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 1s9p_1_B DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIKLEGK VPMHKLF 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 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.953 175.900 0.089 0.000 1.272 234 Y CA 0.000 58.145 58.100 0.076 0.000 1.940 234 Y CB 0.000 38.490 38.460 0.049 0.000 1.050 235 N N 5.538 123.755 118.700 -0.806 0.000 2.397 235 N HA 0.186 4.927 4.740 0.000 0.000 0.291 235 N C -0.124 174.955 175.510 -0.718 0.000 1.065 235 N CA -0.418 52.289 53.050 -0.572 0.000 0.884 235 N CB 2.315 40.718 38.487 -0.140 0.000 1.551 235 N HN 0.800 nan 8.380 nan 0.000 0.487 236 K N 4.009 124.110 120.400 -0.498 0.000 2.009 236 K HA 0.004 4.324 4.320 0.000 0.000 0.210 236 K C 1.743 178.289 176.600 -0.091 0.000 1.049 236 K CA 1.500 57.661 56.287 -0.211 0.000 0.929 236 K CB -0.225 32.261 32.500 -0.023 0.000 0.714 236 K HN 0.626 nan 8.250 nan 0.000 0.440 237 I N 0.730 121.258 120.570 -0.070 0.000 2.163 237 I HA -0.245 3.925 4.170 0.000 0.000 0.243 237 I C 2.287 178.393 176.117 -0.017 0.000 1.085 237 I CA 1.150 62.440 61.300 -0.016 0.000 1.347 237 I CB -1.093 36.894 38.000 -0.021 0.000 1.044 237 I HN 0.014 nan 8.210 nan 0.000 0.408 238 V N 0.337 120.203 119.914 -0.079 0.000 2.343 238 V HA -0.239 3.881 4.120 0.000 0.000 0.247 238 V C 2.649 178.693 176.094 -0.084 0.000 1.051 238 V CA 1.905 64.139 62.300 -0.110 0.000 1.036 238 V CB -0.743 30.985 31.823 -0.158 0.000 0.654 238 V HN 0.353 nan 8.190 nan 0.000 0.451 239 S N -1.106 114.546 115.700 -0.080 0.000 2.370 239 S HA -0.266 4.204 4.470 0.000 0.000 0.226 239 S C 1.991 176.607 174.600 0.027 0.000 1.033 239 S CA 1.984 60.180 58.200 -0.007 0.000 1.011 239 S CB -0.416 62.813 63.200 0.049 0.000 0.852 239 S HN 0.815 nan 8.310 nan 0.000 0.457 240 H N 1.310 120.358 119.070 -0.037 0.000 2.353 240 H HA 0.103 4.659 4.556 0.000 0.000 0.300 240 H C 1.868 177.175 175.328 -0.034 0.000 1.090 240 H CA 1.470 57.500 56.048 -0.029 0.000 1.327 240 H CB -0.403 29.339 29.762 -0.032 0.000 1.383 240 H HN 0.263 nan 8.280 nan 0.000 0.508 241 L N -0.314 120.849 121.223 -0.100 0.000 2.079 241 L HA -0.188 4.152 4.340 0.000 0.000 0.210 241 L C 2.506 179.314 176.870 -0.104 0.000 1.081 241 L CA 0.972 55.744 54.840 -0.114 0.000 0.752 241 L CB -0.445 41.579 42.059 -0.059 0.000 0.896 241 L HN 0.319 nan 8.230 nan 0.000 0.433 242 L N -0.388 120.779 121.223 -0.093 0.000 1.989 242 L HA -0.209 4.131 4.340 0.000 0.000 0.211 242 L C 2.578 179.407 176.870 -0.068 0.000 1.071 242 L CA 1.589 56.390 54.840 -0.065 0.000 0.749 242 L CB -0.607 41.429 42.059 -0.037 0.000 0.890 242 L HN 0.250 nan 8.230 nan 0.000 0.431 243 V N -3.196 116.658 119.914 -0.101 0.000 2.759 243 V HA -0.059 4.061 4.120 0.000 0.000 0.256 243 V C 2.253 178.253 176.094 -0.157 0.000 1.080 243 V CA 1.354 63.591 62.300 -0.106 0.000 1.101 243 V CB -1.067 30.700 31.823 -0.093 0.000 0.698 243 V HN 0.333 nan 8.190 nan 0.000 0.477 244 A N -0.564 122.120 122.820 -0.228 0.000 2.206 244 A HA 0.078 4.398 4.320 0.000 0.000 0.211 244 A C 1.165 178.799 177.584 0.082 0.000 1.158 244 A CA 0.154 52.085 52.037 -0.176 0.000 0.761 244 A CB -0.481 18.350 19.000 -0.281 0.000 0.801 244 A HN 0.542 nan 8.150 nan 0.000 0.473 245 E N 1.570 121.794 120.200 0.040 0.000 2.493 245 E HA 0.141 4.491 4.350 0.000 0.000 0.255 245 E C -2.179 174.430 176.600 0.016 0.000 0.999 245 E CA -1.083 55.330 56.400 0.023 0.000 0.934 245 E CB 0.183 29.877 29.700 -0.010 0.000 0.940 245 E HN 0.299 nan 8.360 nan 0.000 0.473 246 P HA 0.020 nan 4.420 nan 0.000 0.272 246 P C -0.478 176.815 177.300 -0.012 0.000 1.240 246 P CA -0.090 63.015 63.100 0.009 0.000 0.791 246 P CB 0.649 32.343 31.700 -0.010 0.000 0.978 247 E N -0.052 120.149 120.200 0.001 0.000 2.322 247 E HA 0.277 4.627 4.350 0.000 0.000 0.257 247 E C -0.318 176.260 176.600 -0.037 0.000 1.155 247 E CA -0.827 55.571 56.400 -0.002 0.000 0.936 247 E CB 0.287 30.003 29.700 0.027 0.000 1.130 247 E HN 0.197 nan 8.360 nan 0.000 0.465 248 K N 0.632 120.992 120.400 -0.066 0.000 2.527 248 K HA 0.076 4.397 4.320 0.000 0.000 0.278 248 K C -0.365 176.084 176.600 -0.253 0.000 0.981 248 K CA 0.538 56.698 56.287 -0.212 0.000 1.009 248 K CB 0.092 32.396 32.500 -0.326 0.000 0.895 248 K HN 0.340 nan 8.250 nan 0.000 0.493 249 I N 2.996 123.371 120.570 -0.326 0.000 2.433 249 I HA 0.234 4.404 4.170 0.000 0.000 0.292 249 I C -0.710 175.186 176.117 -0.369 0.000 1.001 249 I CA -0.895 60.281 61.300 -0.207 0.000 1.119 249 I CB 0.990 38.935 38.000 -0.093 0.000 1.289 249 I HN 0.408 nan 8.210 nan 0.000 0.438 250 Y N 3.192 123.491 120.300 -0.001 0.000 2.387 250 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 250 Y C 1.065 176.950 175.900 -0.025 0.000 1.133 250 Y CA -0.524 57.577 58.100 0.001 0.000 1.152 250 Y CB 1.721 40.185 38.460 0.008 0.000 1.215 250 Y HN 0.636 nan 8.280 nan 0.000 0.466 251 A N 2.000 124.873 122.820 0.088 0.000 1.930 251 A HA 0.007 4.327 4.320 0.000 0.000 0.215 251 A C 0.912 178.462 177.584 -0.057 0.000 1.176 251 A CA 0.612 52.607 52.037 -0.069 0.000 0.632 251 A CB -0.595 18.263 19.000 -0.236 0.000 0.819 251 A HN 0.934 nan 8.150 nan 0.000 0.445 252 M N -0.381 119.243 119.600 0.040 0.000 2.632 252 M HA -0.097 4.384 4.480 0.000 0.000 0.184 252 M C -2.364 173.933 176.300 -0.005 0.000 0.976 252 M CA 0.140 55.457 55.300 0.029 0.000 0.612 252 M CB -1.716 30.897 32.600 0.022 0.000 1.181 252 M HN 0.322 nan 8.290 nan 0.000 0.840 253 P HA 0.123 nan 4.420 nan 0.000 0.271 253 P C -0.513 176.812 177.300 0.041 0.000 1.220 253 P CA 0.192 63.312 63.100 0.034 0.000 0.768 253 P CB 0.633 32.440 31.700 0.178 0.000 0.848 254 D N 4.074 124.489 120.400 0.025 0.000 2.316 254 D HA 0.160 4.800 4.640 0.000 0.000 0.245 254 D C -1.677 174.641 176.300 0.030 0.000 1.171 254 D CA -2.278 51.735 54.000 0.022 0.000 0.856 254 D CB 1.018 41.824 40.800 0.010 0.000 1.090 254 D HN 0.113 nan 8.370 nan 0.000 0.476 255 P HA -0.057 nan 4.420 nan 0.000 0.220 255 P C 1.192 178.504 177.300 0.021 0.000 1.152 255 P CA 1.082 64.198 63.100 0.027 0.000 0.812 255 P CB 0.058 31.773 31.700 0.024 0.000 0.792 256 T N -3.494 111.070 114.554 0.016 0.000 2.996 256 T HA -0.032 4.318 4.350 0.000 0.000 0.271 256 T C 0.709 175.417 174.700 0.014 0.000 1.126 256 T CA 0.527 62.635 62.100 0.013 0.000 1.103 256 T CB -1.012 67.861 68.868 0.009 0.000 0.870 256 T HN -0.163 nan 8.240 nan 0.000 0.528 257 V N 4.295 124.220 119.914 0.018 0.000 2.398 257 V HA 0.414 4.535 4.120 0.000 0.000 0.286 257 V C -2.183 173.926 176.094 0.024 0.000 1.026 257 V CA -2.371 59.941 62.300 0.019 0.000 0.868 257 V CB 1.654 33.488 31.823 0.020 0.000 0.982 257 V HN 0.266 nan 8.190 nan 0.000 0.443 258 P HA 0.210 nan 4.420 nan 0.000 0.280 258 P C -0.704 176.613 177.300 0.029 0.000 1.244 258 P CA -0.485 62.629 63.100 0.023 0.000 0.784 258 P CB 0.824 32.535 31.700 0.018 0.000 0.913 259 D N 1.173 121.593 120.400 0.033 0.000 2.525 259 D HA 0.182 4.822 4.640 0.000 0.000 0.235 259 D C 0.900 177.219 176.300 0.033 0.000 1.137 259 D CA 1.176 55.199 54.000 0.039 0.000 0.868 259 D CB 0.284 41.104 40.800 0.034 0.000 1.180 259 D HN 0.456 nan 8.370 nan 0.000 0.465 260 S N 0.652 116.375 115.700 0.038 0.000 2.815 260 S HA 0.254 4.724 4.470 0.000 0.000 0.296 260 S C 0.347 174.972 174.600 0.040 0.000 1.224 260 S CA -0.584 57.636 58.200 0.033 0.000 0.938 260 S CB 1.027 64.243 63.200 0.028 0.000 1.285 260 S HN 0.362 nan 8.310 nan 0.000 0.549 261 D N 0.497 120.919 120.400 0.038 0.000 2.201 261 D HA 0.013 4.653 4.640 0.000 0.000 0.209 261 D C 1.889 178.217 176.300 0.047 0.000 0.961 261 D CA 0.436 54.463 54.000 0.045 0.000 0.861 261 D CB -0.377 40.449 40.800 0.043 0.000 0.997 261 D HN 0.357 nan 8.370 nan 0.000 0.486 262 I N 1.485 122.077 120.570 0.038 0.000 2.361 262 I HA -0.186 3.984 4.170 0.000 0.000 0.251 262 I C 2.426 178.562 176.117 0.032 0.000 1.133 262 I CA 0.928 62.247 61.300 0.033 0.000 1.413 262 I CB -0.802 37.212 38.000 0.023 0.000 1.073 262 I HN 0.129 nan 8.210 nan 0.000 0.424 263 K N 1.222 121.645 120.400 0.038 0.000 2.031 263 K HA -0.100 4.220 4.320 0.000 0.000 0.205 263 K C 2.246 178.878 176.600 0.054 0.000 1.049 263 K CA 1.319 57.630 56.287 0.041 0.000 0.939 263 K CB 0.090 32.620 32.500 0.051 0.000 0.717 263 K HN 0.181 nan 8.250 nan 0.000 0.438 264 A N 1.728 124.600 122.820 0.086 0.000 1.865 264 A HA -0.144 4.176 4.320 0.000 0.000 0.217 264 A C 2.179 179.794 177.584 0.051 0.000 1.191 264 A CA 1.445 53.562 52.037 0.134 0.000 0.623 264 A CB -0.745 18.329 19.000 0.123 0.000 0.826 264 A HN 0.325 nan 8.150 nan 0.000 0.444 265 L N -0.882 120.366 121.223 0.041 0.000 2.046 265 L HA -0.164 4.177 4.340 0.000 0.000 0.208 265 L C 2.802 179.680 176.870 0.014 0.000 1.077 265 L CA 1.728 56.589 54.840 0.035 0.000 0.747 265 L CB -0.958 41.142 42.059 0.069 0.000 0.896 265 L HN 0.348 nan 8.230 nan 0.000 0.432 266 T N -1.018 113.540 114.554 0.007 0.000 2.708 266 T HA -0.179 4.172 4.350 0.000 0.000 0.266 266 T C 1.911 176.578 174.700 -0.054 0.000 1.037 266 T CA 1.980 64.076 62.100 -0.007 0.000 1.146 266 T CB -0.265 68.600 68.868 -0.004 0.000 0.865 266 T HN 0.375 nan 8.240 nan 0.000 0.435 267 T N 2.527 117.020 114.554 -0.101 0.000 2.708 267 T HA 0.018 4.369 4.350 0.000 0.000 0.266 267 T C 2.016 176.548 174.700 -0.279 0.000 1.037 267 T CA 0.953 62.915 62.100 -0.230 0.000 1.146 267 T CB -0.510 68.120 68.868 -0.397 0.000 0.865 267 T HN 0.237 nan 8.240 nan 0.000 0.435 268 L N 0.391 121.463 121.223 -0.252 0.000 2.046 268 L HA -0.116 4.224 4.340 0.000 0.000 0.208 268 L C 2.934 179.713 176.870 -0.152 0.000 1.077 268 L CA 0.931 55.618 54.840 -0.255 0.000 0.747 268 L CB -0.712 41.181 42.059 -0.276 0.000 0.896 268 L HN 0.389 nan 8.230 nan 0.000 0.432 269 C N -0.294 118.966 119.300 -0.067 0.000 2.429 269 C HA -0.190 4.270 4.460 0.000 0.000 0.277 269 C C 2.531 177.502 174.990 -0.032 0.000 1.262 269 C CA 1.095 60.112 59.018 -0.001 0.000 1.733 269 C CB -0.731 27.077 27.740 0.113 0.000 2.010 269 C HN 0.591 nan 8.230 nan 0.000 0.483 270 D N 0.295 120.665 120.400 -0.049 0.000 2.144 270 D HA -0.133 4.507 4.640 0.000 0.000 0.200 270 D C 1.952 178.215 176.300 -0.063 0.000 0.978 270 D CA 0.811 54.782 54.000 -0.049 0.000 0.833 270 D CB -0.196 40.572 40.800 -0.054 0.000 0.961 270 D HN 0.303 nan 8.370 nan 0.000 0.470 271 L N 0.408 121.572 121.223 -0.098 0.000 2.046 271 L HA -0.015 4.325 4.340 0.000 0.000 0.208 271 L C 2.118 178.952 176.870 -0.059 0.000 1.077 271 L CA 2.187 56.974 54.840 -0.088 0.000 0.747 271 L CB -0.969 41.013 42.059 -0.129 0.000 0.896 271 L HN 0.076 nan 8.230 nan 0.000 0.432 272 A N -0.889 121.891 122.820 -0.066 0.000 1.902 272 A HA -0.209 4.111 4.320 0.000 0.000 0.217 272 A C 2.037 179.592 177.584 -0.048 0.000 1.181 272 A CA 1.753 53.762 52.037 -0.047 0.000 0.623 272 A CB -0.867 18.088 19.000 -0.074 0.000 0.818 272 A HN 0.538 nan 8.150 nan 0.000 0.443 273 D N -0.396 119.970 120.400 -0.057 0.000 2.104 273 D HA -0.145 4.495 4.640 0.000 0.000 0.194 273 D C 2.209 178.488 176.300 -0.035 0.000 0.994 273 D CA 1.276 55.244 54.000 -0.053 0.000 0.830 273 D CB -0.284 40.495 40.800 -0.035 0.000 0.959 273 D HN 0.446 nan 8.370 nan 0.000 0.452 274 R N 0.442 120.926 120.500 -0.027 0.000 2.115 274 R HA -0.024 4.316 4.340 0.000 0.000 0.226 274 R C 2.189 178.482 176.300 -0.012 0.000 1.100 274 R CA 0.709 56.800 56.100 -0.014 0.000 0.980 274 R CB -0.030 30.264 30.300 -0.009 0.000 0.875 274 R HN 0.324 nan 8.270 nan 0.000 0.445 275 E N 0.663 120.852 120.200 -0.019 0.000 2.150 275 E HA -0.132 4.218 4.350 0.000 0.000 0.193 275 E C 1.973 178.570 176.600 -0.005 0.000 0.985 275 E CA 0.727 57.115 56.400 -0.020 0.000 0.814 275 E CB 0.021 29.707 29.700 -0.023 0.000 0.752 275 E HN 0.294 nan 8.360 nan 0.000 0.466 276 L N 0.452 121.674 121.223 -0.002 0.000 2.093 276 L HA -0.169 4.171 4.340 0.000 0.000 0.208 276 L C 2.422 179.303 176.870 0.019 0.000 1.085 276 L CA 0.645 55.491 54.840 0.009 0.000 0.755 276 L CB -0.281 41.752 42.059 -0.044 0.000 0.904 276 L HN 0.048 nan 8.230 nan 0.000 0.435 277 V N -0.741 119.179 119.914 0.010 0.000 2.343 277 V HA -0.253 3.867 4.120 0.000 0.000 0.247 277 V C 2.374 178.496 176.094 0.047 0.000 1.051 277 V CA 1.551 63.865 62.300 0.023 0.000 1.036 277 V CB -0.250 31.582 31.823 0.016 0.000 0.654 277 V HN 0.211 nan 8.190 nan 0.000 0.451 278 V N -0.436 119.503 119.914 0.042 0.000 2.515 278 V HA -0.206 3.914 4.120 0.000 0.000 0.250 278 V C 2.134 178.291 176.094 0.105 0.000 1.058 278 V CA 1.838 64.175 62.300 0.061 0.000 1.064 278 V CB -0.422 31.416 31.823 0.025 0.000 0.675 278 V HN 0.444 nan 8.190 nan 0.000 0.461 279 I N -0.469 120.151 120.570 0.084 0.000 2.252 279 I HA -0.226 3.944 4.170 0.000 0.000 0.245 279 I C 2.262 178.527 176.117 0.246 0.000 1.102 279 I CA 1.639 63.029 61.300 0.151 0.000 1.385 279 I CB -0.183 37.867 38.000 0.084 0.000 1.064 279 I HN 0.235 nan 8.210 nan 0.000 0.414 280 I N 0.536 121.195 120.570 0.148 0.000 2.226 280 I HA -0.238 3.932 4.170 0.000 0.000 0.245 280 I C 2.562 178.738 176.117 0.097 0.000 1.100 280 I CA 1.691 63.064 61.300 0.120 0.000 1.374 280 I CB -0.719 37.333 38.000 0.086 0.000 1.057 280 I HN 0.270 nan 8.210 nan 0.000 0.413 281 G N -0.265 108.601 108.800 0.110 0.000 2.421 281 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 281 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 281 G C 1.382 176.349 174.900 0.111 0.000 1.143 281 G CA 0.310 45.459 45.100 0.082 0.000 0.784 281 G HN 0.556 nan 8.290 nan 0.000 0.541 282 W N 1.860 123.159 121.300 -0.002 0.000 2.381 282 W HA 0.129 4.789 4.660 0.000 0.000 0.301 282 W C 2.527 178.990 176.519 -0.092 0.000 1.205 282 W CA 1.918 59.270 57.345 0.011 0.000 1.285 282 W CB -0.210 29.222 29.460 -0.048 0.000 1.133 282 W HN 0.206 nan 8.180 nan 0.000 0.521 283 A N 0.939 123.528 122.820 -0.386 0.000 1.940 283 A HA -0.239 4.081 4.320 0.000 0.000 0.219 283 A C 1.913 179.059 177.584 -0.730 0.000 1.176 283 A CA 2.045 53.474 52.037 -1.012 0.000 0.631 283 A CB -0.787 17.662 19.000 -0.919 0.000 0.814 283 A HN 0.429 nan 8.150 nan 0.000 0.446 284 K N -0.983 119.235 120.400 -0.303 0.000 2.360 284 K HA -0.114 4.207 4.320 0.000 0.000 0.201 284 K C 1.208 177.630 176.600 -0.297 0.000 1.046 284 K CA 1.102 57.295 56.287 -0.156 0.000 0.945 284 K CB -0.164 32.208 32.500 -0.214 0.000 0.750 284 K HN 0.608 nan 8.250 nan 0.000 0.464 285 H N -0.240 118.728 119.070 -0.169 0.000 2.539 285 H HA 0.170 4.726 4.556 0.000 0.000 0.269 285 H C 0.343 175.619 175.328 -0.086 0.000 0.980 285 H CA 0.082 56.088 56.048 -0.070 0.000 1.152 285 H CB 0.187 29.902 29.762 -0.080 0.000 1.407 285 H HN 0.063 nan 8.280 nan 0.000 0.564 286 I N 3.473 123.898 120.570 -0.241 0.000 2.471 286 I HA 0.065 4.235 4.170 0.000 0.000 0.286 286 I C -1.968 174.131 176.117 -0.029 0.000 1.079 286 I CA -1.787 59.377 61.300 -0.225 0.000 1.398 286 I CB 0.820 38.526 38.000 -0.489 0.000 1.403 286 I HN -0.216 nan 8.210 nan 0.000 0.530 287 P HA -0.032 nan 4.420 nan 0.000 0.255 287 P C 0.761 178.068 177.300 0.011 0.000 1.173 287 P CA 0.823 63.912 63.100 -0.018 0.000 0.780 287 P CB 0.181 31.859 31.700 -0.037 0.000 0.758 288 G N 2.522 111.331 108.800 0.015 0.000 2.175 288 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 288 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 288 G C 0.616 175.536 174.900 0.033 0.000 0.982 288 G CA 0.069 45.177 45.100 0.014 0.000 0.641 288 G HN 0.482 nan 8.290 nan 0.000 0.527 289 F N 2.764 122.662 119.950 -0.087 0.000 2.118 289 F HA 0.070 4.597 4.527 0.000 0.000 0.293 289 F C 2.672 178.425 175.800 -0.080 0.000 1.102 289 F CA 2.370 60.315 58.000 -0.093 0.000 1.247 289 F CB -0.268 38.645 39.000 -0.146 0.000 1.017 289 F HN 0.314 nan 8.300 nan 0.000 0.475 290 S N -1.120 114.583 115.700 0.005 0.000 2.547 290 S HA -0.129 4.341 4.470 0.000 0.000 0.235 290 S C 1.659 176.183 174.600 -0.126 0.000 0.980 290 S CA 0.999 59.147 58.200 -0.088 0.000 0.941 290 S CB -1.448 61.749 63.200 -0.005 0.000 0.763 290 S HN 0.575 nan 8.310 nan 0.000 0.532 291 T N -0.211 114.276 114.554 -0.112 0.000 3.088 291 T HA 0.338 4.688 4.350 0.000 0.000 0.259 291 T C 0.611 175.239 174.700 -0.120 0.000 1.122 291 T CA -0.215 61.830 62.100 -0.092 0.000 1.095 291 T CB -0.474 68.359 68.868 -0.058 0.000 0.930 291 T HN 0.291 nan 8.240 nan 0.000 0.508 292 L N 2.618 123.724 121.223 -0.195 0.000 2.456 292 L HA 0.374 4.714 4.340 0.000 0.000 0.257 292 L C 0.987 177.751 176.870 -0.176 0.000 1.162 292 L CA -0.916 53.808 54.840 -0.193 0.000 0.808 292 L CB 0.564 42.454 42.059 -0.282 0.000 1.136 292 L HN 0.273 nan 8.230 nan 0.000 0.466 293 S N 0.666 116.289 115.700 -0.128 0.000 2.560 293 S HA -0.001 4.469 4.470 0.000 0.000 0.284 293 S C 0.897 175.422 174.600 -0.124 0.000 1.327 293 S CA -0.591 57.549 58.200 -0.100 0.000 1.055 293 S CB 0.691 63.851 63.200 -0.067 0.000 0.868 293 S HN 0.529 nan 8.310 nan 0.000 0.506 294 L N 3.018 124.182 121.223 -0.099 0.000 2.263 294 L HA -0.033 4.307 4.340 0.000 0.000 0.216 294 L C 2.550 179.376 176.870 -0.074 0.000 1.111 294 L CA 2.156 56.940 54.840 -0.093 0.000 0.773 294 L CB -1.432 40.592 42.059 -0.058 0.000 0.906 294 L HN 0.993 nan 8.230 nan 0.000 0.439 295 A N -1.120 121.664 122.820 -0.060 0.000 1.855 295 A HA -0.184 4.136 4.320 0.000 0.000 0.215 295 A C 2.028 179.592 177.584 -0.033 0.000 1.191 295 A CA 1.687 53.701 52.037 -0.038 0.000 0.613 295 A CB -0.664 18.318 19.000 -0.029 0.000 0.829 295 A HN 0.407 nan 8.150 nan 0.000 0.442 296 D N -0.743 119.623 120.400 -0.058 0.000 2.144 296 D HA -0.140 4.500 4.640 0.000 0.000 0.199 296 D C 2.100 178.340 176.300 -0.099 0.000 0.984 296 D CA 1.291 55.256 54.000 -0.057 0.000 0.834 296 D CB -0.328 40.423 40.800 -0.081 0.000 0.955 296 D HN 0.601 nan 8.370 nan 0.000 0.465 297 Q N -0.482 119.191 119.800 -0.212 0.000 2.030 297 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 297 Q C 2.179 178.177 176.000 -0.003 0.000 0.986 297 Q CA 1.179 56.769 55.803 -0.356 0.000 0.843 297 Q CB -0.051 28.438 28.738 -0.415 0.000 0.904 297 Q HN 0.269 nan 8.270 nan 0.000 0.420 298 M N -0.758 118.855 119.600 0.021 0.000 2.319 298 M HA -0.124 4.356 4.480 0.000 0.000 0.265 298 M C 2.133 178.503 176.300 0.117 0.000 1.068 298 M CA 0.800 56.152 55.300 0.086 0.000 1.118 298 M CB 0.231 32.856 32.600 0.042 0.000 1.395 298 M HN 0.101 nan 8.290 nan 0.000 0.435 299 S N 0.629 116.388 115.700 0.098 0.000 2.368 299 S HA -0.043 4.427 4.470 0.000 0.000 0.224 299 S C 1.741 176.447 174.600 0.175 0.000 1.029 299 S CA 0.994 59.281 58.200 0.144 0.000 0.988 299 S CB -0.253 63.028 63.200 0.134 0.000 0.838 299 S HN 0.411 nan 8.310 nan 0.000 0.462 300 L N 0.994 122.322 121.223 0.176 0.000 2.017 300 L HA -0.103 4.237 4.340 0.000 0.000 0.208 300 L C 2.291 179.312 176.870 0.252 0.000 1.073 300 L CA 1.160 56.130 54.840 0.216 0.000 0.745 300 L CB -0.749 41.485 42.059 0.291 0.000 0.894 300 L HN 0.290 nan 8.230 nan 0.000 0.432 301 L N -0.363 121.037 121.223 0.294 0.000 2.046 301 L HA -0.255 4.085 4.340 0.000 0.000 0.208 301 L C 2.784 179.855 176.870 0.336 0.000 1.077 301 L CA 1.342 56.358 54.840 0.294 0.000 0.747 301 L CB -0.487 41.736 42.059 0.273 0.000 0.896 301 L HN 0.399 nan 8.230 nan 0.000 0.432 302 Q N -0.443 119.531 119.800 0.290 0.000 2.124 302 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 302 Q C 2.123 178.387 176.000 0.441 0.000 0.977 302 Q CA 1.967 57.977 55.803 0.345 0.000 0.850 302 Q CB 0.107 28.989 28.738 0.240 0.000 0.901 302 Q HN 0.402 nan 8.270 nan 0.000 0.429 303 S N -0.609 115.267 115.700 0.293 0.000 2.446 303 S HA 0.132 4.602 4.470 0.000 0.000 0.225 303 S C 1.378 176.051 174.600 0.122 0.000 1.016 303 S CA 0.619 58.939 58.200 0.200 0.000 0.943 303 S CB 0.411 63.694 63.200 0.139 0.000 0.786 303 S HN 0.504 nan 8.310 nan 0.000 0.508 304 A N 0.983 123.897 122.820 0.157 0.000 2.431 304 A HA 0.182 4.502 4.320 0.000 0.000 0.239 304 A C 1.618 179.231 177.584 0.048 0.000 1.230 304 A CA -0.360 51.718 52.037 0.068 0.000 0.928 304 A CB -0.502 18.559 19.000 0.102 0.000 1.006 304 A HN 0.748 nan 8.150 nan 0.000 0.520 305 W N -0.749 120.583 121.300 0.053 0.000 2.321 305 W HA -0.280 4.380 4.660 0.000 0.000 0.306 305 W C 1.394 177.901 176.519 -0.021 0.000 1.217 305 W CA 1.779 59.136 57.345 0.020 0.000 1.257 305 W CB -1.091 28.381 29.460 0.020 0.000 1.145 305 W HN 0.355 nan 8.180 nan 0.000 0.509 306 M N 1.867 120.899 119.600 -0.946 0.000 2.200 306 M HA -0.079 4.401 4.480 0.000 0.000 0.265 306 M C 2.087 178.173 176.300 -0.358 0.000 1.066 306 M CA 1.900 56.697 55.300 -0.837 0.000 1.127 306 M CB -0.734 31.161 32.600 -1.176 0.000 1.379 306 M HN 0.044 nan 8.290 nan 0.000 0.420 307 E N -0.188 119.853 120.200 -0.266 0.000 2.077 307 E HA -0.189 4.161 4.350 0.000 0.000 0.193 307 E C 2.008 178.554 176.600 -0.089 0.000 0.989 307 E CA 1.701 58.022 56.400 -0.132 0.000 0.800 307 E CB -0.329 29.321 29.700 -0.083 0.000 0.746 307 E HN 0.568 nan 8.360 nan 0.000 0.452 308 I N 0.911 121.431 120.570 -0.084 0.000 2.252 308 I HA -0.270 3.901 4.170 0.000 0.000 0.245 308 I C 2.351 178.408 176.117 -0.100 0.000 1.102 308 I CA 0.876 62.112 61.300 -0.107 0.000 1.385 308 I CB -0.184 37.758 38.000 -0.096 0.000 1.064 308 I HN 0.099 nan 8.210 nan 0.000 0.414 309 L N 0.237 121.421 121.223 -0.065 0.000 2.017 309 L HA -0.230 4.110 4.340 0.000 0.000 0.208 309 L C 2.572 179.424 176.870 -0.029 0.000 1.073 309 L CA 1.182 56.001 54.840 -0.035 0.000 0.745 309 L CB -0.477 41.579 42.059 -0.005 0.000 0.894 309 L HN 0.226 nan 8.230 nan 0.000 0.432 310 I N -0.495 120.044 120.570 -0.050 0.000 2.226 310 I HA -0.280 3.890 4.170 0.000 0.000 0.245 310 I C 2.525 178.644 176.117 0.003 0.000 1.100 310 I CA 1.348 62.630 61.300 -0.030 0.000 1.374 310 I CB -0.919 37.054 38.000 -0.046 0.000 1.057 310 I HN 0.251 nan 8.210 nan 0.000 0.413 311 L N 1.356 122.598 121.223 0.031 0.000 2.131 311 L HA -0.095 4.245 4.340 0.000 0.000 0.210 311 L C 2.423 179.406 176.870 0.189 0.000 1.092 311 L CA 1.972 56.885 54.840 0.121 0.000 0.759 311 L CB -1.265 40.852 42.059 0.096 0.000 0.903 311 L HN 0.218 nan 8.230 nan 0.000 0.435 312 G N -1.478 107.393 108.800 0.118 0.000 2.433 312 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 312 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 312 G C 1.565 176.434 174.900 -0.052 0.000 1.186 312 G CA 1.025 46.178 45.100 0.089 0.000 0.779 312 G HN 0.296 nan 8.290 nan 0.000 0.543 313 V N 0.684 120.543 119.914 -0.092 0.000 2.287 313 V HA -0.207 3.913 4.120 0.000 0.000 0.248 313 V C 3.033 178.989 176.094 -0.230 0.000 1.053 313 V CA 1.640 63.803 62.300 -0.229 0.000 1.027 313 V CB -0.753 30.867 31.823 -0.338 0.000 0.646 313 V HN 0.235 nan 8.190 nan 0.000 0.447 314 V N -0.911 118.926 119.914 -0.128 0.000 2.255 314 V HA -0.333 3.787 4.120 0.000 0.000 0.247 314 V C 2.238 178.254 176.094 -0.131 0.000 1.051 314 V CA 2.693 64.947 62.300 -0.076 0.000 1.018 314 V CB -0.835 31.034 31.823 0.077 0.000 0.641 314 V HN 0.623 nan 8.190 nan 0.000 0.445 315 Y N 1.333 121.436 120.300 -0.328 0.000 2.128 315 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 315 Y C 2.672 178.325 175.900 -0.410 0.000 1.154 315 Y CA 1.786 59.555 58.100 -0.551 0.000 1.149 315 Y CB -0.268 37.381 38.460 -1.352 0.000 0.976 315 Y HN 0.121 nan 8.280 nan 0.000 0.505 316 R N -0.789 119.490 120.500 -0.369 0.000 2.285 316 R HA -0.058 4.282 4.340 0.000 0.000 0.213 316 R C 1.693 177.776 176.300 -0.362 0.000 1.068 316 R CA 1.138 57.027 56.100 -0.351 0.000 1.004 316 R CB -0.214 29.925 30.300 -0.267 0.000 0.873 316 R HN 0.217 nan 8.270 nan 0.000 0.467 317 S N 0.423 115.921 115.700 -0.336 0.000 2.540 317 S HA 0.168 4.638 4.470 0.000 0.000 0.218 317 S C 1.623 176.175 174.600 -0.081 0.000 0.977 317 S CA -0.201 57.828 58.200 -0.285 0.000 0.918 317 S CB 0.272 63.298 63.200 -0.289 0.000 0.806 317 S HN 0.177 nan 8.310 nan 0.000 0.496 318 L N 1.077 122.208 121.223 -0.153 0.000 2.079 318 L HA -0.109 4.231 4.340 0.000 0.000 0.210 318 L C 2.094 178.954 176.870 -0.018 0.000 1.081 318 L CA 1.052 55.827 54.840 -0.109 0.000 0.752 318 L CB -0.548 41.363 42.059 -0.246 0.000 0.896 318 L HN 0.250 nan 8.230 nan 0.000 0.433 319 S N -1.300 114.428 115.700 0.047 0.000 2.562 319 S HA 0.122 4.592 4.470 0.000 0.000 0.221 319 S C 0.610 175.178 174.600 -0.053 0.000 0.975 319 S CA 0.279 58.471 58.200 -0.015 0.000 0.918 319 S CB -0.110 63.033 63.200 -0.094 0.000 0.772 319 S HN 0.115 nan 8.310 nan 0.000 0.531 320 F N 1.736 121.621 119.950 -0.109 0.000 2.377 320 F HA 0.629 5.156 4.527 0.000 0.000 0.335 320 F C 0.840 176.597 175.800 -0.073 0.000 1.099 320 F CA -0.759 57.190 58.000 -0.086 0.000 1.072 320 F CB 0.556 39.500 39.000 -0.093 0.000 1.417 320 F HN -0.034 nan 8.300 nan 0.000 0.495 321 E N -0.500 119.788 120.200 0.147 0.000 2.260 321 E HA 0.361 4.711 4.350 0.000 0.000 0.266 321 E C -0.898 175.733 176.600 0.052 0.000 0.887 321 E CA -0.842 55.592 56.400 0.058 0.000 0.777 321 E CB 0.832 30.540 29.700 0.014 0.000 1.205 321 E HN 0.673 nan 8.360 nan 0.000 0.414 322 D N 1.109 121.523 120.400 0.023 0.000 2.811 322 D HA -0.160 4.480 4.640 0.000 0.000 0.231 322 D C -0.153 176.148 176.300 0.001 0.000 1.157 322 D CA 1.961 55.965 54.000 0.005 0.000 0.716 322 D CB -0.765 40.038 40.800 0.004 0.000 1.077 322 D HN 0.784 nan 8.370 nan 0.000 0.428 323 E N -0.688 119.512 120.200 -0.001 0.000 2.340 323 E HA 0.616 4.966 4.350 0.000 0.000 0.273 323 E C -0.254 176.242 176.600 -0.173 0.000 0.891 323 E CA -0.816 55.555 56.400 -0.049 0.000 0.757 323 E CB 2.059 31.777 29.700 0.030 0.000 1.231 323 E HN -0.027 nan 8.360 nan 0.000 0.439 324 L N 2.221 123.301 121.223 -0.238 0.000 2.319 324 L HA 0.384 4.724 4.340 0.000 0.000 0.281 324 L C -0.627 175.959 176.870 -0.474 0.000 1.005 324 L CA -0.990 53.611 54.840 -0.399 0.000 0.828 324 L CB 1.722 43.508 42.059 -0.456 0.000 1.227 324 L HN 0.307 nan 8.230 nan 0.000 0.415 325 V N 4.175 123.748 119.914 -0.568 0.000 2.223 325 V HA 0.005 4.125 4.120 0.000 0.000 0.249 325 V C 0.615 176.507 176.094 -0.337 0.000 1.233 325 V CA -0.066 61.949 62.300 -0.475 0.000 1.131 325 V CB -0.417 31.034 31.823 -0.620 0.000 1.298 325 V HN 0.632 nan 8.190 nan 0.000 0.498 326 Y N 2.481 122.729 120.300 -0.087 0.000 2.421 326 Y HA 0.247 4.797 4.550 0.000 0.000 0.292 326 Y C 1.303 177.176 175.900 -0.044 0.000 1.136 326 Y CA 1.030 59.115 58.100 -0.026 0.000 1.255 326 Y CB 0.244 38.761 38.460 0.095 0.000 0.991 326 Y HN 0.666 nan 8.280 nan 0.000 0.552 327 A N -1.430 121.438 122.820 0.081 0.000 2.586 327 A HA 0.332 4.652 4.320 0.000 0.000 0.291 327 A C -0.134 177.451 177.584 0.003 0.000 1.062 327 A CA -0.484 51.550 52.037 -0.004 0.000 0.666 327 A CB 0.131 19.153 19.000 0.037 0.000 1.281 327 A HN -0.038 nan 8.150 nan 0.000 0.421 328 D N 0.653 121.037 120.400 -0.026 0.000 2.218 328 D HA -0.104 4.536 4.640 0.000 0.000 0.204 328 D C 0.717 177.106 176.300 0.148 0.000 0.976 328 D CA 1.972 56.011 54.000 0.065 0.000 0.853 328 D CB 0.103 40.981 40.800 0.130 0.000 0.939 328 D HN 0.680 nan 8.370 nan 0.000 0.481 329 D N -1.610 118.922 120.400 0.220 0.000 2.388 329 D HA -0.079 4.561 4.640 0.000 0.000 0.221 329 D C -0.412 176.060 176.300 0.286 0.000 1.133 329 D CA -0.479 53.660 54.000 0.232 0.000 0.831 329 D CB -0.481 40.478 40.800 0.265 0.000 0.962 329 D HN 0.115 nan 8.370 nan 0.000 0.502 330 Y N 0.879 121.212 120.300 0.055 0.000 2.517 330 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 330 Y C -1.234 174.692 175.900 0.044 0.000 1.130 330 Y CA -0.914 57.219 58.100 0.054 0.000 1.280 330 Y CB 0.316 38.816 38.460 0.066 0.000 1.101 330 Y HN -0.133 nan 8.280 nan 0.000 0.610 331 I N 4.810 125.324 120.570 -0.094 0.000 2.336 331 I HA 0.407 4.577 4.170 0.000 0.000 0.292 331 I C -0.296 175.713 176.117 -0.181 0.000 0.991 331 I CA -0.490 60.724 61.300 -0.143 0.000 1.227 331 I CB 1.380 39.305 38.000 -0.124 0.000 1.366 331 I HN 0.356 nan 8.210 nan 0.000 0.466 332 M N 6.170 125.691 119.600 -0.131 0.000 2.205 332 M HA 0.285 4.765 4.480 0.000 0.000 0.344 332 M C -0.709 175.551 176.300 -0.066 0.000 1.085 332 M CA -0.752 54.486 55.300 -0.103 0.000 1.001 332 M CB 1.523 34.127 32.600 0.007 0.000 1.626 332 M HN 0.531 nan 8.290 nan 0.000 0.442 333 D N 1.325 121.692 120.400 -0.054 0.000 2.494 333 D HA 0.155 4.795 4.640 0.000 0.000 0.259 333 D C 0.518 176.807 176.300 -0.019 0.000 1.109 333 D CA -0.561 53.422 54.000 -0.028 0.000 1.040 333 D CB 0.677 41.467 40.800 -0.016 0.000 1.175 333 D HN 0.691 nan 8.370 nan 0.000 0.584 334 E N -0.450 119.744 120.200 -0.010 0.000 2.097 334 E HA -0.242 4.108 4.350 0.000 0.000 0.196 334 E C 1.076 177.673 176.600 -0.005 0.000 1.000 334 E CA 1.620 58.017 56.400 -0.005 0.000 0.804 334 E CB 0.063 29.761 29.700 -0.002 0.000 0.740 334 E HN 0.384 nan 8.360 nan 0.000 0.454 335 D N -0.045 120.350 120.400 -0.008 0.000 2.117 335 D HA -0.171 4.469 4.640 0.000 0.000 0.197 335 D C 2.020 178.314 176.300 -0.011 0.000 0.987 335 D CA 1.118 55.114 54.000 -0.007 0.000 0.829 335 D CB -0.081 40.714 40.800 -0.009 0.000 0.961 335 D HN 0.379 nan 8.370 nan 0.000 0.460 336 Q N 0.393 120.179 119.800 -0.024 0.000 2.167 336 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 336 Q C 2.347 178.338 176.000 -0.016 0.000 0.970 336 Q CA 0.801 56.583 55.803 -0.035 0.000 0.855 336 Q CB 0.086 28.774 28.738 -0.084 0.000 0.911 336 Q HN 0.058 nan 8.270 nan 0.000 0.438 337 S N 0.917 116.614 115.700 -0.006 0.000 2.368 337 S HA -0.135 4.335 4.470 0.000 0.000 0.225 337 S C 1.702 176.312 174.600 0.017 0.000 1.030 337 S CA 1.130 59.336 58.200 0.011 0.000 0.999 337 S CB -0.061 63.148 63.200 0.016 0.000 0.844 337 S HN 0.273 nan 8.310 nan 0.000 0.459 338 K N 0.933 121.342 120.400 0.015 0.000 2.057 338 K HA 0.016 4.336 4.320 0.000 0.000 0.207 338 K C 1.969 178.584 176.600 0.024 0.000 1.049 338 K CA 0.958 57.257 56.287 0.021 0.000 0.931 338 K CB -0.310 32.199 32.500 0.015 0.000 0.714 338 K HN 0.291 nan 8.250 nan 0.000 0.440 339 L N 0.077 121.311 121.223 0.018 0.000 2.083 339 L HA -0.144 4.196 4.340 0.000 0.000 0.209 339 L C 2.333 179.221 176.870 0.032 0.000 1.083 339 L CA 1.089 55.942 54.840 0.021 0.000 0.752 339 L CB -0.458 41.608 42.059 0.013 0.000 0.899 339 L HN 0.211 nan 8.230 nan 0.000 0.433 340 A N -0.596 122.244 122.820 0.033 0.000 2.208 340 A HA 0.258 4.578 4.320 0.000 0.000 0.209 340 A C 1.612 179.239 177.584 0.072 0.000 1.161 340 A CA 0.720 52.786 52.037 0.047 0.000 0.782 340 A CB -0.296 18.725 19.000 0.036 0.000 0.816 340 A HN 0.511 nan 8.150 nan 0.000 0.477 341 G N -0.950 107.892 108.800 0.069 0.000 2.225 341 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 341 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 341 G C 0.236 175.224 174.900 0.148 0.000 1.060 341 G CA 0.409 45.573 45.100 0.106 0.000 0.833 341 G HN 0.592 nan 8.290 nan 0.000 0.498 342 L N -0.809 120.450 121.223 0.060 0.000 3.267 342 L HA 0.328 4.668 4.340 0.000 0.000 0.289 342 L C 2.152 179.026 176.870 0.007 0.000 1.260 342 L CA -0.429 54.403 54.840 -0.014 0.000 1.034 342 L CB 0.322 42.334 42.059 -0.078 0.000 1.413 342 L HN 0.256 nan 8.230 nan 0.000 0.594 343 L N 0.386 121.629 121.223 0.033 0.000 1.994 343 L HA -0.172 4.168 4.340 0.000 0.000 0.208 343 L C 1.915 178.799 176.870 0.024 0.000 1.071 343 L CA 2.127 56.983 54.840 0.026 0.000 0.745 343 L CB -0.197 41.878 42.059 0.027 0.000 0.892 343 L HN 0.229 nan 8.230 nan 0.000 0.431 344 D N -0.791 119.632 120.400 0.038 0.000 2.117 344 D HA -0.171 4.469 4.640 0.000 0.000 0.198 344 D C 2.135 178.451 176.300 0.026 0.000 0.982 344 D CA 1.426 55.448 54.000 0.037 0.000 0.828 344 D CB -0.283 40.550 40.800 0.055 0.000 0.967 344 D HN 0.303 nan 8.370 nan 0.000 0.464 345 L N 1.178 122.412 121.223 0.018 0.000 2.027 345 L HA -0.089 4.251 4.340 0.000 0.000 0.206 345 L C 1.499 178.366 176.870 -0.005 0.000 1.074 345 L CA 1.682 56.516 54.840 -0.010 0.000 0.745 345 L CB -0.721 41.276 42.059 -0.104 0.000 0.898 345 L HN -0.125 nan 8.230 nan 0.000 0.433 346 N N 0.072 118.774 118.700 0.003 0.000 2.244 346 N HA -0.147 4.593 4.740 0.000 0.000 0.183 346 N C 1.583 177.091 175.510 -0.003 0.000 1.016 346 N CA 1.034 54.096 53.050 0.019 0.000 0.866 346 N CB -0.487 38.026 38.487 0.044 0.000 0.980 346 N HN 0.400 nan 8.380 nan 0.000 0.430 347 N N 0.758 119.457 118.700 -0.001 0.000 2.188 347 N HA -0.000 4.740 4.740 0.000 0.000 0.184 347 N C 1.548 177.050 175.510 -0.012 0.000 1.018 347 N CA 0.949 53.995 53.050 -0.007 0.000 0.858 347 N CB -0.305 38.182 38.487 -0.000 0.000 0.989 347 N HN 0.221 nan 8.380 nan 0.000 0.426 348 A N 0.944 123.759 122.820 -0.008 0.000 1.898 348 A HA -0.040 4.280 4.320 0.000 0.000 0.216 348 A C 2.264 179.834 177.584 -0.022 0.000 1.181 348 A CA 0.851 52.880 52.037 -0.013 0.000 0.620 348 A CB -0.635 18.362 19.000 -0.005 0.000 0.819 348 A HN 0.223 nan 8.150 nan 0.000 0.442 349 I N -0.353 120.203 120.570 -0.023 0.000 2.286 349 I HA -0.261 3.909 4.170 0.000 0.000 0.248 349 I C 2.280 178.371 176.117 -0.042 0.000 1.115 349 I CA 1.081 62.361 61.300 -0.034 0.000 1.392 349 I CB -0.334 37.640 38.000 -0.043 0.000 1.065 349 I HN 0.278 nan 8.210 nan 0.000 0.418 350 L N 0.175 121.372 121.223 -0.043 0.000 2.191 350 L HA -0.237 4.104 4.340 0.000 0.000 0.212 350 L C 2.664 179.512 176.870 -0.036 0.000 1.103 350 L CA 1.154 55.968 54.840 -0.042 0.000 0.769 350 L CB -0.500 41.538 42.059 -0.036 0.000 0.908 350 L HN 0.375 nan 8.230 nan 0.000 0.438 351 Q N -0.060 119.717 119.800 -0.038 0.000 2.124 351 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 351 Q C 2.247 178.204 176.000 -0.070 0.000 0.977 351 Q CA 1.443 57.218 55.803 -0.047 0.000 0.850 351 Q CB 0.028 28.740 28.738 -0.043 0.000 0.901 351 Q HN 0.367 nan 8.270 nan 0.000 0.429 352 L N -0.182 121.000 121.223 -0.067 0.000 2.109 352 L HA -0.112 4.228 4.340 0.000 0.000 0.207 352 L C 2.169 179.010 176.870 -0.049 0.000 1.086 352 L CA 1.162 55.941 54.840 -0.100 0.000 0.760 352 L CB -0.510 41.529 42.059 -0.033 0.000 0.910 352 L HN 0.055 nan 8.230 nan 0.000 0.437 353 V N -0.157 119.761 119.914 0.008 0.000 2.295 353 V HA -0.344 3.776 4.120 0.000 0.000 0.246 353 V C 2.619 178.729 176.094 0.027 0.000 1.049 353 V CA 2.082 64.409 62.300 0.045 0.000 1.024 353 V CB -0.696 31.120 31.823 -0.011 0.000 0.648 353 V HN 0.505 nan 8.190 nan 0.000 0.447 354 K N 0.316 120.707 120.400 -0.016 0.000 2.044 354 K HA -0.326 3.994 4.320 0.000 0.000 0.210 354 K C 2.255 178.836 176.600 -0.032 0.000 1.049 354 K CA 2.331 58.605 56.287 -0.022 0.000 0.927 354 K CB -0.172 32.308 32.500 -0.033 0.000 0.713 354 K HN 0.307 nan 8.250 nan 0.000 0.443 355 K N -0.116 120.229 120.400 -0.092 0.000 2.026 355 K HA -0.171 4.149 4.320 0.000 0.000 0.208 355 K C 1.987 178.535 176.600 -0.085 0.000 1.048 355 K CA 1.727 57.928 56.287 -0.143 0.000 0.929 355 K CB -0.417 31.912 32.500 -0.285 0.000 0.713 355 K HN 0.193 nan 8.250 nan 0.000 0.439 356 Y N 0.967 121.266 120.300 -0.002 0.000 2.293 356 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 356 Y C 1.920 177.821 175.900 0.001 0.000 1.137 356 Y CA 1.156 59.262 58.100 0.010 0.000 1.202 356 Y CB -0.144 38.331 38.460 0.024 0.000 0.990 356 Y HN 0.073 nan 8.280 nan 0.000 0.537 357 K N -0.188 120.290 120.400 0.131 0.000 2.057 357 K HA -0.147 4.173 4.320 0.000 0.000 0.207 357 K C 2.292 178.922 176.600 0.050 0.000 1.049 357 K CA 1.645 57.969 56.287 0.063 0.000 0.931 357 K CB -0.291 32.226 32.500 0.028 0.000 0.714 357 K HN 0.343 nan 8.250 nan 0.000 0.440 358 S N 0.541 116.264 115.700 0.038 0.000 2.447 358 S HA -0.087 4.383 4.470 0.000 0.000 0.233 358 S C 1.855 176.478 174.600 0.039 0.000 1.006 358 S CA 0.903 59.118 58.200 0.025 0.000 0.957 358 S CB -0.167 63.036 63.200 0.006 0.000 0.773 358 S HN 0.196 nan 8.310 nan 0.000 0.507 359 M N 0.563 120.202 119.600 0.064 0.000 2.509 359 M HA 0.281 4.761 4.480 0.000 0.000 0.250 359 M C -0.120 176.228 176.300 0.080 0.000 1.132 359 M CA 0.211 55.553 55.300 0.071 0.000 1.080 359 M CB -0.161 32.503 32.600 0.106 0.000 1.408 359 M HN 0.086 nan 8.290 nan 0.000 0.484 360 K N 1.721 122.173 120.400 0.087 0.000 3.372 360 K HA -0.145 4.175 4.320 0.000 0.000 0.272 360 K C -0.667 175.996 176.600 0.105 0.000 1.037 360 K CA -0.083 56.254 56.287 0.083 0.000 0.777 360 K CB -1.884 30.665 32.500 0.082 0.000 1.347 360 K HN 0.229 nan 8.250 nan 0.000 0.460 361 L N 1.996 123.291 121.223 0.120 0.000 2.584 361 L HA -0.022 4.318 4.340 0.000 0.000 0.272 361 L C 0.502 177.470 176.870 0.163 0.000 1.195 361 L CA 0.993 55.905 54.840 0.121 0.000 0.920 361 L CB 0.333 42.426 42.059 0.057 0.000 1.173 361 L HN 0.149 nan 8.230 nan 0.000 0.489 362 E N 3.383 123.686 120.200 0.170 0.000 2.283 362 E HA 0.113 4.463 4.350 0.000 0.000 0.267 362 E C 0.496 177.193 176.600 0.162 0.000 1.045 362 E CA -0.532 55.987 56.400 0.199 0.000 0.884 362 E CB 1.271 31.114 29.700 0.239 0.000 1.106 362 E HN 0.516 nan 8.360 nan 0.000 0.408 363 K N 1.585 122.084 120.400 0.164 0.000 2.103 363 K HA -0.244 4.076 4.320 0.000 0.000 0.207 363 K C 1.315 177.870 176.600 -0.075 0.000 1.048 363 K CA 1.793 58.083 56.287 0.006 0.000 0.930 363 K CB 0.078 32.630 32.500 0.086 0.000 0.716 363 K HN 0.393 nan 8.250 nan 0.000 0.444 364 E N 0.465 120.597 120.200 -0.114 0.000 2.110 364 E HA -0.155 4.195 4.350 0.000 0.000 0.193 364 E C 1.740 178.105 176.600 -0.392 0.000 0.988 364 E CA 1.672 57.872 56.400 -0.333 0.000 0.804 364 E CB 0.033 29.345 29.700 -0.646 0.000 0.745 364 E HN 0.482 nan 8.360 nan 0.000 0.458 365 E N -0.401 119.648 120.200 -0.252 0.000 2.112 365 E HA -0.124 4.226 4.350 0.000 0.000 0.190 365 E C 1.752 178.268 176.600 -0.140 0.000 0.979 365 E CA 0.570 56.875 56.400 -0.159 0.000 0.814 365 E CB -0.185 29.504 29.700 -0.019 0.000 0.762 365 E HN 0.229 nan 8.360 nan 0.000 0.460 366 F N 2.371 122.129 119.950 -0.321 0.000 2.069 366 F HA -0.240 4.287 4.527 0.000 0.000 0.298 366 F C 2.233 177.825 175.800 -0.346 0.000 1.113 366 F CA 1.686 59.426 58.000 -0.434 0.000 1.214 366 F CB -0.671 37.834 39.000 -0.826 0.000 0.978 366 F HN -0.085 nan 8.300 nan 0.000 0.474 367 V N -1.888 117.636 119.914 -0.651 0.000 2.407 367 V HA -0.212 3.908 4.120 0.000 0.000 0.248 367 V C 2.042 177.931 176.094 -0.341 0.000 1.055 367 V CA 2.386 64.311 62.300 -0.625 0.000 1.049 367 V CB -1.794 29.841 31.823 -0.314 0.000 0.662 367 V HN 0.469 nan 8.190 nan 0.000 0.455 368 T N 1.022 115.421 114.554 -0.258 0.000 2.777 368 T HA 0.032 4.382 4.350 0.000 0.000 0.266 368 T C 1.934 176.561 174.700 -0.123 0.000 1.040 368 T CA 1.966 63.973 62.100 -0.154 0.000 1.141 368 T CB -0.382 68.402 68.868 -0.140 0.000 0.868 368 T HN 0.410 nan 8.240 nan 0.000 0.444 369 L N 0.566 121.698 121.223 -0.152 0.000 2.083 369 L HA -0.079 4.261 4.340 0.000 0.000 0.209 369 L C 2.658 179.460 176.870 -0.114 0.000 1.083 369 L CA 1.230 56.010 54.840 -0.098 0.000 0.752 369 L CB -0.371 41.644 42.059 -0.073 0.000 0.899 369 L HN 0.213 nan 8.230 nan 0.000 0.433 370 K N 0.216 120.473 120.400 -0.238 0.000 2.057 370 K HA -0.193 4.127 4.320 0.000 0.000 0.207 370 K C 2.102 178.727 176.600 0.040 0.000 1.049 370 K CA 1.454 57.611 56.287 -0.217 0.000 0.931 370 K CB -0.106 32.064 32.500 -0.550 0.000 0.714 370 K HN 0.272 nan 8.250 nan 0.000 0.440 371 A N 0.856 123.722 122.820 0.076 0.000 1.898 371 A HA -0.094 4.226 4.320 0.000 0.000 0.216 371 A C 2.088 179.690 177.584 0.029 0.000 1.181 371 A CA 1.358 53.445 52.037 0.083 0.000 0.620 371 A CB -0.531 18.464 19.000 -0.008 0.000 0.819 371 A HN 0.341 nan 8.150 nan 0.000 0.442 372 I N -0.262 120.313 120.570 0.007 0.000 2.315 372 I HA -0.265 3.905 4.170 0.000 0.000 0.248 372 I C 2.958 179.085 176.117 0.017 0.000 1.117 372 I CA 0.951 62.255 61.300 0.007 0.000 1.404 372 I CB -0.345 37.648 38.000 -0.012 0.000 1.071 372 I HN 0.365 nan 8.210 nan 0.000 0.419 373 A N 0.815 123.644 122.820 0.016 0.000 1.908 373 A HA -0.234 4.086 4.320 0.000 0.000 0.218 373 A C 2.250 179.863 177.584 0.048 0.000 1.181 373 A CA 1.610 53.660 52.037 0.021 0.000 0.627 373 A CB -0.761 18.243 19.000 0.007 0.000 0.818 373 A HN 0.387 nan 8.150 nan 0.000 0.445 374 L N -0.274 120.995 121.223 0.076 0.000 1.994 374 L HA -0.035 4.305 4.340 0.000 0.000 0.208 374 L C 2.634 179.568 176.870 0.108 0.000 1.071 374 L CA 2.400 57.303 54.840 0.104 0.000 0.745 374 L CB -0.862 41.254 42.059 0.095 0.000 0.892 374 L HN 0.314 nan 8.230 nan 0.000 0.431 375 A N -0.906 121.965 122.820 0.085 0.000 1.969 375 A HA -0.167 4.153 4.320 0.000 0.000 0.218 375 A C 1.906 179.530 177.584 0.067 0.000 1.169 375 A CA 1.529 53.621 52.037 0.092 0.000 0.635 375 A CB -0.745 18.299 19.000 0.073 0.000 0.810 375 A HN 0.584 nan 8.150 nan 0.000 0.445 376 N N -0.150 118.577 118.700 0.046 0.000 2.295 376 N HA 0.007 4.748 4.740 0.000 0.000 0.221 376 N C 1.156 176.684 175.510 0.030 0.000 1.129 376 N CA 0.712 53.779 53.050 0.029 0.000 0.836 376 N CB -0.151 38.340 38.487 0.006 0.000 1.040 376 N HN 0.368 nan 8.380 nan 0.000 0.494 377 S N -0.789 114.941 115.700 0.049 0.000 2.547 377 S HA -0.064 4.406 4.470 0.000 0.000 0.235 377 S C 0.159 174.782 174.600 0.039 0.000 0.980 377 S CA 0.170 58.399 58.200 0.048 0.000 0.941 377 S CB -0.125 63.123 63.200 0.079 0.000 0.763 377 S HN 0.291 nan 8.310 nan 0.000 0.532 378 D N 1.419 121.838 120.400 0.031 0.000 2.772 378 D HA -0.145 4.495 4.640 0.000 0.000 0.233 378 D C -0.076 176.228 176.300 0.006 0.000 1.143 378 D CA 1.101 55.110 54.000 0.015 0.000 0.700 378 D CB -1.769 39.035 40.800 0.005 0.000 1.076 378 D HN 0.603 nan 8.370 nan 0.000 0.430 379 S N -0.077 115.637 115.700 0.024 0.000 2.549 379 S HA 0.141 4.611 4.470 0.000 0.000 0.286 379 S C 1.751 176.307 174.600 -0.074 0.000 1.314 379 S CA -0.010 58.194 58.200 0.007 0.000 1.062 379 S CB 0.677 63.926 63.200 0.082 0.000 0.865 379 S HN 0.344 nan 8.310 nan 0.000 0.498 380 M N 3.920 123.383 119.600 -0.229 0.000 2.618 380 M HA 0.158 4.638 4.480 0.000 0.000 0.240 380 M C 0.256 176.371 176.300 -0.309 0.000 1.123 380 M CA 0.876 56.005 55.300 -0.286 0.000 1.060 380 M CB -0.216 32.168 32.600 -0.360 0.000 1.535 380 M HN 0.629 nan 8.290 nan 0.000 0.507 381 H N 0.857 119.944 119.070 0.028 0.000 2.549 381 H HA 0.357 4.913 4.556 0.000 0.000 0.279 381 H C 0.287 175.623 175.328 0.014 0.000 1.018 381 H CA -0.427 55.633 56.048 0.021 0.000 1.175 381 H CB 0.189 29.967 29.762 0.026 0.000 1.485 381 H HN 0.295 nan 8.280 nan 0.000 0.543 382 I N 2.175 122.797 120.570 0.086 0.000 2.683 382 I HA -0.097 4.073 4.170 0.000 0.000 0.286 382 I C 1.376 177.516 176.117 0.038 0.000 1.175 382 I CA 0.561 61.893 61.300 0.054 0.000 1.429 382 I CB 0.619 38.637 38.000 0.030 0.000 1.371 382 I HN 0.283 nan 8.210 nan 0.000 0.569 383 E N 3.203 123.418 120.200 0.025 0.000 2.057 383 E HA -0.081 4.269 4.350 0.000 0.000 0.190 383 E C 0.110 176.712 176.600 0.003 0.000 0.969 383 E CA 0.573 56.981 56.400 0.013 0.000 0.812 383 E CB 0.225 29.927 29.700 0.003 0.000 0.777 383 E HN 0.509 nan 8.360 nan 0.000 0.455 384 D N 1.080 121.477 120.400 -0.006 0.000 2.557 384 D HA 0.087 4.727 4.640 0.000 0.000 0.236 384 D C 0.824 177.121 176.300 -0.005 0.000 1.154 384 D CA -0.149 53.845 54.000 -0.010 0.000 0.985 384 D CB 0.998 41.786 40.800 -0.021 0.000 1.010 384 D HN -0.165 nan 8.370 nan 0.000 0.516 385 V N 2.580 122.495 119.914 0.001 0.000 2.287 385 V HA -0.214 3.906 4.120 0.000 0.000 0.248 385 V C 2.410 178.507 176.094 0.005 0.000 1.053 385 V CA 1.556 63.859 62.300 0.005 0.000 1.027 385 V CB -0.297 31.530 31.823 0.006 0.000 0.646 385 V HN 0.556 nan 8.190 nan 0.000 0.447 386 E N -0.081 120.121 120.200 0.002 0.000 2.070 386 E HA -0.277 4.073 4.350 0.000 0.000 0.197 386 E C 2.290 178.891 176.600 0.002 0.000 1.004 386 E CA 1.604 58.005 56.400 0.003 0.000 0.805 386 E CB -0.200 29.500 29.700 0.000 0.000 0.744 386 E HN 0.587 nan 8.360 nan 0.000 0.451 387 A N 0.356 123.173 122.820 -0.005 0.000 1.930 387 A HA -0.119 4.201 4.320 0.000 0.000 0.217 387 A C 2.385 179.967 177.584 -0.003 0.000 1.175 387 A CA 1.158 53.189 52.037 -0.010 0.000 0.627 387 A CB -0.462 18.523 19.000 -0.024 0.000 0.815 387 A HN 0.193 nan 8.150 nan 0.000 0.443 388 V N -0.273 119.641 119.914 0.000 0.000 2.358 388 V HA -0.288 3.832 4.120 0.000 0.000 0.246 388 V C 2.608 178.718 176.094 0.026 0.000 1.047 388 V CA 2.195 64.504 62.300 0.015 0.000 1.035 388 V CB -0.768 31.066 31.823 0.018 0.000 0.658 388 V HN 0.637 nan 8.190 nan 0.000 0.452 389 Q N -0.649 119.164 119.800 0.022 0.000 2.124 389 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 389 Q C 2.433 178.452 176.000 0.031 0.000 0.977 389 Q CA 1.167 56.987 55.803 0.028 0.000 0.850 389 Q CB -0.139 28.613 28.738 0.024 0.000 0.901 389 Q HN 0.346 nan 8.270 nan 0.000 0.429 390 K N 0.816 121.229 120.400 0.022 0.000 2.057 390 K HA -0.155 4.165 4.320 0.000 0.000 0.207 390 K C 1.981 178.596 176.600 0.026 0.000 1.049 390 K CA 0.839 57.137 56.287 0.019 0.000 0.931 390 K CB -0.405 32.100 32.500 0.008 0.000 0.714 390 K HN 0.178 nan 8.250 nan 0.000 0.440 391 L N 1.828 123.069 121.223 0.029 0.000 2.046 391 L HA -0.188 4.152 4.340 0.000 0.000 0.208 391 L C 2.220 179.119 176.870 0.049 0.000 1.077 391 L CA 1.707 56.571 54.840 0.040 0.000 0.747 391 L CB -0.451 41.642 42.059 0.056 0.000 0.896 391 L HN 0.210 nan 8.230 nan 0.000 0.432 392 Q N -0.873 118.960 119.800 0.054 0.000 2.084 392 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 392 Q C 1.928 177.988 176.000 0.100 0.000 0.978 392 Q CA 1.859 57.702 55.803 0.065 0.000 0.844 392 Q CB -0.223 28.549 28.738 0.056 0.000 0.898 392 Q HN 0.568 nan 8.270 nan 0.000 0.426 393 D N -0.391 120.062 120.400 0.088 0.000 2.144 393 D HA -0.113 4.528 4.640 0.000 0.000 0.200 393 D C 1.701 178.035 176.300 0.057 0.000 0.978 393 D CA 0.572 54.626 54.000 0.089 0.000 0.833 393 D CB 0.203 41.032 40.800 0.048 0.000 0.961 393 D HN -0.016 nan 8.370 nan 0.000 0.470 394 V N 0.245 120.184 119.914 0.042 0.000 2.358 394 V HA -0.191 3.930 4.120 0.000 0.000 0.246 394 V C 2.476 178.591 176.094 0.035 0.000 1.047 394 V CA 1.197 63.511 62.300 0.024 0.000 1.035 394 V CB -0.350 31.481 31.823 0.014 0.000 0.658 394 V HN 0.289 nan 8.190 nan 0.000 0.452 395 L N -0.796 120.459 121.223 0.053 0.000 2.109 395 L HA -0.164 4.176 4.340 0.000 0.000 0.207 395 L C 2.510 179.444 176.870 0.108 0.000 1.086 395 L CA 1.908 56.779 54.840 0.053 0.000 0.760 395 L CB -0.838 41.243 42.059 0.037 0.000 0.910 395 L HN 0.466 nan 8.230 nan 0.000 0.437 396 H N 0.137 119.211 119.070 0.008 0.000 2.353 396 H HA -0.220 4.336 4.556 0.000 0.000 0.300 396 H C 2.285 177.625 175.328 0.020 0.000 1.090 396 H CA 1.632 57.689 56.048 0.015 0.000 1.327 396 H CB 0.376 30.147 29.762 0.016 0.000 1.383 396 H HN 0.375 nan 8.280 nan 0.000 0.508 397 E N 0.337 120.532 120.200 -0.008 0.000 2.077 397 E HA -0.158 4.192 4.350 0.000 0.000 0.193 397 E C 2.318 178.919 176.600 0.002 0.000 0.989 397 E CA 0.836 57.189 56.400 -0.080 0.000 0.800 397 E CB -0.128 29.534 29.700 -0.063 0.000 0.746 397 E HN 0.560 nan 8.360 nan 0.000 0.452 398 A N 1.123 123.961 122.820 0.030 0.000 1.902 398 A HA -0.167 4.153 4.320 0.000 0.000 0.217 398 A C 2.140 179.775 177.584 0.085 0.000 1.181 398 A CA 1.384 53.443 52.037 0.037 0.000 0.623 398 A CB -0.627 18.380 19.000 0.012 0.000 0.818 398 A HN 0.403 nan 8.150 nan 0.000 0.443 399 L N -0.789 120.497 121.223 0.105 0.000 2.027 399 L HA -0.118 4.223 4.340 0.000 0.000 0.206 399 L C 2.402 179.383 176.870 0.184 0.000 1.074 399 L CA 2.607 57.533 54.840 0.144 0.000 0.745 399 L CB -0.723 41.418 42.059 0.138 0.000 0.898 399 L HN 0.403 nan 8.230 nan 0.000 0.433 400 Q N -0.217 119.673 119.800 0.150 0.000 2.084 400 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 400 Q C 1.956 178.004 176.000 0.081 0.000 0.978 400 Q CA 2.202 58.067 55.803 0.102 0.000 0.844 400 Q CB -0.364 28.377 28.738 0.004 0.000 0.898 400 Q HN 0.708 nan 8.270 nan 0.000 0.426 401 D N -1.687 118.755 120.400 0.070 0.000 2.117 401 D HA -0.203 4.437 4.640 0.000 0.000 0.198 401 D C 1.646 177.997 176.300 0.085 0.000 0.982 401 D CA 1.088 55.123 54.000 0.057 0.000 0.828 401 D CB -0.250 40.574 40.800 0.041 0.000 0.967 401 D HN 0.403 nan 8.370 nan 0.000 0.464 402 Y N 1.097 121.410 120.300 0.021 0.000 2.181 402 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 402 Y C 1.964 177.918 175.900 0.089 0.000 1.146 402 Y CA 1.592 59.715 58.100 0.038 0.000 1.164 402 Y CB -0.018 38.463 38.460 0.034 0.000 0.982 402 Y HN -0.050 nan 8.280 nan 0.000 0.515 403 E N 0.211 120.491 120.200 0.133 0.000 2.150 403 E HA -0.133 4.217 4.350 0.000 0.000 0.193 403 E C 2.366 178.984 176.600 0.029 0.000 0.985 403 E CA 0.971 57.430 56.400 0.099 0.000 0.814 403 E CB -0.598 29.186 29.700 0.141 0.000 0.752 403 E HN 0.589 nan 8.360 nan 0.000 0.466 404 A N 0.919 123.746 122.820 0.011 0.000 1.930 404 A HA -0.024 4.296 4.320 0.000 0.000 0.217 404 A C 2.407 179.965 177.584 -0.043 0.000 1.175 404 A CA 1.788 53.824 52.037 -0.002 0.000 0.627 404 A CB -0.760 18.244 19.000 0.006 0.000 0.815 404 A HN 0.326 nan 8.150 nan 0.000 0.443 405 G N -1.360 107.384 108.800 -0.094 0.000 2.408 405 G HA2 -0.060 3.900 3.960 0.000 0.000 0.213 405 G HA3 -0.060 3.900 3.960 0.000 0.000 0.213 405 G C 1.592 176.373 174.900 -0.198 0.000 1.177 405 G CA 1.067 46.094 45.100 -0.121 0.000 0.802 405 G HN 0.519 nan 8.290 nan 0.000 0.533 406 Q N -0.098 119.489 119.800 -0.355 0.000 2.389 406 Q HA 0.046 4.386 4.340 0.000 0.000 0.204 406 Q C 0.539 176.191 176.000 -0.580 0.000 0.944 406 Q CA 0.678 56.191 55.803 -0.483 0.000 0.908 406 Q CB 0.026 28.301 28.738 -0.772 0.000 1.002 406 Q HN 0.564 nan 8.270 nan 0.000 0.493 407 H N -0.164 118.820 119.070 -0.144 0.000 2.716 407 H HA 0.201 4.757 4.556 0.000 0.000 0.230 407 H C 0.206 175.512 175.328 -0.036 0.000 1.401 407 H CA -0.006 56.005 56.048 -0.062 0.000 1.168 407 H CB 0.154 29.899 29.762 -0.027 0.000 1.935 407 H HN 0.329 nan 8.280 nan 0.000 0.538 408 M N -0.276 119.330 119.600 0.010 0.000 2.629 408 M HA -0.098 4.382 4.480 0.000 0.000 0.257 408 M C 1.392 177.710 176.300 0.029 0.000 1.071 408 M CA 1.314 56.623 55.300 0.015 0.000 1.077 408 M CB -0.388 32.206 32.600 -0.010 0.000 1.423 408 M HN 0.216 nan 8.290 nan 0.000 0.508 409 E N 0.748 120.973 120.200 0.042 0.000 2.208 409 E HA -0.088 4.262 4.350 0.000 0.000 0.193 409 E C 0.410 177.044 176.600 0.056 0.000 0.988 409 E CA 0.900 57.327 56.400 0.045 0.000 0.828 409 E CB -0.086 29.645 29.700 0.051 0.000 0.763 409 E HN 0.318 nan 8.360 nan 0.000 0.478 410 D N 0.376 120.823 120.400 0.078 0.000 2.420 410 D HA 0.116 4.756 4.640 0.000 0.000 0.255 410 D C -2.023 174.310 176.300 0.055 0.000 1.185 410 D CA -2.715 51.322 54.000 0.060 0.000 0.904 410 D CB 1.255 42.090 40.800 0.059 0.000 1.102 410 D HN -0.172 nan 8.370 nan 0.000 0.534 411 P HA 0.015 nan 4.420 nan 0.000 0.244 411 P C 0.594 177.917 177.300 0.038 0.000 1.211 411 P CA 0.222 63.344 63.100 0.038 0.000 0.760 411 P CB 0.338 32.055 31.700 0.029 0.000 0.961 412 R N -0.972 119.549 120.500 0.036 0.000 2.572 412 R HA 0.241 4.581 4.340 0.000 0.000 0.370 412 R C 2.156 178.474 176.300 0.030 0.000 1.005 412 R CA -0.250 55.870 56.100 0.033 0.000 1.146 412 R CB 0.035 30.350 30.300 0.025 0.000 1.390 412 R HN -0.085 nan 8.270 nan 0.000 0.553 413 R N 0.379 120.895 120.500 0.026 0.000 2.096 413 R HA -0.065 4.275 4.340 0.000 0.000 0.235 413 R C 1.813 178.128 176.300 0.025 0.000 1.127 413 R CA 1.785 57.886 56.100 0.002 0.000 0.968 413 R CB -0.042 30.223 30.300 -0.058 0.000 0.861 413 R HN 0.204 nan 8.270 nan 0.000 0.440 414 A N 0.050 122.903 122.820 0.055 0.000 1.902 414 A HA -0.070 4.250 4.320 0.000 0.000 0.217 414 A C 2.331 179.954 177.584 0.065 0.000 1.181 414 A CA 1.682 53.769 52.037 0.083 0.000 0.623 414 A CB -1.227 17.844 19.000 0.119 0.000 0.818 414 A HN 0.562 nan 8.150 nan 0.000 0.443 415 G N -0.350 108.485 108.800 0.057 0.000 2.422 415 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 415 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 415 G C 1.655 176.569 174.900 0.024 0.000 1.146 415 G CA 1.085 46.208 45.100 0.039 0.000 0.769 415 G HN 0.593 nan 8.290 nan 0.000 0.547 416 K N -0.491 119.924 120.400 0.026 0.000 2.097 416 K HA 0.062 4.382 4.320 0.000 0.000 0.205 416 K C 2.586 179.207 176.600 0.035 0.000 1.050 416 K CA 0.858 57.156 56.287 0.020 0.000 0.938 416 K CB -0.168 32.342 32.500 0.016 0.000 0.718 416 K HN 0.166 nan 8.250 nan 0.000 0.442 417 M N 0.756 120.389 119.600 0.056 0.000 2.132 417 M HA -0.100 4.380 4.480 0.000 0.000 0.263 417 M C 2.159 178.504 176.300 0.074 0.000 1.065 417 M CA 1.537 56.896 55.300 0.099 0.000 1.122 417 M CB -0.759 31.894 32.600 0.089 0.000 1.365 417 M HN 0.147 nan 8.290 nan 0.000 0.411 418 L N -0.911 120.328 121.223 0.028 0.000 2.131 418 L HA -0.165 4.175 4.340 0.000 0.000 0.210 418 L C 2.300 179.166 176.870 -0.005 0.000 1.092 418 L CA 0.873 55.707 54.840 -0.009 0.000 0.759 418 L CB -0.513 41.511 42.059 -0.058 0.000 0.903 418 L HN 0.297 nan 8.230 nan 0.000 0.435 419 M N -0.652 118.946 119.600 -0.002 0.000 2.686 419 M HA -0.078 4.402 4.480 0.000 0.000 0.246 419 M C 1.943 178.225 176.300 -0.029 0.000 1.096 419 M CA 1.284 56.575 55.300 -0.015 0.000 1.076 419 M CB -0.303 32.288 32.600 -0.015 0.000 1.504 419 M HN 0.351 nan 8.290 nan 0.000 0.524 420 T N -2.529 112.012 114.554 -0.021 0.000 3.065 420 T HA 0.133 4.483 4.350 0.000 0.000 0.252 420 T C 1.579 176.265 174.700 -0.023 0.000 1.099 420 T CA 0.112 62.168 62.100 -0.074 0.000 1.063 420 T CB -0.239 68.541 68.868 -0.146 0.000 0.948 420 T HN 0.330 nan 8.240 nan 0.000 0.506 421 L N 0.909 122.139 121.223 0.012 0.000 2.083 421 L HA 0.031 4.371 4.340 0.000 0.000 0.209 421 L C -0.437 176.429 176.870 -0.005 0.000 1.083 421 L CA 1.241 56.090 54.840 0.016 0.000 0.752 421 L CB -1.452 40.610 42.059 0.006 0.000 0.899 421 L HN 0.250 nan 8.230 nan 0.000 0.433 422 P HA -0.177 nan 4.420 nan 0.000 0.216 422 P C 1.741 179.026 177.300 -0.026 0.000 1.153 422 P CA 0.972 64.060 63.100 -0.021 0.000 0.848 422 P CB 0.087 31.773 31.700 -0.023 0.000 0.787 423 L N -0.796 120.403 121.223 -0.040 0.000 2.093 423 L HA -0.087 4.253 4.340 0.000 0.000 0.208 423 L C 2.056 178.905 176.870 -0.035 0.000 1.085 423 L CA 1.561 56.372 54.840 -0.048 0.000 0.755 423 L CB -1.521 40.489 42.059 -0.083 0.000 0.904 423 L HN -0.129 nan 8.230 nan 0.000 0.435 424 L N -0.249 120.963 121.223 -0.018 0.000 2.017 424 L HA -0.193 4.147 4.340 0.000 0.000 0.208 424 L C 2.723 179.581 176.870 -0.019 0.000 1.073 424 L CA 2.048 56.891 54.840 0.004 0.000 0.745 424 L CB -0.720 41.366 42.059 0.045 0.000 0.894 424 L HN 0.333 nan 8.230 nan 0.000 0.432 425 R N -0.385 120.103 120.500 -0.020 0.000 2.073 425 R HA -0.220 4.120 4.340 0.000 0.000 0.234 425 R C 2.440 178.722 176.300 -0.030 0.000 1.134 425 R CA 2.126 58.209 56.100 -0.028 0.000 0.952 425 R CB -0.668 29.621 30.300 -0.018 0.000 0.850 425 R HN 0.664 nan 8.270 nan 0.000 0.433 426 Q N -0.787 119.000 119.800 -0.023 0.000 2.050 426 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 426 Q C 1.493 177.481 176.000 -0.019 0.000 0.980 426 Q CA 2.430 58.222 55.803 -0.017 0.000 0.840 426 Q CB -0.121 28.607 28.738 -0.017 0.000 0.898 426 Q HN 0.438 nan 8.270 nan 0.000 0.424 427 T N 0.100 114.639 114.554 -0.026 0.000 2.821 427 T HA -0.083 4.267 4.350 0.000 0.000 0.267 427 T C 2.005 176.679 174.700 -0.043 0.000 1.046 427 T CA 1.292 63.376 62.100 -0.027 0.000 1.139 427 T CB -0.190 68.662 68.868 -0.027 0.000 0.871 427 T HN 0.243 nan 8.240 nan 0.000 0.454 428 S N 1.189 116.848 115.700 -0.068 0.000 2.383 428 S HA -0.099 4.372 4.470 0.000 0.000 0.227 428 S C 2.373 176.905 174.600 -0.114 0.000 1.026 428 S CA 1.234 59.357 58.200 -0.128 0.000 0.981 428 S CB -0.600 62.501 63.200 -0.164 0.000 0.818 428 S HN 0.523 nan 8.310 nan 0.000 0.472 429 T N 2.410 116.929 114.554 -0.058 0.000 2.746 429 T HA -0.056 4.294 4.350 0.000 0.000 0.267 429 T C 1.755 176.469 174.700 0.023 0.000 1.039 429 T CA 1.093 63.186 62.100 -0.013 0.000 1.142 429 T CB -0.183 68.688 68.868 0.005 0.000 0.866 429 T HN 0.414 nan 8.240 nan 0.000 0.444 430 K N 1.135 121.547 120.400 0.019 0.000 2.097 430 K HA 0.026 4.346 4.320 0.000 0.000 0.206 430 K C 2.653 179.298 176.600 0.075 0.000 1.049 430 K CA 1.150 57.468 56.287 0.052 0.000 0.933 430 K CB -0.253 32.270 32.500 0.038 0.000 0.717 430 K HN 0.281 nan 8.250 nan 0.000 0.442 431 A N 1.124 123.954 122.820 0.016 0.000 1.873 431 A HA -0.116 4.204 4.320 0.000 0.000 0.215 431 A C 2.400 180.019 177.584 0.059 0.000 1.186 431 A CA 1.360 53.399 52.037 0.003 0.000 0.616 431 A CB -0.693 18.253 19.000 -0.091 0.000 0.823 431 A HN 0.061 nan 8.150 nan 0.000 0.442 432 V N -0.222 119.695 119.914 0.005 0.000 2.343 432 V HA -0.321 3.799 4.120 0.000 0.000 0.247 432 V C 2.682 178.929 176.094 0.254 0.000 1.051 432 V CA 2.344 64.701 62.300 0.095 0.000 1.036 432 V CB -0.831 31.046 31.823 0.090 0.000 0.654 432 V HN 0.671 nan 8.190 nan 0.000 0.451 433 Q N -1.077 118.855 119.800 0.220 0.000 2.084 433 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 433 Q C 2.416 178.544 176.000 0.214 0.000 0.978 433 Q CA 1.788 57.726 55.803 0.225 0.000 0.844 433 Q CB -0.226 28.602 28.738 0.149 0.000 0.898 433 Q HN 0.721 nan 8.270 nan 0.000 0.426 434 H N -0.581 118.561 119.070 0.120 0.000 2.353 434 H HA -0.159 4.397 4.556 0.000 0.000 0.300 434 H C 1.845 177.254 175.328 0.135 0.000 1.090 434 H CA 1.607 57.718 56.048 0.105 0.000 1.327 434 H CB -0.220 29.593 29.762 0.085 0.000 1.383 434 H HN 0.290 nan 8.280 nan 0.000 0.508 435 F N 1.028 121.075 119.950 0.161 0.000 2.069 435 F HA -0.256 4.271 4.527 0.000 0.000 0.298 435 F C 1.968 177.757 175.800 -0.018 0.000 1.113 435 F CA 1.489 59.505 58.000 0.028 0.000 1.214 435 F CB -1.028 37.903 39.000 -0.116 0.000 0.978 435 F HN 0.060 nan 8.300 nan 0.000 0.474 436 Y N 0.149 120.458 120.300 0.014 0.000 2.421 436 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 436 Y C 2.355 178.183 175.900 -0.120 0.000 1.136 436 Y CA 1.389 59.403 58.100 -0.143 0.000 1.255 436 Y CB -1.319 37.153 38.460 0.019 0.000 0.991 436 Y HN 0.259 nan 8.280 nan 0.000 0.552 437 N N 0.096 118.828 118.700 0.053 0.000 2.216 437 N HA -0.128 4.612 4.740 0.000 0.000 0.183 437 N C 1.584 177.053 175.510 -0.067 0.000 1.017 437 N CA 1.029 54.068 53.050 -0.019 0.000 0.861 437 N CB -0.197 38.246 38.487 -0.074 0.000 0.986 437 N HN 0.064 nan 8.380 nan 0.000 0.428 438 I N 1.064 121.579 120.570 -0.092 0.000 2.286 438 I HA -0.178 3.992 4.170 0.000 0.000 0.248 438 I C 2.016 178.073 176.117 -0.099 0.000 1.115 438 I CA 1.172 62.425 61.300 -0.079 0.000 1.392 438 I CB -0.866 37.126 38.000 -0.014 0.000 1.065 438 I HN 0.273 nan 8.210 nan 0.000 0.418 439 K N 0.199 120.497 120.400 -0.170 0.000 2.001 439 K HA -0.186 4.134 4.320 0.000 0.000 0.208 439 K C 2.062 178.621 176.600 -0.069 0.000 1.048 439 K CA 1.028 57.224 56.287 -0.151 0.000 0.932 439 K CB -0.498 31.884 32.500 -0.197 0.000 0.715 439 K HN 0.093 nan 8.250 nan 0.000 0.437 440 L N 2.294 123.491 121.223 -0.043 0.000 2.051 440 L HA -0.219 4.121 4.340 0.000 0.000 0.214 440 L C 1.481 178.333 176.870 -0.029 0.000 1.076 440 L CA 1.898 56.723 54.840 -0.026 0.000 0.758 440 L CB -0.322 41.729 42.059 -0.013 0.000 0.890 440 L HN 0.176 nan 8.230 nan 0.000 0.433 441 E N -0.769 119.410 120.200 -0.036 0.000 2.502 441 E HA 0.101 4.451 4.350 0.000 0.000 0.194 441 E C 1.375 177.958 176.600 -0.027 0.000 1.062 441 E CA 0.480 56.862 56.400 -0.030 0.000 0.867 441 E CB -0.221 29.458 29.700 -0.035 0.000 0.888 441 E HN 0.673 nan 8.360 nan 0.000 0.510 442 G N 2.509 111.290 108.800 -0.032 0.000 2.212 442 G HA2 -0.415 3.545 3.960 0.000 0.000 0.267 442 G HA3 -0.415 3.545 3.960 0.000 0.000 0.267 442 G C 0.913 175.802 174.900 -0.020 0.000 1.002 442 G CA 1.085 46.169 45.100 -0.027 0.000 0.729 442 G HN 0.323 nan 8.290 nan 0.000 0.517 443 K N -0.830 119.558 120.400 -0.020 0.000 2.152 443 K HA 0.046 4.366 4.320 0.000 0.000 0.206 443 K C 0.824 177.424 176.600 -0.000 0.000 1.048 443 K CA 1.418 57.701 56.287 -0.008 0.000 0.933 443 K CB -0.071 32.426 32.500 -0.006 0.000 0.721 443 K HN 0.320 nan 8.250 nan 0.000 0.447 444 V N 2.733 122.645 119.914 -0.004 0.000 2.398 444 V HA 0.205 4.325 4.120 0.000 0.000 0.286 444 V C -2.357 173.737 176.094 -0.001 0.000 1.026 444 V CA -1.817 60.486 62.300 0.005 0.000 0.868 444 V CB 1.327 33.161 31.823 0.017 0.000 0.982 444 V HN 0.158 nan 8.190 nan 0.000 0.443 445 P HA 0.160 nan 4.420 nan 0.000 0.257 445 P C -0.126 177.175 177.300 0.002 0.000 1.269 445 P CA 0.504 63.604 63.100 0.001 0.000 1.122 445 P CB 0.046 31.747 31.700 0.002 0.000 1.285 446 M N 1.218 120.817 119.600 -0.002 0.000 2.077 446 M HA 0.527 5.007 4.480 0.000 0.000 0.348 446 M C 0.709 177.010 176.300 0.002 0.000 1.252 446 M CA -0.180 55.120 55.300 0.001 0.000 1.096 446 M CB -1.310 nan 32.600 nan 0.000 1.568 446 M HN 0.602 nan 8.290 nan 0.000 0.456 447 H N 1.774 120.847 119.070 0.005 0.000 3.327 447 H HA 0.869 5.425 4.556 0.000 0.000 0.139 447 H C 1.621 176.952 175.328 0.004 0.000 1.537 447 H CA 1.100 57.150 56.048 0.003 0.000 1.647 447 H CB -0.413 nan 29.762 nan 0.000 1.061 447 H HN 2.395 nan 8.280 nan 0.000 0.839 448 K N -2.509 117.893 120.400 0.003 0.000 3.399 448 K HA 0.265 4.585 4.320 0.000 0.000 0.298 448 K C 1.926 178.526 176.600 0.000 0.000 1.326 448 K CA 2.400 58.688 56.287 0.002 0.000 0.874 448 K CB -2.891 nan 32.500 nan 0.000 1.403 448 K HN 2.725 nan 8.250 nan 0.000 0.492 449 L N -5.805 115.418 121.223 -0.000 0.000 3.271 449 L HA 0.355 4.695 4.340 0.000 0.000 0.429 449 L C 2.776 179.644 176.870 -0.002 0.000 0.724 449 L CA 1.961 56.800 54.840 -0.002 0.000 2.742 449 L CB -3.063 nan 42.059 nan 0.000 0.986 449 L HN 2.351 nan 8.230 nan 0.000 0.656 450 F N 0.000 119.949 119.950 -0.001 0.000 2.286 450 F HA 0.000 4.527 4.527 0.000 0.000 0.279 450 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 450 F CB 0.000 nan 39.000 nan 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574