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 2xm8_1_A DATA FIRST_RESID 211 DATA SEQUENCE VYPKALRDEY IMSKTLXXXX XGEVKLAFER KTCKKVAIKI XXXXXXXXXX DATA SEQUENCE XXXXXXXXNV ETEIEILKKL NHPCIIKIKN FFDAEDYYIV LELMEGGELF DATA SEQUENCE DKVVGNKRLK EATCKLYFYQ MLLAVQYLHE NGIIHRDLKP ENVLLSSQEE DATA SEQUENCE DCLIKITDFG HSKILXXTSL MRTLCGXXXY LAPEVLVSVG TAGYNRAVDC DATA SEQUENCE WSLGVILFIC LSGYPPFSEH RTQVSLKDQI TSGKYNFIPE VWAEVSEKAL DATA SEQUENCE DLVKKLLVVD PKARFTTEEA LRHPWLQDED MKRKFQDLLS EEN 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.945 176.094 -0.248 0.000 1.182 211 V CA 0.000 62.228 62.300 -0.121 0.000 1.235 211 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 212 Y N 4.465 124.767 120.300 0.004 0.000 2.364 212 Y HA 0.724 5.271 4.550 -0.004 0.000 0.340 212 Y C -1.726 174.155 175.900 -0.031 0.000 0.975 212 Y CA -2.158 55.928 58.100 -0.023 0.000 1.089 212 Y CB 2.105 40.527 38.460 -0.063 0.000 1.192 212 Y HN 0.635 nan 8.280 nan 0.000 0.454 213 P HA 0.103 nan 4.420 nan 0.000 0.266 213 P C 0.658 177.972 177.300 0.023 0.000 1.195 213 P CA 0.115 63.253 63.100 0.063 0.000 0.768 213 P CB 0.806 32.551 31.700 0.074 0.000 0.838 214 K N 1.806 122.211 120.400 0.008 0.000 2.057 214 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 214 K C 2.060 178.626 176.600 -0.056 0.000 1.049 214 K CA 1.972 58.249 56.287 -0.016 0.000 0.931 214 K CB -1.496 30.998 32.500 -0.009 0.000 0.714 214 K HN 0.572 nan 8.250 nan 0.000 0.440 215 A N 0.796 123.580 122.820 -0.062 0.000 1.978 215 A HA 0.233 4.551 4.320 -0.003 0.000 0.220 215 A C 2.807 180.249 177.584 -0.237 0.000 1.170 215 A CA 2.557 54.523 52.037 -0.118 0.000 0.636 215 A CB -0.937 18.017 19.000 -0.077 0.000 0.810 215 A HN 1.046 nan 8.150 nan 0.000 0.448 216 L N -1.100 119.991 121.223 -0.219 0.000 1.993 216 L HA 0.176 4.514 4.340 -0.003 0.000 0.206 216 L C 2.976 179.725 176.870 -0.202 0.000 1.074 216 L CA 2.619 57.288 54.840 -0.286 0.000 0.746 216 L CB -2.243 39.635 42.059 -0.302 0.000 0.896 216 L HN 0.647 nan 8.230 nan 0.000 0.435 217 R N 0.353 120.754 120.500 -0.166 0.000 2.355 217 R HA -0.206 4.132 4.340 -0.003 0.000 0.219 217 R C 1.985 178.207 176.300 -0.130 0.000 1.107 217 R CA 1.566 57.569 56.100 -0.161 0.000 1.021 217 R CB -1.783 28.433 30.300 -0.140 0.000 0.852 217 R HN 0.884 nan 8.270 nan 0.000 0.475 218 D N 0.358 120.675 120.400 -0.139 0.000 2.149 218 D HA -0.118 4.520 4.640 -0.003 0.000 0.201 218 D C 1.133 177.327 176.300 -0.176 0.000 0.972 218 D CA 1.492 55.411 54.000 -0.134 0.000 0.835 218 D CB 0.125 40.850 40.800 -0.124 0.000 0.966 218 D HN 0.752 nan 8.370 nan 0.000 0.476 219 E N -1.899 118.158 120.200 -0.239 0.000 2.473 219 E HA 0.091 4.439 4.350 -0.003 0.000 0.204 219 E C -0.277 175.895 176.600 -0.712 0.000 0.994 219 E CA -0.047 56.092 56.400 -0.435 0.000 0.945 219 E CB 0.968 30.392 29.700 -0.461 0.000 0.990 219 E HN 0.244 nan 8.360 nan 0.000 0.493 220 Y N -0.559 119.670 120.300 -0.119 0.000 2.655 220 Y HA 0.354 4.902 4.550 -0.003 0.000 0.336 220 Y C -0.445 175.388 175.900 -0.113 0.000 1.154 220 Y CA -1.167 56.880 58.100 -0.088 0.000 1.055 220 Y CB 1.439 39.841 38.460 -0.096 0.000 1.295 220 Y HN -0.160 nan 8.280 nan 0.000 0.465 221 I N 2.646 123.296 120.570 0.133 0.000 2.557 221 I HA 0.280 4.448 4.170 -0.003 0.000 0.277 221 I C 0.447 176.548 176.117 -0.026 0.000 1.106 221 I CA -0.390 60.932 61.300 0.037 0.000 1.180 221 I CB 0.210 38.296 38.000 0.143 0.000 1.392 221 I HN 0.758 nan 8.210 nan 0.000 0.506 222 M N 3.581 123.054 119.600 -0.212 0.000 2.252 222 M HA 0.333 4.811 4.480 -0.003 0.000 0.348 222 M C 0.880 177.089 176.300 -0.151 0.000 1.334 222 M CA 0.482 55.633 55.300 -0.248 0.000 1.071 222 M CB -0.454 31.840 32.600 -0.509 0.000 1.763 222 M HN 0.722 nan 8.290 nan 0.000 0.452 223 S N 1.500 117.180 115.700 -0.033 0.000 4.057 223 S HA 0.859 5.327 4.470 -0.003 0.000 0.197 223 S C 1.142 175.781 174.600 0.066 0.000 1.154 223 S CA 0.407 58.627 58.200 0.035 0.000 1.556 223 S CB -0.377 62.864 63.200 0.069 0.000 1.405 223 S HN 1.649 nan 8.310 nan 0.000 0.786 224 K N 0.709 121.138 120.400 0.048 0.000 2.476 224 K HA 0.625 4.943 4.320 -0.003 0.000 0.263 224 K C 0.530 177.161 176.600 0.052 0.000 1.086 224 K CA 0.515 56.834 56.287 0.053 0.000 0.880 224 K CB -1.693 30.833 32.500 0.043 0.000 1.128 224 K HN 1.403 nan 8.250 nan 0.000 0.497 225 T N -0.105 114.477 114.554 0.046 0.000 2.861 225 T HA 0.654 5.002 4.350 -0.003 0.000 0.287 225 T C -0.028 174.692 174.700 0.033 0.000 1.003 225 T CA -0.680 61.447 62.100 0.045 0.000 0.977 225 T CB 0.353 69.250 68.868 0.048 0.000 0.996 225 T HN 0.494 nan 8.240 nan 0.000 0.448 233 E N -1.084 119.130 120.200 0.023 0.000 2.277 233 E HA 0.698 5.046 4.350 -0.003 0.000 0.274 233 E C -0.473 176.152 176.600 0.042 0.000 1.022 233 E CA -0.645 55.771 56.400 0.026 0.000 0.853 233 E CB 1.849 31.563 29.700 0.023 0.000 1.086 233 E HN 1.091 nan 8.360 nan 0.000 0.397 234 V N 0.891 120.831 119.914 0.044 0.000 2.667 234 V HA 0.851 4.969 4.120 -0.003 0.000 0.308 234 V C 0.602 176.730 176.094 0.055 0.000 1.048 234 V CA -0.324 62.010 62.300 0.057 0.000 0.928 234 V CB 1.364 33.217 31.823 0.050 0.000 1.004 234 V HN 1.116 nan 8.190 nan 0.000 0.444 235 K N 2.485 122.929 120.400 0.072 0.000 2.166 235 K HA 0.870 5.187 4.320 -0.003 0.000 0.245 235 K C -0.980 175.622 176.600 0.004 0.000 0.967 235 K CA -0.655 55.667 56.287 0.060 0.000 0.863 235 K CB 1.604 34.175 32.500 0.118 0.000 1.107 235 K HN 0.641 nan 8.250 nan 0.000 0.436 236 L N 0.612 121.812 121.223 -0.039 0.000 2.325 236 L HA 0.876 5.213 4.340 -0.003 0.000 0.279 236 L C 0.025 176.773 176.870 -0.203 0.000 1.054 236 L CA -0.346 54.411 54.840 -0.139 0.000 0.804 236 L CB 1.535 43.493 42.059 -0.169 0.000 1.200 236 L HN 1.070 nan 8.230 nan 0.000 0.436 237 A N 3.514 126.148 122.820 -0.309 0.000 2.587 237 A HA 0.744 5.061 4.320 -0.003 0.000 0.293 237 A C -1.680 175.686 177.584 -0.363 0.000 1.087 237 A CA -0.492 51.379 52.037 -0.276 0.000 0.692 237 A CB 0.806 19.717 19.000 -0.149 0.000 1.291 237 A HN 0.543 nan 8.150 nan 0.000 0.407 238 F N 0.749 120.744 119.950 0.074 0.000 2.436 238 F HA 0.552 5.077 4.527 -0.003 0.000 0.340 238 F C 1.161 177.083 175.800 0.203 0.000 1.113 238 F CA 0.173 58.234 58.000 0.103 0.000 1.022 238 F CB 1.672 40.701 39.000 0.047 0.000 1.128 238 F HN 0.825 nan 8.300 nan 0.000 0.466 239 E N 3.052 123.495 120.200 0.405 0.000 2.491 239 E HA -0.007 4.341 4.350 -0.003 0.000 0.250 239 E C 1.057 177.704 176.600 0.079 0.000 1.061 239 E CA -0.342 56.237 56.400 0.298 0.000 0.942 239 E CB -0.062 29.791 29.700 0.256 0.000 0.957 239 E HN 0.755 nan 8.360 nan 0.000 0.480 240 R N 1.283 121.724 120.500 -0.099 0.000 2.343 240 R HA 0.014 4.352 4.340 -0.003 0.000 0.202 240 R C 1.757 178.001 176.300 -0.093 0.000 1.023 240 R CA 1.408 57.453 56.100 -0.092 0.000 1.084 240 R CB -0.289 29.919 30.300 -0.154 0.000 0.956 240 R HN 0.516 nan 8.270 nan 0.000 0.478 241 K N -1.127 119.227 120.400 -0.077 0.000 2.511 241 K HA 0.027 4.345 4.320 -0.003 0.000 0.206 241 K C 1.308 177.898 176.600 -0.016 0.000 1.333 241 K CA 0.617 56.871 56.287 -0.055 0.000 0.957 241 K CB 0.359 32.817 32.500 -0.070 0.000 1.172 241 K HN 0.366 nan 8.250 nan 0.000 0.547 242 T N -4.872 109.690 114.554 0.013 0.000 2.975 242 T HA 0.171 4.519 4.350 -0.003 0.000 0.257 242 T C 1.245 175.973 174.700 0.046 0.000 1.003 242 T CA 0.843 62.962 62.100 0.032 0.000 0.932 242 T CB -0.551 68.347 68.868 0.051 0.000 1.087 242 T HN 0.739 nan 8.240 nan 0.000 0.512 243 C N 1.030 120.366 119.300 0.061 0.000 4.400 243 C HA -0.012 4.446 4.460 -0.003 0.000 0.275 243 C C 1.040 176.119 174.990 0.147 0.000 1.391 243 C CA 0.771 59.828 59.018 0.064 0.000 1.816 243 C CB -2.820 24.915 27.740 -0.009 0.000 1.404 243 C HN 1.107 nan 8.230 nan 0.000 0.754 244 K N 0.167 120.670 120.400 0.171 0.000 2.174 244 K HA 0.719 5.037 4.320 -0.003 0.000 0.275 244 K C -0.070 176.684 176.600 0.257 0.000 1.015 244 K CA 0.721 57.120 56.287 0.187 0.000 0.933 244 K CB 0.394 32.968 32.500 0.123 0.000 1.025 244 K HN 1.065 nan 8.250 nan 0.000 0.463 245 K N 0.351 120.880 120.400 0.216 0.000 2.144 245 K HA 0.773 5.090 4.320 -0.003 0.000 0.270 245 K C 0.162 176.745 176.600 -0.028 0.000 1.005 245 K CA 0.065 56.372 56.287 0.033 0.000 0.932 245 K CB 0.746 33.211 32.500 -0.058 0.000 1.021 245 K HN 1.774 nan 8.250 nan 0.000 0.462 246 V N -3.168 116.673 119.914 -0.121 0.000 3.216 246 V HA 0.912 5.030 4.120 -0.003 0.000 0.302 246 V C -0.433 175.578 176.094 -0.139 0.000 1.286 246 V CA -0.940 61.304 62.300 -0.092 0.000 1.048 246 V CB 1.454 33.239 31.823 -0.063 0.000 1.081 246 V HN 1.453 nan 8.190 nan 0.000 0.442 247 A N 2.257 125.024 122.820 -0.089 0.000 2.317 247 A HA 0.936 5.254 4.320 -0.003 0.000 0.327 247 A C -0.637 176.918 177.584 -0.048 0.000 1.178 247 A CA -0.709 51.287 52.037 -0.068 0.000 0.817 247 A CB 0.762 19.745 19.000 -0.028 0.000 1.189 247 A HN 0.922 nan 8.150 nan 0.000 0.489 248 I N 1.944 122.499 120.570 -0.025 0.000 2.406 248 I HA 0.445 4.613 4.170 -0.003 0.000 0.290 248 I C 0.802 176.983 176.117 0.107 0.000 0.999 248 I CA -0.764 60.555 61.300 0.032 0.000 1.124 248 I CB 1.632 39.648 38.000 0.027 0.000 1.289 248 I HN 0.755 nan 8.210 nan 0.000 0.441 249 K N 6.926 127.394 120.400 0.113 0.000 2.382 249 K HA 0.637 4.955 4.320 -0.003 0.000 0.275 249 K C -0.669 176.006 176.600 0.126 0.000 1.009 249 K CA 0.356 56.707 56.287 0.106 0.000 0.970 249 K CB 0.566 33.119 32.500 0.088 0.000 0.934 249 K HN 0.643 nan 8.250 nan 0.000 0.479 270 V N -0.335 119.460 119.914 -0.199 0.000 3.174 270 V HA 0.237 4.355 4.120 -0.003 0.000 0.254 270 V C 1.972 177.919 176.094 -0.245 0.000 1.120 270 V CA 1.714 63.834 62.300 -0.300 0.000 1.114 270 V CB 0.170 31.672 31.823 -0.534 0.000 0.756 270 V HN 0.408 nan 8.190 nan 0.000 0.467 271 E N 0.439 120.540 120.200 -0.165 0.000 2.208 271 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 271 E C 2.240 178.785 176.600 -0.090 0.000 0.988 271 E CA 1.462 57.798 56.400 -0.106 0.000 0.828 271 E CB -0.179 29.479 29.700 -0.070 0.000 0.763 271 E HN 0.717 nan 8.360 nan 0.000 0.478 272 T N 1.319 115.817 114.554 -0.094 0.000 2.607 272 T HA -0.237 4.111 4.350 -0.003 0.000 0.267 272 T C 1.859 176.517 174.700 -0.070 0.000 1.049 272 T CA 1.887 63.940 62.100 -0.077 0.000 1.162 272 T CB -0.263 68.559 68.868 -0.076 0.000 0.863 272 T HN 0.326 nan 8.240 nan 0.000 0.424 273 E N 0.636 120.796 120.200 -0.066 0.000 2.058 273 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 273 E C 2.549 179.118 176.600 -0.050 0.000 0.997 273 E CA 1.614 57.997 56.400 -0.028 0.000 0.801 273 E CB -0.425 29.272 29.700 -0.006 0.000 0.746 273 E HN 0.525 nan 8.360 nan 0.000 0.450 274 I N 1.018 121.552 120.570 -0.059 0.000 2.208 274 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 274 I C 2.473 178.552 176.117 -0.064 0.000 1.097 274 I CA 2.888 64.157 61.300 -0.051 0.000 1.363 274 I CB -2.166 35.809 38.000 -0.042 0.000 1.051 274 I HN 0.515 nan 8.210 nan 0.000 0.413 275 E N 0.387 120.546 120.200 -0.068 0.000 2.106 275 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 275 E C 2.037 178.582 176.600 -0.092 0.000 0.984 275 E CA 1.513 57.871 56.400 -0.070 0.000 0.806 275 E CB -0.709 28.953 29.700 -0.062 0.000 0.750 275 E HN 0.838 nan 8.360 nan 0.000 0.458 276 I N 0.203 120.703 120.570 -0.117 0.000 2.339 276 I HA -0.049 4.119 4.170 -0.003 0.000 0.245 276 I C 3.190 179.149 176.117 -0.262 0.000 1.096 276 I CA 1.012 62.204 61.300 -0.181 0.000 1.408 276 I CB -0.421 37.462 38.000 -0.195 0.000 1.092 276 I HN 0.372 nan 8.210 nan 0.000 0.423 277 L N 1.194 122.263 121.223 -0.257 0.000 2.261 277 L HA -0.184 4.154 4.340 -0.003 0.000 0.216 277 L C 2.781 179.565 176.870 -0.143 0.000 1.114 277 L CA 2.649 57.341 54.840 -0.247 0.000 0.777 277 L CB -2.369 39.626 42.059 -0.107 0.000 0.910 277 L HN 0.452 nan 8.230 nan 0.000 0.440 278 K N -0.042 120.291 120.400 -0.111 0.000 2.186 278 K HA 0.162 4.480 4.320 -0.003 0.000 0.202 278 K C 2.522 179.084 176.600 -0.064 0.000 1.052 278 K CA 1.614 57.857 56.287 -0.073 0.000 0.965 278 K CB -0.989 31.474 32.500 -0.062 0.000 0.746 278 K HN 0.816 nan 8.250 nan 0.000 0.457 279 K N -0.039 120.310 120.400 -0.085 0.000 2.305 279 K HA 0.578 4.896 4.320 -0.003 0.000 0.199 279 K C 1.471 178.056 176.600 -0.026 0.000 1.047 279 K CA 0.796 57.049 56.287 -0.058 0.000 0.976 279 K CB -1.291 31.161 32.500 -0.080 0.000 0.765 279 K HN 0.909 nan 8.250 nan 0.000 0.474 280 L N 2.058 123.234 121.223 -0.078 0.000 2.562 280 L HA 0.510 4.848 4.340 -0.003 0.000 0.271 280 L C 0.270 177.181 176.870 0.068 0.000 1.167 280 L CA 0.233 55.066 54.840 -0.011 0.000 0.917 280 L CB -0.568 41.388 42.059 -0.173 0.000 1.187 280 L HN 0.573 nan 8.230 nan 0.000 0.482 281 N N 1.547 120.349 118.700 0.170 0.000 2.697 281 N HA 0.235 4.973 4.740 -0.003 0.000 0.253 281 N C -1.049 174.441 175.510 -0.032 0.000 1.604 281 N CA -0.325 52.770 53.050 0.074 0.000 0.772 281 N CB 0.067 38.597 38.487 0.073 0.000 1.267 281 N HN 0.933 nan 8.380 nan 0.000 0.510 282 H N 0.595 119.560 119.070 -0.174 0.000 2.974 282 H HA 0.374 4.928 4.556 -0.003 0.000 0.366 282 H C -2.193 173.056 175.328 -0.131 0.000 1.155 282 H CA -1.290 54.561 56.048 -0.329 0.000 1.186 282 H CB 2.460 31.816 29.762 -0.676 0.000 1.799 282 H HN 0.012 nan 8.280 nan 0.000 0.541 283 P HA -0.131 nan 4.420 nan 0.000 0.214 283 P C 0.909 178.263 177.300 0.090 0.000 1.169 283 P CA 1.504 64.488 63.100 -0.193 0.000 0.908 283 P CB 0.048 31.569 31.700 -0.300 0.000 0.791 284 C N -0.282 119.229 119.300 0.352 0.000 2.399 284 C HA 0.251 4.709 4.460 -0.003 0.000 0.348 284 C C 0.914 176.054 174.990 0.250 0.000 1.318 284 C CA -0.118 59.074 59.018 0.291 0.000 1.621 284 C CB -2.472 25.421 27.740 0.255 0.000 1.683 284 C HN 0.122 nan 8.230 nan 0.000 0.595 285 I N 0.000 120.730 120.570 0.266 0.000 2.656 285 I HA 0.368 4.536 4.170 -0.003 0.000 0.292 285 I C 0.350 176.590 176.117 0.204 0.000 1.144 285 I CA -0.601 60.857 61.300 0.263 0.000 1.038 285 I CB 1.192 39.374 38.000 0.303 0.000 1.244 285 I HN -0.009 nan 8.210 nan 0.000 0.420 286 I N 2.722 123.435 120.570 0.238 0.000 2.906 286 I HA 0.365 4.533 4.170 -0.003 0.000 0.302 286 I C 0.540 176.726 176.117 0.115 0.000 1.220 286 I CA 0.204 61.608 61.300 0.174 0.000 1.441 286 I CB -0.918 37.215 38.000 0.221 0.000 1.336 286 I HN 0.717 nan 8.210 nan 0.000 0.565 287 K N 6.183 126.627 120.400 0.073 0.000 2.244 287 K HA 0.779 5.097 4.320 -0.003 0.000 0.260 287 K C -0.617 176.001 176.600 0.030 0.000 0.951 287 K CA -0.566 55.745 56.287 0.040 0.000 0.826 287 K CB 1.576 34.093 32.500 0.028 0.000 1.108 287 K HN 1.445 nan 8.250 nan 0.000 0.433 288 I N 2.181 122.759 120.570 0.013 0.000 2.519 288 I HA 0.459 4.627 4.170 -0.003 0.000 0.287 288 I C 1.280 177.402 176.117 0.007 0.000 1.047 288 I CA 0.694 61.999 61.300 0.007 0.000 1.381 288 I CB 1.699 39.693 38.000 -0.011 0.000 1.417 288 I HN 0.807 nan 8.210 nan 0.000 0.540 289 K N 4.279 124.687 120.400 0.014 0.000 2.313 289 K HA 0.496 4.813 4.320 -0.003 0.000 0.197 289 K C 0.561 177.179 176.600 0.030 0.000 1.061 289 K CA 1.135 57.441 56.287 0.032 0.000 0.980 289 K CB -1.234 31.299 32.500 0.056 0.000 0.888 289 K HN 0.996 nan 8.250 nan 0.000 0.502 290 N N -2.712 115.989 118.700 0.002 0.000 3.127 290 N HA 0.593 5.331 4.740 -0.003 0.000 0.239 290 N C -0.927 174.468 175.510 -0.193 0.000 1.407 290 N CA -0.304 52.696 53.050 -0.083 0.000 0.891 290 N CB 0.423 38.943 38.487 0.055 0.000 1.447 290 N HN 0.996 nan 8.380 nan 0.000 0.507 291 F N 0.113 119.761 119.950 -0.504 0.000 2.576 291 F HA 0.968 5.493 4.527 -0.003 0.000 0.313 291 F C -1.475 173.815 175.800 -0.851 0.000 1.078 291 F CA -1.482 56.269 58.000 -0.415 0.000 0.921 291 F CB 1.013 39.890 39.000 -0.204 0.000 1.232 291 F HN 0.722 nan 8.300 nan 0.000 0.459 292 F N 1.040 121.071 119.950 0.135 0.000 2.605 292 F HA 0.560 5.085 4.527 -0.003 0.000 0.320 292 F C 0.008 175.920 175.800 0.186 0.000 1.159 292 F CA -0.227 57.864 58.000 0.152 0.000 0.999 292 F CB 1.424 40.521 39.000 0.162 0.000 1.258 292 F HN 1.014 nan 8.300 nan 0.000 0.464 293 D N 1.469 122.044 120.400 0.293 0.000 2.494 293 D HA 0.873 5.511 4.640 -0.003 0.000 0.256 293 D C 0.472 176.852 176.300 0.134 0.000 1.197 293 D CA -0.210 53.914 54.000 0.206 0.000 1.096 293 D CB 0.410 41.312 40.800 0.169 0.000 1.191 293 D HN 1.551 nan 8.370 nan 0.000 0.608 294 A N -4.010 118.835 122.820 0.042 0.000 5.100 294 A HA 0.368 4.686 4.320 -0.003 0.000 0.533 294 A C 1.826 179.337 177.584 -0.122 0.000 1.142 294 A CA 2.519 54.544 52.037 -0.021 0.000 0.463 294 A CB -1.878 17.148 19.000 0.044 0.000 3.021 294 A HN 2.832 nan 8.150 nan 0.000 0.487 295 E N -0.607 119.524 120.200 -0.115 0.000 3.383 295 E HA -0.289 4.059 4.350 -0.003 0.000 0.447 295 E C 0.329 176.719 176.600 -0.349 0.000 1.596 295 E CA 3.060 59.378 56.400 -0.136 0.000 1.229 295 E CB -1.686 28.010 29.700 -0.006 0.000 1.375 295 E HN 2.182 nan 8.360 nan 0.000 0.443 296 D N -0.969 119.200 120.400 -0.385 0.000 2.392 296 D HA 0.649 5.287 4.640 -0.003 0.000 0.246 296 D C -0.676 175.038 176.300 -0.978 0.000 1.013 296 D CA -0.241 53.312 54.000 -0.745 0.000 0.993 296 D CB 0.773 41.270 40.800 -0.503 0.000 1.219 296 D HN 0.477 nan 8.370 nan 0.000 0.538 297 Y N 0.469 120.452 120.300 -0.528 0.000 2.327 297 Y HA 0.363 4.911 4.550 -0.003 0.000 0.336 297 Y C -0.432 175.162 175.900 -0.509 0.000 1.035 297 Y CA -0.452 57.422 58.100 -0.376 0.000 1.165 297 Y CB 0.502 38.856 38.460 -0.177 0.000 1.181 297 Y HN 0.113 nan 8.280 nan 0.000 0.494 298 Y N 2.902 123.323 120.300 0.203 0.000 2.326 298 Y HA 0.686 5.234 4.550 -0.003 0.000 0.329 298 Y C 0.030 176.022 175.900 0.154 0.000 0.973 298 Y CA -1.072 57.127 58.100 0.166 0.000 1.162 298 Y CB 1.309 39.873 38.460 0.174 0.000 1.147 298 Y HN 0.523 nan 8.280 nan 0.000 0.456 299 I N 3.174 123.882 120.570 0.229 0.000 2.420 299 I HA 0.613 4.781 4.170 -0.003 0.000 0.282 299 I C -1.208 174.964 176.117 0.090 0.000 1.019 299 I CA -1.046 60.333 61.300 0.133 0.000 1.130 299 I CB 1.257 39.307 38.000 0.083 0.000 1.262 299 I HN 0.505 nan 8.210 nan 0.000 0.454 300 V N 7.259 127.206 119.914 0.054 0.000 2.432 300 V HA 0.818 4.936 4.120 -0.003 0.000 0.275 300 V C -0.340 175.745 176.094 -0.015 0.000 1.043 300 V CA -0.172 62.109 62.300 -0.031 0.000 0.925 300 V CB 0.970 32.683 31.823 -0.182 0.000 0.985 300 V HN 0.752 nan 8.190 nan 0.000 0.466 301 L N 5.179 126.396 121.223 -0.010 0.000 2.354 301 L HA 0.595 4.933 4.340 -0.003 0.000 0.264 301 L C -0.255 176.618 176.870 0.005 0.000 1.008 301 L CA -0.944 53.903 54.840 0.011 0.000 0.819 301 L CB 1.749 43.830 42.059 0.036 0.000 1.339 301 L HN 0.740 nan 8.230 nan 0.000 0.420 302 E N 1.358 121.569 120.200 0.018 0.000 2.585 302 E HA 0.141 4.489 4.350 -0.003 0.000 0.252 302 E C -0.361 176.248 176.600 0.016 0.000 0.981 302 E CA 0.170 56.582 56.400 0.020 0.000 0.943 302 E CB 0.029 29.745 29.700 0.026 0.000 0.923 302 E HN 0.507 nan 8.360 nan 0.000 0.486 303 L N 3.518 124.744 121.223 0.005 0.000 2.453 303 L HA 0.143 4.480 4.340 -0.003 0.000 0.272 303 L C -0.335 176.542 176.870 0.012 0.000 1.182 303 L CA -0.202 54.638 54.840 -0.000 0.000 0.858 303 L CB 0.433 42.478 42.059 -0.023 0.000 1.120 303 L HN 0.601 nan 8.230 nan 0.000 0.474 304 M N 4.414 124.023 119.600 0.016 0.000 2.080 304 M HA 0.182 4.660 4.480 -0.003 0.000 0.350 304 M C 1.049 177.360 176.300 0.019 0.000 1.173 304 M CA 0.160 55.472 55.300 0.020 0.000 1.052 304 M CB 0.854 33.468 32.600 0.023 0.000 1.577 304 M HN 0.868 nan 8.290 nan 0.000 0.455 305 E N 3.205 123.418 120.200 0.021 0.000 2.107 305 E HA -0.008 4.340 4.350 -0.003 0.000 0.191 305 E C 1.845 178.463 176.600 0.030 0.000 0.982 305 E CA 1.420 57.836 56.400 0.026 0.000 0.809 305 E CB -0.843 28.875 29.700 0.030 0.000 0.756 305 E HN 0.962 nan 8.360 nan 0.000 0.459 306 G N 0.029 108.845 108.800 0.027 0.000 2.485 306 G HA2 0.189 4.147 3.960 -0.003 0.000 0.221 306 G HA3 0.189 4.147 3.960 -0.003 0.000 0.221 306 G C 1.455 176.380 174.900 0.041 0.000 1.115 306 G CA 1.359 46.478 45.100 0.032 0.000 0.751 306 G HN 1.595 nan 8.290 nan 0.000 0.567 307 G N -0.388 108.435 108.800 0.039 0.000 2.542 307 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.235 307 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.235 307 G C -0.302 174.634 174.900 0.060 0.000 1.286 307 G CA -0.033 45.097 45.100 0.051 0.000 0.904 307 G HN 0.575 nan 8.290 nan 0.000 0.577 308 E N 0.130 120.384 120.200 0.090 0.000 2.313 308 E HA 0.406 4.754 4.350 -0.003 0.000 0.276 308 E C 1.384 178.069 176.600 0.141 0.000 1.031 308 E CA -0.370 56.102 56.400 0.119 0.000 0.857 308 E CB 1.711 31.513 29.700 0.170 0.000 1.040 308 E HN 0.566 nan 8.360 nan 0.000 0.408 309 L N 4.257 125.559 121.223 0.132 0.000 2.127 309 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 309 L C 1.685 178.661 176.870 0.177 0.000 1.089 309 L CA 1.581 56.513 54.840 0.154 0.000 0.757 309 L CB -0.496 41.651 42.059 0.147 0.000 0.899 309 L HN 0.699 nan 8.230 nan 0.000 0.434 310 F N 0.928 120.908 119.950 0.050 0.000 2.015 310 F HA -0.352 4.173 4.527 -0.004 0.000 0.297 310 F C 2.239 178.063 175.800 0.040 0.000 1.141 310 F CA 2.370 60.395 58.000 0.040 0.000 1.192 310 F CB -0.747 38.270 39.000 0.029 0.000 0.957 310 F HN 0.211 nan 8.300 nan 0.000 0.491 311 D N 0.399 120.893 120.400 0.156 0.000 2.200 311 D HA -0.279 4.359 4.640 -0.003 0.000 0.192 311 D C 2.284 178.537 176.300 -0.079 0.000 1.008 311 D CA 2.530 56.543 54.000 0.021 0.000 0.872 311 D CB -0.567 40.307 40.800 0.124 0.000 0.923 311 D HN 0.513 nan 8.370 nan 0.000 0.447 312 K N 0.331 120.721 120.400 -0.017 0.000 2.366 312 K HA 0.094 4.412 4.320 -0.003 0.000 0.198 312 K C 1.645 178.205 176.600 -0.067 0.000 1.044 312 K CA 1.118 57.401 56.287 -0.006 0.000 0.973 312 K CB -0.293 32.258 32.500 0.085 0.000 0.767 312 K HN 0.301 nan 8.250 nan 0.000 0.475 313 V N -2.433 117.398 119.914 -0.138 0.000 2.841 313 V HA 0.458 4.576 4.120 -0.003 0.000 0.363 313 V C -0.052 175.882 176.094 -0.265 0.000 1.330 313 V CA -0.783 61.422 62.300 -0.159 0.000 1.207 313 V CB -0.232 31.535 31.823 -0.095 0.000 1.318 313 V HN 0.007 nan 8.190 nan 0.000 0.603 314 V N -0.160 119.536 119.914 -0.362 0.000 3.267 314 V HA 0.893 5.011 4.120 -0.003 0.000 0.317 314 V C 1.716 177.683 176.094 -0.212 0.000 1.131 314 V CA 0.098 62.156 62.300 -0.403 0.000 1.031 314 V CB 0.952 32.367 31.823 -0.680 0.000 1.159 314 V HN 0.917 nan 8.190 nan 0.000 0.454 315 G N 1.513 110.221 108.800 -0.155 0.000 2.258 315 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.274 315 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.274 315 G C 0.315 175.160 174.900 -0.092 0.000 1.021 315 G CA 0.469 45.511 45.100 -0.097 0.000 0.798 315 G HN 1.010 nan 8.290 nan 0.000 0.507 316 N N -2.819 115.823 118.700 -0.098 0.000 2.705 316 N HA -0.273 4.465 4.740 -0.003 0.000 0.255 316 N C 1.346 176.796 175.510 -0.100 0.000 1.008 316 N CA 1.835 54.833 53.050 -0.086 0.000 0.742 316 N CB -1.324 37.124 38.487 -0.066 0.000 0.906 316 N HN 1.274 nan 8.380 nan 0.000 0.541 317 K N 0.344 120.676 120.400 -0.112 0.000 2.379 317 K HA 0.087 4.405 4.320 -0.003 0.000 0.194 317 K C 1.012 177.541 176.600 -0.119 0.000 1.031 317 K CA 1.132 57.355 56.287 -0.106 0.000 1.037 317 K CB 0.218 32.658 32.500 -0.100 0.000 0.824 317 K HN 0.581 nan 8.250 nan 0.000 0.516 318 R N -3.120 117.296 120.500 -0.139 0.000 3.724 318 R HA -0.095 4.243 4.340 -0.003 0.000 0.538 318 R C -0.751 175.458 176.300 -0.153 0.000 0.241 318 R CA 1.118 57.117 56.100 -0.169 0.000 1.673 318 R CB -1.738 28.446 30.300 -0.193 0.000 1.001 318 R HN 1.075 nan 8.270 nan 0.000 0.567 319 L N -1.647 119.473 121.223 -0.171 0.000 2.582 319 L HA 0.764 5.102 4.340 -0.003 0.000 0.257 319 L C 0.350 177.126 176.870 -0.156 0.000 0.974 319 L CA -0.150 54.591 54.840 -0.166 0.000 0.851 319 L CB 0.434 42.373 42.059 -0.200 0.000 1.424 319 L HN 1.138 nan 8.230 nan 0.000 0.412 320 K N 0.436 120.753 120.400 -0.139 0.000 2.380 320 K HA 0.583 4.901 4.320 -0.003 0.000 0.267 320 K C 1.355 177.914 176.600 -0.067 0.000 0.990 320 K CA 1.222 57.450 56.287 -0.098 0.000 0.946 320 K CB -0.402 32.049 32.500 -0.082 0.000 0.937 320 K HN 2.337 nan 8.250 nan 0.000 0.491 321 E N 0.998 121.195 120.200 -0.004 0.000 2.070 321 E HA -0.121 4.227 4.350 -0.003 0.000 0.197 321 E C 2.517 179.171 176.600 0.090 0.000 1.004 321 E CA 2.684 59.156 56.400 0.120 0.000 0.805 321 E CB -1.054 28.747 29.700 0.167 0.000 0.744 321 E HN 1.248 nan 8.360 nan 0.000 0.451 322 A N 0.469 123.289 122.820 0.001 0.000 1.865 322 A HA 0.008 4.326 4.320 -0.003 0.000 0.217 322 A C 2.941 180.479 177.584 -0.077 0.000 1.191 322 A CA 3.722 55.730 52.037 -0.048 0.000 0.623 322 A CB -1.572 17.403 19.000 -0.041 0.000 0.826 322 A HN 0.854 nan 8.150 nan 0.000 0.444 323 T N -1.103 113.366 114.554 -0.142 0.000 2.624 323 T HA -0.308 4.040 4.350 -0.003 0.000 0.268 323 T C 2.044 176.516 174.700 -0.379 0.000 1.041 323 T CA 2.299 64.178 62.100 -0.367 0.000 1.159 323 T CB -1.252 67.313 68.868 -0.504 0.000 0.863 323 T HN 0.480 nan 8.240 nan 0.000 0.434 324 C N 1.197 120.398 119.300 -0.164 0.000 2.418 324 C HA 0.130 4.588 4.460 -0.003 0.000 0.280 324 C C 3.467 178.575 174.990 0.196 0.000 1.223 324 C CA 2.335 61.398 59.018 0.074 0.000 1.736 324 C CB -1.041 26.825 27.740 0.210 0.000 2.056 324 C HN 0.831 nan 8.230 nan 0.000 0.459 325 K N 0.230 120.641 120.400 0.018 0.000 2.052 325 K HA -0.257 4.061 4.320 -0.003 0.000 0.215 325 K C 1.800 178.346 176.600 -0.090 0.000 1.053 325 K CA 2.235 58.273 56.287 -0.415 0.000 0.934 325 K CB -1.367 30.682 32.500 -0.752 0.000 0.717 325 K HN 0.465 nan 8.250 nan 0.000 0.450 326 L N -0.536 120.679 121.223 -0.014 0.000 1.970 326 L HA -0.078 4.260 4.340 -0.003 0.000 0.212 326 L C 2.519 179.554 176.870 0.275 0.000 1.071 326 L CA 1.904 56.803 54.840 0.100 0.000 0.751 326 L CB -0.677 41.473 42.059 0.152 0.000 0.889 326 L HN 0.560 nan 8.230 nan 0.000 0.432 327 Y N -0.757 119.595 120.300 0.087 0.000 1.979 327 Y HA -0.339 4.208 4.550 -0.004 0.000 0.262 327 Y C 2.542 178.521 175.900 0.131 0.000 1.142 327 Y CA 1.947 60.113 58.100 0.110 0.000 1.096 327 Y CB -1.630 36.907 38.460 0.129 0.000 0.958 327 Y HN 0.250 nan 8.280 nan 0.000 0.484 328 F N -0.439 119.658 119.950 0.245 0.000 2.115 328 F HA -0.365 4.160 4.527 -0.003 0.000 0.300 328 F C 2.529 178.377 175.800 0.079 0.000 1.092 328 F CA 1.774 59.866 58.000 0.153 0.000 1.245 328 F CB -1.120 38.011 39.000 0.217 0.000 0.995 328 F HN 0.189 nan 8.300 nan 0.000 0.481 329 Y N 1.302 121.604 120.300 0.003 0.000 2.102 329 Y HA -0.372 4.175 4.550 -0.004 0.000 0.280 329 Y C 2.434 178.168 175.900 -0.276 0.000 1.178 329 Y CA 2.546 60.542 58.100 -0.172 0.000 1.146 329 Y CB -0.886 37.439 38.460 -0.225 0.000 0.968 329 Y HN 0.306 nan 8.280 nan 0.000 0.504 330 Q N -0.518 119.105 119.800 -0.294 0.000 2.084 330 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 330 Q C 2.338 178.161 176.000 -0.296 0.000 0.978 330 Q CA 1.948 57.538 55.803 -0.355 0.000 0.844 330 Q CB -0.294 28.361 28.738 -0.138 0.000 0.898 330 Q HN 0.573 nan 8.270 nan 0.000 0.426 331 M N 0.571 120.009 119.600 -0.270 0.000 2.082 331 M HA -0.223 4.255 4.480 -0.003 0.000 0.258 331 M C 2.208 178.267 176.300 -0.401 0.000 1.069 331 M CA 1.587 56.706 55.300 -0.302 0.000 1.102 331 M CB -0.613 31.787 32.600 -0.335 0.000 1.336 331 M HN 0.190 nan 8.290 nan 0.000 0.404 332 L N 0.120 121.006 121.223 -0.563 0.000 2.079 332 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 332 L C 2.404 179.053 176.870 -0.368 0.000 1.081 332 L CA 1.144 55.691 54.840 -0.488 0.000 0.752 332 L CB -0.727 41.049 42.059 -0.471 0.000 0.896 332 L HN 0.338 nan 8.230 nan 0.000 0.433 333 L N -0.822 120.153 121.223 -0.414 0.000 2.027 333 L HA -0.181 4.157 4.340 -0.003 0.000 0.206 333 L C 2.897 179.602 176.870 -0.274 0.000 1.074 333 L CA 1.160 55.820 54.840 -0.300 0.000 0.745 333 L CB -0.846 41.051 42.059 -0.269 0.000 0.898 333 L HN 0.254 nan 8.230 nan 0.000 0.433 334 A N 0.344 122.989 122.820 -0.290 0.000 1.845 334 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 334 A C 2.462 179.986 177.584 -0.100 0.000 1.195 334 A CA 2.223 54.104 52.037 -0.260 0.000 0.616 334 A CB -1.364 17.567 19.000 -0.114 0.000 0.832 334 A HN 0.237 nan 8.150 nan 0.000 0.443 335 V N -1.064 118.770 119.914 -0.134 0.000 2.380 335 V HA -0.208 3.910 4.120 -0.003 0.000 0.251 335 V C 2.731 178.676 176.094 -0.249 0.000 1.063 335 V CA 3.866 66.080 62.300 -0.144 0.000 1.055 335 V CB -1.742 29.938 31.823 -0.239 0.000 0.657 335 V HN 0.737 nan 8.190 nan 0.000 0.455 336 Q N -1.227 118.445 119.800 -0.213 0.000 2.016 336 Q HA -0.276 4.062 4.340 -0.003 0.000 0.200 336 Q C 2.237 178.232 176.000 -0.008 0.000 0.978 336 Q CA 1.721 57.436 55.803 -0.146 0.000 0.833 336 Q CB -1.189 27.487 28.738 -0.102 0.000 0.895 336 Q HN 1.061 nan 8.270 nan 0.000 0.427 337 Y N 1.004 121.229 120.300 -0.125 0.000 2.256 337 Y HA -0.150 4.398 4.550 -0.004 0.000 0.288 337 Y C 1.973 177.875 175.900 0.004 0.000 1.155 337 Y CA 1.821 59.873 58.100 -0.080 0.000 1.203 337 Y CB -0.176 38.149 38.460 -0.226 0.000 0.980 337 Y HN 0.287 nan 8.280 nan 0.000 0.530 338 L N -1.130 120.074 121.223 -0.031 0.000 1.988 338 L HA -0.238 4.100 4.340 -0.003 0.000 0.207 338 L C 2.436 179.342 176.870 0.059 0.000 1.071 338 L CA 1.615 56.458 54.840 0.006 0.000 0.744 338 L CB -0.938 41.273 42.059 0.253 0.000 0.893 338 L HN 0.192 nan 8.230 nan 0.000 0.433 339 H N 0.170 119.206 119.070 -0.056 0.000 2.387 339 H HA -0.145 4.408 4.556 -0.004 0.000 0.299 339 H C 2.450 177.739 175.328 -0.065 0.000 1.099 339 H CA 1.668 57.695 56.048 -0.035 0.000 1.315 339 H CB -0.650 29.114 29.762 0.004 0.000 1.380 339 H HN 0.433 nan 8.280 nan 0.000 0.513 340 E N 1.282 121.511 120.200 0.048 0.000 2.160 340 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 340 E C 1.394 177.943 176.600 -0.085 0.000 0.991 340 E CA 1.473 57.863 56.400 -0.017 0.000 0.810 340 E CB -0.591 29.101 29.700 -0.013 0.000 0.742 340 E HN 0.510 nan 8.360 nan 0.000 0.466 341 N N -0.325 118.270 118.700 -0.176 0.000 2.327 341 N HA 0.309 5.047 4.740 -0.003 0.000 0.231 341 N C 0.938 176.373 175.510 -0.126 0.000 1.130 341 N CA 0.565 53.501 53.050 -0.189 0.000 0.845 341 N CB 0.497 38.784 38.487 -0.334 0.000 1.073 341 N HN 0.525 nan 8.380 nan 0.000 0.496 342 G N 0.632 109.378 108.800 -0.090 0.000 2.341 342 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.292 342 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.292 342 G C -0.211 174.628 174.900 -0.102 0.000 1.021 342 G CA 0.087 45.134 45.100 -0.088 0.000 0.905 342 G HN 0.241 nan 8.290 nan 0.000 0.508 343 I N 0.183 120.691 120.570 -0.103 0.000 2.441 343 I HA 0.539 4.707 4.170 -0.003 0.000 0.295 343 I C 0.569 176.632 176.117 -0.090 0.000 0.994 343 I CA -1.582 59.675 61.300 -0.072 0.000 1.144 343 I CB 1.655 39.629 38.000 -0.043 0.000 1.314 343 I HN -0.003 nan 8.210 nan 0.000 0.445 344 I N 4.942 125.475 120.570 -0.061 0.000 2.406 344 I HA 0.242 4.410 4.170 -0.003 0.000 0.290 344 I C 1.263 177.442 176.117 0.102 0.000 0.999 344 I CA -0.637 60.633 61.300 -0.050 0.000 1.124 344 I CB 2.097 40.045 38.000 -0.087 0.000 1.289 344 I HN 0.582 nan 8.210 nan 0.000 0.441 345 H N 6.059 125.187 119.070 0.096 0.000 2.343 345 H HA 0.064 4.618 4.556 -0.003 0.000 0.303 345 H C 1.188 176.537 175.328 0.036 0.000 1.068 345 H CA 1.603 57.691 56.048 0.067 0.000 1.359 345 H CB 0.459 30.225 29.762 0.006 0.000 1.402 345 H HN 0.614 nan 8.280 nan 0.000 0.515 346 R N -0.992 119.647 120.500 0.230 0.000 3.977 346 R HA -0.211 4.127 4.340 -0.003 0.000 0.428 346 R C -0.297 176.080 176.300 0.128 0.000 1.079 346 R CA 1.179 57.366 56.100 0.144 0.000 1.269 346 R CB -1.975 28.386 30.300 0.100 0.000 1.856 346 R HN 0.684 nan 8.270 nan 0.000 0.551 347 D N 0.291 120.841 120.400 0.249 0.000 3.220 347 D HA 0.373 5.011 4.640 -0.003 0.000 0.309 347 D C -0.353 175.963 176.300 0.027 0.000 1.276 347 D CA -0.431 53.624 54.000 0.090 0.000 0.736 347 D CB 0.171 40.916 40.800 -0.092 0.000 1.304 347 D HN 0.111 nan 8.370 nan 0.000 0.582 348 L N 1.887 123.060 121.223 -0.084 0.000 2.283 348 L HA 0.502 4.840 4.340 -0.003 0.000 0.287 348 L C 0.242 177.058 176.870 -0.090 0.000 1.073 348 L CA -0.412 54.283 54.840 -0.242 0.000 0.822 348 L CB 0.867 42.797 42.059 -0.214 0.000 1.186 348 L HN 0.363 nan 8.230 nan 0.000 0.436 349 K N 2.815 123.164 120.400 -0.084 0.000 2.536 349 K HA 0.488 4.806 4.320 -0.003 0.000 0.269 349 K C -2.813 173.801 176.600 0.024 0.000 0.965 349 K CA -1.942 54.343 56.287 -0.004 0.000 0.860 349 K CB 1.416 33.919 32.500 0.004 0.000 1.423 349 K HN -0.116 nan 8.250 nan 0.000 0.438 350 P HA -0.240 nan 4.420 nan 0.000 0.218 350 P C 0.598 177.987 177.300 0.148 0.000 1.152 350 P CA 1.780 64.972 63.100 0.153 0.000 0.857 350 P CB 0.259 32.105 31.700 0.244 0.000 0.787 351 E N -0.584 119.683 120.200 0.111 0.000 2.033 351 E HA -0.190 4.158 4.350 -0.003 0.000 0.199 351 E C 1.510 178.118 176.600 0.013 0.000 1.011 351 E CA 1.372 57.787 56.400 0.025 0.000 0.815 351 E CB -1.070 28.552 29.700 -0.129 0.000 0.755 351 E HN 0.264 nan 8.360 nan 0.000 0.451 352 N N 0.168 118.857 118.700 -0.018 0.000 2.575 352 N HA -0.028 4.710 4.740 -0.003 0.000 0.192 352 N C -0.790 174.695 175.510 -0.041 0.000 1.200 352 N CA 0.287 53.316 53.050 -0.034 0.000 0.897 352 N CB 0.327 38.776 38.487 -0.063 0.000 0.990 352 N HN -0.035 nan 8.380 nan 0.000 0.449 353 V N 2.631 122.539 119.914 -0.011 0.000 2.277 353 V HA 0.214 4.332 4.120 -0.003 0.000 0.269 353 V C -0.044 176.054 176.094 0.006 0.000 1.036 353 V CA -0.681 61.613 62.300 -0.010 0.000 0.821 353 V CB 1.023 32.850 31.823 0.007 0.000 1.052 353 V HN 0.007 nan 8.190 nan 0.000 0.462 354 L N 5.504 126.729 121.223 0.002 0.000 2.421 354 L HA 0.610 4.948 4.340 -0.003 0.000 0.263 354 L C -0.036 176.816 176.870 -0.031 0.000 1.122 354 L CA -0.164 54.679 54.840 0.007 0.000 0.804 354 L CB 1.371 43.444 42.059 0.025 0.000 1.150 354 L HN 0.406 nan 8.230 nan 0.000 0.457 355 L N -0.346 120.859 121.223 -0.029 0.000 2.303 355 L HA 0.503 4.841 4.340 -0.003 0.000 0.266 355 L C 1.247 178.104 176.870 -0.021 0.000 1.011 355 L CA -0.181 54.619 54.840 -0.066 0.000 0.818 355 L CB 1.472 43.485 42.059 -0.076 0.000 1.326 355 L HN 0.547 nan 8.230 nan 0.000 0.435 356 S N -0.512 115.175 115.700 -0.021 0.000 2.311 356 S HA 0.035 4.503 4.470 -0.003 0.000 0.209 356 S C 0.521 175.131 174.600 0.017 0.000 1.029 356 S CA 0.912 59.115 58.200 0.005 0.000 0.968 356 S CB -0.011 63.195 63.200 0.010 0.000 0.946 356 S HN 0.798 nan 8.310 nan 0.000 0.450 357 S N 0.187 115.901 115.700 0.024 0.000 2.600 357 S HA 0.435 4.903 4.470 -0.003 0.000 0.300 357 S C 0.317 174.944 174.600 0.044 0.000 1.087 357 S CA -0.858 57.362 58.200 0.033 0.000 0.965 357 S CB 1.299 64.520 63.200 0.034 0.000 1.089 357 S HN 0.112 nan 8.310 nan 0.000 0.496 358 Q N 0.470 120.297 119.800 0.045 0.000 2.217 358 Q HA -0.075 4.263 4.340 -0.003 0.000 0.209 358 Q C 1.226 177.264 176.000 0.063 0.000 0.988 358 Q CA 1.902 57.736 55.803 0.052 0.000 0.878 358 Q CB -1.295 27.469 28.738 0.043 0.000 0.909 358 Q HN 0.987 nan 8.270 nan 0.000 0.424 359 E N 0.817 121.053 120.200 0.060 0.000 2.492 359 E HA 0.084 4.432 4.350 -0.003 0.000 0.266 359 E C 1.123 177.785 176.600 0.103 0.000 1.047 359 E CA 0.808 57.248 56.400 0.067 0.000 0.968 359 E CB -0.416 29.320 29.700 0.059 0.000 0.960 359 E HN 0.493 nan 8.360 nan 0.000 0.452 360 E N 1.043 121.300 120.200 0.095 0.000 2.418 360 E HA 0.045 4.392 4.350 -0.003 0.000 0.197 360 E C -0.230 176.484 176.600 0.190 0.000 1.026 360 E CA 1.075 57.548 56.400 0.121 0.000 0.862 360 E CB 0.045 29.770 29.700 0.043 0.000 0.799 360 E HN 0.592 nan 8.360 nan 0.000 0.518 361 D N -0.751 119.747 120.400 0.163 0.000 2.481 361 D HA 0.547 5.185 4.640 -0.003 0.000 0.246 361 D C -0.265 176.129 176.300 0.156 0.000 1.109 361 D CA -0.117 53.996 54.000 0.187 0.000 0.845 361 D CB 0.996 41.865 40.800 0.114 0.000 1.160 361 D HN 0.564 nan 8.370 nan 0.000 0.534 362 C N -1.564 117.838 119.300 0.170 0.000 3.211 362 C HA 0.874 5.332 4.460 -0.003 0.000 0.350 362 C C -0.431 174.593 174.990 0.056 0.000 1.413 362 C CA -1.193 57.876 59.018 0.084 0.000 1.203 362 C CB -0.027 27.738 27.740 0.041 0.000 1.506 362 C HN 0.641 nan 8.230 nan 0.000 0.448 363 L N 0.692 121.942 121.223 0.045 0.000 2.399 363 L HA 0.936 5.274 4.340 -0.003 0.000 0.266 363 L C -0.080 176.767 176.870 -0.037 0.000 1.114 363 L CA -0.369 54.512 54.840 0.068 0.000 0.804 363 L CB 0.442 42.561 42.059 0.101 0.000 1.146 363 L HN 1.262 nan 8.230 nan 0.000 0.451 364 I N -1.281 119.265 120.570 -0.039 0.000 2.533 364 I HA 0.793 4.961 4.170 -0.003 0.000 0.290 364 I C -0.366 175.748 176.117 -0.005 0.000 1.056 364 I CA -0.981 60.267 61.300 -0.088 0.000 1.057 364 I CB 1.611 39.476 38.000 -0.225 0.000 1.240 364 I HN 0.678 nan 8.210 nan 0.000 0.423 365 K N 5.845 126.254 120.400 0.015 0.000 2.313 365 K HA 0.817 5.135 4.320 -0.003 0.000 0.235 365 K C -0.841 175.788 176.600 0.049 0.000 1.035 365 K CA -1.016 55.310 56.287 0.065 0.000 0.868 365 K CB 2.743 35.301 32.500 0.097 0.000 1.232 365 K HN 0.830 nan 8.250 nan 0.000 0.459 366 I N -1.879 118.746 120.570 0.092 0.000 2.608 366 I HA 0.535 4.703 4.170 -0.003 0.000 0.295 366 I C -0.234 175.945 176.117 0.103 0.000 1.049 366 I CA -0.486 60.836 61.300 0.037 0.000 1.063 366 I CB 2.157 40.117 38.000 -0.066 0.000 1.248 366 I HN 0.769 nan 8.210 nan 0.000 0.424 367 T N -0.194 114.376 114.554 0.026 0.000 2.598 367 T HA 0.399 4.747 4.350 -0.003 0.000 0.254 367 T C -0.035 174.592 174.700 -0.122 0.000 0.889 367 T CA -0.264 61.868 62.100 0.054 0.000 1.091 367 T CB 0.813 69.745 68.868 0.108 0.000 1.437 367 T HN 0.871 nan 8.240 nan 0.000 0.542 368 D N -0.044 120.355 120.400 -0.003 0.000 3.082 368 D HA -0.156 4.482 4.640 -0.003 0.000 0.234 368 D C -0.744 175.418 176.300 -0.231 0.000 1.159 368 D CA 0.198 54.184 54.000 -0.024 0.000 0.875 368 D CB -1.421 39.388 40.800 0.015 0.000 0.946 368 D HN 0.531 nan 8.370 nan 0.000 0.411 369 F N -0.312 119.582 119.950 -0.093 0.000 2.701 369 F HA 0.319 4.844 4.527 -0.003 0.000 0.295 369 F C 2.265 177.989 175.800 -0.128 0.000 1.165 369 F CA 0.223 58.095 58.000 -0.213 0.000 1.399 369 F CB 0.506 39.413 39.000 -0.154 0.000 0.996 369 F HN 0.309 nan 8.300 nan 0.000 0.513 370 G N -1.132 107.699 108.800 0.051 0.000 2.471 370 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.219 370 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.219 370 G C 1.080 175.895 174.900 -0.143 0.000 1.125 370 G CA 0.648 45.727 45.100 -0.034 0.000 0.775 370 G HN 0.410 nan 8.290 nan 0.000 0.548 371 H N -0.281 118.743 119.070 -0.076 0.000 2.622 371 H HA 0.341 4.895 4.556 -0.003 0.000 0.269 371 H C 1.574 176.869 175.328 -0.054 0.000 0.977 371 H CA -0.166 55.848 56.048 -0.057 0.000 1.179 371 H CB 0.442 30.181 29.762 -0.038 0.000 1.458 371 H HN 0.151 nan 8.280 nan 0.000 0.531 372 S N 0.678 116.395 115.700 0.028 0.000 2.589 372 S HA 0.418 4.886 4.470 -0.003 0.000 0.256 372 S C 0.622 175.229 174.600 0.012 0.000 1.383 372 S CA 0.470 58.685 58.200 0.025 0.000 0.983 372 S CB 0.355 63.608 63.200 0.090 0.000 0.908 372 S HN 0.622 nan 8.310 nan 0.000 0.572 373 K N -1.234 119.168 120.400 0.003 0.000 2.546 373 K HA 0.750 5.068 4.320 -0.003 0.000 0.264 373 K C -0.810 175.768 176.600 -0.036 0.000 0.937 373 K CA -0.131 56.144 56.287 -0.021 0.000 0.833 373 K CB 0.595 33.082 32.500 -0.022 0.000 1.378 373 K HN 1.184 nan 8.250 nan 0.000 0.432 374 I N 1.281 121.824 120.570 -0.045 0.000 2.307 374 I HA 0.877 5.045 4.170 -0.003 0.000 0.289 374 I C 0.499 176.582 176.117 -0.056 0.000 1.021 374 I CA -0.463 60.804 61.300 -0.055 0.000 1.224 374 I CB -0.091 37.876 38.000 -0.055 0.000 1.376 374 I HN 1.555 nan 8.210 nan 0.000 0.470 379 S N -2.334 113.346 115.700 -0.034 0.000 2.138 379 S HA 0.281 4.749 4.470 -0.003 0.000 0.214 379 S C 2.069 176.653 174.600 -0.027 0.000 0.829 379 S CA 1.043 59.225 58.200 -0.030 0.000 1.385 379 S CB -1.051 62.131 63.200 -0.031 0.000 0.905 379 S HN 1.363 nan 8.310 nan 0.000 0.374 380 L N 1.853 123.058 121.223 -0.029 0.000 2.376 380 L HA 0.632 4.970 4.340 -0.003 0.000 0.219 380 L C 3.369 180.226 176.870 -0.022 0.000 1.133 380 L CA 2.233 57.058 54.840 -0.025 0.000 0.816 380 L CB -2.247 39.795 42.059 -0.029 0.000 0.933 380 L HN 0.820 nan 8.230 nan 0.000 0.449 381 M N -0.106 119.480 119.600 -0.024 0.000 2.229 381 M HA 0.034 4.512 4.480 -0.003 0.000 0.264 381 M C 2.765 179.054 176.300 -0.018 0.000 1.063 381 M CA 2.870 58.157 55.300 -0.021 0.000 1.114 381 M CB -2.051 30.535 32.600 -0.023 0.000 1.387 381 M HN 0.797 nan 8.290 nan 0.000 0.420 382 R N 0.485 120.974 120.500 -0.020 0.000 2.092 382 R HA 0.079 4.417 4.340 -0.003 0.000 0.231 382 R C 2.457 178.747 176.300 -0.015 0.000 1.119 382 R CA 2.855 58.943 56.100 -0.019 0.000 0.970 382 R CB -2.254 28.032 30.300 -0.024 0.000 0.864 382 R HN 0.861 nan 8.270 nan 0.000 0.440 383 T N 0.433 114.979 114.554 -0.013 0.000 2.708 383 T HA 0.391 4.739 4.350 -0.003 0.000 0.266 383 T C 1.828 176.529 174.700 0.002 0.000 1.037 383 T CA 2.377 64.475 62.100 -0.005 0.000 1.146 383 T CB -0.961 67.904 68.868 -0.005 0.000 0.865 383 T HN 0.909 nan 8.240 nan 0.000 0.435 384 L N 0.689 121.910 121.223 -0.002 0.000 2.425 384 L HA 0.446 4.784 4.340 -0.003 0.000 0.225 384 L C 2.231 179.103 176.870 0.003 0.000 1.222 384 L CA -0.294 54.547 54.840 0.001 0.000 0.832 384 L CB -1.450 40.606 42.059 -0.005 0.000 1.238 384 L HN 1.409 nan 8.230 nan 0.000 0.533 385 C N -1.701 117.601 119.300 0.004 0.000 3.200 385 C HA 0.336 4.794 4.460 -0.003 0.000 0.263 385 C C 0.713 175.710 174.990 0.013 0.000 1.345 385 C CA -0.384 58.638 59.018 0.006 0.000 2.274 385 C CB -2.959 24.782 27.740 0.001 0.000 1.459 385 C HN 2.923 nan 8.230 nan 0.000 0.501 391 L N 0.451 121.874 121.223 0.332 0.000 0.584 391 L HA -0.082 4.256 4.340 -0.003 0.000 0.356 391 L C -0.989 175.947 176.870 0.110 0.000 0.992 391 L CA 0.371 55.300 54.840 0.149 0.000 1.223 391 L CB -0.638 41.472 42.059 0.085 0.000 0.009 391 L HN 0.753 nan 8.230 nan 0.000 0.091 392 A N 2.199 125.059 122.820 0.066 0.000 2.295 392 A HA 0.760 5.078 4.320 -0.003 0.000 0.318 392 A C -1.802 175.798 177.584 0.027 0.000 1.134 392 A CA -0.967 51.096 52.037 0.044 0.000 0.827 392 A CB 0.960 19.980 19.000 0.033 0.000 1.136 392 A HN 0.572 nan 8.150 nan 0.000 0.493 393 P HA -0.232 nan 4.420 nan 0.000 0.213 393 P C 1.338 178.643 177.300 0.009 0.000 1.170 393 P CA 1.846 64.953 63.100 0.011 0.000 0.902 393 P CB 0.015 31.719 31.700 0.007 0.000 0.789 394 E N -0.098 120.106 120.200 0.007 0.000 2.147 394 E HA -0.161 4.187 4.350 -0.003 0.000 0.199 394 E C 1.853 178.455 176.600 0.003 0.000 1.005 394 E CA 1.589 57.991 56.400 0.004 0.000 0.810 394 E CB -1.474 28.227 29.700 0.001 0.000 0.736 394 E HN 0.112 nan 8.360 nan 0.000 0.460 395 V N 1.183 121.100 119.914 0.006 0.000 2.307 395 V HA -0.229 3.889 4.120 -0.003 0.000 0.245 395 V C 2.553 178.650 176.094 0.004 0.000 1.045 395 V CA 1.372 63.675 62.300 0.004 0.000 1.024 395 V CB -0.547 31.279 31.823 0.006 0.000 0.651 395 V HN 0.101 nan 8.190 nan 0.000 0.449 396 L N 0.047 121.275 121.223 0.009 0.000 2.012 396 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 396 L C 2.450 179.323 176.870 0.005 0.000 1.073 396 L CA 1.760 56.604 54.840 0.008 0.000 0.748 396 L CB -1.052 41.013 42.059 0.010 0.000 0.891 396 L HN 0.158 nan 8.230 nan 0.000 0.431 397 V N -1.479 118.438 119.914 0.005 0.000 2.490 397 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 397 V C 2.655 178.753 176.094 0.006 0.000 1.061 397 V CA 1.668 63.971 62.300 0.006 0.000 1.064 397 V CB -0.739 31.087 31.823 0.005 0.000 0.670 397 V HN 0.566 nan 8.190 nan 0.000 0.461 398 S N -0.026 115.676 115.700 0.003 0.000 2.440 398 S HA -0.169 4.299 4.470 -0.003 0.000 0.238 398 S C 1.942 176.542 174.600 0.000 0.000 1.010 398 S CA 1.552 59.753 58.200 0.002 0.000 0.972 398 S CB -0.418 62.780 63.200 -0.003 0.000 0.774 398 S HN 0.589 nan 8.310 nan 0.000 0.501 399 V N 0.963 120.876 119.914 -0.001 0.000 2.594 399 V HA 0.081 4.199 4.120 -0.003 0.000 0.253 399 V C 2.334 178.426 176.094 -0.003 0.000 1.069 399 V CA 2.117 64.412 62.300 -0.007 0.000 1.082 399 V CB -1.298 30.522 31.823 -0.006 0.000 0.680 399 V HN 0.566 nan 8.190 nan 0.000 0.469 400 G N -1.594 107.213 108.800 0.012 0.000 2.920 400 G HA2 0.156 4.114 3.960 -0.003 0.000 0.208 400 G HA3 0.156 4.114 3.960 -0.003 0.000 0.208 400 G C 1.245 176.181 174.900 0.060 0.000 1.159 400 G CA 1.205 46.324 45.100 0.031 0.000 0.784 400 G HN 0.476 nan 8.290 nan 0.000 0.535 401 T N 0.223 114.804 114.554 0.045 0.000 3.028 401 T HA 0.448 4.796 4.350 -0.003 0.000 0.250 401 T C 1.541 176.265 174.700 0.040 0.000 0.979 401 T CA 0.318 62.468 62.100 0.084 0.000 1.004 401 T CB 0.282 69.184 68.868 0.057 0.000 1.120 401 T HN 0.358 nan 8.240 nan 0.000 0.482 402 A N 0.802 123.612 122.820 -0.017 0.000 2.609 402 A HA 0.416 4.734 4.320 -0.003 0.000 0.232 402 A C 1.716 179.208 177.584 -0.155 0.000 1.041 402 A CA 1.067 53.067 52.037 -0.061 0.000 0.753 402 A CB -0.767 18.198 19.000 -0.058 0.000 0.966 402 A HN 1.030 nan 8.150 nan 0.000 0.510 403 G N 0.520 109.226 108.800 -0.157 0.000 2.397 403 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.211 403 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.211 403 G C 0.548 175.313 174.900 -0.225 0.000 1.077 403 G CA 0.573 45.517 45.100 -0.260 0.000 0.649 403 G HN 0.900 nan 8.290 nan 0.000 0.511 404 Y N 2.477 122.774 120.300 -0.004 0.000 2.627 404 Y HA 0.248 4.798 4.550 -0.001 0.000 0.339 404 Y C 1.867 177.766 175.900 -0.002 0.000 1.137 404 Y CA -0.026 58.078 58.100 0.007 0.000 1.361 404 Y CB 0.063 38.530 38.460 0.012 0.000 1.180 404 Y HN 0.197 nan 8.280 nan 0.000 0.512 405 N N 0.675 119.421 118.700 0.076 0.000 2.515 405 N HA -0.077 4.661 4.740 -0.003 0.000 0.185 405 N C 1.779 177.299 175.510 0.016 0.000 1.109 405 N CA 0.514 53.583 53.050 0.031 0.000 0.903 405 N CB 0.009 38.489 38.487 -0.012 0.000 0.969 405 N HN 0.607 nan 8.380 nan 0.000 0.450 406 R N -0.115 120.402 120.500 0.027 0.000 2.223 406 R HA 0.327 4.665 4.340 -0.003 0.000 0.198 406 R C 1.803 178.218 176.300 0.192 0.000 0.984 406 R CA 0.590 56.667 56.100 -0.038 0.000 1.018 406 R CB -0.228 29.948 30.300 -0.206 0.000 0.945 406 R HN -0.061 nan 8.270 nan 0.000 0.479 407 A N 2.364 125.308 122.820 0.207 0.000 2.032 407 A HA -0.148 4.170 4.320 -0.003 0.000 0.221 407 A C 2.394 180.112 177.584 0.224 0.000 1.165 407 A CA 1.828 53.997 52.037 0.220 0.000 0.645 407 A CB -0.731 18.360 19.000 0.152 0.000 0.807 407 A HN 0.314 nan 8.150 nan 0.000 0.453 408 V N -1.628 118.386 119.914 0.166 0.000 2.380 408 V HA -0.292 3.826 4.120 -0.003 0.000 0.251 408 V C 1.745 177.990 176.094 0.251 0.000 1.063 408 V CA 2.510 64.908 62.300 0.164 0.000 1.055 408 V CB -0.984 30.886 31.823 0.077 0.000 0.657 408 V HN 0.429 nan 8.190 nan 0.000 0.455 409 D N 0.159 120.714 120.400 0.258 0.000 2.144 409 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 409 D C 2.202 178.626 176.300 0.207 0.000 0.978 409 D CA 1.801 55.951 54.000 0.250 0.000 0.833 409 D CB -0.530 40.492 40.800 0.370 0.000 0.961 409 D HN 0.615 nan 8.370 nan 0.000 0.470 410 C N 0.762 120.202 119.300 0.232 0.000 2.432 410 C HA -0.120 4.338 4.460 -0.003 0.000 0.277 410 C C 2.502 177.626 174.990 0.223 0.000 1.249 410 C CA -0.133 59.001 59.018 0.193 0.000 1.725 410 C CB -1.166 26.699 27.740 0.208 0.000 2.028 410 C HN 0.516 nan 8.230 nan 0.000 0.477 411 W N 2.120 123.470 121.300 0.084 0.000 2.315 411 W HA -0.222 4.433 4.660 -0.007 0.000 0.323 411 W C 2.295 178.851 176.519 0.061 0.000 1.233 411 W CA 2.251 59.630 57.345 0.057 0.000 1.267 411 W CB -0.795 28.679 29.460 0.024 0.000 1.160 411 W HN 0.322 nan 8.180 nan 0.000 0.474 412 S N 1.439 117.273 115.700 0.223 0.000 2.382 412 S HA -0.193 4.275 4.470 -0.003 0.000 0.228 412 S C 1.965 176.589 174.600 0.039 0.000 1.027 412 S CA 1.561 59.818 58.200 0.096 0.000 0.991 412 S CB -0.717 62.574 63.200 0.152 0.000 0.823 412 S HN 0.283 nan 8.310 nan 0.000 0.469 413 L N 0.987 122.268 121.223 0.097 0.000 2.046 413 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 413 L C 2.765 179.794 176.870 0.264 0.000 1.077 413 L CA 1.269 56.233 54.840 0.207 0.000 0.747 413 L CB -1.151 41.005 42.059 0.162 0.000 0.896 413 L HN 0.440 nan 8.230 nan 0.000 0.432 414 G N -0.514 108.321 108.800 0.058 0.000 2.446 414 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 414 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 414 G C 1.581 176.368 174.900 -0.188 0.000 1.168 414 G CA 0.976 46.003 45.100 -0.121 0.000 0.771 414 G HN 0.193 nan 8.290 nan 0.000 0.551 415 V N 1.715 121.478 119.914 -0.252 0.000 2.233 415 V HA -0.229 3.888 4.120 -0.003 0.000 0.247 415 V C 3.429 179.514 176.094 -0.015 0.000 1.050 415 V CA 2.313 64.504 62.300 -0.182 0.000 1.010 415 V CB -1.077 30.640 31.823 -0.177 0.000 0.637 415 V HN 0.524 nan 8.190 nan 0.000 0.444 416 I N -0.229 120.361 120.570 0.034 0.000 2.185 416 I HA -0.230 3.938 4.170 -0.003 0.000 0.246 416 I C 2.416 178.575 176.117 0.070 0.000 1.088 416 I CA 2.899 64.257 61.300 0.096 0.000 1.347 416 I CB -1.094 37.002 38.000 0.159 0.000 1.041 416 I HN 0.372 nan 8.210 nan 0.000 0.415 417 L N -0.456 120.751 121.223 -0.028 0.000 1.973 417 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 417 L C 2.428 179.184 176.870 -0.190 0.000 1.073 417 L CA 2.514 57.153 54.840 -0.335 0.000 0.746 417 L CB -1.296 40.151 42.059 -1.020 0.000 0.891 417 L HN 0.532 nan 8.230 nan 0.000 0.433 418 F N 0.043 119.831 119.950 -0.270 0.000 2.048 418 F HA -0.387 4.137 4.527 -0.005 0.000 0.296 418 F C 2.286 177.974 175.800 -0.186 0.000 1.109 418 F CA 2.315 60.225 58.000 -0.149 0.000 1.214 418 F CB -0.279 38.587 39.000 -0.223 0.000 0.963 418 F HN 0.142 nan 8.300 nan 0.000 0.491 419 I N 0.483 121.142 120.570 0.148 0.000 2.053 419 I HA -0.434 3.734 4.170 -0.003 0.000 0.236 419 I C 2.767 178.796 176.117 -0.147 0.000 1.038 419 I CA 1.857 63.163 61.300 0.010 0.000 1.304 419 I CB -2.002 36.026 38.000 0.048 0.000 1.023 419 I HN 0.365 nan 8.210 nan 0.000 0.395 420 C N 0.756 119.993 119.300 -0.104 0.000 2.385 420 C HA -0.203 4.255 4.460 -0.003 0.000 0.275 420 C C 3.001 177.847 174.990 -0.242 0.000 1.207 420 C CA 0.768 59.710 59.018 -0.126 0.000 1.760 420 C CB -1.362 26.354 27.740 -0.041 0.000 2.051 420 C HN 0.477 nan 8.230 nan 0.000 0.467 421 L N 1.327 122.353 121.223 -0.329 0.000 2.017 421 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 421 L C 2.744 179.153 176.870 -0.767 0.000 1.073 421 L CA 2.149 56.701 54.840 -0.480 0.000 0.745 421 L CB -0.709 41.058 42.059 -0.485 0.000 0.894 421 L HN 0.549 nan 8.230 nan 0.000 0.432 422 S N -1.283 113.809 115.700 -1.014 0.000 2.339 422 S HA 0.181 4.649 4.470 -0.003 0.000 0.213 422 S C 1.598 175.878 174.600 -0.534 0.000 1.033 422 S CA 0.671 58.159 58.200 -1.186 0.000 0.950 422 S CB 0.389 62.608 63.200 -1.635 0.000 0.893 422 S HN 0.462 nan 8.310 nan 0.000 0.492 423 G N 0.184 108.776 108.800 -0.347 0.000 2.260 423 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.179 423 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.179 423 G C -0.098 174.807 174.900 0.008 0.000 1.002 423 G CA -0.051 44.960 45.100 -0.149 0.000 0.677 423 G HN 1.068 nan 8.290 nan 0.000 0.486 424 Y N -0.445 119.823 120.300 -0.053 0.000 2.499 424 Y HA 0.820 5.367 4.550 -0.005 0.000 0.347 424 Y C -2.937 173.120 175.900 0.262 0.000 0.987 424 Y CA -3.412 54.732 58.100 0.072 0.000 1.044 424 Y CB 1.231 39.725 38.460 0.057 0.000 1.245 424 Y HN -0.008 nan 8.280 nan 0.000 0.461 425 P HA 0.125 nan 4.420 nan 0.000 0.267 425 P C -2.186 175.075 177.300 -0.065 0.000 1.205 425 P CA -0.955 62.199 63.100 0.089 0.000 0.765 425 P CB 0.841 32.626 31.700 0.143 0.000 0.828 426 P HA -0.078 nan 4.420 nan 0.000 0.215 426 P C -0.190 176.689 177.300 -0.702 0.000 1.157 426 P CA 1.432 63.839 63.100 -1.154 0.000 0.863 426 P CB 0.036 30.793 31.700 -1.570 0.000 0.787 427 F N -0.689 119.208 119.950 -0.089 0.000 2.363 427 F HA 0.400 4.924 4.527 -0.006 0.000 0.366 427 F C 0.590 176.439 175.800 0.083 0.000 1.083 427 F CA -0.614 57.413 58.000 0.045 0.000 1.176 427 F CB 0.614 39.662 39.000 0.079 0.000 1.432 427 F HN -0.260 nan 8.300 nan 0.000 0.482 428 S N 1.128 116.958 115.700 0.217 0.000 2.475 428 S HA 0.512 4.980 4.470 -0.003 0.000 0.298 428 S C 0.812 175.530 174.600 0.197 0.000 1.119 428 S CA 0.025 58.352 58.200 0.212 0.000 1.085 428 S CB 1.253 64.595 63.200 0.237 0.000 1.028 428 S HN 0.714 nan 8.310 nan 0.000 0.489 429 E N 2.473 122.778 120.200 0.175 0.000 2.485 429 E HA 0.045 4.393 4.350 -0.003 0.000 0.194 429 E C 0.214 176.902 176.600 0.146 0.000 1.098 429 E CA 0.332 56.815 56.400 0.139 0.000 0.878 429 E CB -0.603 29.165 29.700 0.113 0.000 0.939 429 E HN 0.809 nan 8.360 nan 0.000 0.503 430 H N -0.328 118.787 119.070 0.076 0.000 2.819 430 H HA 0.502 5.056 4.556 -0.004 0.000 0.303 430 H C 1.515 176.870 175.328 0.046 0.000 1.058 430 H CA 1.314 57.397 56.048 0.059 0.000 1.471 430 H CB 0.646 30.446 29.762 0.064 0.000 1.480 430 H HN 0.563 nan 8.280 nan 0.000 0.517 431 R N 1.292 121.538 120.500 -0.424 0.000 3.937 431 R HA -0.354 3.984 4.340 -0.003 0.000 0.317 431 R C 2.338 178.555 176.300 -0.138 0.000 0.307 431 R CA 3.895 59.787 56.100 -0.347 0.000 1.084 431 R CB -2.909 27.085 30.300 -0.510 0.000 0.948 431 R HN 1.769 nan 8.270 nan 0.000 0.579 432 T N -2.065 112.425 114.554 -0.106 0.000 1.646 432 T HA 0.335 4.683 4.350 -0.003 0.000 0.088 432 T C 1.242 175.932 174.700 -0.017 0.000 1.829 432 T CA 5.204 67.284 62.100 -0.033 0.000 0.750 432 T CB -1.686 67.190 68.868 0.013 0.000 0.768 432 T HN 3.426 nan 8.240 nan 0.000 0.392 433 Q N -3.397 116.408 119.800 0.009 0.000 2.861 433 Q HA 0.602 4.940 4.340 -0.003 0.000 0.323 433 Q C 0.957 176.976 176.000 0.033 0.000 0.803 433 Q CA 0.503 56.316 55.803 0.016 0.000 0.996 433 Q CB -0.829 27.912 28.738 0.006 0.000 1.231 433 Q HN 2.646 nan 8.270 nan 0.000 0.504 434 V N -0.818 119.113 119.914 0.029 0.000 3.584 434 V HA 0.303 4.421 4.120 -0.003 0.000 0.512 434 V C 0.972 177.093 176.094 0.045 0.000 0.682 434 V CA 1.103 63.423 62.300 0.035 0.000 2.064 434 V CB -1.679 30.167 31.823 0.039 0.000 2.486 434 V HN 2.799 nan 8.190 nan 0.000 0.511 435 S N 3.813 119.535 115.700 0.037 0.000 2.553 435 S HA 0.264 4.732 4.470 -0.003 0.000 0.293 435 S C 1.076 175.708 174.600 0.052 0.000 1.296 435 S CA 0.761 58.983 58.200 0.037 0.000 1.046 435 S CB 0.157 63.371 63.200 0.023 0.000 0.810 435 S HN 1.061 nan 8.310 nan 0.000 0.505 436 L N 2.150 123.406 121.223 0.055 0.000 2.093 436 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 436 L C 3.160 180.051 176.870 0.034 0.000 1.085 436 L CA 1.967 56.849 54.840 0.070 0.000 0.755 436 L CB -0.660 41.440 42.059 0.067 0.000 0.904 436 L HN 0.949 nan 8.230 nan 0.000 0.435 437 K N -0.636 119.769 120.400 0.008 0.000 2.026 437 K HA -0.239 4.079 4.320 -0.003 0.000 0.208 437 K C 1.606 178.196 176.600 -0.016 0.000 1.048 437 K CA 1.999 58.272 56.287 -0.023 0.000 0.929 437 K CB -1.011 31.475 32.500 -0.023 0.000 0.713 437 K HN 0.374 nan 8.250 nan 0.000 0.439 438 D N -0.389 120.017 120.400 0.010 0.000 2.269 438 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 438 D C 2.004 178.336 176.300 0.053 0.000 0.963 438 D CA 1.119 55.132 54.000 0.021 0.000 0.864 438 D CB 0.116 40.930 40.800 0.024 0.000 0.936 438 D HN 0.723 nan 8.370 nan 0.000 0.505 439 Q N 0.262 120.112 119.800 0.084 0.000 2.089 439 Q HA -0.048 4.290 4.340 -0.003 0.000 0.195 439 Q C 2.354 178.495 176.000 0.236 0.000 0.963 439 Q CA 1.090 56.999 55.803 0.177 0.000 0.834 439 Q CB 0.038 28.905 28.738 0.215 0.000 0.906 439 Q HN 0.296 nan 8.270 nan 0.000 0.452 440 I N 0.301 120.891 120.570 0.034 0.000 2.406 440 I HA -0.019 4.149 4.170 -0.003 0.000 0.249 440 I C 2.438 178.423 176.117 -0.220 0.000 1.122 440 I CA 2.222 63.321 61.300 -0.336 0.000 1.431 440 I CB -2.210 35.543 38.000 -0.411 0.000 1.087 440 I HN 0.596 nan 8.210 nan 0.000 0.424 441 T N 0.009 114.487 114.554 -0.126 0.000 2.915 441 T HA -0.104 4.244 4.350 -0.003 0.000 0.269 441 T C 2.229 176.912 174.700 -0.028 0.000 1.071 441 T CA 2.365 64.393 62.100 -0.119 0.000 1.132 441 T CB -0.664 68.150 68.868 -0.090 0.000 0.878 441 T HN 0.843 nan 8.240 nan 0.000 0.479 442 S N -0.198 115.531 115.700 0.049 0.000 2.436 442 S HA 0.361 4.829 4.470 -0.003 0.000 0.228 442 S C 2.185 176.888 174.600 0.172 0.000 1.014 442 S CA 1.020 59.274 58.200 0.090 0.000 0.950 442 S CB -0.365 62.889 63.200 0.090 0.000 0.784 442 S HN 1.584 nan 8.310 nan 0.000 0.504 443 G N 0.712 109.703 108.800 0.319 0.000 2.179 443 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.260 443 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.260 443 G C 0.371 175.579 174.900 0.513 0.000 0.977 443 G CA 0.398 45.827 45.100 0.548 0.000 0.641 443 G HN 1.215 nan 8.290 nan 0.000 0.533 444 K N 0.484 121.060 120.400 0.293 0.000 2.243 444 K HA 0.561 4.879 4.320 -0.003 0.000 0.232 444 K C 0.488 177.040 176.600 -0.080 0.000 1.237 444 K CA 0.157 56.449 56.287 0.008 0.000 1.161 444 K CB -1.310 31.189 32.500 -0.002 0.000 1.505 444 K HN 1.226 nan 8.250 nan 0.000 0.271 445 Y N -0.653 119.527 120.300 -0.201 0.000 2.597 445 Y HA 0.189 4.737 4.550 -0.003 0.000 0.336 445 Y C 0.526 176.294 175.900 -0.219 0.000 1.216 445 Y CA -1.730 55.978 58.100 -0.653 0.000 1.463 445 Y CB 0.440 38.314 38.460 -0.976 0.000 1.303 445 Y HN 0.451 nan 8.280 nan 0.000 0.576 446 N N 3.163 121.834 118.700 -0.048 0.000 2.434 446 N HA 0.003 4.740 4.740 -0.003 0.000 0.268 446 N C -1.708 174.075 175.510 0.456 0.000 1.256 446 N CA -0.014 53.133 53.050 0.160 0.000 0.914 446 N CB -0.292 38.312 38.487 0.195 0.000 1.088 446 N HN 0.657 nan 8.380 nan 0.000 0.478 447 F N 4.626 124.685 119.950 0.182 0.000 2.495 447 F HA 0.596 5.125 4.527 0.003 0.000 0.327 447 F C -0.508 175.414 175.800 0.203 0.000 1.103 447 F CA -1.008 57.165 58.000 0.288 0.000 0.949 447 F CB 0.898 39.930 39.000 0.052 0.000 1.142 447 F HN 0.352 nan 8.300 nan 0.000 0.457 448 I N 8.395 128.712 120.570 -0.422 0.000 2.517 448 I HA 0.242 4.409 4.170 -0.003 0.000 0.280 448 I C -2.102 173.754 176.117 -0.435 0.000 1.061 448 I CA -1.661 59.424 61.300 -0.358 0.000 1.091 448 I CB 1.883 39.633 38.000 -0.416 0.000 1.205 448 I HN 0.438 nan 8.210 nan 0.000 0.459 449 P HA -0.152 nan 4.420 nan 0.000 0.220 449 P C 1.285 178.565 177.300 -0.034 0.000 1.148 449 P CA 0.933 64.003 63.100 -0.050 0.000 0.803 449 P CB 0.266 32.072 31.700 0.176 0.000 0.782 450 E N 0.034 120.186 120.200 -0.080 0.000 2.396 450 E HA -0.136 4.211 4.350 -0.003 0.000 0.200 450 E C 1.151 177.685 176.600 -0.110 0.000 1.023 450 E CA 1.121 57.473 56.400 -0.080 0.000 0.857 450 E CB 0.001 29.646 29.700 -0.093 0.000 0.775 450 E HN 0.195 nan 8.360 nan 0.000 0.525 451 V N -5.156 114.666 119.914 -0.153 0.000 3.350 451 V HA 0.140 4.258 4.120 -0.003 0.000 0.246 451 V C 1.359 177.309 176.094 -0.240 0.000 1.363 451 V CA -0.302 61.867 62.300 -0.219 0.000 1.162 451 V CB -0.892 30.748 31.823 -0.305 0.000 0.947 451 V HN 0.211 nan 8.190 nan 0.000 0.454 452 W N 1.720 122.893 121.300 -0.212 0.000 3.096 452 W HA 0.500 5.161 4.660 0.003 0.000 0.241 452 W C 2.117 178.597 176.519 -0.064 0.000 1.316 452 W CA 0.767 58.008 57.345 -0.173 0.000 1.520 452 W CB 0.116 29.422 29.460 -0.257 0.000 1.128 452 W HN 0.386 nan 8.180 nan 0.000 0.707 453 A N -0.055 122.826 122.820 0.101 0.000 2.218 453 A HA 0.126 4.444 4.320 -0.003 0.000 0.209 453 A C 1.789 179.391 177.584 0.030 0.000 1.168 453 A CA 1.339 53.424 52.037 0.080 0.000 0.804 453 A CB -0.551 18.477 19.000 0.046 0.000 0.834 453 A HN 0.290 nan 8.150 nan 0.000 0.482 454 E N -0.173 120.015 120.200 -0.020 0.000 2.415 454 E HA 0.370 4.718 4.350 -0.003 0.000 0.197 454 E C 0.980 177.555 176.600 -0.042 0.000 1.007 454 E CA 0.597 56.969 56.400 -0.046 0.000 0.890 454 E CB -1.112 28.532 29.700 -0.094 0.000 0.891 454 E HN 0.913 nan 8.360 nan 0.000 0.496 455 V N -2.508 117.385 119.914 -0.035 0.000 3.319 455 V HA 0.728 4.846 4.120 -0.003 0.000 0.303 455 V C 0.922 177.018 176.094 0.002 0.000 1.094 455 V CA -0.502 61.776 62.300 -0.037 0.000 1.106 455 V CB 0.622 32.449 31.823 0.007 0.000 1.099 455 V HN 0.517 nan 8.190 nan 0.000 0.476 456 S N 0.479 116.164 115.700 -0.025 0.000 2.596 456 S HA 0.523 4.991 4.470 -0.003 0.000 0.260 456 S C 1.223 175.813 174.600 -0.017 0.000 1.336 456 S CA 0.217 58.425 58.200 0.013 0.000 0.993 456 S CB 0.013 63.269 63.200 0.092 0.000 0.923 456 S HN 1.594 nan 8.310 nan 0.000 0.567 457 E N -0.199 120.014 120.200 0.022 0.000 2.358 457 E HA 0.211 4.559 4.350 -0.003 0.000 0.195 457 E C 1.849 178.449 176.600 0.000 0.000 1.010 457 E CA 1.546 57.953 56.400 0.012 0.000 0.856 457 E CB -1.024 28.692 29.700 0.027 0.000 0.795 457 E HN 0.923 nan 8.360 nan 0.000 0.504 458 K N -0.360 120.053 120.400 0.021 0.000 2.335 458 K HA 0.679 4.997 4.320 -0.003 0.000 0.195 458 K C 2.544 179.110 176.600 -0.057 0.000 1.058 458 K CA 1.056 57.395 56.287 0.086 0.000 0.988 458 K CB -0.424 32.219 32.500 0.238 0.000 0.880 458 K HN 0.578 nan 8.250 nan 0.000 0.513 459 A N 1.121 123.640 122.820 -0.503 0.000 1.858 459 A HA 0.010 4.328 4.320 -0.003 0.000 0.216 459 A C 2.349 179.542 177.584 -0.651 0.000 1.190 459 A CA 1.789 53.115 52.037 -1.185 0.000 0.617 459 A CB -0.553 17.539 19.000 -1.513 0.000 0.827 459 A HN 0.532 nan 8.150 nan 0.000 0.443 460 L N 0.842 121.842 121.223 -0.372 0.000 2.012 460 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 460 L C 2.082 178.756 176.870 -0.327 0.000 1.073 460 L CA 3.027 57.664 54.840 -0.337 0.000 0.748 460 L CB -0.840 41.074 42.059 -0.242 0.000 0.891 460 L HN 0.619 nan 8.230 nan 0.000 0.431 461 D N -0.987 119.287 120.400 -0.210 0.000 2.190 461 D HA -0.282 4.356 4.640 -0.003 0.000 0.200 461 D C 2.180 178.368 176.300 -0.187 0.000 0.992 461 D CA 1.783 55.703 54.000 -0.133 0.000 0.854 461 D CB -0.296 40.497 40.800 -0.013 0.000 0.936 461 D HN 0.507 nan 8.370 nan 0.000 0.462 462 L N -0.239 120.790 121.223 -0.323 0.000 1.988 462 L HA -0.125 4.212 4.340 -0.003 0.000 0.207 462 L C 2.390 178.957 176.870 -0.504 0.000 1.071 462 L CA 1.057 55.505 54.840 -0.654 0.000 0.744 462 L CB -0.406 41.067 42.059 -0.977 0.000 0.893 462 L HN 0.020 nan 8.230 nan 0.000 0.433 463 V N 0.936 120.570 119.914 -0.466 0.000 2.278 463 V HA -0.399 3.719 4.120 -0.003 0.000 0.251 463 V C 3.187 179.055 176.094 -0.376 0.000 1.062 463 V CA 2.754 64.815 62.300 -0.397 0.000 1.038 463 V CB -1.526 30.080 31.823 -0.362 0.000 0.646 463 V HN 0.664 nan 8.190 nan 0.000 0.447 464 K N 0.352 120.532 120.400 -0.366 0.000 2.044 464 K HA -0.241 4.077 4.320 -0.003 0.000 0.210 464 K C 2.267 178.761 176.600 -0.176 0.000 1.049 464 K CA 2.475 58.593 56.287 -0.283 0.000 0.927 464 K CB -1.298 31.088 32.500 -0.191 0.000 0.713 464 K HN 0.639 nan 8.250 nan 0.000 0.443 465 K N 0.460 120.743 120.400 -0.196 0.000 2.525 465 K HA 0.396 4.714 4.320 -0.003 0.000 0.192 465 K C 1.955 178.501 176.600 -0.090 0.000 1.029 465 K CA 1.054 57.267 56.287 -0.124 0.000 1.029 465 K CB -0.480 31.881 32.500 -0.232 0.000 0.814 465 K HN 0.468 nan 8.250 nan 0.000 0.503 466 L N -0.827 120.301 121.223 -0.159 0.000 2.408 466 L HA 0.329 4.667 4.340 -0.003 0.000 0.215 466 L C 0.559 177.407 176.870 -0.037 0.000 1.081 466 L CA 0.180 54.978 54.840 -0.070 0.000 0.840 466 L CB 0.492 42.471 42.059 -0.134 0.000 1.002 466 L HN 0.246 nan 8.230 nan 0.000 0.468 467 L N 1.322 122.462 121.223 -0.139 0.000 2.598 467 L HA 0.255 4.593 4.340 -0.003 0.000 0.241 467 L C -0.823 176.209 176.870 0.270 0.000 1.244 467 L CA -0.418 54.327 54.840 -0.158 0.000 1.198 467 L CB 0.670 42.454 42.059 -0.459 0.000 1.448 467 L HN -0.129 nan 8.230 nan 0.000 0.406 468 V N 1.029 121.173 119.914 0.383 0.000 2.427 468 V HA 0.212 4.330 4.120 -0.003 0.000 0.286 468 V C 1.331 177.607 176.094 0.304 0.000 1.034 468 V CA -0.244 62.240 62.300 0.307 0.000 0.893 468 V CB 1.670 33.609 31.823 0.192 0.000 0.982 468 V HN 0.392 nan 8.190 nan 0.000 0.452 469 V N 2.435 122.467 119.914 0.197 0.000 2.867 469 V HA -0.068 4.050 4.120 -0.003 0.000 0.260 469 V C 1.016 177.090 176.094 -0.032 0.000 1.099 469 V CA 1.985 64.302 62.300 0.027 0.000 1.122 469 V CB -0.239 31.600 31.823 0.026 0.000 0.708 469 V HN 0.838 nan 8.190 nan 0.000 0.490 470 D N -0.373 120.034 120.400 0.013 0.000 2.373 470 D HA 0.290 4.928 4.640 -0.003 0.000 0.227 470 D C -1.548 174.725 176.300 -0.045 0.000 1.091 470 D CA -2.465 51.519 54.000 -0.027 0.000 0.840 470 D CB 1.915 42.704 40.800 -0.019 0.000 1.060 470 D HN 0.190 nan 8.370 nan 0.000 0.502 471 P HA -0.161 nan 4.420 nan 0.000 0.219 471 P C 1.069 178.182 177.300 -0.311 0.000 1.146 471 P CA 1.207 64.241 63.100 -0.109 0.000 0.808 471 P CB 0.192 31.851 31.700 -0.069 0.000 0.779 472 K N 0.271 120.449 120.400 -0.370 0.000 2.155 472 K HA 0.190 4.508 4.320 -0.003 0.000 0.203 472 K C 2.088 178.490 176.600 -0.329 0.000 1.052 472 K CA 1.470 57.404 56.287 -0.588 0.000 0.948 472 K CB -1.254 31.053 32.500 -0.321 0.000 0.728 472 K HN 0.272 nan 8.250 nan 0.000 0.448 473 A N 0.163 122.892 122.820 -0.151 0.000 2.387 473 A HA 0.332 4.650 4.320 -0.003 0.000 0.234 473 A C 1.060 178.660 177.584 0.027 0.000 1.253 473 A CA -0.215 51.791 52.037 -0.051 0.000 0.894 473 A CB -0.086 18.913 19.000 -0.002 0.000 0.963 473 A HN 0.430 nan 8.150 nan 0.000 0.508 474 R N -0.322 120.189 120.500 0.018 0.000 2.340 474 R HA 0.363 4.701 4.340 -0.003 0.000 0.300 474 R C -1.039 175.361 176.300 0.167 0.000 1.069 474 R CA -0.532 55.651 56.100 0.137 0.000 0.984 474 R CB 0.054 30.444 30.300 0.150 0.000 1.003 474 R HN 0.208 nan 8.270 nan 0.000 0.459 475 F N 3.135 123.120 119.950 0.059 0.000 2.580 475 F HA -0.004 4.519 4.527 -0.006 0.000 0.398 475 F C 1.374 177.218 175.800 0.073 0.000 1.023 475 F CA 1.550 59.590 58.000 0.067 0.000 1.188 475 F CB 0.136 39.181 39.000 0.075 0.000 1.005 475 F HN 0.665 nan 8.300 nan 0.000 0.546 476 T N 1.642 116.222 114.554 0.045 0.000 2.898 476 T HA 0.259 4.607 4.350 -0.003 0.000 0.301 476 T C 1.507 176.263 174.700 0.094 0.000 1.049 476 T CA -0.130 62.014 62.100 0.074 0.000 1.095 476 T CB 0.164 69.052 68.868 0.032 0.000 0.976 476 T HN 0.746 nan 8.240 nan 0.000 0.539 477 T N -0.453 114.117 114.554 0.028 0.000 2.737 477 T HA -0.065 4.283 4.350 -0.003 0.000 0.269 477 T C 1.983 176.683 174.700 -0.001 0.000 1.040 477 T CA 2.130 64.202 62.100 -0.046 0.000 1.142 477 T CB -0.830 67.892 68.868 -0.244 0.000 0.861 477 T HN 0.850 nan 8.240 nan 0.000 0.456 478 E N 2.027 122.235 120.200 0.014 0.000 2.028 478 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 478 E C 1.977 178.618 176.600 0.068 0.000 0.988 478 E CA 1.451 57.870 56.400 0.031 0.000 0.799 478 E CB -1.131 28.585 29.700 0.027 0.000 0.755 478 E HN 0.873 nan 8.360 nan 0.000 0.447 479 E N 0.065 120.290 120.200 0.042 0.000 2.085 479 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 479 E C 2.490 179.288 176.600 0.331 0.000 0.994 479 E CA 0.923 57.331 56.400 0.013 0.000 0.801 479 E CB -0.266 29.201 29.700 -0.387 0.000 0.743 479 E HN 0.537 nan 8.360 nan 0.000 0.453 480 A N 1.426 124.523 122.820 0.462 0.000 1.883 480 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 480 A C 2.213 180.017 177.584 0.367 0.000 1.186 480 A CA 1.171 53.520 52.037 0.521 0.000 0.624 480 A CB -0.751 18.453 19.000 0.340 0.000 0.822 480 A HN 0.161 nan 8.150 nan 0.000 0.444 481 L N -1.462 119.900 121.223 0.231 0.000 2.187 481 L HA -0.199 4.138 4.340 -0.003 0.000 0.213 481 L C 2.713 179.724 176.870 0.236 0.000 1.100 481 L CA 1.426 56.385 54.840 0.199 0.000 0.765 481 L CB -0.344 41.776 42.059 0.101 0.000 0.904 481 L HN 0.339 nan 8.230 nan 0.000 0.437 482 R N -1.841 118.805 120.500 0.244 0.000 2.240 482 R HA -0.002 4.336 4.340 -0.003 0.000 0.203 482 R C 1.015 177.469 176.300 0.257 0.000 1.011 482 R CA -0.103 56.124 56.100 0.211 0.000 1.007 482 R CB -0.223 30.175 30.300 0.163 0.000 0.911 482 R HN 0.255 nan 8.270 nan 0.000 0.468 483 H N 1.541 120.771 119.070 0.267 0.000 3.038 483 H HA -0.038 4.515 4.556 -0.005 0.000 0.338 483 H C -1.713 173.728 175.328 0.189 0.000 1.041 483 H CA -0.907 55.288 56.048 0.245 0.000 1.394 483 H CB 1.191 31.079 29.762 0.211 0.000 1.357 483 H HN -0.140 nan 8.280 nan 0.000 0.600 484 P HA -0.196 nan 4.420 nan 0.000 0.216 484 P C 1.319 178.712 177.300 0.155 0.000 1.157 484 P CA 1.628 64.658 63.100 -0.116 0.000 0.880 484 P CB -0.318 31.233 31.700 -0.249 0.000 0.791 485 W N -0.098 121.336 121.300 0.223 0.000 2.538 485 W HA -0.036 4.623 4.660 -0.002 0.000 0.254 485 W C 1.131 177.766 176.519 0.194 0.000 1.249 485 W CA 1.144 58.635 57.345 0.242 0.000 1.253 485 W CB -0.576 29.055 29.460 0.285 0.000 1.130 485 W HN -0.130 nan 8.180 nan 0.000 0.618 486 L N 0.551 121.900 121.223 0.210 0.000 2.728 486 L HA 0.226 4.564 4.340 -0.003 0.000 0.238 486 L C 1.680 178.541 176.870 -0.014 0.000 1.143 486 L CA 0.213 55.074 54.840 0.035 0.000 0.937 486 L CB -0.822 41.382 42.059 0.242 0.000 1.225 486 L HN -0.102 nan 8.230 nan 0.000 0.507 487 Q N 0.797 120.596 119.800 -0.002 0.000 2.810 487 Q HA 0.263 4.601 4.340 -0.003 0.000 0.236 487 Q C -0.766 175.187 176.000 -0.078 0.000 1.278 487 Q CA -0.122 55.668 55.803 -0.022 0.000 1.065 487 Q CB 0.039 28.786 28.738 0.016 0.000 1.364 487 Q HN 0.155 nan 8.270 nan 0.000 0.570 488 D N 0.360 120.670 120.400 -0.149 0.000 2.473 488 D HA 0.397 5.035 4.640 -0.003 0.000 0.253 488 D C 1.137 177.343 176.300 -0.156 0.000 1.233 488 D CA 0.353 54.255 54.000 -0.163 0.000 0.908 488 D CB 1.221 41.875 40.800 -0.244 0.000 1.170 488 D HN 0.410 nan 8.370 nan 0.000 0.558 489 E N 2.217 122.361 120.200 -0.095 0.000 2.171 489 E HA -0.223 4.125 4.350 -0.003 0.000 0.197 489 E C 1.502 178.057 176.600 -0.074 0.000 0.997 489 E CA 2.365 58.723 56.400 -0.071 0.000 0.810 489 E CB -1.169 28.507 29.700 -0.039 0.000 0.738 489 E HN 0.731 nan 8.360 nan 0.000 0.467 490 D N -0.818 119.532 120.400 -0.083 0.000 2.097 490 D HA 0.022 4.660 4.640 -0.003 0.000 0.195 490 D C 2.434 178.682 176.300 -0.088 0.000 0.989 490 D CA 3.626 57.585 54.000 -0.070 0.000 0.827 490 D CB -0.916 39.844 40.800 -0.067 0.000 0.966 490 D HN 0.800 nan 8.370 nan 0.000 0.456 491 M N 0.033 119.531 119.600 -0.170 0.000 2.202 491 M HA 0.283 4.761 4.480 -0.003 0.000 0.262 491 M C 2.567 178.735 176.300 -0.219 0.000 1.063 491 M CA 2.983 58.136 55.300 -0.246 0.000 1.097 491 M CB -1.729 30.600 32.600 -0.451 0.000 1.382 491 M HN 0.762 nan 8.290 nan 0.000 0.413 492 K N 0.432 120.718 120.400 -0.191 0.000 2.387 492 K HA 0.559 4.877 4.320 -0.003 0.000 0.198 492 K C 1.905 178.542 176.600 0.060 0.000 1.022 492 K CA 1.125 57.391 56.287 -0.036 0.000 1.128 492 K CB -1.105 31.349 32.500 -0.076 0.000 0.853 492 K HN 0.944 nan 8.250 nan 0.000 0.523 493 R N -0.156 120.360 120.500 0.026 0.000 2.225 493 R HA 0.295 4.633 4.340 -0.003 0.000 0.194 493 R C 2.450 178.769 176.300 0.033 0.000 0.949 493 R CA 1.126 57.239 56.100 0.021 0.000 1.088 493 R CB -0.817 29.481 30.300 -0.003 0.000 1.106 493 R HN 0.551 nan 8.270 nan 0.000 0.566 494 K N -0.109 120.322 120.400 0.052 0.000 2.487 494 K HA 0.309 4.627 4.320 -0.003 0.000 0.192 494 K C 1.387 178.069 176.600 0.138 0.000 1.027 494 K CA 1.059 57.388 56.287 0.068 0.000 1.054 494 K CB -0.788 31.747 32.500 0.059 0.000 0.824 494 K HN 0.641 nan 8.250 nan 0.000 0.510 495 F N -0.551 119.395 119.950 -0.007 0.000 2.532 495 F HA 0.114 4.639 4.527 -0.003 0.000 0.278 495 F C 2.778 178.593 175.800 0.024 0.000 0.975 495 F CA 1.200 59.215 58.000 0.025 0.000 1.292 495 F CB 0.152 39.183 39.000 0.052 0.000 1.112 495 F HN 0.213 nan 8.300 nan 0.000 0.703 496 Q N 0.388 120.087 119.800 -0.169 0.000 2.368 496 Q HA -0.170 4.168 4.340 -0.003 0.000 0.210 496 Q C 1.131 176.991 176.000 -0.233 0.000 0.982 496 Q CA 2.196 57.834 55.803 -0.274 0.000 0.884 496 Q CB -1.105 27.612 28.738 -0.035 0.000 0.933 496 Q HN 0.609 nan 8.270 nan 0.000 0.460 497 D N -1.234 119.071 120.400 -0.160 0.000 2.379 497 D HA 0.174 4.812 4.640 -0.003 0.000 0.218 497 D C 2.098 178.325 176.300 -0.121 0.000 1.006 497 D CA 1.072 55.005 54.000 -0.110 0.000 0.893 497 D CB -0.090 40.678 40.800 -0.053 0.000 1.019 497 D HN 0.498 nan 8.370 nan 0.000 0.503 498 L N 0.468 121.613 121.223 -0.130 0.000 2.450 498 L HA 0.081 4.419 4.340 -0.003 0.000 0.224 498 L C 2.290 179.074 176.870 -0.143 0.000 1.149 498 L CA 1.162 55.946 54.840 -0.094 0.000 0.816 498 L CB -1.643 40.403 42.059 -0.022 0.000 0.932 498 L HN 0.098 nan 8.230 nan 0.000 0.449 499 L N -1.050 120.027 121.223 -0.244 0.000 2.095 499 L HA -0.118 4.220 4.340 -0.003 0.000 0.204 499 L C 2.918 179.706 176.870 -0.136 0.000 1.080 499 L CA 1.384 56.090 54.840 -0.223 0.000 0.759 499 L CB -0.329 41.542 42.059 -0.314 0.000 0.914 499 L HN 0.459 nan 8.230 nan 0.000 0.439 500 S N -0.184 115.444 115.700 -0.120 0.000 2.474 500 S HA -0.133 4.335 4.470 -0.003 0.000 0.235 500 S C 1.931 176.497 174.600 -0.057 0.000 0.997 500 S CA 1.146 59.299 58.200 -0.079 0.000 0.949 500 S CB -0.313 62.846 63.200 -0.068 0.000 0.766 500 S HN 0.592 nan 8.310 nan 0.000 0.517 501 E N 0.847 121.012 120.200 -0.058 0.000 2.511 501 E HA 0.136 4.484 4.350 -0.003 0.000 0.196 501 E C 1.505 178.087 176.600 -0.029 0.000 1.066 501 E CA 1.013 57.392 56.400 -0.035 0.000 0.871 501 E CB -1.203 28.481 29.700 -0.028 0.000 0.863 501 E HN 0.841 nan 8.360 nan 0.000 0.520 502 E N -0.547 119.630 120.200 -0.040 0.000 2.201 502 E HA 0.182 4.530 4.350 -0.003 0.000 0.193 502 E C 1.556 178.141 176.600 -0.025 0.000 0.957 502 E CA 0.620 57.002 56.400 -0.030 0.000 0.858 502 E CB -1.031 28.644 29.700 -0.041 0.000 0.816 502 E HN 0.854 nan 8.360 nan 0.000 0.475 503 N N 0.000 118.681 118.700 -0.032 0.000 1.763 503 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 503 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 503 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 503 N HN 0.000 nan 8.380 nan 0.000 0.667