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 2qq2_1_L DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPXXX DATA SEQUENCE XSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAKRQGH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.399 177.300 0.165 0.000 1.155 208 P CA 0.000 63.164 63.100 0.107 0.000 0.800 208 P CB 0.000 31.761 31.700 0.101 0.000 0.726 209 E N 3.491 123.748 120.200 0.095 0.000 2.413 209 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 209 E C -1.993 174.578 176.600 -0.048 0.000 1.015 209 E CA -1.084 55.333 56.400 0.028 0.000 0.916 209 E CB 0.117 29.814 29.700 -0.005 0.000 0.947 209 E HN 0.272 nan 8.360 nan 0.000 0.440 210 P HA -0.005 nan 4.420 nan 0.000 0.269 210 P C -0.056 176.992 177.300 -0.419 0.000 1.215 210 P CA -0.096 62.577 63.100 -0.712 0.000 0.780 210 P CB 0.462 31.821 31.700 -0.569 0.000 0.898 211 N N -3.202 115.220 118.700 -0.464 0.000 2.936 211 N HA -0.138 4.602 4.740 -0.000 0.000 0.236 211 N C 0.283 175.814 175.510 0.035 0.000 0.930 211 N CA 1.537 54.480 53.050 -0.178 0.000 0.966 211 N CB -2.175 36.218 38.487 -0.157 0.000 1.090 211 N HN 0.513 nan 8.380 nan 0.000 0.592 212 T N -0.551 114.028 114.554 0.041 0.000 2.927 212 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 212 T C 1.836 176.639 174.700 0.172 0.000 0.998 212 T CA -0.035 62.125 62.100 0.099 0.000 1.019 212 T CB 1.653 70.564 68.868 0.072 0.000 1.061 212 T HN 0.059 nan 8.240 nan 0.000 0.518 213 V N 1.639 121.634 119.914 0.136 0.000 2.427 213 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 213 V C 2.240 178.412 176.094 0.129 0.000 1.051 213 V CA 2.117 64.497 62.300 0.133 0.000 1.048 213 V CB -1.122 30.766 31.823 0.107 0.000 0.666 213 V HN 0.793 nan 8.190 nan 0.000 0.456 214 S N -0.300 115.470 115.700 0.117 0.000 2.399 214 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 214 S C 1.696 176.364 174.600 0.112 0.000 1.022 214 S CA 1.924 60.180 58.200 0.094 0.000 0.983 214 S CB -0.707 62.540 63.200 0.079 0.000 0.803 214 S HN 0.856 nan 8.310 nan 0.000 0.480 215 Y N 2.760 123.081 120.300 0.034 0.000 2.224 215 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 215 Y C 2.417 178.334 175.900 0.029 0.000 1.146 215 Y CA 1.503 59.619 58.100 0.027 0.000 1.182 215 Y CB -0.142 38.334 38.460 0.027 0.000 0.983 215 Y HN 0.366 nan 8.280 nan 0.000 0.524 216 S N -1.263 114.517 115.700 0.133 0.000 2.512 216 S HA 0.092 4.562 4.470 -0.000 0.000 0.216 216 S C 0.657 175.257 174.600 0.001 0.000 1.006 216 S CA -0.499 57.734 58.200 0.054 0.000 0.915 216 S CB -0.342 62.982 63.200 0.206 0.000 0.824 216 S HN 0.461 nan 8.310 nan 0.000 0.497 217 Q N 1.882 121.692 119.800 0.017 0.000 2.308 217 Q HA 0.218 4.557 4.340 -0.000 0.000 0.313 217 Q C -0.994 174.989 176.000 -0.029 0.000 1.075 217 Q CA 0.484 56.289 55.803 0.003 0.000 0.995 217 Q CB 0.198 28.945 28.738 0.015 0.000 1.107 217 Q HN 0.425 nan 8.270 nan 0.000 0.380 218 S N 1.942 117.621 115.700 -0.034 0.000 2.546 218 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 218 S C -1.445 173.130 174.600 -0.042 0.000 1.121 218 S CA -0.669 57.502 58.200 -0.048 0.000 0.887 218 S CB 1.983 65.144 63.200 -0.065 0.000 1.094 218 S HN 0.753 nan 8.310 nan 0.000 0.474 219 S N 1.644 117.321 115.700 -0.038 0.000 2.685 219 S HA 0.902 5.371 4.470 -0.000 0.000 0.282 219 S C -1.590 172.995 174.600 -0.026 0.000 1.159 219 S CA -0.773 57.409 58.200 -0.031 0.000 0.833 219 S CB 1.515 64.701 63.200 -0.022 0.000 1.151 219 S HN 0.726 nan 8.310 nan 0.000 0.485 220 L N 0.851 122.064 121.223 -0.016 0.000 2.513 220 L HA 0.662 5.002 4.340 -0.000 0.000 0.261 220 L C -1.961 174.920 176.870 0.019 0.000 0.945 220 L CA -0.739 54.100 54.840 -0.002 0.000 0.848 220 L CB 1.674 43.727 42.059 -0.011 0.000 1.334 220 L HN 0.845 nan 8.230 nan 0.000 0.407 221 I N 2.804 123.397 120.570 0.037 0.000 2.436 221 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 221 I C -1.282 174.895 176.117 0.100 0.000 1.010 221 I CA -0.669 60.661 61.300 0.049 0.000 1.098 221 I CB 1.875 39.885 38.000 0.018 0.000 1.266 221 I HN 0.604 nan 8.210 nan 0.000 0.434 222 H N 5.699 124.767 119.070 -0.004 0.000 2.667 222 H HA 0.505 5.061 4.556 -0.001 0.000 0.353 222 H C -1.604 173.729 175.328 0.007 0.000 1.072 222 H CA -0.699 55.352 56.048 0.004 0.000 1.214 222 H CB 1.994 31.762 29.762 0.011 0.000 1.600 222 H HN 0.521 nan 8.280 nan 0.000 0.527 223 L N 6.392 127.319 121.223 -0.494 0.000 2.283 223 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 223 L C -0.871 175.761 176.870 -0.397 0.000 1.073 223 L CA -0.393 54.258 54.840 -0.316 0.000 0.822 223 L CB 0.504 42.437 42.059 -0.210 0.000 1.186 223 L HN 0.565 nan 8.230 nan 0.000 0.436 224 V N 6.612 126.476 119.914 -0.082 0.000 2.452 224 V HA 0.232 4.351 4.120 -0.000 0.000 0.286 224 V C 1.223 177.315 176.094 -0.002 0.000 0.995 224 V CA 0.731 63.064 62.300 0.054 0.000 1.116 224 V CB -0.424 31.462 31.823 0.105 0.000 0.954 224 V HN 0.960 nan 8.190 nan 0.000 0.473 225 G N 6.387 115.201 108.800 0.023 0.000 2.613 225 G HA2 0.541 4.501 3.960 -0.000 0.000 0.303 225 G HA3 0.541 4.501 3.960 -0.000 0.000 0.303 225 G C -1.490 173.433 174.900 0.037 0.000 1.312 225 G CA -0.832 44.274 45.100 0.011 0.000 1.036 225 G HN 0.532 nan 8.290 nan 0.000 0.513 226 P HA -0.032 nan 4.420 nan 0.000 0.224 226 P C 1.711 179.032 177.300 0.035 0.000 1.157 226 P CA 1.322 64.431 63.100 0.016 0.000 0.799 226 P CB 0.242 31.943 31.700 0.003 0.000 0.809 227 S N -1.288 114.445 115.700 0.054 0.000 2.607 227 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 227 S C 1.177 175.845 174.600 0.113 0.000 0.969 227 S CA 0.392 58.636 58.200 0.074 0.000 0.927 227 S CB -0.882 62.357 63.200 0.065 0.000 0.772 227 S HN -0.015 nan 8.310 nan 0.000 0.533 228 D N 0.610 121.080 120.400 0.117 0.000 2.339 228 D HA 0.250 4.889 4.640 -0.000 0.000 0.217 228 D C 0.050 176.411 176.300 0.102 0.000 1.050 228 D CA 0.045 54.134 54.000 0.149 0.000 0.856 228 D CB 0.224 41.127 40.800 0.171 0.000 0.922 228 D HN 0.383 nan 8.370 nan 0.000 0.518 229 C N -0.182 119.134 119.300 0.027 0.000 2.470 229 C HA 0.492 4.952 4.460 -0.000 0.000 0.341 229 C C 0.997 175.822 174.990 -0.274 0.000 1.190 229 C CA -0.682 58.260 59.018 -0.126 0.000 1.904 229 C CB 2.008 29.706 27.740 -0.070 0.000 2.354 229 C HN 0.086 nan 8.230 nan 0.000 0.509 230 T N 0.058 114.366 114.554 -0.410 0.000 2.732 230 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 230 T C 1.061 175.688 174.700 -0.123 0.000 0.993 230 T CA -0.215 61.712 62.100 -0.290 0.000 0.966 230 T CB 0.222 68.991 68.868 -0.164 0.000 1.047 230 T HN 0.530 nan 8.240 nan 0.000 0.527 231 L N 0.844 122.006 121.223 -0.100 0.000 2.201 231 L HA 0.110 4.450 4.340 -0.000 0.000 0.212 231 L C 0.948 177.596 176.870 -0.371 0.000 1.105 231 L CA 1.680 56.383 54.840 -0.230 0.000 0.775 231 L CB -0.682 41.206 42.059 -0.285 0.000 0.913 231 L HN 0.664 nan 8.230 nan 0.000 0.440 232 H N -2.499 116.484 119.070 -0.146 0.000 2.294 232 H HA 0.365 4.921 4.556 -0.000 0.000 0.318 232 H C 1.363 176.428 175.328 -0.439 0.000 1.644 232 H CA 0.209 56.096 56.048 -0.268 0.000 1.466 232 H CB -0.236 29.381 29.762 -0.242 0.000 1.735 232 H HN -0.073 nan 8.280 nan 0.000 0.676 233 G N -0.728 107.669 108.800 -0.672 0.000 2.848 233 G HA2 0.029 3.988 3.960 -0.000 0.000 0.208 233 G HA3 0.029 3.988 3.960 -0.000 0.000 0.208 233 G C -0.379 174.224 174.900 -0.495 0.000 1.152 233 G CA 0.064 44.780 45.100 -0.640 0.000 0.789 233 G HN 0.228 nan 8.290 nan 0.000 0.531 234 F N -0.800 119.141 119.950 -0.016 0.000 2.483 234 F HA 0.500 5.027 4.527 0.000 0.000 0.329 234 F C 0.204 175.934 175.800 -0.118 0.000 1.064 234 F CA -1.441 56.532 58.000 -0.045 0.000 0.986 234 F CB 1.848 40.821 39.000 -0.045 0.000 1.218 234 F HN -0.320 nan 8.300 nan 0.000 0.484 235 V N 1.313 121.311 119.914 0.140 0.000 2.488 235 V HA 0.056 4.176 4.120 -0.000 0.000 0.277 235 V C -0.117 175.965 176.094 -0.020 0.000 1.046 235 V CA -0.595 61.725 62.300 0.033 0.000 0.986 235 V CB -0.010 31.871 31.823 0.096 0.000 0.989 235 V HN 0.626 nan 8.190 nan 0.000 0.475 236 H N 3.141 122.238 119.070 0.044 0.000 3.001 236 H HA 0.072 4.628 4.556 -0.001 0.000 0.334 236 H C 1.470 176.764 175.328 -0.058 0.000 1.034 236 H CA 0.815 56.858 56.048 -0.008 0.000 1.420 236 H CB 0.733 30.500 29.762 0.008 0.000 1.405 236 H HN 0.851 nan 8.280 nan 0.000 0.593 237 G N 2.855 111.625 108.800 -0.050 0.000 2.475 237 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.220 237 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.220 237 G C 1.874 176.813 174.900 0.065 0.000 1.125 237 G CA 0.719 45.693 45.100 -0.210 0.000 0.755 237 G HN 0.761 nan 8.290 nan 0.000 0.565 238 G N 0.465 109.310 108.800 0.074 0.000 2.446 238 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 238 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 238 G C 1.783 176.736 174.900 0.089 0.000 1.168 238 G CA 1.257 46.402 45.100 0.074 0.000 0.771 238 G HN 0.329 nan 8.290 nan 0.000 0.551 239 V N 0.974 120.949 119.914 0.100 0.000 2.295 239 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 239 V C 3.191 179.324 176.094 0.065 0.000 1.049 239 V CA 2.423 64.765 62.300 0.070 0.000 1.024 239 V CB -1.002 30.874 31.823 0.089 0.000 0.648 239 V HN 0.412 nan 8.190 nan 0.000 0.447 240 T N -0.220 114.407 114.554 0.121 0.000 2.720 240 T HA -0.245 4.104 4.350 -0.000 0.000 0.268 240 T C 1.895 176.698 174.700 0.173 0.000 1.037 240 T CA 1.975 64.171 62.100 0.160 0.000 1.144 240 T CB -0.317 68.733 68.868 0.303 0.000 0.864 240 T HN 0.304 nan 8.240 nan 0.000 0.444 241 M N 0.633 120.368 119.600 0.225 0.000 2.080 241 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 241 M C 2.422 178.826 176.300 0.174 0.000 1.068 241 M CA 1.621 57.058 55.300 0.228 0.000 1.109 241 M CB -0.302 32.435 32.600 0.229 0.000 1.342 241 M HN 0.107 nan 8.290 nan 0.000 0.405 242 K N 0.793 121.259 120.400 0.110 0.000 2.063 242 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 242 K C 1.754 178.366 176.600 0.021 0.000 1.048 242 K CA 1.355 57.681 56.287 0.066 0.000 0.928 242 K CB -0.171 32.349 32.500 0.034 0.000 0.713 242 K HN 0.289 nan 8.250 nan 0.000 0.442 243 L N 0.367 121.585 121.223 -0.007 0.000 2.046 243 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 243 L C 2.619 179.456 176.870 -0.054 0.000 1.077 243 L CA 1.298 56.106 54.840 -0.053 0.000 0.747 243 L CB -0.291 41.715 42.059 -0.089 0.000 0.896 243 L HN 0.314 nan 8.230 nan 0.000 0.432 244 M N -0.550 119.042 119.600 -0.014 0.000 2.117 244 M HA -0.259 4.221 4.480 -0.000 0.000 0.262 244 M C 1.895 177.977 176.300 -0.364 0.000 1.065 244 M CA 2.032 57.285 55.300 -0.079 0.000 1.114 244 M CB -0.487 32.188 32.600 0.125 0.000 1.361 244 M HN 0.204 nan 8.290 nan 0.000 0.408 245 D N 0.166 120.434 120.400 -0.220 0.000 2.144 245 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 245 D C 1.752 177.943 176.300 -0.181 0.000 0.984 245 D CA 1.351 55.182 54.000 -0.282 0.000 0.834 245 D CB 0.130 40.993 40.800 0.105 0.000 0.955 245 D HN 0.344 nan 8.370 nan 0.000 0.465 246 E N -0.639 119.497 120.200 -0.108 0.000 2.058 246 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 246 E C 2.233 178.752 176.600 -0.136 0.000 0.997 246 E CA 1.071 57.419 56.400 -0.086 0.000 0.801 246 E CB 0.092 29.758 29.700 -0.057 0.000 0.746 246 E HN 0.167 nan 8.360 nan 0.000 0.450 247 V N 1.015 120.829 119.914 -0.168 0.000 2.307 247 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 247 V C 2.290 178.248 176.094 -0.226 0.000 1.045 247 V CA 1.757 63.958 62.300 -0.165 0.000 1.024 247 V CB -0.780 30.962 31.823 -0.135 0.000 0.651 247 V HN 0.352 nan 8.190 nan 0.000 0.449 248 A N 0.714 123.330 122.820 -0.340 0.000 1.892 248 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 248 A C 2.430 179.704 177.584 -0.517 0.000 1.188 248 A CA 2.317 54.130 52.037 -0.374 0.000 0.631 248 A CB -1.414 17.292 19.000 -0.490 0.000 0.822 248 A HN 0.555 nan 8.150 nan 0.000 0.447 249 G N -0.455 108.057 108.800 -0.481 0.000 2.422 249 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 249 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 249 G C 1.532 176.226 174.900 -0.343 0.000 1.146 249 G CA 1.116 45.889 45.100 -0.544 0.000 0.769 249 G HN 0.495 nan 8.290 nan 0.000 0.547 250 I N 0.102 120.537 120.570 -0.225 0.000 2.202 250 I HA -0.138 4.031 4.170 -0.000 0.000 0.242 250 I C 2.797 178.830 176.117 -0.141 0.000 1.091 250 I CA 0.419 61.631 61.300 -0.147 0.000 1.368 250 I CB -0.222 37.712 38.000 -0.109 0.000 1.058 250 I HN 0.027 nan 8.210 nan 0.000 0.410 251 V N 1.124 120.943 119.914 -0.158 0.000 2.252 251 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 251 V C 2.734 178.771 176.094 -0.095 0.000 1.056 251 V CA 2.211 64.448 62.300 -0.107 0.000 1.022 251 V CB -1.167 30.595 31.823 -0.101 0.000 0.641 251 V HN 0.532 nan 8.190 nan 0.000 0.445 252 A N -0.017 122.666 122.820 -0.227 0.000 1.873 252 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 252 A C 2.447 179.996 177.584 -0.058 0.000 1.193 252 A CA 2.783 54.703 52.037 -0.195 0.000 0.629 252 A CB -1.073 17.632 19.000 -0.493 0.000 0.826 252 A HN 0.660 nan 8.150 nan 0.000 0.447 253 A N -0.630 122.130 122.820 -0.101 0.000 1.908 253 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 253 A C 2.241 179.839 177.584 0.023 0.000 1.181 253 A CA 1.613 53.631 52.037 -0.032 0.000 0.627 253 A CB -0.505 18.465 19.000 -0.049 0.000 0.818 253 A HN 0.503 nan 8.150 nan 0.000 0.445 254 R N -1.407 119.108 120.500 0.024 0.000 2.096 254 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 254 R C 2.135 178.567 176.300 0.219 0.000 1.127 254 R CA 1.825 57.964 56.100 0.065 0.000 0.968 254 R CB -0.779 29.512 30.300 -0.016 0.000 0.861 254 R HN 0.870 nan 8.270 nan 0.000 0.440 255 H N -0.635 118.500 119.070 0.109 0.000 2.436 255 H HA 0.003 4.559 4.556 -0.000 0.000 0.294 255 H C 1.677 177.040 175.328 0.058 0.000 1.048 255 H CA 1.500 57.622 56.048 0.123 0.000 1.353 255 H CB 0.178 29.981 29.762 0.070 0.000 1.414 255 H HN 0.088 nan 8.280 nan 0.000 0.536 256 C N 0.759 120.136 119.300 0.128 0.000 2.674 256 C HA 0.134 4.593 4.460 -0.000 0.000 0.276 256 C C 0.709 175.710 174.990 0.020 0.000 1.300 256 C CA 0.158 59.213 59.018 0.062 0.000 1.732 256 C CB -0.156 27.641 27.740 0.095 0.000 2.076 256 C HN 0.635 nan 8.230 nan 0.000 0.548 257 K N 0.920 121.342 120.400 0.036 0.000 3.012 257 K HA -0.225 4.095 4.320 -0.000 0.000 0.259 257 K C 0.064 176.676 176.600 0.020 0.000 0.989 257 K CA 1.047 57.350 56.287 0.027 0.000 0.728 257 K CB -2.056 30.457 32.500 0.021 0.000 1.260 257 K HN 0.617 nan 8.250 nan 0.000 0.480 258 T N -0.649 113.920 114.554 0.026 0.000 2.778 258 T HA 0.309 4.659 4.350 -0.000 0.000 0.293 258 T C -1.292 173.427 174.700 0.032 0.000 1.144 258 T CA -0.758 61.359 62.100 0.027 0.000 1.010 258 T CB 1.648 70.534 68.868 0.031 0.000 1.325 258 T HN 0.272 nan 8.240 nan 0.000 0.515 259 N N 0.926 119.647 118.700 0.036 0.000 2.492 259 N HA 0.416 5.156 4.740 -0.000 0.000 0.262 259 N C -0.523 175.027 175.510 0.067 0.000 1.202 259 N CA -0.025 53.052 53.050 0.045 0.000 0.926 259 N CB -0.226 38.286 38.487 0.042 0.000 1.078 259 N HN 0.595 nan 8.380 nan 0.000 0.454 260 I N 0.247 120.869 120.570 0.087 0.000 2.828 260 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 260 I C -0.640 175.609 176.117 0.220 0.000 1.101 260 I CA -1.293 60.098 61.300 0.152 0.000 1.031 260 I CB 1.899 39.974 38.000 0.125 0.000 1.231 260 I HN 0.233 nan 8.210 nan 0.000 0.427 261 V N -0.303 119.771 119.914 0.267 0.000 3.007 261 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 261 V C -0.066 176.055 176.094 0.046 0.000 1.120 261 V CA -0.584 61.833 62.300 0.196 0.000 0.980 261 V CB 1.430 33.304 31.823 0.086 0.000 1.033 261 V HN 0.856 nan 8.190 nan 0.000 0.429 262 T N 2.665 117.082 114.554 -0.228 0.000 2.870 262 T HA 0.539 4.889 4.350 -0.000 0.000 0.300 262 T C 1.067 175.619 174.700 -0.246 0.000 0.989 262 T CA 0.499 62.237 62.100 -0.603 0.000 1.139 262 T CB 1.390 70.025 68.868 -0.388 0.000 0.920 262 T HN 1.288 nan 8.240 nan 0.000 0.537 263 A N 3.248 125.939 122.820 -0.215 0.000 1.944 263 A HA 0.483 4.803 4.320 -0.000 0.000 0.207 263 A C 1.133 178.668 177.584 -0.082 0.000 1.265 263 A CA 0.399 52.384 52.037 -0.086 0.000 0.712 263 A CB 0.143 19.128 19.000 -0.025 0.000 0.915 263 A HN 0.919 nan 8.150 nan 0.000 0.470 264 S N -1.921 113.717 115.700 -0.102 0.000 2.565 264 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 264 S C -1.380 173.127 174.600 -0.155 0.000 1.153 264 S CA -0.520 57.620 58.200 -0.100 0.000 0.835 264 S CB 1.436 64.600 63.200 -0.061 0.000 1.122 264 S HN 0.575 nan 8.310 nan 0.000 0.462 265 V N 1.636 121.418 119.914 -0.220 0.000 2.588 265 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 265 V C -1.171 174.775 176.094 -0.247 0.000 1.042 265 V CA -0.423 61.633 62.300 -0.407 0.000 0.877 265 V CB 1.709 33.131 31.823 -0.667 0.000 0.996 265 V HN 0.995 nan 8.190 nan 0.000 0.425 266 D N 2.951 123.242 120.400 -0.181 0.000 2.780 266 D HA 0.706 5.345 4.640 -0.000 0.000 0.242 266 D C 0.084 176.354 176.300 -0.051 0.000 1.135 266 D CA 0.486 54.435 54.000 -0.085 0.000 0.859 266 D CB 1.995 42.778 40.800 -0.028 0.000 1.530 266 D HN 1.155 nan 8.370 nan 0.000 0.493 267 A N 3.338 126.122 122.820 -0.061 0.000 2.429 267 A HA -0.181 4.139 4.320 -0.000 0.000 0.290 267 A C -0.117 177.377 177.584 -0.150 0.000 1.439 267 A CA 0.320 52.322 52.037 -0.059 0.000 0.731 267 A CB -2.192 16.830 19.000 0.036 0.000 1.138 267 A HN 0.494 nan 8.150 nan 0.000 0.384 268 I N 1.909 122.356 120.570 -0.204 0.000 2.379 268 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 268 I C 0.288 176.163 176.117 -0.404 0.000 1.063 268 I CA -0.210 60.892 61.300 -0.330 0.000 1.351 268 I CB 0.541 38.351 38.000 -0.317 0.000 1.410 268 I HN 0.463 nan 8.210 nan 0.000 0.505 269 N N 6.834 125.225 118.700 -0.514 0.000 2.392 269 N HA 0.373 5.113 4.740 -0.000 0.000 0.283 269 N C -1.037 173.971 175.510 -0.837 0.000 1.003 269 N CA -0.439 52.275 53.050 -0.560 0.000 0.892 269 N CB 1.796 39.986 38.487 -0.494 0.000 1.193 269 N HN 0.285 nan 8.380 nan 0.000 0.487 270 F N 2.430 122.190 119.950 -0.317 0.000 2.335 270 F HA 0.253 4.780 4.527 0.001 0.000 0.365 270 F C 1.840 177.507 175.800 -0.223 0.000 1.122 270 F CA -0.588 57.277 58.000 -0.226 0.000 1.151 270 F CB 0.545 39.484 39.000 -0.101 0.000 1.282 270 F HN 0.462 nan 8.300 nan 0.000 0.513 271 H N 0.183 119.327 119.070 0.123 0.000 2.502 271 H HA 0.069 4.625 4.556 -0.000 0.000 0.283 271 H C 0.135 175.520 175.328 0.095 0.000 1.015 271 H CA 0.790 56.891 56.048 0.087 0.000 1.298 271 H CB 0.408 30.211 29.762 0.068 0.000 1.411 271 H HN 0.431 nan 8.280 nan 0.000 0.556 272 D N -0.351 120.188 120.400 0.232 0.000 2.728 272 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 272 D C -0.852 175.532 176.300 0.140 0.000 1.225 272 D CA -0.627 53.457 54.000 0.139 0.000 0.748 272 D CB 1.843 42.724 40.800 0.136 0.000 1.326 272 D HN -0.070 nan 8.370 nan 0.000 0.426 273 K N 0.717 121.103 120.400 -0.023 0.000 2.219 273 K HA 0.526 4.846 4.320 -0.000 0.000 0.258 273 K C -0.068 176.613 176.600 0.135 0.000 1.008 273 K CA -0.079 56.150 56.287 -0.096 0.000 0.928 273 K CB 0.834 33.029 32.500 -0.509 0.000 0.983 273 K HN 0.260 nan 8.250 nan 0.000 0.484 274 I N 1.539 122.209 120.570 0.165 0.000 2.418 274 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 274 I C 0.050 176.348 176.117 0.303 0.000 1.008 274 I CA -0.774 60.679 61.300 0.255 0.000 1.104 274 I CB 1.757 39.871 38.000 0.191 0.000 1.264 274 I HN 0.434 nan 8.210 nan 0.000 0.438 275 R N 4.497 125.179 120.500 0.304 0.000 2.528 275 R HA 0.352 4.692 4.340 -0.000 0.000 0.271 275 R C -0.119 176.264 176.300 0.139 0.000 1.056 275 R CA -0.774 55.483 56.100 0.262 0.000 1.117 275 R CB 0.989 31.427 30.300 0.231 0.000 1.085 275 R HN 0.488 nan 8.270 nan 0.000 0.530 276 K N 0.638 121.077 120.400 0.065 0.000 2.530 276 K HA -0.082 4.238 4.320 -0.000 0.000 0.280 276 K C 0.444 177.067 176.600 0.039 0.000 1.004 276 K CA 1.542 57.848 56.287 0.031 0.000 1.071 276 K CB 0.233 32.725 32.500 -0.013 0.000 0.876 276 K HN 0.917 nan 8.250 nan 0.000 0.487 277 G N 2.106 110.924 108.800 0.030 0.000 2.182 277 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 277 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 277 G C 0.038 174.960 174.900 0.036 0.000 1.042 277 G CA -0.197 44.915 45.100 0.021 0.000 0.775 277 G HN 0.598 nan 8.290 nan 0.000 0.501 278 C N -0.569 118.762 119.300 0.052 0.000 2.351 278 C HA 0.713 5.173 4.460 -0.000 0.000 0.359 278 C C 0.975 175.980 174.990 0.025 0.000 1.193 278 C CA -0.752 58.297 59.018 0.052 0.000 2.270 278 C CB 1.611 29.397 27.740 0.078 0.000 2.369 278 C HN 0.433 nan 8.230 nan 0.000 0.553 279 V N 4.162 124.082 119.914 0.009 0.000 2.394 279 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 279 V C 0.107 176.202 176.094 0.003 0.000 1.031 279 V CA -0.112 62.189 62.300 0.001 0.000 0.881 279 V CB 1.017 32.834 31.823 -0.010 0.000 0.982 279 V HN 0.730 nan 8.190 nan 0.000 0.451 280 I N 1.683 122.277 120.570 0.039 0.000 2.377 280 I HA 0.635 4.804 4.170 -0.000 0.000 0.293 280 I C -0.178 175.956 176.117 0.029 0.000 0.987 280 I CA -0.118 61.195 61.300 0.023 0.000 1.185 280 I CB 1.915 39.947 38.000 0.054 0.000 1.341 280 I HN 0.438 nan 8.210 nan 0.000 0.455 281 T N 7.519 122.068 114.554 -0.008 0.000 2.749 281 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 281 T C -0.152 174.543 174.700 -0.009 0.000 0.970 281 T CA -0.110 61.987 62.100 -0.005 0.000 0.980 281 T CB 0.842 69.699 68.868 -0.018 0.000 0.924 281 T HN 0.401 nan 8.240 nan 0.000 0.456 282 I N 3.907 124.475 120.570 -0.004 0.000 2.328 282 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 282 I C 0.442 176.544 176.117 -0.025 0.000 1.012 282 I CA -0.155 61.136 61.300 -0.015 0.000 1.195 282 I CB 1.190 39.178 38.000 -0.020 0.000 1.350 282 I HN 0.620 nan 8.210 nan 0.000 0.464 283 S N 3.731 119.416 115.700 -0.026 0.000 2.513 283 S HA 0.955 5.425 4.470 -0.000 0.000 0.299 283 S C -0.285 174.298 174.600 -0.028 0.000 1.087 283 S CA -0.794 57.390 58.200 -0.027 0.000 1.012 283 S CB 1.941 65.130 63.200 -0.018 0.000 1.044 283 S HN 0.723 nan 8.310 nan 0.000 0.485 284 G N 1.077 109.858 108.800 -0.032 0.000 2.519 284 G HA2 0.799 4.759 3.960 -0.000 0.000 0.307 284 G HA3 0.799 4.759 3.960 -0.000 0.000 0.307 284 G C -1.108 173.791 174.900 -0.002 0.000 1.266 284 G CA -1.223 43.862 45.100 -0.024 0.000 0.970 284 G HN 1.022 nan 8.290 nan 0.000 0.481 285 R N 0.336 120.853 120.500 0.028 0.000 2.663 285 R HA 0.614 4.954 4.340 -0.000 0.000 0.267 285 R C -1.163 175.180 176.300 0.072 0.000 1.038 285 R CA -1.072 55.056 56.100 0.046 0.000 0.886 285 R CB 1.434 31.768 30.300 0.058 0.000 1.249 285 R HN 0.494 nan 8.270 nan 0.000 0.463 286 M N 1.962 121.596 119.600 0.057 0.000 2.238 286 M HA 0.142 4.622 4.480 -0.000 0.000 0.347 286 M C 0.597 176.956 176.300 0.099 0.000 1.173 286 M CA 0.817 56.142 55.300 0.041 0.000 1.147 286 M CB 1.344 33.923 32.600 -0.036 0.000 1.547 286 M HN 0.915 nan 8.290 nan 0.000 0.455 287 T N 1.695 116.320 114.554 0.119 0.000 3.019 287 T HA 0.308 4.658 4.350 -0.000 0.000 0.247 287 T C -0.167 174.621 174.700 0.148 0.000 0.992 287 T CA -0.257 61.938 62.100 0.157 0.000 1.036 287 T CB 0.085 69.058 68.868 0.175 0.000 1.063 287 T HN 0.548 nan 8.240 nan 0.000 0.476 288 F N 2.393 122.241 119.950 -0.169 0.000 2.641 288 F HA 0.586 5.113 4.527 -0.000 0.000 0.308 288 F C -1.640 173.968 175.800 -0.320 0.000 1.105 288 F CA -0.600 57.105 58.000 -0.492 0.000 0.964 288 F CB 1.947 40.538 39.000 -0.681 0.000 1.294 288 F HN 0.217 nan 8.300 nan 0.000 0.442 289 T N 1.224 114.992 114.554 -1.311 0.000 2.876 289 T HA 0.699 5.049 4.350 -0.000 0.000 0.289 289 T C -0.296 173.477 174.700 -1.546 0.000 1.014 289 T CA -0.195 61.287 62.100 -1.030 0.000 0.986 289 T CB 1.445 70.072 68.868 -0.401 0.000 1.021 289 T HN 0.868 nan 8.240 nan 0.000 0.458 290 S N 1.549 116.664 115.700 -0.975 0.000 2.590 290 S HA 0.339 4.809 4.470 -0.000 0.000 0.282 290 S C 1.224 175.637 174.600 -0.311 0.000 1.136 290 S CA -0.603 57.201 58.200 -0.660 0.000 1.030 290 S CB 0.473 63.240 63.200 -0.722 0.000 1.195 290 S HN 0.843 nan 8.310 nan 0.000 0.506 291 N N 0.169 118.776 118.700 -0.154 0.000 2.142 291 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 291 N C 1.014 176.500 175.510 -0.040 0.000 1.023 291 N CA 0.829 53.840 53.050 -0.064 0.000 0.852 291 N CB -0.114 38.368 38.487 -0.008 0.000 0.998 291 N HN 0.526 nan 8.380 nan 0.000 0.424 292 K N -0.042 120.344 120.400 -0.023 0.000 2.413 292 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 292 K C -0.610 176.005 176.600 0.025 0.000 1.041 292 K CA -0.209 56.087 56.287 0.015 0.000 1.082 292 K CB 1.074 33.600 32.500 0.044 0.000 0.871 292 K HN 0.094 nan 8.250 nan 0.000 0.535 293 S N -0.036 115.652 115.700 -0.019 0.000 2.564 293 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 293 S C -0.783 173.786 174.600 -0.053 0.000 1.124 293 S CA -0.959 57.252 58.200 0.018 0.000 0.869 293 S CB 1.733 64.991 63.200 0.097 0.000 1.105 293 S HN 0.005 nan 8.310 nan 0.000 0.472 294 M N 2.192 121.808 119.600 0.026 0.000 2.311 294 M HA 0.488 4.968 4.480 -0.000 0.000 0.325 294 M C -0.513 175.848 176.300 0.101 0.000 1.061 294 M CA -0.297 54.993 55.300 -0.016 0.000 0.957 294 M CB 2.125 34.714 32.600 -0.017 0.000 1.646 294 M HN 0.824 nan 8.290 nan 0.000 0.434 295 E N 3.623 123.878 120.200 0.091 0.000 2.156 295 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 295 E C -1.627 175.092 176.600 0.197 0.000 0.965 295 E CA -0.455 56.060 56.400 0.191 0.000 0.789 295 E CB 1.207 31.024 29.700 0.195 0.000 1.098 295 E HN 0.610 nan 8.360 nan 0.000 0.397 296 I N 3.545 124.292 120.570 0.294 0.000 2.465 296 I HA 0.215 4.384 4.170 -0.000 0.000 0.291 296 I C -0.159 176.164 176.117 0.345 0.000 1.014 296 I CA -0.630 60.824 61.300 0.257 0.000 1.093 296 I CB 1.933 40.040 38.000 0.178 0.000 1.267 296 I HN 0.500 nan 8.210 nan 0.000 0.431 297 E N 6.102 126.465 120.200 0.271 0.000 2.200 297 E HA 0.487 4.837 4.350 -0.000 0.000 0.283 297 E C -1.531 175.100 176.600 0.052 0.000 1.015 297 E CA -0.538 55.957 56.400 0.158 0.000 0.819 297 E CB 1.411 31.213 29.700 0.170 0.000 1.081 297 E HN 0.375 nan 8.360 nan 0.000 0.397 298 V N 6.396 126.321 119.914 0.019 0.000 2.448 298 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 298 V C -0.147 175.924 176.094 -0.037 0.000 1.025 298 V CA -0.719 61.585 62.300 0.007 0.000 0.859 298 V CB 1.292 33.144 31.823 0.047 0.000 0.988 298 V HN 0.639 nan 8.190 nan 0.000 0.431 299 L N 5.030 126.233 121.223 -0.033 0.000 2.346 299 L HA 0.728 5.067 4.340 -0.000 0.000 0.276 299 L C -0.817 176.043 176.870 -0.017 0.000 1.006 299 L CA -0.928 53.894 54.840 -0.031 0.000 0.817 299 L CB 2.202 44.242 42.059 -0.031 0.000 1.272 299 L HN 0.349 nan 8.230 nan 0.000 0.421 300 V N 1.153 121.064 119.914 -0.004 0.000 2.409 300 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 300 V C -0.733 175.344 176.094 -0.028 0.000 1.020 300 V CA -0.686 61.612 62.300 -0.004 0.000 0.848 300 V CB 1.672 33.510 31.823 0.026 0.000 0.990 300 V HN 0.625 nan 8.190 nan 0.000 0.430 301 D N 2.985 123.346 120.400 -0.065 0.000 2.299 301 D HA 0.810 5.449 4.640 -0.000 0.000 0.243 301 D C -0.305 175.867 176.300 -0.213 0.000 0.982 301 D CA -0.225 53.690 54.000 -0.142 0.000 0.924 301 D CB 2.514 43.253 40.800 -0.102 0.000 1.238 301 D HN 0.737 nan 8.370 nan 0.000 0.484 302 A N 1.294 123.858 122.820 -0.426 0.000 2.359 302 A HA 0.483 4.803 4.320 -0.000 0.000 0.303 302 A C -1.234 176.165 177.584 -0.309 0.000 1.066 302 A CA -0.819 50.964 52.037 -0.424 0.000 0.730 302 A CB 1.046 19.643 19.000 -0.672 0.000 1.211 302 A HN 0.320 nan 8.150 nan 0.000 0.439 303 D N 3.912 124.244 120.400 -0.112 0.000 2.217 303 D HA 0.506 5.145 4.640 -0.000 0.000 0.243 303 D C -2.500 173.817 176.300 0.029 0.000 1.054 303 D CA -1.029 52.958 54.000 -0.022 0.000 0.838 303 D CB 1.763 42.557 40.800 -0.010 0.000 1.162 303 D HN 0.217 nan 8.370 nan 0.000 0.472 310 Q N 1.030 120.863 119.800 0.054 0.000 2.418 310 Q HA 0.600 4.940 4.340 -0.000 0.000 0.276 310 Q C -0.654 175.397 176.000 0.085 0.000 1.081 310 Q CA -0.905 54.935 55.803 0.062 0.000 0.864 310 Q CB 1.465 30.242 28.738 0.064 0.000 1.384 310 Q HN 0.546 nan 8.270 nan 0.000 0.467 311 K N 1.178 121.633 120.400 0.091 0.000 2.298 311 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 311 K C -0.251 176.458 176.600 0.182 0.000 1.032 311 K CA -0.114 56.235 56.287 0.104 0.000 0.958 311 K CB 0.511 33.056 32.500 0.076 0.000 0.978 311 K HN 0.458 nan 8.250 nan 0.000 0.472 312 R N 3.480 124.053 120.500 0.121 0.000 2.585 312 R HA 0.040 4.380 4.340 -0.000 0.000 0.275 312 R C -0.942 175.447 176.300 0.148 0.000 1.018 312 R CA 0.276 56.426 56.100 0.083 0.000 1.072 312 R CB 0.109 30.418 30.300 0.016 0.000 0.953 312 R HN 0.686 nan 8.270 nan 0.000 0.419 313 Y N 0.637 120.948 120.300 0.018 0.000 2.588 313 Y HA 0.445 4.995 4.550 -0.000 0.000 0.343 313 Y C -1.126 174.785 175.900 0.018 0.000 1.065 313 Y CA -1.830 56.278 58.100 0.013 0.000 1.038 313 Y CB 0.671 39.142 38.460 0.018 0.000 1.297 313 Y HN 0.576 nan 8.280 nan 0.000 0.467 314 R N 1.657 122.227 120.500 0.118 0.000 2.347 314 R HA 0.655 4.995 4.340 -0.000 0.000 0.304 314 R C -0.137 176.278 176.300 0.193 0.000 1.072 314 R CA 0.736 56.864 56.100 0.047 0.000 0.980 314 R CB 0.803 31.079 30.300 -0.040 0.000 0.986 314 R HN 0.965 nan 8.270 nan 0.000 0.448 315 A N 3.338 126.240 122.820 0.138 0.000 2.013 315 A HA 0.606 4.926 4.320 -0.000 0.000 0.204 315 A C 0.180 177.924 177.584 0.266 0.000 1.262 315 A CA 0.734 52.918 52.037 0.245 0.000 0.800 315 A CB 0.126 19.199 19.000 0.122 0.000 0.909 315 A HN 0.798 nan 8.150 nan 0.000 0.472 316 A N -0.964 121.971 122.820 0.192 0.000 2.599 316 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 316 A C -0.590 177.001 177.584 0.013 0.000 1.101 316 A CA 0.202 52.237 52.037 -0.003 0.000 0.674 316 A CB 0.723 19.635 19.000 -0.147 0.000 1.277 316 A HN 1.377 nan 8.150 nan 0.000 0.419 317 S N -0.972 114.639 115.700 -0.147 0.000 2.565 317 S HA 0.985 5.455 4.470 -0.000 0.000 0.269 317 S C -0.634 173.822 174.600 -0.240 0.000 1.153 317 S CA -0.105 58.021 58.200 -0.124 0.000 0.835 317 S CB 1.247 64.436 63.200 -0.017 0.000 1.122 317 S HN 2.649 nan 8.310 nan 0.000 0.462 318 A N 0.522 123.183 122.820 -0.265 0.000 2.597 318 A HA 0.730 5.050 4.320 -0.000 0.000 0.292 318 A C -2.190 175.180 177.584 -0.356 0.000 1.057 318 A CA -0.814 51.049 52.037 -0.289 0.000 0.674 318 A CB 0.665 19.553 19.000 -0.186 0.000 1.278 318 A HN 0.787 nan 8.150 nan 0.000 0.416 319 F N 0.831 120.771 119.950 -0.017 0.000 2.361 319 F HA 0.614 5.141 4.527 -0.000 0.000 0.364 319 F C -0.323 175.472 175.800 -0.008 0.000 1.117 319 F CA -0.386 57.647 58.000 0.056 0.000 1.071 319 F CB 1.098 40.109 39.000 0.018 0.000 1.188 319 F HN 0.426 nan 8.300 nan 0.000 0.464 320 F N 1.238 121.318 119.950 0.217 0.000 2.379 320 F HA 0.495 5.021 4.527 -0.000 0.000 0.332 320 F C 0.613 176.527 175.800 0.189 0.000 1.096 320 F CA -0.314 57.789 58.000 0.171 0.000 1.105 320 F CB 1.473 40.627 39.000 0.257 0.000 1.189 320 F HN 0.217 nan 8.300 nan 0.000 0.515 321 T N 2.743 117.422 114.554 0.209 0.000 2.815 321 T HA 0.395 4.744 4.350 -0.000 0.000 0.289 321 T C -1.164 173.562 174.700 0.044 0.000 1.000 321 T CA -0.517 61.683 62.100 0.167 0.000 0.958 321 T CB 0.295 69.225 68.868 0.103 0.000 0.944 321 T HN 0.241 nan 8.240 nan 0.000 0.442 322 Y N 1.307 121.681 120.300 0.124 0.000 2.534 322 Y HA 0.727 5.276 4.550 -0.000 0.000 0.329 322 Y C 0.049 175.991 175.900 0.069 0.000 1.154 322 Y CA -0.887 57.270 58.100 0.096 0.000 1.192 322 Y CB 1.606 40.114 38.460 0.081 0.000 1.275 322 Y HN 0.312 nan 8.280 nan 0.000 0.491 323 V N 1.274 121.324 119.914 0.226 0.000 2.760 323 V HA 0.354 4.474 4.120 -0.000 0.000 0.309 323 V C -0.714 175.468 176.094 0.147 0.000 1.077 323 V CA -0.888 61.498 62.300 0.143 0.000 0.910 323 V CB 2.188 34.065 31.823 0.091 0.000 1.008 323 V HN 0.760 nan 8.190 nan 0.000 0.424 324 S N 5.693 121.459 115.700 0.110 0.000 2.525 324 S HA 0.739 5.209 4.470 -0.000 0.000 0.278 324 S C -0.861 173.782 174.600 0.071 0.000 1.234 324 S CA -0.393 57.863 58.200 0.093 0.000 1.058 324 S CB 0.388 63.635 63.200 0.079 0.000 0.983 324 S HN 0.540 nan 8.310 nan 0.000 0.495 325 L N 3.837 125.099 121.223 0.065 0.000 2.362 325 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 325 L C 0.587 177.481 176.870 0.039 0.000 1.002 325 L CA -0.820 54.050 54.840 0.050 0.000 0.818 325 L CB 2.362 44.452 42.059 0.052 0.000 1.298 325 L HN 0.861 nan 8.230 nan 0.000 0.420 326 S N 0.734 116.452 115.700 0.031 0.000 2.641 326 S HA 0.097 4.567 4.470 -0.000 0.000 0.261 326 S C 0.636 175.250 174.600 0.024 0.000 1.257 326 S CA -0.301 57.914 58.200 0.025 0.000 0.983 326 S CB 1.218 64.430 63.200 0.020 0.000 0.990 326 S HN 0.645 nan 8.310 nan 0.000 0.572 327 Q N 0.198 120.010 119.800 0.019 0.000 2.124 327 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 327 Q C 1.699 177.710 176.000 0.017 0.000 0.977 327 Q CA 1.765 57.578 55.803 0.018 0.000 0.850 327 Q CB -0.422 28.324 28.738 0.014 0.000 0.901 327 Q HN 0.785 nan 8.270 nan 0.000 0.429 328 E N -1.402 118.808 120.200 0.016 0.000 2.274 328 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 328 E C 0.898 177.508 176.600 0.018 0.000 0.996 328 E CA 0.940 57.349 56.400 0.015 0.000 0.840 328 E CB -0.050 29.659 29.700 0.014 0.000 0.772 328 E HN 0.444 nan 8.360 nan 0.000 0.491 329 G N 0.489 109.302 108.800 0.021 0.000 2.138 329 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.193 329 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.193 329 G C 0.196 175.111 174.900 0.025 0.000 0.998 329 G CA 0.019 45.134 45.100 0.024 0.000 0.668 329 G HN 0.223 nan 8.290 nan 0.000 0.516 330 R N 0.557 121.071 120.500 0.024 0.000 2.500 330 R HA 0.601 4.941 4.340 -0.000 0.000 0.275 330 R C 0.287 176.604 176.300 0.029 0.000 1.051 330 R CA 0.089 56.203 56.100 0.024 0.000 1.088 330 R CB 0.819 31.131 30.300 0.020 0.000 1.063 330 R HN 0.163 nan 8.270 nan 0.000 0.511 331 S N 3.093 118.812 115.700 0.031 0.000 2.505 331 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 331 S C -0.517 174.103 174.600 0.034 0.000 1.274 331 S CA -0.678 57.544 58.200 0.037 0.000 1.053 331 S CB 0.303 63.527 63.200 0.040 0.000 0.919 331 S HN 0.318 nan 8.310 nan 0.000 0.490 332 L N 7.092 128.336 121.223 0.036 0.000 2.360 332 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 332 L C -1.903 174.983 176.870 0.027 0.000 1.057 332 L CA -2.213 52.644 54.840 0.029 0.000 0.803 332 L CB 0.808 42.884 42.059 0.029 0.000 1.207 332 L HN 0.472 nan 8.230 nan 0.000 0.445 333 P HA 0.047 nan 4.420 nan 0.000 0.267 333 P C -0.749 176.560 177.300 0.016 0.000 1.200 333 P CA -0.013 63.095 63.100 0.013 0.000 0.772 333 P CB 0.736 32.440 31.700 0.007 0.000 0.855 334 V N 5.044 124.967 119.914 0.015 0.000 2.513 334 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 334 V C -2.088 174.030 176.094 0.041 0.000 1.035 334 V CA -2.186 60.137 62.300 0.039 0.000 0.889 334 V CB 1.491 33.338 31.823 0.041 0.000 0.988 334 V HN 0.502 nan 8.190 nan 0.000 0.440 335 P HA 0.043 nan 4.420 nan 0.000 0.262 335 P C -0.589 176.790 177.300 0.131 0.000 1.182 335 P CA 0.026 63.122 63.100 -0.006 0.000 0.761 335 P CB 0.232 31.799 31.700 -0.221 0.000 0.795 336 Q N 1.791 121.621 119.800 0.049 0.000 2.352 336 Q HA 0.192 4.532 4.340 -0.000 0.000 0.260 336 Q C -0.158 175.920 176.000 0.130 0.000 0.976 336 Q CA -0.442 55.398 55.803 0.062 0.000 0.881 336 Q CB 0.507 29.248 28.738 0.006 0.000 1.235 336 Q HN 0.365 nan 8.270 nan 0.000 0.419 337 L N 3.080 124.391 121.223 0.146 0.000 2.290 337 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 337 L C -0.668 176.241 176.870 0.065 0.000 1.078 337 L CA -0.411 54.534 54.840 0.174 0.000 0.815 337 L CB 0.991 43.153 42.059 0.171 0.000 1.162 337 L HN 0.380 nan 8.230 nan 0.000 0.435 338 V N 4.512 124.438 119.914 0.020 0.000 2.311 338 V HA 0.632 4.752 4.120 -0.000 0.000 0.275 338 V C -2.409 173.655 176.094 -0.050 0.000 1.022 338 V CA -1.891 60.367 62.300 -0.070 0.000 0.830 338 V CB 0.471 32.255 31.823 -0.066 0.000 1.012 338 V HN 0.709 nan 8.190 nan 0.000 0.452 339 P HA 0.406 nan 4.420 nan 0.000 0.272 339 P C 0.172 177.447 177.300 -0.041 0.000 1.223 339 P CA -0.092 62.982 63.100 -0.042 0.000 0.784 339 P CB 1.295 32.947 31.700 -0.080 0.000 0.923 340 E N -0.893 119.303 120.200 -0.006 0.000 2.564 340 E HA 0.030 4.380 4.350 -0.000 0.000 0.203 340 E C 0.528 177.130 176.600 0.002 0.000 0.867 340 E CA 0.264 56.660 56.400 -0.006 0.000 1.250 340 E CB 0.066 29.768 29.700 0.004 0.000 1.215 340 E HN 0.574 nan 8.360 nan 0.000 0.566 341 T N -0.548 114.016 114.554 0.017 0.000 2.810 341 T HA 0.142 4.492 4.350 -0.000 0.000 0.277 341 T C 1.164 175.878 174.700 0.023 0.000 0.973 341 T CA -0.605 61.507 62.100 0.020 0.000 0.949 341 T CB 1.076 69.960 68.868 0.028 0.000 1.075 341 T HN -0.184 nan 8.240 nan 0.000 0.537 342 E N 0.893 121.108 120.200 0.024 0.000 2.023 342 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 342 E C 1.831 178.456 176.600 0.041 0.000 1.003 342 E CA 1.613 58.029 56.400 0.027 0.000 0.809 342 E CB -0.580 29.134 29.700 0.024 0.000 0.755 342 E HN 0.691 nan 8.360 nan 0.000 0.449 343 D N 0.955 121.383 120.400 0.046 0.000 2.178 343 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 343 D C 1.833 178.183 176.300 0.083 0.000 0.980 343 D CA 0.850 54.886 54.000 0.060 0.000 0.842 343 D CB -0.294 40.539 40.800 0.056 0.000 0.948 343 D HN 0.335 nan 8.370 nan 0.000 0.472 344 E N 0.443 120.691 120.200 0.080 0.000 2.106 344 E HA -0.122 4.227 4.350 -0.000 0.000 0.192 344 E C 1.899 178.582 176.600 0.138 0.000 0.984 344 E CA 0.764 57.229 56.400 0.109 0.000 0.806 344 E CB 0.064 29.814 29.700 0.083 0.000 0.750 344 E HN 0.267 nan 8.360 nan 0.000 0.458 345 K N 0.831 121.283 120.400 0.087 0.000 2.103 345 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 345 K C 2.146 178.830 176.600 0.140 0.000 1.052 345 K CA 0.825 57.163 56.287 0.085 0.000 0.945 345 K CB 0.011 32.526 32.500 0.025 0.000 0.722 345 K HN -0.073 nan 8.250 nan 0.000 0.443 346 K N 1.336 121.799 120.400 0.106 0.000 2.002 346 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 346 K C 2.113 178.779 176.600 0.110 0.000 1.048 346 K CA 1.309 57.652 56.287 0.093 0.000 0.930 346 K CB 0.064 32.604 32.500 0.066 0.000 0.714 346 K HN -0.015 nan 8.250 nan 0.000 0.438 347 R N -0.561 120.015 120.500 0.127 0.000 2.096 347 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 347 R C 2.271 178.652 176.300 0.134 0.000 1.127 347 R CA 1.527 57.699 56.100 0.121 0.000 0.968 347 R CB -0.363 30.024 30.300 0.145 0.000 0.861 347 R HN 0.250 nan 8.270 nan 0.000 0.440 348 F N 1.859 121.854 119.950 0.074 0.000 2.134 348 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 348 F C 2.338 178.181 175.800 0.072 0.000 1.097 348 F CA 1.684 59.765 58.000 0.134 0.000 1.264 348 F CB -0.020 39.061 39.000 0.136 0.000 1.001 348 F HN -0.081 nan 8.300 nan 0.000 0.479 349 E N 0.702 121.061 120.200 0.265 0.000 2.031 349 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 349 E C 2.057 178.613 176.600 -0.074 0.000 0.994 349 E CA 1.996 58.468 56.400 0.120 0.000 0.800 349 E CB -0.332 29.432 29.700 0.108 0.000 0.752 349 E HN 0.538 nan 8.360 nan 0.000 0.447 350 E N -0.726 119.428 120.200 -0.077 0.000 2.130 350 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 350 E C 2.042 178.450 176.600 -0.320 0.000 0.998 350 E CA 0.968 57.275 56.400 -0.155 0.000 0.806 350 E CB -0.356 29.282 29.700 -0.102 0.000 0.738 350 E HN 0.416 nan 8.360 nan 0.000 0.459 351 G N 1.724 110.282 108.800 -0.404 0.000 2.421 351 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.216 351 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.216 351 G C 1.465 175.679 174.900 -1.142 0.000 1.171 351 G CA 0.910 45.606 45.100 -0.674 0.000 0.775 351 G HN 0.138 nan 8.290 nan 0.000 0.543 352 K N 0.402 120.021 120.400 -1.301 0.000 2.074 352 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 352 K C 2.603 178.920 176.600 -0.472 0.000 1.048 352 K CA 1.540 57.173 56.287 -1.090 0.000 0.926 352 K CB -0.669 31.584 32.500 -0.412 0.000 0.713 352 K HN 0.239 nan 8.250 nan 0.000 0.444 353 G N 1.115 109.711 108.800 -0.341 0.000 2.514 353 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 353 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 353 G C 1.462 176.232 174.900 -0.217 0.000 1.198 353 G CA 0.942 45.915 45.100 -0.211 0.000 0.780 353 G HN 0.327 nan 8.290 nan 0.000 0.565 354 R N -1.051 119.280 120.500 -0.282 0.000 2.120 354 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 354 R C 2.323 178.512 176.300 -0.185 0.000 1.123 354 R CA 1.293 57.247 56.100 -0.243 0.000 0.975 354 R CB -0.536 29.563 30.300 -0.335 0.000 0.866 354 R HN 0.533 nan 8.270 nan 0.000 0.446 355 Y N 1.658 121.739 120.300 -0.365 0.000 2.114 355 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 355 Y C 1.921 177.734 175.900 -0.146 0.000 1.143 355 Y CA 1.502 59.455 58.100 -0.245 0.000 1.135 355 Y CB -0.353 37.910 38.460 -0.329 0.000 0.980 355 Y HN -0.079 nan 8.280 nan 0.000 0.499 356 L N -0.091 121.007 121.223 -0.209 0.000 2.017 356 L HA -0.289 4.051 4.340 -0.000 0.000 0.208 356 L C 2.610 179.352 176.870 -0.214 0.000 1.073 356 L CA 1.872 56.577 54.840 -0.226 0.000 0.745 356 L CB -0.765 41.242 42.059 -0.087 0.000 0.894 356 L HN 0.267 nan 8.230 nan 0.000 0.432 357 Q N -0.651 119.051 119.800 -0.164 0.000 2.096 357 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 357 Q C 2.343 178.261 176.000 -0.136 0.000 0.982 357 Q CA 1.732 57.459 55.803 -0.127 0.000 0.850 357 Q CB -0.132 28.543 28.738 -0.105 0.000 0.901 357 Q HN 0.489 nan 8.270 nan 0.000 0.422 358 M N -0.003 119.495 119.600 -0.169 0.000 2.117 358 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 358 M C 1.921 178.118 176.300 -0.172 0.000 1.065 358 M CA 1.182 56.390 55.300 -0.152 0.000 1.114 358 M CB -0.014 32.501 32.600 -0.142 0.000 1.361 358 M HN -0.028 nan 8.290 nan 0.000 0.408 359 K N 0.211 120.450 120.400 -0.268 0.000 2.097 359 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 359 K C 2.014 178.535 176.600 -0.130 0.000 1.049 359 K CA 1.529 57.678 56.287 -0.230 0.000 0.933 359 K CB -0.537 31.763 32.500 -0.333 0.000 0.717 359 K HN 0.339 nan 8.250 nan 0.000 0.442 360 A N 1.648 124.399 122.820 -0.115 0.000 1.877 360 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 360 A C 2.140 179.706 177.584 -0.030 0.000 1.186 360 A CA 1.534 53.537 52.037 -0.057 0.000 0.620 360 A CB -0.343 18.625 19.000 -0.052 0.000 0.822 360 A HN 0.226 nan 8.150 nan 0.000 0.443 361 K N -0.940 119.434 120.400 -0.043 0.000 2.103 361 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 361 K C 1.738 178.323 176.600 -0.025 0.000 1.048 361 K CA 1.478 57.752 56.287 -0.022 0.000 0.930 361 K CB -0.102 32.378 32.500 -0.033 0.000 0.716 361 K HN 0.246 nan 8.250 nan 0.000 0.444 362 R N 1.111 121.585 120.500 -0.045 0.000 2.849 362 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 362 R C 0.802 177.077 176.300 -0.041 0.000 1.403 362 R CA 0.611 56.685 56.100 -0.044 0.000 1.303 362 R CB -0.160 30.109 30.300 -0.052 0.000 1.191 362 R HN 0.261 nan 8.270 nan 0.000 0.533 363 Q N -2.356 117.421 119.800 -0.037 0.000 2.451 363 Q HA 0.236 4.576 4.340 -0.000 0.000 0.216 363 Q C 0.288 176.243 176.000 -0.074 0.000 0.746 363 Q CA 0.264 56.042 55.803 -0.042 0.000 0.940 363 Q CB 1.053 29.774 28.738 -0.027 0.000 1.311 363 Q HN 0.366 nan 8.270 nan 0.000 0.481 364 G N 0.642 109.391 108.800 -0.085 0.000 2.627 364 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 364 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 364 G C -0.890 173.899 174.900 -0.185 0.000 1.331 364 G CA -0.153 44.738 45.100 -0.348 0.000 0.891 364 G HN 0.408 nan 8.290 nan 0.000 0.539 365 H N 0.000 119.059 119.070 -0.019 0.000 2.539 365 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 365 H CA 0.000 56.038 56.048 -0.018 0.000 1.023 365 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 365 H HN 0.000 nan 8.280 nan 0.000 0.496