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 1nb8_1_A DATA FIRST_RESID 208 DATA SEQUENCE KKHTGYVGLK NQGATCYXNS LLQTLFFTNQ LRKAVYXXPT EGDDSSKSVP DATA SEQUENCE LALQRVFYEL QHSDKPVGTK KLTKSFGWET LDSFXQHDVQ ELCRVLLDNV DATA SEQUENCE ENKXKGTCVE GTIPKLFRGK XVSYIQCKEV DYRSDRREDY YDIQLSIKGK DATA SEQUENCE KNIFESFVDY VAVEQLDGDN KYDAGEHGLQ EAEKGVKFLT LPPVLHLQLX DATA SEQUENCE RFXXXXXXXX XIKINDRFEF PEQLPLDEFL QKTDPKDPAN YILHAVLVHS DATA SEQUENCE GDNHGGHYVV YLNPKGDGKW CKFDDDVVSR CTKEEAIEHN YGGHXXXXXX DATA SEQUENCE XHCTNAYXLV YIRESKLSEV LQAVTDHDIP QQLVERLQEE KRIEAQK 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.597 176.600 -0.004 0.000 0.988 208 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 208 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 209 K N 0.351 120.767 120.400 0.027 0.000 2.349 209 K HA 0.479 4.798 4.320 -0.001 0.000 0.243 209 K C 0.078 176.778 176.600 0.167 0.000 1.058 209 K CA -0.303 56.035 56.287 0.084 0.000 0.871 209 K CB 1.418 33.973 32.500 0.092 0.000 1.337 209 K HN 0.560 nan 8.250 nan 0.000 0.469 210 H N -3.181 115.874 119.070 -0.025 0.000 2.725 210 H HA 0.138 4.693 4.556 -0.001 0.000 0.129 210 H C 1.221 176.505 175.328 -0.073 0.000 1.173 210 H CA 0.100 56.124 56.048 -0.041 0.000 1.137 210 H CB 0.232 29.974 29.762 -0.034 0.000 0.808 210 H HN 0.418 nan 8.280 nan 0.000 0.250 211 T N -0.099 113.910 114.554 -0.908 0.000 2.701 211 T HA -0.180 4.169 4.350 -0.001 0.000 0.265 211 T C 1.842 176.233 174.700 -0.515 0.000 1.032 211 T CA 3.468 65.156 62.100 -0.686 0.000 1.158 211 T CB -1.017 67.455 68.868 -0.660 0.000 0.854 211 T HN 0.968 nan 8.240 nan 0.000 0.463 212 G N -0.962 107.588 108.800 -0.418 0.000 2.201 212 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.212 212 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.212 212 G C -0.029 174.569 174.900 -0.504 0.000 0.994 212 G CA -0.041 44.754 45.100 -0.508 0.000 0.644 212 G HN 0.600 nan 8.290 nan 0.000 0.508 213 Y N -1.193 119.148 120.300 0.068 0.000 2.545 213 Y HA 0.719 5.268 4.550 -0.001 0.000 0.348 213 Y C 0.118 176.099 175.900 0.135 0.000 1.002 213 Y CA -1.254 56.973 58.100 0.211 0.000 1.039 213 Y CB 2.405 41.119 38.460 0.424 0.000 1.271 213 Y HN 0.231 nan 8.280 nan 0.000 0.467 214 V N 1.131 121.236 119.914 0.319 0.000 2.994 214 V HA 0.912 5.032 4.120 -0.001 0.000 0.318 214 V C -0.046 176.173 176.094 0.209 0.000 1.085 214 V CA -0.355 62.056 62.300 0.185 0.000 0.998 214 V CB 1.750 33.635 31.823 0.102 0.000 1.063 214 V HN 0.913 nan 8.190 nan 0.000 0.447 215 G N 2.939 111.833 108.800 0.158 0.000 2.601 215 G HA2 0.646 4.605 3.960 -0.001 0.000 0.317 215 G HA3 0.646 4.605 3.960 -0.001 0.000 0.317 215 G C -1.211 173.744 174.900 0.092 0.000 1.246 215 G CA -0.901 44.300 45.100 0.168 0.000 1.012 215 G HN 0.757 nan 8.290 nan 0.000 0.494 216 L N -0.212 121.063 121.223 0.088 0.000 2.344 216 L HA 0.449 4.789 4.340 -0.001 0.000 0.272 216 L C 0.378 177.278 176.870 0.050 0.000 1.035 216 L CA -0.814 54.055 54.840 0.049 0.000 0.807 216 L CB 1.828 43.908 42.059 0.035 0.000 1.237 216 L HN 0.347 nan 8.230 nan 0.000 0.442 217 K N 1.144 121.564 120.400 0.033 0.000 2.144 217 K HA 0.192 4.511 4.320 -0.001 0.000 0.270 217 K C -0.512 176.097 176.600 0.015 0.000 1.005 217 K CA -0.438 55.867 56.287 0.029 0.000 0.932 217 K CB 0.872 33.386 32.500 0.023 0.000 1.021 217 K HN 0.431 nan 8.250 nan 0.000 0.462 218 N N 1.843 120.556 118.700 0.022 0.000 2.408 218 N HA -0.008 4.732 4.740 -0.001 0.000 0.257 218 N C -0.559 174.948 175.510 -0.005 0.000 1.064 218 N CA -0.038 53.019 53.050 0.011 0.000 0.952 218 N CB 0.452 38.962 38.487 0.037 0.000 1.093 218 N HN 0.406 nan 8.380 nan 0.000 0.490 219 Q N 2.378 122.159 119.800 -0.032 0.000 2.106 219 Q HA 0.320 4.660 4.340 -0.001 0.000 0.273 219 Q C -0.109 175.863 176.000 -0.047 0.000 0.853 219 Q CA -0.669 55.115 55.803 -0.032 0.000 1.118 219 Q CB 1.441 30.161 28.738 -0.031 0.000 1.240 219 Q HN 0.784 nan 8.270 nan 0.000 0.445 220 G N 0.668 109.436 108.800 -0.054 0.000 2.357 220 G HA2 0.164 4.123 3.960 -0.001 0.000 0.289 220 G HA3 0.164 4.123 3.960 -0.001 0.000 0.289 220 G C -1.231 173.612 174.900 -0.094 0.000 1.302 220 G CA -0.467 44.599 45.100 -0.056 0.000 0.936 220 G HN 0.069 nan 8.290 nan 0.000 0.513 221 A N 0.304 123.074 122.820 -0.083 0.000 2.840 221 A HA 0.508 4.827 4.320 -0.001 0.000 0.269 221 A C 2.046 179.462 177.584 -0.281 0.000 1.439 221 A CA 1.555 53.523 52.037 -0.115 0.000 1.083 221 A CB -1.258 17.723 19.000 -0.031 0.000 1.019 221 A HN 2.164 nan 8.150 nan 0.000 0.607 222 T N -3.488 110.786 114.554 -0.468 0.000 2.822 222 T HA -0.233 4.117 4.350 -0.001 0.000 0.270 222 T C 1.331 175.473 174.700 -0.930 0.000 1.064 222 T CA 1.117 62.605 62.100 -1.020 0.000 1.131 222 T CB -1.210 67.207 68.868 -0.751 0.000 0.858 222 T HN 0.918 nan 8.240 nan 0.000 0.483 223 C N -0.057 118.829 119.300 -0.691 0.000 0.173 223 C HA -0.203 4.256 4.460 -0.001 0.000 0.017 223 C C 0.940 175.224 174.990 -1.175 0.000 0.172 223 C CA 0.351 58.709 59.018 -1.100 0.000 0.499 223 C CB -1.993 24.994 27.740 -1.255 0.000 3.212 223 C HN 0.894 nan 8.230 nan 0.000 1.118 227 S N 1.289 117.046 115.700 0.094 0.000 2.368 227 S HA 0.037 4.506 4.470 -0.001 0.000 0.225 227 S C 1.743 176.380 174.600 0.062 0.000 1.030 227 S CA 0.752 59.011 58.200 0.097 0.000 0.999 227 S CB -0.112 63.201 63.200 0.187 0.000 0.844 227 S HN 0.249 nan 8.310 nan 0.000 0.459 228 L N 1.144 122.421 121.223 0.089 0.000 2.093 228 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 228 L C 1.977 178.892 176.870 0.077 0.000 1.085 228 L CA 1.173 56.047 54.840 0.056 0.000 0.755 228 L CB -0.390 41.708 42.059 0.066 0.000 0.904 228 L HN 0.355 nan 8.230 nan 0.000 0.435 229 L N -0.832 120.445 121.223 0.090 0.000 2.017 229 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 229 L C 2.794 179.739 176.870 0.125 0.000 1.073 229 L CA 1.164 56.086 54.840 0.136 0.000 0.745 229 L CB -0.658 41.464 42.059 0.104 0.000 0.894 229 L HN 0.338 nan 8.230 nan 0.000 0.432 230 Q N -0.383 119.435 119.800 0.030 0.000 2.084 230 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 230 Q C 2.237 178.286 176.000 0.082 0.000 0.978 230 Q CA 2.070 57.859 55.803 -0.023 0.000 0.844 230 Q CB -0.669 27.934 28.738 -0.224 0.000 0.898 230 Q HN 0.511 nan 8.270 nan 0.000 0.426 231 T N 2.005 116.587 114.554 0.047 0.000 2.720 231 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 231 T C 2.066 176.859 174.700 0.155 0.000 1.037 231 T CA 0.960 63.109 62.100 0.082 0.000 1.144 231 T CB -0.202 68.690 68.868 0.039 0.000 0.864 231 T HN 0.183 nan 8.240 nan 0.000 0.444 232 L N -0.314 121.002 121.223 0.155 0.000 2.109 232 L HA 0.072 4.411 4.340 -0.001 0.000 0.207 232 L C 2.280 179.118 176.870 -0.053 0.000 1.086 232 L CA 1.107 56.057 54.840 0.183 0.000 0.760 232 L CB -0.616 41.628 42.059 0.308 0.000 0.910 232 L HN 0.208 nan 8.230 nan 0.000 0.437 233 F N 0.593 120.292 119.950 -0.418 0.000 2.161 233 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 233 F C 1.767 177.069 175.800 -0.830 0.000 1.089 233 F CA 1.497 58.893 58.000 -1.005 0.000 1.282 233 F CB -0.097 38.351 39.000 -0.919 0.000 1.010 233 F HN -0.103 nan 8.300 nan 0.000 0.485 234 F N -0.186 119.578 119.950 -0.310 0.000 2.731 234 F HA 0.116 4.642 4.527 -0.001 0.000 0.304 234 F C 0.886 176.596 175.800 -0.149 0.000 1.133 234 F CA 0.124 57.946 58.000 -0.295 0.000 1.380 234 F CB -0.291 38.591 39.000 -0.197 0.000 1.079 234 F HN -0.307 nan 8.300 nan 0.000 0.550 235 T N 0.585 115.091 114.554 -0.080 0.000 3.598 235 T HA 0.051 4.401 4.350 -0.001 0.000 0.343 235 T C 1.032 175.609 174.700 -0.205 0.000 1.697 235 T CA -0.184 61.872 62.100 -0.072 0.000 1.247 235 T CB -0.338 68.557 68.868 0.044 0.000 1.210 235 T HN 0.094 nan 8.240 nan 0.000 0.820 236 N N 2.012 120.565 118.700 -0.246 0.000 2.096 236 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 236 N C 1.820 177.193 175.510 -0.228 0.000 1.017 236 N CA 1.399 54.273 53.050 -0.294 0.000 0.870 236 N CB -0.121 38.234 38.487 -0.221 0.000 1.024 236 N HN 0.597 nan 8.380 nan 0.000 0.434 237 Q N -0.362 119.334 119.800 -0.174 0.000 2.124 237 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 237 Q C 1.920 177.853 176.000 -0.113 0.000 0.977 237 Q CA 0.971 56.693 55.803 -0.135 0.000 0.850 237 Q CB -0.102 28.553 28.738 -0.139 0.000 0.901 237 Q HN 0.377 nan 8.270 nan 0.000 0.429 238 L N 0.540 121.701 121.223 -0.103 0.000 2.072 238 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 238 L C 2.375 179.218 176.870 -0.044 0.000 1.079 238 L CA 1.728 56.559 54.840 -0.015 0.000 0.752 238 L CB -0.612 41.507 42.059 0.099 0.000 0.906 238 L HN 0.124 nan 8.230 nan 0.000 0.436 239 R N -0.048 120.326 120.500 -0.211 0.000 2.094 239 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 239 R C 2.331 178.387 176.300 -0.407 0.000 1.137 239 R CA 2.262 58.127 56.100 -0.391 0.000 0.943 239 R CB -0.200 29.641 30.300 -0.764 0.000 0.850 239 R HN 0.411 nan 8.270 nan 0.000 0.433 240 K N -0.227 120.017 120.400 -0.259 0.000 2.032 240 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 240 K C 2.117 178.715 176.600 -0.003 0.000 1.048 240 K CA 1.634 57.875 56.287 -0.077 0.000 0.927 240 K CB -0.262 32.229 32.500 -0.015 0.000 0.712 240 K HN 0.245 nan 8.250 nan 0.000 0.441 241 A N 1.014 123.825 122.820 -0.015 0.000 1.978 241 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 241 A C 2.371 179.984 177.584 0.048 0.000 1.170 241 A CA 1.549 53.601 52.037 0.026 0.000 0.636 241 A CB -0.679 18.333 19.000 0.019 0.000 0.810 241 A HN 0.098 nan 8.150 nan 0.000 0.448 242 V N -1.140 118.791 119.914 0.027 0.000 2.307 242 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 242 V C 1.622 177.800 176.094 0.140 0.000 1.045 242 V CA 0.960 63.289 62.300 0.048 0.000 1.024 242 V CB -0.883 30.963 31.823 0.039 0.000 0.651 242 V HN 0.602 nan 8.190 nan 0.000 0.449 247 T N -3.303 111.264 114.554 0.022 0.000 3.040 247 T HA -0.036 4.314 4.350 -0.001 0.000 0.250 247 T C 1.340 176.044 174.700 0.007 0.000 1.058 247 T CA 0.110 62.218 62.100 0.013 0.000 0.988 247 T CB 0.091 68.968 68.868 0.015 0.000 0.993 247 T HN 0.303 nan 8.240 nan 0.000 0.519 248 E N 2.293 122.498 120.200 0.008 0.000 2.279 248 E HA -0.166 4.183 4.350 -0.001 0.000 0.205 248 E C 1.881 178.480 176.600 -0.001 0.000 1.028 248 E CA 1.753 58.155 56.400 0.002 0.000 0.830 248 E CB -0.933 28.770 29.700 0.005 0.000 0.736 248 E HN 0.670 nan 8.360 nan 0.000 0.478 249 G N 0.792 109.592 108.800 0.000 0.000 3.277 249 G HA2 0.042 4.002 3.960 -0.001 0.000 0.243 249 G HA3 0.042 4.002 3.960 -0.001 0.000 0.243 249 G C -0.278 174.620 174.900 -0.003 0.000 1.107 249 G CA -0.358 44.741 45.100 -0.002 0.000 0.771 249 G HN 0.053 nan 8.290 nan 0.000 0.544 250 D N 0.442 120.840 120.400 -0.003 0.000 2.360 250 D HA 0.296 4.935 4.640 -0.001 0.000 0.242 250 D C -0.360 175.936 176.300 -0.007 0.000 1.184 250 D CA -0.121 53.876 54.000 -0.004 0.000 0.930 250 D CB 1.128 41.925 40.800 -0.004 0.000 1.161 250 D HN -0.011 nan 8.370 nan 0.000 0.447 251 D N -0.446 119.950 120.400 -0.007 0.000 2.380 251 D HA 0.064 4.703 4.640 -0.001 0.000 0.230 251 D C 0.983 177.276 176.300 -0.011 0.000 1.154 251 D CA -0.151 53.844 54.000 -0.009 0.000 0.859 251 D CB 0.914 41.710 40.800 -0.008 0.000 1.045 251 D HN 0.154 nan 8.370 nan 0.000 0.495 252 S N 2.717 118.409 115.700 -0.014 0.000 2.421 252 S HA -0.229 4.241 4.470 -0.001 0.000 0.239 252 S C 1.302 175.893 174.600 -0.015 0.000 1.054 252 S CA 1.822 60.012 58.200 -0.016 0.000 1.035 252 S CB -0.017 63.172 63.200 -0.020 0.000 0.840 252 S HN 0.395 nan 8.310 nan 0.000 0.475 253 S N -0.538 115.153 115.700 -0.015 0.000 2.575 253 S HA 0.385 4.854 4.470 -0.001 0.000 0.237 253 S C 0.927 175.517 174.600 -0.016 0.000 0.975 253 S CA -0.513 57.677 58.200 -0.017 0.000 0.960 253 S CB 0.386 63.576 63.200 -0.016 0.000 0.822 253 S HN 0.490 nan 8.310 nan 0.000 0.472 254 K N 0.505 120.898 120.400 -0.012 0.000 2.589 254 K HA 0.182 4.501 4.320 -0.001 0.000 0.218 254 K C 0.111 176.709 176.600 -0.004 0.000 1.468 254 K CA 0.140 56.422 56.287 -0.008 0.000 1.002 254 K CB 0.783 33.279 32.500 -0.006 0.000 1.200 254 K HN 0.134 nan 8.250 nan 0.000 0.614 255 S N 1.273 116.970 115.700 -0.006 0.000 2.399 255 S HA 0.164 4.634 4.470 -0.001 0.000 0.301 255 S C 1.245 175.842 174.600 -0.006 0.000 1.093 255 S CA -0.580 57.616 58.200 -0.006 0.000 1.077 255 S CB 1.035 64.230 63.200 -0.008 0.000 0.980 255 S HN 0.056 nan 8.310 nan 0.000 0.494 256 V N 7.981 127.894 119.914 -0.003 0.000 2.295 256 V HA -0.063 4.056 4.120 -0.001 0.000 0.246 256 V C -0.686 175.383 176.094 -0.042 0.000 1.049 256 V CA 1.569 63.867 62.300 -0.002 0.000 1.024 256 V CB -1.612 30.200 31.823 -0.018 0.000 0.648 256 V HN 0.617 nan 8.190 nan 0.000 0.447 257 P HA -0.191 nan 4.420 nan 0.000 0.215 257 P C 2.065 179.339 177.300 -0.045 0.000 1.157 257 P CA 1.474 64.543 63.100 -0.052 0.000 0.874 257 P CB -0.093 31.590 31.700 -0.028 0.000 0.790 258 L N -0.962 120.247 121.223 -0.023 0.000 2.093 258 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 258 L C 2.008 178.866 176.870 -0.021 0.000 1.085 258 L CA 2.073 56.906 54.840 -0.012 0.000 0.755 258 L CB -1.177 40.877 42.059 -0.008 0.000 0.904 258 L HN -0.049 nan 8.230 nan 0.000 0.435 259 A N -0.174 122.628 122.820 -0.029 0.000 1.930 259 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 259 A C 2.256 179.799 177.584 -0.068 0.000 1.175 259 A CA 1.284 53.305 52.037 -0.027 0.000 0.627 259 A CB -0.588 18.410 19.000 -0.002 0.000 0.815 259 A HN 0.484 nan 8.150 nan 0.000 0.443 260 L N -0.805 120.332 121.223 -0.144 0.000 2.156 260 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 260 L C 2.787 179.411 176.870 -0.410 0.000 1.095 260 L CA 1.290 55.917 54.840 -0.354 0.000 0.770 260 L CB -0.331 41.470 42.059 -0.429 0.000 0.914 260 L HN 0.532 nan 8.230 nan 0.000 0.439 261 Q N -0.727 118.989 119.800 -0.141 0.000 2.046 261 Q HA -0.263 4.076 4.340 -0.001 0.000 0.200 261 Q C 2.203 178.335 176.000 0.220 0.000 0.975 261 Q CA 1.482 57.345 55.803 0.101 0.000 0.836 261 Q CB -0.168 28.666 28.738 0.159 0.000 0.896 261 Q HN 0.393 nan 8.270 nan 0.000 0.428 262 R N 0.510 121.070 120.500 0.101 0.000 2.096 262 R HA -0.178 4.162 4.340 -0.001 0.000 0.240 262 R C 2.146 178.562 176.300 0.192 0.000 1.139 262 R CA 1.657 57.826 56.100 0.115 0.000 0.952 262 R CB -0.251 30.069 30.300 0.034 0.000 0.854 262 R HN 0.113 nan 8.270 nan 0.000 0.436 263 V N 0.754 120.738 119.914 0.116 0.000 2.295 263 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 263 V C 2.290 178.568 176.094 0.306 0.000 1.049 263 V CA 1.732 64.116 62.300 0.140 0.000 1.024 263 V CB -0.712 31.145 31.823 0.056 0.000 0.648 263 V HN 0.233 nan 8.190 nan 0.000 0.447 264 F N -0.381 119.680 119.950 0.185 0.000 2.126 264 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 264 F C 2.410 178.475 175.800 0.443 0.000 1.096 264 F CA 1.331 59.513 58.000 0.303 0.000 1.255 264 F CB -1.348 37.815 39.000 0.271 0.000 0.997 264 F HN 0.251 nan 8.300 nan 0.000 0.479 265 Y N 1.219 121.849 120.300 0.551 0.000 2.145 265 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 265 Y C 2.384 178.460 175.900 0.294 0.000 1.145 265 Y CA 1.847 60.184 58.100 0.394 0.000 1.148 265 Y CB -0.386 38.219 38.460 0.243 0.000 0.981 265 Y HN -0.061 nan 8.280 nan 0.000 0.507 266 E N 0.619 121.109 120.200 0.483 0.000 2.023 266 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 266 E C 2.381 179.032 176.600 0.084 0.000 1.003 266 E CA 1.725 58.299 56.400 0.290 0.000 0.809 266 E CB -0.803 29.019 29.700 0.203 0.000 0.755 266 E HN 0.555 nan 8.360 nan 0.000 0.449 267 L N 0.637 121.830 121.223 -0.049 0.000 2.129 267 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 267 L C 2.755 179.485 176.870 -0.234 0.000 1.087 267 L CA 1.360 55.977 54.840 -0.372 0.000 0.757 267 L CB -0.293 41.089 42.059 -1.130 0.000 0.896 267 L HN 0.219 nan 8.230 nan 0.000 0.434 268 Q N -1.532 118.255 119.800 -0.020 0.000 2.212 268 Q HA -0.131 4.208 4.340 -0.001 0.000 0.199 268 Q C 1.951 177.752 176.000 -0.332 0.000 0.950 268 Q CA 0.926 56.705 55.803 -0.040 0.000 0.863 268 Q CB 0.296 28.974 28.738 -0.100 0.000 0.944 268 Q HN 0.568 nan 8.270 nan 0.000 0.465 269 H N -1.173 117.813 119.070 -0.140 0.000 2.430 269 H HA 0.183 4.738 4.556 -0.001 0.000 0.297 269 H C 0.672 175.979 175.328 -0.035 0.000 1.016 269 H CA 0.462 56.422 56.048 -0.147 0.000 1.294 269 H CB 0.016 29.573 29.762 -0.342 0.000 1.465 269 H HN 0.097 nan 8.280 nan 0.000 0.547 270 S N 1.174 116.951 115.700 0.128 0.000 2.554 270 S HA -0.092 4.378 4.470 -0.001 0.000 0.290 270 S C 0.836 175.483 174.600 0.077 0.000 1.309 270 S CA 0.017 58.280 58.200 0.106 0.000 1.047 270 S CB 0.336 63.598 63.200 0.103 0.000 0.828 270 S HN 0.261 nan 8.310 nan 0.000 0.509 271 D N 2.175 122.619 120.400 0.072 0.000 2.398 271 D HA 0.301 4.940 4.640 -0.001 0.000 0.210 271 D C 0.035 176.372 176.300 0.061 0.000 1.094 271 D CA 0.353 54.391 54.000 0.063 0.000 0.839 271 D CB 0.350 41.183 40.800 0.056 0.000 0.963 271 D HN 0.410 nan 8.370 nan 0.000 0.506 272 K N 0.424 120.861 120.400 0.062 0.000 2.340 272 K HA 0.458 4.777 4.320 -0.001 0.000 0.244 272 K C -2.711 173.923 176.600 0.057 0.000 0.973 272 K CA -2.140 54.181 56.287 0.057 0.000 0.828 272 K CB 2.265 34.796 32.500 0.051 0.000 1.226 272 K HN -0.265 nan 8.250 nan 0.000 0.437 273 P HA -0.038 nan 4.420 nan 0.000 0.264 273 P C -0.931 176.396 177.300 0.045 0.000 1.183 273 P CA -0.124 63.008 63.100 0.053 0.000 0.763 273 P CB 0.468 32.198 31.700 0.051 0.000 0.807 274 V N 3.573 123.510 119.914 0.038 0.000 2.509 274 V HA 0.499 4.618 4.120 -0.001 0.000 0.284 274 V C 1.128 177.240 176.094 0.028 0.000 1.047 274 V CA -0.144 62.177 62.300 0.035 0.000 0.952 274 V CB 1.107 32.944 31.823 0.023 0.000 0.988 274 V HN 0.709 nan 8.190 nan 0.000 0.469 275 G N 1.969 110.786 108.800 0.029 0.000 2.547 275 G HA2 0.526 4.485 3.960 -0.001 0.000 0.291 275 G HA3 0.526 4.485 3.960 -0.001 0.000 0.291 275 G C 0.444 175.354 174.900 0.016 0.000 1.211 275 G CA 0.364 45.475 45.100 0.018 0.000 0.950 275 G HN 0.924 nan 8.290 nan 0.000 0.504 276 T N -3.285 111.272 114.554 0.005 0.000 3.488 276 T HA 0.218 4.567 4.350 -0.001 0.000 0.312 276 T C 1.291 175.988 174.700 -0.005 0.000 0.931 276 T CA -0.241 61.864 62.100 0.009 0.000 0.982 276 T CB 0.125 69.001 68.868 0.012 0.000 1.198 276 T HN 0.425 nan 8.240 nan 0.000 0.545 277 K N 1.803 122.196 120.400 -0.012 0.000 2.063 277 K HA -0.028 4.292 4.320 -0.001 0.000 0.208 277 K C 1.935 178.513 176.600 -0.036 0.000 1.048 277 K CA 1.387 57.660 56.287 -0.024 0.000 0.928 277 K CB -0.090 32.400 32.500 -0.017 0.000 0.713 277 K HN 0.335 nan 8.250 nan 0.000 0.442 278 K N 0.822 121.208 120.400 -0.023 0.000 2.283 278 K HA -0.039 4.281 4.320 -0.001 0.000 0.202 278 K C 2.028 178.608 176.600 -0.033 0.000 1.048 278 K CA 0.499 56.769 56.287 -0.028 0.000 0.948 278 K CB 0.044 32.534 32.500 -0.015 0.000 0.742 278 K HN 0.145 nan 8.250 nan 0.000 0.458 279 L N 0.798 122.011 121.223 -0.016 0.000 2.068 279 L HA -0.148 4.191 4.340 -0.001 0.000 0.204 279 L C 2.382 179.180 176.870 -0.120 0.000 1.076 279 L CA 1.571 56.431 54.840 0.034 0.000 0.753 279 L CB -0.507 41.615 42.059 0.105 0.000 0.910 279 L HN 0.321 nan 8.230 nan 0.000 0.439 280 T N -2.857 111.561 114.554 -0.226 0.000 2.821 280 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 280 T C 1.767 176.131 174.700 -0.561 0.000 1.046 280 T CA 1.037 62.794 62.100 -0.572 0.000 1.139 280 T CB -0.289 68.495 68.868 -0.140 0.000 0.871 280 T HN 0.282 nan 8.240 nan 0.000 0.454 281 K N 1.276 121.520 120.400 -0.260 0.000 2.097 281 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 281 K C 2.807 179.300 176.600 -0.178 0.000 1.049 281 K CA 1.203 57.390 56.287 -0.168 0.000 0.933 281 K CB -0.393 32.055 32.500 -0.086 0.000 0.717 281 K HN 0.388 nan 8.250 nan 0.000 0.442 282 S N 1.534 117.133 115.700 -0.169 0.000 2.377 282 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 282 S C 1.734 176.321 174.600 -0.022 0.000 1.042 282 S CA 1.848 60.013 58.200 -0.057 0.000 1.086 282 S CB -0.330 62.897 63.200 0.044 0.000 0.995 282 S HN 0.388 nan 8.310 nan 0.000 0.428 283 F N 0.208 120.081 119.950 -0.128 0.000 2.797 283 F HA 0.567 5.094 4.527 -0.001 0.000 0.302 283 F C 1.380 177.119 175.800 -0.101 0.000 1.130 283 F CA -0.112 57.767 58.000 -0.201 0.000 1.387 283 F CB -0.934 37.802 39.000 -0.439 0.000 1.107 283 F HN 0.331 nan 8.300 nan 0.000 0.577 284 G N -0.121 108.578 108.800 -0.169 0.000 2.212 284 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.255 284 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.255 284 G C -0.664 174.379 174.900 0.238 0.000 1.062 284 G CA -0.210 44.903 45.100 0.022 0.000 0.815 284 G HN 0.323 nan 8.290 nan 0.000 0.497 285 W N 0.576 121.692 121.300 -0.306 0.000 2.347 285 W HA 0.673 5.332 4.660 -0.001 0.000 0.321 285 W C 0.647 177.105 176.519 -0.103 0.000 0.971 285 W CA -1.138 56.073 57.345 -0.224 0.000 1.508 285 W CB 0.307 29.504 29.460 -0.438 0.000 1.299 285 W HN 0.378 nan 8.180 nan 0.000 0.399 286 E N 0.161 120.432 120.200 0.118 0.000 2.606 286 E HA 0.014 4.363 4.350 -0.001 0.000 0.224 286 E C 0.898 177.536 176.600 0.063 0.000 0.930 286 E CA 0.089 56.542 56.400 0.087 0.000 1.125 286 E CB 0.723 30.442 29.700 0.031 0.000 1.123 286 E HN 0.164 nan 8.360 nan 0.000 0.522 287 T N -1.315 113.260 114.554 0.034 0.000 2.898 287 T HA 0.194 4.544 4.350 -0.001 0.000 0.301 287 T C 1.470 176.185 174.700 0.024 0.000 1.049 287 T CA -0.471 61.632 62.100 0.006 0.000 1.095 287 T CB 1.222 70.068 68.868 -0.037 0.000 0.976 287 T HN -0.036 nan 8.240 nan 0.000 0.539 288 L N 1.077 122.307 121.223 0.011 0.000 2.034 288 L HA -0.177 4.163 4.340 -0.001 0.000 0.217 288 L C 2.079 178.960 176.870 0.019 0.000 1.077 288 L CA 2.147 56.996 54.840 0.016 0.000 0.769 288 L CB -0.528 41.533 42.059 0.002 0.000 0.890 288 L HN 0.888 nan 8.230 nan 0.000 0.435 289 D N -2.101 118.290 120.400 -0.016 0.000 2.424 289 D HA -0.024 4.615 4.640 -0.001 0.000 0.220 289 D C 1.639 177.883 176.300 -0.093 0.000 1.150 289 D CA 0.663 54.641 54.000 -0.038 0.000 0.831 289 D CB -0.106 40.655 40.800 -0.064 0.000 0.981 289 D HN 0.241 nan 8.370 nan 0.000 0.500 290 S N -0.702 114.950 115.700 -0.079 0.000 2.400 290 S HA -0.090 4.379 4.470 -0.001 0.000 0.232 290 S C 0.680 175.064 174.600 -0.359 0.000 1.025 290 S CA 0.198 58.247 58.200 -0.253 0.000 0.993 290 S CB -0.676 62.413 63.200 -0.186 0.000 0.808 290 S HN 0.167 nan 8.310 nan 0.000 0.478 294 H N 0.209 119.203 119.070 -0.127 0.000 2.928 294 H HA 0.366 4.921 4.556 -0.001 0.000 0.371 294 H C -0.987 174.439 175.328 0.163 0.000 1.186 294 H CA -0.479 55.535 56.048 -0.057 0.000 1.134 294 H CB 1.996 31.603 29.762 -0.257 0.000 1.824 294 H HN 0.133 nan 8.280 nan 0.000 0.554 295 D N -0.869 119.628 120.400 0.160 0.000 2.374 295 D HA 0.232 4.872 4.640 -0.001 0.000 0.239 295 D C 1.398 177.379 176.300 -0.532 0.000 0.991 295 D CA -0.813 53.097 54.000 -0.151 0.000 0.960 295 D CB 0.994 41.737 40.800 -0.095 0.000 1.284 295 D HN 0.208 nan 8.370 nan 0.000 0.512 296 V N -0.569 118.818 119.914 -0.879 0.000 2.282 296 V HA -0.387 3.732 4.120 -0.001 0.000 0.249 296 V C 1.987 177.904 176.094 -0.295 0.000 1.057 296 V CA 2.046 63.928 62.300 -0.695 0.000 1.032 296 V CB -1.712 29.912 31.823 -0.331 0.000 0.645 296 V HN 0.624 nan 8.190 nan 0.000 0.447 297 Q N 0.527 120.220 119.800 -0.178 0.000 2.268 297 Q HA -0.255 4.085 4.340 -0.001 0.000 0.210 297 Q C 2.185 178.138 176.000 -0.077 0.000 0.988 297 Q CA 2.220 57.969 55.803 -0.090 0.000 0.883 297 Q CB -0.400 28.316 28.738 -0.036 0.000 0.911 297 Q HN 0.798 nan 8.270 nan 0.000 0.430 298 E N 0.371 120.535 120.200 -0.060 0.000 2.166 298 E HA 0.013 4.362 4.350 -0.001 0.000 0.192 298 E C 1.991 178.551 176.600 -0.066 0.000 0.967 298 E CA 0.041 56.436 56.400 -0.009 0.000 0.840 298 E CB 0.063 29.826 29.700 0.105 0.000 0.795 298 E HN 0.272 nan 8.360 nan 0.000 0.470 299 L N 0.855 122.038 121.223 -0.065 0.000 1.994 299 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 299 L C 2.530 179.207 176.870 -0.321 0.000 1.071 299 L CA 1.162 55.856 54.840 -0.243 0.000 0.745 299 L CB -0.308 41.755 42.059 0.007 0.000 0.892 299 L HN 0.341 nan 8.230 nan 0.000 0.431 300 C N 0.346 119.516 119.300 -0.217 0.000 2.398 300 C HA -0.224 4.235 4.460 -0.001 0.000 0.276 300 C C 2.910 177.760 174.990 -0.234 0.000 1.222 300 C CA 1.169 60.062 59.018 -0.208 0.000 1.746 300 C CB -0.942 26.704 27.740 -0.157 0.000 2.039 300 C HN 0.456 nan 8.230 nan 0.000 0.470 301 R N -0.396 119.978 120.500 -0.210 0.000 2.115 301 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 301 R C 1.951 178.101 176.300 -0.250 0.000 1.111 301 R CA 1.405 57.374 56.100 -0.218 0.000 0.976 301 R CB -0.390 29.808 30.300 -0.170 0.000 0.870 301 R HN 0.465 nan 8.270 nan 0.000 0.445 302 V N 1.626 121.349 119.914 -0.318 0.000 2.223 302 V HA -0.264 3.856 4.120 -0.001 0.000 0.244 302 V C 2.283 178.141 176.094 -0.393 0.000 1.045 302 V CA 1.809 63.866 62.300 -0.405 0.000 1.000 302 V CB -0.514 30.878 31.823 -0.718 0.000 0.635 302 V HN 0.166 nan 8.190 nan 0.000 0.445 303 L N -0.605 120.349 121.223 -0.448 0.000 1.955 303 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 303 L C 2.412 179.146 176.870 -0.227 0.000 1.072 303 L CA 1.813 56.445 54.840 -0.346 0.000 0.755 303 L CB -0.843 41.026 42.059 -0.318 0.000 0.888 303 L HN 0.216 nan 8.230 nan 0.000 0.432 304 L N -0.602 120.493 121.223 -0.213 0.000 2.042 304 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 304 L C 2.297 179.083 176.870 -0.140 0.000 1.076 304 L CA 1.183 55.925 54.840 -0.162 0.000 0.749 304 L CB -0.813 41.116 42.059 -0.218 0.000 0.893 304 L HN 0.339 nan 8.230 nan 0.000 0.432 305 D N -0.109 120.184 120.400 -0.179 0.000 2.178 305 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 305 D C 1.935 178.168 176.300 -0.112 0.000 0.980 305 D CA 1.096 55.004 54.000 -0.153 0.000 0.842 305 D CB -0.203 40.495 40.800 -0.170 0.000 0.948 305 D HN 0.255 nan 8.370 nan 0.000 0.472 306 N N -0.586 118.039 118.700 -0.126 0.000 2.216 306 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 306 N C 1.716 177.185 175.510 -0.069 0.000 1.017 306 N CA 0.335 53.327 53.050 -0.096 0.000 0.861 306 N CB 0.149 38.567 38.487 -0.115 0.000 0.986 306 N HN -0.064 nan 8.380 nan 0.000 0.428 307 V N 0.603 120.473 119.914 -0.073 0.000 2.488 307 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 307 V C 2.133 178.220 176.094 -0.012 0.000 1.046 307 V CA 1.330 63.605 62.300 -0.042 0.000 1.053 307 V CB -0.341 31.457 31.823 -0.043 0.000 0.679 307 V HN 0.409 nan 8.190 nan 0.000 0.458 308 E N 0.839 121.033 120.200 -0.010 0.000 2.153 308 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 308 E C 2.065 178.670 176.600 0.008 0.000 0.988 308 E CA 1.456 57.867 56.400 0.018 0.000 0.811 308 E CB -0.179 29.537 29.700 0.026 0.000 0.746 308 E HN 0.739 nan 8.360 nan 0.000 0.466 309 N N 0.582 119.275 118.700 -0.011 0.000 2.376 309 N HA -0.097 4.642 4.740 -0.001 0.000 0.177 309 N C 0.888 176.395 175.510 -0.005 0.000 1.024 309 N CA 0.369 53.413 53.050 -0.010 0.000 0.893 309 N CB 0.070 38.544 38.487 -0.022 0.000 0.980 309 N HN -0.098 nan 8.380 nan 0.000 0.439 313 G N 1.159 109.966 108.800 0.012 0.000 2.176 313 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.232 313 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.232 313 G C 0.119 175.027 174.900 0.013 0.000 0.986 313 G CA 0.430 45.537 45.100 0.011 0.000 0.643 313 G HN 0.761 nan 8.290 nan 0.000 0.522 314 T N -2.783 111.780 114.554 0.015 0.000 2.919 314 T HA 0.517 4.866 4.350 -0.001 0.000 0.282 314 T C 1.942 176.652 174.700 0.017 0.000 1.020 314 T CA 0.523 62.634 62.100 0.018 0.000 0.994 314 T CB 1.275 70.157 68.868 0.023 0.000 1.180 314 T HN 1.213 nan 8.240 nan 0.000 0.566 315 C N -0.157 119.154 119.300 0.019 0.000 2.500 315 C HA 0.349 4.808 4.460 -0.001 0.000 0.273 315 C C 1.873 176.873 174.990 0.016 0.000 1.428 315 C CA 0.007 59.035 59.018 0.017 0.000 1.766 315 C CB -1.538 26.214 27.740 0.019 0.000 1.817 315 C HN 0.640 nan 8.230 nan 0.000 0.543 316 V N 1.032 120.959 119.914 0.021 0.000 3.427 316 V HA 0.190 4.310 4.120 -0.001 0.000 0.305 316 V C 0.907 177.013 176.094 0.020 0.000 1.412 316 V CA 0.016 62.328 62.300 0.020 0.000 1.086 316 V CB -0.448 31.393 31.823 0.029 0.000 0.964 316 V HN 0.679 nan 8.190 nan 0.000 0.439 317 E N 0.508 120.719 120.200 0.019 0.000 2.452 317 E HA 0.256 4.606 4.350 -0.001 0.000 0.261 317 E C 1.159 177.770 176.600 0.020 0.000 0.987 317 E CA 0.938 57.350 56.400 0.021 0.000 0.926 317 E CB 0.331 30.041 29.700 0.017 0.000 0.934 317 E HN 0.533 nan 8.360 nan 0.000 0.452 318 G N 3.260 112.077 108.800 0.030 0.000 2.136 318 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.242 318 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.242 318 G C 0.817 175.732 174.900 0.024 0.000 0.989 318 G CA 0.543 45.661 45.100 0.031 0.000 0.682 318 G HN 0.627 nan 8.290 nan 0.000 0.522 319 T N 0.813 115.385 114.554 0.030 0.000 2.904 319 T HA 0.036 4.385 4.350 -0.001 0.000 0.267 319 T C 2.558 177.285 174.700 0.044 0.000 1.059 319 T CA 1.211 63.320 62.100 0.015 0.000 1.137 319 T CB -0.049 68.831 68.868 0.020 0.000 0.879 319 T HN 0.328 nan 8.240 nan 0.000 0.467 320 I N 1.544 122.190 120.570 0.125 0.000 2.142 320 I HA -0.061 4.108 4.170 -0.001 0.000 0.240 320 I C -0.654 175.612 176.117 0.247 0.000 1.078 320 I CA 1.323 62.789 61.300 0.277 0.000 1.343 320 I CB -2.470 35.695 38.000 0.275 0.000 1.046 320 I HN 0.160 nan 8.210 nan 0.000 0.405 321 P HA -0.174 nan 4.420 nan 0.000 0.216 321 P C 1.768 178.989 177.300 -0.131 0.000 1.153 321 P CA 1.524 64.608 63.100 -0.027 0.000 0.848 321 P CB -0.120 31.591 31.700 0.018 0.000 0.787 322 K N -0.144 120.201 120.400 -0.092 0.000 2.113 322 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 322 K C 1.812 178.284 176.600 -0.215 0.000 1.047 322 K CA 1.398 57.606 56.287 -0.132 0.000 0.928 322 K CB -0.517 31.924 32.500 -0.099 0.000 0.716 322 K HN 0.121 nan 8.250 nan 0.000 0.446 323 L N -0.970 120.076 121.223 -0.295 0.000 2.145 323 L HA 0.015 4.354 4.340 -0.001 0.000 0.201 323 L C 1.819 178.260 176.870 -0.716 0.000 1.075 323 L CA 0.732 55.224 54.840 -0.580 0.000 0.773 323 L CB -0.094 41.428 42.059 -0.894 0.000 0.936 323 L HN 0.110 nan 8.230 nan 0.000 0.451 324 F N -1.220 118.595 119.950 -0.226 0.000 2.678 324 F HA 0.191 4.717 4.527 -0.001 0.000 0.291 324 F C 1.452 176.924 175.800 -0.546 0.000 1.123 324 F CA -0.382 57.436 58.000 -0.303 0.000 1.395 324 F CB 0.110 39.014 39.000 -0.159 0.000 1.121 324 F HN -0.151 nan 8.300 nan 0.000 0.592 325 R N 1.510 121.635 120.500 -0.625 0.000 2.438 325 R HA 0.486 4.825 4.340 -0.001 0.000 0.287 325 R C -0.215 175.681 176.300 -0.674 0.000 1.077 325 R CA 0.163 55.710 56.100 -0.922 0.000 1.034 325 R CB 0.503 30.254 30.300 -0.916 0.000 0.993 325 R HN 0.267 nan 8.270 nan 0.000 0.459 326 G N 2.693 110.892 108.800 -1.000 0.000 2.658 326 G HA2 0.409 4.368 3.960 -0.001 0.000 0.292 326 G HA3 0.409 4.368 3.960 -0.001 0.000 0.292 326 G C -1.214 173.403 174.900 -0.472 0.000 1.320 326 G CA -0.608 43.960 45.100 -0.887 0.000 0.933 326 G HN 0.423 nan 8.290 nan 0.000 0.476 330 S N 5.460 121.093 115.700 -0.112 0.000 2.442 330 S HA 0.856 5.325 4.470 -0.001 0.000 0.297 330 S C -0.894 173.732 174.600 0.044 0.000 1.131 330 S CA -0.520 57.635 58.200 -0.075 0.000 1.092 330 S CB 1.012 64.189 63.200 -0.038 0.000 0.998 330 S HN 0.790 nan 8.310 nan 0.000 0.478 331 Y N 0.957 121.198 120.300 -0.099 0.000 2.602 331 Y HA 0.838 5.387 4.550 -0.001 0.000 0.342 331 Y C -1.146 174.662 175.900 -0.153 0.000 1.029 331 Y CA -2.563 55.470 58.100 -0.112 0.000 1.080 331 Y CB 0.292 38.694 38.460 -0.097 0.000 1.284 331 Y HN 0.456 nan 8.280 nan 0.000 0.485 332 I N 2.186 122.659 120.570 -0.163 0.000 2.548 332 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 332 I C -1.326 174.568 176.117 -0.371 0.000 1.103 332 I CA -0.680 60.395 61.300 -0.376 0.000 1.049 332 I CB 2.369 40.039 38.000 -0.549 0.000 1.232 332 I HN 0.567 nan 8.210 nan 0.000 0.429 333 Q N 5.448 125.017 119.800 -0.386 0.000 2.325 333 Q HA 0.436 4.775 4.340 -0.001 0.000 0.270 333 Q C -1.309 174.591 176.000 -0.166 0.000 1.020 333 Q CA -0.278 55.365 55.803 -0.267 0.000 0.785 333 Q CB 1.653 30.207 28.738 -0.308 0.000 1.259 333 Q HN 0.722 nan 8.270 nan 0.000 0.452 334 C N 4.826 124.086 119.300 -0.066 0.000 2.632 334 C HA 0.195 4.655 4.460 -0.001 0.000 0.415 334 C C 1.441 176.409 174.990 -0.037 0.000 1.332 334 C CA -0.279 58.734 59.018 -0.008 0.000 1.874 334 C CB 0.086 27.864 27.740 0.063 0.000 2.596 334 C HN 0.935 nan 8.230 nan 0.000 0.590 335 K N 1.837 122.219 120.400 -0.030 0.000 1.973 335 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 335 K C 1.702 178.287 176.600 -0.026 0.000 1.045 335 K CA 1.632 57.900 56.287 -0.032 0.000 0.937 335 K CB 0.010 32.496 32.500 -0.023 0.000 0.721 335 K HN 0.619 nan 8.250 nan 0.000 0.438 336 E N 0.484 120.673 120.200 -0.018 0.000 2.014 336 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 336 E C 0.309 176.888 176.600 -0.034 0.000 0.980 336 E CA 0.492 56.880 56.400 -0.019 0.000 0.807 336 E CB 0.098 29.792 29.700 -0.009 0.000 0.770 336 E HN -0.059 nan 8.360 nan 0.000 0.451 337 V N 1.955 121.835 119.914 -0.057 0.000 2.732 337 V HA 0.060 4.179 4.120 -0.001 0.000 0.297 337 V C -0.091 175.935 176.094 -0.113 0.000 1.060 337 V CA -0.507 61.719 62.300 -0.124 0.000 1.038 337 V CB 1.267 32.922 31.823 -0.280 0.000 1.003 337 V HN 0.181 nan 8.190 nan 0.000 0.481 338 D N 2.853 123.191 120.400 -0.104 0.000 2.402 338 D HA 0.281 4.921 4.640 -0.001 0.000 0.235 338 D C -0.992 175.314 176.300 0.011 0.000 1.226 338 D CA 0.183 54.157 54.000 -0.043 0.000 0.918 338 D CB -0.143 40.646 40.800 -0.017 0.000 1.043 338 D HN 0.525 nan 8.370 nan 0.000 0.506 339 Y N 2.883 123.114 120.300 -0.115 0.000 2.390 339 Y HA 0.333 4.883 4.550 -0.001 0.000 0.324 339 Y C -1.663 174.222 175.900 -0.025 0.000 1.151 339 Y CA -1.036 57.036 58.100 -0.047 0.000 1.053 339 Y CB 1.100 39.534 38.460 -0.043 0.000 1.277 339 Y HN 0.330 nan 8.280 nan 0.000 0.432 340 R N 4.212 124.371 120.500 -0.567 0.000 2.621 340 R HA 0.661 5.000 4.340 -0.001 0.000 0.284 340 R C -1.710 174.279 176.300 -0.520 0.000 0.998 340 R CA -0.606 55.245 56.100 -0.416 0.000 0.895 340 R CB 2.098 32.264 30.300 -0.224 0.000 1.195 340 R HN 0.637 nan 8.270 nan 0.000 0.450 341 S N 2.502 118.013 115.700 -0.315 0.000 2.478 341 S HA 0.387 4.856 4.470 -0.001 0.000 0.312 341 S C -1.260 173.311 174.600 -0.049 0.000 1.094 341 S CA -0.733 57.369 58.200 -0.163 0.000 1.081 341 S CB 1.060 64.269 63.200 0.015 0.000 1.007 341 S HN 0.571 nan 8.310 nan 0.000 0.475 342 D N 3.041 123.429 120.400 -0.021 0.000 2.256 342 D HA 0.373 5.012 4.640 -0.001 0.000 0.246 342 D C -0.303 176.010 176.300 0.021 0.000 1.042 342 D CA -0.404 53.606 54.000 0.016 0.000 0.841 342 D CB 1.525 42.331 40.800 0.010 0.000 1.223 342 D HN 0.523 nan 8.370 nan 0.000 0.470 343 R N 2.574 123.087 120.500 0.022 0.000 2.631 343 R HA 0.225 4.564 4.340 -0.001 0.000 0.289 343 R C -0.863 175.446 176.300 0.014 0.000 1.303 343 R CA -0.604 55.511 56.100 0.025 0.000 0.989 343 R CB 1.045 31.366 30.300 0.035 0.000 1.208 343 R HN 0.372 nan 8.270 nan 0.000 0.461 344 R N 2.490 123.001 120.500 0.019 0.000 2.543 344 R HA 0.167 4.506 4.340 -0.001 0.000 0.277 344 R C -0.345 175.981 176.300 0.043 0.000 1.074 344 R CA 0.197 56.312 56.100 0.024 0.000 1.076 344 R CB 0.927 31.244 30.300 0.028 0.000 0.993 344 R HN 0.589 nan 8.270 nan 0.000 0.459 345 E N 0.608 120.846 120.200 0.063 0.000 2.392 345 E HA 0.261 4.610 4.350 -0.001 0.000 0.269 345 E C -1.219 175.474 176.600 0.155 0.000 0.924 345 E CA -0.843 55.617 56.400 0.100 0.000 0.784 345 E CB 2.082 31.839 29.700 0.095 0.000 1.292 345 E HN 0.394 nan 8.360 nan 0.000 0.447 346 D N 0.587 121.092 120.400 0.175 0.000 2.342 346 D HA 0.388 5.027 4.640 -0.001 0.000 0.243 346 D C -1.232 175.251 176.300 0.305 0.000 1.019 346 D CA -0.197 53.903 54.000 0.168 0.000 0.864 346 D CB 1.537 42.421 40.800 0.139 0.000 1.315 346 D HN 0.351 nan 8.370 nan 0.000 0.468 347 Y N -1.291 119.101 120.300 0.154 0.000 2.571 347 Y HA 0.451 5.000 4.550 -0.001 0.000 0.341 347 Y C -0.979 175.039 175.900 0.196 0.000 1.076 347 Y CA -0.943 57.297 58.100 0.232 0.000 1.029 347 Y CB 0.665 39.237 38.460 0.186 0.000 1.308 347 Y HN 0.212 nan 8.280 nan 0.000 0.461 348 Y N 0.819 121.227 120.300 0.180 0.000 2.481 348 Y HA 0.276 4.825 4.550 -0.001 0.000 0.247 348 Y C -0.593 175.438 175.900 0.220 0.000 1.151 348 Y CA -0.282 57.883 58.100 0.108 0.000 1.238 348 Y CB 0.661 39.148 38.460 0.045 0.000 1.179 348 Y HN 0.818 nan 8.280 nan 0.000 0.524 349 D N -1.387 119.304 120.400 0.485 0.000 2.710 349 D HA 0.353 4.992 4.640 -0.001 0.000 0.276 349 D C -1.224 175.235 176.300 0.264 0.000 1.267 349 D CA -0.497 53.724 54.000 0.368 0.000 0.772 349 D CB 0.863 41.826 40.800 0.271 0.000 1.299 349 D HN -0.087 nan 8.370 nan 0.000 0.421 350 I N 0.092 120.722 120.570 0.100 0.000 2.466 350 I HA 0.248 4.417 4.170 -0.001 0.000 0.289 350 I C -0.595 175.473 176.117 -0.081 0.000 1.026 350 I CA -0.766 60.481 61.300 -0.089 0.000 1.078 350 I CB 1.984 39.789 38.000 -0.325 0.000 1.249 350 I HN 0.173 nan 8.210 nan 0.000 0.429 351 Q N 6.607 126.394 119.800 -0.021 0.000 2.322 351 Q HA 0.552 4.892 4.340 -0.001 0.000 0.256 351 Q C -1.144 174.847 176.000 -0.015 0.000 0.960 351 Q CA -0.384 55.424 55.803 0.008 0.000 0.934 351 Q CB 1.882 30.656 28.738 0.061 0.000 1.200 351 Q HN 0.502 nan 8.270 nan 0.000 0.435 352 L N 1.429 122.598 121.223 -0.090 0.000 2.307 352 L HA 0.379 4.718 4.340 -0.001 0.000 0.284 352 L C 0.267 177.088 176.870 -0.082 0.000 1.023 352 L CA -0.723 54.043 54.840 -0.123 0.000 0.810 352 L CB 1.862 43.794 42.059 -0.212 0.000 1.231 352 L HN 0.512 nan 8.230 nan 0.000 0.423 353 S N 2.396 118.079 115.700 -0.030 0.000 2.531 353 S HA 0.296 4.765 4.470 -0.001 0.000 0.279 353 S C 0.765 175.321 174.600 -0.074 0.000 1.305 353 S CA -0.206 57.975 58.200 -0.033 0.000 1.058 353 S CB 0.453 63.655 63.200 0.004 0.000 0.899 353 S HN 0.599 nan 8.310 nan 0.000 0.493 354 I N 3.041 123.534 120.570 -0.128 0.000 3.883 354 I HA 0.221 4.390 4.170 -0.001 0.000 0.305 354 I C 0.961 177.067 176.117 -0.018 0.000 1.247 354 I CA -0.049 61.126 61.300 -0.209 0.000 1.350 354 I CB 0.144 37.877 38.000 -0.445 0.000 1.194 354 I HN 0.550 nan 8.210 nan 0.000 0.441 355 K N 1.385 121.779 120.400 -0.009 0.000 2.412 355 K HA 0.181 4.500 4.320 -0.001 0.000 0.284 355 K C 0.780 177.414 176.600 0.057 0.000 1.046 355 K CA 1.010 57.313 56.287 0.025 0.000 0.999 355 K CB 0.247 32.752 32.500 0.009 0.000 0.941 355 K HN 0.355 nan 8.250 nan 0.000 0.474 356 G N 3.320 112.168 108.800 0.080 0.000 2.141 356 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.242 356 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.242 356 G C -0.560 174.410 174.900 0.118 0.000 0.982 356 G CA 0.012 45.164 45.100 0.086 0.000 0.662 356 G HN 0.538 nan 8.290 nan 0.000 0.527 357 K N -0.106 120.398 120.400 0.173 0.000 2.318 357 K HA 0.577 4.896 4.320 -0.001 0.000 0.249 357 K C 0.695 177.445 176.600 0.251 0.000 0.942 357 K CA -0.843 55.584 56.287 0.232 0.000 0.808 357 K CB 2.071 34.772 32.500 0.336 0.000 1.189 357 K HN 0.160 nan 8.250 nan 0.000 0.428 358 K N 0.716 121.192 120.400 0.127 0.000 2.121 358 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 358 K C 0.765 177.183 176.600 -0.303 0.000 1.041 358 K CA 0.772 57.055 56.287 -0.007 0.000 0.969 358 K CB 0.188 32.681 32.500 -0.011 0.000 0.799 358 K HN 0.695 nan 8.250 nan 0.000 0.456 359 N N -0.178 118.325 118.700 -0.329 0.000 2.629 359 N HA 0.199 4.938 4.740 -0.001 0.000 0.279 359 N C 0.642 175.897 175.510 -0.424 0.000 1.344 359 N CA -0.517 52.168 53.050 -0.608 0.000 0.789 359 N CB 1.504 39.834 38.487 -0.261 0.000 1.508 359 N HN -0.188 nan 8.380 nan 0.000 0.516 360 I N -0.227 120.153 120.570 -0.316 0.000 2.423 360 I HA -0.244 3.926 4.170 -0.001 0.000 0.254 360 I C 1.893 178.185 176.117 0.291 0.000 1.151 360 I CA 1.360 62.778 61.300 0.197 0.000 1.421 360 I CB -0.317 37.830 38.000 0.245 0.000 1.079 360 I HN 0.473 nan 8.210 nan 0.000 0.431 361 F N 1.914 121.917 119.950 0.087 0.000 2.186 361 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 361 F C 2.329 178.274 175.800 0.242 0.000 1.090 361 F CA 1.651 59.759 58.000 0.180 0.000 1.307 361 F CB -0.131 38.947 39.000 0.130 0.000 1.019 361 F HN 0.048 nan 8.300 nan 0.000 0.489 362 E N -0.427 119.941 120.200 0.280 0.000 2.107 362 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 362 E C 2.303 178.975 176.600 0.120 0.000 0.982 362 E CA 1.176 57.687 56.400 0.184 0.000 0.809 362 E CB -0.255 29.584 29.700 0.232 0.000 0.756 362 E HN 0.324 nan 8.360 nan 0.000 0.459 363 S N 0.727 116.537 115.700 0.183 0.000 2.370 363 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 363 S C 1.624 176.191 174.600 -0.056 0.000 1.033 363 S CA 1.050 59.320 58.200 0.116 0.000 1.011 363 S CB -0.247 63.070 63.200 0.195 0.000 0.852 363 S HN 0.197 nan 8.310 nan 0.000 0.457 364 F N 0.932 120.750 119.950 -0.219 0.000 2.259 364 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 364 F C 2.257 177.903 175.800 -0.257 0.000 1.088 364 F CA 0.444 58.140 58.000 -0.506 0.000 1.358 364 F CB -0.331 37.870 39.000 -1.332 0.000 1.040 364 F HN -0.007 nan 8.300 nan 0.000 0.505 365 V N -0.102 119.817 119.914 0.009 0.000 2.307 365 V HA -0.329 3.791 4.120 -0.001 0.000 0.245 365 V C 1.969 178.126 176.094 0.105 0.000 1.045 365 V CA 2.380 64.735 62.300 0.092 0.000 1.024 365 V CB -0.520 31.288 31.823 -0.025 0.000 0.651 365 V HN 0.283 nan 8.190 nan 0.000 0.449 366 D N -1.551 118.894 120.400 0.074 0.000 2.144 366 D HA -0.243 4.396 4.640 -0.001 0.000 0.200 366 D C 2.021 178.349 176.300 0.047 0.000 0.978 366 D CA 1.156 55.192 54.000 0.060 0.000 0.833 366 D CB -0.179 40.654 40.800 0.056 0.000 0.961 366 D HN 0.501 nan 8.370 nan 0.000 0.470 367 Y N 0.403 120.648 120.300 -0.091 0.000 2.128 367 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 367 Y C 2.001 177.852 175.900 -0.082 0.000 1.154 367 Y CA 1.868 59.889 58.100 -0.132 0.000 1.149 367 Y CB -0.161 38.145 38.460 -0.256 0.000 0.976 367 Y HN 0.062 nan 8.280 nan 0.000 0.505 368 V N -1.543 118.466 119.914 0.157 0.000 3.649 368 V HA 0.424 4.543 4.120 -0.001 0.000 0.275 368 V C 1.028 177.161 176.094 0.065 0.000 1.281 368 V CA -0.068 62.291 62.300 0.099 0.000 1.143 368 V CB -1.745 30.217 31.823 0.232 0.000 0.892 368 V HN 0.353 nan 8.190 nan 0.000 0.441 369 A N 0.697 123.546 122.820 0.048 0.000 2.520 369 A HA 0.464 4.784 4.320 -0.001 0.000 0.235 369 A C 0.300 177.902 177.584 0.031 0.000 1.065 369 A CA 0.082 52.146 52.037 0.044 0.000 0.764 369 A CB 0.182 19.201 19.000 0.031 0.000 1.002 369 A HN 0.385 nan 8.150 nan 0.000 0.502 370 V N 2.460 122.400 119.914 0.044 0.000 2.637 370 V HA 0.138 4.257 4.120 -0.001 0.000 0.296 370 V C 0.694 176.786 176.094 -0.004 0.000 1.046 370 V CA 0.064 62.384 62.300 0.033 0.000 1.066 370 V CB 0.910 32.745 31.823 0.019 0.000 0.968 370 V HN 0.964 nan 8.190 nan 0.000 0.483 371 E N 3.218 123.404 120.200 -0.023 0.000 2.204 371 E HA 0.334 4.683 4.350 -0.001 0.000 0.276 371 E C -0.956 175.618 176.600 -0.043 0.000 0.974 371 E CA -0.822 55.558 56.400 -0.034 0.000 0.815 371 E CB 1.064 30.738 29.700 -0.042 0.000 1.119 371 E HN 0.565 nan 8.360 nan 0.000 0.393 372 Q N 3.402 123.184 119.800 -0.031 0.000 2.314 372 Q HA 0.342 4.681 4.340 -0.001 0.000 0.259 372 Q C -0.698 175.291 176.000 -0.018 0.000 0.951 372 Q CA -0.372 55.414 55.803 -0.029 0.000 0.909 372 Q CB 1.307 30.035 28.738 -0.018 0.000 1.236 372 Q HN 0.524 nan 8.270 nan 0.000 0.444 373 L N 3.744 124.957 121.223 -0.017 0.000 2.283 373 L HA 0.436 4.775 4.340 -0.001 0.000 0.281 373 L C 0.003 176.886 176.870 0.021 0.000 1.033 373 L CA -0.387 54.459 54.840 0.010 0.000 0.848 373 L CB 0.727 42.800 42.059 0.024 0.000 1.226 373 L HN 0.420 nan 8.230 nan 0.000 0.429 374 D N 1.659 122.071 120.400 0.019 0.000 2.689 374 D HA 0.236 4.875 4.640 -0.001 0.000 0.255 374 D C 0.330 176.642 176.300 0.020 0.000 1.113 374 D CA -0.649 53.362 54.000 0.018 0.000 1.115 374 D CB 1.242 42.048 40.800 0.009 0.000 1.334 374 D HN 0.456 nan 8.370 nan 0.000 0.621 375 G N 0.523 109.332 108.800 0.015 0.000 2.775 375 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.298 375 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.298 375 G C 0.431 175.339 174.900 0.012 0.000 0.415 375 G CA 1.051 46.158 45.100 0.012 0.000 1.178 375 G HN 0.689 nan 8.290 nan 0.000 0.205 376 D N 0.619 121.027 120.400 0.013 0.000 2.839 376 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 376 D C 1.216 177.526 176.300 0.017 0.000 0.988 376 D CA 1.550 55.557 54.000 0.011 0.000 1.009 376 D CB -1.178 39.627 40.800 0.008 0.000 1.067 376 D HN 0.476 nan 8.370 nan 0.000 0.444 377 N N -0.046 118.668 118.700 0.024 0.000 2.297 377 N HA 0.088 4.827 4.740 -0.001 0.000 0.208 377 N C -0.343 175.201 175.510 0.057 0.000 1.176 377 N CA 0.023 53.093 53.050 0.034 0.000 0.882 377 N CB 0.488 38.990 38.487 0.025 0.000 1.134 377 N HN 0.189 nan 8.380 nan 0.000 0.489 378 K N 1.077 121.508 120.400 0.051 0.000 2.578 378 K HA -0.191 4.128 4.320 -0.001 0.000 0.279 378 K C -0.283 176.385 176.600 0.113 0.000 0.983 378 K CA 0.600 56.931 56.287 0.073 0.000 1.078 378 K CB 0.288 32.813 32.500 0.042 0.000 0.852 378 K HN 0.177 nan 8.250 nan 0.000 0.490 379 Y N 2.586 122.890 120.300 0.006 0.000 2.316 379 Y HA -0.016 4.534 4.550 -0.001 0.000 0.331 379 Y C 0.283 176.191 175.900 0.013 0.000 1.083 379 Y CA -0.646 57.462 58.100 0.015 0.000 1.206 379 Y CB 0.806 39.282 38.460 0.027 0.000 1.195 379 Y HN 0.539 nan 8.280 nan 0.000 0.497 380 D N 5.574 125.645 120.400 -0.548 0.000 2.398 380 D HA 0.067 4.707 4.640 -0.001 0.000 0.250 380 D C 0.305 176.088 176.300 -0.861 0.000 1.287 380 D CA 0.379 54.066 54.000 -0.523 0.000 0.992 380 D CB 0.354 40.950 40.800 -0.341 0.000 1.071 380 D HN 0.714 nan 8.370 nan 0.000 0.514 381 A N 3.070 125.563 122.820 -0.544 0.000 2.291 381 A HA 0.483 4.802 4.320 -0.001 0.000 0.220 381 A C 1.630 178.983 177.584 -0.384 0.000 1.262 381 A CA 0.515 52.304 52.037 -0.413 0.000 0.867 381 A CB -0.589 18.361 19.000 -0.083 0.000 0.888 381 A HN 0.790 nan 8.150 nan 0.000 0.487 382 G N 0.244 108.852 108.800 -0.321 0.000 2.675 382 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.312 382 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.312 382 G C 0.986 175.733 174.900 -0.255 0.000 1.186 382 G CA 0.718 45.666 45.100 -0.253 0.000 0.965 382 G HN 0.452 nan 8.290 nan 0.000 0.548 383 E N 0.281 120.276 120.200 -0.342 0.000 2.265 383 E HA -0.117 4.232 4.350 -0.001 0.000 0.196 383 E C 1.798 178.110 176.600 -0.479 0.000 0.996 383 E CA 1.043 57.198 56.400 -0.408 0.000 0.832 383 E CB -0.129 29.275 29.700 -0.493 0.000 0.756 383 E HN 0.688 nan 8.360 nan 0.000 0.491 384 H N -0.830 118.134 119.070 -0.177 0.000 2.529 384 H HA 0.199 4.755 4.556 -0.001 0.000 0.277 384 H C 1.083 176.349 175.328 -0.103 0.000 1.004 384 H CA 0.517 56.493 56.048 -0.121 0.000 1.167 384 H CB 0.359 30.052 29.762 -0.116 0.000 1.445 384 H HN 0.189 nan 8.280 nan 0.000 0.554 385 G N 1.462 110.222 108.800 -0.068 0.000 2.806 385 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.236 385 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.236 385 G C -0.058 174.811 174.900 -0.053 0.000 1.387 385 G CA -0.374 44.686 45.100 -0.066 0.000 0.884 385 G HN 0.303 nan 8.290 nan 0.000 0.560 386 L N 0.619 121.812 121.223 -0.051 0.000 2.543 386 L HA 0.199 4.538 4.340 -0.001 0.000 0.285 386 L C 0.845 177.723 176.870 0.013 0.000 1.236 386 L CA 0.546 55.367 54.840 -0.032 0.000 0.871 386 L CB 0.152 42.199 42.059 -0.020 0.000 1.121 386 L HN 0.617 nan 8.230 nan 0.000 0.501 387 Q N 2.134 121.966 119.800 0.054 0.000 2.565 387 Q HA 0.419 4.758 4.340 -0.001 0.000 0.294 387 Q C -1.257 174.798 176.000 0.093 0.000 1.005 387 Q CA -0.784 55.065 55.803 0.076 0.000 0.771 387 Q CB 2.291 31.090 28.738 0.101 0.000 1.486 387 Q HN 0.509 nan 8.270 nan 0.000 0.422 388 E N 0.216 120.451 120.200 0.059 0.000 2.249 388 E HA 0.714 5.063 4.350 -0.001 0.000 0.280 388 E C -0.992 175.626 176.600 0.029 0.000 1.016 388 E CA -0.356 56.068 56.400 0.040 0.000 0.830 388 E CB 1.554 31.263 29.700 0.016 0.000 1.081 388 E HN 0.583 nan 8.360 nan 0.000 0.395 389 A N 3.072 125.894 122.820 0.003 0.000 2.564 389 A HA 0.422 4.741 4.320 -0.001 0.000 0.291 389 A C -1.506 176.017 177.584 -0.102 0.000 1.102 389 A CA -0.957 51.046 52.037 -0.057 0.000 0.660 389 A CB 1.193 20.149 19.000 -0.075 0.000 1.283 389 A HN 0.598 nan 8.150 nan 0.000 0.430 390 E N 0.417 120.516 120.200 -0.168 0.000 2.221 390 E HA 0.667 5.016 4.350 -0.001 0.000 0.268 390 E C -0.885 175.559 176.600 -0.260 0.000 0.933 390 E CA -0.932 55.358 56.400 -0.182 0.000 0.809 390 E CB 2.242 31.833 29.700 -0.181 0.000 1.190 390 E HN 0.516 nan 8.360 nan 0.000 0.406 391 K N 0.867 121.163 120.400 -0.173 0.000 2.443 391 K HA 0.630 4.949 4.320 -0.001 0.000 0.252 391 K C -1.141 175.477 176.600 0.030 0.000 0.933 391 K CA -0.526 55.692 56.287 -0.114 0.000 0.792 391 K CB 1.902 34.345 32.500 -0.095 0.000 1.185 391 K HN 0.725 nan 8.250 nan 0.000 0.425 392 G N 1.152 110.133 108.800 0.301 0.000 2.645 392 G HA2 0.572 4.532 3.960 -0.001 0.000 0.292 392 G HA3 0.572 4.532 3.960 -0.001 0.000 0.292 392 G C -1.729 173.216 174.900 0.075 0.000 1.415 392 G CA -0.554 44.726 45.100 0.300 0.000 0.785 392 G HN 0.385 nan 8.290 nan 0.000 0.483 393 V N -0.111 119.709 119.914 -0.157 0.000 2.914 393 V HA 0.724 4.844 4.120 -0.001 0.000 0.314 393 V C -0.367 175.507 176.094 -0.367 0.000 1.084 393 V CA -0.890 61.210 62.300 -0.334 0.000 0.963 393 V CB 2.111 33.718 31.823 -0.359 0.000 1.025 393 V HN 0.708 nan 8.190 nan 0.000 0.432 394 K N 2.003 122.150 120.400 -0.423 0.000 2.482 394 K HA 0.561 4.880 4.320 -0.001 0.000 0.251 394 K C -1.623 174.829 176.600 -0.247 0.000 0.936 394 K CA -0.525 55.596 56.287 -0.277 0.000 0.791 394 K CB 2.117 34.463 32.500 -0.257 0.000 1.213 394 K HN 0.496 nan 8.250 nan 0.000 0.428 395 F N 3.924 123.905 119.950 0.052 0.000 2.467 395 F HA 0.113 4.639 4.527 -0.001 0.000 0.362 395 F C 1.477 177.325 175.800 0.080 0.000 1.090 395 F CA -0.157 57.894 58.000 0.084 0.000 1.202 395 F CB 0.595 39.666 39.000 0.118 0.000 1.113 395 F HN 0.390 nan 8.300 nan 0.000 0.541 396 L N 1.417 122.803 121.223 0.271 0.000 2.221 396 L HA 0.120 4.460 4.340 -0.001 0.000 0.202 396 L C 0.777 177.757 176.870 0.183 0.000 1.074 396 L CA 0.607 55.550 54.840 0.172 0.000 0.795 396 L CB -0.048 42.080 42.059 0.115 0.000 0.960 396 L HN 0.701 nan 8.230 nan 0.000 0.458 397 T N -2.195 112.506 114.554 0.245 0.000 2.894 397 T HA 0.614 4.963 4.350 -0.001 0.000 0.309 397 T C -0.981 173.855 174.700 0.227 0.000 1.208 397 T CA -0.620 61.583 62.100 0.172 0.000 1.016 397 T CB 2.194 71.106 68.868 0.073 0.000 1.192 397 T HN -0.098 nan 8.240 nan 0.000 0.491 398 L N 2.143 123.450 121.223 0.141 0.000 2.362 398 L HA 0.589 4.928 4.340 -0.001 0.000 0.275 398 L C -2.404 174.531 176.870 0.107 0.000 0.998 398 L CA -2.241 52.676 54.840 0.128 0.000 0.820 398 L CB 2.215 44.310 42.059 0.060 0.000 1.270 398 L HN 0.524 nan 8.230 nan 0.000 0.415 399 P HA 0.203 nan 4.420 nan 0.000 0.273 399 P C -2.232 175.110 177.300 0.070 0.000 1.250 399 P CA -1.149 61.927 63.100 -0.040 0.000 0.793 399 P CB 0.195 31.806 31.700 -0.148 0.000 1.011 400 P HA -0.061 nan 4.420 nan 0.000 0.216 400 P C -0.250 177.033 177.300 -0.029 0.000 1.153 400 P CA 1.140 64.189 63.100 -0.086 0.000 0.844 400 P CB 0.163 31.749 31.700 -0.190 0.000 0.787 401 V N 1.215 121.038 119.914 -0.152 0.000 2.347 401 V HA 0.215 4.334 4.120 -0.001 0.000 0.280 401 V C 0.010 176.105 176.094 0.001 0.000 1.021 401 V CA -0.563 61.666 62.300 -0.117 0.000 0.847 401 V CB 1.404 32.986 31.823 -0.403 0.000 0.990 401 V HN 0.002 nan 8.190 nan 0.000 0.444 402 L N 5.457 126.782 121.223 0.170 0.000 2.255 402 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 402 L C -0.598 176.473 176.870 0.334 0.000 1.046 402 L CA -0.550 54.388 54.840 0.163 0.000 0.816 402 L CB 0.630 42.687 42.059 -0.004 0.000 1.197 402 L HN 0.658 nan 8.230 nan 0.000 0.427 403 H N 5.892 125.087 119.070 0.208 0.000 2.690 403 H HA 0.391 4.946 4.556 -0.001 0.000 0.289 403 H C -0.504 174.886 175.328 0.103 0.000 1.089 403 H CA -0.265 55.880 56.048 0.161 0.000 1.299 403 H CB 0.850 30.703 29.762 0.152 0.000 1.405 403 H HN 0.415 nan 8.280 nan 0.000 0.463 404 L N 3.815 125.149 121.223 0.186 0.000 2.298 404 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 404 L C -0.048 176.835 176.870 0.022 0.000 1.013 404 L CA -0.699 54.191 54.840 0.084 0.000 0.824 404 L CB 1.430 43.558 42.059 0.116 0.000 1.221 404 L HN 0.391 nan 8.230 nan 0.000 0.418 405 Q N 3.313 123.110 119.800 -0.004 0.000 2.314 405 Q HA 0.563 4.902 4.340 -0.001 0.000 0.259 405 Q C -0.585 175.407 176.000 -0.014 0.000 0.951 405 Q CA -0.197 55.599 55.803 -0.013 0.000 0.909 405 Q CB 2.155 30.898 28.738 0.007 0.000 1.236 405 Q HN 0.493 nan 8.270 nan 0.000 0.444 420 K N 1.712 121.958 120.400 -0.256 0.000 2.581 420 K HA 0.654 4.973 4.320 -0.001 0.000 0.249 420 K C -2.033 174.386 176.600 -0.302 0.000 0.966 420 K CA -0.401 55.560 56.287 -0.545 0.000 0.811 420 K CB 1.636 33.774 32.500 -0.605 0.000 1.223 420 K HN 0.545 nan 8.250 nan 0.000 0.438 421 I N 4.037 124.446 120.570 -0.268 0.000 2.304 421 I HA 0.188 4.357 4.170 -0.001 0.000 0.291 421 I C 0.651 176.700 176.117 -0.113 0.000 1.018 421 I CA -0.564 60.653 61.300 -0.139 0.000 1.260 421 I CB 1.113 39.058 38.000 -0.092 0.000 1.390 421 I HN 0.472 nan 8.210 nan 0.000 0.475 422 N N 4.678 123.330 118.700 -0.080 0.000 2.279 422 N HA 0.088 4.827 4.740 -0.001 0.000 0.226 422 N C -0.303 175.192 175.510 -0.025 0.000 1.126 422 N CA -0.112 52.907 53.050 -0.053 0.000 0.846 422 N CB 0.325 38.770 38.487 -0.069 0.000 1.050 422 N HN 0.578 nan 8.380 nan 0.000 0.502 423 D N 1.075 121.474 120.400 -0.002 0.000 2.354 423 D HA 0.000 4.639 4.640 -0.001 0.000 0.238 423 D C 0.828 177.154 176.300 0.043 0.000 1.250 423 D CA 0.242 54.253 54.000 0.019 0.000 0.911 423 D CB 1.359 42.193 40.800 0.057 0.000 1.163 423 D HN -0.014 nan 8.370 nan 0.000 0.456 424 R N 0.126 120.638 120.500 0.019 0.000 2.438 424 R HA 0.319 4.659 4.340 -0.001 0.000 0.287 424 R C -1.145 175.262 176.300 0.179 0.000 1.077 424 R CA -0.129 56.001 56.100 0.049 0.000 1.034 424 R CB 0.267 30.555 30.300 -0.020 0.000 0.993 424 R HN 0.376 nan 8.270 nan 0.000 0.459 425 F N 3.208 123.159 119.950 0.001 0.000 2.653 425 F HA 0.269 4.795 4.527 -0.001 0.000 0.327 425 F C -1.070 174.622 175.800 -0.181 0.000 1.195 425 F CA -0.614 57.377 58.000 -0.015 0.000 0.993 425 F CB 1.569 40.617 39.000 0.080 0.000 1.259 425 F HN 0.534 nan 8.300 nan 0.000 0.478 426 E N 5.807 125.478 120.200 -0.881 0.000 2.277 426 E HA 0.493 4.842 4.350 -0.001 0.000 0.274 426 E C -1.413 174.670 176.600 -0.861 0.000 1.022 426 E CA -0.781 54.788 56.400 -1.386 0.000 0.853 426 E CB 2.002 31.019 29.700 -1.139 0.000 1.086 426 E HN 0.425 nan 8.360 nan 0.000 0.397 427 F N -0.177 119.469 119.950 -0.507 0.000 2.591 427 F HA 0.635 5.161 4.527 -0.001 0.000 0.309 427 F C -2.966 172.961 175.800 0.211 0.000 1.098 427 F CA -2.994 55.017 58.000 0.017 0.000 0.937 427 F CB 1.161 40.336 39.000 0.291 0.000 1.250 427 F HN 0.179 nan 8.300 nan 0.000 0.447 428 P HA 0.281 nan 4.420 nan 0.000 0.285 428 P C -0.186 177.418 177.300 0.507 0.000 1.280 428 P CA -0.353 62.958 63.100 0.352 0.000 0.862 428 P CB 2.535 34.362 31.700 0.211 0.000 1.153 429 E N 0.449 120.861 120.200 0.352 0.000 2.047 429 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 429 E C 0.108 176.931 176.600 0.371 0.000 0.987 429 E CA 1.050 57.658 56.400 0.346 0.000 0.799 429 E CB 0.192 30.039 29.700 0.245 0.000 0.752 429 E HN 0.458 nan 8.360 nan 0.000 0.449 430 Q N 0.666 120.644 119.800 0.296 0.000 2.333 430 Q HA 0.410 4.749 4.340 -0.001 0.000 0.265 430 Q C -1.437 174.699 176.000 0.227 0.000 0.989 430 Q CA -0.568 55.387 55.803 0.253 0.000 0.842 430 Q CB 2.131 30.961 28.738 0.154 0.000 1.262 430 Q HN 0.130 nan 8.270 nan 0.000 0.451 431 L N 5.150 126.506 121.223 0.221 0.000 2.343 431 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 431 L C -2.761 174.138 176.870 0.049 0.000 0.996 431 L CA -1.750 53.124 54.840 0.056 0.000 0.831 431 L CB 1.621 43.535 42.059 -0.243 0.000 1.232 431 L HN 0.347 nan 8.230 nan 0.000 0.413 432 P HA 0.397 nan 4.420 nan 0.000 0.300 432 P C -0.163 177.157 177.300 0.033 0.000 1.356 432 P CA -0.174 62.957 63.100 0.051 0.000 0.823 432 P CB 1.241 32.969 31.700 0.047 0.000 0.934 433 L N 1.279 122.513 121.223 0.018 0.000 2.766 433 L HA 0.154 4.493 4.340 -0.001 0.000 0.242 433 L C 1.452 178.368 176.870 0.076 0.000 1.136 433 L CA 0.169 55.005 54.840 -0.006 0.000 0.933 433 L CB -0.106 41.771 42.059 -0.302 0.000 1.241 433 L HN 0.243 nan 8.230 nan 0.000 0.522 434 D N 1.642 122.069 120.400 0.044 0.000 2.254 434 D HA -0.271 4.368 4.640 -0.001 0.000 0.201 434 D C 1.977 178.270 176.300 -0.012 0.000 0.998 434 D CA 1.617 55.632 54.000 0.025 0.000 0.885 434 D CB 0.299 41.106 40.800 0.011 0.000 0.915 434 D HN 0.583 nan 8.370 nan 0.000 0.460 435 E N -1.217 118.922 120.200 -0.101 0.000 2.371 435 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 435 E C 1.093 177.515 176.600 -0.297 0.000 1.012 435 E CA 0.293 56.555 56.400 -0.231 0.000 0.860 435 E CB -0.424 29.074 29.700 -0.336 0.000 0.811 435 E HN 0.297 nan 8.360 nan 0.000 0.502 436 F N 1.440 121.395 119.950 0.007 0.000 2.732 436 F HA 0.305 4.832 4.527 -0.001 0.000 0.303 436 F C 0.645 176.543 175.800 0.164 0.000 1.110 436 F CA -0.126 57.930 58.000 0.092 0.000 1.355 436 F CB 0.255 39.323 39.000 0.114 0.000 1.081 436 F HN -0.105 nan 8.300 nan 0.000 0.565 437 L N 0.209 121.559 121.223 0.211 0.000 2.343 437 L HA 0.229 4.568 4.340 -0.001 0.000 0.275 437 L C 1.366 178.306 176.870 0.116 0.000 1.056 437 L CA -0.637 54.316 54.840 0.189 0.000 0.804 437 L CB 1.353 43.492 42.059 0.132 0.000 1.203 437 L HN 0.057 nan 8.230 nan 0.000 0.440 438 Q N 1.657 121.521 119.800 0.106 0.000 1.857 438 Q HA -0.154 4.186 4.340 -0.001 0.000 0.237 438 Q C 0.510 176.536 176.000 0.044 0.000 1.004 438 Q CA 1.636 57.474 55.803 0.058 0.000 0.881 438 Q CB -0.015 28.749 28.738 0.043 0.000 0.946 438 Q HN 0.423 nan 8.270 nan 0.000 0.421 439 K N 1.715 122.140 120.400 0.043 0.000 2.183 439 K HA 0.144 4.464 4.320 -0.001 0.000 0.274 439 K C -0.646 175.974 176.600 0.033 0.000 1.009 439 K CA -0.139 56.166 56.287 0.030 0.000 0.888 439 K CB 1.173 33.687 32.500 0.024 0.000 1.078 439 K HN 0.224 nan 8.250 nan 0.000 0.459 440 T N 0.259 114.827 114.554 0.022 0.000 2.927 440 T HA 0.360 4.709 4.350 -0.001 0.000 0.281 440 T C -0.667 174.040 174.700 0.012 0.000 0.998 440 T CA -0.860 61.252 62.100 0.019 0.000 1.019 440 T CB 1.169 70.043 68.868 0.010 0.000 1.061 440 T HN 0.652 nan 8.240 nan 0.000 0.518 441 D N 0.213 120.618 120.400 0.008 0.000 2.479 441 D HA 0.384 5.023 4.640 -0.001 0.000 0.246 441 D C -3.156 173.141 176.300 -0.005 0.000 1.336 441 D CA -1.745 52.256 54.000 0.002 0.000 0.967 441 D CB 1.191 41.992 40.800 0.002 0.000 1.275 441 D HN 0.248 nan 8.370 nan 0.000 0.577 442 P HA 0.043 nan 4.420 nan 0.000 0.271 442 P C 0.321 177.612 177.300 -0.015 0.000 1.233 442 P CA 0.132 63.225 63.100 -0.011 0.000 0.795 442 P CB 0.426 32.120 31.700 -0.010 0.000 0.936 443 K N -1.245 119.143 120.400 -0.020 0.000 3.548 443 K HA -0.162 4.157 4.320 -0.001 0.000 0.296 443 K C -0.221 176.359 176.600 -0.033 0.000 1.324 443 K CA 1.041 57.313 56.287 -0.025 0.000 0.976 443 K CB -1.102 31.385 32.500 -0.022 0.000 1.294 443 K HN 0.593 nan 8.250 nan 0.000 0.464 444 D N -0.419 119.961 120.400 -0.033 0.000 3.785 444 D HA 0.134 4.773 4.640 -0.001 0.000 0.241 444 D C -2.909 173.368 176.300 -0.039 0.000 1.488 444 D CA -0.805 53.168 54.000 -0.045 0.000 0.912 444 D CB 0.738 41.512 40.800 -0.045 0.000 1.418 444 D HN -0.121 nan 8.370 nan 0.000 0.749 445 P HA 0.222 nan 4.420 nan 0.000 0.267 445 P C -0.250 177.032 177.300 -0.029 0.000 1.200 445 P CA -0.130 62.957 63.100 -0.022 0.000 0.772 445 P CB 0.744 32.431 31.700 -0.021 0.000 0.855 446 A N 2.891 125.721 122.820 0.017 0.000 3.063 446 A HA 0.120 4.439 4.320 -0.001 0.000 0.263 446 A C -0.058 177.595 177.584 0.116 0.000 1.736 446 A CA -0.125 51.961 52.037 0.082 0.000 1.408 446 A CB -1.280 17.814 19.000 0.156 0.000 1.108 446 A HN 0.389 nan 8.150 nan 0.000 0.621 447 N N 0.956 119.639 118.700 -0.028 0.000 2.437 447 N HA 0.407 5.147 4.740 -0.001 0.000 0.259 447 N C -1.342 174.102 175.510 -0.110 0.000 0.983 447 N CA 0.097 53.152 53.050 0.009 0.000 0.937 447 N CB 0.898 39.377 38.487 -0.014 0.000 1.122 447 N HN 0.405 nan 8.380 nan 0.000 0.499 448 Y N 1.253 121.564 120.300 0.019 0.000 2.387 448 Y HA 0.462 5.012 4.550 -0.001 0.000 0.330 448 Y C 0.512 176.569 175.900 0.263 0.000 1.133 448 Y CA -0.751 57.417 58.100 0.113 0.000 1.152 448 Y CB 1.429 39.936 38.460 0.078 0.000 1.215 448 Y HN 0.267 nan 8.280 nan 0.000 0.466 449 I N 4.134 124.913 120.570 0.348 0.000 2.354 449 I HA 0.152 4.322 4.170 -0.001 0.000 0.292 449 I C -0.458 175.795 176.117 0.226 0.000 0.989 449 I CA -0.991 60.470 61.300 0.269 0.000 1.188 449 I CB 1.282 39.341 38.000 0.099 0.000 1.342 449 I HN 0.427 nan 8.210 nan 0.000 0.457 450 L N 6.563 127.857 121.223 0.119 0.000 2.534 450 L HA 0.014 4.354 4.340 -0.001 0.000 0.271 450 L C 0.890 177.743 176.870 -0.028 0.000 1.178 450 L CA 0.968 55.680 54.840 -0.213 0.000 0.907 450 L CB -0.056 42.029 42.059 0.043 0.000 1.164 450 L HN 0.565 nan 8.230 nan 0.000 0.482 451 H N 4.169 123.109 119.070 -0.217 0.000 2.393 451 H HA 0.606 5.161 4.556 -0.001 0.000 0.301 451 H C -0.234 174.960 175.328 -0.223 0.000 1.019 451 H CA 0.728 56.633 56.048 -0.238 0.000 1.311 451 H CB 0.612 30.294 29.762 -0.134 0.000 1.475 451 H HN 0.650 nan 8.280 nan 0.000 0.572 452 A N 0.390 123.161 122.820 -0.082 0.000 2.475 452 A HA 0.630 4.949 4.320 -0.001 0.000 0.301 452 A C -1.574 176.040 177.584 0.050 0.000 1.059 452 A CA -0.568 51.457 52.037 -0.020 0.000 0.710 452 A CB 1.759 20.705 19.000 -0.091 0.000 1.288 452 A HN 0.076 nan 8.150 nan 0.000 0.408 453 V N 3.312 123.320 119.914 0.158 0.000 2.376 453 V HA 0.315 4.434 4.120 -0.001 0.000 0.287 453 V C -0.516 175.633 176.094 0.093 0.000 1.015 453 V CA -0.425 61.899 62.300 0.040 0.000 0.834 453 V CB 1.289 33.135 31.823 0.038 0.000 1.001 453 V HN 0.742 nan 8.190 nan 0.000 0.428 454 L N 5.746 126.922 121.223 -0.078 0.000 2.283 454 L HA 0.488 4.827 4.340 -0.001 0.000 0.287 454 L C -0.196 176.693 176.870 0.031 0.000 1.073 454 L CA -0.060 54.715 54.840 -0.107 0.000 0.822 454 L CB 1.304 43.059 42.059 -0.506 0.000 1.186 454 L HN 0.370 nan 8.230 nan 0.000 0.436 455 V N 3.301 123.416 119.914 0.335 0.000 2.630 455 V HA 0.423 4.542 4.120 -0.001 0.000 0.305 455 V C -0.062 176.310 176.094 0.463 0.000 1.046 455 V CA -0.710 61.849 62.300 0.431 0.000 0.934 455 V CB 2.167 34.213 31.823 0.372 0.000 1.003 455 V HN 0.684 nan 8.190 nan 0.000 0.451 456 H N 1.987 121.191 119.070 0.224 0.000 2.690 456 H HA 0.601 5.157 4.556 -0.001 0.000 0.368 456 H C -1.326 173.966 175.328 -0.060 0.000 1.150 456 H CA -0.415 55.546 56.048 -0.146 0.000 1.174 456 H CB 2.251 31.805 29.762 -0.348 0.000 1.684 456 H HN 0.608 nan 8.280 nan 0.000 0.538 457 S N 2.273 117.479 115.700 -0.824 0.000 2.561 457 S HA 0.646 5.116 4.470 -0.001 0.000 0.303 457 S C -0.240 173.931 174.600 -0.717 0.000 1.110 457 S CA 0.413 58.276 58.200 -0.561 0.000 1.034 457 S CB 1.176 64.271 63.200 -0.175 0.000 1.010 457 S HN 1.189 nan 8.310 nan 0.000 0.482 458 G N 4.081 112.593 108.800 -0.480 0.000 2.428 458 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.202 458 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.202 458 G C -1.268 173.541 174.900 -0.151 0.000 1.247 458 G CA -0.539 44.398 45.100 -0.271 0.000 1.020 458 G HN 0.612 nan 8.290 nan 0.000 0.529 459 D N -0.566 119.807 120.400 -0.044 0.000 2.529 459 D HA 0.327 4.966 4.640 -0.001 0.000 0.273 459 D C 1.662 177.995 176.300 0.056 0.000 1.197 459 D CA -0.329 53.650 54.000 -0.036 0.000 1.070 459 D CB 1.099 41.831 40.800 -0.114 0.000 1.134 459 D HN 0.354 nan 8.370 nan 0.000 0.590 460 N N 0.377 119.030 118.700 -0.079 0.000 2.081 460 N HA -0.242 4.497 4.740 -0.001 0.000 0.193 460 N C 0.774 176.389 175.510 0.175 0.000 1.015 460 N CA 1.648 54.725 53.050 0.045 0.000 0.891 460 N CB -0.458 38.020 38.487 -0.015 0.000 1.076 460 N HN 0.512 nan 8.380 nan 0.000 0.607 461 H N -1.316 117.848 119.070 0.156 0.000 2.655 461 H HA 0.530 5.086 4.556 -0.001 0.000 0.309 461 H C 0.091 175.506 175.328 0.144 0.000 1.180 461 H CA -0.196 55.938 56.048 0.143 0.000 1.087 461 H CB -0.897 28.920 29.762 0.092 0.000 1.494 461 H HN 0.253 nan 8.280 nan 0.000 0.515 462 G N -0.076 108.811 108.800 0.145 0.000 2.805 462 G HA2 0.533 4.492 3.960 -0.001 0.000 0.283 462 G HA3 0.533 4.492 3.960 -0.001 0.000 0.283 462 G C -0.442 174.587 174.900 0.215 0.000 1.508 462 G CA -0.235 44.940 45.100 0.125 0.000 1.042 462 G HN 0.588 nan 8.290 nan 0.000 0.543 463 G N 0.280 109.229 108.800 0.249 0.000 2.687 463 G HA2 0.625 4.584 3.960 -0.001 0.000 0.291 463 G HA3 0.625 4.584 3.960 -0.001 0.000 0.291 463 G C -2.059 173.017 174.900 0.294 0.000 1.420 463 G CA -0.819 44.447 45.100 0.277 0.000 0.796 463 G HN 0.927 nan 8.290 nan 0.000 0.485 464 H N -1.110 118.018 119.070 0.097 0.000 3.179 464 H HA 0.535 5.091 4.556 -0.001 0.000 0.331 464 H C -2.018 173.407 175.328 0.162 0.000 1.013 464 H CA -0.848 55.301 56.048 0.168 0.000 1.430 464 H CB 0.492 30.294 29.762 0.067 0.000 1.895 464 H HN 0.412 nan 8.280 nan 0.000 0.468 465 Y N 3.759 123.944 120.300 -0.190 0.000 2.342 465 Y HA 0.619 5.169 4.550 -0.001 0.000 0.334 465 Y C -0.164 175.588 175.900 -0.248 0.000 1.067 465 Y CA -0.636 57.419 58.100 -0.076 0.000 1.128 465 Y CB 1.533 40.038 38.460 0.074 0.000 1.200 465 Y HN 0.426 nan 8.280 nan 0.000 0.464 466 V N 2.706 122.663 119.914 0.071 0.000 3.188 466 V HA 0.654 4.773 4.120 -0.001 0.000 0.305 466 V C -1.336 174.833 176.094 0.125 0.000 1.232 466 V CA -0.981 61.329 62.300 0.018 0.000 1.043 466 V CB 2.830 34.602 31.823 -0.085 0.000 1.068 466 V HN 0.463 nan 8.190 nan 0.000 0.439 467 V N 1.872 121.824 119.914 0.064 0.000 2.888 467 V HA 0.683 4.802 4.120 -0.001 0.000 0.309 467 V C -2.073 174.085 176.094 0.107 0.000 1.114 467 V CA -0.345 62.029 62.300 0.123 0.000 0.940 467 V CB 2.153 34.027 31.823 0.085 0.000 1.021 467 V HN 0.747 nan 8.190 nan 0.000 0.426 468 Y N 5.957 126.403 120.300 0.243 0.000 2.377 468 Y HA 0.830 5.379 4.550 -0.001 0.000 0.339 468 Y C -0.138 175.999 175.900 0.396 0.000 1.011 468 Y CA -0.664 57.655 58.100 0.366 0.000 1.093 468 Y CB 1.960 40.596 38.460 0.294 0.000 1.201 468 Y HN 0.518 nan 8.280 nan 0.000 0.455 469 L N 2.233 123.732 121.223 0.459 0.000 2.424 469 L HA 0.454 4.794 4.340 -0.001 0.000 0.258 469 L C -0.958 175.628 176.870 -0.473 0.000 0.995 469 L CA -0.859 53.877 54.840 -0.173 0.000 0.821 469 L CB 2.408 44.161 42.059 -0.509 0.000 1.383 469 L HN 0.726 nan 8.230 nan 0.000 0.410 470 N N -0.387 117.643 118.700 -1.116 0.000 2.904 470 N HA 0.376 5.115 4.740 -0.001 0.000 0.257 470 N C -2.536 172.580 175.510 -0.657 0.000 1.363 470 N CA -1.489 50.975 53.050 -0.977 0.000 0.856 470 N CB 1.301 38.852 38.487 -1.560 0.000 1.166 470 N HN 0.160 nan 8.380 nan 0.000 0.499 471 P HA -0.259 nan 4.420 nan 0.000 0.222 471 P C 0.650 177.918 177.300 -0.053 0.000 1.157 471 P CA 1.567 64.372 63.100 -0.493 0.000 0.905 471 P CB 0.234 31.405 31.700 -0.882 0.000 0.792 472 K N -2.392 117.967 120.400 -0.069 0.000 2.444 472 K HA 0.270 4.589 4.320 -0.001 0.000 0.193 472 K C 1.293 177.870 176.600 -0.038 0.000 1.024 472 K CA 0.716 56.995 56.287 -0.014 0.000 1.077 472 K CB -0.583 31.920 32.500 0.005 0.000 0.833 472 K HN 0.153 nan 8.250 nan 0.000 0.517 473 G N 1.954 110.717 108.800 -0.060 0.000 2.168 473 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.263 473 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.263 473 G C 0.363 175.220 174.900 -0.072 0.000 0.977 473 G CA 0.744 45.806 45.100 -0.063 0.000 0.659 473 G HN 0.529 nan 8.290 nan 0.000 0.533 474 D N -0.271 120.081 120.400 -0.081 0.000 2.328 474 D HA 0.369 5.008 4.640 -0.001 0.000 0.226 474 D C 1.832 178.113 176.300 -0.031 0.000 1.066 474 D CA 0.514 54.488 54.000 -0.043 0.000 0.861 474 D CB -0.620 40.164 40.800 -0.027 0.000 0.912 474 D HN 1.532 nan 8.370 nan 0.000 0.521 475 G N 0.352 109.106 108.800 -0.077 0.000 2.179 475 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 475 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 475 G C 0.174 175.122 174.900 0.080 0.000 0.977 475 G CA 0.110 45.230 45.100 0.033 0.000 0.641 475 G HN 0.434 nan 8.290 nan 0.000 0.533 476 K N 0.281 120.659 120.400 -0.037 0.000 2.263 476 K HA 0.393 4.713 4.320 -0.001 0.000 0.282 476 K C -0.401 176.196 176.600 -0.004 0.000 1.089 476 K CA -0.542 55.778 56.287 0.055 0.000 0.907 476 K CB 0.587 33.109 32.500 0.036 0.000 1.148 476 K HN 0.250 nan 8.250 nan 0.000 0.470 477 W N 2.070 123.382 121.300 0.021 0.000 2.359 477 W HA 0.361 5.020 4.660 -0.001 0.000 0.344 477 W C 0.160 176.707 176.519 0.046 0.000 1.170 477 W CA -0.380 56.988 57.345 0.039 0.000 1.296 477 W CB 0.866 30.361 29.460 0.059 0.000 1.197 477 W HN 0.389 nan 8.180 nan 0.000 0.618 478 C N 1.191 120.690 119.300 0.332 0.000 2.994 478 C HA 0.508 4.967 4.460 -0.001 0.000 0.305 478 C C -0.414 174.616 174.990 0.067 0.000 1.251 478 C CA -1.422 57.648 59.018 0.086 0.000 1.478 478 C CB 1.904 29.555 27.740 -0.148 0.000 1.922 478 C HN 0.611 nan 8.230 nan 0.000 0.472 479 K N 1.195 121.488 120.400 -0.178 0.000 2.235 479 K HA 0.639 4.958 4.320 -0.001 0.000 0.266 479 K C -1.770 174.586 176.600 -0.406 0.000 0.980 479 K CA -0.243 55.848 56.287 -0.327 0.000 0.849 479 K CB 0.554 32.865 32.500 -0.315 0.000 1.098 479 K HN 0.553 nan 8.250 nan 0.000 0.445 480 F N 3.135 122.979 119.950 -0.178 0.000 2.311 480 F HA 0.189 4.715 4.527 -0.001 0.000 0.371 480 F C -0.080 175.685 175.800 -0.059 0.000 1.083 480 F CA -0.880 57.082 58.000 -0.064 0.000 1.113 480 F CB 1.095 40.083 39.000 -0.022 0.000 1.349 480 F HN 0.459 nan 8.300 nan 0.000 0.470 481 D N 4.192 124.642 120.400 0.083 0.000 2.479 481 D HA 0.190 4.830 4.640 -0.001 0.000 0.247 481 D C 0.340 176.722 176.300 0.137 0.000 1.119 481 D CA 0.062 54.127 54.000 0.109 0.000 0.922 481 D CB 0.184 41.066 40.800 0.135 0.000 1.014 481 D HN 0.478 nan 8.370 nan 0.000 0.510 482 D N 2.143 122.626 120.400 0.138 0.000 3.899 482 D HA -0.344 4.296 4.640 -0.001 0.000 0.146 482 D C 0.938 177.308 176.300 0.117 0.000 0.820 482 D CA 2.005 56.077 54.000 0.120 0.000 1.056 482 D CB -0.806 40.065 40.800 0.118 0.000 0.474 482 D HN 0.660 nan 8.370 nan 0.000 0.457 483 D N 0.478 120.935 120.400 0.094 0.000 2.348 483 D HA 0.061 4.700 4.640 -0.001 0.000 0.216 483 D C 0.586 176.936 176.300 0.083 0.000 0.970 483 D CA 0.427 54.477 54.000 0.084 0.000 0.889 483 D CB 0.062 40.901 40.800 0.065 0.000 0.912 483 D HN 0.176 nan 8.370 nan 0.000 0.524 484 V N 1.297 121.259 119.914 0.079 0.000 2.350 484 V HA 0.350 4.469 4.120 -0.001 0.000 0.276 484 V C -0.167 175.936 176.094 0.014 0.000 1.028 484 V CA -0.932 61.404 62.300 0.059 0.000 0.860 484 V CB 1.619 33.475 31.823 0.054 0.000 0.990 484 V HN 0.018 nan 8.190 nan 0.000 0.453 485 V N 4.779 124.685 119.914 -0.013 0.000 2.444 485 V HA 0.725 4.844 4.120 -0.001 0.000 0.294 485 V C 0.001 176.017 176.094 -0.130 0.000 1.022 485 V CA -0.228 61.955 62.300 -0.195 0.000 0.850 485 V CB 1.794 33.470 31.823 -0.244 0.000 0.992 485 V HN 1.020 nan 8.190 nan 0.000 0.426 486 S N 4.685 120.281 115.700 -0.173 0.000 2.627 486 S HA 0.701 5.171 4.470 -0.001 0.000 0.283 486 S C -0.677 173.879 174.600 -0.074 0.000 1.127 486 S CA -1.204 56.972 58.200 -0.040 0.000 0.863 486 S CB 2.168 65.405 63.200 0.062 0.000 1.121 486 S HN 0.526 nan 8.310 nan 0.000 0.479 487 R N -0.015 120.482 120.500 -0.005 0.000 2.641 487 R HA 0.610 4.949 4.340 -0.001 0.000 0.269 487 R C 0.007 176.348 176.300 0.068 0.000 1.074 487 R CA -0.095 56.021 56.100 0.026 0.000 1.133 487 R CB 0.686 31.007 30.300 0.035 0.000 1.029 487 R HN 0.991 nan 8.270 nan 0.000 0.488 488 C N -1.587 117.777 119.300 0.107 0.000 3.332 488 C HA 0.582 5.041 4.460 -0.001 0.000 0.329 488 C C 0.380 175.415 174.990 0.075 0.000 1.434 488 C CA -0.992 58.086 59.018 0.100 0.000 1.314 488 C CB 1.241 29.082 27.740 0.169 0.000 1.664 488 C HN 0.920 nan 8.230 nan 0.000 0.457 489 T N -0.735 113.806 114.554 -0.022 0.000 2.874 489 T HA 0.386 4.736 4.350 -0.001 0.000 0.281 489 T C 0.776 175.336 174.700 -0.232 0.000 0.994 489 T CA -0.370 61.680 62.100 -0.084 0.000 1.015 489 T CB 0.888 69.678 68.868 -0.130 0.000 1.028 489 T HN 0.853 nan 8.240 nan 0.000 0.523 490 K N 0.433 120.690 120.400 -0.238 0.000 2.063 490 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 490 K C 2.187 178.455 176.600 -0.553 0.000 1.048 490 K CA 1.728 57.738 56.287 -0.461 0.000 0.928 490 K CB -0.171 32.207 32.500 -0.204 0.000 0.713 490 K HN 0.643 nan 8.250 nan 0.000 0.442 491 E N 1.060 120.998 120.200 -0.437 0.000 2.085 491 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 491 E C 1.700 177.814 176.600 -0.811 0.000 0.994 491 E CA 1.355 57.441 56.400 -0.522 0.000 0.801 491 E CB -0.072 29.374 29.700 -0.423 0.000 0.743 491 E HN 0.358 nan 8.360 nan 0.000 0.453 492 E N -0.069 119.638 120.200 -0.821 0.000 2.204 492 E HA -0.074 4.275 4.350 -0.001 0.000 0.194 492 E C 1.846 177.956 176.600 -0.816 0.000 0.989 492 E CA 0.872 56.826 56.400 -0.744 0.000 0.824 492 E CB -0.039 29.438 29.700 -0.372 0.000 0.756 492 E HN 0.280 nan 8.360 nan 0.000 0.477 493 A N 0.489 122.750 122.820 -0.932 0.000 1.943 493 A HA 0.061 4.381 4.320 -0.001 0.000 0.213 493 A C 1.908 179.005 177.584 -0.811 0.000 1.181 493 A CA 0.512 51.813 52.037 -1.226 0.000 0.653 493 A CB 0.065 18.227 19.000 -1.397 0.000 0.833 493 A HN 0.043 nan 8.150 nan 0.000 0.451 494 I N -1.067 119.091 120.570 -0.687 0.000 4.056 494 I HA 0.015 4.185 4.170 -0.001 0.000 0.232 494 I C 2.161 177.795 176.117 -0.805 0.000 1.031 494 I CA 0.271 61.291 61.300 -0.466 0.000 1.571 494 I CB -0.608 37.140 38.000 -0.421 0.000 1.470 494 I HN 0.179 nan 8.210 nan 0.000 0.463 495 E N 1.098 120.748 120.200 -0.917 0.000 2.086 495 E HA -0.294 4.056 4.350 -0.001 0.000 0.200 495 E C 1.971 178.244 176.600 -0.545 0.000 1.012 495 E CA 1.890 57.644 56.400 -1.077 0.000 0.812 495 E CB -0.835 28.582 29.700 -0.470 0.000 0.743 495 E HN 0.547 nan 8.360 nan 0.000 0.453 496 H N 0.527 119.328 119.070 -0.448 0.000 2.543 496 H HA 0.053 4.608 4.556 -0.001 0.000 0.286 496 H C 1.068 176.307 175.328 -0.148 0.000 1.037 496 H CA 0.634 56.537 56.048 -0.242 0.000 1.250 496 H CB -0.101 29.544 29.762 -0.195 0.000 1.373 496 H HN 0.156 nan 8.280 nan 0.000 0.580 497 N N -0.602 118.070 118.700 -0.047 0.000 2.214 497 N HA -0.004 4.735 4.740 -0.001 0.000 0.214 497 N C 0.683 176.408 175.510 0.358 0.000 1.132 497 N CA -0.006 53.134 53.050 0.150 0.000 0.856 497 N CB 0.336 38.940 38.487 0.196 0.000 1.020 497 N HN 0.491 nan 8.380 nan 0.000 0.509 498 Y N 0.969 121.313 120.300 0.073 0.000 2.439 498 Y HA 0.030 4.579 4.550 -0.001 0.000 0.292 498 Y C 1.429 177.389 175.900 0.099 0.000 1.130 498 Y CA 0.098 58.233 58.100 0.057 0.000 1.254 498 Y CB 0.462 38.860 38.460 -0.104 0.000 1.000 498 Y HN 0.040 nan 8.280 nan 0.000 0.554 499 G N -0.211 108.710 108.800 0.202 0.000 2.742 499 G HA2 0.146 4.105 3.960 -0.001 0.000 0.686 499 G HA3 0.146 4.105 3.960 -0.001 0.000 0.686 499 G C -0.404 174.475 174.900 -0.034 0.000 1.220 499 G CA -0.728 44.420 45.100 0.079 0.000 0.783 499 G HN 0.451 nan 8.290 nan 0.000 0.646 500 G N 0.435 109.180 108.800 -0.093 0.000 3.122 500 G HA2 0.864 4.823 3.960 -0.001 0.000 0.180 500 G HA3 0.864 4.823 3.960 -0.001 0.000 0.180 500 G C -0.516 174.137 174.900 -0.411 0.000 1.279 500 G CA -0.495 44.502 45.100 -0.171 0.000 0.987 500 G HN 0.887 nan 8.290 nan 0.000 0.589 510 C N 2.167 121.268 119.300 -0.331 0.000 2.470 510 C HA 0.144 4.603 4.460 -0.001 0.000 0.301 510 C C 0.662 175.496 174.990 -0.260 0.000 1.512 510 C CA 0.242 59.096 59.018 -0.273 0.000 1.678 510 C CB -2.237 25.358 27.740 -0.242 0.000 1.551 510 C HN 0.647 nan 8.230 nan 0.000 0.602 511 T N 3.906 118.314 114.554 -0.243 0.000 2.806 511 T HA 0.553 4.902 4.350 -0.001 0.000 0.290 511 T C -0.097 174.620 174.700 0.027 0.000 0.966 511 T CA 0.171 62.214 62.100 -0.095 0.000 1.060 511 T CB 0.658 69.513 68.868 -0.022 0.000 0.927 511 T HN 0.880 nan 8.240 nan 0.000 0.485 512 N N 0.802 119.559 118.700 0.095 0.000 3.355 512 N HA 0.496 5.235 4.740 -0.001 0.000 0.238 512 N C -1.715 173.965 175.510 0.283 0.000 1.466 512 N CA -1.036 52.130 53.050 0.195 0.000 0.882 512 N CB 0.684 39.273 38.487 0.171 0.000 1.406 512 N HN 0.607 nan 8.380 nan 0.000 0.500 513 A N -0.362 122.648 122.820 0.317 0.000 2.309 513 A HA 0.664 4.984 4.320 -0.001 0.000 0.298 513 A C -1.013 176.737 177.584 0.277 0.000 1.165 513 A CA -0.532 51.663 52.037 0.264 0.000 0.821 513 A CB -0.209 18.855 19.000 0.106 0.000 1.102 513 A HN 0.722 nan 8.150 nan 0.000 0.500 517 V N 1.613 121.544 119.914 0.027 0.000 2.483 517 V HA 0.544 4.663 4.120 -0.001 0.000 0.297 517 V C -1.308 174.826 176.094 0.066 0.000 1.027 517 V CA -0.537 61.873 62.300 0.184 0.000 0.855 517 V CB 1.774 33.732 31.823 0.224 0.000 0.995 517 V HN 0.450 nan 8.190 nan 0.000 0.424 518 Y N 4.262 124.696 120.300 0.223 0.000 2.468 518 Y HA 0.713 5.262 4.550 -0.001 0.000 0.342 518 Y C 0.063 176.128 175.900 0.275 0.000 1.021 518 Y CA -0.808 57.445 58.100 0.255 0.000 1.079 518 Y CB 2.092 40.703 38.460 0.251 0.000 1.226 518 Y HN 0.443 nan 8.280 nan 0.000 0.460 519 I N 2.542 123.305 120.570 0.322 0.000 2.509 519 I HA 0.406 4.575 4.170 -0.001 0.000 0.293 519 I C -0.237 175.851 176.117 -0.048 0.000 1.020 519 I CA -1.092 60.269 61.300 0.101 0.000 1.088 519 I CB 1.913 39.835 38.000 -0.131 0.000 1.267 519 I HN 0.462 nan 8.210 nan 0.000 0.430 520 R N 4.034 124.339 120.500 -0.325 0.000 2.522 520 R HA -0.043 4.296 4.340 -0.001 0.000 0.284 520 R C 1.242 177.319 176.300 -0.372 0.000 1.032 520 R CA 0.345 55.994 56.100 -0.751 0.000 1.049 520 R CB 0.532 30.433 30.300 -0.665 0.000 0.956 520 R HN 0.706 nan 8.270 nan 0.000 0.422 521 E N 1.630 121.633 120.200 -0.329 0.000 2.130 521 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 521 E C 1.175 177.683 176.600 -0.153 0.000 0.998 521 E CA 2.020 58.315 56.400 -0.176 0.000 0.806 521 E CB 0.130 29.753 29.700 -0.130 0.000 0.738 521 E HN 0.774 nan 8.360 nan 0.000 0.459 522 S N -0.732 114.863 115.700 -0.175 0.000 2.527 522 S HA 0.044 4.513 4.470 -0.001 0.000 0.222 522 S C 1.407 175.928 174.600 -0.133 0.000 0.985 522 S CA 0.215 58.335 58.200 -0.133 0.000 0.921 522 S CB 0.257 63.384 63.200 -0.123 0.000 0.772 522 S HN 0.088 nan 8.310 nan 0.000 0.529 523 K N 0.663 120.965 120.400 -0.162 0.000 2.355 523 K HA 0.382 4.701 4.320 -0.001 0.000 0.198 523 K C 1.562 178.070 176.600 -0.152 0.000 1.039 523 K CA -0.200 55.995 56.287 -0.153 0.000 1.075 523 K CB -0.242 32.156 32.500 -0.170 0.000 0.870 523 K HN 0.316 nan 8.250 nan 0.000 0.540 524 L N 1.115 122.248 121.223 -0.150 0.000 1.997 524 L HA -0.280 4.059 4.340 -0.001 0.000 0.216 524 L C 2.111 178.904 176.870 -0.129 0.000 1.074 524 L CA 1.511 56.263 54.840 -0.146 0.000 0.763 524 L CB -0.303 41.685 42.059 -0.120 0.000 0.890 524 L HN 0.133 nan 8.230 nan 0.000 0.434 525 S N -0.825 114.813 115.700 -0.103 0.000 2.359 525 S HA -0.274 4.195 4.470 -0.001 0.000 0.224 525 S C 1.803 176.348 174.600 -0.091 0.000 1.035 525 S CA 1.800 59.949 58.200 -0.086 0.000 1.018 525 S CB -0.169 62.990 63.200 -0.069 0.000 0.876 525 S HN 0.441 nan 8.310 nan 0.000 0.448 526 E N 0.365 120.506 120.200 -0.098 0.000 2.047 526 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 526 E C 1.991 178.519 176.600 -0.121 0.000 0.987 526 E CA 1.087 57.428 56.400 -0.099 0.000 0.799 526 E CB -0.011 29.630 29.700 -0.097 0.000 0.752 526 E HN 0.274 nan 8.360 nan 0.000 0.449 527 V N 1.385 121.209 119.914 -0.149 0.000 2.407 527 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 527 V C 1.891 177.879 176.094 -0.177 0.000 1.055 527 V CA 1.265 63.456 62.300 -0.182 0.000 1.049 527 V CB -0.262 31.425 31.823 -0.225 0.000 0.662 527 V HN 0.337 nan 8.190 nan 0.000 0.455 528 L N 0.491 121.619 121.223 -0.160 0.000 2.928 528 L HA 0.237 4.576 4.340 -0.001 0.000 0.236 528 L C 0.499 177.311 176.870 -0.096 0.000 1.290 528 L CA -0.141 54.620 54.840 -0.132 0.000 1.099 528 L CB -0.430 41.554 42.059 -0.125 0.000 1.437 528 L HN 0.380 nan 8.230 nan 0.000 0.493 529 Q N 1.311 121.051 119.800 -0.100 0.000 2.304 529 Q HA 0.174 4.513 4.340 -0.001 0.000 0.301 529 Q C 0.630 176.587 176.000 -0.072 0.000 1.063 529 Q CA -0.157 55.599 55.803 -0.077 0.000 0.947 529 Q CB 0.986 29.678 28.738 -0.076 0.000 1.201 529 Q HN 0.478 nan 8.270 nan 0.000 0.389 530 A N 2.684 125.475 122.820 -0.049 0.000 2.477 530 A HA 0.306 4.625 4.320 -0.001 0.000 0.246 530 A C -0.354 177.199 177.584 -0.052 0.000 1.078 530 A CA -0.427 51.585 52.037 -0.042 0.000 0.770 530 A CB 0.431 19.417 19.000 -0.023 0.000 1.011 530 A HN 0.494 nan 8.150 nan 0.000 0.494 531 V N 3.330 123.202 119.914 -0.070 0.000 2.417 531 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 531 V C 0.459 176.513 176.094 -0.068 0.000 1.024 531 V CA -0.412 61.847 62.300 -0.067 0.000 0.861 531 V CB 1.316 33.069 31.823 -0.117 0.000 0.985 531 V HN 0.985 nan 8.190 nan 0.000 0.436 532 T N 2.082 116.598 114.554 -0.063 0.000 2.936 532 T HA 0.256 4.605 4.350 -0.001 0.000 0.282 532 T C 0.779 175.355 174.700 -0.206 0.000 1.003 532 T CA -0.539 61.467 62.100 -0.158 0.000 1.005 532 T CB 1.384 70.149 68.868 -0.171 0.000 1.097 532 T HN 0.678 nan 8.240 nan 0.000 0.532 533 D N 0.237 120.422 120.400 -0.358 0.000 2.219 533 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 533 D C 1.662 177.880 176.300 -0.137 0.000 0.970 533 D CA 1.139 55.019 54.000 -0.200 0.000 0.851 533 D CB 0.003 40.743 40.800 -0.100 0.000 0.943 533 D HN 0.534 nan 8.370 nan 0.000 0.488 534 H N 0.734 119.828 119.070 0.040 0.000 2.546 534 H HA 0.006 4.562 4.556 -0.001 0.000 0.277 534 H C 1.014 176.362 175.328 0.033 0.000 1.004 534 H CA 0.470 56.537 56.048 0.032 0.000 1.231 534 H CB -0.057 29.721 29.762 0.027 0.000 1.382 534 H HN 0.166 nan 8.280 nan 0.000 0.580 535 D N 0.942 121.396 120.400 0.090 0.000 2.378 535 D HA 0.023 4.663 4.640 -0.001 0.000 0.227 535 D C 0.549 176.909 176.300 0.101 0.000 1.012 535 D CA 0.398 54.466 54.000 0.114 0.000 0.905 535 D CB 0.369 41.249 40.800 0.133 0.000 0.895 535 D HN 0.388 nan 8.370 nan 0.000 0.532 536 I N 1.917 122.477 120.570 -0.016 0.000 2.328 536 I HA 0.190 4.360 4.170 -0.001 0.000 0.287 536 I C -2.291 173.820 176.117 -0.011 0.000 1.012 536 I CA -2.165 59.046 61.300 -0.147 0.000 1.195 536 I CB 1.486 39.289 38.000 -0.329 0.000 1.350 536 I HN -0.451 nan 8.210 nan 0.000 0.464 537 P HA -0.089 nan 4.420 nan 0.000 0.257 537 P C 0.639 177.953 177.300 0.025 0.000 1.162 537 P CA 0.154 63.276 63.100 0.037 0.000 0.762 537 P CB 0.398 32.127 31.700 0.048 0.000 0.753 538 Q N 2.662 122.479 119.800 0.029 0.000 2.217 538 Q HA -0.279 4.061 4.340 -0.001 0.000 0.209 538 Q C 1.739 177.742 176.000 0.005 0.000 0.988 538 Q CA 1.801 57.617 55.803 0.021 0.000 0.878 538 Q CB -0.105 28.645 28.738 0.021 0.000 0.909 538 Q HN 0.612 nan 8.270 nan 0.000 0.424 539 Q N -0.377 119.426 119.800 0.005 0.000 2.230 539 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 539 Q C 2.025 178.015 176.000 -0.016 0.000 0.963 539 Q CA 0.398 56.198 55.803 -0.004 0.000 0.866 539 Q CB 0.132 28.872 28.738 0.003 0.000 0.931 539 Q HN 0.361 nan 8.270 nan 0.000 0.452 540 L N -0.528 120.687 121.223 -0.013 0.000 2.084 540 L HA -0.111 4.228 4.340 -0.001 0.000 0.202 540 L C 2.166 178.984 176.870 -0.087 0.000 1.074 540 L CA 0.629 55.450 54.840 -0.032 0.000 0.757 540 L CB -0.243 41.815 42.059 -0.001 0.000 0.918 540 L HN 0.116 nan 8.230 nan 0.000 0.444 541 V N 0.688 120.571 119.914 -0.052 0.000 2.278 541 V HA -0.366 3.753 4.120 -0.001 0.000 0.251 541 V C 2.386 178.407 176.094 -0.122 0.000 1.062 541 V CA 2.348 64.613 62.300 -0.058 0.000 1.038 541 V CB -0.717 31.131 31.823 0.042 0.000 0.646 541 V HN 0.524 nan 8.190 nan 0.000 0.447 542 E N -0.259 119.898 120.200 -0.072 0.000 2.047 542 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 542 E C 2.430 178.974 176.600 -0.093 0.000 0.987 542 E CA 1.270 57.629 56.400 -0.068 0.000 0.799 542 E CB -0.274 29.403 29.700 -0.038 0.000 0.752 542 E HN 0.496 nan 8.360 nan 0.000 0.449 543 R N 1.041 121.486 120.500 -0.093 0.000 2.091 543 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 543 R C 2.296 178.516 176.300 -0.134 0.000 1.136 543 R CA 1.142 57.187 56.100 -0.091 0.000 0.959 543 R CB -0.164 30.093 30.300 -0.071 0.000 0.856 543 R HN 0.148 nan 8.270 nan 0.000 0.437 544 L N 0.179 121.268 121.223 -0.225 0.000 2.044 544 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 544 L C 2.669 179.375 176.870 -0.273 0.000 1.075 544 L CA 1.363 56.011 54.840 -0.321 0.000 0.747 544 L CB -0.512 41.146 42.059 -0.668 0.000 0.903 544 L HN 0.285 nan 8.230 nan 0.000 0.435 545 Q N -0.265 119.376 119.800 -0.266 0.000 2.234 545 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 545 Q C 2.120 178.069 176.000 -0.085 0.000 0.980 545 Q CA 1.605 57.321 55.803 -0.145 0.000 0.869 545 Q CB -0.056 28.625 28.738 -0.095 0.000 0.912 545 Q HN 0.474 nan 8.270 nan 0.000 0.436 546 E N 0.748 120.899 120.200 -0.082 0.000 2.107 546 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 546 E C 1.473 178.045 176.600 -0.047 0.000 0.982 546 E CA 0.654 57.022 56.400 -0.053 0.000 0.809 546 E CB 0.186 29.857 29.700 -0.047 0.000 0.756 546 E HN 0.357 nan 8.360 nan 0.000 0.459 547 E N 0.444 120.607 120.200 -0.061 0.000 2.110 547 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 547 E C 2.044 178.624 176.600 -0.033 0.000 0.988 547 E CA 0.984 57.356 56.400 -0.047 0.000 0.804 547 E CB 0.114 29.779 29.700 -0.057 0.000 0.745 547 E HN 0.159 nan 8.360 nan 0.000 0.458 548 K N 0.309 120.687 120.400 -0.037 0.000 2.097 548 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 548 K C 2.176 178.771 176.600 -0.008 0.000 1.049 548 K CA 0.936 57.214 56.287 -0.014 0.000 0.933 548 K CB -0.039 32.458 32.500 -0.005 0.000 0.717 548 K HN 0.041 nan 8.250 nan 0.000 0.442 549 R N 0.567 121.058 120.500 -0.015 0.000 2.073 549 R HA 0.014 4.353 4.340 -0.001 0.000 0.229 549 R C 2.348 178.642 176.300 -0.009 0.000 1.120 549 R CA 1.010 57.105 56.100 -0.010 0.000 0.967 549 R CB -0.267 30.025 30.300 -0.013 0.000 0.862 549 R HN 0.158 nan 8.270 nan 0.000 0.436 550 I N 1.112 121.674 120.570 -0.013 0.000 2.286 550 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 550 I C 1.719 177.831 176.117 -0.007 0.000 1.115 550 I CA 1.465 62.759 61.300 -0.011 0.000 1.392 550 I CB -0.240 37.751 38.000 -0.015 0.000 1.065 550 I HN 0.246 nan 8.210 nan 0.000 0.418 551 E N 0.812 121.008 120.200 -0.006 0.000 2.299 551 E HA -0.007 4.342 4.350 -0.001 0.000 0.193 551 E C 2.248 178.849 176.600 0.002 0.000 0.998 551 E CA 0.776 57.175 56.400 -0.002 0.000 0.851 551 E CB 0.039 29.738 29.700 -0.001 0.000 0.795 551 E HN 0.467 nan 8.360 nan 0.000 0.492 552 A N 1.437 124.258 122.820 0.002 0.000 1.929 552 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 552 A C 1.562 179.148 177.584 0.003 0.000 1.176 552 A CA 0.686 52.726 52.037 0.005 0.000 0.628 552 A CB -0.158 18.845 19.000 0.005 0.000 0.816 552 A HN 0.107 nan 8.150 nan 0.000 0.444 553 Q N 0.711 120.512 119.800 0.001 0.000 3.254 553 Q HA 0.176 4.515 4.340 -0.001 0.000 0.315 553 Q C -0.008 175.992 176.000 0.000 0.000 1.405 553 Q CA 0.006 55.809 55.803 0.000 0.000 0.966 553 Q CB -0.184 28.553 28.738 -0.002 0.000 1.706 553 Q HN 0.705 nan 8.270 nan 0.000 0.525 554 K N 0.000 120.401 120.400 0.002 0.000 2.780 554 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 554 K CA 0.000 56.288 56.287 0.001 0.000 0.838 554 K CB 0.000 32.501 32.500 0.002 0.000 1.064 554 K HN 0.000 nan 8.250 nan 0.000 0.543