 Y CA -1.102 56.734 58.100 -0.440 0.000 1.159 369 Y CB 0.678 38.791 38.460 -0.578 0.000 1.145 369 Y HN 0.751 nan 8.280 nan 0.000 0.442 370 Y N 4.577 124.434 120.300 -0.738 0.000 2.717 370 Y HA 0.233 4.782 4.550 -0.000 0.000 0.330 370 Y C 0.121 175.599 175.900 -0.703 0.000 1.217 370 Y CA 0.846 58.600 58.100 -0.576 0.000 1.506 370 Y CB 0.832 39.047 38.460 -0.409 0.000 1.268 370 Y HN 0.615 nan 8.280 nan 0.000 0.561 371 S N 8.498 123.614 115.700 -0.973 0.000 2.474 371 S HA 0.354 4.824 4.470 -0.000 0.000 0.320 371 S C -1.776 172.318 174.600 -0.843 0.000 1.067 371 S CA -1.734 56.083 58.200 -0.638 0.000 1.127 371 S CB 0.749 63.834 63.200 -0.193 0.000 0.971 371 S HN 0.610 nan 8.310 nan 0.000 0.472 372 P HA -0.152 nan 4.420 nan 0.000 0.215 372 P C 1.542 178.731 177.300 -0.186 0.000 1.163 372 P CA 0.733 63.635 63.100 -0.329 0.000 0.894 372 P CB 0.110 31.761 31.700 -0.082 0.000 0.791 373 V N -0.597 119.241 119.914 -0.127 0.000 2.626 373 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 373 V C 1.982 178.043 176.094 -0.055 0.000 1.067 373 V CA 2.502 64.758 62.300 -0.072 0.000 1.081 373 V CB -1.266 30.518 31.823 -0.065 0.000 0.686 373 V HN 0.178 nan 8.190 nan 0.000 0.468 374 G N -1.444 107.348 108.800 -0.014 0.000 2.744 374 G HA2 0.024 3.984 3.960 -0.000 0.000 0.211 374 G HA3 0.024 3.984 3.960 -0.000 0.000 0.211 374 G C 0.623 175.593 174.900 0.115 0.000 1.146 374 G CA 0.163 45.425 45.100 0.270 0.000 0.787 374 G HN 0.402 nan 8.290 nan 0.000 0.534 375 K N -0.209 120.119 120.400 -0.120 0.000 3.162 375 K HA -0.172 4.148 4.320 -0.000 0.000 0.268 375 K C 0.055 176.641 176.600 -0.024 0.000 1.062 375 K CA 1.535 57.783 56.287 -0.064 0.000 0.769 375 K CB -2.211 30.322 32.500 0.055 0.000 1.274 375 K HN 0.860 nan 8.250 nan 0.000 0.478 376 K N -1.848 118.439 120.400 -0.188 0.000 2.711 376 K HA 0.361 4.681 4.320 -0.000 0.000 0.294 376 K C -1.238 175.255 176.600 -0.178 0.000 1.037 376 K CA -1.039 55.195 56.287 -0.087 0.000 0.858 376 K CB 0.773 33.196 32.500 -0.128 0.000 1.521 376 K HN -0.156 nan 8.250 nan 0.000 0.386 377 N N 1.217 119.849 118.700 -0.114 0.000 2.514 377 N HA 0.453 5.193 4.740 -0.000 0.000 0.277 377 N C -0.341 174.965 175.510 -0.339 0.000 1.126 377 N CA -0.343 52.576 53.050 -0.217 0.000 0.978 377 N CB 0.654 39.024 38.487 -0.196 0.000 1.106 377 N HN 0.604 nan 8.380 nan 0.000 0.461 378 I N -1.495 118.833 120.570 -0.403 0.000 3.206 378 I HA 0.623 4.793 4.170 -0.000 0.000 0.313 378 I C -1.329 174.443 176.117 -0.575 0.000 1.103 378 I CA -0.939 60.153 61.300 -0.348 0.000 0.985 378 I CB 1.686 39.608 38.000 -0.131 0.000 1.240 378 I HN 0.187 nan 8.210 nan 0.000 0.464 379 Y N 1.556 121.817 120.300 -0.066 0.000 2.462 379 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 379 Y C 0.043 175.860 175.900 -0.138 0.000 0.976 379 Y CA -0.883 57.176 58.100 -0.069 0.000 1.044 379 Y CB 2.005 40.430 38.460 -0.058 0.000 1.230 379 Y HN 0.354 nan 8.280 nan 0.000 0.455 380 L N 2.966 124.142 121.223 -0.077 0.000 2.984 380 L HA 0.204 4.544 4.340 -0.000 0.000 0.246 380 L C 0.279 177.150 176.870 0.003 0.000 1.268 380 L CA -0.156 54.520 54.840 -0.273 0.000 1.054 380 L CB -0.318 41.276 42.059 -0.775 0.000 1.393 380 L HN 0.632 nan 8.230 nan 0.000 0.532 381 N N 0.377 119.128 118.700 0.086 0.000 3.250 381 N HA 0.045 4.785 4.740 -0.000 0.000 0.307 381 N C -0.256 175.342 175.510 0.147 0.000 1.355 381 N CA -0.115 52.999 53.050 0.105 0.000 1.192 381 N CB 0.287 38.812 38.487 0.062 0.000 1.478 381 N HN 0.240 nan 8.380 nan 0.000 0.543 382 S N -1.847 113.999 115.700 0.242 0.000 2.627 382 S HA 0.960 5.430 4.470 -0.000 0.000 0.283 382 S C -0.146 174.587 174.600 0.222 0.000 1.127 382 S CA -0.641 57.716 58.200 0.263 0.000 0.863 382 S CB 2.225 65.587 63.200 0.269 0.000 1.121 382 S HN 0.500 nan 8.310 nan 0.000 0.479 383 G N -0.325 108.531 108.800 0.094 0.000 2.559 383 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 383 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 383 G C -1.919 172.573 174.900 -0.679 0.000 1.424 383 G CA -0.424 44.598 45.100 -0.131 0.000 0.786 383 G HN 1.549 nan 8.290 nan 0.000 0.485 384 L N -2.787 118.014 121.223 -0.704 0.000 2.469 384 L HA 0.986 5.326 4.340 -0.000 0.000 0.256 384 L C -0.574 176.020 176.870 -0.460 0.000 1.006 384 L CA -0.829 53.474 54.840 -0.895 0.000 0.832 384 L CB 1.785 43.488 42.059 -0.594 0.000 1.421 384 L HN 0.518 nan 8.230 nan 0.000 0.410 385 T N 0.614 114.940 114.554 -0.380 0.000 2.921 385 T HA 0.653 5.003 4.350 -0.000 0.000 0.297 385 T C -1.028 173.732 174.700 0.100 0.000 1.013 385 T CA -0.531 61.556 62.100 -0.023 0.000 0.990 385 T CB 1.640 70.548 68.868 0.066 0.000 1.023 385 T HN 0.843 nan 8.240 nan 0.000 0.447 386 S N 1.109 116.931 115.700 0.204 0.000 2.472 386 S HA 0.528 4.998 4.470 -0.000 0.000 0.303 386 S C 0.921 175.631 174.600 0.183 0.000 1.099 386 S CA -0.574 57.734 58.200 0.180 0.000 1.077 386 S CB 0.888 64.119 63.200 0.053 0.000 1.031 386 S HN 0.827 nan 8.310 nan 0.000 0.487 387 T N 1.057 115.752 114.554 0.236 0.000 3.223 387 T HA 0.353 4.703 4.350 -0.000 0.000 0.259 387 T C 0.130 174.818 174.700 -0.021 0.000 1.015 387 T CA -0.315 61.918 62.100 0.222 0.000 0.908 387 T CB -0.325 68.772 68.868 0.383 0.000 1.054 387 T HN 0.487 nan 8.240 nan 0.000 0.567 388 K N 1.266 121.452 120.400 -0.356 0.000 2.376 388 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 388 K C -1.672 174.701 176.600 -0.378 0.000 0.939 388 K CA -0.700 55.195 56.287 -0.653 0.000 0.809 388 K CB 1.022 32.667 32.500 -1.426 0.000 1.121 388 K HN 0.108 nan 8.250 nan 0.000 0.425 389 N N 2.756 121.309 118.700 -0.245 0.000 2.369 389 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 389 N C -1.716 173.736 175.510 -0.098 0.000 1.067 389 N CA -0.262 52.656 53.050 -0.220 0.000 0.888 389 N CB 0.559 38.981 38.487 -0.107 0.000 1.616 389 N HN 0.647 nan 8.380 nan 0.000 0.482 390 Y N 2.056 122.313 120.300 -0.072 0.000 3.027 390 Y HA -0.224 4.326 4.550 -0.000 0.000 0.195 390 Y C 1.527 177.391 175.900 -0.060 0.000 1.381 390 Y CA 1.122 59.191 58.100 -0.051 0.000 1.015 390 Y CB -1.388 37.056 38.460 -0.027 0.000 1.329 390 Y HN 0.949 nan 8.280 nan 0.000 0.462 391 G N -0.238 108.559 108.800 -0.004 0.000 2.189 391 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 391 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 391 G C 0.227 175.114 174.900 -0.022 0.000 0.975 391 G CA 1.022 46.109 45.100 -0.021 0.000 0.644 391 G HN 0.809 nan 8.290 nan 0.000 0.537 392 K N -1.341 119.046 120.400 -0.021 0.000 2.469 392 K HA 0.701 5.021 4.320 -0.000 0.000 0.268 392 K C -0.639 175.966 176.600 0.007 0.000 1.027 392 K CA -0.682 55.615 56.287 0.017 0.000 0.893 392 K CB 0.800 33.327 32.500 0.045 0.000 1.460 392 K HN -0.017 nan 8.250 nan 0.000 0.449 393 T N 2.153 116.769 114.554 0.104 0.000 2.884 393 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 393 T C 0.693 175.452 174.700 0.098 0.000 0.998 393 T CA -0.650 61.543 62.100 0.156 0.000 1.124 393 T CB -0.099 68.888 68.868 0.199 0.000 0.931 393 T HN 0.517 nan 8.240 nan 0.000 0.531 394 I N 0.987 121.615 120.570 0.097 0.000 3.004 394 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 394 I C 0.186 176.373 176.117 0.118 0.000 1.144 394 I CA -0.973 60.386 61.300 0.098 0.000 1.353 394 I CB 0.273 38.335 38.000 0.103 0.000 1.417 394 I HN 0.422 nan 8.210 nan 0.000 0.602 395 L N 2.910 124.192 121.223 0.099 0.000 2.467 395 L HA 0.095 4.435 4.340 -0.000 0.000 0.270 395 L C 1.654 178.600 176.870 0.126 0.000 1.205 395 L CA -0.162 54.734 54.840 0.094 0.000 0.828 395 L CB 0.550 42.646 42.059 0.061 0.000 1.101 395 L HN 0.783 nan 8.230 nan 0.000 0.479 396 T N 0.412 115.043 114.554 0.129 0.000 2.720 396 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 396 T C 1.693 176.448 174.700 0.092 0.000 1.037 396 T CA 1.933 64.118 62.100 0.142 0.000 1.144 396 T CB -0.165 68.759 68.868 0.093 0.000 0.864 396 T HN 0.680 nan 8.240 nan 0.000 0.444 397 K N 1.443 121.878 120.400 0.058 0.000 2.283 397 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 397 K C 1.855 178.487 176.600 0.054 0.000 1.048 397 K CA 1.359 57.669 56.287 0.038 0.000 0.948 397 K CB -0.112 32.396 32.500 0.012 0.000 0.742 397 K HN 0.369 nan 8.250 nan 0.000 0.458 398 E N 0.876 121.121 120.200 0.075 0.000 2.112 398 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 398 E C 2.179 178.853 176.600 0.123 0.000 0.979 398 E CA 0.715 57.165 56.400 0.084 0.000 0.814 398 E CB -0.055 29.694 29.700 0.082 0.000 0.762 398 E HN 0.483 nan 8.360 nan 0.000 0.460 399 A N 2.009 124.930 122.820 0.169 0.000 1.877 399 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 399 A C 1.652 179.364 177.584 0.214 0.000 1.186 399 A CA 1.892 54.075 52.037 0.243 0.000 0.620 399 A CB -0.474 18.738 19.000 0.353 0.000 0.822 399 A HN 0.078 nan 8.150 nan 0.000 0.443 400 D N 0.156 120.645 120.400 0.148 0.000 2.123 400 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 400 D C 1.898 178.270 176.300 0.120 0.000 0.992 400 D CA 1.208 55.278 54.000 0.116 0.000 0.833 400 D CB -0.395 40.442 40.800 0.061 0.000 0.954 400 D HN 0.478 nan 8.370 nan 0.000 0.455 401 L N 0.100 121.382 121.223 0.098 0.000 2.056 401 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 401 L C 2.511 179.457 176.870 0.127 0.000 1.078 401 L CA 0.566 55.456 54.840 0.085 0.000 0.749 401 L CB -0.427 41.665 42.059 0.055 0.000 0.901 401 L HN -0.034 nan 8.230 nan 0.000 0.433 402 V N -0.502 119.492 119.914 0.134 0.000 2.295 402 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 402 V C 2.563 178.779 176.094 0.204 0.000 1.049 402 V CA 2.443 64.829 62.300 0.143 0.000 1.024 402 V CB -0.858 31.053 31.823 0.147 0.000 0.648 402 V HN 0.470 nan 8.190 nan 0.000 0.447 403 T N -0.593 114.082 114.554 0.202 0.000 2.746 403 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 403 T C 1.969 176.769 174.700 0.165 0.000 1.039 403 T CA 2.009 64.195 62.100 0.143 0.000 1.142 403 T CB -0.419 68.544 68.868 0.159 0.000 0.866 403 T HN 0.540 nan 8.240 nan 0.000 0.444 404 T N 0.567 115.250 114.554 0.215 0.000 2.720 404 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 404 T C 1.748 176.648 174.700 0.334 0.000 1.037 404 T CA 1.801 64.088 62.100 0.312 0.000 1.144 404 T CB -0.402 68.566 68.868 0.168 0.000 0.864 404 T HN 0.625 nan 8.240 nan 0.000 0.444 405 H N 0.818 119.967 119.070 0.132 0.000 2.326 405 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 405 H C 2.342 177.715 175.328 0.076 0.000 1.081 405 H CA 1.424 57.521 56.048 0.081 0.000 1.334 405 H CB 0.166 29.963 29.762 0.059 0.000 1.385 405 H HN 0.131 nan 8.280 nan 0.000 0.504 406 E N 0.324 120.733 120.200 0.349 0.000 2.072 406 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 406 E C 2.291 179.070 176.600 0.298 0.000 0.985 406 E CA 0.441 57.048 56.400 0.344 0.000 0.801 406 E CB -0.328 29.589 29.700 0.363 0.000 0.750 406 E HN 0.373 nan 8.360 nan 0.000 0.452 407 L N 0.710 122.089 121.223 0.261 0.000 2.131 407 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 407 L C 2.270 179.396 176.870 0.427 0.000 1.092 407 L CA 1.733 56.746 54.840 0.288 0.000 0.759 407 L CB -1.338 40.779 42.059 0.097 0.000 0.903 407 L HN 0.163 nan 8.230 nan 0.000 0.435 408 G N -1.793 107.237 108.800 0.384 0.000 2.421 408 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 408 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 408 G C 1.533 176.554 174.900 0.201 0.000 1.171 408 G CA 0.647 45.939 45.100 0.320 0.000 0.775 408 G HN 0.413 nan 8.290 nan 0.000 0.543 409 H N 0.590 119.748 119.070 0.145 0.000 2.353 409 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 409 H C 2.606 178.012 175.328 0.131 0.000 1.090 409 H CA 1.332 57.423 56.048 0.072 0.000 1.327 409 H CB -0.540 29.237 29.762 0.025 0.000 1.383 409 H HN 0.440 nan 8.280 nan 0.000 0.508 410 N N -0.130 118.770 118.700 0.333 0.000 2.104 410 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 410 N C 1.196 176.828 175.510 0.202 0.000 1.024 410 N CA 0.708 53.913 53.050 0.260 0.000 0.853 410 N CB -0.166 38.492 38.487 0.285 0.000 1.008 410 N HN 0.100 nan 8.380 nan 0.000 0.424 411 F N -0.227 119.769 119.950 0.077 0.000 2.699 411 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 411 F C 1.848 177.600 175.800 -0.080 0.000 1.154 411 F CA 0.747 58.745 58.000 -0.004 0.000 1.457 411 F CB 0.100 39.084 39.000 -0.027 0.000 1.106 411 F HN 0.122 nan 8.300 nan 0.000 0.585 412 G N -0.663 108.208 108.800 0.119 0.000 2.192 412 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.193 412 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.193 412 G C 0.218 175.146 174.900 0.046 0.000 0.999 412 G CA -0.298 44.824 45.100 0.037 0.000 0.659 412 G HN 0.560 nan 8.290 nan 0.000 0.503 413 A N 0.317 123.187 122.820 0.082 0.000 2.331 413 A HA 0.718 5.038 4.320 -0.000 0.000 0.283 413 A C 0.448 178.119 177.584 0.144 0.000 1.142 413 A CA -0.095 51.988 52.037 0.076 0.000 0.812 413 A CB 0.666 19.705 19.000 0.064 0.000 1.074 413 A HN 0.281 nan 8.150 nan 0.000 0.497 414 E N 0.314 120.574 120.200 0.100 0.000 2.284 414 E HA 0.242 4.592 4.350 -0.000 0.000 0.255 414 E C -0.650 176.023 176.600 0.121 0.000 1.052 414 E CA -0.573 55.875 56.400 0.080 0.000 0.904 414 E CB 0.563 30.284 29.700 0.035 0.000 1.217 414 E HN 0.813 nan 8.360 nan 0.000 0.438 415 H N 0.577 119.756 119.070 0.181 0.000 2.815 415 H HA 0.012 4.568 4.556 -0.000 0.000 0.350 415 H C -0.328 175.050 175.328 0.082 0.000 1.080 415 H CA -0.352 55.774 56.048 0.129 0.000 1.433 415 H CB 0.530 30.351 29.762 0.098 0.000 1.432 415 H HN 0.133 nan 8.280 nan 0.000 0.592 416 D N 4.335 124.879 120.400 0.240 0.000 2.458 416 D HA -0.052 4.588 4.640 -0.000 0.000 0.243 416 D C -1.307 175.079 176.300 0.144 0.000 1.146 416 D CA -1.220 52.900 54.000 0.201 0.000 0.877 416 D CB 0.941 41.924 40.800 0.306 0.000 1.176 416 D HN 0.437 nan 8.370 nan 0.000 0.461 417 P HA -0.222 nan 4.420 nan 0.000 0.211 417 P C 0.584 177.945 177.300 0.102 0.000 0.906 417 P CA 1.680 64.839 63.100 0.099 0.000 1.017 417 P CB 0.300 32.056 31.700 0.093 0.000 0.717 418 D N -5.834 114.658 120.400 0.154 0.000 1.599 418 D HA -0.106 4.534 4.640 -0.000 0.000 0.253 418 D C 1.483 177.860 176.300 0.128 0.000 0.761 418 D CA 1.451 55.568 54.000 0.195 0.000 1.181 418 D CB -1.861 39.025 40.800 0.143 0.000 1.455 418 D HN 0.250 nan 8.370 nan 0.000 0.777 419 G N 0.009 108.864 108.800 0.090 0.000 2.534 419 G HA2 0.172 4.132 3.960 -0.000 0.000 0.217 419 G HA3 0.172 4.132 3.960 -0.000 0.000 0.217 419 G C 0.452 175.391 174.900 0.065 0.000 1.128 419 G CA 0.506 45.647 45.100 0.067 0.000 0.784 419 G HN 0.251 nan 8.290 nan 0.000 0.542 420 L N 1.522 122.791 121.223 0.077 0.000 2.287 420 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 420 L C 1.558 178.479 176.870 0.085 0.000 1.055 420 L CA -0.728 54.154 54.840 0.070 0.000 0.863 420 L CB 0.863 42.962 42.059 0.066 0.000 1.245 420 L HN 0.078 nan 8.230 nan 0.000 0.432 421 A N 2.377 125.239 122.820 0.070 0.000 1.997 421 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 421 A C 2.101 179.738 177.584 0.088 0.000 1.172 421 A CA 1.876 53.954 52.037 0.069 0.000 0.645 421 A CB -0.315 18.712 19.000 0.045 0.000 0.813 421 A HN 0.786 nan 8.150 nan 0.000 0.454 422 E N -0.910 119.339 120.200 0.081 0.000 2.150 422 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 422 E C 1.171 177.853 176.600 0.136 0.000 0.985 422 E CA 1.413 57.868 56.400 0.092 0.000 0.814 422 E CB -0.147 29.584 29.700 0.051 0.000 0.752 422 E HN 0.630 nan 8.360 nan 0.000 0.466 423 c N -0.022 118.652 118.600 0.123 0.000 2.791 423 c HA 0.503 5.073 4.570 -0.000 0.000 0.270 423 c C 0.815 175.086 174.090 0.301 0.000 1.257 423 c CA 0.143 56.553 56.329 0.136 0.000 1.699 423 c CB -0.150 42.408 42.510 0.080 0.000 1.904 423 c HN 0.364 nan 8.230 nan 0.000 0.603 424 A N 0.899 123.874 122.820 0.258 0.000 3.422 424 A HA 0.517 4.837 4.320 -0.000 0.000 0.271 424 A C -2.970 174.659 177.584 0.075 0.000 1.104 424 A CA -0.532 51.629 52.037 0.206 0.000 0.899 424 A CB 0.007 19.168 19.000 0.269 0.000 1.309 424 A HN 0.189 nan 8.150 nan 0.000 0.580 425 P HA 0.128 nan 4.420 nan 0.000 0.270 425 P C -0.058 177.178 177.300 -0.106 0.000 1.223 425 P CA -0.179 62.905 63.100 -0.026 0.000 0.785 425 P CB 0.606 32.279 31.700 -0.044 0.000 0.923 426 N N 0.893 119.536 118.700 -0.094 0.000 2.381 426 N HA -0.019 4.721 4.740 -0.000 0.000 0.254 426 N C 1.222 176.624 175.510 -0.179 0.000 1.264 426 N CA -0.211 52.765 53.050 -0.124 0.000 0.942 426 N CB 0.218 38.654 38.487 -0.084 0.000 1.190 426 N HN 0.555 nan 8.380 nan 0.000 0.495 427 E N 0.317 120.382 120.200 -0.224 0.000 2.171 427 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 427 E C 0.075 176.557 176.600 -0.197 0.000 0.997 427 E CA 1.404 57.617 56.400 -0.313 0.000 0.810 427 E CB 0.132 29.634 29.700 -0.329 0.000 0.738 427 E HN 0.421 nan 8.360 nan 0.000 0.467 428 D N 0.246 120.568 120.400 -0.129 0.000 2.218 428 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 428 D C 0.858 177.114 176.300 -0.073 0.000 0.976 428 D CA 0.937 54.888 54.000 -0.083 0.000 0.853 428 D CB -0.245 40.519 40.800 -0.060 0.000 0.939 428 D HN 0.274 nan 8.370 nan 0.000 0.481 429 Q N -0.700 119.048 119.800 -0.086 0.000 2.201 429 Q HA 0.499 4.839 4.340 -0.000 0.000 0.236 429 Q C 0.887 176.827 176.000 -0.100 0.000 0.857 429 Q CA 0.240 56.001 55.803 -0.070 0.000 1.025 429 Q CB 0.949 29.659 28.738 -0.046 0.000 1.124 429 Q HN 0.249 nan 8.270 nan 0.000 0.473 430 G N -1.191 107.536 108.800 -0.121 0.000 2.195 430 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.224 430 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.224 430 G C 0.564 175.339 174.900 -0.209 0.000 0.990 430 G CA -0.353 44.661 45.100 -0.143 0.000 0.639 430 G HN 0.957 nan 8.290 nan 0.000 0.514 431 G N -0.208 108.436 108.800 -0.260 0.000 2.741 431 G HA2 0.111 4.071 3.960 -0.000 0.000 0.222 431 G HA3 0.111 4.071 3.960 -0.000 0.000 0.222 431 G C -0.057 174.627 174.900 -0.360 0.000 1.364 431 G CA 0.161 45.066 45.100 -0.325 0.000 0.866 431 G HN 0.900 nan 8.290 nan 0.000 0.555 432 K N -0.484 119.710 120.400 -0.343 0.000 2.219 432 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 432 K C 0.171 176.617 176.600 -0.257 0.000 1.008 432 K CA -0.039 56.057 56.287 -0.318 0.000 0.928 432 K CB 0.285 32.476 32.500 -0.516 0.000 0.983 432 K HN 0.440 nan 8.250 nan 0.000 0.484 433 Y N -0.525 119.780 120.300 0.008 0.000 2.334 433 Y HA 0.001 4.551 4.550 -0.000 0.000 0.325 433 Y C 1.830 177.758 175.900 0.045 0.000 1.308 433 Y CA -0.173 57.936 58.100 0.015 0.000 1.389 433 Y CB 0.480 38.964 38.460 0.040 0.000 1.328 433 Y HN 0.318 nan 8.280 nan 0.000 0.532 434 V N 1.402 121.385 119.914 0.116 0.000 2.469 434 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 434 V C 1.457 177.698 176.094 0.245 0.000 1.064 434 V CA 1.835 64.167 62.300 0.053 0.000 1.066 434 V CB -0.337 31.343 31.823 -0.239 0.000 0.667 434 V HN 0.706 nan 8.190 nan 0.000 0.461 435 M N -0.720 119.009 119.600 0.215 0.000 2.581 435 M HA 0.162 4.642 4.480 -0.000 0.000 0.224 435 M C 0.264 176.797 176.300 0.389 0.000 1.171 435 M CA -0.632 54.797 55.300 0.216 0.000 0.993 435 M CB -1.453 31.221 32.600 0.123 0.000 1.685 435 M HN 0.420 nan 8.290 nan 0.000 0.479 436 Y N 3.837 124.285 120.300 0.247 0.000 2.610 436 Y HA 0.074 4.624 4.550 -0.000 0.000 0.332 436 Y C -1.148 174.800 175.900 0.080 0.000 1.201 436 Y CA -1.277 56.916 58.100 0.155 0.000 1.465 436 Y CB 0.587 39.107 38.460 0.100 0.000 1.283 436 Y HN 0.116 nan 8.280 nan 0.000 0.563 437 P HA -0.174 nan 4.420 nan 0.000 0.218 437 P C -0.080 176.994 177.300 -0.377 0.000 1.148 437 P CA 1.562 64.190 63.100 -0.787 0.000 0.822 437 P CB 0.354 31.584 31.700 -0.784 0.000 0.784 438 I N 0.515 120.971 120.570 -0.190 0.000 2.315 438 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 438 I C 0.595 176.808 176.117 0.160 0.000 1.006 438 I CA -1.238 60.099 61.300 0.061 0.000 1.265 438 I CB 1.310 39.432 38.000 0.203 0.000 1.387 438 I HN -0.129 nan 8.210 nan 0.000 0.475 439 A N 7.250 130.101 122.820 0.051 0.000 2.550 439 A HA 0.179 4.499 4.320 -0.000 0.000 0.263 439 A C 0.469 178.101 177.584 0.081 0.000 1.065 439 A CA -0.190 51.868 52.037 0.035 0.000 0.786 439 A CB -0.532 18.476 19.000 0.013 0.000 0.985 439 A HN 0.656 nan 8.150 nan 0.000 0.518 440 V N 2.041 122.007 119.914 0.088 0.000 3.096 440 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 440 V C 1.312 177.433 176.094 0.044 0.000 1.088 440 V CA 0.453 62.793 62.300 0.067 0.000 1.129 440 V CB 0.725 32.580 31.823 0.053 0.000 1.014 440 V HN 1.315 nan 8.190 nan 0.000 0.486 441 S N 0.750 116.471 115.700 0.035 0.000 2.425 441 S HA 0.272 4.742 4.470 -0.000 0.000 0.225 441 S C 1.682 176.261 174.600 -0.035 0.000 1.024 441 S CA 0.942 59.142 58.200 0.000 0.000 0.951 441 S CB -0.070 63.117 63.200 -0.022 0.000 0.796 441 S HN 2.658 nan 8.310 nan 0.000 0.498 442 G N 1.212 109.980 108.800 -0.053 0.000 2.194 442 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 442 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 442 G C 0.424 175.237 174.900 -0.145 0.000 0.987 442 G CA 0.371 45.429 45.100 -0.070 0.000 0.635 442 G HN 0.515 nan 8.290 nan 0.000 0.520 443 D N 0.515 120.745 120.400 -0.285 0.000 2.277 443 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 443 D C 0.869 176.875 176.300 -0.490 0.000 0.962 443 D CA 0.801 54.547 54.000 -0.424 0.000 0.865 443 D CB -0.080 40.367 40.800 -0.589 0.000 0.939 443 D HN 0.624 nan 8.370 nan 0.000 0.510 444 H N 0.455 119.481 119.070 -0.074 0.000 2.472 444 H HA 0.126 4.682 4.556 -0.000 0.000 0.335 444 H C 1.190 176.451 175.328 -0.112 0.000 1.136 444 H CA -0.360 55.630 56.048 -0.096 0.000 1.264 444 H CB 1.862 31.552 29.762 -0.121 0.000 1.486 444 H HN -0.136 nan 8.280 nan 0.000 0.517 445 E N 2.205 122.409 120.200 0.007 0.000 2.068 445 E HA -0.256 4.094 4.350 -0.000 0.000 0.207 445 E C 1.071 177.609 176.600 -0.102 0.000 1.032 445 E CA 1.891 58.261 56.400 -0.051 0.000 0.839 445 E CB -0.021 29.648 29.700 -0.052 0.000 0.758 445 E HN 0.542 nan 8.360 nan 0.000 0.457 446 N N 0.401 118.982 118.700 -0.197 0.000 2.459 446 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 446 N C 1.236 176.587 175.510 -0.265 0.000 1.046 446 N CA 0.868 53.691 53.050 -0.379 0.000 0.904 446 N CB -0.502 37.439 38.487 -0.910 0.000 0.964 446 N HN 0.372 nan 8.380 nan 0.000 0.444 447 N N 1.160 119.770 118.700 -0.151 0.000 2.096 447 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 447 N C 1.082 176.548 175.510 -0.073 0.000 1.017 447 N CA 1.164 54.166 53.050 -0.081 0.000 0.870 447 N CB -0.053 38.410 38.487 -0.041 0.000 1.024 447 N HN 0.493 nan 8.380 nan 0.000 0.434 448 K N 0.139 120.488 120.400 -0.085 0.000 2.437 448 K HA 0.214 4.534 4.320 -0.000 0.000 0.205 448 K C -0.028 176.474 176.600 -0.163 0.000 1.026 448 K CA 0.010 56.231 56.287 -0.110 0.000 1.153 448 K CB 0.375 32.833 32.500 -0.070 0.000 0.863 448 K HN 0.121 nan 8.250 nan 0.000 0.502 449 M N 0.617 120.156 119.600 -0.102 0.000 2.705 449 M HA 0.394 4.874 4.480 -0.000 0.000 0.311 449 M C -0.830 175.455 176.300 -0.025 0.000 1.214 449 M CA -1.058 54.219 55.300 -0.037 0.000 0.920 449 M CB 1.200 33.888 32.600 0.146 0.000 1.687 449 M HN -0.171 nan 8.290 nan 0.000 0.481 450 F N 0.402 120.377 119.950 0.042 0.000 2.404 450 F HA 0.382 4.909 4.527 -0.000 0.000 0.339 450 F C 0.887 176.507 175.800 -0.299 0.000 1.105 450 F CA -0.468 57.510 58.000 -0.037 0.000 1.087 450 F CB 1.333 40.293 39.000 -0.066 0.000 1.143 450 F HN 0.575 nan 8.300 nan 0.000 0.491 451 S N 1.961 117.446 115.700 -0.357 0.000 2.617 451 S HA 0.084 4.554 4.470 -0.000 0.000 0.259 451 S C 0.873 175.276 174.600 -0.329 0.000 1.301 451 S CA -0.735 56.911 58.200 -0.924 0.000 0.984 451 S CB 0.816 63.645 63.200 -0.619 0.000 0.954 451 S HN 0.642 nan 8.310 nan 0.000 0.572 452 Q N -0.233 119.393 119.800 -0.289 0.000 2.291 452 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 452 Q C 2.311 178.285 176.000 -0.043 0.000 0.970 452 Q CA 0.994 56.729 55.803 -0.113 0.000 0.876 452 Q CB -0.999 27.688 28.738 -0.085 0.000 0.935 452 Q HN 0.816 nan 8.270 nan 0.000 0.455 453 c N -0.050 118.524 118.600 -0.043 0.000 2.446 453 c HA -0.038 4.532 4.570 -0.000 0.000 0.277 453 c C 2.931 177.048 174.090 0.046 0.000 1.275 453 c CA 0.768 57.105 56.329 0.013 0.000 1.727 453 c CB -0.748 41.782 42.510 0.033 0.000 2.010 453 c HN 0.469 nan 8.230 nan 0.000 0.486 454 S N 0.507 116.250 115.700 0.072 0.000 2.368 454 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 454 S C 1.855 176.529 174.600 0.123 0.000 1.029 454 S CA 1.142 59.418 58.200 0.127 0.000 0.988 454 S CB -0.219 63.163 63.200 0.304 0.000 0.838 454 S HN 0.626 nan 8.310 nan 0.000 0.462 455 K N 1.207 121.706 120.400 0.166 0.000 2.032 455 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 455 K C 2.453 179.179 176.600 0.210 0.000 1.048 455 K CA 1.383 57.847 56.287 0.294 0.000 0.927 455 K CB -0.211 32.380 32.500 0.153 0.000 0.712 455 K HN 0.423 nan 8.250 nan 0.000 0.441 456 Q N 0.207 120.070 119.800 0.104 0.000 2.050 456 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 456 Q C 2.317 178.355 176.000 0.063 0.000 0.980 456 Q CA 1.689 57.544 55.803 0.087 0.000 0.840 456 Q CB -0.070 28.693 28.738 0.042 0.000 0.898 456 Q HN 0.210 nan 8.270 nan 0.000 0.424 457 S N 0.894 116.611 115.700 0.028 0.000 2.359 457 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 457 S C 1.974 176.532 174.600 -0.071 0.000 1.035 457 S CA 1.070 59.261 58.200 -0.014 0.000 1.018 457 S CB -0.211 62.990 63.200 0.002 0.000 0.876 457 S HN 0.278 nan 8.310 nan 0.000 0.448 458 I N 0.012 120.521 120.570 -0.102 0.000 2.353 458 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 458 I C 2.293 178.218 176.117 -0.321 0.000 1.119 458 I CA 1.100 62.239 61.300 -0.268 0.000 1.417 458 I CB -0.343 37.296 38.000 -0.601 0.000 1.078 458 I HN 0.267 nan 8.210 nan 0.000 0.421 459 Y N 2.291 122.417 120.300 -0.289 0.000 2.128 459 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 459 Y C 2.421 178.085 175.900 -0.393 0.000 1.154 459 Y CA 1.774 59.663 58.100 -0.351 0.000 1.149 459 Y CB -0.272 38.055 38.460 -0.222 0.000 0.976 459 Y HN -0.107 nan 8.280 nan 0.000 0.505 460 K N -0.267 119.880 120.400 -0.422 0.000 2.063 460 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 460 K C 2.131 178.477 176.600 -0.422 0.000 1.048 460 K CA 2.062 58.076 56.287 -0.455 0.000 0.928 460 K CB -0.805 31.570 32.500 -0.208 0.000 0.713 460 K HN 0.396 nan 8.250 nan 0.000 0.442 461 T N 0.769 115.123 114.554 -0.334 0.000 2.737 461 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 461 T C 1.849 176.316 174.700 -0.387 0.000 1.038 461 T CA 1.317 63.237 62.100 -0.299 0.000 1.144 461 T CB -0.199 68.537 68.868 -0.220 0.000 0.866 461 T HN 0.097 nan 8.240 nan 0.000 0.434 462 I N 0.969 121.276 120.570 -0.438 0.000 2.226 462 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 462 I C 2.780 178.619 176.117 -0.462 0.000 1.100 462 I CA 1.357 62.368 61.300 -0.483 0.000 1.374 462 I CB -0.405 37.399 38.000 -0.327 0.000 1.057 462 I HN 0.355 nan 8.210 nan 0.000 0.413 463 E N 0.457 120.304 120.200 -0.588 0.000 2.097 463 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 463 E C 2.276 178.672 176.600 -0.339 0.000 1.000 463 E CA 1.877 57.955 56.400 -0.538 0.000 0.804 463 E CB 0.019 29.185 29.700 -0.890 0.000 0.740 463 E HN 0.352 nan 8.360 nan 0.000 0.454 464 S N -0.519 114.974 115.700 -0.346 0.000 2.362 464 S HA -0.034 4.436 4.470 -0.000 0.000 0.221 464 S C 1.724 176.178 174.600 -0.243 0.000 1.032 464 S CA 0.691 58.739 58.200 -0.254 0.000 0.973 464 S CB 0.084 63.147 63.200 -0.230 0.000 0.849 464 S HN 0.090 nan 8.310 nan 0.000 0.465 465 K N 1.324 121.534 120.400 -0.318 0.000 2.361 465 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 465 K C 2.117 178.453 176.600 -0.440 0.000 1.039 465 K CA 0.743 56.834 56.287 -0.327 0.000 1.001 465 K CB -0.618 31.685 32.500 -0.329 0.000 0.795 465 K HN 0.401 nan 8.250 nan 0.000 0.495 466 A N 1.843 124.306 122.820 -0.596 0.000 1.873 466 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 466 A C 2.120 179.597 177.584 -0.177 0.000 1.193 466 A CA 1.754 53.399 52.037 -0.653 0.000 0.629 466 A CB -0.545 18.262 19.000 -0.320 0.000 0.826 466 A HN 0.299 nan 8.150 nan 0.000 0.447 467 Q N -0.741 118.999 119.800 -0.100 0.000 2.291 467 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 467 Q C 1.974 177.960 176.000 -0.022 0.000 0.976 467 Q CA 1.527 57.316 55.803 -0.025 0.000 0.875 467 Q CB -0.124 28.601 28.738 -0.023 0.000 0.927 467 Q HN 0.865 nan 8.270 nan 0.000 0.450 468 E N -0.670 119.495 120.200 -0.058 0.000 2.060 468 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 468 E C 1.160 177.763 176.600 0.005 0.000 0.974 468 E CA 1.433 57.812 56.400 -0.035 0.000 0.808 468 E CB 0.246 29.909 29.700 -0.061 0.000 0.768 468 E HN 0.561 nan 8.360 nan 0.000 0.453 469 c N -0.542 118.081 118.600 0.038 0.000 3.785 469 c HA 0.489 5.059 4.570 -0.000 0.000 0.312 469 c C 0.187 174.445 174.090 0.280 0.000 1.566 469 c CA -0.973 55.425 56.329 0.115 0.000 1.837 469 c CB -0.990 41.568 42.510 0.080 0.000 2.826 469 c HN -0.004 nan 8.230 nan 0.000 0.667 470 F N 2.934 122.871 119.950 -0.023 0.000 2.382 470 F HA 0.601 5.128 4.527 -0.000 0.000 0.331 470 F C 0.733 176.530 175.800 -0.006 0.000 1.121 470 F CA -0.100 57.899 58.000 -0.003 0.000 1.183 470 F CB 0.687 39.714 39.000 0.045 0.000 1.207 470 F HN 0.345 nan 8.300 nan 0.000 0.555 471 Q N 0.212 120.071 119.800 0.099 0.000 2.873 471 Q HA 0.378 4.718 4.340 -0.000 0.000 0.297 471 Q C -0.836 175.165 176.000 0.003 0.000 1.064 471 Q CA -1.168 54.659 55.803 0.038 0.000 0.816 471 Q CB 2.395 31.133 28.738 0.000 0.000 1.481 471 Q HN 0.675 nan 8.270 nan 0.000 0.488 472 E N 0.463 120.657 120.200 -0.010 0.000 2.312 472 E HA 0.671 5.021 4.350 -0.000 0.000 0.259 472 E C -0.492 176.083 176.600 -0.042 0.000 1.122 472 E CA -0.570 55.812 56.400 -0.030 0.000 0.922 472 E CB 1.529 31.216 29.700 -0.022 0.000 1.109 472 E HN 0.496 nan 8.360 nan 0.000 0.442 473 R N 0.000 120.471 120.500 -0.049 0.000 2.786 473 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 473 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 473 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535