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 2wtd_1_A DATA FIRST_RESID 210 DATA SEQUENCE SVYPKALRDE YIMSKTLGSX XXXEVKLAFE RKTCKKVAIK IISKXXXXXX DATA SEQUENCE XXXXXXPALN VETEIEILKK LNHPCIIKIK NFFDAEDYYI VLELMEGGEL DATA SEQUENCE FDKVVGNKRL KEATCKLYFY QMLLAVQYLH ENGIIHRDLK PENVLLSSQE DATA SEQUENCE EDCLIKITDF GHSKILXXTS LMRTLCGTPT YLAPEVLVSV GTAGYNRAVD DATA SEQUENCE CWSLGVILFI CLSGYPPFSE HRTQVSLKDQ ITSGKYNFIP EVWAEVSEKA DATA SEQUENCE LDLVKKLLVV DPKARFTTEE ALRHPWLQDE DMKRKFQDLL SEENESTALP DATA SEQUENCE QVL 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 210 S HA 0.000 nan 4.470 nan 0.000 0.327 210 S C 0.000 174.512 174.600 -0.147 0.000 1.055 210 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 210 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 211 V N -1.646 118.176 119.914 -0.154 0.000 3.158 211 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 211 V C -0.913 175.045 176.094 -0.226 0.000 1.181 211 V CA -1.070 61.088 62.300 -0.237 0.000 1.054 211 V CB 0.893 32.641 31.823 -0.126 0.000 1.085 211 V HN 1.000 nan 8.190 nan 0.000 0.446 212 Y N 0.835 121.096 120.300 -0.065 0.000 2.336 212 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 212 Y C -1.927 173.851 175.900 -0.205 0.000 1.211 212 Y CA -1.702 56.300 58.100 -0.164 0.000 1.346 212 Y CB 0.437 38.763 38.460 -0.223 0.000 1.271 212 Y HN 0.476 nan 8.280 nan 0.000 0.538 213 P HA -0.034 nan 4.420 nan 0.000 0.267 213 P C 0.375 177.568 177.300 -0.179 0.000 1.200 213 P CA -0.139 62.865 63.100 -0.160 0.000 0.772 213 P CB 0.796 32.350 31.700 -0.244 0.000 0.855 214 K N 2.257 122.588 120.400 -0.116 0.000 2.097 214 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 214 K C 1.751 178.268 176.600 -0.138 0.000 1.049 214 K CA 1.594 57.823 56.287 -0.096 0.000 0.933 214 K CB -0.467 32.001 32.500 -0.053 0.000 0.717 214 K HN 0.494 nan 8.250 nan 0.000 0.442 215 A N 1.135 123.857 122.820 -0.163 0.000 1.969 215 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 215 A C 1.955 179.280 177.584 -0.433 0.000 1.169 215 A CA 1.062 53.010 52.037 -0.149 0.000 0.635 215 A CB -0.439 18.574 19.000 0.022 0.000 0.810 215 A HN 0.357 nan 8.150 nan 0.000 0.445 216 L N -0.041 120.702 121.223 -0.801 0.000 1.988 216 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 216 L C 2.329 178.978 176.870 -0.368 0.000 1.071 216 L CA 1.985 56.224 54.840 -1.002 0.000 0.744 216 L CB -0.853 40.565 42.059 -1.068 0.000 0.893 216 L HN 0.344 nan 8.230 nan 0.000 0.433 217 R N -0.338 120.001 120.500 -0.269 0.000 2.139 217 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 217 R C 1.959 178.208 176.300 -0.086 0.000 1.145 217 R CA 1.677 57.703 56.100 -0.123 0.000 0.976 217 R CB -0.600 29.659 30.300 -0.067 0.000 0.866 217 R HN 0.563 nan 8.270 nan 0.000 0.449 218 D N 0.070 120.409 120.400 -0.103 0.000 2.219 218 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 218 D C 1.352 177.598 176.300 -0.090 0.000 0.970 218 D CA 1.048 55.006 54.000 -0.071 0.000 0.851 218 D CB 0.304 41.075 40.800 -0.048 0.000 0.943 218 D HN 0.271 nan 8.370 nan 0.000 0.488 219 E N -2.007 118.114 120.200 -0.130 0.000 2.465 219 E HA 0.083 4.433 4.350 -0.000 0.000 0.209 219 E C -0.495 175.769 176.600 -0.561 0.000 0.951 219 E CA 0.016 56.214 56.400 -0.337 0.000 0.997 219 E CB 0.915 30.365 29.700 -0.416 0.000 1.025 219 E HN 0.292 nan 8.360 nan 0.000 0.500 220 Y N -0.177 120.093 120.300 -0.050 0.000 2.524 220 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 220 Y C -0.289 175.581 175.900 -0.050 0.000 1.005 220 Y CA -0.877 57.201 58.100 -0.037 0.000 1.025 220 Y CB 1.569 39.983 38.460 -0.077 0.000 1.275 220 Y HN -0.193 nan 8.280 nan 0.000 0.460 221 I N 4.248 124.933 120.570 0.192 0.000 2.354 221 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 221 I C -0.575 175.628 176.117 0.144 0.000 0.989 221 I CA -0.630 60.760 61.300 0.150 0.000 1.188 221 I CB 0.914 39.025 38.000 0.184 0.000 1.342 221 I HN 0.416 nan 8.210 nan 0.000 0.457 222 M N 4.323 123.939 119.600 0.027 0.000 2.314 222 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 222 M C 0.091 176.439 176.300 0.080 0.000 1.171 222 M CA 0.217 55.483 55.300 -0.057 0.000 1.098 222 M CB 1.387 33.794 32.600 -0.321 0.000 1.559 222 M HN 0.574 nan 8.290 nan 0.000 0.459 223 S N 0.354 116.084 115.700 0.049 0.000 3.331 223 S HA 0.524 4.994 4.470 -0.000 0.000 0.316 223 S C -0.967 173.675 174.600 0.071 0.000 1.104 223 S CA -0.738 57.520 58.200 0.097 0.000 0.977 223 S CB 1.185 64.454 63.200 0.115 0.000 1.370 223 S HN 0.650 nan 8.310 nan 0.000 0.731 224 K N 0.826 121.262 120.400 0.060 0.000 2.230 224 K HA 0.333 4.653 4.320 -0.000 0.000 0.253 224 K C -0.518 176.105 176.600 0.039 0.000 1.008 224 K CA -0.177 56.143 56.287 0.055 0.000 0.910 224 K CB -0.314 32.217 32.500 0.051 0.000 0.994 224 K HN 0.348 nan 8.250 nan 0.000 0.495 225 T N 1.897 116.479 114.554 0.046 0.000 2.919 225 T HA 0.136 4.486 4.350 -0.000 0.000 0.302 225 T C 1.154 175.869 174.700 0.025 0.000 1.031 225 T CA -0.424 61.699 62.100 0.038 0.000 1.127 225 T CB 0.495 69.388 68.868 0.042 0.000 0.952 225 T HN 0.519 nan 8.240 nan 0.000 0.540 226 L N 1.240 122.473 121.223 0.017 0.000 2.445 226 L HA 0.425 4.765 4.340 -0.000 0.000 0.207 226 L C 1.405 178.286 176.870 0.017 0.000 1.053 226 L CA 0.082 54.931 54.840 0.014 0.000 0.841 226 L CB -0.044 42.017 42.059 0.003 0.000 1.074 226 L HN 0.760 nan 8.230 nan 0.000 0.479 227 G N -0.961 107.847 108.800 0.014 0.000 2.827 227 G HA2 0.656 4.615 3.960 -0.000 0.000 0.296 227 G HA3 0.656 4.615 3.960 -0.000 0.000 0.296 227 G C -1.339 173.565 174.900 0.007 0.000 1.362 227 G CA 0.153 45.257 45.100 0.008 0.000 0.809 227 G HN 0.109 nan 8.290 nan 0.000 0.522 234 V N 3.018 122.945 119.914 0.021 0.000 2.531 234 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 234 V C -0.506 175.600 176.094 0.019 0.000 1.034 234 V CA -0.666 61.645 62.300 0.018 0.000 0.865 234 V CB 1.830 33.659 31.823 0.009 0.000 0.995 234 V HN 0.482 nan 8.190 nan 0.000 0.424 235 K N 3.722 124.130 120.400 0.013 0.000 2.259 235 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 235 K C -1.043 175.523 176.600 -0.057 0.000 0.942 235 K CA -0.895 55.391 56.287 -0.001 0.000 0.816 235 K CB 2.617 35.134 32.500 0.027 0.000 1.155 235 K HN 0.428 nan 8.250 nan 0.000 0.428 236 L N 2.029 123.206 121.223 -0.076 0.000 2.397 236 L HA 0.493 4.832 4.340 -0.000 0.000 0.271 236 L C -0.732 176.001 176.870 -0.228 0.000 1.148 236 L CA 0.464 55.204 54.840 -0.165 0.000 0.825 236 L CB 0.900 42.860 42.059 -0.165 0.000 1.117 236 L HN 0.878 nan 8.230 nan 0.000 0.456 237 A N 4.366 126.979 122.820 -0.346 0.000 2.594 237 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 237 A C -1.696 175.652 177.584 -0.395 0.000 1.071 237 A CA -0.538 51.327 52.037 -0.287 0.000 0.685 237 A CB 1.184 20.080 19.000 -0.173 0.000 1.285 237 A HN 0.547 nan 8.150 nan 0.000 0.405 238 F N 0.726 120.733 119.950 0.095 0.000 2.458 238 F HA 0.480 5.007 4.527 0.000 0.000 0.336 238 F C 0.656 176.561 175.800 0.176 0.000 1.114 238 F CA -0.329 57.737 58.000 0.111 0.000 0.987 238 F CB 1.917 40.951 39.000 0.056 0.000 1.130 238 F HN 0.684 nan 8.300 nan 0.000 0.458 239 E N 3.625 124.023 120.200 0.329 0.000 2.257 239 E HA 0.130 4.480 4.350 -0.000 0.000 0.278 239 E C 0.894 177.505 176.600 0.019 0.000 1.049 239 E CA -0.193 56.276 56.400 0.114 0.000 0.876 239 E CB 0.666 30.434 29.700 0.113 0.000 1.035 239 E HN 0.662 nan 8.360 nan 0.000 0.419 240 R N 3.412 123.856 120.500 -0.093 0.000 2.103 240 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 240 R C 2.196 178.466 176.300 -0.050 0.000 1.142 240 R CA 1.828 57.892 56.100 -0.059 0.000 0.960 240 R CB -0.140 30.105 30.300 -0.093 0.000 0.858 240 R HN 0.476 nan 8.270 nan 0.000 0.439 241 K N 0.485 120.840 120.400 -0.075 0.000 2.148 241 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 241 K C 1.369 177.959 176.600 -0.017 0.000 1.050 241 K CA 1.824 58.083 56.287 -0.047 0.000 0.942 241 K CB 0.187 32.652 32.500 -0.057 0.000 0.724 241 K HN 0.314 nan 8.250 nan 0.000 0.446 242 T N -4.022 110.533 114.554 0.002 0.000 2.975 242 T HA 0.104 4.454 4.350 -0.000 0.000 0.261 242 T C 0.904 175.630 174.700 0.044 0.000 0.984 242 T CA 0.232 62.346 62.100 0.024 0.000 0.911 242 T CB -0.395 68.495 68.868 0.036 0.000 1.127 242 T HN 0.304 nan 8.240 nan 0.000 0.514 243 C N 2.106 121.442 119.300 0.059 0.000 4.331 243 C HA -0.105 4.355 4.460 -0.000 0.000 0.293 243 C C 0.404 175.498 174.990 0.173 0.000 1.436 243 C CA 0.211 59.284 59.018 0.092 0.000 1.993 243 C CB -2.346 25.408 27.740 0.023 0.000 1.266 243 C HN 0.524 nan 8.230 nan 0.000 0.795 244 K N 0.974 121.474 120.400 0.167 0.000 2.098 244 K HA 0.468 4.788 4.320 -0.000 0.000 0.261 244 K C 0.271 176.987 176.600 0.195 0.000 0.987 244 K CA -0.127 56.258 56.287 0.163 0.000 0.916 244 K CB 0.800 33.361 32.500 0.103 0.000 1.039 244 K HN 0.458 nan 8.250 nan 0.000 0.455 245 K N 1.172 121.645 120.400 0.121 0.000 2.205 245 K HA 0.311 4.631 4.320 -0.000 0.000 0.279 245 K C 0.132 176.707 176.600 -0.043 0.000 1.027 245 K CA -0.561 55.697 56.287 -0.050 0.000 0.932 245 K CB 1.036 33.475 32.500 -0.102 0.000 1.032 245 K HN 0.426 nan 8.250 nan 0.000 0.466 246 V N -1.797 118.057 119.914 -0.101 0.000 3.160 246 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 246 V C -1.049 174.977 176.094 -0.114 0.000 1.181 246 V CA -1.231 61.034 62.300 -0.057 0.000 1.047 246 V CB 1.783 33.610 31.823 0.007 0.000 1.068 246 V HN 0.786 nan 8.190 nan 0.000 0.441 247 A N 1.957 124.730 122.820 -0.078 0.000 2.330 247 A HA 0.921 5.241 4.320 -0.000 0.000 0.327 247 A C -0.687 176.854 177.584 -0.072 0.000 1.155 247 A CA -0.714 51.278 52.037 -0.075 0.000 0.803 247 A CB 0.868 19.846 19.000 -0.037 0.000 1.208 247 A HN 0.916 nan 8.150 nan 0.000 0.477 248 I N 2.139 122.668 120.570 -0.068 0.000 2.411 248 I HA 0.284 4.453 4.170 -0.000 0.000 0.284 248 I C 0.064 176.201 176.117 0.033 0.000 1.012 248 I CA -0.400 60.885 61.300 -0.026 0.000 1.119 248 I CB 1.759 39.719 38.000 -0.067 0.000 1.261 248 I HN 0.684 nan 8.210 nan 0.000 0.448 249 K N 7.771 128.201 120.400 0.051 0.000 2.285 249 K HA 0.497 4.817 4.320 -0.000 0.000 0.286 249 K C -0.786 175.827 176.600 0.023 0.000 1.072 249 K CA -0.403 55.908 56.287 0.039 0.000 0.913 249 K CB 0.685 33.207 32.500 0.038 0.000 1.067 249 K HN 0.561 nan 8.250 nan 0.000 0.479 250 I N 6.578 127.132 120.570 -0.027 0.000 2.304 250 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 250 I C -0.160 175.890 176.117 -0.112 0.000 1.018 250 I CA -0.506 60.683 61.300 -0.185 0.000 1.260 250 I CB 0.970 38.870 38.000 -0.167 0.000 1.390 250 I HN 0.458 nan 8.210 nan 0.000 0.475 251 I N 6.191 126.709 120.570 -0.087 0.000 2.359 251 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 251 I C 0.532 176.685 176.117 0.061 0.000 1.018 251 I CA -0.373 60.942 61.300 0.026 0.000 1.173 251 I CB 1.357 39.413 38.000 0.094 0.000 1.326 251 I HN 0.622 nan 8.210 nan 0.000 0.462 252 S N 6.006 121.716 115.700 0.016 0.000 2.562 252 S HA 0.307 4.777 4.470 -0.000 0.000 0.281 252 S C 0.071 174.713 174.600 0.070 0.000 1.333 252 S CA -0.577 57.626 58.200 0.005 0.000 1.052 252 S CB 1.003 64.201 63.200 -0.004 0.000 0.884 252 S HN 0.491 nan 8.310 nan 0.000 0.506 267 A N 0.460 123.339 122.820 0.098 0.000 1.985 267 A HA -0.112 4.208 4.320 -0.000 0.000 0.223 267 A C 2.446 179.986 177.584 -0.074 0.000 1.189 267 A CA 3.650 55.721 52.037 0.057 0.000 0.658 267 A CB -1.401 17.679 19.000 0.133 0.000 0.820 267 A HN 0.407 nan 8.150 nan 0.000 0.464 268 L N -1.122 120.070 121.223 -0.050 0.000 2.049 268 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 268 L C 2.266 179.072 176.870 -0.105 0.000 1.074 268 L CA 2.543 57.345 54.840 -0.063 0.000 0.749 268 L CB -2.004 40.037 42.059 -0.030 0.000 0.907 268 L HN 0.518 nan 8.230 nan 0.000 0.439 269 N N 0.375 119.010 118.700 -0.108 0.000 2.091 269 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 269 N C 1.770 177.164 175.510 -0.195 0.000 1.021 269 N CA 1.724 54.691 53.050 -0.138 0.000 0.862 269 N CB -0.604 37.798 38.487 -0.142 0.000 1.018 269 N HN 0.472 nan 8.380 nan 0.000 0.429 270 V N 0.984 120.733 119.914 -0.275 0.000 2.407 270 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 270 V C 2.667 178.543 176.094 -0.362 0.000 1.041 270 V CA 2.111 64.183 62.300 -0.380 0.000 1.040 270 V CB -1.157 30.257 31.823 -0.682 0.000 0.671 270 V HN 0.461 nan 8.190 nan 0.000 0.455 271 E N 1.063 121.092 120.200 -0.285 0.000 2.070 271 E HA -0.361 3.989 4.350 -0.000 0.000 0.197 271 E C 2.316 178.797 176.600 -0.198 0.000 1.004 271 E CA 2.590 58.859 56.400 -0.219 0.000 0.805 271 E CB -1.425 nan 29.700 nan 0.000 0.744 271 E HN 0.834 nan 8.360 nan 0.000 0.451 272 T N -1.765 112.694 114.554 -0.158 0.000 2.812 272 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 272 T C 2.044 176.656 174.700 -0.146 0.000 1.042 272 T CA 1.602 63.626 62.100 -0.127 0.000 1.140 272 T CB -0.134 68.681 68.868 -0.087 0.000 0.870 272 T HN 0.563 nan 8.240 nan 0.000 0.445 273 E N 0.377 120.481 120.200 -0.160 0.000 2.058 273 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 273 E C 2.032 178.511 176.600 -0.202 0.000 0.997 273 E CA 1.309 57.625 56.400 -0.140 0.000 0.801 273 E CB -0.256 29.368 29.700 -0.126 0.000 0.746 273 E HN 0.493 nan 8.360 nan 0.000 0.450 274 I N 1.570 121.968 120.570 -0.287 0.000 2.142 274 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 274 I C 2.810 178.782 176.117 -0.241 0.000 1.078 274 I CA 2.117 63.217 61.300 -0.332 0.000 1.343 274 I CB -1.066 36.587 38.000 -0.578 0.000 1.046 274 I HN 0.308 nan 8.210 nan 0.000 0.405 275 E N 0.569 120.642 120.200 -0.211 0.000 2.130 275 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 275 E C 2.077 178.588 176.600 -0.150 0.000 0.998 275 E CA 2.001 58.308 56.400 -0.155 0.000 0.806 275 E CB -1.074 28.550 29.700 -0.126 0.000 0.738 275 E HN 0.570 nan 8.360 nan 0.000 0.459 276 I N -0.135 120.330 120.570 -0.176 0.000 2.193 276 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 276 I C 2.810 178.770 176.117 -0.262 0.000 1.084 276 I CA 1.013 62.186 61.300 -0.213 0.000 1.365 276 I CB -0.282 37.566 38.000 -0.253 0.000 1.064 276 I HN 0.217 nan 8.210 nan 0.000 0.410 277 L N 0.744 121.791 121.223 -0.293 0.000 2.081 277 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 277 L C 2.584 179.363 176.870 -0.151 0.000 1.080 277 L CA 1.589 56.277 54.840 -0.254 0.000 0.754 277 L CB -0.613 41.329 42.059 -0.194 0.000 0.893 277 L HN 0.261 nan 8.230 nan 0.000 0.433 278 K N 0.265 120.585 120.400 -0.133 0.000 2.097 278 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 278 K C 2.427 178.988 176.600 -0.065 0.000 1.050 278 K CA 1.700 57.934 56.287 -0.089 0.000 0.938 278 K CB -0.160 32.286 32.500 -0.089 0.000 0.718 278 K HN 0.313 nan 8.250 nan 0.000 0.442 279 K N 1.133 121.488 120.400 -0.075 0.000 2.314 279 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 279 K C 0.975 177.571 176.600 -0.006 0.000 1.045 279 K CA 0.503 56.763 56.287 -0.045 0.000 0.988 279 K CB -0.381 32.083 32.500 -0.059 0.000 0.783 279 K HN 0.040 nan 8.250 nan 0.000 0.484 280 L N 1.463 122.677 121.223 -0.014 0.000 2.371 280 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 280 L C -0.389 176.544 176.870 0.106 0.000 1.124 280 L CA -0.770 54.132 54.840 0.103 0.000 0.816 280 L CB 1.273 43.363 42.059 0.052 0.000 1.129 280 L HN 0.307 nan 8.230 nan 0.000 0.448 281 N N 2.159 120.969 118.700 0.183 0.000 2.675 281 N HA 0.255 4.995 4.740 -0.000 0.000 0.254 281 N C -1.429 173.984 175.510 -0.161 0.000 1.224 281 N CA -0.296 52.766 53.050 0.020 0.000 0.777 281 N CB 0.475 38.981 38.487 0.032 0.000 1.256 281 N HN 0.570 nan 8.380 nan 0.000 0.531 282 H N 2.400 121.268 119.070 -0.337 0.000 3.038 282 H HA 0.340 4.896 4.556 -0.000 0.000 0.362 282 H C -2.246 172.952 175.328 -0.216 0.000 1.167 282 H CA -1.292 54.475 56.048 -0.469 0.000 1.197 282 H CB 2.505 31.677 29.762 -0.984 0.000 1.840 282 H HN 0.170 nan 8.280 nan 0.000 0.540 283 P HA -0.061 nan 4.420 nan 0.000 0.218 283 P C 0.683 177.997 177.300 0.023 0.000 1.148 283 P CA 1.131 64.116 63.100 -0.192 0.000 0.822 283 P CB 0.198 31.748 31.700 -0.250 0.000 0.784 284 C N -0.492 118.947 119.300 0.231 0.000 2.492 284 C HA 0.368 4.828 4.460 -0.000 0.000 0.317 284 C C 0.678 175.765 174.990 0.161 0.000 1.347 284 C CA -0.456 58.679 59.018 0.195 0.000 1.759 284 C CB -1.627 26.213 27.740 0.166 0.000 2.127 284 C HN 0.122 nan 8.230 nan 0.000 0.579 285 I N 0.906 121.573 120.570 0.161 0.000 2.478 285 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 285 I C -0.247 175.939 176.117 0.114 0.000 1.042 285 I CA -0.718 60.679 61.300 0.162 0.000 1.067 285 I CB 1.447 39.547 38.000 0.168 0.000 1.233 285 I HN -0.058 nan 8.210 nan 0.000 0.431 286 I N 6.549 127.205 120.570 0.143 0.000 2.845 286 I HA -0.078 4.091 4.170 -0.000 0.000 0.296 286 I C 0.219 176.366 176.117 0.050 0.000 1.216 286 I CA 0.856 62.213 61.300 0.096 0.000 1.438 286 I CB 0.147 38.221 38.000 0.124 0.000 1.342 286 I HN 0.494 nan 8.210 nan 0.000 0.577 287 K N 7.181 127.597 120.400 0.027 0.000 2.123 287 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 287 K C -0.551 176.054 176.600 0.008 0.000 0.960 287 K CA -0.802 55.488 56.287 0.005 0.000 0.872 287 K CB 1.727 34.228 32.500 0.003 0.000 1.079 287 K HN 0.572 nan 8.250 nan 0.000 0.440 288 I N 1.957 122.523 120.570 -0.007 0.000 2.440 288 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 288 I C 0.374 176.503 176.117 0.020 0.000 0.995 288 I CA -0.008 61.294 61.300 0.004 0.000 1.306 288 I CB 0.715 38.702 38.000 -0.022 0.000 1.407 288 I HN 0.623 nan 8.210 nan 0.000 0.501 289 K N 4.245 124.671 120.400 0.044 0.000 2.399 289 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 289 K C -0.101 176.552 176.600 0.087 0.000 1.117 289 K CA -0.092 56.237 56.287 0.069 0.000 0.965 289 K CB 0.426 32.985 32.500 0.097 0.000 0.983 289 K HN 0.577 nan 8.250 nan 0.000 0.531 290 N N -0.595 118.151 118.700 0.077 0.000 3.265 290 N HA 0.202 4.942 4.740 -0.000 0.000 0.235 290 N C -2.115 173.415 175.510 0.034 0.000 1.343 290 N CA -0.555 52.515 53.050 0.033 0.000 0.904 290 N CB 1.350 39.913 38.487 0.128 0.000 1.492 290 N HN -0.059 nan 8.380 nan 0.000 0.504 291 F N 1.439 121.172 119.950 -0.362 0.000 2.591 291 F HA 0.728 5.255 4.527 0.000 0.000 0.309 291 F C -1.687 173.783 175.800 -0.549 0.000 1.098 291 F CA -0.619 57.219 58.000 -0.271 0.000 0.937 291 F CB 1.238 40.169 39.000 -0.115 0.000 1.250 291 F HN 0.358 nan 8.300 nan 0.000 0.447 292 F N 3.933 123.383 119.950 -0.833 0.000 2.612 292 F HA 0.241 4.768 4.527 -0.000 0.000 0.332 292 F C -0.801 174.566 175.800 -0.721 0.000 1.167 292 F CA -0.866 56.779 58.000 -0.592 0.000 0.970 292 F CB 1.381 40.277 39.000 -0.173 0.000 1.234 292 F HN 0.331 nan 8.300 nan 0.000 0.453 293 D N 3.423 123.550 120.400 -0.456 0.000 2.456 293 D HA 0.653 5.293 4.640 -0.000 0.000 0.219 293 D C -0.493 175.763 176.300 -0.073 0.000 1.126 293 D CA 0.229 54.121 54.000 -0.180 0.000 0.890 293 D CB 0.780 41.607 40.800 0.046 0.000 1.025 293 D HN 0.616 nan 8.370 nan 0.000 0.511 294 A N 3.368 126.135 122.820 -0.088 0.000 4.015 294 A HA 0.370 4.690 4.320 -0.000 0.000 0.233 294 A C 1.141 178.675 177.584 -0.084 0.000 0.909 294 A CA -0.377 51.642 52.037 -0.030 0.000 0.683 294 A CB 0.218 19.253 19.000 0.059 0.000 1.540 294 A HN 0.359 nan 8.150 nan 0.000 0.809 295 E N 0.040 120.235 120.200 -0.009 0.000 2.187 295 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 295 E C -0.408 176.141 176.600 -0.085 0.000 1.004 295 E CA 1.669 58.051 56.400 -0.029 0.000 0.813 295 E CB -0.006 29.704 29.700 0.018 0.000 0.736 295 E HN 0.503 nan 8.360 nan 0.000 0.468 296 D N -2.560 117.796 120.400 -0.073 0.000 2.732 296 D HA 0.223 4.863 4.640 -0.000 0.000 0.292 296 D C -0.983 175.122 176.300 -0.325 0.000 1.135 296 D CA -0.579 53.284 54.000 -0.229 0.000 1.071 296 D CB 0.510 41.172 40.800 -0.230 0.000 1.457 296 D HN -0.103 nan 8.370 nan 0.000 0.547 297 Y N -0.111 120.094 120.300 -0.159 0.000 2.323 297 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 297 Y C -0.448 175.288 175.900 -0.272 0.000 1.092 297 Y CA -0.410 57.655 58.100 -0.057 0.000 1.150 297 Y CB 1.015 39.547 38.460 0.119 0.000 1.200 297 Y HN 0.113 nan 8.280 nan 0.000 0.472 298 Y N 3.721 124.152 120.300 0.219 0.000 2.326 298 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 298 Y C -0.612 175.451 175.900 0.272 0.000 0.962 298 Y CA -0.832 57.383 58.100 0.192 0.000 1.167 298 Y CB 1.126 39.677 38.460 0.151 0.000 1.148 298 Y HN 0.384 nan 8.280 nan 0.000 0.463 299 I N 4.480 125.257 120.570 0.345 0.000 2.382 299 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 299 I C -0.837 175.374 176.117 0.156 0.000 1.002 299 I CA -0.968 60.513 61.300 0.302 0.000 1.135 299 I CB 1.375 39.506 38.000 0.219 0.000 1.288 299 I HN 0.234 nan 8.210 nan 0.000 0.448 300 V N 7.710 127.692 119.914 0.113 0.000 2.406 300 V HA 0.439 4.559 4.120 -0.000 0.000 0.272 300 V C 0.134 176.240 176.094 0.021 0.000 1.043 300 V CA -0.259 62.039 62.300 -0.003 0.000 0.915 300 V CB 1.044 32.810 31.823 -0.094 0.000 0.988 300 V HN 0.491 nan 8.190 nan 0.000 0.466 301 L N 3.182 124.407 121.223 0.004 0.000 2.309 301 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 301 L C 0.187 177.065 176.870 0.014 0.000 1.021 301 L CA -0.950 53.902 54.840 0.020 0.000 0.823 301 L CB 1.855 43.931 42.059 0.028 0.000 1.366 301 L HN 0.490 nan 8.230 nan 0.000 0.423 302 E N 1.244 121.457 120.200 0.022 0.000 2.452 302 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 302 E C -0.817 175.789 176.600 0.009 0.000 0.987 302 E CA -0.216 56.195 56.400 0.019 0.000 0.926 302 E CB 0.890 30.603 29.700 0.021 0.000 0.934 302 E HN 0.186 nan 8.360 nan 0.000 0.452 303 L N 4.018 125.240 121.223 -0.001 0.000 2.319 303 L HA 0.156 4.496 4.340 -0.000 0.000 0.280 303 L C -0.681 176.189 176.870 -0.001 0.000 1.099 303 L CA 0.129 54.962 54.840 -0.012 0.000 0.828 303 L CB 0.702 42.741 42.059 -0.033 0.000 1.150 303 L HN 0.483 nan 8.230 nan 0.000 0.442 304 M N 5.034 124.635 119.600 0.001 0.000 2.055 304 M HA 0.253 4.733 4.480 -0.000 0.000 0.346 304 M C 0.843 177.147 176.300 0.006 0.000 1.074 304 M CA 0.069 55.373 55.300 0.005 0.000 1.009 304 M CB 0.837 33.441 32.600 0.007 0.000 1.423 304 M HN 0.649 nan 8.290 nan 0.000 0.410 305 E N 1.422 121.628 120.200 0.009 0.000 2.274 305 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 305 E C 1.723 178.336 176.600 0.021 0.000 0.996 305 E CA 0.926 57.335 56.400 0.014 0.000 0.840 305 E CB 0.200 29.911 29.700 0.018 0.000 0.772 305 E HN 0.944 nan 8.360 nan 0.000 0.491 306 G N 1.458 110.269 108.800 0.019 0.000 2.471 306 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 306 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 306 G C 0.922 175.839 174.900 0.028 0.000 1.125 306 G CA 0.482 45.596 45.100 0.024 0.000 0.775 306 G HN 0.509 nan 8.290 nan 0.000 0.548 307 G N -0.313 108.501 108.800 0.023 0.000 2.584 307 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.229 307 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.229 307 G C -0.311 174.611 174.900 0.037 0.000 1.320 307 G CA -0.125 44.995 45.100 0.034 0.000 0.891 307 G HN 0.537 nan 8.290 nan 0.000 0.573 308 E N -0.400 119.839 120.200 0.065 0.000 2.349 308 E HA 0.423 4.773 4.350 -0.000 0.000 0.265 308 E C 1.328 177.990 176.600 0.103 0.000 1.064 308 E CA -0.550 55.901 56.400 0.085 0.000 0.886 308 E CB 1.523 31.297 29.700 0.124 0.000 1.036 308 E HN 0.463 nan 8.360 nan 0.000 0.413 309 L N 2.778 124.058 121.223 0.095 0.000 2.093 309 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 309 L C 1.792 178.746 176.870 0.140 0.000 1.085 309 L CA 1.446 56.345 54.840 0.098 0.000 0.755 309 L CB -0.535 41.571 42.059 0.080 0.000 0.904 309 L HN 0.716 nan 8.230 nan 0.000 0.435 310 F N 0.871 120.842 119.950 0.034 0.000 2.085 310 F HA -0.352 4.175 4.527 0.000 0.000 0.299 310 F C 1.995 177.817 175.800 0.037 0.000 1.096 310 F CA 2.295 60.317 58.000 0.037 0.000 1.227 310 F CB -0.453 38.566 39.000 0.032 0.000 0.983 310 F HN 0.210 nan 8.300 nan 0.000 0.482 311 D N 0.045 120.569 120.400 0.206 0.000 2.351 311 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 311 D C 1.834 178.123 176.300 -0.019 0.000 0.968 311 D CA 0.768 54.822 54.000 0.089 0.000 0.899 311 D CB -0.190 40.700 40.800 0.150 0.000 0.907 311 D HN 0.267 nan 8.370 nan 0.000 0.514 312 K N -0.127 120.266 120.400 -0.012 0.000 2.393 312 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 312 K C 1.472 178.036 176.600 -0.059 0.000 1.026 312 K CA 0.243 56.529 56.287 -0.002 0.000 1.064 312 K CB 0.934 33.480 32.500 0.076 0.000 0.833 312 K HN 0.232 nan 8.250 nan 0.000 0.521 313 V N -3.575 116.248 119.914 -0.152 0.000 3.411 313 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 313 V C 0.690 176.625 176.094 -0.265 0.000 1.543 313 V CA -0.573 61.627 62.300 -0.167 0.000 1.028 313 V CB 0.281 32.034 31.823 -0.116 0.000 0.840 313 V HN -0.156 nan 8.190 nan 0.000 0.435 314 V N 2.698 122.342 119.914 -0.450 0.000 3.096 314 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 314 V C 1.459 177.424 176.094 -0.216 0.000 1.088 314 V CA 1.350 63.365 62.300 -0.475 0.000 1.129 314 V CB 0.686 32.068 31.823 -0.737 0.000 1.014 314 V HN 1.769 nan 8.190 nan 0.000 0.486 315 G N 5.050 113.765 108.800 -0.141 0.000 2.350 315 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.298 315 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.298 315 G C 0.337 175.191 174.900 -0.078 0.000 1.037 315 G CA 0.606 45.657 45.100 -0.083 0.000 1.074 315 G HN 1.444 nan 8.290 nan 0.000 0.511 316 N N -1.521 117.134 118.700 -0.075 0.000 2.627 316 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 316 N C 0.964 176.432 175.510 -0.070 0.000 1.173 316 N CA 2.004 55.020 53.050 -0.058 0.000 0.741 316 N CB -0.405 38.051 38.487 -0.053 0.000 1.128 316 N HN 0.896 nan 8.380 nan 0.000 0.562 317 K N 0.752 121.103 120.400 -0.081 0.000 2.336 317 K HA 0.114 4.434 4.320 -0.000 0.000 0.262 317 K C 0.868 177.417 176.600 -0.086 0.000 0.992 317 K CA 0.339 56.580 56.287 -0.077 0.000 0.927 317 K CB 0.552 33.006 32.500 -0.076 0.000 0.956 317 K HN 0.370 nan 8.250 nan 0.000 0.495 318 R N 0.611 121.061 120.500 -0.085 0.000 2.604 318 R HA 0.356 4.696 4.340 -0.000 0.000 0.270 318 R C -1.547 174.696 176.300 -0.095 0.000 1.052 318 R CA -1.071 54.965 56.100 -0.106 0.000 0.902 318 R CB 0.414 30.629 30.300 -0.142 0.000 1.233 318 R HN 0.120 nan 8.270 nan 0.000 0.455 319 L N 2.851 124.015 121.223 -0.099 0.000 2.350 319 L HA 0.311 4.650 4.340 -0.000 0.000 0.275 319 L C 0.414 177.219 176.870 -0.108 0.000 1.099 319 L CA -0.302 54.481 54.840 -0.095 0.000 0.808 319 L CB 1.088 43.090 42.059 -0.095 0.000 1.149 319 L HN 0.670 nan 8.230 nan 0.000 0.442 320 K N 1.610 121.952 120.400 -0.097 0.000 2.436 320 K HA 0.007 4.327 4.320 -0.000 0.000 0.275 320 K C 0.775 177.336 176.600 -0.066 0.000 0.999 320 K CA -0.110 56.129 56.287 -0.080 0.000 0.980 320 K CB 0.670 33.131 32.500 -0.065 0.000 0.919 320 K HN 0.688 nan 8.250 nan 0.000 0.484 321 E N 2.612 122.795 120.200 -0.029 0.000 2.147 321 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 321 E C 1.662 178.314 176.600 0.086 0.000 1.005 321 E CA 1.933 58.367 56.400 0.057 0.000 0.810 321 E CB -0.132 29.630 29.700 0.103 0.000 0.736 321 E HN 0.787 nan 8.360 nan 0.000 0.460 322 A N -0.202 122.621 122.820 0.004 0.000 1.930 322 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 322 A C 2.369 179.892 177.584 -0.102 0.000 1.175 322 A CA 1.742 53.754 52.037 -0.041 0.000 0.627 322 A CB -0.675 18.296 19.000 -0.048 0.000 0.815 322 A HN 0.344 nan 8.150 nan 0.000 0.443 323 T N -0.889 113.568 114.554 -0.161 0.000 2.904 323 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 323 T C 1.880 176.325 174.700 -0.424 0.000 1.059 323 T CA 1.399 63.277 62.100 -0.370 0.000 1.137 323 T CB -0.586 68.018 68.868 -0.440 0.000 0.879 323 T HN 0.580 nan 8.240 nan 0.000 0.467 324 C N 1.272 120.483 119.300 -0.148 0.000 2.432 324 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 324 C C 2.733 177.857 174.990 0.223 0.000 1.249 324 C CA 0.546 59.602 59.018 0.063 0.000 1.725 324 C CB -0.738 27.096 27.740 0.158 0.000 2.028 324 C HN 0.573 nan 8.230 nan 0.000 0.477 325 K N 0.345 120.809 120.400 0.108 0.000 2.009 325 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 325 K C 1.985 178.574 176.600 -0.019 0.000 1.049 325 K CA 1.440 57.602 56.287 -0.210 0.000 0.929 325 K CB -0.439 31.701 32.500 -0.599 0.000 0.714 325 K HN 0.296 nan 8.250 nan 0.000 0.440 326 L N 0.724 121.935 121.223 -0.020 0.000 2.013 326 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 326 L C 2.160 179.217 176.870 0.311 0.000 1.073 326 L CA 1.835 56.736 54.840 0.103 0.000 0.753 326 L CB -0.782 41.328 42.059 0.085 0.000 0.890 326 L HN 0.270 nan 8.230 nan 0.000 0.432 327 Y N -1.556 118.818 120.300 0.122 0.000 2.163 327 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 327 Y C 2.509 178.500 175.900 0.151 0.000 1.136 327 Y CA 1.116 59.292 58.100 0.126 0.000 1.147 327 Y CB -1.305 37.239 38.460 0.140 0.000 0.987 327 Y HN 0.245 nan 8.280 nan 0.000 0.509 328 F N -0.570 119.531 119.950 0.251 0.000 2.186 328 F HA -0.228 4.299 4.527 0.001 0.000 0.299 328 F C 2.488 178.364 175.800 0.125 0.000 1.090 328 F CA 0.914 59.030 58.000 0.193 0.000 1.307 328 F CB -0.890 38.286 39.000 0.294 0.000 1.019 328 F HN 0.071 nan 8.300 nan 0.000 0.489 329 Y N 1.220 121.507 120.300 -0.022 0.000 2.165 329 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 329 Y C 2.400 178.115 175.900 -0.309 0.000 1.155 329 Y CA 2.287 60.270 58.100 -0.195 0.000 1.164 329 Y CB -0.771 37.562 38.460 -0.212 0.000 0.978 329 Y HN 0.218 nan 8.280 nan 0.000 0.513 330 Q N -0.636 118.966 119.800 -0.329 0.000 2.046 330 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 330 Q C 2.383 178.191 176.000 -0.319 0.000 0.975 330 Q CA 1.907 57.456 55.803 -0.422 0.000 0.836 330 Q CB -0.218 28.402 28.738 -0.197 0.000 0.896 330 Q HN 0.536 nan 8.270 nan 0.000 0.428 331 M N 0.311 119.756 119.600 -0.257 0.000 2.106 331 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 331 M C 2.153 178.212 176.300 -0.402 0.000 1.068 331 M CA 1.525 56.653 55.300 -0.288 0.000 1.100 331 M CB -0.398 32.050 32.600 -0.252 0.000 1.351 331 M HN 0.243 nan 8.290 nan 0.000 0.404 332 L N -0.107 120.793 121.223 -0.539 0.000 2.046 332 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 332 L C 2.370 179.019 176.870 -0.369 0.000 1.077 332 L CA 1.160 55.719 54.840 -0.468 0.000 0.747 332 L CB -0.547 41.254 42.059 -0.429 0.000 0.896 332 L HN 0.332 nan 8.230 nan 0.000 0.432 333 L N -0.682 120.281 121.223 -0.433 0.000 2.046 333 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 333 L C 2.868 179.521 176.870 -0.363 0.000 1.077 333 L CA 1.214 55.846 54.840 -0.348 0.000 0.747 333 L CB -0.805 41.040 42.059 -0.357 0.000 0.896 333 L HN 0.245 nan 8.230 nan 0.000 0.432 334 A N -0.221 122.380 122.820 -0.364 0.000 1.845 334 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 334 A C 2.320 179.761 177.584 -0.238 0.000 1.195 334 A CA 2.013 53.830 52.037 -0.366 0.000 0.616 334 A CB -0.967 17.924 19.000 -0.182 0.000 0.832 334 A HN 0.174 nan 8.150 nan 0.000 0.443 335 V N 0.391 120.146 119.914 -0.265 0.000 2.515 335 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 335 V C 2.735 178.549 176.094 -0.466 0.000 1.058 335 V CA 2.262 64.353 62.300 -0.349 0.000 1.064 335 V CB -0.836 30.768 31.823 -0.365 0.000 0.675 335 V HN 0.830 nan 8.190 nan 0.000 0.461 336 Q N -0.328 119.288 119.800 -0.308 0.000 2.061 336 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 336 Q C 2.255 178.181 176.000 -0.124 0.000 0.984 336 Q CA 2.476 58.161 55.803 -0.197 0.000 0.846 336 Q CB -0.470 28.192 28.738 -0.125 0.000 0.902 336 Q HN 0.715 nan 8.270 nan 0.000 0.421 337 Y N 0.920 121.063 120.300 -0.262 0.000 2.128 337 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 337 Y C 1.805 177.634 175.900 -0.118 0.000 1.154 337 Y CA 1.860 59.833 58.100 -0.212 0.000 1.149 337 Y CB -0.305 37.897 38.460 -0.429 0.000 0.976 337 Y HN 0.145 nan 8.280 nan 0.000 0.505 338 L N -0.687 120.442 121.223 -0.157 0.000 2.013 338 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 338 L C 2.480 179.336 176.870 -0.023 0.000 1.073 338 L CA 2.147 56.926 54.840 -0.101 0.000 0.753 338 L CB -0.926 41.171 42.059 0.064 0.000 0.890 338 L HN 0.421 nan 8.230 nan 0.000 0.432 339 H N -0.704 118.308 119.070 -0.097 0.000 2.357 339 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 339 H C 2.195 177.450 175.328 -0.123 0.000 1.082 339 H CA 0.922 56.917 56.048 -0.088 0.000 1.342 339 H CB 0.156 29.881 29.762 -0.062 0.000 1.389 339 H HN 0.378 nan 8.280 nan 0.000 0.511 340 E N 0.591 120.777 120.200 -0.024 0.000 2.171 340 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 340 E C 1.064 177.583 176.600 -0.136 0.000 0.997 340 E CA 0.717 57.069 56.400 -0.081 0.000 0.810 340 E CB 0.095 29.741 29.700 -0.089 0.000 0.738 340 E HN 0.429 nan 8.360 nan 0.000 0.467 341 N N -0.313 118.254 118.700 -0.223 0.000 2.295 341 N HA 0.035 4.775 4.740 -0.000 0.000 0.221 341 N C 0.266 175.698 175.510 -0.129 0.000 1.129 341 N CA 0.634 53.551 53.050 -0.222 0.000 0.836 341 N CB 1.260 39.514 38.487 -0.387 0.000 1.040 341 N HN 0.182 nan 8.380 nan 0.000 0.494 342 G N 1.471 110.222 108.800 -0.082 0.000 2.249 342 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 342 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 342 G C -0.092 174.789 174.900 -0.032 0.000 1.036 342 G CA 0.165 45.231 45.100 -0.058 0.000 0.824 342 G HN 0.361 nan 8.290 nan 0.000 0.504 343 I N -0.142 120.434 120.570 0.009 0.000 2.465 343 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 343 I C 0.244 176.460 176.117 0.165 0.000 1.014 343 I CA -1.152 60.185 61.300 0.062 0.000 1.093 343 I CB 1.891 39.929 38.000 0.064 0.000 1.267 343 I HN -0.038 nan 8.210 nan 0.000 0.431 344 I N 5.043 125.691 120.570 0.130 0.000 2.362 344 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 344 I C 1.189 177.416 176.117 0.184 0.000 0.994 344 I CA -0.513 60.890 61.300 0.171 0.000 1.158 344 I CB 1.367 39.401 38.000 0.057 0.000 1.315 344 I HN 0.701 nan 8.210 nan 0.000 0.451 345 H N 7.113 126.266 119.070 0.139 0.000 2.270 345 H HA -0.043 4.513 4.556 0.000 0.000 0.299 345 H C 1.127 176.472 175.328 0.028 0.000 1.077 345 H CA 2.218 58.284 56.048 0.029 0.000 1.294 345 H CB 0.422 30.133 29.762 -0.085 0.000 1.371 345 H HN 0.647 nan 8.280 nan 0.000 0.491 346 R N -1.047 119.598 120.500 0.242 0.000 3.603 346 R HA -0.174 4.166 4.340 -0.000 0.000 0.479 346 R C -0.335 176.073 176.300 0.180 0.000 0.745 346 R CA 1.283 57.475 56.100 0.154 0.000 1.476 346 R CB -1.455 28.887 30.300 0.070 0.000 2.147 346 R HN 0.343 nan 8.270 nan 0.000 0.447 347 D N 0.632 121.254 120.400 0.371 0.000 2.945 347 D HA 0.267 4.907 4.640 -0.000 0.000 0.366 347 D C -0.663 175.798 176.300 0.269 0.000 1.352 347 D CA -0.164 54.010 54.000 0.290 0.000 0.810 347 D CB 0.356 41.335 40.800 0.297 0.000 1.170 347 D HN 0.107 nan 8.370 nan 0.000 0.461 348 L N 1.375 122.667 121.223 0.115 0.000 2.361 348 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 348 L C 0.420 177.301 176.870 0.018 0.000 1.113 348 L CA 0.286 55.068 54.840 -0.098 0.000 0.849 348 L CB 0.540 42.522 42.059 -0.128 0.000 1.155 348 L HN -0.073 nan 8.230 nan 0.000 0.452 349 K N 3.237 123.644 120.400 0.012 0.000 2.548 349 K HA 0.338 4.658 4.320 -0.000 0.000 0.282 349 K C -2.185 174.461 176.600 0.077 0.000 1.006 349 K CA -1.533 54.796 56.287 0.070 0.000 0.892 349 K CB 1.490 34.041 32.500 0.084 0.000 1.499 349 K HN -0.032 nan 8.250 nan 0.000 0.433 350 P HA -0.242 nan 4.420 nan 0.000 0.217 350 P C 0.555 177.955 177.300 0.168 0.000 1.148 350 P CA 1.344 64.545 63.100 0.169 0.000 0.828 350 P CB 0.212 32.063 31.700 0.251 0.000 0.783 351 E N -1.546 118.739 120.200 0.142 0.000 2.427 351 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 351 E C 0.688 177.305 176.600 0.029 0.000 1.028 351 E CA 0.714 57.151 56.400 0.062 0.000 0.864 351 E CB -0.796 28.852 29.700 -0.086 0.000 0.813 351 E HN 0.297 nan 8.360 nan 0.000 0.514 352 N N 0.757 119.469 118.700 0.020 0.000 2.230 352 N HA 0.098 4.838 4.740 -0.000 0.000 0.202 352 N C -0.572 174.918 175.510 -0.035 0.000 1.119 352 N CA 0.054 53.100 53.050 -0.008 0.000 0.851 352 N CB 1.291 39.767 38.487 -0.019 0.000 0.990 352 N HN -0.046 nan 8.380 nan 0.000 0.497 353 V N 2.109 122.015 119.914 -0.014 0.000 2.370 353 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 353 V C 0.015 176.098 176.094 -0.019 0.000 1.023 353 V CA -0.665 61.618 62.300 -0.029 0.000 0.857 353 V CB 1.725 33.533 31.823 -0.024 0.000 0.985 353 V HN -0.022 nan 8.190 nan 0.000 0.443 354 L N 5.622 126.826 121.223 -0.031 0.000 2.346 354 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 354 L C -0.584 176.245 176.870 -0.067 0.000 1.007 354 L CA -0.660 54.164 54.840 -0.026 0.000 0.818 354 L CB 1.888 43.947 42.059 -0.000 0.000 1.284 354 L HN 0.397 nan 8.230 nan 0.000 0.424 355 L N 1.085 122.269 121.223 -0.066 0.000 2.325 355 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 355 L C 1.251 178.104 176.870 -0.030 0.000 1.054 355 L CA -0.344 54.443 54.840 -0.088 0.000 0.804 355 L CB 1.774 43.785 42.059 -0.081 0.000 1.200 355 L HN 0.818 nan 8.230 nan 0.000 0.436 356 S N -0.016 115.672 115.700 -0.019 0.000 2.461 356 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 356 S C 0.677 175.287 174.600 0.016 0.000 1.005 356 S CA 0.374 58.577 58.200 0.005 0.000 0.942 356 S CB -0.033 63.175 63.200 0.013 0.000 0.776 356 S HN 0.792 nan 8.310 nan 0.000 0.514 357 S N -0.488 115.227 115.700 0.024 0.000 2.688 357 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 357 S C -0.149 174.478 174.600 0.045 0.000 1.175 357 S CA -0.896 57.324 58.200 0.034 0.000 0.818 357 S CB 0.859 64.082 63.200 0.038 0.000 1.157 357 S HN 0.137 nan 8.310 nan 0.000 0.482 358 Q N 0.028 119.855 119.800 0.046 0.000 2.425 358 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 358 Q C -0.342 175.695 176.000 0.061 0.000 0.933 358 Q CA 0.269 56.103 55.803 0.051 0.000 0.939 358 Q CB -0.002 28.761 28.738 0.042 0.000 1.044 358 Q HN 0.571 nan 8.270 nan 0.000 0.513 359 E N 1.744 121.982 120.200 0.063 0.000 2.413 359 E HA -0.101 4.249 4.350 -0.000 0.000 0.263 359 E C 0.745 177.410 176.600 0.108 0.000 1.015 359 E CA 0.311 56.753 56.400 0.071 0.000 0.916 359 E CB 0.554 30.293 29.700 0.065 0.000 0.947 359 E HN 0.407 nan 8.360 nan 0.000 0.440 360 E N 1.110 121.374 120.200 0.105 0.000 2.427 360 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 360 E C -0.524 176.188 176.600 0.188 0.000 1.028 360 E CA 0.314 56.806 56.400 0.152 0.000 0.864 360 E CB 0.248 29.989 29.700 0.069 0.000 0.813 360 E HN 0.154 nan 8.360 nan 0.000 0.514 361 D N 1.901 122.386 120.400 0.142 0.000 2.412 361 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 361 D C -0.427 175.977 176.300 0.173 0.000 1.093 361 D CA -0.246 53.852 54.000 0.163 0.000 0.850 361 D CB 1.013 41.870 40.800 0.095 0.000 1.046 361 D HN 0.313 nan 8.370 nan 0.000 0.507 362 C N 0.634 120.077 119.300 0.238 0.000 3.336 362 C HA 0.608 5.068 4.460 -0.000 0.000 0.339 362 C C -0.600 174.478 174.990 0.146 0.000 1.468 362 C CA -1.134 57.972 59.018 0.147 0.000 1.287 362 C CB 0.491 28.287 27.740 0.093 0.000 1.682 362 C HN 0.405 nan 8.230 nan 0.000 0.451 363 L N 1.962 123.241 121.223 0.093 0.000 2.371 363 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 363 L C 0.052 176.923 176.870 0.002 0.000 1.124 363 L CA -0.175 54.726 54.840 0.102 0.000 0.816 363 L CB 1.113 43.225 42.059 0.087 0.000 1.129 363 L HN 0.792 nan 8.230 nan 0.000 0.448 364 I N 0.148 120.704 120.570 -0.023 0.000 2.648 364 I HA 0.570 4.740 4.170 -0.000 0.000 0.304 364 I C -0.706 175.398 176.117 -0.021 0.000 1.009 364 I CA -0.538 60.703 61.300 -0.098 0.000 1.114 364 I CB 1.636 39.502 38.000 -0.223 0.000 1.293 364 I HN 0.430 nan 8.210 nan 0.000 0.449 365 K N 4.778 125.168 120.400 -0.017 0.000 2.422 365 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 365 K C -1.320 175.294 176.600 0.024 0.000 0.933 365 K CA -0.881 55.422 56.287 0.028 0.000 0.798 365 K CB 2.204 34.733 32.500 0.048 0.000 1.238 365 K HN 0.448 nan 8.250 nan 0.000 0.428 366 I N 1.746 122.348 120.570 0.053 0.000 2.474 366 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 366 I C 0.715 176.916 176.117 0.140 0.000 1.048 366 I CA 0.268 61.582 61.300 0.023 0.000 1.383 366 I CB 1.181 39.180 38.000 -0.002 0.000 1.412 366 I HN 0.623 nan 8.210 nan 0.000 0.531 367 T N 3.419 118.004 114.554 0.050 0.000 2.864 367 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 367 T C -1.119 173.608 174.700 0.046 0.000 1.082 367 T CA -0.271 61.912 62.100 0.140 0.000 1.009 367 T CB 0.985 69.910 68.868 0.096 0.000 1.234 367 T HN 0.725 nan 8.240 nan 0.000 0.526 368 D N 0.761 121.228 120.400 0.111 0.000 3.515 368 D HA -0.146 4.494 4.640 -0.000 0.000 0.247 368 D C -0.572 175.595 176.300 -0.222 0.000 1.084 368 D CA 0.405 54.410 54.000 0.009 0.000 1.030 368 D CB -1.364 39.438 40.800 0.002 0.000 0.946 368 D HN 0.413 nan 8.370 nan 0.000 0.420 369 F N 0.476 120.344 119.950 -0.137 0.000 2.660 369 F HA 0.380 4.907 4.527 0.000 0.000 0.297 369 F C 2.238 177.874 175.800 -0.273 0.000 1.132 369 F CA 0.176 58.019 58.000 -0.262 0.000 1.372 369 F CB 0.451 39.360 39.000 -0.151 0.000 1.003 369 F HN 0.354 nan 8.300 nan 0.000 0.524 370 G N -0.284 108.386 108.800 -0.216 0.000 2.440 370 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 370 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 370 G C 1.395 176.091 174.900 -0.341 0.000 1.154 370 G CA 0.779 45.680 45.100 -0.332 0.000 0.767 370 G HN 0.387 nan 8.290 nan 0.000 0.552 371 H N 0.452 119.443 119.070 -0.132 0.000 2.539 371 H HA 0.255 4.811 4.556 0.000 0.000 0.269 371 H C 0.962 176.223 175.328 -0.112 0.000 0.980 371 H CA 0.027 56.009 56.048 -0.110 0.000 1.152 371 H CB -0.027 29.677 29.762 -0.096 0.000 1.407 371 H HN 0.179 nan 8.280 nan 0.000 0.564 372 S N 1.161 116.828 115.700 -0.055 0.000 2.573 372 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 372 S C 0.935 175.545 174.600 0.018 0.000 1.346 372 S CA -0.087 58.107 58.200 -0.011 0.000 1.034 372 S CB 0.909 64.157 63.200 0.080 0.000 0.879 372 S HN 0.629 nan 8.310 nan 0.000 0.528 373 K N 1.398 121.814 120.400 0.027 0.000 2.221 373 K HA 0.775 5.095 4.320 -0.000 0.000 0.243 373 K C -0.700 175.906 176.600 0.009 0.000 0.968 373 K CA -0.720 55.574 56.287 0.012 0.000 0.846 373 K CB 0.744 33.248 32.500 0.006 0.000 1.141 373 K HN 0.671 nan 8.250 nan 0.000 0.434 374 I N 2.675 123.240 120.570 -0.008 0.000 2.406 374 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 374 I C 0.061 176.163 176.117 -0.025 0.000 0.999 374 I CA -0.875 60.414 61.300 -0.018 0.000 1.124 374 I CB 1.611 39.595 38.000 -0.028 0.000 1.289 374 I HN 0.587 nan 8.210 nan 0.000 0.441 379 S N 2.111 117.807 115.700 -0.006 0.000 2.338 379 S HA 0.074 4.544 4.470 -0.000 0.000 0.218 379 S C 1.805 176.405 174.600 -0.001 0.000 1.032 379 S CA 1.232 59.430 58.200 -0.004 0.000 0.999 379 S CB -0.481 62.716 63.200 -0.004 0.000 0.905 379 S HN 0.315 nan 8.310 nan 0.000 0.439 380 L N 2.075 123.298 121.223 0.000 0.000 2.013 380 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 380 L C 2.244 179.116 176.870 0.004 0.000 1.073 380 L CA 1.799 56.641 54.840 0.003 0.000 0.753 380 L CB -0.709 41.352 42.059 0.004 0.000 0.890 380 L HN 0.299 nan 8.230 nan 0.000 0.432 381 M N -1.171 118.430 119.600 0.002 0.000 2.106 381 M HA -0.251 4.229 4.480 -0.000 0.000 0.259 381 M C 2.395 178.696 176.300 0.002 0.000 1.068 381 M CA 1.864 57.165 55.300 0.001 0.000 1.100 381 M CB -0.538 32.061 32.600 -0.002 0.000 1.351 381 M HN 0.225 nan 8.290 nan 0.000 0.404 382 R N -0.350 120.151 120.500 0.001 0.000 2.066 382 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 382 R C 2.225 178.528 176.300 0.006 0.000 1.131 382 R CA 1.817 57.918 56.100 0.002 0.000 0.955 382 R CB -0.834 29.466 30.300 0.000 0.000 0.851 382 R HN 0.359 nan 8.270 nan 0.000 0.432 383 T N 1.867 116.425 114.554 0.007 0.000 2.849 383 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 383 T C 1.676 176.384 174.700 0.014 0.000 1.066 383 T CA 0.841 62.949 62.100 0.012 0.000 1.130 383 T CB -0.068 68.807 68.868 0.012 0.000 0.864 383 T HN 0.160 nan 8.240 nan 0.000 0.481 384 L N 0.305 121.534 121.223 0.010 0.000 2.549 384 L HA -0.014 4.326 4.340 -0.000 0.000 0.229 384 L C 1.815 178.691 176.870 0.010 0.000 1.158 384 L CA 0.479 55.325 54.840 0.009 0.000 0.842 384 L CB -0.406 41.658 42.059 0.008 0.000 0.952 384 L HN 0.423 nan 8.230 nan 0.000 0.452 385 C N -0.668 118.638 119.300 0.010 0.000 2.673 385 C HA 0.247 4.707 4.460 -0.000 0.000 0.264 385 C C 1.515 176.513 174.990 0.013 0.000 1.304 385 C CA -0.367 58.657 59.018 0.010 0.000 1.727 385 C CB -0.644 27.100 27.740 0.007 0.000 1.932 385 C HN 0.492 nan 8.230 nan 0.000 0.563 386 G N -0.215 108.596 108.800 0.019 0.000 2.491 386 G HA2 0.546 4.506 3.960 -0.000 0.000 0.327 386 G HA3 0.546 4.506 3.960 -0.000 0.000 0.327 386 G C -0.136 174.780 174.900 0.026 0.000 1.189 386 G CA 0.240 45.356 45.100 0.026 0.000 0.956 386 G HN 0.359 nan 8.290 nan 0.000 0.491 387 T N 0.874 115.445 114.554 0.029 0.000 2.902 387 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 387 T C -0.730 173.986 174.700 0.027 0.000 1.012 387 T CA -0.707 61.404 62.100 0.019 0.000 1.151 387 T CB 0.131 nan 68.868 nan 0.000 0.946 387 T HN 0.227 nan 8.240 nan 0.000 0.542 388 P HA -0.086 nan 4.420 nan 0.000 0.202 388 P C 1.561 178.856 177.300 -0.008 0.000 1.189 388 P CA 2.271 65.377 63.100 0.010 0.000 0.921 388 P CB -0.064 31.631 31.700 -0.009 0.000 0.756 389 T N -3.353 111.150 114.554 -0.086 0.000 12.053 389 T HA -0.350 4.000 4.350 -0.000 0.000 0.419 389 T C 1.218 175.692 174.700 -0.377 0.000 1.444 389 T CA 2.211 64.163 62.100 -0.246 0.000 2.397 389 T CB -2.201 66.484 68.868 -0.305 0.000 2.865 389 T HN 0.131 nan 8.240 nan 0.000 0.878 390 Y N 0.694 120.992 120.300 -0.003 0.000 2.458 390 Y HA 0.613 5.163 4.550 -0.000 0.000 0.256 390 Y C 0.822 176.719 175.900 -0.004 0.000 1.159 390 Y CA -0.478 57.620 58.100 -0.004 0.000 1.261 390 Y CB 0.449 38.907 38.460 -0.003 0.000 1.119 390 Y HN 0.364 nan 8.280 nan 0.000 0.524 391 L N 1.771 123.050 121.223 0.093 0.000 2.385 391 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 391 L C 0.575 177.465 176.870 0.032 0.000 1.106 391 L CA -0.890 53.986 54.840 0.060 0.000 0.856 391 L CB -0.404 41.680 42.059 0.041 0.000 1.186 391 L HN 0.154 nan 8.230 nan 0.000 0.453 392 A N 7.306 130.146 122.820 0.034 0.000 2.561 392 A HA 0.247 4.567 4.320 -0.000 0.000 0.234 392 A C -1.400 176.189 177.584 0.008 0.000 1.055 392 A CA -0.494 51.554 52.037 0.019 0.000 0.756 392 A CB -0.525 18.486 19.000 0.018 0.000 0.986 392 A HN 0.799 nan 8.150 nan 0.000 0.505 393 P HA -0.237 nan 4.420 nan 0.000 0.215 393 P C 1.365 178.662 177.300 -0.004 0.000 1.157 393 P CA 1.759 64.857 63.100 -0.003 0.000 0.874 393 P CB -0.021 31.676 31.700 -0.005 0.000 0.790 394 E N -0.113 120.085 120.200 -0.003 0.000 2.209 394 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 394 E C 1.831 178.428 176.600 -0.005 0.000 0.993 394 E CA 1.295 57.691 56.400 -0.006 0.000 0.819 394 E CB -1.409 28.287 29.700 -0.006 0.000 0.745 394 E HN 0.126 nan 8.360 nan 0.000 0.477 395 V N 1.756 121.670 119.914 -0.000 0.000 2.323 395 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 395 V C 2.683 178.777 176.094 0.000 0.000 1.041 395 V CA 1.357 63.658 62.300 0.001 0.000 1.025 395 V CB -0.562 31.264 31.823 0.006 0.000 0.656 395 V HN 0.156 nan 8.190 nan 0.000 0.451 396 L N -0.101 121.122 121.223 0.000 0.000 2.127 396 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 396 L C 2.349 179.217 176.870 -0.005 0.000 1.089 396 L CA 0.981 55.820 54.840 -0.001 0.000 0.757 396 L CB -0.592 41.465 42.059 -0.003 0.000 0.899 396 L HN 0.214 nan 8.230 nan 0.000 0.434 397 V N -0.675 119.235 119.914 -0.007 0.000 2.809 397 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 397 V C 2.468 178.555 176.094 -0.012 0.000 1.080 397 V CA 1.647 63.940 62.300 -0.011 0.000 1.102 397 V CB -0.296 31.519 31.823 -0.014 0.000 0.705 397 V HN 0.614 nan 8.190 nan 0.000 0.475 398 S N -0.505 115.190 115.700 -0.009 0.000 2.522 398 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 398 S C 1.806 176.405 174.600 -0.001 0.000 0.986 398 S CA 0.901 59.097 58.200 -0.007 0.000 0.929 398 S CB -0.100 63.097 63.200 -0.005 0.000 0.769 398 S HN 0.334 nan 8.310 nan 0.000 0.529 399 V N 2.390 122.304 119.914 0.001 0.000 2.407 399 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 399 V C 2.917 179.016 176.094 0.008 0.000 1.055 399 V CA 1.703 64.008 62.300 0.008 0.000 1.049 399 V CB -1.798 30.029 31.823 0.007 0.000 0.662 399 V HN 0.629 nan 8.190 nan 0.000 0.455 400 G N 0.723 109.518 108.800 -0.008 0.000 2.513 400 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 400 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 400 G C 1.688 176.563 174.900 -0.041 0.000 1.160 400 G CA 2.087 47.171 45.100 -0.026 0.000 0.767 400 G HN 0.612 nan 8.290 nan 0.000 0.571 401 T N -1.995 112.539 114.554 -0.033 0.000 3.014 401 T HA 0.584 4.934 4.350 -0.000 0.000 0.250 401 T C 1.358 176.104 174.700 0.077 0.000 1.060 401 T CA 0.659 62.734 62.100 -0.041 0.000 1.040 401 T CB 0.005 68.842 68.868 -0.052 0.000 0.971 401 T HN 0.584 nan 8.240 nan 0.000 0.497 402 A N 0.985 123.844 122.820 0.066 0.000 2.603 402 A HA 0.430 4.750 4.320 -0.000 0.000 0.235 402 A C 1.716 179.388 177.584 0.147 0.000 1.035 402 A CA 0.635 52.720 52.037 0.079 0.000 0.755 402 A CB -1.214 17.813 19.000 0.044 0.000 0.954 402 A HN 1.700 nan 8.150 nan 0.000 0.511 403 G N 0.486 109.345 108.800 0.097 0.000 2.157 403 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 403 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 403 G C 0.125 174.995 174.900 -0.050 0.000 0.982 403 G CA 0.741 45.856 45.100 0.026 0.000 0.650 403 G HN 0.956 nan 8.290 nan 0.000 0.527 404 Y N 0.918 121.195 120.300 -0.039 0.000 2.681 404 Y HA 0.278 4.828 4.550 -0.000 0.000 0.267 404 Y C 1.919 177.790 175.900 -0.049 0.000 1.166 404 Y CA -0.193 57.883 58.100 -0.039 0.000 1.209 404 Y CB 0.116 38.566 38.460 -0.018 0.000 1.161 404 Y HN 0.233 nan 8.280 nan 0.000 0.534 405 N N 0.943 119.656 118.700 0.022 0.000 2.205 405 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 405 N C 1.930 177.414 175.510 -0.043 0.000 1.015 405 N CA 1.337 54.382 53.050 -0.007 0.000 0.862 405 N CB -0.145 38.327 38.487 -0.025 0.000 0.986 405 N HN 0.563 nan 8.380 nan 0.000 0.429 406 R N 1.018 121.423 120.500 -0.159 0.000 2.249 406 R HA 0.057 4.397 4.340 -0.000 0.000 0.230 406 R C 1.849 178.098 176.300 -0.086 0.000 1.121 406 R CA 1.171 57.070 56.100 -0.336 0.000 0.997 406 R CB -0.343 29.467 30.300 -0.817 0.000 0.867 406 R HN 0.042 nan 8.270 nan 0.000 0.465 407 A N 1.949 124.787 122.820 0.030 0.000 2.067 407 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 407 A C 2.364 180.065 177.584 0.195 0.000 1.158 407 A CA 1.162 53.292 52.037 0.155 0.000 0.661 407 A CB -0.404 18.722 19.000 0.209 0.000 0.801 407 A HN 0.333 nan 8.150 nan 0.000 0.452 408 V N -2.089 117.908 119.914 0.138 0.000 2.626 408 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 408 V C 1.610 177.849 176.094 0.241 0.000 1.067 408 V CA 2.433 64.826 62.300 0.155 0.000 1.081 408 V CB -0.709 31.155 31.823 0.067 0.000 0.686 408 V HN 0.367 nan 8.190 nan 0.000 0.468 409 D N 0.037 120.579 120.400 0.237 0.000 2.144 409 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 409 D C 2.150 178.598 176.300 0.247 0.000 0.978 409 D CA 1.744 55.894 54.000 0.250 0.000 0.833 409 D CB -0.323 40.673 40.800 0.327 0.000 0.961 409 D HN 0.599 nan 8.370 nan 0.000 0.470 410 C N 0.526 119.997 119.300 0.286 0.000 2.446 410 C HA -0.088 4.371 4.460 -0.000 0.000 0.277 410 C C 2.492 177.654 174.990 0.286 0.000 1.275 410 C CA -0.292 58.890 59.018 0.273 0.000 1.727 410 C CB -0.989 26.923 27.740 0.286 0.000 2.010 410 C HN 0.512 nan 8.230 nan 0.000 0.486 411 W N 1.975 123.352 121.300 0.128 0.000 2.315 411 W HA -0.233 4.427 4.660 -0.000 0.000 0.323 411 W C 2.333 178.916 176.519 0.107 0.000 1.233 411 W CA 2.266 59.672 57.345 0.101 0.000 1.267 411 W CB -0.844 28.653 29.460 0.062 0.000 1.160 411 W HN 0.305 nan 8.180 nan 0.000 0.474 412 S N 1.420 117.304 115.700 0.306 0.000 2.374 412 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 412 S C 1.947 176.608 174.600 0.101 0.000 1.037 412 S CA 1.832 60.140 58.200 0.180 0.000 1.024 412 S CB -0.879 62.437 63.200 0.193 0.000 0.861 412 S HN 0.300 nan 8.310 nan 0.000 0.456 413 L N 0.891 122.205 121.223 0.151 0.000 2.042 413 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 413 L C 2.775 179.779 176.870 0.224 0.000 1.076 413 L CA 1.302 56.295 54.840 0.256 0.000 0.749 413 L CB -1.187 41.045 42.059 0.288 0.000 0.893 413 L HN 0.452 nan 8.230 nan 0.000 0.432 414 G N -0.529 108.303 108.800 0.053 0.000 2.446 414 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 414 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 414 G C 1.568 176.351 174.900 -0.196 0.000 1.168 414 G CA 0.958 45.978 45.100 -0.133 0.000 0.771 414 G HN 0.212 nan 8.290 nan 0.000 0.551 415 V N 1.271 121.040 119.914 -0.242 0.000 2.407 415 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 415 V C 2.780 178.856 176.094 -0.030 0.000 1.055 415 V CA 1.456 63.651 62.300 -0.174 0.000 1.049 415 V CB -0.372 31.383 31.823 -0.113 0.000 0.662 415 V HN 0.407 nan 8.190 nan 0.000 0.455 416 I N -0.570 120.015 120.570 0.024 0.000 2.252 416 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 416 I C 2.386 178.522 176.117 0.032 0.000 1.102 416 I CA 1.319 62.663 61.300 0.074 0.000 1.385 416 I CB -0.349 37.737 38.000 0.143 0.000 1.064 416 I HN 0.321 nan 8.210 nan 0.000 0.414 417 L N 0.490 121.668 121.223 -0.075 0.000 2.093 417 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 417 L C 2.291 179.060 176.870 -0.169 0.000 1.085 417 L CA 1.615 56.282 54.840 -0.289 0.000 0.755 417 L CB -0.758 40.834 42.059 -0.779 0.000 0.904 417 L HN 0.124 nan 8.230 nan 0.000 0.435 418 F N 0.101 119.907 119.950 -0.240 0.000 2.046 418 F HA -0.297 4.229 4.527 -0.001 0.000 0.297 418 F C 2.273 177.943 175.800 -0.217 0.000 1.123 418 F CA 2.249 60.162 58.000 -0.145 0.000 1.199 418 F CB -0.185 38.672 39.000 -0.239 0.000 0.972 418 F HN 0.046 nan 8.300 nan 0.000 0.474 419 I N -0.535 120.148 120.570 0.188 0.000 2.194 419 I HA -0.416 3.754 4.170 -0.000 0.000 0.246 419 I C 2.581 178.647 176.117 -0.085 0.000 1.093 419 I CA 1.387 62.717 61.300 0.049 0.000 1.355 419 I CB -0.802 37.227 38.000 0.048 0.000 1.046 419 I HN 0.342 nan 8.210 nan 0.000 0.413 420 C N 0.517 119.772 119.300 -0.076 0.000 2.413 420 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 420 C C 2.738 177.610 174.990 -0.197 0.000 1.236 420 C CA 0.746 59.711 59.018 -0.087 0.000 1.735 420 C CB -0.960 26.770 27.740 -0.016 0.000 2.031 420 C HN 0.451 nan 8.230 nan 0.000 0.474 421 L N 1.072 122.103 121.223 -0.320 0.000 2.109 421 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 421 L C 2.669 179.116 176.870 -0.705 0.000 1.086 421 L CA 1.979 56.525 54.840 -0.490 0.000 0.760 421 L CB -0.539 41.156 42.059 -0.607 0.000 0.910 421 L HN 0.508 nan 8.230 nan 0.000 0.437 422 S N -1.485 113.718 115.700 -0.828 0.000 2.475 422 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 422 S C 1.636 176.057 174.600 -0.298 0.000 1.042 422 S CA 0.553 58.239 58.200 -0.856 0.000 0.935 422 S CB 0.830 63.285 63.200 -1.241 0.000 0.801 422 S HN 0.474 nan 8.310 nan 0.000 0.509 423 G N 0.576 109.253 108.800 -0.206 0.000 2.195 423 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 423 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 423 G C -0.033 174.908 174.900 0.069 0.000 0.984 423 G CA 0.454 45.514 45.100 -0.066 0.000 0.633 423 G HN 1.160 nan 8.290 nan 0.000 0.525 424 Y N -0.551 119.738 120.300 -0.018 0.000 2.605 424 Y HA 0.850 5.399 4.550 -0.001 0.000 0.343 424 Y C -2.800 173.255 175.900 0.260 0.000 1.036 424 Y CA -2.852 55.299 58.100 0.085 0.000 1.065 424 Y CB 1.492 40.001 38.460 0.081 0.000 1.288 424 Y HN 0.061 nan 8.280 nan 0.000 0.481 425 P HA 0.241 nan 4.420 nan 0.000 0.279 425 P C -2.482 174.627 177.300 -0.318 0.000 1.239 425 P CA -1.814 61.261 63.100 -0.042 0.000 0.789 425 P CB 1.736 33.475 31.700 0.065 0.000 0.933 426 P HA 0.005 nan 4.420 nan 0.000 0.217 426 P C -0.352 176.315 177.300 -1.056 0.000 1.151 426 P CA 1.436 63.526 63.100 -1.683 0.000 0.828 426 P CB -0.019 30.356 31.700 -2.209 0.000 0.788 427 F N -0.432 119.444 119.950 -0.124 0.000 2.610 427 F HA 0.402 4.928 4.527 -0.000 0.000 0.355 427 F C 0.459 176.299 175.800 0.066 0.000 1.140 427 F CA -0.706 57.311 58.000 0.028 0.000 1.037 427 F CB 0.953 39.992 39.000 0.064 0.000 1.287 427 F HN -0.231 nan 8.300 nan 0.000 0.457 428 S N 0.322 116.159 115.700 0.227 0.000 2.740 428 S HA 0.549 5.019 4.470 -0.000 0.000 0.300 428 S C 0.076 174.785 174.600 0.182 0.000 1.147 428 S CA -0.988 57.333 58.200 0.201 0.000 0.871 428 S CB 2.213 65.535 63.200 0.202 0.000 1.173 428 S HN 0.576 nan 8.310 nan 0.000 0.510 429 E N -0.621 119.677 120.200 0.164 0.000 2.476 429 E HA 0.075 4.425 4.350 -0.000 0.000 0.196 429 E C -0.579 176.100 176.600 0.132 0.000 1.029 429 E CA 0.003 56.479 56.400 0.128 0.000 0.896 429 E CB 0.030 29.791 29.700 0.100 0.000 1.012 429 E HN 0.683 nan 8.360 nan 0.000 0.475 430 H N 1.802 120.915 119.070 0.072 0.000 3.086 430 H HA 0.111 4.667 4.556 -0.001 0.000 0.265 430 H C -0.351 175.003 175.328 0.044 0.000 1.092 430 H CA 0.306 56.387 56.048 0.055 0.000 1.487 430 H CB -0.292 29.506 29.762 0.060 0.000 1.514 430 H HN -0.034 nan 8.280 nan 0.000 0.497 431 R N 2.360 122.678 120.500 -0.302 0.000 3.246 431 R HA -0.164 4.176 4.340 -0.000 0.000 0.260 431 R C -0.830 175.418 176.300 -0.086 0.000 1.034 431 R CA 0.939 56.883 56.100 -0.260 0.000 0.691 431 R CB -2.017 28.040 30.300 -0.405 0.000 1.186 431 R HN 0.733 nan 8.270 nan 0.000 0.416 432 T N -1.820 112.713 114.554 -0.034 0.000 2.977 432 T HA 0.288 4.638 4.350 -0.000 0.000 0.345 432 T C -0.115 174.594 174.700 0.014 0.000 1.562 432 T CA -0.647 61.457 62.100 0.007 0.000 1.090 432 T CB 1.950 70.845 68.868 0.046 0.000 1.383 432 T HN 0.286 nan 8.240 nan 0.000 0.484 433 Q N 1.372 121.182 119.800 0.015 0.000 2.352 433 Q HA 0.356 4.696 4.340 -0.000 0.000 0.212 433 Q C 0.624 176.638 176.000 0.024 0.000 0.888 433 Q CA -0.037 55.775 55.803 0.015 0.000 0.934 433 Q CB 1.109 29.851 28.738 0.007 0.000 1.093 433 Q HN 0.486 nan 8.270 nan 0.000 0.523 434 V N 1.625 121.559 119.914 0.033 0.000 2.649 434 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 434 V C 0.110 176.234 176.094 0.050 0.000 1.055 434 V CA -0.375 61.948 62.300 0.039 0.000 1.023 434 V CB 1.418 33.268 31.823 0.045 0.000 0.992 434 V HN 0.401 nan 8.190 nan 0.000 0.480 435 S N 6.028 121.753 115.700 0.041 0.000 2.579 435 S HA 0.085 4.555 4.470 -0.000 0.000 0.275 435 S C 0.880 175.515 174.600 0.060 0.000 1.345 435 S CA -0.035 58.190 58.200 0.042 0.000 1.031 435 S CB 1.053 64.267 63.200 0.025 0.000 0.892 435 S HN 0.849 nan 8.310 nan 0.000 0.529 436 L N 2.088 123.349 121.223 0.064 0.000 2.012 436 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 436 L C 2.604 179.494 176.870 0.033 0.000 1.073 436 L CA 2.239 57.127 54.840 0.081 0.000 0.748 436 L CB -1.110 40.996 42.059 0.078 0.000 0.891 436 L HN 1.013 nan 8.230 nan 0.000 0.431 437 K N -0.809 119.593 120.400 0.004 0.000 2.044 437 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 437 K C 1.763 178.344 176.600 -0.031 0.000 1.049 437 K CA 2.073 58.340 56.287 -0.033 0.000 0.927 437 K CB -0.252 32.229 32.500 -0.032 0.000 0.713 437 K HN 0.382 nan 8.250 nan 0.000 0.443 438 D N 0.529 120.930 120.400 0.002 0.000 2.117 438 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 438 D C 2.119 178.442 176.300 0.040 0.000 0.987 438 D CA 1.204 55.211 54.000 0.012 0.000 0.829 438 D CB -0.182 40.630 40.800 0.022 0.000 0.961 438 D HN 0.406 nan 8.370 nan 0.000 0.460 439 Q N 0.178 120.032 119.800 0.089 0.000 2.030 439 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 439 Q C 2.486 178.578 176.000 0.153 0.000 0.986 439 Q CA 1.027 56.949 55.803 0.199 0.000 0.843 439 Q CB -0.107 28.844 28.738 0.355 0.000 0.904 439 Q HN 0.329 nan 8.270 nan 0.000 0.420 440 I N 0.638 121.157 120.570 -0.086 0.000 2.226 440 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 440 I C 2.483 178.483 176.117 -0.195 0.000 1.100 440 I CA 1.556 62.631 61.300 -0.375 0.000 1.374 440 I CB -0.533 37.193 38.000 -0.458 0.000 1.057 440 I HN 0.376 nan 8.210 nan 0.000 0.413 441 T N -1.856 112.615 114.554 -0.138 0.000 2.867 441 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 441 T C 1.906 176.586 174.700 -0.035 0.000 1.057 441 T CA 1.252 63.281 62.100 -0.117 0.000 1.136 441 T CB -0.563 68.247 68.868 -0.097 0.000 0.874 441 T HN 0.454 nan 8.240 nan 0.000 0.466 442 S N 0.941 116.654 115.700 0.022 0.000 2.470 442 S HA 0.339 4.809 4.470 -0.000 0.000 0.225 442 S C 2.173 176.846 174.600 0.122 0.000 1.006 442 S CA 0.690 58.923 58.200 0.056 0.000 0.934 442 S CB -0.871 62.362 63.200 0.054 0.000 0.778 442 S HN 1.171 nan 8.310 nan 0.000 0.517 443 G N 0.544 109.482 108.800 0.230 0.000 2.184 443 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 443 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 443 G C 0.143 175.268 174.900 0.375 0.000 0.975 443 G CA 0.373 45.728 45.100 0.425 0.000 0.642 443 G HN 0.658 nan 8.290 nan 0.000 0.536 444 K N 0.727 121.254 120.400 0.212 0.000 2.110 444 K HA 0.461 4.781 4.320 -0.000 0.000 0.260 444 K C 0.401 177.019 176.600 0.029 0.000 1.126 444 K CA 0.013 56.290 56.287 -0.016 0.000 1.005 444 K CB -0.869 31.621 32.500 -0.016 0.000 1.336 444 K HN 0.682 nan 8.250 nan 0.000 0.369 445 Y N -0.967 119.345 120.300 0.020 0.000 2.298 445 Y HA 0.429 4.978 4.550 -0.002 0.000 0.329 445 Y C 0.521 176.372 175.900 -0.082 0.000 1.293 445 Y CA -1.960 55.955 58.100 -0.308 0.000 1.388 445 Y CB 0.381 38.404 38.460 -0.728 0.000 1.309 445 Y HN 0.359 nan 8.280 nan 0.000 0.544 446 N N 1.903 120.686 118.700 0.137 0.000 2.402 446 N HA 0.034 4.774 4.740 -0.000 0.000 0.259 446 N C -1.821 174.043 175.510 0.590 0.000 1.167 446 N CA -0.290 52.936 53.050 0.293 0.000 0.949 446 N CB -0.585 38.079 38.487 0.295 0.000 1.212 446 N HN 0.613 nan 8.380 nan 0.000 0.493 447 F N 5.371 125.490 119.950 0.281 0.000 2.371 447 F HA 0.464 4.992 4.527 0.001 0.000 0.363 447 F C -0.368 175.579 175.800 0.244 0.000 1.122 447 F CA -1.188 56.980 58.000 0.279 0.000 1.129 447 F CB 0.335 39.382 39.000 0.078 0.000 1.173 447 F HN 0.344 nan 8.300 nan 0.000 0.489 448 I N 9.912 130.391 120.570 -0.152 0.000 2.347 448 I HA 0.231 4.401 4.170 -0.000 0.000 0.283 448 I C -1.736 174.140 176.117 -0.402 0.000 1.058 448 I CA -1.786 59.366 61.300 -0.247 0.000 1.202 448 I CB 1.118 38.983 38.000 -0.227 0.000 1.386 448 I HN 0.453 nan 8.210 nan 0.000 0.475 449 P HA -0.172 nan 4.420 nan 0.000 0.216 449 P C 1.157 178.378 177.300 -0.132 0.000 1.150 449 P CA 1.281 64.151 63.100 -0.383 0.000 0.837 449 P CB 0.319 31.934 31.700 -0.143 0.000 0.786 450 E N -0.682 119.445 120.200 -0.121 0.000 2.086 450 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 450 E C 1.957 178.501 176.600 -0.093 0.000 1.012 450 E CA 1.385 57.733 56.400 -0.087 0.000 0.812 450 E CB -1.156 28.489 29.700 -0.092 0.000 0.743 450 E HN 0.074 nan 8.360 nan 0.000 0.453 451 V N -0.918 118.920 119.914 -0.126 0.000 2.346 451 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 451 V C 1.653 177.611 176.094 -0.227 0.000 1.037 451 V CA 1.551 63.738 62.300 -0.189 0.000 1.029 451 V CB -0.512 31.174 31.823 -0.228 0.000 0.663 451 V HN 0.393 nan 8.190 nan 0.000 0.454 452 W N 0.139 121.337 121.300 -0.170 0.000 2.595 452 W HA 0.127 4.788 4.660 0.002 0.000 0.257 452 W C 2.481 178.972 176.519 -0.048 0.000 1.267 452 W CA 0.929 58.207 57.345 -0.112 0.000 1.300 452 W CB -0.366 29.062 29.460 -0.054 0.000 1.120 452 W HN 0.183 nan 8.180 nan 0.000 0.618 453 A N 0.711 123.609 122.820 0.130 0.000 1.978 453 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 453 A C 1.725 179.335 177.584 0.042 0.000 1.170 453 A CA 1.797 53.888 52.037 0.091 0.000 0.636 453 A CB -0.620 18.407 19.000 0.045 0.000 0.810 453 A HN 0.434 nan 8.150 nan 0.000 0.448 454 E N -0.392 119.799 120.200 -0.014 0.000 2.265 454 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 454 E C -0.116 176.463 176.600 -0.035 0.000 0.996 454 E CA 0.452 56.827 56.400 -0.042 0.000 0.832 454 E CB -0.186 29.459 29.700 -0.091 0.000 0.756 454 E HN 0.385 nan 8.360 nan 0.000 0.491 455 V N 2.036 121.936 119.914 -0.023 0.000 2.509 455 V HA 0.038 4.158 4.120 -0.000 0.000 0.284 455 V C 0.492 176.615 176.094 0.048 0.000 1.047 455 V CA -0.600 61.690 62.300 -0.017 0.000 0.952 455 V CB 1.523 33.308 31.823 -0.063 0.000 0.988 455 V HN 0.173 nan 8.190 nan 0.000 0.469 456 S N 4.000 119.720 115.700 0.033 0.000 2.537 456 S HA 0.031 4.501 4.470 -0.000 0.000 0.280 456 S C 1.364 175.974 174.600 0.018 0.000 1.335 456 S CA 0.870 59.099 58.200 0.048 0.000 1.025 456 S CB 0.924 64.185 63.200 0.102 0.000 0.836 456 S HN 1.056 nan 8.310 nan 0.000 0.523 457 E N 2.664 122.881 120.200 0.029 0.000 2.170 457 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 457 E C 1.873 178.463 176.600 -0.017 0.000 0.981 457 E CA 1.333 57.735 56.400 0.002 0.000 0.830 457 E CB -0.637 29.072 29.700 0.015 0.000 0.775 457 E HN 0.855 nan 8.360 nan 0.000 0.470 458 K N 0.063 120.489 120.400 0.043 0.000 2.009 458 K HA -0.011 4.309 4.320 -0.000 0.000 0.210 458 K C 2.630 179.171 176.600 -0.099 0.000 1.049 458 K CA 1.240 57.611 56.287 0.140 0.000 0.929 458 K CB -0.338 32.366 32.500 0.340 0.000 0.714 458 K HN 0.353 nan 8.250 nan 0.000 0.440 459 A N 1.508 123.974 122.820 -0.590 0.000 1.859 459 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 459 A C 2.139 179.313 177.584 -0.684 0.000 1.209 459 A CA 1.959 53.223 52.037 -1.290 0.000 0.639 459 A CB -1.020 17.321 19.000 -1.099 0.000 0.835 459 A HN 0.322 nan 8.150 nan 0.000 0.450 460 L N 0.219 121.222 121.223 -0.366 0.000 2.129 460 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 460 L C 1.917 178.571 176.870 -0.361 0.000 1.087 460 L CA 2.923 57.557 54.840 -0.342 0.000 0.757 460 L CB -0.721 41.184 42.059 -0.257 0.000 0.896 460 L HN 0.592 nan 8.230 nan 0.000 0.434 461 D N -1.327 118.925 120.400 -0.247 0.000 2.117 461 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 461 D C 2.099 178.229 176.300 -0.284 0.000 0.982 461 D CA 1.241 55.142 54.000 -0.165 0.000 0.828 461 D CB -0.090 40.737 40.800 0.046 0.000 0.967 461 D HN 0.315 nan 8.370 nan 0.000 0.464 462 L N -0.050 120.885 121.223 -0.481 0.000 2.056 462 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 462 L C 2.159 178.740 176.870 -0.481 0.000 1.078 462 L CA 1.271 55.681 54.840 -0.717 0.000 0.749 462 L CB -0.565 41.005 42.059 -0.814 0.000 0.901 462 L HN 0.024 nan 8.230 nan 0.000 0.433 463 V N 0.079 119.711 119.914 -0.471 0.000 2.287 463 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 463 V C 2.616 178.480 176.094 -0.384 0.000 1.053 463 V CA 2.226 64.278 62.300 -0.413 0.000 1.027 463 V CB -0.716 30.849 31.823 -0.430 0.000 0.646 463 V HN 0.485 nan 8.190 nan 0.000 0.447 464 K N -0.062 120.107 120.400 -0.386 0.000 2.113 464 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 464 K C 2.137 178.590 176.600 -0.245 0.000 1.047 464 K CA 1.609 57.721 56.287 -0.291 0.000 0.928 464 K CB -0.242 32.116 32.500 -0.238 0.000 0.716 464 K HN 0.425 nan 8.250 nan 0.000 0.446 465 K N 0.473 120.655 120.400 -0.364 0.000 2.366 465 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 465 K C 1.867 178.319 176.600 -0.246 0.000 1.044 465 K CA 0.498 56.502 56.287 -0.471 0.000 0.973 465 K CB 0.185 31.975 32.500 -1.183 0.000 0.767 465 K HN 0.064 nan 8.250 nan 0.000 0.475 466 L N 0.227 121.349 121.223 -0.168 0.000 2.202 466 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 466 L C 1.030 177.884 176.870 -0.026 0.000 1.083 466 L CA 0.380 55.221 54.840 0.002 0.000 0.790 466 L CB 0.061 42.125 42.059 0.009 0.000 0.942 466 L HN 0.081 nan 8.230 nan 0.000 0.452 467 L N 1.387 122.503 121.223 -0.178 0.000 2.821 467 L HA 0.142 4.482 4.340 -0.000 0.000 0.239 467 L C -0.467 176.491 176.870 0.145 0.000 1.391 467 L CA -0.302 54.376 54.840 -0.271 0.000 1.231 467 L CB -0.240 41.561 42.059 -0.429 0.000 1.598 467 L HN -0.033 nan 8.230 nan 0.000 0.428 468 V N 0.194 120.273 119.914 0.276 0.000 2.407 468 V HA 0.090 4.210 4.120 -0.000 0.000 0.278 468 V C 1.294 177.614 176.094 0.376 0.000 1.037 468 V CA -0.183 62.286 62.300 0.283 0.000 0.900 468 V CB 2.299 34.227 31.823 0.175 0.000 0.983 468 V HN 0.171 nan 8.190 nan 0.000 0.459 469 V N 2.630 122.709 119.914 0.274 0.000 2.407 469 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 469 V C 1.166 177.280 176.094 0.034 0.000 1.055 469 V CA 1.559 63.932 62.300 0.121 0.000 1.049 469 V CB -0.245 31.619 31.823 0.068 0.000 0.662 469 V HN 0.994 nan 8.190 nan 0.000 0.455 470 D N -0.000 120.433 120.400 0.056 0.000 2.338 470 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 470 D C -1.624 174.699 176.300 0.039 0.000 1.237 470 D CA -2.145 51.865 54.000 0.016 0.000 0.883 470 D CB 1.641 42.448 40.800 0.012 0.000 1.087 470 D HN 0.141 nan 8.370 nan 0.000 0.485 471 P HA -0.095 nan 4.420 nan 0.000 0.218 471 P C 0.926 178.259 177.300 0.055 0.000 1.149 471 P CA 1.099 64.237 63.100 0.064 0.000 0.817 471 P CB 0.298 32.019 31.700 0.036 0.000 0.785 472 K N -0.554 119.758 120.400 -0.148 0.000 2.217 472 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 472 K C 1.968 178.564 176.600 -0.007 0.000 1.051 472 K CA 1.272 57.363 56.287 -0.327 0.000 0.952 472 K CB -0.332 31.871 32.500 -0.495 0.000 0.736 472 K HN 0.069 nan 8.250 nan 0.000 0.453 473 A N 1.373 124.220 122.820 0.045 0.000 2.132 473 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 473 A C 1.086 178.794 177.584 0.207 0.000 1.154 473 A CA -0.066 52.040 52.037 0.116 0.000 0.753 473 A CB -0.115 18.937 19.000 0.086 0.000 0.826 473 A HN 0.129 nan 8.150 nan 0.000 0.469 474 R N -0.638 119.994 120.500 0.220 0.000 2.734 474 R HA 0.147 4.487 4.340 -0.000 0.000 0.266 474 R C -0.868 175.665 176.300 0.388 0.000 1.044 474 R CA -0.366 55.906 56.100 0.287 0.000 1.128 474 R CB 0.024 30.496 30.300 0.286 0.000 1.010 474 R HN 0.188 nan 8.270 nan 0.000 0.461 475 F N 1.741 121.779 119.950 0.147 0.000 2.563 475 F HA -0.013 4.514 4.527 0.001 0.000 0.363 475 F C 1.041 176.934 175.800 0.154 0.000 1.123 475 F CA 0.356 58.442 58.000 0.142 0.000 1.307 475 F CB 0.674 39.752 39.000 0.129 0.000 1.115 475 F HN 0.560 nan 8.300 nan 0.000 0.592 476 T N -1.231 113.385 114.554 0.103 0.000 2.897 476 T HA 0.281 4.631 4.350 -0.000 0.000 0.278 476 T C 1.344 176.088 174.700 0.074 0.000 0.981 476 T CA 0.025 62.182 62.100 0.095 0.000 0.973 476 T CB 1.085 69.969 68.868 0.026 0.000 1.092 476 T HN 0.656 nan 8.240 nan 0.000 0.543 477 T N -0.764 113.837 114.554 0.079 0.000 2.684 477 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 477 T C 1.523 176.222 174.700 -0.001 0.000 1.036 477 T CA 1.581 63.695 62.100 0.023 0.000 1.148 477 T CB -0.805 68.035 68.868 -0.046 0.000 0.863 477 T HN 0.701 nan 8.240 nan 0.000 0.436 478 E N 1.698 121.886 120.200 -0.020 0.000 2.070 478 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 478 E C 2.347 178.902 176.600 -0.075 0.000 1.004 478 E CA 1.717 58.097 56.400 -0.034 0.000 0.805 478 E CB -0.378 29.300 29.700 -0.036 0.000 0.744 478 E HN 0.718 nan 8.360 nan 0.000 0.451 479 E N 0.111 120.184 120.200 -0.212 0.000 2.153 479 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 479 E C 2.037 178.465 176.600 -0.286 0.000 0.988 479 E CA 0.834 56.933 56.400 -0.501 0.000 0.811 479 E CB -0.152 28.820 29.700 -1.214 0.000 0.746 479 E HN 0.293 nan 8.360 nan 0.000 0.466 480 A N 1.210 124.039 122.820 0.016 0.000 1.873 480 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 480 A C 2.175 179.954 177.584 0.326 0.000 1.186 480 A CA 0.992 53.259 52.037 0.383 0.000 0.616 480 A CB -0.601 18.617 19.000 0.364 0.000 0.823 480 A HN 0.132 nan 8.150 nan 0.000 0.442 481 L N -1.130 120.201 121.223 0.180 0.000 2.131 481 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 481 L C 2.585 179.565 176.870 0.183 0.000 1.092 481 L CA 1.177 56.124 54.840 0.178 0.000 0.759 481 L CB -0.327 41.792 42.059 0.100 0.000 0.903 481 L HN 0.329 nan 8.230 nan 0.000 0.435 482 R N -1.768 118.820 120.500 0.147 0.000 2.299 482 R HA 0.006 4.346 4.340 -0.000 0.000 0.197 482 R C 0.780 177.196 176.300 0.194 0.000 0.971 482 R CA -0.147 56.028 56.100 0.125 0.000 1.030 482 R CB -0.214 30.120 30.300 0.057 0.000 0.932 482 R HN 0.284 nan 8.270 nan 0.000 0.477 483 H N 1.850 121.053 119.070 0.221 0.000 2.848 483 H HA 0.016 4.572 4.556 -0.001 0.000 0.341 483 H C -1.736 173.732 175.328 0.232 0.000 1.060 483 H CA -1.429 54.798 56.048 0.298 0.000 1.444 483 H CB 1.512 31.539 29.762 0.442 0.000 1.446 483 H HN -0.179 nan 8.280 nan 0.000 0.583 484 P HA -0.191 nan 4.420 nan 0.000 0.217 484 P C 1.296 178.708 177.300 0.186 0.000 1.151 484 P CA 1.366 64.433 63.100 -0.054 0.000 0.849 484 P CB -0.226 31.366 31.700 -0.180 0.000 0.787 485 W N -0.201 121.284 121.300 0.307 0.000 2.468 485 W HA -0.043 4.617 4.660 0.000 0.000 0.262 485 W C 1.321 177.954 176.519 0.190 0.000 1.241 485 W CA 1.192 58.708 57.345 0.286 0.000 1.232 485 W CB -0.605 29.059 29.460 0.340 0.000 1.124 485 W HN -0.132 nan 8.180 nan 0.000 0.597 486 L N 0.506 121.813 121.223 0.141 0.000 2.693 486 L HA 0.130 4.470 4.340 -0.000 0.000 0.235 486 L C 0.921 177.728 176.870 -0.105 0.000 1.127 486 L CA 0.011 54.800 54.840 -0.085 0.000 0.914 486 L CB -0.268 41.862 42.059 0.120 0.000 1.193 486 L HN -0.338 nan 8.230 nan 0.000 0.502 487 Q N 1.453 121.234 119.800 -0.032 0.000 2.815 487 Q HA 0.111 4.451 4.340 -0.000 0.000 0.235 487 Q C -0.643 175.302 176.000 -0.091 0.000 1.354 487 Q CA 0.332 56.108 55.803 -0.046 0.000 0.953 487 Q CB -0.343 28.393 28.738 -0.003 0.000 1.613 487 Q HN 0.062 nan 8.270 nan 0.000 0.572 488 D N 0.805 121.109 120.400 -0.159 0.000 2.346 488 D HA 0.089 4.729 4.640 -0.000 0.000 0.255 488 D C 0.357 176.556 176.300 -0.168 0.000 1.276 488 D CA -0.307 53.589 54.000 -0.172 0.000 0.941 488 D CB 0.925 41.571 40.800 -0.257 0.000 1.199 488 D HN 0.035 nan 8.370 nan 0.000 0.537 489 E N 1.616 121.752 120.200 -0.106 0.000 2.268 489 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 489 E C 0.929 177.485 176.600 -0.074 0.000 0.995 489 E CA 0.994 57.345 56.400 -0.082 0.000 0.836 489 E CB 0.348 30.019 29.700 -0.048 0.000 0.763 489 E HN 0.427 nan 8.360 nan 0.000 0.491 490 D N -0.466 119.888 120.400 -0.077 0.000 2.084 490 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 490 D C 1.796 178.056 176.300 -0.067 0.000 0.985 490 D CA 0.886 54.851 54.000 -0.059 0.000 0.826 490 D CB -0.286 40.481 40.800 -0.054 0.000 0.978 490 D HN 0.217 nan 8.370 nan 0.000 0.456 491 M N 1.193 120.724 119.600 -0.115 0.000 2.080 491 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 491 M C 1.636 177.874 176.300 -0.104 0.000 1.068 491 M CA 1.631 56.852 55.300 -0.131 0.000 1.109 491 M CB -0.337 32.119 32.600 -0.241 0.000 1.342 491 M HN -0.113 nan 8.290 nan 0.000 0.405 492 K N -0.530 119.760 120.400 -0.184 0.000 2.103 492 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 492 K C 2.185 178.833 176.600 0.080 0.000 1.048 492 K CA 1.643 57.876 56.287 -0.091 0.000 0.930 492 K CB -0.342 32.074 32.500 -0.140 0.000 0.716 492 K HN 0.412 nan 8.250 nan 0.000 0.444 493 R N 1.801 122.312 120.500 0.017 0.000 2.070 493 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 493 R C 2.207 178.529 176.300 0.037 0.000 1.137 493 R CA 1.778 57.891 56.100 0.021 0.000 0.945 493 R CB -0.043 30.255 30.300 -0.003 0.000 0.845 493 R HN -0.007 nan 8.270 nan 0.000 0.430 494 K N -0.529 119.901 120.400 0.049 0.000 2.103 494 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 494 K C 1.883 178.554 176.600 0.118 0.000 1.048 494 K CA 1.823 58.150 56.287 0.065 0.000 0.930 494 K CB -0.249 32.289 32.500 0.063 0.000 0.716 494 K HN 0.228 nan 8.250 nan 0.000 0.444 495 F N 1.172 121.145 119.950 0.038 0.000 2.113 495 F HA -0.214 4.313 4.527 0.001 0.000 0.297 495 F C 2.260 178.096 175.800 0.059 0.000 1.103 495 F CA 1.052 59.102 58.000 0.084 0.000 1.248 495 F CB -0.021 39.085 39.000 0.177 0.000 0.999 495 F HN 0.029 nan 8.300 nan 0.000 0.475 496 Q N 0.834 120.518 119.800 -0.194 0.000 2.096 496 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 496 Q C 1.833 177.707 176.000 -0.209 0.000 0.982 496 Q CA 1.934 57.574 55.803 -0.272 0.000 0.850 496 Q CB -0.780 27.913 28.738 -0.075 0.000 0.901 496 Q HN 0.509 nan 8.270 nan 0.000 0.422 497 D N 0.047 120.382 120.400 -0.108 0.000 2.144 497 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 497 D C 2.079 178.326 176.300 -0.088 0.000 0.978 497 D CA 0.611 54.567 54.000 -0.075 0.000 0.833 497 D CB -0.135 40.647 40.800 -0.030 0.000 0.961 497 D HN 0.205 nan 8.370 nan 0.000 0.470 498 L N 0.169 121.335 121.223 -0.095 0.000 2.156 498 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 498 L C 2.486 179.273 176.870 -0.139 0.000 1.095 498 L CA 0.308 55.105 54.840 -0.072 0.000 0.770 498 L CB -0.161 41.902 42.059 0.007 0.000 0.914 498 L HN 0.058 nan 8.230 nan 0.000 0.439 499 L N -0.370 120.682 121.223 -0.285 0.000 1.955 499 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 499 L C 2.921 179.685 176.870 -0.176 0.000 1.072 499 L CA 2.083 56.744 54.840 -0.298 0.000 0.755 499 L CB -0.490 41.287 42.059 -0.470 0.000 0.888 499 L HN 0.424 nan 8.230 nan 0.000 0.432 500 S N -1.038 114.568 115.700 -0.156 0.000 2.383 500 S HA -0.302 4.168 4.470 -0.000 0.000 0.229 500 S C 1.744 176.300 174.600 -0.073 0.000 1.030 500 S CA 1.609 59.748 58.200 -0.102 0.000 1.002 500 S CB -0.570 62.579 63.200 -0.085 0.000 0.829 500 S HN 0.489 nan 8.310 nan 0.000 0.467 501 E N 1.315 121.474 120.200 -0.068 0.000 2.160 501 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 501 E C 2.160 178.737 176.600 -0.038 0.000 0.991 501 E CA 1.324 57.698 56.400 -0.043 0.000 0.810 501 E CB -0.159 29.521 29.700 -0.033 0.000 0.742 501 E HN 0.808 nan 8.360 nan 0.000 0.466 502 E N -0.272 119.898 120.200 -0.049 0.000 2.170 502 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 502 E C 1.399 177.975 176.600 -0.040 0.000 0.981 502 E CA 0.469 56.846 56.400 -0.039 0.000 0.830 502 E CB 0.148 29.822 29.700 -0.044 0.000 0.775 502 E HN 0.232 nan 8.360 nan 0.000 0.470 503 N N 1.166 119.834 118.700 -0.054 0.000 2.446 503 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 503 N C 1.169 176.657 175.510 -0.036 0.000 1.054 503 N CA 0.456 53.476 53.050 -0.050 0.000 0.905 503 N CB 0.014 38.462 38.487 -0.065 0.000 0.973 503 N HN 0.300 nan 8.380 nan 0.000 0.448 504 E N 0.579 120.760 120.200 -0.033 0.000 2.187 504 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 504 E C 1.541 178.130 176.600 -0.017 0.000 1.004 504 E CA 1.238 57.624 56.400 -0.024 0.000 0.813 504 E CB 0.004 29.692 29.700 -0.020 0.000 0.736 504 E HN 0.286 nan 8.360 nan 0.000 0.468 505 S N -0.053 115.637 115.700 -0.016 0.000 2.368 505 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 505 S C 2.246 176.841 174.600 -0.009 0.000 1.030 505 S CA 1.748 59.943 58.200 -0.009 0.000 0.999 505 S CB -0.292 62.905 63.200 -0.005 0.000 0.844 505 S HN 0.537 nan 8.310 nan 0.000 0.459 506 T N -0.450 114.095 114.554 -0.015 0.000 3.014 506 T HA 0.438 4.788 4.350 -0.000 0.000 0.250 506 T C 0.762 175.452 174.700 -0.016 0.000 1.060 506 T CA 0.330 62.422 62.100 -0.014 0.000 1.040 506 T CB -0.225 68.632 68.868 -0.018 0.000 0.971 506 T HN 0.271 nan 8.240 nan 0.000 0.497 507 A N 3.694 126.503 122.820 -0.019 0.000 2.509 507 A HA 0.342 4.662 4.320 -0.000 0.000 0.282 507 A C 0.680 178.255 177.584 -0.015 0.000 1.159 507 A CA -0.069 51.956 52.037 -0.020 0.000 0.863 507 A CB -0.900 18.087 19.000 -0.022 0.000 1.029 507 A HN 0.582 nan 8.150 nan 0.000 0.542 508 L N 3.624 124.838 121.223 -0.015 0.000 2.483 508 L HA 0.170 4.510 4.340 -0.000 0.000 0.276 508 L C -1.596 175.267 176.870 -0.012 0.000 1.213 508 L CA -0.741 54.092 54.840 -0.012 0.000 0.843 508 L CB -0.061 41.992 42.059 -0.011 0.000 1.107 508 L HN 0.478 nan 8.230 nan 0.000 0.487 509 P HA 0.225 nan 4.420 nan 0.000 0.274 509 P C -1.063 176.232 177.300 -0.009 0.000 1.237 509 P CA -0.394 62.700 63.100 -0.009 0.000 0.793 509 P CB 0.691 32.386 31.700 -0.008 0.000 0.977 510 Q N -1.065 118.730 119.800 -0.009 0.000 2.565 510 Q HA 0.503 4.843 4.340 -0.000 0.000 0.294 510 Q C -1.266 174.730 176.000 -0.007 0.000 1.005 510 Q CA -1.220 54.578 55.803 -0.008 0.000 0.771 510 Q CB 0.771 29.503 28.738 -0.010 0.000 1.486 510 Q HN 0.072 nan 8.270 nan 0.000 0.422 511 V N 0.773 120.683 119.914 -0.006 0.000 2.599 511 V HA 0.323 4.443 4.120 -0.000 0.000 0.300 511 V C 1.088 177.179 176.094 -0.005 0.000 1.034 511 V CA 0.459 62.756 62.300 -0.005 0.000 1.115 511 V CB -0.473 31.347 31.823 -0.004 0.000 0.934 511 V HN 0.659 nan 8.190 nan 0.000 0.485 512 L N 0.000 121.220 121.223 -0.005 0.000 2.949 512 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 512 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 512 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502