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 3hx0_1_P DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRAAG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAAFNASMRA LAKTKGMSLS EHALSTAVVR NTHGAKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.580 177.584 -0.006 0.000 1.274 249 A CA 0.000 52.063 52.037 0.044 0.000 0.836 249 A CB 0.000 19.043 19.000 0.071 0.000 0.831 250 T N 1.237 115.725 114.554 -0.111 0.000 2.952 250 T HA 0.448 4.797 4.350 -0.001 0.000 0.305 250 T C -0.542 173.847 174.700 -0.519 0.000 1.064 250 T CA -0.452 61.512 62.100 -0.227 0.000 1.008 250 T CB 1.389 70.159 68.868 -0.164 0.000 1.078 250 T HN 0.778 nan 8.240 nan 0.000 0.459 251 N N 1.777 120.306 118.700 -0.284 0.000 2.406 251 N HA 0.034 4.774 4.740 -0.001 0.000 0.265 251 N C 0.911 176.286 175.510 -0.225 0.000 1.203 251 N CA -0.036 52.871 53.050 -0.238 0.000 0.945 251 N CB 0.250 38.687 38.487 -0.083 0.000 1.165 251 N HN 0.552 nan 8.380 nan 0.000 0.485 252 H N 2.091 121.187 119.070 0.043 0.000 2.547 252 H HA 0.111 4.666 4.556 -0.001 0.000 0.266 252 H C -0.109 175.293 175.328 0.123 0.000 0.988 252 H CA 0.306 56.395 56.048 0.068 0.000 1.147 252 H CB 0.216 30.008 29.762 0.050 0.000 1.365 252 H HN 0.588 nan 8.280 nan 0.000 0.589 253 N N 0.989 119.769 118.700 0.134 0.000 2.338 253 N HA -0.011 4.728 4.740 -0.001 0.000 0.251 253 N C 1.520 177.050 175.510 0.033 0.000 1.199 253 N CA -0.066 53.017 53.050 0.055 0.000 0.879 253 N CB 0.804 39.258 38.487 -0.054 0.000 1.159 253 N HN 0.151 nan 8.380 nan 0.000 0.514 254 L N 2.187 123.501 121.223 0.153 0.000 2.189 254 L HA -0.195 4.144 4.340 -0.001 0.000 0.214 254 L C 2.234 179.190 176.870 0.143 0.000 1.097 254 L CA 1.959 56.870 54.840 0.119 0.000 0.764 254 L CB -0.508 41.619 42.059 0.114 0.000 0.900 254 L HN 0.360 nan 8.230 nan 0.000 0.436 255 H N -2.184 116.901 119.070 0.025 0.000 2.535 255 H HA 0.094 4.649 4.556 -0.001 0.000 0.273 255 H C 1.973 177.317 175.328 0.026 0.000 0.983 255 H CA 1.193 57.257 56.048 0.026 0.000 1.238 255 H CB -0.367 29.411 29.762 0.027 0.000 1.412 255 H HN 0.456 nan 8.280 nan 0.000 0.562 256 I N 1.437 121.776 120.570 -0.385 0.000 2.726 256 I HA -0.139 4.031 4.170 -0.001 0.000 0.243 256 I C 2.763 178.815 176.117 -0.107 0.000 1.082 256 I CA 1.186 62.316 61.300 -0.284 0.000 1.447 256 I CB -0.495 37.296 38.000 -0.349 0.000 1.250 256 I HN 0.248 nan 8.210 nan 0.000 0.453 257 T N -0.852 113.650 114.554 -0.087 0.000 2.685 257 T HA -0.303 4.047 4.350 -0.001 0.000 0.268 257 T C 1.674 176.379 174.700 0.009 0.000 1.034 257 T CA 1.946 64.028 62.100 -0.030 0.000 1.149 257 T CB -0.655 68.195 68.868 -0.030 0.000 0.860 257 T HN 0.377 nan 8.240 nan 0.000 0.449 258 E N 1.644 121.852 120.200 0.013 0.000 2.068 258 E HA -0.262 4.088 4.350 -0.001 0.000 0.207 258 E C 2.701 179.323 176.600 0.036 0.000 1.032 258 E CA 2.358 58.778 56.400 0.033 0.000 0.839 258 E CB -0.443 29.285 29.700 0.046 0.000 0.758 258 E HN 0.751 nan 8.360 nan 0.000 0.457 259 K N 0.577 120.997 120.400 0.033 0.000 2.211 259 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 259 K C 2.021 178.657 176.600 0.060 0.000 1.050 259 K CA 1.413 57.724 56.287 0.040 0.000 0.945 259 K CB -0.780 31.744 32.500 0.038 0.000 0.732 259 K HN 0.172 nan 8.250 nan 0.000 0.451 260 L N 0.283 121.550 121.223 0.074 0.000 2.005 260 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 260 L C 2.731 179.686 176.870 0.142 0.000 1.072 260 L CA 1.556 56.485 54.840 0.149 0.000 0.744 260 L CB -0.444 41.691 42.059 0.128 0.000 0.895 260 L HN 0.472 nan 8.230 nan 0.000 0.433 261 E N -0.207 120.048 120.200 0.091 0.000 2.209 261 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 261 E C 2.190 178.811 176.600 0.035 0.000 0.993 261 E CA 1.138 57.580 56.400 0.070 0.000 0.819 261 E CB -0.045 29.690 29.700 0.059 0.000 0.745 261 E HN 0.315 nan 8.360 nan 0.000 0.477 262 V N 0.933 120.863 119.914 0.026 0.000 2.548 262 V HA -0.187 3.933 4.120 -0.001 0.000 0.249 262 V C 2.075 178.140 176.094 -0.048 0.000 1.055 262 V CA 0.990 63.288 62.300 -0.004 0.000 1.065 262 V CB -0.184 31.641 31.823 0.003 0.000 0.681 262 V HN 0.208 nan 8.190 nan 0.000 0.462 263 L N 0.567 121.765 121.223 -0.042 0.000 2.131 263 L HA 0.161 4.500 4.340 -0.001 0.000 0.206 263 L C 2.415 179.151 176.870 -0.223 0.000 1.087 263 L CA 2.017 56.775 54.840 -0.137 0.000 0.767 263 L CB -0.879 41.168 42.059 -0.020 0.000 0.917 263 L HN 0.187 nan 8.230 nan 0.000 0.441 264 A N -0.079 122.650 122.820 -0.151 0.000 1.835 264 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 264 A C 2.278 179.828 177.584 -0.057 0.000 1.199 264 A CA 2.103 54.056 52.037 -0.141 0.000 0.615 264 A CB -0.604 18.413 19.000 0.028 0.000 0.838 264 A HN 0.459 nan 8.150 nan 0.000 0.444 265 K N -0.227 120.151 120.400 -0.036 0.000 2.160 265 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 265 K C 2.117 178.678 176.600 -0.065 0.000 1.047 265 K CA 1.184 57.453 56.287 -0.031 0.000 0.930 265 K CB -0.359 32.132 32.500 -0.016 0.000 0.720 265 K HN 0.471 nan 8.250 nan 0.000 0.450 266 A N 0.193 122.940 122.820 -0.122 0.000 2.015 266 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 266 A C 1.586 179.036 177.584 -0.223 0.000 1.163 266 A CA 1.094 53.015 52.037 -0.193 0.000 0.646 266 A CB -0.378 18.458 19.000 -0.272 0.000 0.806 266 A HN 0.254 nan 8.150 nan 0.000 0.448 267 Y N -0.754 119.444 120.300 -0.170 0.000 2.448 267 Y HA 0.009 4.558 4.550 -0.001 0.000 0.289 267 Y C 2.952 178.772 175.900 -0.133 0.000 1.114 267 Y CA 0.490 58.488 58.100 -0.170 0.000 1.235 267 Y CB -0.374 37.931 38.460 -0.257 0.000 1.045 267 Y HN 0.369 nan 8.280 nan 0.000 0.554 268 S N 0.021 115.740 115.700 0.031 0.000 2.361 268 S HA -0.161 4.309 4.470 -0.001 0.000 0.214 268 S C 2.238 176.811 174.600 -0.046 0.000 1.034 268 S CA 2.004 60.190 58.200 -0.023 0.000 1.025 268 S CB -0.995 62.186 63.200 -0.032 0.000 0.996 268 S HN 0.274 nan 8.310 nan 0.000 0.422 269 V N 0.605 120.490 119.914 -0.049 0.000 2.982 269 V HA -0.053 4.066 4.120 -0.001 0.000 0.265 269 V C 2.020 178.075 176.094 -0.065 0.000 1.122 269 V CA 2.199 64.466 62.300 -0.054 0.000 1.143 269 V CB -1.149 30.647 31.823 -0.044 0.000 0.726 269 V HN 0.657 nan 8.190 nan 0.000 0.507 270 Q N 0.283 120.048 119.800 -0.058 0.000 2.360 270 Q HA 0.318 4.658 4.340 -0.001 0.000 0.202 270 Q C 1.707 177.684 176.000 -0.039 0.000 0.915 270 Q CA 0.721 56.488 55.803 -0.060 0.000 0.943 270 Q CB 0.256 28.958 28.738 -0.061 0.000 1.064 270 Q HN 0.876 nan 8.270 nan 0.000 0.511 271 G N 0.662 109.435 108.800 -0.046 0.000 2.254 271 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.225 271 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.225 271 G C 0.135 175.001 174.900 -0.056 0.000 1.003 271 G CA 0.106 45.170 45.100 -0.060 0.000 0.622 271 G HN 0.436 nan 8.290 nan 0.000 0.507 272 D N 2.018 122.415 120.400 -0.005 0.000 2.801 272 D HA 0.484 5.123 4.640 -0.001 0.000 0.232 272 D C 1.947 178.209 176.300 -0.062 0.000 1.128 272 D CA 1.019 55.012 54.000 -0.011 0.000 1.003 272 D CB 0.062 40.879 40.800 0.028 0.000 1.110 272 D HN 0.659 nan 8.370 nan 0.000 0.477 273 K N 0.668 120.967 120.400 -0.168 0.000 2.103 273 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 273 K C 1.877 178.343 176.600 -0.223 0.000 1.048 273 K CA 1.135 57.254 56.287 -0.280 0.000 0.930 273 K CB -1.200 30.990 32.500 -0.516 0.000 0.716 273 K HN 0.516 nan 8.250 nan 0.000 0.444 274 W N -0.088 121.190 121.300 -0.037 0.000 2.436 274 W HA 0.027 4.686 4.660 -0.001 0.000 0.284 274 W C 2.642 179.135 176.519 -0.043 0.000 1.225 274 W CA 0.719 58.042 57.345 -0.036 0.000 1.271 274 W CB 0.241 29.677 29.460 -0.040 0.000 1.114 274 W HN 0.256 nan 8.180 nan 0.000 0.559 275 R N 0.675 121.253 120.500 0.130 0.000 2.090 275 R HA -0.087 4.252 4.340 -0.001 0.000 0.228 275 R C 2.251 178.598 176.300 0.077 0.000 1.110 275 R CA 1.448 57.551 56.100 0.005 0.000 0.973 275 R CB -0.446 29.654 30.300 -0.333 0.000 0.869 275 R HN 0.095 nan 8.270 nan 0.000 0.440 276 A N 0.806 123.635 122.820 0.015 0.000 1.902 276 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 276 A C 2.329 179.997 177.584 0.139 0.000 1.181 276 A CA 1.568 53.635 52.037 0.050 0.000 0.623 276 A CB -0.740 18.265 19.000 0.009 0.000 0.818 276 A HN 0.499 nan 8.150 nan 0.000 0.443 277 A N -0.470 122.438 122.820 0.145 0.000 1.978 277 A HA 0.100 4.419 4.320 -0.001 0.000 0.220 277 A C 2.341 180.033 177.584 0.180 0.000 1.170 277 A CA 1.951 54.097 52.037 0.182 0.000 0.636 277 A CB -1.262 17.920 19.000 0.304 0.000 0.810 277 A HN 0.693 nan 8.150 nan 0.000 0.448 278 G N -1.636 107.279 108.800 0.191 0.000 2.404 278 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 278 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 278 G C 1.446 176.407 174.900 0.103 0.000 1.174 278 G CA 1.107 46.279 45.100 0.120 0.000 0.780 278 G HN 0.493 nan 8.290 nan 0.000 0.537 279 Y N 1.448 121.749 120.300 0.002 0.000 2.165 279 Y HA -0.019 4.531 4.550 -0.001 0.000 0.286 279 Y C 3.166 179.067 175.900 0.002 0.000 1.155 279 Y CA 0.876 58.979 58.100 0.005 0.000 1.164 279 Y CB -0.537 37.946 38.460 0.039 0.000 0.978 279 Y HN 0.266 nan 8.280 nan 0.000 0.513 280 A N -0.037 122.897 122.820 0.191 0.000 1.877 280 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 280 A C 2.343 179.961 177.584 0.057 0.000 1.186 280 A CA 1.689 53.799 52.037 0.121 0.000 0.620 280 A CB -0.551 18.529 19.000 0.134 0.000 0.822 280 A HN 0.183 nan 8.150 nan 0.000 0.443 281 K N -0.067 120.368 120.400 0.057 0.000 2.089 281 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 281 K C 2.147 178.704 176.600 -0.071 0.000 1.048 281 K CA 1.728 58.022 56.287 0.012 0.000 0.926 281 K CB -0.570 31.940 32.500 0.016 0.000 0.714 281 K HN 0.448 nan 8.250 nan 0.000 0.448 282 A N 0.954 123.724 122.820 -0.084 0.000 1.835 282 A HA -0.036 4.283 4.320 -0.001 0.000 0.213 282 A C 2.316 179.805 177.584 -0.157 0.000 1.210 282 A CA 1.060 53.016 52.037 -0.136 0.000 0.605 282 A CB -0.641 18.259 19.000 -0.166 0.000 0.860 282 A HN 0.256 nan 8.150 nan 0.000 0.447 283 I N 0.734 121.240 120.570 -0.106 0.000 2.181 283 I HA -0.383 3.786 4.170 -0.001 0.000 0.247 283 I C 2.102 178.086 176.117 -0.221 0.000 1.081 283 I CA 1.588 62.825 61.300 -0.104 0.000 1.340 283 I CB -0.562 37.433 38.000 -0.008 0.000 1.036 283 I HN 0.376 nan 8.210 nan 0.000 0.417 284 N N 0.951 119.468 118.700 -0.306 0.000 2.142 284 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 284 N C 1.948 176.912 175.510 -0.909 0.000 1.023 284 N CA 1.574 54.168 53.050 -0.760 0.000 0.852 284 N CB -0.386 37.569 38.487 -0.886 0.000 0.998 284 N HN 0.379 nan 8.380 nan 0.000 0.424 285 A N 1.645 124.155 122.820 -0.516 0.000 1.940 285 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 285 A C 2.409 179.811 177.584 -0.303 0.000 1.176 285 A CA 0.897 52.718 52.037 -0.360 0.000 0.631 285 A CB -0.719 18.157 19.000 -0.206 0.000 0.814 285 A HN 0.182 nan 8.150 nan 0.000 0.446 286 L N -0.733 120.328 121.223 -0.271 0.000 1.955 286 L HA -0.253 4.087 4.340 -0.001 0.000 0.213 286 L C 2.607 179.357 176.870 -0.201 0.000 1.072 286 L CA 2.035 56.760 54.840 -0.191 0.000 0.755 286 L CB -0.572 41.392 42.059 -0.158 0.000 0.888 286 L HN 0.364 nan 8.230 nan 0.000 0.432 287 K N 0.101 120.333 120.400 -0.281 0.000 2.071 287 K HA -0.245 4.074 4.320 -0.001 0.000 0.217 287 K C 1.501 177.985 176.600 -0.193 0.000 1.054 287 K CA 1.802 57.939 56.287 -0.251 0.000 0.937 287 K CB -0.543 31.749 32.500 -0.346 0.000 0.719 287 K HN 0.429 nan 8.250 nan 0.000 0.454 288 S N 0.065 115.605 115.700 -0.266 0.000 3.456 288 S HA 0.335 4.805 4.470 -0.001 0.000 0.229 288 S C -0.134 174.448 174.600 -0.030 0.000 1.416 288 S CA -0.387 57.766 58.200 -0.079 0.000 1.197 288 S CB -1.138 62.047 63.200 -0.024 0.000 1.201 288 S HN 0.280 nan 8.310 nan 0.000 0.479 289 F N -0.892 119.056 119.950 -0.003 0.000 2.522 289 F HA 0.682 5.208 4.527 -0.001 0.000 0.324 289 F C 1.058 176.935 175.800 0.128 0.000 1.077 289 F CA -0.668 57.355 58.000 0.039 0.000 0.944 289 F CB -0.477 38.532 39.000 0.015 0.000 1.175 289 F HN 0.641 nan 8.300 nan 0.000 0.468 290 H N 0.671 119.790 119.070 0.083 0.000 2.280 290 H HA 0.299 4.854 4.556 -0.001 0.000 0.294 290 H C 1.328 176.671 175.328 0.025 0.000 1.064 290 H CA 3.524 59.613 56.048 0.069 0.000 1.208 290 H CB -0.727 29.046 29.762 0.019 0.000 1.365 290 H HN 1.473 nan 8.280 nan 0.000 0.511 291 K N 1.897 122.279 120.400 -0.030 0.000 2.280 291 K HA 0.619 4.938 4.320 -0.001 0.000 0.234 291 K C -2.737 173.864 176.600 0.001 0.000 1.028 291 K CA -1.194 55.010 56.287 -0.138 0.000 0.882 291 K CB 0.432 32.865 32.500 -0.111 0.000 1.194 291 K HN 0.644 nan 8.250 nan 0.000 0.458 292 P HA 0.421 nan 4.420 nan 0.000 0.274 292 P C 0.038 177.373 177.300 0.058 0.000 1.231 292 P CA -0.216 62.948 63.100 0.106 0.000 0.790 292 P CB 0.384 32.181 31.700 0.161 0.000 0.951 293 V N 2.425 122.365 119.914 0.044 0.000 2.599 293 V HA 0.093 4.212 4.120 -0.001 0.000 0.300 293 V C 1.536 177.652 176.094 0.036 0.000 1.034 293 V CA 1.418 63.725 62.300 0.012 0.000 1.115 293 V CB -0.451 31.354 31.823 -0.029 0.000 0.934 293 V HN 0.795 nan 8.190 nan 0.000 0.485 294 T N 0.110 114.680 114.554 0.027 0.000 3.098 294 T HA 0.305 4.654 4.350 -0.001 0.000 0.246 294 T C 0.854 175.580 174.700 0.042 0.000 0.983 294 T CA 0.740 62.863 62.100 0.038 0.000 1.094 294 T CB -0.041 68.844 68.868 0.028 0.000 1.035 294 T HN 1.707 nan 8.240 nan 0.000 0.456 295 S N 0.018 115.741 115.700 0.038 0.000 2.532 295 S HA 0.520 4.990 4.470 -0.001 0.000 0.301 295 S C 0.458 175.108 174.600 0.083 0.000 1.083 295 S CA -0.853 57.386 58.200 0.065 0.000 1.025 295 S CB 1.544 64.779 63.200 0.058 0.000 1.056 295 S HN 0.275 nan 8.310 nan 0.000 0.494 296 Y N 1.847 122.140 120.300 -0.011 0.000 2.139 296 Y HA -0.297 4.253 4.550 -0.001 0.000 0.282 296 Y C 2.644 178.532 175.900 -0.021 0.000 1.179 296 Y CA 2.533 60.623 58.100 -0.018 0.000 1.161 296 Y CB -0.152 38.298 38.460 -0.015 0.000 0.970 296 Y HN 0.912 nan 8.280 nan 0.000 0.511 297 Q N 0.154 120.068 119.800 0.190 0.000 2.084 297 Q HA -0.295 4.044 4.340 -0.001 0.000 0.202 297 Q C 2.333 178.325 176.000 -0.013 0.000 0.978 297 Q CA 1.966 57.826 55.803 0.094 0.000 0.844 297 Q CB -0.299 28.495 28.738 0.093 0.000 0.898 297 Q HN 0.723 nan 8.270 nan 0.000 0.426 298 E N -0.377 119.817 120.200 -0.010 0.000 2.085 298 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 298 E C 1.771 178.327 176.600 -0.074 0.000 0.994 298 E CA 1.163 57.544 56.400 -0.031 0.000 0.801 298 E CB -0.171 29.520 29.700 -0.016 0.000 0.743 298 E HN 0.462 nan 8.360 nan 0.000 0.453 299 A N 0.291 123.039 122.820 -0.120 0.000 1.933 299 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 299 A C 2.400 179.870 177.584 -0.190 0.000 1.175 299 A CA 1.409 53.343 52.037 -0.171 0.000 0.628 299 A CB -0.786 18.069 19.000 -0.242 0.000 0.814 299 A HN 0.544 nan 8.150 nan 0.000 0.444 300 C N 0.251 119.422 119.300 -0.214 0.000 2.432 300 C HA -0.027 4.433 4.460 -0.001 0.000 0.282 300 C C 3.202 178.130 174.990 -0.102 0.000 1.388 300 C CA 1.095 60.009 59.018 -0.173 0.000 1.777 300 C CB -1.309 26.341 27.740 -0.151 0.000 1.882 300 C HN 0.797 nan 8.230 nan 0.000 0.520 301 S N 0.436 116.088 115.700 -0.080 0.000 2.453 301 S HA 0.102 4.572 4.470 -0.001 0.000 0.231 301 S C 0.491 175.056 174.600 -0.058 0.000 1.005 301 S CA 0.561 58.728 58.200 -0.055 0.000 0.949 301 S CB -0.570 62.607 63.200 -0.038 0.000 0.774 301 S HN 0.623 nan 8.310 nan 0.000 0.510 302 I N 4.655 125.180 120.570 -0.076 0.000 2.379 302 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 302 I C -2.177 173.892 176.117 -0.081 0.000 1.063 302 I CA -2.440 58.815 61.300 -0.076 0.000 1.351 302 I CB 0.717 38.663 38.000 -0.090 0.000 1.410 302 I HN 0.087 nan 8.210 nan 0.000 0.505 303 P HA 0.029 nan 4.420 nan 0.000 0.266 303 P C 0.734 177.989 177.300 -0.076 0.000 1.195 303 P CA 0.511 63.573 63.100 -0.063 0.000 0.768 303 P CB 1.032 32.704 31.700 -0.046 0.000 0.838 304 G N 2.292 111.045 108.800 -0.079 0.000 2.194 304 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.236 304 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.236 304 G C -0.046 174.786 174.900 -0.112 0.000 0.987 304 G CA -0.217 44.831 45.100 -0.086 0.000 0.635 304 G HN 0.525 nan 8.290 nan 0.000 0.520 305 I N 1.214 121.711 120.570 -0.121 0.000 2.418 305 I HA 0.634 4.803 4.170 -0.001 0.000 0.287 305 I C 0.782 176.809 176.117 -0.149 0.000 1.008 305 I CA -0.400 60.809 61.300 -0.151 0.000 1.104 305 I CB 1.779 39.682 38.000 -0.162 0.000 1.264 305 I HN 0.182 nan 8.210 nan 0.000 0.438 306 G N 4.069 112.776 108.800 -0.155 0.000 3.016 306 G HA2 0.384 4.343 3.960 -0.001 0.000 0.270 306 G HA3 0.384 4.343 3.960 -0.001 0.000 0.270 306 G C 0.372 175.178 174.900 -0.157 0.000 1.352 306 G CA -0.475 44.544 45.100 -0.135 0.000 1.060 306 G HN 0.555 nan 8.290 nan 0.000 0.538 307 K N -0.650 119.692 120.400 -0.097 0.000 2.015 307 K HA -0.169 4.150 4.320 -0.001 0.000 0.220 307 K C 2.749 179.328 176.600 -0.036 0.000 1.055 307 K CA 1.481 57.746 56.287 -0.037 0.000 0.951 307 K CB -0.140 32.389 32.500 0.049 0.000 0.725 307 K HN 0.172 nan 8.250 nan 0.000 0.449 308 R N 0.424 120.900 120.500 -0.040 0.000 2.094 308 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 308 R C 2.291 178.536 176.300 -0.091 0.000 1.137 308 R CA 1.649 57.725 56.100 -0.041 0.000 0.943 308 R CB -0.670 29.599 30.300 -0.051 0.000 0.850 308 R HN 0.259 nan 8.270 nan 0.000 0.433 309 M N 0.294 119.793 119.600 -0.168 0.000 2.059 309 M HA -0.055 4.425 4.480 -0.001 0.000 0.259 309 M C 2.144 178.330 176.300 -0.191 0.000 1.072 309 M CA 2.015 57.180 55.300 -0.224 0.000 1.117 309 M CB -0.757 31.680 32.600 -0.272 0.000 1.320 309 M HN 0.156 nan 8.290 nan 0.000 0.408 310 A N -0.696 121.973 122.820 -0.250 0.000 1.948 310 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 310 A C 2.121 179.552 177.584 -0.256 0.000 1.177 310 A CA 2.260 54.080 52.037 -0.361 0.000 0.636 310 A CB -1.086 17.517 19.000 -0.663 0.000 0.815 310 A HN 0.713 nan 8.150 nan 0.000 0.449 311 E N -0.138 120.014 120.200 -0.079 0.000 2.038 311 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 311 E C 1.990 178.653 176.600 0.105 0.000 1.000 311 E CA 1.697 58.222 56.400 0.208 0.000 0.803 311 E CB -0.122 29.694 29.700 0.192 0.000 0.750 311 E HN 0.655 nan 8.360 nan 0.000 0.448 312 K N 0.168 120.586 120.400 0.031 0.000 2.097 312 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 312 K C 2.208 178.815 176.600 0.012 0.000 1.049 312 K CA 1.230 57.534 56.287 0.029 0.000 0.933 312 K CB -0.169 32.346 32.500 0.025 0.000 0.717 312 K HN 0.255 nan 8.250 nan 0.000 0.442 313 I N 1.195 121.748 120.570 -0.028 0.000 2.194 313 I HA -0.304 3.865 4.170 -0.001 0.000 0.246 313 I C 2.048 178.162 176.117 -0.005 0.000 1.093 313 I CA 1.067 62.339 61.300 -0.047 0.000 1.355 313 I CB -0.304 37.641 38.000 -0.092 0.000 1.046 313 I HN 0.149 nan 8.210 nan 0.000 0.413 314 I N 0.182 120.780 120.570 0.046 0.000 2.500 314 I HA -0.171 3.999 4.170 -0.001 0.000 0.252 314 I C 2.281 178.438 176.117 0.066 0.000 1.142 314 I CA 1.126 62.475 61.300 0.081 0.000 1.451 314 I CB -1.115 36.984 38.000 0.164 0.000 1.093 314 I HN 0.334 nan 8.210 nan 0.000 0.430 315 E N 0.984 121.222 120.200 0.063 0.000 2.533 315 E HA -0.100 4.249 4.350 -0.001 0.000 0.201 315 E C 1.689 178.318 176.600 0.047 0.000 1.097 315 E CA 0.457 56.888 56.400 0.052 0.000 0.887 315 E CB 0.205 29.936 29.700 0.051 0.000 0.855 315 E HN 0.523 nan 8.360 nan 0.000 0.540 316 I N -1.015 119.582 120.570 0.044 0.000 4.338 316 I HA -0.057 4.113 4.170 -0.001 0.000 0.315 316 I C 1.617 177.777 176.117 0.072 0.000 1.262 316 I CA 0.018 61.346 61.300 0.047 0.000 1.298 316 I CB 0.244 38.255 38.000 0.018 0.000 1.257 316 I HN 0.023 nan 8.210 nan 0.000 0.444 317 L N 1.774 123.037 121.223 0.068 0.000 2.622 317 L HA -0.052 4.288 4.340 -0.001 0.000 0.233 317 L C 1.677 178.595 176.870 0.080 0.000 1.156 317 L CA 1.098 55.997 54.840 0.098 0.000 0.866 317 L CB -0.392 41.718 42.059 0.084 0.000 0.980 317 L HN 0.464 nan 8.230 nan 0.000 0.448 318 E N -2.015 118.223 120.200 0.063 0.000 2.679 318 E HA 0.012 4.361 4.350 -0.001 0.000 0.221 318 E C 1.252 177.878 176.600 0.043 0.000 0.928 318 E CA 0.709 57.139 56.400 0.049 0.000 1.296 318 E CB 0.220 29.944 29.700 0.040 0.000 1.235 318 E HN 0.217 nan 8.360 nan 0.000 0.622 319 S N -0.523 115.205 115.700 0.047 0.000 2.649 319 S HA 0.374 4.844 4.470 -0.001 0.000 0.246 319 S C 1.739 176.367 174.600 0.047 0.000 1.057 319 S CA 0.424 58.649 58.200 0.042 0.000 1.051 319 S CB 0.730 63.953 63.200 0.039 0.000 1.018 319 S HN 0.569 nan 8.310 nan 0.000 0.569 320 G N 0.377 109.212 108.800 0.059 0.000 2.186 320 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.266 320 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.266 320 G C 0.252 175.187 174.900 0.058 0.000 0.982 320 G CA 1.353 46.493 45.100 0.068 0.000 0.670 320 G HN 1.422 nan 8.290 nan 0.000 0.533 321 H N -1.932 117.169 119.070 0.052 0.000 3.379 321 H HA 1.005 5.560 4.556 -0.001 0.000 0.298 321 H C -0.195 175.164 175.328 0.051 0.000 1.672 321 H CA -0.285 55.793 56.048 0.049 0.000 1.446 321 H CB 1.491 31.280 29.762 0.046 0.000 1.710 321 H HN 1.374 nan 8.280 nan 0.000 0.791 322 L N -0.339 120.916 121.223 0.055 0.000 2.722 322 L HA 0.483 4.822 4.340 -0.001 0.000 0.244 322 L C 1.728 178.641 176.870 0.071 0.000 1.023 322 L CA 0.722 55.597 54.840 0.060 0.000 0.988 322 L CB -0.493 41.602 42.059 0.060 0.000 1.245 322 L HN 1.225 nan 8.230 nan 0.000 0.508 323 R N 2.425 122.971 120.500 0.076 0.000 2.227 323 R HA -0.299 4.041 4.340 -0.001 0.000 0.259 323 R C 2.041 178.422 176.300 0.135 0.000 1.139 323 R CA 3.720 59.886 56.100 0.110 0.000 0.969 323 R CB -1.937 28.396 30.300 0.054 0.000 0.903 323 R HN 0.862 nan 8.270 nan 0.000 0.452 324 K N 0.604 121.047 120.400 0.070 0.000 2.034 324 K HA -0.060 4.259 4.320 -0.001 0.000 0.214 324 K C 2.545 179.184 176.600 0.066 0.000 1.051 324 K CA 1.930 58.251 56.287 0.057 0.000 0.931 324 K CB -1.040 31.503 32.500 0.072 0.000 0.715 324 K HN 0.608 nan 8.250 nan 0.000 0.446 325 L N 0.529 121.785 121.223 0.054 0.000 2.013 325 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 325 L C 3.195 180.087 176.870 0.038 0.000 1.073 325 L CA 2.253 57.108 54.840 0.024 0.000 0.753 325 L CB -1.308 40.766 42.059 0.025 0.000 0.890 325 L HN 0.702 nan 8.230 nan 0.000 0.432 326 D N -0.939 119.508 120.400 0.079 0.000 2.133 326 D HA -0.269 4.371 4.640 -0.001 0.000 0.195 326 D C 1.688 177.968 176.300 -0.034 0.000 0.997 326 D CA 1.991 56.009 54.000 0.030 0.000 0.840 326 D CB -0.872 39.956 40.800 0.046 0.000 0.947 326 D HN 0.578 nan 8.370 nan 0.000 0.452 327 H N -0.852 118.204 119.070 -0.023 0.000 2.536 327 H HA 0.376 4.931 4.556 -0.001 0.000 0.276 327 H C 0.464 175.762 175.328 -0.050 0.000 1.019 327 H CA -0.521 55.511 56.048 -0.027 0.000 1.159 327 H CB -0.454 29.298 29.762 -0.017 0.000 1.373 327 H HN 0.448 nan 8.280 nan 0.000 0.584 328 I N 0.702 121.285 120.570 0.021 0.000 2.710 328 I HA -0.111 4.058 4.170 -0.001 0.000 0.286 328 I C 1.100 177.186 176.117 -0.052 0.000 1.181 328 I CA 0.093 61.363 61.300 -0.051 0.000 1.430 328 I CB 0.560 38.510 38.000 -0.083 0.000 1.367 328 I HN 0.212 nan 8.210 nan 0.000 0.577 329 S N 4.006 119.661 115.700 -0.075 0.000 2.587 329 S HA -0.038 4.431 4.470 -0.001 0.000 0.260 329 S C 1.199 175.760 174.600 -0.065 0.000 1.353 329 S CA -0.270 57.889 58.200 -0.069 0.000 0.995 329 S CB 0.513 63.654 63.200 -0.098 0.000 0.912 329 S HN 0.733 nan 8.310 nan 0.000 0.568 330 E N 1.019 121.195 120.200 -0.041 0.000 2.489 330 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 330 E C 1.298 177.900 176.600 0.003 0.000 1.057 330 E CA 0.347 56.745 56.400 -0.003 0.000 0.866 330 E CB -0.019 29.705 29.700 0.040 0.000 0.916 330 E HN 0.413 nan 8.360 nan 0.000 0.500 331 S N 0.653 116.277 115.700 -0.125 0.000 2.388 331 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 331 S C 2.053 176.534 174.600 -0.198 0.000 1.034 331 S CA 0.596 58.603 58.200 -0.321 0.000 0.963 331 S CB -0.065 62.739 63.200 -0.660 0.000 0.827 331 S HN 0.137 nan 8.310 nan 0.000 0.481 332 V N 3.204 123.023 119.914 -0.158 0.000 2.257 332 V HA -0.253 3.867 4.120 -0.001 0.000 0.257 332 V C -0.544 175.503 176.094 -0.078 0.000 1.077 332 V CA 2.273 64.500 62.300 -0.121 0.000 1.063 332 V CB -2.084 29.672 31.823 -0.113 0.000 0.664 332 V HN 0.339 nan 8.190 nan 0.000 0.450 333 P HA -0.126 nan 4.420 nan 0.000 0.214 333 P C 1.881 179.157 177.300 -0.040 0.000 1.163 333 P CA 1.674 64.760 63.100 -0.023 0.000 0.889 333 P CB -0.127 31.571 31.700 -0.003 0.000 0.790 334 V N -0.468 119.419 119.914 -0.045 0.000 2.244 334 V HA -0.226 3.893 4.120 -0.001 0.000 0.244 334 V C 2.526 178.420 176.094 -0.332 0.000 1.042 334 V CA 1.658 63.852 62.300 -0.177 0.000 1.006 334 V CB -1.512 30.315 31.823 0.006 0.000 0.641 334 V HN 0.036 nan 8.190 nan 0.000 0.446 335 L N 0.135 121.245 121.223 -0.189 0.000 2.064 335 L HA -0.314 4.026 4.340 -0.001 0.000 0.216 335 L C 2.666 179.518 176.870 -0.031 0.000 1.077 335 L CA 2.421 57.188 54.840 -0.122 0.000 0.766 335 L CB -0.698 41.283 42.059 -0.130 0.000 0.890 335 L HN 0.535 nan 8.230 nan 0.000 0.435 336 E N 0.505 120.686 120.200 -0.032 0.000 2.051 336 E HA -0.284 4.065 4.350 -0.001 0.000 0.192 336 E C 2.268 178.938 176.600 0.117 0.000 0.991 336 E CA 1.354 57.772 56.400 0.030 0.000 0.799 336 E CB -0.123 29.587 29.700 0.015 0.000 0.748 336 E HN 0.301 nan 8.360 nan 0.000 0.449 337 L N 0.676 121.963 121.223 0.106 0.000 2.021 337 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 337 L C 2.129 179.324 176.870 0.543 0.000 1.074 337 L CA 1.920 56.923 54.840 0.271 0.000 0.760 337 L CB -0.755 41.393 42.059 0.149 0.000 0.889 337 L HN 0.280 nan 8.230 nan 0.000 0.433 338 F N -0.467 119.678 119.950 0.324 0.000 2.084 338 F HA -0.226 4.300 4.527 -0.001 0.000 0.296 338 F C 2.727 178.704 175.800 0.295 0.000 1.111 338 F CA 0.764 59.019 58.000 0.425 0.000 1.224 338 F CB -0.790 38.532 39.000 0.538 0.000 0.991 338 F HN 0.321 nan 8.300 nan 0.000 0.471 339 S N 0.381 116.293 115.700 0.354 0.000 2.440 339 S HA -0.216 4.253 4.470 -0.001 0.000 0.240 339 S C 1.459 176.112 174.600 0.089 0.000 1.014 339 S CA 1.281 59.566 58.200 0.142 0.000 0.980 339 S CB -0.739 62.494 63.200 0.055 0.000 0.775 339 S HN 0.372 nan 8.310 nan 0.000 0.499 340 N N 1.651 120.431 118.700 0.134 0.000 2.244 340 N HA 0.086 4.825 4.740 -0.001 0.000 0.183 340 N C 0.589 176.061 175.510 -0.064 0.000 1.016 340 N CA 0.668 53.717 53.050 -0.002 0.000 0.866 340 N CB -0.481 37.980 38.487 -0.044 0.000 0.980 340 N HN 0.526 nan 8.380 nan 0.000 0.430 341 I N 1.321 121.937 120.570 0.076 0.000 2.741 341 I HA -0.146 4.023 4.170 -0.001 0.000 0.288 341 I C 0.580 176.778 176.117 0.135 0.000 1.192 341 I CA -0.213 61.178 61.300 0.153 0.000 1.426 341 I CB 0.116 38.318 38.000 0.337 0.000 1.367 341 I HN 0.134 nan 8.210 nan 0.000 0.563 342 W N 6.775 128.063 121.300 -0.020 0.000 2.223 342 W HA 0.300 4.959 4.660 -0.001 0.000 0.334 342 W C 1.302 177.801 176.519 -0.033 0.000 1.334 342 W CA 1.295 58.584 57.345 -0.093 0.000 1.246 342 W CB 0.565 29.890 29.460 -0.226 0.000 1.184 342 W HN 0.788 nan 8.180 nan 0.000 0.563 343 G N 3.030 111.580 108.800 -0.417 0.000 2.143 343 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.249 343 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.249 343 G C -0.335 174.487 174.900 -0.130 0.000 0.981 343 G CA -0.133 44.829 45.100 -0.230 0.000 0.665 343 G HN 1.284 nan 8.290 nan 0.000 0.528 344 A N -0.775 121.957 122.820 -0.146 0.000 2.386 344 A HA 1.016 5.335 4.320 -0.001 0.000 0.311 344 A C 0.504 177.991 177.584 -0.161 0.000 1.068 344 A CA 0.551 52.514 52.037 -0.124 0.000 0.743 344 A CB 1.775 20.784 19.000 0.015 0.000 1.258 344 A HN 1.773 nan 8.150 nan 0.000 0.429 345 G N -0.478 108.213 108.800 -0.183 0.000 3.135 345 G HA2 0.492 4.451 3.960 -0.001 0.000 0.278 345 G HA3 0.492 4.451 3.960 -0.001 0.000 0.278 345 G C 0.607 175.427 174.900 -0.134 0.000 1.302 345 G CA 0.554 45.560 45.100 -0.156 0.000 0.880 345 G HN 0.574 nan 8.290 nan 0.000 0.574 346 T N 1.198 115.680 114.554 -0.120 0.000 2.555 346 T HA -0.121 4.229 4.350 -0.001 0.000 0.264 346 T C 2.406 177.039 174.700 -0.113 0.000 1.083 346 T CA 1.608 63.649 62.100 -0.099 0.000 1.179 346 T CB -0.269 68.540 68.868 -0.098 0.000 0.863 346 T HN 0.326 nan 8.240 nan 0.000 0.412 347 K N 0.986 121.311 120.400 -0.125 0.000 2.107 347 K HA -0.144 4.175 4.320 -0.001 0.000 0.211 347 K C 2.453 178.939 176.600 -0.190 0.000 1.049 347 K CA 1.697 57.906 56.287 -0.129 0.000 0.927 347 K CB -1.345 31.084 32.500 -0.119 0.000 0.714 347 K HN 0.405 nan 8.250 nan 0.000 0.452 348 T N 1.170 115.555 114.554 -0.282 0.000 2.737 348 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 348 T C 1.998 176.340 174.700 -0.595 0.000 1.038 348 T CA 1.534 63.305 62.100 -0.549 0.000 1.144 348 T CB -0.251 68.215 68.868 -0.670 0.000 0.866 348 T HN 0.390 nan 8.240 nan 0.000 0.434 349 A N 1.531 124.207 122.820 -0.240 0.000 1.877 349 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 349 A C 2.287 179.997 177.584 0.209 0.000 1.186 349 A CA 1.542 53.679 52.037 0.167 0.000 0.620 349 A CB -0.719 18.398 19.000 0.195 0.000 0.822 349 A HN 0.550 nan 8.150 nan 0.000 0.443 350 Q N -1.245 118.578 119.800 0.038 0.000 2.135 350 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 350 Q C 2.187 178.240 176.000 0.088 0.000 0.981 350 Q CA 1.718 57.542 55.803 0.036 0.000 0.856 350 Q CB -0.333 28.385 28.738 -0.034 0.000 0.902 350 Q HN 0.818 nan 8.270 nan 0.000 0.425 351 M N -0.211 119.392 119.600 0.006 0.000 2.059 351 M HA -0.197 4.282 4.480 -0.001 0.000 0.259 351 M C 1.495 177.881 176.300 0.143 0.000 1.072 351 M CA 1.662 56.966 55.300 0.008 0.000 1.117 351 M CB -0.140 32.392 32.600 -0.114 0.000 1.320 351 M HN 0.251 nan 8.290 nan 0.000 0.408 352 W N 0.023 121.391 121.300 0.113 0.000 2.317 352 W HA -0.256 4.404 4.660 -0.001 0.000 0.318 352 W C 2.425 179.025 176.519 0.136 0.000 1.227 352 W CA 1.437 58.831 57.345 0.082 0.000 1.269 352 W CB -1.890 27.709 29.460 0.232 0.000 1.155 352 W HN 0.397 nan 8.180 nan 0.000 0.484 353 Y N 1.675 122.288 120.300 0.521 0.000 2.030 353 Y HA -0.347 4.203 4.550 -0.001 0.000 0.274 353 Y C 2.814 178.774 175.900 0.100 0.000 1.153 353 Y CA 2.994 61.271 58.100 0.294 0.000 1.115 353 Y CB -1.143 37.406 38.460 0.148 0.000 0.969 353 Y HN -0.031 nan 8.280 nan 0.000 0.488 354 Q N 0.724 120.784 119.800 0.434 0.000 2.368 354 Q HA -0.283 4.056 4.340 -0.001 0.000 0.210 354 Q C 1.895 177.919 176.000 0.040 0.000 0.982 354 Q CA 2.016 57.961 55.803 0.236 0.000 0.884 354 Q CB -0.385 28.444 28.738 0.152 0.000 0.933 354 Q HN 0.792 nan 8.270 nan 0.000 0.460 355 Q N -1.524 118.240 119.800 -0.059 0.000 2.432 355 Q HA 0.043 4.383 4.340 -0.001 0.000 0.205 355 Q C 0.737 176.512 176.000 -0.375 0.000 0.945 355 Q CA 0.794 56.441 55.803 -0.260 0.000 0.924 355 Q CB 0.277 28.751 28.738 -0.441 0.000 1.016 355 Q HN 0.571 nan 8.270 nan 0.000 0.503 356 G N -0.168 108.472 108.800 -0.266 0.000 2.799 356 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.200 356 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.200 356 G C -0.003 174.896 174.900 -0.000 0.000 1.206 356 G CA -0.242 44.770 45.100 -0.148 0.000 0.827 356 G HN 0.328 nan 8.290 nan 0.000 0.511 357 F N 1.529 121.501 119.950 0.037 0.000 2.647 357 F HA 0.270 4.796 4.527 -0.001 0.000 0.363 357 F C 1.851 177.737 175.800 0.143 0.000 1.130 357 F CA 0.290 58.336 58.000 0.078 0.000 1.351 357 F CB 0.346 39.373 39.000 0.045 0.000 1.026 357 F HN 0.057 nan 8.300 nan 0.000 0.607 358 R N 0.204 120.908 120.500 0.340 0.000 2.551 358 R HA 0.111 4.451 4.340 -0.001 0.000 0.316 358 R C -0.394 176.027 176.300 0.202 0.000 0.934 358 R CA 0.300 56.492 56.100 0.154 0.000 1.117 358 R CB 0.690 30.980 30.300 -0.017 0.000 1.626 358 R HN 0.682 nan 8.270 nan 0.000 0.513 359 S N -1.348 114.518 115.700 0.275 0.000 2.697 359 S HA 0.449 4.919 4.470 -0.001 0.000 0.289 359 S C 0.999 175.703 174.600 0.172 0.000 1.149 359 S CA -0.835 57.482 58.200 0.196 0.000 0.850 359 S CB 1.415 64.648 63.200 0.055 0.000 1.151 359 S HN -0.047 nan 8.310 nan 0.000 0.491 360 L N 0.357 121.620 121.223 0.067 0.000 2.056 360 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 360 L C 2.767 179.546 176.870 -0.152 0.000 1.078 360 L CA 1.802 56.608 54.840 -0.057 0.000 0.749 360 L CB -0.557 41.418 42.059 -0.140 0.000 0.901 360 L HN 0.851 nan 8.230 nan 0.000 0.433 361 E N 0.507 120.633 120.200 -0.124 0.000 2.204 361 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 361 E C 1.573 178.043 176.600 -0.217 0.000 0.990 361 E CA 1.259 57.571 56.400 -0.147 0.000 0.821 361 E CB -0.046 29.592 29.700 -0.103 0.000 0.750 361 E HN 0.366 nan 8.360 nan 0.000 0.477 362 D N -0.303 119.961 120.400 -0.227 0.000 2.144 362 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 362 D C 1.725 177.591 176.300 -0.724 0.000 0.978 362 D CA 0.725 54.505 54.000 -0.366 0.000 0.833 362 D CB -0.018 40.667 40.800 -0.191 0.000 0.961 362 D HN 0.240 nan 8.370 nan 0.000 0.470 363 I N 0.370 120.534 120.570 -0.677 0.000 2.162 363 I HA -0.102 4.067 4.170 -0.001 0.000 0.238 363 I C 2.258 177.991 176.117 -0.641 0.000 1.076 363 I CA 0.693 61.438 61.300 -0.925 0.000 1.353 363 I CB -0.945 36.452 38.000 -1.005 0.000 1.063 363 I HN -0.011 nan 8.210 nan 0.000 0.408 364 R N 0.433 120.685 120.500 -0.413 0.000 2.397 364 R HA -0.104 4.235 4.340 -0.001 0.000 0.213 364 R C 1.585 177.736 176.300 -0.248 0.000 1.102 364 R CA 0.877 56.818 56.100 -0.265 0.000 1.040 364 R CB 0.269 30.467 30.300 -0.171 0.000 0.844 364 R HN 0.341 nan 8.270 nan 0.000 0.478 365 S N -0.285 115.218 115.700 -0.329 0.000 3.064 365 S HA -0.054 4.416 4.470 -0.001 0.000 0.170 365 S C 1.095 175.518 174.600 -0.296 0.000 0.713 365 S CA -0.149 57.889 58.200 -0.269 0.000 0.891 365 S CB 0.038 63.090 63.200 -0.247 0.000 0.772 365 S HN 0.432 nan 8.310 nan 0.000 0.701 366 Q N 1.252 120.826 119.800 -0.377 0.000 2.515 366 Q HA 0.365 4.704 4.340 -0.001 0.000 0.212 366 Q C 0.498 176.279 176.000 -0.365 0.000 0.970 366 Q CA 0.262 55.881 55.803 -0.307 0.000 0.941 366 Q CB -0.252 28.350 28.738 -0.227 0.000 0.998 366 Q HN 0.371 nan 8.270 nan 0.000 0.518 367 A N 1.690 124.141 122.820 -0.615 0.000 2.259 367 A HA 0.462 4.781 4.320 -0.001 0.000 0.278 367 A C 0.016 177.532 177.584 -0.113 0.000 1.107 367 A CA -0.205 51.565 52.037 -0.445 0.000 0.828 367 A CB 0.732 19.187 19.000 -0.908 0.000 1.111 367 A HN 0.410 nan 8.150 nan 0.000 0.498 368 S N 0.236 115.994 115.700 0.097 0.000 2.669 368 S HA 0.648 5.117 4.470 -0.001 0.000 0.315 368 S C -0.501 174.258 174.600 0.266 0.000 1.106 368 S CA -0.593 57.703 58.200 0.159 0.000 1.107 368 S CB -0.025 63.294 63.200 0.199 0.000 0.990 368 S HN 0.537 nan 8.310 nan 0.000 0.471 369 L N 2.411 123.739 121.223 0.174 0.000 2.397 369 L HA 0.709 5.048 4.340 -0.001 0.000 0.266 369 L C 1.108 178.079 176.870 0.169 0.000 1.040 369 L CA -1.019 53.967 54.840 0.242 0.000 0.800 369 L CB 1.293 43.450 42.059 0.165 0.000 1.324 369 L HN 0.804 nan 8.230 nan 0.000 0.469 370 T N -4.749 109.903 114.554 0.164 0.000 2.876 370 T HA 0.251 4.601 4.350 -0.001 0.000 0.277 370 T C 0.798 175.560 174.700 0.102 0.000 0.997 370 T CA -0.318 61.851 62.100 0.115 0.000 0.966 370 T CB 1.262 70.194 68.868 0.106 0.000 1.312 370 T HN 0.508 nan 8.240 nan 0.000 0.598 371 T N 0.440 115.044 114.554 0.084 0.000 2.809 371 T HA -0.052 4.297 4.350 -0.001 0.000 0.260 371 T C 2.169 176.918 174.700 0.080 0.000 1.039 371 T CA 1.344 63.483 62.100 0.066 0.000 1.141 371 T CB -0.392 68.505 68.868 0.048 0.000 0.869 371 T HN 0.612 nan 8.240 nan 0.000 0.437 372 Q N 1.067 120.940 119.800 0.122 0.000 2.061 372 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 372 Q C 2.540 178.680 176.000 0.232 0.000 0.984 372 Q CA 1.391 57.306 55.803 0.186 0.000 0.846 372 Q CB -0.267 28.684 28.738 0.355 0.000 0.902 372 Q HN 0.606 nan 8.270 nan 0.000 0.421 373 Q N 0.155 120.092 119.800 0.228 0.000 2.181 373 Q HA -0.162 4.177 4.340 -0.001 0.000 0.205 373 Q C 2.126 178.244 176.000 0.197 0.000 0.980 373 Q CA 1.199 57.151 55.803 0.250 0.000 0.862 373 Q CB -0.248 28.655 28.738 0.274 0.000 0.905 373 Q HN 0.393 nan 8.270 nan 0.000 0.429 374 A N 1.142 124.040 122.820 0.130 0.000 1.877 374 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 374 A C 2.040 179.647 177.584 0.039 0.000 1.186 374 A CA 1.143 53.223 52.037 0.071 0.000 0.620 374 A CB -0.559 18.465 19.000 0.040 0.000 0.822 374 A HN 0.304 nan 8.150 nan 0.000 0.443 375 I N -0.360 120.215 120.570 0.010 0.000 2.394 375 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 375 I C 2.620 178.737 176.117 0.000 0.000 1.136 375 I CA 0.869 62.107 61.300 -0.104 0.000 1.425 375 I CB -0.609 37.301 38.000 -0.150 0.000 1.079 375 I HN 0.397 nan 8.210 nan 0.000 0.425 376 G N 1.371 110.282 108.800 0.184 0.000 2.433 376 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 376 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 376 G C 1.624 176.744 174.900 0.366 0.000 1.186 376 G CA 0.529 45.856 45.100 0.379 0.000 0.779 376 G HN 0.249 nan 8.290 nan 0.000 0.543 377 L N 0.842 122.230 121.223 0.276 0.000 2.093 377 L HA 0.120 4.459 4.340 -0.001 0.000 0.208 377 L C 2.594 179.601 176.870 0.228 0.000 1.085 377 L CA 2.229 57.244 54.840 0.293 0.000 0.755 377 L CB -0.522 41.648 42.059 0.185 0.000 0.904 377 L HN 0.257 nan 8.230 nan 0.000 0.435 378 K N -1.334 119.142 120.400 0.127 0.000 2.211 378 K HA -0.183 4.136 4.320 -0.001 0.000 0.204 378 K C 0.705 177.477 176.600 0.286 0.000 1.047 378 K CA 1.795 58.150 56.287 0.114 0.000 0.935 378 K CB -0.159 32.327 32.500 -0.023 0.000 0.728 378 K HN 0.641 nan 8.250 nan 0.000 0.452 379 H N -1.965 117.106 119.070 0.002 0.000 2.567 379 H HA 0.010 4.566 4.556 -0.001 0.000 0.267 379 H C 0.201 175.450 175.328 -0.132 0.000 1.148 379 H CA -0.486 55.408 56.048 -0.256 0.000 1.031 379 H CB 0.438 29.652 29.762 -0.913 0.000 1.691 379 H HN 0.136 nan 8.280 nan 0.000 0.588 380 Y N 2.146 122.533 120.300 0.144 0.000 2.002 380 Y HA -0.387 4.162 4.550 -0.001 0.000 0.268 380 Y C 2.344 178.328 175.900 0.140 0.000 1.177 380 Y CA 2.235 60.456 58.100 0.203 0.000 1.111 380 Y CB -0.367 38.188 38.460 0.159 0.000 0.952 380 Y HN 0.108 nan 8.280 nan 0.000 0.491 381 S N 0.241 116.186 115.700 0.409 0.000 2.359 381 S HA -0.259 4.210 4.470 -0.001 0.000 0.223 381 S C 1.787 176.459 174.600 0.120 0.000 1.039 381 S CA 1.514 59.861 58.200 0.245 0.000 1.042 381 S CB -0.645 62.617 63.200 0.104 0.000 0.915 381 S HN 0.576 nan 8.310 nan 0.000 0.439 382 D N 0.296 120.686 120.400 -0.016 0.000 2.116 382 D HA -0.103 4.536 4.640 -0.001 0.000 0.193 382 D C 1.741 178.046 176.300 0.008 0.000 0.998 382 D CA 1.156 55.092 54.000 -0.108 0.000 0.836 382 D CB -0.203 40.401 40.800 -0.327 0.000 0.951 382 D HN 0.294 nan 8.370 nan 0.000 0.449 383 F N 1.177 121.194 119.950 0.112 0.000 2.075 383 F HA -0.067 4.460 4.527 -0.001 0.000 0.297 383 F C 2.589 178.424 175.800 0.058 0.000 1.113 383 F CA 0.323 58.373 58.000 0.083 0.000 1.218 383 F CB -1.132 37.916 39.000 0.081 0.000 0.984 383 F HN -0.074 nan 8.300 nan 0.000 0.472 384 L N -0.399 120.968 121.223 0.239 0.000 2.103 384 L HA -0.212 4.128 4.340 -0.001 0.000 0.215 384 L C 0.937 177.891 176.870 0.140 0.000 1.080 384 L CA 1.128 56.059 54.840 0.153 0.000 0.764 384 L CB -0.686 41.471 42.059 0.164 0.000 0.890 384 L HN 0.087 nan 8.230 nan 0.000 0.435 385 E N 0.725 121.008 120.200 0.138 0.000 2.366 385 E HA 0.203 4.552 4.350 -0.001 0.000 0.266 385 E C -0.160 176.507 176.600 0.112 0.000 1.051 385 E CA 0.033 56.496 56.400 0.106 0.000 0.884 385 E CB 0.616 30.366 29.700 0.082 0.000 1.006 385 E HN 0.218 nan 8.360 nan 0.000 0.417 386 R N 1.497 122.052 120.500 0.091 0.000 2.474 386 R HA 0.394 4.734 4.340 -0.001 0.000 0.295 386 R C 0.409 176.759 176.300 0.082 0.000 0.980 386 R CA -0.583 55.571 56.100 0.090 0.000 0.934 386 R CB 1.068 31.413 30.300 0.076 0.000 1.101 386 R HN 0.498 nan 8.270 nan 0.000 0.469 387 M N 1.307 120.961 119.600 0.090 0.000 2.249 387 M HA 0.451 4.930 4.480 -0.001 0.000 0.351 387 M C -2.414 173.935 176.300 0.082 0.000 1.180 387 M CA -1.911 53.440 55.300 0.084 0.000 1.127 387 M CB 0.968 33.624 32.600 0.094 0.000 1.546 387 M HN 0.135 nan 8.290 nan 0.000 0.461 388 P HA 0.082 nan 4.420 nan 0.000 0.268 388 P C 0.028 177.384 177.300 0.094 0.000 1.205 388 P CA -0.165 62.977 63.100 0.070 0.000 0.771 388 P CB 0.533 32.267 31.700 0.057 0.000 0.858 389 R N 2.860 123.417 120.500 0.094 0.000 2.185 389 R HA -0.280 4.059 4.340 -0.001 0.000 0.247 389 R C 2.013 178.420 176.300 0.179 0.000 1.159 389 R CA 2.372 58.555 56.100 0.138 0.000 0.988 389 R CB -0.485 29.847 30.300 0.055 0.000 0.871 389 R HN 0.607 nan 8.270 nan 0.000 0.458 390 E N 1.044 121.313 120.200 0.115 0.000 2.028 390 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 390 E C 1.658 178.320 176.600 0.102 0.000 0.988 390 E CA 1.325 57.787 56.400 0.104 0.000 0.799 390 E CB -0.711 29.030 29.700 0.068 0.000 0.755 390 E HN 0.730 nan 8.360 nan 0.000 0.447 391 E N -0.177 120.077 120.200 0.090 0.000 2.085 391 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 391 E C 2.329 178.980 176.600 0.084 0.000 0.994 391 E CA 1.161 57.610 56.400 0.082 0.000 0.801 391 E CB -0.267 29.480 29.700 0.079 0.000 0.743 391 E HN 0.489 nan 8.360 nan 0.000 0.453 392 A N 0.207 123.086 122.820 0.099 0.000 1.902 392 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 392 A C 2.391 179.941 177.584 -0.057 0.000 1.181 392 A CA 2.052 54.118 52.037 0.048 0.000 0.623 392 A CB -1.017 18.051 19.000 0.113 0.000 0.818 392 A HN 0.361 nan 8.150 nan 0.000 0.443 393 T N 0.295 114.873 114.554 0.040 0.000 2.720 393 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 393 T C 1.721 176.408 174.700 -0.022 0.000 1.037 393 T CA 1.761 63.866 62.100 0.007 0.000 1.144 393 T CB -0.343 68.634 68.868 0.182 0.000 0.864 393 T HN 0.684 nan 8.240 nan 0.000 0.444 394 E N 0.823 121.032 120.200 0.015 0.000 2.023 394 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 394 E C 2.264 178.848 176.600 -0.027 0.000 1.003 394 E CA 1.218 57.619 56.400 0.001 0.000 0.809 394 E CB -0.414 29.302 29.700 0.027 0.000 0.755 394 E HN 0.450 nan 8.360 nan 0.000 0.449 395 I N 1.493 122.073 120.570 0.018 0.000 2.185 395 I HA -0.316 3.854 4.170 -0.001 0.000 0.246 395 I C 2.766 178.865 176.117 -0.030 0.000 1.088 395 I CA 1.128 62.463 61.300 0.059 0.000 1.347 395 I CB -0.472 37.626 38.000 0.162 0.000 1.041 395 I HN 0.194 nan 8.210 nan 0.000 0.415 396 E N 1.323 121.475 120.200 -0.079 0.000 2.033 396 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 396 E C 2.087 178.635 176.600 -0.088 0.000 1.011 396 E CA 1.867 58.200 56.400 -0.112 0.000 0.815 396 E CB -0.206 29.368 29.700 -0.211 0.000 0.755 396 E HN 0.583 nan 8.360 nan 0.000 0.451 397 Q N -0.457 119.291 119.800 -0.087 0.000 2.291 397 Q HA -0.079 4.261 4.340 -0.001 0.000 0.205 397 Q C 2.170 178.092 176.000 -0.129 0.000 0.970 397 Q CA 1.444 57.198 55.803 -0.083 0.000 0.876 397 Q CB -0.081 28.620 28.738 -0.062 0.000 0.935 397 Q HN 0.309 nan 8.270 nan 0.000 0.455 398 T N 0.623 115.058 114.554 -0.199 0.000 2.684 398 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 398 T C 2.020 176.538 174.700 -0.303 0.000 1.036 398 T CA 1.482 63.370 62.100 -0.354 0.000 1.148 398 T CB -0.161 68.277 68.868 -0.717 0.000 0.863 398 T HN 0.080 nan 8.240 nan 0.000 0.436 399 V N 1.239 121.030 119.914 -0.206 0.000 2.407 399 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 399 V C 2.601 178.670 176.094 -0.041 0.000 1.041 399 V CA 1.564 63.815 62.300 -0.081 0.000 1.040 399 V CB -0.708 31.127 31.823 0.019 0.000 0.671 399 V HN 0.465 nan 8.190 nan 0.000 0.455 400 Q N 0.895 120.667 119.800 -0.045 0.000 2.061 400 Q HA -0.292 4.047 4.340 -0.001 0.000 0.204 400 Q C 2.426 178.404 176.000 -0.036 0.000 0.984 400 Q CA 2.928 58.717 55.803 -0.024 0.000 0.846 400 Q CB -0.220 28.500 28.738 -0.029 0.000 0.902 400 Q HN 0.673 nan 8.270 nan 0.000 0.421 401 K N 0.374 120.732 120.400 -0.070 0.000 1.985 401 K HA -0.055 4.264 4.320 -0.001 0.000 0.210 401 K C 2.103 178.644 176.600 -0.099 0.000 1.047 401 K CA 1.647 57.883 56.287 -0.084 0.000 0.932 401 K CB -1.591 30.848 32.500 -0.102 0.000 0.716 401 K HN 0.509 nan 8.250 nan 0.000 0.439 402 A N 0.921 123.677 122.820 -0.106 0.000 2.024 402 A HA 0.222 4.541 4.320 -0.001 0.000 0.220 402 A C 2.714 180.256 177.584 -0.070 0.000 1.164 402 A CA 2.187 54.153 52.037 -0.119 0.000 0.643 402 A CB -0.782 18.172 19.000 -0.077 0.000 0.806 402 A HN 0.913 nan 8.150 nan 0.000 0.451 403 A N -0.471 122.369 122.820 0.032 0.000 1.832 403 A HA -0.159 4.161 4.320 -0.001 0.000 0.214 403 A C 1.992 179.665 177.584 0.150 0.000 1.204 403 A CA 1.407 53.548 52.037 0.173 0.000 0.606 403 A CB -0.692 18.383 19.000 0.125 0.000 0.849 403 A HN 0.576 nan 8.150 nan 0.000 0.445 404 Q N -0.201 119.625 119.800 0.043 0.000 2.515 404 Q HA -0.024 4.315 4.340 -0.001 0.000 0.215 404 Q C 1.865 177.839 176.000 -0.043 0.000 0.983 404 Q CA 0.722 56.538 55.803 0.022 0.000 0.905 404 Q CB -0.429 28.302 28.738 -0.010 0.000 0.961 404 Q HN 0.677 nan 8.270 nan 0.000 0.503 405 A N -0.394 122.320 122.820 -0.177 0.000 2.209 405 A HA -0.068 4.252 4.320 -0.001 0.000 0.212 405 A C 1.115 178.447 177.584 -0.421 0.000 1.158 405 A CA 0.747 52.578 52.037 -0.342 0.000 0.742 405 A CB -0.162 18.533 19.000 -0.508 0.000 0.790 405 A HN 0.305 nan 8.150 nan 0.000 0.472 406 F N -1.100 118.850 119.950 -0.001 0.000 2.694 406 F HA 0.302 4.828 4.527 -0.001 0.000 0.292 406 F C 0.685 176.495 175.800 0.017 0.000 1.121 406 F CA -0.008 57.995 58.000 0.004 0.000 1.352 406 F CB 0.507 39.510 39.000 0.006 0.000 1.107 406 F HN 0.205 nan 8.300 nan 0.000 0.597 407 N N -0.563 118.248 118.700 0.185 0.000 2.839 407 N HA -0.014 4.725 4.740 -0.001 0.000 0.258 407 N C 0.455 176.026 175.510 0.102 0.000 1.150 407 N CA 0.578 53.716 53.050 0.146 0.000 0.957 407 N CB 1.287 39.892 38.487 0.196 0.000 1.560 407 N HN -0.022 nan 8.380 nan 0.000 0.588 408 S N 1.077 116.811 115.700 0.056 0.000 2.442 408 S HA -0.058 4.412 4.470 -0.001 0.000 0.236 408 S C 1.672 176.265 174.600 -0.012 0.000 1.007 408 S CA 1.318 59.526 58.200 0.014 0.000 0.965 408 S CB -0.270 62.930 63.200 0.001 0.000 0.773 408 S HN 0.581 nan 8.310 nan 0.000 0.504 409 G N 0.926 109.736 108.800 0.017 0.000 2.956 409 G HA2 0.276 4.235 3.960 -0.001 0.000 0.207 409 G HA3 0.276 4.235 3.960 -0.001 0.000 0.207 409 G C 0.267 174.914 174.900 -0.422 0.000 1.162 409 G CA -0.354 44.642 45.100 -0.173 0.000 0.796 409 G HN 0.493 nan 8.290 nan 0.000 0.527 410 L N 1.041 122.201 121.223 -0.104 0.000 2.360 410 L HA 0.317 4.656 4.340 -0.001 0.000 0.276 410 L C -0.234 176.571 176.870 -0.108 0.000 1.121 410 L CA -0.805 53.998 54.840 -0.060 0.000 0.845 410 L CB 1.435 43.542 42.059 0.079 0.000 1.143 410 L HN 0.018 nan 8.230 nan 0.000 0.452 411 L N 4.777 125.910 121.223 -0.150 0.000 2.272 411 L HA 0.423 4.762 4.340 -0.001 0.000 0.289 411 L C -0.585 176.265 176.870 -0.034 0.000 1.032 411 L CA 0.114 54.879 54.840 -0.124 0.000 0.810 411 L CB 1.005 42.922 42.059 -0.236 0.000 1.205 411 L HN 0.597 nan 8.230 nan 0.000 0.422 412 C N 4.097 123.408 119.300 0.018 0.000 2.411 412 C HA 0.867 5.327 4.460 -0.001 0.000 0.330 412 C C -0.387 174.663 174.990 0.101 0.000 1.224 412 C CA -0.810 58.245 59.018 0.062 0.000 1.770 412 C CB 1.460 29.223 27.740 0.039 0.000 2.297 412 C HN 0.639 nan 8.230 nan 0.000 0.507 413 V N 2.206 122.202 119.914 0.136 0.000 2.711 413 V HA 0.630 4.750 4.120 -0.001 0.000 0.304 413 V C -0.060 176.102 176.094 0.113 0.000 1.097 413 V CA -0.421 61.974 62.300 0.158 0.000 0.906 413 V CB 1.751 33.727 31.823 0.256 0.000 1.015 413 V HN 1.062 nan 8.190 nan 0.000 0.427 414 A N 3.614 126.482 122.820 0.080 0.000 2.302 414 A HA 0.612 4.931 4.320 -0.001 0.000 0.295 414 A C 0.303 177.989 177.584 0.169 0.000 1.235 414 A CA -0.157 51.892 52.037 0.020 0.000 0.876 414 A CB 0.023 18.829 19.000 -0.323 0.000 1.133 414 A HN 0.919 nan 8.150 nan 0.000 0.533 415 C N 1.546 120.925 119.300 0.133 0.000 1.709 415 C HA 0.897 5.356 4.460 -0.001 0.000 0.229 415 C C 1.841 176.914 174.990 0.138 0.000 3.002 415 C CA 0.501 59.606 59.018 0.145 0.000 1.897 415 C CB -0.678 27.155 27.740 0.156 0.000 2.506 415 C HN 1.705 nan 8.230 nan 0.000 0.288 416 G N 0.890 109.747 108.800 0.095 0.000 2.578 416 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.284 416 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.284 416 G C 1.043 175.975 174.900 0.053 0.000 1.283 416 G CA 1.304 46.442 45.100 0.063 0.000 0.944 416 G HN 1.596 nan 8.290 nan 0.000 0.558 417 S N -1.417 114.312 115.700 0.050 0.000 2.407 417 S HA -0.271 4.199 4.470 -0.001 0.000 0.235 417 S C 1.952 176.586 174.600 0.056 0.000 1.036 417 S CA 2.470 60.689 58.200 0.030 0.000 1.013 417 S CB -0.498 62.726 63.200 0.041 0.000 0.820 417 S HN 1.148 nan 8.310 nan 0.000 0.476 418 Y N 2.677 122.976 120.300 -0.002 0.000 2.049 418 Y HA -0.087 4.462 4.550 -0.001 0.000 0.277 418 Y C 2.815 178.713 175.900 -0.003 0.000 1.143 418 Y CA 2.024 60.128 58.100 0.006 0.000 1.115 418 Y CB -0.568 37.906 38.460 0.023 0.000 0.975 418 Y HN 0.173 nan 8.280 nan 0.000 0.487 419 R N 0.463 121.049 120.500 0.144 0.000 2.303 419 R HA -0.104 4.235 4.340 -0.001 0.000 0.225 419 R C 1.570 177.831 176.300 -0.064 0.000 1.114 419 R CA 1.025 57.149 56.100 0.041 0.000 1.007 419 R CB -0.095 30.264 30.300 0.099 0.000 0.861 419 R HN 0.360 nan 8.270 nan 0.000 0.471 420 R N -1.196 119.252 120.500 -0.086 0.000 2.334 420 R HA 0.127 4.466 4.340 -0.001 0.000 0.216 420 R C 0.759 176.982 176.300 -0.128 0.000 0.905 420 R CA 0.604 56.634 56.100 -0.116 0.000 1.064 420 R CB 0.853 31.077 30.300 -0.128 0.000 1.046 420 R HN 0.390 nan 8.270 nan 0.000 0.508 421 G N 2.094 110.794 108.800 -0.168 0.000 2.143 421 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 421 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 421 G C 0.057 174.882 174.900 -0.125 0.000 0.991 421 G CA 0.016 45.012 45.100 -0.173 0.000 0.689 421 G HN 0.073 nan 8.290 nan 0.000 0.522 422 K N -0.072 120.268 120.400 -0.099 0.000 2.276 422 K HA 0.555 4.874 4.320 -0.001 0.000 0.259 422 K C 1.667 178.243 176.600 -0.039 0.000 1.001 422 K CA 0.412 56.666 56.287 -0.055 0.000 0.927 422 K CB 0.681 33.163 32.500 -0.031 0.000 0.969 422 K HN 0.396 nan 8.250 nan 0.000 0.490 423 A N 1.744 124.556 122.820 -0.014 0.000 1.843 423 A HA -0.053 4.266 4.320 -0.001 0.000 0.213 423 A C 0.814 178.416 177.584 0.029 0.000 1.202 423 A CA 1.584 53.623 52.037 0.003 0.000 0.607 423 A CB -0.512 18.493 19.000 0.008 0.000 0.847 423 A HN 0.768 nan 8.150 nan 0.000 0.445 424 T N -2.892 111.683 114.554 0.035 0.000 2.907 424 T HA 0.547 4.896 4.350 -0.001 0.000 0.284 424 T C -0.586 174.152 174.700 0.063 0.000 1.004 424 T CA -0.815 61.317 62.100 0.054 0.000 1.063 424 T CB 1.193 70.092 68.868 0.051 0.000 0.992 424 T HN 0.303 nan 8.240 nan 0.000 0.483 425 C N 2.212 121.562 119.300 0.084 0.000 2.431 425 C HA 0.714 5.173 4.460 -0.001 0.000 0.321 425 C C 1.863 176.908 174.990 0.092 0.000 1.202 425 C CA -0.635 58.439 59.018 0.093 0.000 1.398 425 C CB 0.940 28.760 27.740 0.132 0.000 2.047 425 C HN 1.178 nan 8.230 nan 0.000 0.465 426 G N 1.502 110.350 108.800 0.081 0.000 2.422 426 G HA2 0.104 4.063 3.960 -0.001 0.000 0.218 426 G HA3 0.104 4.063 3.960 -0.001 0.000 0.218 426 G C 0.155 175.111 174.900 0.094 0.000 1.140 426 G CA 1.370 46.523 45.100 0.088 0.000 0.775 426 G HN 0.878 nan 8.290 nan 0.000 0.545 427 D N -2.037 118.411 120.400 0.080 0.000 2.643 427 D HA 0.400 5.039 4.640 -0.001 0.000 0.283 427 D C -1.251 175.090 176.300 0.067 0.000 1.242 427 D CA -0.849 53.193 54.000 0.070 0.000 0.863 427 D CB 1.342 42.166 40.800 0.041 0.000 1.382 427 D HN -0.078 nan 8.370 nan 0.000 0.444 428 V N 0.647 120.592 119.914 0.051 0.000 2.384 428 V HA 0.359 4.479 4.120 -0.001 0.000 0.287 428 V C -0.833 175.272 176.094 0.019 0.000 1.020 428 V CA -0.734 61.581 62.300 0.026 0.000 0.850 428 V CB 1.434 33.264 31.823 0.010 0.000 0.987 428 V HN 0.470 nan 8.190 nan 0.000 0.436 429 D N 4.399 124.807 120.400 0.014 0.000 2.443 429 D HA 0.309 4.948 4.640 -0.001 0.000 0.221 429 D C -0.426 175.865 176.300 -0.015 0.000 1.097 429 D CA -0.065 53.935 54.000 -0.001 0.000 0.865 429 D CB 2.160 42.977 40.800 0.028 0.000 1.034 429 D HN 0.242 nan 8.370 nan 0.000 0.511 430 V N 3.400 123.305 119.914 -0.014 0.000 2.407 430 V HA 0.269 4.388 4.120 -0.001 0.000 0.278 430 V C 0.381 176.475 176.094 0.000 0.000 1.037 430 V CA -0.704 61.599 62.300 0.005 0.000 0.900 430 V CB 1.898 33.741 31.823 0.033 0.000 0.983 430 V HN 0.390 nan 8.190 nan 0.000 0.459 431 L N 6.761 128.012 121.223 0.046 0.000 2.313 431 L HA 0.650 4.989 4.340 -0.001 0.000 0.283 431 L C -0.828 176.131 176.870 0.147 0.000 1.013 431 L CA -0.335 54.557 54.840 0.086 0.000 0.816 431 L CB 1.189 43.354 42.059 0.178 0.000 1.236 431 L HN 0.556 nan 8.230 nan 0.000 0.419 432 I N 3.897 124.549 120.570 0.137 0.000 2.603 432 I HA 0.614 4.783 4.170 -0.001 0.000 0.300 432 I C -0.061 176.133 176.117 0.128 0.000 1.017 432 I CA -0.301 61.075 61.300 0.127 0.000 1.098 432 I CB 2.278 40.359 38.000 0.136 0.000 1.279 432 I HN 0.583 nan 8.210 nan 0.000 0.437 433 T N 2.178 116.768 114.554 0.059 0.000 2.658 433 T HA 0.352 4.702 4.350 -0.001 0.000 0.306 433 T C -2.101 172.612 174.700 0.022 0.000 1.544 433 T CA -0.450 61.670 62.100 0.033 0.000 0.991 433 T CB 1.387 70.207 68.868 -0.080 0.000 1.774 433 T HN 0.697 nan 8.240 nan 0.000 0.479 434 H N 0.371 119.384 119.070 -0.095 0.000 3.087 434 H HA 0.365 4.921 4.556 -0.001 0.000 0.348 434 H C -2.565 172.605 175.328 -0.264 0.000 1.092 434 H CA -1.345 54.623 56.048 -0.135 0.000 1.285 434 H CB 2.463 32.220 29.762 -0.008 0.000 1.875 434 H HN 0.302 nan 8.280 nan 0.000 0.512 435 P HA -0.170 nan 4.420 nan 0.000 0.216 435 P C 0.927 178.109 177.300 -0.195 0.000 1.153 435 P CA 1.870 64.516 63.100 -0.757 0.000 0.858 435 P CB 0.230 31.552 31.700 -0.630 0.000 0.789 436 D N -1.026 119.475 120.400 0.169 0.000 2.403 436 D HA -0.051 4.588 4.640 -0.001 0.000 0.227 436 D C 1.272 177.595 176.300 0.038 0.000 0.995 436 D CA 1.027 55.046 54.000 0.032 0.000 0.928 436 D CB -1.557 39.186 40.800 -0.095 0.000 0.887 436 D HN 0.218 nan 8.370 nan 0.000 0.529 437 G N -0.446 108.409 108.800 0.092 0.000 2.321 437 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.287 437 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.287 437 G C 0.933 175.951 174.900 0.196 0.000 1.018 437 G CA 1.297 46.472 45.100 0.126 0.000 0.855 437 G HN 0.921 nan 8.290 nan 0.000 0.507 438 R N -2.957 117.677 120.500 0.223 0.000 2.624 438 R HA 0.712 5.051 4.340 -0.001 0.000 0.176 438 R C 2.341 178.659 176.300 0.029 0.000 0.956 438 R CA 1.741 57.944 56.100 0.171 0.000 1.723 438 R CB -0.849 29.476 30.300 0.042 0.000 1.693 438 R HN 1.602 nan 8.270 nan 0.000 0.520 439 S N 1.694 117.344 115.700 -0.084 0.000 2.555 439 S HA -0.069 4.400 4.470 -0.001 0.000 0.230 439 S C 1.839 176.429 174.600 -0.016 0.000 0.978 439 S CA 1.297 59.387 58.200 -0.184 0.000 0.934 439 S CB -0.720 62.137 63.200 -0.571 0.000 0.766 439 S HN 0.857 nan 8.310 nan 0.000 0.533 440 H N 0.776 119.839 119.070 -0.012 0.000 2.436 440 H HA 0.106 4.661 4.556 -0.001 0.000 0.294 440 H C 0.360 175.711 175.328 0.039 0.000 1.048 440 H CA 0.217 56.300 56.048 0.059 0.000 1.353 440 H CB -0.466 29.352 29.762 0.094 0.000 1.414 440 H HN 0.364 nan 8.280 nan 0.000 0.536 441 R N 0.913 120.985 120.500 -0.713 0.000 2.538 441 R HA 0.167 4.506 4.340 -0.001 0.000 0.282 441 R C 1.148 177.330 176.300 -0.197 0.000 1.009 441 R CA 0.902 56.716 56.100 -0.478 0.000 1.063 441 R CB 0.260 30.305 30.300 -0.425 0.000 0.945 441 R HN 0.644 nan 8.270 nan 0.000 0.414 442 G N 3.035 111.769 108.800 -0.110 0.000 2.579 442 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.222 442 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.222 442 G C 0.893 175.731 174.900 -0.104 0.000 1.201 442 G CA 0.384 45.433 45.100 -0.084 0.000 0.710 442 G HN 0.661 nan 8.290 nan 0.000 0.516 443 I N -0.407 120.091 120.570 -0.119 0.000 2.399 443 I HA 0.037 4.206 4.170 -0.001 0.000 0.254 443 I C 2.153 178.199 176.117 -0.117 0.000 1.146 443 I CA 2.142 63.320 61.300 -0.203 0.000 1.412 443 I CB -0.781 37.180 38.000 -0.064 0.000 1.076 443 I HN 0.359 nan 8.210 nan 0.000 0.432 444 F N 1.554 121.431 119.950 -0.121 0.000 2.043 444 F HA -0.265 4.261 4.527 -0.001 0.000 0.297 444 F C 2.763 178.496 175.800 -0.111 0.000 1.121 444 F CA 2.079 60.033 58.000 -0.075 0.000 1.199 444 F CB -1.036 37.947 39.000 -0.028 0.000 0.968 444 F HN 0.232 nan 8.300 nan 0.000 0.478 445 S N -0.124 115.423 115.700 -0.255 0.000 2.348 445 S HA -0.203 4.266 4.470 -0.001 0.000 0.221 445 S C 2.517 176.917 174.600 -0.333 0.000 1.033 445 S CA 2.011 60.000 58.200 -0.351 0.000 1.010 445 S CB -0.620 62.492 63.200 -0.148 0.000 0.891 445 S HN 0.543 nan 8.310 nan 0.000 0.442 446 R N 0.994 121.291 120.500 -0.340 0.000 2.103 446 R HA -0.048 4.292 4.340 -0.001 0.000 0.242 446 R C 2.273 178.393 176.300 -0.299 0.000 1.142 446 R CA 1.911 57.761 56.100 -0.418 0.000 0.960 446 R CB -1.848 27.945 30.300 -0.845 0.000 0.858 446 R HN 0.541 nan 8.270 nan 0.000 0.439 447 L N 0.477 121.526 121.223 -0.290 0.000 1.994 447 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 447 L C 2.481 179.291 176.870 -0.099 0.000 1.071 447 L CA 1.848 56.678 54.840 -0.018 0.000 0.745 447 L CB -0.492 41.563 42.059 -0.007 0.000 0.892 447 L HN 0.421 nan 8.230 nan 0.000 0.431 448 L N -0.431 120.612 121.223 -0.300 0.000 2.042 448 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 448 L C 2.447 179.185 176.870 -0.220 0.000 1.076 448 L CA 1.607 56.228 54.840 -0.366 0.000 0.749 448 L CB -0.897 40.789 42.059 -0.621 0.000 0.893 448 L HN 0.424 nan 8.230 nan 0.000 0.432 449 D N -0.518 119.777 120.400 -0.176 0.000 2.123 449 D HA -0.201 4.439 4.640 -0.001 0.000 0.196 449 D C 2.307 178.588 176.300 -0.031 0.000 0.992 449 D CA 1.625 55.568 54.000 -0.096 0.000 0.833 449 D CB 0.228 40.981 40.800 -0.078 0.000 0.954 449 D HN 0.176 nan 8.370 nan 0.000 0.455 450 S N -0.570 115.142 115.700 0.020 0.000 2.343 450 S HA -0.099 4.370 4.470 -0.001 0.000 0.219 450 S C 2.372 176.992 174.600 0.033 0.000 1.033 450 S CA 0.985 59.224 58.200 0.064 0.000 1.014 450 S CB -0.409 62.888 63.200 0.161 0.000 0.915 450 S HN 0.299 nan 8.310 nan 0.000 0.435 451 L N 0.905 122.145 121.223 0.029 0.000 2.046 451 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 451 L C 2.928 179.843 176.870 0.074 0.000 1.077 451 L CA 1.621 56.509 54.840 0.080 0.000 0.747 451 L CB -0.476 41.652 42.059 0.115 0.000 0.896 451 L HN 0.323 nan 8.230 nan 0.000 0.432 452 R N -0.029 120.467 120.500 -0.007 0.000 2.189 452 R HA -0.156 4.184 4.340 -0.001 0.000 0.218 452 R C 2.320 178.620 176.300 -0.001 0.000 1.074 452 R CA 1.403 57.491 56.100 -0.020 0.000 0.991 452 R CB 0.001 30.259 30.300 -0.070 0.000 0.883 452 R HN 0.460 nan 8.270 nan 0.000 0.457 453 Q N 1.043 120.845 119.800 0.004 0.000 2.354 453 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 453 Q C 1.250 177.262 176.000 0.020 0.000 0.933 453 Q CA 1.147 56.954 55.803 0.008 0.000 0.901 453 Q CB -0.219 28.522 28.738 0.004 0.000 1.007 453 Q HN 0.816 nan 8.270 nan 0.000 0.495 454 E N -1.504 118.718 120.200 0.036 0.000 2.437 454 E HA 0.384 4.734 4.350 -0.001 0.000 0.189 454 E C 1.120 177.762 176.600 0.070 0.000 1.054 454 E CA 0.103 56.528 56.400 0.042 0.000 0.874 454 E CB 0.088 29.808 29.700 0.032 0.000 1.011 454 E HN 0.559 nan 8.360 nan 0.000 0.474 455 G N 1.307 110.149 108.800 0.070 0.000 2.162 455 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 455 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 455 G C 0.329 175.301 174.900 0.121 0.000 0.976 455 G CA 0.395 45.538 45.100 0.072 0.000 0.655 455 G HN 0.434 nan 8.290 nan 0.000 0.533 456 F N 0.694 120.641 119.950 -0.005 0.000 2.187 456 F HA 0.406 4.933 4.527 -0.001 0.000 0.295 456 F C 1.435 177.240 175.800 0.009 0.000 1.091 456 F CA 0.431 58.433 58.000 0.003 0.000 1.308 456 F CB -0.002 38.997 39.000 -0.003 0.000 1.030 456 F HN 0.130 nan 8.300 nan 0.000 0.487 457 L N 1.275 122.426 121.223 -0.119 0.000 2.331 457 L HA 0.170 4.510 4.340 -0.001 0.000 0.278 457 L C 1.539 178.326 176.870 -0.139 0.000 1.106 457 L CA 0.280 55.005 54.840 -0.193 0.000 0.824 457 L CB 1.203 43.226 42.059 -0.061 0.000 1.142 457 L HN 0.207 nan 8.230 nan 0.000 0.443 458 T N -1.975 112.474 114.554 -0.174 0.000 3.045 458 T HA 0.168 4.517 4.350 -0.001 0.000 0.239 458 T C 0.249 174.890 174.700 -0.097 0.000 1.008 458 T CA 0.093 62.106 62.100 -0.145 0.000 1.143 458 T CB 0.266 68.971 68.868 -0.271 0.000 0.894 458 T HN 0.553 nan 8.240 nan 0.000 0.451 459 D N 0.313 120.657 120.400 -0.094 0.000 2.570 459 D HA 0.633 5.272 4.640 -0.001 0.000 0.244 459 D C -1.952 174.320 176.300 -0.047 0.000 1.178 459 D CA -0.642 53.309 54.000 -0.082 0.000 0.881 459 D CB 1.650 42.361 40.800 -0.149 0.000 1.453 459 D HN 0.119 nan 8.370 nan 0.000 0.447 460 D N 0.258 120.631 120.400 -0.045 0.000 2.481 460 D HA 0.338 4.978 4.640 -0.001 0.000 0.246 460 D C 0.410 176.629 176.300 -0.136 0.000 1.109 460 D CA -0.438 53.547 54.000 -0.024 0.000 0.845 460 D CB 1.781 42.646 40.800 0.108 0.000 1.160 460 D HN 0.193 nan 8.370 nan 0.000 0.534 461 L N 0.996 122.037 121.223 -0.303 0.000 2.168 461 L HA 0.188 4.527 4.340 -0.001 0.000 0.203 461 L C 0.317 177.098 176.870 -0.149 0.000 1.078 461 L CA 0.588 55.217 54.840 -0.352 0.000 0.780 461 L CB 0.258 41.810 42.059 -0.844 0.000 0.939 461 L HN 0.207 nan 8.230 nan 0.000 0.451 462 V N -0.559 119.255 119.914 -0.167 0.000 2.558 462 V HA 0.132 4.251 4.120 -0.001 0.000 0.261 462 V C 0.899 177.031 176.094 0.064 0.000 0.958 462 V CA -0.183 62.108 62.300 -0.015 0.000 0.852 462 V CB 1.101 32.938 31.823 0.023 0.000 1.067 462 V HN 0.113 nan 8.190 nan 0.000 0.468 463 S N 1.831 117.617 115.700 0.144 0.000 2.409 463 S HA -0.233 4.237 4.470 -0.001 0.000 0.237 463 S C 0.737 175.549 174.600 0.354 0.000 1.060 463 S CA 2.009 60.375 58.200 0.276 0.000 1.052 463 S CB -0.051 63.238 63.200 0.149 0.000 0.871 463 S HN 0.859 nan 8.310 nan 0.000 0.465 464 Q N -0.772 119.196 119.800 0.280 0.000 2.594 464 Q HA 0.400 4.740 4.340 -0.001 0.000 0.278 464 Q C -2.140 173.988 176.000 0.215 0.000 0.961 464 Q CA -0.553 55.455 55.803 0.342 0.000 0.844 464 Q CB 1.411 30.345 28.738 0.326 0.000 1.475 464 Q HN 0.195 nan 8.270 nan 0.000 0.389 465 E N 2.168 122.474 120.200 0.177 0.000 2.287 465 E HA 0.187 4.536 4.350 -0.001 0.000 0.274 465 E C -1.106 175.520 176.600 0.044 0.000 0.896 465 E CA -0.366 56.094 56.400 0.100 0.000 0.788 465 E CB 1.348 31.107 29.700 0.098 0.000 1.244 465 E HN 0.526 nan 8.360 nan 0.000 0.408 466 E N 3.235 123.463 120.200 0.048 0.000 2.325 466 E HA 0.069 4.418 4.350 -0.001 0.000 0.295 466 E C -0.560 176.066 176.600 0.044 0.000 1.461 466 E CA -0.284 56.132 56.400 0.027 0.000 1.698 466 E CB -0.261 29.459 29.700 0.033 0.000 1.496 466 E HN 0.352 nan 8.360 nan 0.000 0.474 467 N N 0.870 119.608 118.700 0.063 0.000 2.431 467 N HA 0.102 4.842 4.740 -0.001 0.000 0.265 467 N C 0.991 176.612 175.510 0.184 0.000 1.184 467 N CA 1.010 54.130 53.050 0.117 0.000 0.943 467 N CB 0.507 39.067 38.487 0.121 0.000 1.080 467 N HN 0.358 nan 8.380 nan 0.000 0.477 468 G N 3.264 112.134 108.800 0.117 0.000 2.651 468 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.315 468 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.315 468 G C 0.413 175.319 174.900 0.010 0.000 1.258 468 G CA 0.708 45.779 45.100 -0.047 0.000 1.002 468 G HN 0.694 nan 8.290 nan 0.000 0.551 469 Q N 0.520 120.343 119.800 0.039 0.000 2.220 469 Q HA 0.288 4.627 4.340 -0.001 0.000 0.205 469 Q C 0.864 176.933 176.000 0.115 0.000 0.865 469 Q CA 0.119 55.961 55.803 0.064 0.000 0.960 469 Q CB 0.054 28.825 28.738 0.056 0.000 1.097 469 Q HN 0.659 nan 8.270 nan 0.000 0.493 470 Q N 0.239 120.127 119.800 0.146 0.000 2.204 470 Q HA 0.376 4.715 4.340 -0.001 0.000 0.254 470 Q C -1.057 174.907 176.000 -0.059 0.000 0.981 470 Q CA -0.419 55.434 55.803 0.084 0.000 0.897 470 Q CB 1.819 30.638 28.738 0.135 0.000 1.273 470 Q HN 0.133 nan 8.270 nan 0.000 0.464 471 Q N 0.378 120.037 119.800 -0.235 0.000 2.290 471 Q HA 0.506 4.845 4.340 -0.001 0.000 0.269 471 Q C -1.068 174.588 176.000 -0.573 0.000 1.016 471 Q CA -0.522 54.916 55.803 -0.608 0.000 0.754 471 Q CB 1.742 29.696 28.738 -1.306 0.000 1.247 471 Q HN 0.483 nan 8.270 nan 0.000 0.451 472 K N 1.657 121.917 120.400 -0.235 0.000 2.259 472 K HA 0.608 4.928 4.320 -0.001 0.000 0.252 472 K C -1.973 174.785 176.600 0.264 0.000 0.936 472 K CA -0.638 55.655 56.287 0.009 0.000 0.810 472 K CB 1.710 34.242 32.500 0.054 0.000 1.143 472 K HN 0.602 nan 8.250 nan 0.000 0.427 473 Y N 1.295 121.716 120.300 0.202 0.000 2.425 473 Y HA 0.687 5.236 4.550 -0.001 0.000 0.344 473 Y C -1.236 174.716 175.900 0.087 0.000 0.969 473 Y CA -1.640 56.586 58.100 0.210 0.000 1.052 473 Y CB 1.582 40.193 38.460 0.253 0.000 1.215 473 Y HN 0.468 nan 8.280 nan 0.000 0.451 474 L N 7.127 127.863 121.223 -0.812 0.000 2.377 474 L HA 0.795 5.134 4.340 -0.001 0.000 0.270 474 L C 0.005 176.249 176.870 -1.044 0.000 0.991 474 L CA -0.484 53.924 54.840 -0.720 0.000 0.851 474 L CB 1.295 43.179 42.059 -0.293 0.000 1.218 474 L HN 0.902 nan 8.230 nan 0.000 0.420 475 G N 2.004 110.212 108.800 -0.987 0.000 2.827 475 G HA2 0.733 4.692 3.960 -0.001 0.000 0.296 475 G HA3 0.733 4.692 3.960 -0.001 0.000 0.296 475 G C -1.571 173.168 174.900 -0.269 0.000 1.362 475 G CA -0.482 44.278 45.100 -0.567 0.000 0.809 475 G HN 0.112 nan 8.290 nan 0.000 0.522 476 V N -0.408 119.426 119.914 -0.133 0.000 2.715 476 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 476 V C 0.424 176.423 176.094 -0.158 0.000 1.054 476 V CA -0.412 61.851 62.300 -0.061 0.000 0.928 476 V CB 0.854 32.705 31.823 0.048 0.000 1.007 476 V HN 1.365 nan 8.190 nan 0.000 0.437 477 C N 2.933 122.098 119.300 -0.226 0.000 3.321 477 C HA 1.000 5.460 4.460 -0.001 0.000 0.363 477 C C -0.664 174.123 174.990 -0.339 0.000 1.705 477 C CA -0.963 57.740 59.018 -0.525 0.000 1.298 477 C CB 2.024 29.137 27.740 -1.044 0.000 2.086 477 C HN 1.077 nan 8.230 nan 0.000 0.438 478 R N 0.423 120.678 120.500 -0.409 0.000 3.262 478 R HA 0.414 4.753 4.340 -0.001 0.000 0.270 478 R C -1.753 174.639 176.300 0.154 0.000 1.147 478 R CA -0.498 55.588 56.100 -0.024 0.000 1.189 478 R CB 0.480 30.843 30.300 0.106 0.000 1.271 478 R HN 0.925 nan 8.270 nan 0.000 0.447 479 L N 5.260 126.657 121.223 0.289 0.000 2.506 479 L HA 0.205 4.544 4.340 -0.001 0.000 0.281 479 L C -1.692 175.285 176.870 0.178 0.000 1.228 479 L CA -1.338 53.689 54.840 0.311 0.000 0.850 479 L CB 0.100 42.276 42.059 0.193 0.000 1.110 479 L HN 0.466 nan 8.230 nan 0.000 0.496 480 P HA 0.223 nan 4.420 nan 0.000 0.271 480 P C 0.018 177.351 177.300 0.056 0.000 1.238 480 P CA 0.299 63.453 63.100 0.089 0.000 0.794 480 P CB 0.554 32.294 31.700 0.066 0.000 0.959 481 G N -0.005 108.817 108.800 0.037 0.000 2.541 481 G HA2 0.049 4.009 3.960 -0.001 0.000 0.686 481 G HA3 0.049 4.009 3.960 -0.001 0.000 0.686 481 G C -2.990 171.917 174.900 0.011 0.000 1.286 481 G CA -0.739 44.374 45.100 0.021 0.000 0.894 481 G HN 0.579 nan 8.290 nan 0.000 0.575 482 P HA 0.512 nan 4.420 nan 0.000 0.281 482 P C 0.977 178.267 177.300 -0.017 0.000 1.281 482 P CA 0.887 63.981 63.100 -0.010 0.000 0.811 482 P CB 0.665 32.360 31.700 -0.009 0.000 1.154 483 G N 0.770 109.551 108.800 -0.032 0.000 2.450 483 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.302 483 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.302 483 G C 0.353 175.228 174.900 -0.042 0.000 0.957 483 G CA 0.109 45.184 45.100 -0.041 0.000 1.005 483 G HN 0.522 nan 8.290 nan 0.000 0.514 484 R N -0.721 119.748 120.500 -0.052 0.000 2.549 484 R HA 0.537 4.877 4.340 -0.001 0.000 0.267 484 R C 0.627 176.872 176.300 -0.091 0.000 1.045 484 R CA -0.735 55.341 56.100 -0.039 0.000 1.115 484 R CB 0.668 30.966 30.300 -0.003 0.000 1.121 484 R HN 0.224 nan 8.270 nan 0.000 0.543 485 R N 0.838 121.305 120.500 -0.054 0.000 2.532 485 R HA 0.249 4.588 4.340 -0.001 0.000 0.295 485 R C -0.328 175.955 176.300 -0.029 0.000 0.968 485 R CA -0.546 55.505 56.100 -0.082 0.000 0.916 485 R CB 1.070 31.356 30.300 -0.024 0.000 1.124 485 R HN 0.612 nan 8.270 nan 0.000 0.463 486 H N 3.199 122.144 119.070 -0.207 0.000 3.089 486 H HA 0.123 4.678 4.556 -0.001 0.000 0.262 486 H C 0.135 175.398 175.328 -0.107 0.000 1.160 486 H CA -0.301 55.589 56.048 -0.265 0.000 1.482 486 H CB 0.470 29.837 29.762 -0.658 0.000 1.511 486 H HN -0.063 nan 8.280 nan 0.000 0.483 487 R N 2.551 123.120 120.500 0.115 0.000 2.536 487 R HA 0.292 4.631 4.340 -0.001 0.000 0.279 487 R C 0.214 176.634 176.300 0.201 0.000 1.001 487 R CA -0.802 55.404 56.100 0.176 0.000 1.027 487 R CB 1.303 31.676 30.300 0.121 0.000 1.096 487 R HN 0.598 nan 8.270 nan 0.000 0.502 488 R N 1.690 122.322 120.500 0.220 0.000 2.308 488 R HA 0.289 4.628 4.340 -0.001 0.000 0.305 488 R C -0.736 175.571 176.300 0.012 0.000 1.053 488 R CA -0.487 55.647 56.100 0.056 0.000 0.957 488 R CB 0.542 30.779 30.300 -0.106 0.000 1.022 488 R HN 0.302 nan 8.270 nan 0.000 0.461 489 L N 2.877 124.081 121.223 -0.033 0.000 2.341 489 L HA 0.513 4.852 4.340 -0.001 0.000 0.267 489 L C -1.564 175.297 176.870 -0.015 0.000 1.009 489 L CA -0.343 54.510 54.840 0.023 0.000 0.819 489 L CB 2.315 44.435 42.059 0.103 0.000 1.323 489 L HN 0.629 nan 8.230 nan 0.000 0.425 490 D N 3.471 123.892 120.400 0.036 0.000 2.863 490 D HA 0.615 5.255 4.640 -0.001 0.000 0.245 490 D C -1.153 175.189 176.300 0.070 0.000 1.211 490 D CA 0.239 54.249 54.000 0.017 0.000 0.888 490 D CB 1.793 42.579 40.800 -0.023 0.000 1.483 490 D HN 0.389 nan 8.370 nan 0.000 0.533 491 I N 3.003 123.669 120.570 0.160 0.000 2.478 491 I HA 0.502 4.671 4.170 -0.001 0.000 0.287 491 I C -0.936 175.275 176.117 0.157 0.000 1.042 491 I CA -1.155 60.255 61.300 0.183 0.000 1.067 491 I CB 1.523 39.703 38.000 0.300 0.000 1.233 491 I HN 0.260 nan 8.210 nan 0.000 0.431 492 I N 4.586 125.162 120.570 0.009 0.000 2.569 492 I HA 0.643 4.812 4.170 -0.001 0.000 0.290 492 I C -0.994 175.127 176.117 0.008 0.000 1.088 492 I CA -0.716 60.544 61.300 -0.066 0.000 1.047 492 I CB 1.846 39.661 38.000 -0.308 0.000 1.237 492 I HN 0.143 nan 8.210 nan 0.000 0.421 493 V N 6.172 126.083 119.914 -0.006 0.000 2.472 493 V HA 0.841 4.960 4.120 -0.001 0.000 0.290 493 V C 0.001 176.163 176.094 0.114 0.000 1.037 493 V CA -0.447 61.908 62.300 0.091 0.000 0.908 493 V CB 1.625 33.519 31.823 0.117 0.000 0.985 493 V HN 0.828 nan 8.190 nan 0.000 0.454 494 V N 2.822 122.837 119.914 0.168 0.000 2.971 494 V HA 0.704 4.824 4.120 -0.001 0.000 0.309 494 V C -3.051 173.022 176.094 -0.036 0.000 1.130 494 V CA -2.777 59.610 62.300 0.146 0.000 0.964 494 V CB 2.177 34.119 31.823 0.199 0.000 1.029 494 V HN 0.644 nan 8.190 nan 0.000 0.427 495 P HA 0.185 nan 4.420 nan 0.000 0.271 495 P C -0.155 177.065 177.300 -0.135 0.000 1.216 495 P CA 0.110 62.901 63.100 -0.515 0.000 0.776 495 P CB 0.233 31.862 31.700 -0.117 0.000 0.881 496 Y N 2.012 122.173 120.300 -0.232 0.000 2.556 496 Y HA -0.190 4.359 4.550 -0.001 0.000 0.290 496 Y C 1.767 177.706 175.900 0.064 0.000 1.149 496 Y CA 1.590 59.669 58.100 -0.035 0.000 1.329 496 Y CB -0.513 37.920 38.460 -0.046 0.000 0.975 496 Y HN 0.249 nan 8.280 nan 0.000 0.561 497 S N -0.404 115.309 115.700 0.022 0.000 2.453 497 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 497 S C 1.340 175.928 174.600 -0.019 0.000 1.005 497 S CA 1.397 59.598 58.200 0.001 0.000 0.949 497 S CB -0.083 63.139 63.200 0.037 0.000 0.774 497 S HN 0.602 nan 8.310 nan 0.000 0.510 498 E N -0.614 119.592 120.200 0.010 0.000 2.562 498 E HA 0.217 4.566 4.350 -0.001 0.000 0.214 498 E C 0.837 177.469 176.600 0.053 0.000 0.979 498 E CA -0.304 56.116 56.400 0.033 0.000 1.002 498 E CB 0.051 29.802 29.700 0.085 0.000 1.048 498 E HN 0.350 nan 8.360 nan 0.000 0.488 499 F N 2.590 122.460 119.950 -0.133 0.000 2.147 499 F HA -0.296 4.230 4.527 -0.001 0.000 0.301 499 F C 2.002 177.763 175.800 -0.064 0.000 1.084 499 F CA 1.589 59.533 58.000 -0.094 0.000 1.268 499 F CB -0.349 38.534 39.000 -0.195 0.000 1.009 499 F HN 0.031 nan 8.300 nan 0.000 0.486 500 A N -0.314 122.385 122.820 -0.203 0.000 1.829 500 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 500 A C 2.450 179.929 177.584 -0.175 0.000 1.207 500 A CA 2.043 53.944 52.037 -0.225 0.000 0.622 500 A CB -1.626 17.305 19.000 -0.114 0.000 0.846 500 A HN 0.514 nan 8.150 nan 0.000 0.447 501 C N -0.746 118.492 119.300 -0.104 0.000 2.419 501 C HA 0.121 4.580 4.460 -0.001 0.000 0.281 501 C C 3.263 178.206 174.990 -0.078 0.000 1.336 501 C CA 0.479 59.446 59.018 -0.086 0.000 1.770 501 C CB -1.627 26.064 27.740 -0.082 0.000 1.929 501 C HN 0.684 nan 8.230 nan 0.000 0.509 502 A N 0.631 123.418 122.820 -0.054 0.000 1.845 502 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 502 A C 2.048 179.704 177.584 0.120 0.000 1.195 502 A CA 1.809 53.880 52.037 0.056 0.000 0.616 502 A CB -0.812 18.300 19.000 0.187 0.000 0.832 502 A HN 0.455 nan 8.150 nan 0.000 0.443 503 L N -0.545 120.639 121.223 -0.065 0.000 1.990 503 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 503 L C 2.314 179.173 176.870 -0.017 0.000 1.072 503 L CA 2.387 57.170 54.840 -0.094 0.000 0.755 503 L CB -0.748 41.031 42.059 -0.466 0.000 0.889 503 L HN 0.398 nan 8.230 nan 0.000 0.432 504 L N -1.430 119.760 121.223 -0.055 0.000 2.079 504 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 504 L C 2.335 179.209 176.870 0.007 0.000 1.081 504 L CA 2.039 56.870 54.840 -0.015 0.000 0.752 504 L CB -1.096 40.961 42.059 -0.004 0.000 0.896 504 L HN 0.501 nan 8.230 nan 0.000 0.433 505 Y N -0.437 119.766 120.300 -0.161 0.000 2.109 505 Y HA -0.237 4.312 4.550 -0.001 0.000 0.285 505 Y C 2.147 177.890 175.900 -0.262 0.000 1.131 505 Y CA 1.999 59.932 58.100 -0.277 0.000 1.121 505 Y CB -0.676 37.465 38.460 -0.532 0.000 0.987 505 Y HN 0.190 nan 8.280 nan 0.000 0.495 506 F N -0.206 119.732 119.950 -0.020 0.000 2.451 506 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 506 F C 2.359 178.097 175.800 -0.104 0.000 1.101 506 F CA 1.509 59.451 58.000 -0.096 0.000 1.436 506 F CB -1.076 37.953 39.000 0.049 0.000 1.074 506 F HN 0.005 nan 8.300 nan 0.000 0.553 507 T N -0.723 113.853 114.554 0.037 0.000 2.904 507 T HA 0.209 4.559 4.350 -0.001 0.000 0.267 507 T C 1.533 176.168 174.700 -0.109 0.000 1.059 507 T CA 0.985 63.071 62.100 -0.023 0.000 1.137 507 T CB -0.802 68.025 68.868 -0.068 0.000 0.879 507 T HN 0.515 nan 8.240 nan 0.000 0.467 508 G N 1.432 110.136 108.800 -0.158 0.000 2.598 508 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 508 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 508 G C 0.233 175.003 174.900 -0.217 0.000 1.302 508 G CA -0.183 44.825 45.100 -0.154 0.000 0.903 508 G HN 0.998 nan 8.290 nan 0.000 0.575 509 S N -0.067 115.557 115.700 -0.126 0.000 2.624 509 S HA 0.648 5.117 4.470 -0.001 0.000 0.263 509 S C 1.895 176.493 174.600 -0.003 0.000 1.287 509 S CA 0.682 58.841 58.200 -0.068 0.000 0.990 509 S CB 1.339 64.481 63.200 -0.096 0.000 0.950 509 S HN 2.337 nan 8.310 nan 0.000 0.561 510 A N 1.106 123.900 122.820 -0.043 0.000 1.940 510 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 510 A C 2.352 179.949 177.584 0.021 0.000 1.176 510 A CA 1.968 53.978 52.037 -0.044 0.000 0.631 510 A CB -1.679 17.297 19.000 -0.039 0.000 0.814 510 A HN 1.309 nan 8.150 nan 0.000 0.446 511 A N -1.260 121.593 122.820 0.055 0.000 1.897 511 A HA 0.047 4.367 4.320 -0.001 0.000 0.215 511 A C 2.030 179.676 177.584 0.104 0.000 1.181 511 A CA 1.431 53.528 52.037 0.099 0.000 0.620 511 A CB -0.672 18.419 19.000 0.152 0.000 0.821 511 A HN 0.720 nan 8.150 nan 0.000 0.443 512 F N 1.701 121.624 119.950 -0.044 0.000 2.102 512 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 512 F C 2.078 177.848 175.800 -0.051 0.000 1.105 512 F CA 2.107 60.081 58.000 -0.044 0.000 1.239 512 F CB -0.286 38.666 39.000 -0.080 0.000 0.991 512 F HN 0.204 nan 8.300 nan 0.000 0.474 513 N N 1.044 119.811 118.700 0.112 0.000 2.104 513 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 513 N C 2.069 177.523 175.510 -0.093 0.000 1.024 513 N CA 1.579 54.622 53.050 -0.012 0.000 0.853 513 N CB -0.921 37.571 38.487 0.009 0.000 1.008 513 N HN 0.458 nan 8.380 nan 0.000 0.424 514 A N 0.832 123.628 122.820 -0.041 0.000 1.908 514 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 514 A C 2.546 180.080 177.584 -0.083 0.000 1.181 514 A CA 1.880 53.902 52.037 -0.024 0.000 0.627 514 A CB -0.630 18.388 19.000 0.031 0.000 0.818 514 A HN 0.298 nan 8.150 nan 0.000 0.445 515 S N -0.963 114.654 115.700 -0.138 0.000 2.345 515 S HA -0.162 4.307 4.470 -0.001 0.000 0.220 515 S C 1.981 176.415 174.600 -0.277 0.000 1.031 515 S CA 1.737 59.828 58.200 -0.181 0.000 0.996 515 S CB -0.401 62.685 63.200 -0.190 0.000 0.882 515 S HN 0.547 nan 8.310 nan 0.000 0.445 516 M N 1.751 121.068 119.600 -0.472 0.000 2.195 516 M HA -0.105 4.375 4.480 -0.001 0.000 0.260 516 M C 1.958 178.091 176.300 -0.278 0.000 1.066 516 M CA 1.429 56.431 55.300 -0.497 0.000 1.089 516 M CB -0.219 31.984 32.600 -0.661 0.000 1.377 516 M HN 0.097 nan 8.290 nan 0.000 0.411 517 R N -0.913 119.471 120.500 -0.194 0.000 2.064 517 R HA -0.031 4.309 4.340 -0.001 0.000 0.228 517 R C 2.159 178.393 176.300 -0.109 0.000 1.144 517 R CA 1.460 57.487 56.100 -0.122 0.000 0.932 517 R CB -0.800 29.458 30.300 -0.070 0.000 0.833 517 R HN 0.493 nan 8.270 nan 0.000 0.429 518 A N 1.223 123.983 122.820 -0.099 0.000 2.042 518 A HA -0.215 4.105 4.320 -0.001 0.000 0.222 518 A C 2.095 179.625 177.584 -0.089 0.000 1.167 518 A CA 1.397 53.383 52.037 -0.085 0.000 0.649 518 A CB -0.592 18.362 19.000 -0.078 0.000 0.809 518 A HN 0.405 nan 8.150 nan 0.000 0.457 519 L N -1.368 119.788 121.223 -0.111 0.000 2.131 519 L HA 0.005 4.344 4.340 -0.001 0.000 0.206 519 L C 2.737 179.551 176.870 -0.093 0.000 1.087 519 L CA 1.200 55.979 54.840 -0.102 0.000 0.767 519 L CB -0.297 41.687 42.059 -0.125 0.000 0.917 519 L HN 0.366 nan 8.230 nan 0.000 0.441 520 A N -0.200 122.557 122.820 -0.106 0.000 1.969 520 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 520 A C 2.327 179.870 177.584 -0.069 0.000 1.169 520 A CA 1.716 53.699 52.037 -0.090 0.000 0.635 520 A CB -0.448 18.492 19.000 -0.100 0.000 0.810 520 A HN 0.441 nan 8.150 nan 0.000 0.445 521 K N 0.115 120.475 120.400 -0.068 0.000 2.283 521 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 521 K C 1.596 178.165 176.600 -0.052 0.000 1.048 521 K CA 1.672 57.924 56.287 -0.057 0.000 0.948 521 K CB -0.203 32.262 32.500 -0.058 0.000 0.742 521 K HN 0.596 nan 8.250 nan 0.000 0.458 522 T N -2.437 112.085 114.554 -0.054 0.000 3.129 522 T HA 0.143 4.493 4.350 -0.001 0.000 0.251 522 T C 0.974 175.650 174.700 -0.040 0.000 1.117 522 T CA 0.096 62.168 62.100 -0.046 0.000 1.034 522 T CB 0.158 68.998 68.868 -0.047 0.000 0.968 522 T HN 0.096 nan 8.240 nan 0.000 0.526 523 K N 0.868 121.243 120.400 -0.042 0.000 2.646 523 K HA 0.428 4.747 4.320 -0.001 0.000 0.206 523 K C 0.857 177.437 176.600 -0.034 0.000 1.069 523 K CA -0.160 56.106 56.287 -0.035 0.000 1.067 523 K CB 0.627 33.105 32.500 -0.037 0.000 0.807 523 K HN 0.345 nan 8.250 nan 0.000 0.482 524 G N 2.172 110.951 108.800 -0.035 0.000 2.295 524 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.287 524 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.287 524 G C -0.050 174.829 174.900 -0.034 0.000 1.055 524 G CA 0.772 45.853 45.100 -0.032 0.000 0.922 524 G HN 0.254 nan 8.290 nan 0.000 0.503 525 M N -1.035 118.541 119.600 -0.041 0.000 2.907 525 M HA 0.751 5.230 4.480 -0.001 0.000 0.282 525 M C 0.037 176.307 176.300 -0.049 0.000 1.259 525 M CA -0.318 54.955 55.300 -0.044 0.000 0.753 525 M CB 2.412 34.983 32.600 -0.049 0.000 1.744 525 M HN 0.782 nan 8.290 nan 0.000 0.434 526 S N 0.639 116.307 115.700 -0.054 0.000 2.556 526 S HA 0.746 5.215 4.470 -0.001 0.000 0.280 526 S C -1.916 172.646 174.600 -0.064 0.000 1.141 526 S CA -0.907 57.259 58.200 -0.056 0.000 0.883 526 S CB 1.795 64.968 63.200 -0.045 0.000 1.103 526 S HN 0.650 nan 8.310 nan 0.000 0.453 527 L N 2.174 123.353 121.223 -0.073 0.000 2.381 527 L HA 0.950 5.289 4.340 -0.001 0.000 0.268 527 L C -0.298 176.513 176.870 -0.099 0.000 0.997 527 L CA 0.303 55.092 54.840 -0.086 0.000 0.818 527 L CB 2.053 44.051 42.059 -0.101 0.000 1.310 527 L HN 1.273 nan 8.230 nan 0.000 0.416 528 S N 1.950 117.563 115.700 -0.145 0.000 2.794 528 S HA 0.453 4.923 4.470 -0.001 0.000 0.299 528 S C 0.321 174.635 174.600 -0.477 0.000 1.179 528 S CA -0.080 57.945 58.200 -0.293 0.000 0.838 528 S CB 1.058 64.136 63.200 -0.203 0.000 1.206 528 S HN 0.697 nan 8.310 nan 0.000 0.523 529 E N 0.449 120.074 120.200 -0.958 0.000 2.409 529 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 529 E C 0.766 177.045 176.600 -0.536 0.000 1.024 529 E CA 1.096 56.905 56.400 -0.984 0.000 0.861 529 E CB -0.500 28.365 29.700 -1.392 0.000 0.788 529 E HN 0.741 nan 8.360 nan 0.000 0.521 530 H N 1.377 120.300 119.070 -0.245 0.000 2.320 530 H HA 0.478 5.034 4.556 -0.001 0.000 0.309 530 H C 0.967 176.236 175.328 -0.098 0.000 1.057 530 H CA 1.273 57.245 56.048 -0.126 0.000 1.374 530 H CB 0.498 30.197 29.762 -0.105 0.000 1.421 530 H HN 0.316 nan 8.280 nan 0.000 0.532 531 A N 0.217 123.050 122.820 0.021 0.000 2.569 531 A HA 0.325 4.645 4.320 -0.001 0.000 0.292 531 A C -1.790 175.771 177.584 -0.038 0.000 1.032 531 A CA -0.767 51.260 52.037 -0.017 0.000 0.669 531 A CB 0.486 19.486 19.000 0.001 0.000 1.290 531 A HN 0.107 nan 8.150 nan 0.000 0.422 532 L N 1.512 122.707 121.223 -0.047 0.000 2.361 532 L HA 0.666 5.005 4.340 -0.001 0.000 0.278 532 L C 0.086 176.933 176.870 -0.040 0.000 1.113 532 L CA 0.886 55.694 54.840 -0.054 0.000 0.849 532 L CB 0.467 42.490 42.059 -0.061 0.000 1.155 532 L HN 0.672 nan 8.230 nan 0.000 0.452 533 S N 2.442 118.118 115.700 -0.040 0.000 2.715 533 S HA 0.593 5.063 4.470 -0.001 0.000 0.307 533 S C -0.190 174.390 174.600 -0.033 0.000 1.119 533 S CA -0.478 57.702 58.200 -0.032 0.000 0.937 533 S CB 1.733 64.915 63.200 -0.030 0.000 1.150 533 S HN 0.778 nan 8.310 nan 0.000 0.521 534 T N 0.493 115.031 114.554 -0.027 0.000 2.833 534 T HA 0.641 4.990 4.350 -0.001 0.000 0.292 534 T C 0.432 175.116 174.700 -0.027 0.000 1.031 534 T CA -0.161 61.923 62.100 -0.026 0.000 0.937 534 T CB 0.100 68.956 68.868 -0.021 0.000 1.256 534 T HN 0.821 nan 8.240 nan 0.000 0.551 535 A N 0.513 123.318 122.820 -0.025 0.000 2.583 535 A HA 0.337 4.657 4.320 -0.001 0.000 0.231 535 A C 0.399 177.969 177.584 -0.023 0.000 1.065 535 A CA 0.220 52.242 52.037 -0.025 0.000 0.760 535 A CB -0.605 18.381 19.000 -0.022 0.000 1.001 535 A HN 1.300 nan 8.150 nan 0.000 0.509 536 V N 1.197 121.097 119.914 -0.023 0.000 2.294 536 V HA 0.444 4.563 4.120 -0.001 0.000 0.272 536 V C 0.152 176.235 176.094 -0.020 0.000 1.027 536 V CA -0.927 61.360 62.300 -0.022 0.000 0.823 536 V CB 0.346 32.155 31.823 -0.023 0.000 1.030 536 V HN 0.696 nan 8.190 nan 0.000 0.457 537 V N 6.846 126.749 119.914 -0.018 0.000 2.725 537 V HA -0.053 4.067 4.120 -0.001 0.000 0.283 537 V C 1.082 177.167 176.094 -0.016 0.000 0.977 537 V CA 0.920 63.211 62.300 -0.016 0.000 1.184 537 V CB -1.381 30.433 31.823 -0.015 0.000 0.863 537 V HN 1.108 nan 8.190 nan 0.000 0.459 538 R N 3.232 123.723 120.500 -0.016 0.000 2.451 538 R HA 0.580 4.919 4.340 -0.001 0.000 0.307 538 R C -0.401 175.890 176.300 -0.014 0.000 0.965 538 R CA -0.859 55.232 56.100 -0.015 0.000 0.865 538 R CB 1.075 31.365 30.300 -0.017 0.000 1.174 538 R HN 0.655 nan 8.270 nan 0.000 0.455 539 N N 1.614 120.307 118.700 -0.013 0.000 2.463 539 N HA 0.284 5.024 4.740 -0.001 0.000 0.270 539 N C 0.068 175.571 175.510 -0.012 0.000 1.205 539 N CA -0.147 52.896 53.050 -0.012 0.000 0.974 539 N CB 1.002 39.483 38.487 -0.010 0.000 1.197 539 N HN 0.646 nan 8.380 nan 0.000 0.504 540 T N -0.870 113.677 114.554 -0.011 0.000 13.082 540 T HA -0.477 3.872 4.350 -0.001 0.000 0.408 540 T C 1.609 176.302 174.700 -0.013 0.000 1.453 540 T CA 3.330 65.423 62.100 -0.011 0.000 2.302 540 T CB -2.108 66.754 68.868 -0.010 0.000 2.735 540 T HN 0.947 nan 8.240 nan 0.000 0.568 541 H N 1.347 120.410 119.070 -0.012 0.000 2.390 541 H HA 0.302 4.857 4.556 -0.001 0.000 0.298 541 H C 1.963 177.282 175.328 -0.015 0.000 1.106 541 H CA 2.015 58.056 56.048 -0.013 0.000 1.297 541 H CB -0.864 28.891 29.762 -0.012 0.000 1.375 541 H HN 2.125 nan 8.280 nan 0.000 0.509 542 G N -1.676 107.115 108.800 -0.015 0.000 2.698 542 G HA2 0.473 4.432 3.960 -0.001 0.000 0.360 542 G HA3 0.473 4.432 3.960 -0.001 0.000 0.360 542 G C 0.066 174.957 174.900 -0.016 0.000 1.005 542 G CA 0.787 45.877 45.100 -0.016 0.000 1.293 542 G HN 1.701 nan 8.290 nan 0.000 0.590 543 A N 0.442 123.253 122.820 -0.014 0.000 3.421 543 A HA 1.097 5.416 4.320 -0.001 0.000 0.174 543 A C 0.735 178.311 177.584 -0.013 0.000 0.804 543 A CA 1.064 53.093 52.037 -0.013 0.000 1.121 543 A CB -0.413 18.580 19.000 -0.011 0.000 1.911 543 A HN 2.051 nan 8.150 nan 0.000 0.759 544 K N -1.569 118.824 120.400 -0.012 0.000 2.109 544 K HA 0.821 5.140 4.320 -0.001 0.000 0.243 544 K C 0.227 176.820 176.600 -0.012 0.000 1.006 544 K CA 0.406 56.685 56.287 -0.012 0.000 0.917 544 K CB 0.513 33.006 32.500 -0.011 0.000 1.081 544 K HN 2.329 nan 8.250 nan 0.000 0.468 545 V N -2.564 117.342 119.914 -0.012 0.000 5.687 545 V HA 0.431 4.550 4.120 -0.001 0.000 0.851 545 V C 0.635 176.722 176.094 -0.012 0.000 2.503 545 V CA 1.018 63.311 62.300 -0.012 0.000 4.074 545 V CB -0.836 30.980 31.823 -0.012 0.000 0.820 545 V HN 2.094 nan 8.190 nan 0.000 0.564 546 G N 0.119 108.911 108.800 -0.014 0.000 2.282 546 G HA2 0.519 4.478 3.960 -0.001 0.000 0.274 546 G HA3 0.519 4.478 3.960 -0.001 0.000 0.274 546 G C -3.364 171.525 174.900 -0.018 0.000 1.718 546 G CA 0.184 45.275 45.100 -0.015 0.000 0.927 546 G HN 0.346 nan 8.290 nan 0.000 0.733 547 P HA 0.450 nan 4.420 nan 0.000 0.272 547 P C 0.745 178.032 177.300 -0.022 0.000 1.254 547 P CA 0.316 63.402 63.100 -0.024 0.000 0.795 547 P CB 0.653 32.336 31.700 -0.028 0.000 1.022 548 G N -0.284 108.502 108.800 -0.024 0.000 2.400 548 G HA2 0.433 4.393 3.960 -0.001 0.000 0.333 548 G HA3 0.433 4.393 3.960 -0.001 0.000 0.333 548 G C -0.852 174.035 174.900 -0.022 0.000 1.143 548 G CA -0.698 44.388 45.100 -0.022 0.000 0.914 548 G HN 0.427 nan 8.290 nan 0.000 0.480 549 R N 1.204 121.693 120.500 -0.018 0.000 2.522 549 R HA 0.190 4.530 4.340 -0.001 0.000 0.284 549 R C -0.379 175.911 176.300 -0.017 0.000 1.032 549 R CA -0.272 55.818 56.100 -0.016 0.000 1.049 549 R CB 0.381 30.674 30.300 -0.012 0.000 0.956 549 R HN 0.193 nan 8.270 nan 0.000 0.422 550 V N 7.488 127.392 119.914 -0.016 0.000 2.389 550 V HA 0.117 4.237 4.120 -0.001 0.000 0.264 550 V C 0.488 176.575 176.094 -0.012 0.000 1.049 550 V CA -0.365 61.925 62.300 -0.016 0.000 0.932 550 V CB 0.844 32.657 31.823 -0.016 0.000 1.011 550 V HN 0.637 nan 8.190 nan 0.000 0.475 551 L N 8.560 129.775 121.223 -0.014 0.000 2.418 551 L HA 0.294 4.633 4.340 -0.001 0.000 0.274 551 L C -1.714 175.152 176.870 -0.007 0.000 1.135 551 L CA -1.524 53.310 54.840 -0.009 0.000 0.870 551 L CB 0.517 42.569 42.059 -0.011 0.000 1.154 551 L HN 0.424 nan 8.230 nan 0.000 0.462 552 P HA 0.021 nan 4.420 nan 0.000 0.263 552 P C -0.445 176.857 177.300 0.003 0.000 1.195 552 P CA 0.000 63.102 63.100 0.003 0.000 0.762 552 P CB 0.556 32.264 31.700 0.012 0.000 0.799 553 T N 0.544 115.095 114.554 -0.005 0.000 3.008 553 T HA 0.405 4.755 4.350 -0.001 0.000 0.328 553 T C -2.374 172.317 174.700 -0.016 0.000 1.020 553 T CA -1.883 60.215 62.100 -0.004 0.000 1.043 553 T CB 1.461 70.320 68.868 -0.014 0.000 1.010 553 T HN 0.033 nan 8.240 nan 0.000 0.466 554 P HA 0.038 nan 4.420 nan 0.000 0.213 554 P C 0.855 178.156 177.300 0.001 0.000 1.170 554 P CA 1.059 64.160 63.100 0.002 0.000 0.889 554 P CB 0.139 31.871 31.700 0.053 0.000 0.782 555 T N -4.351 110.229 114.554 0.044 0.000 2.926 555 T HA 0.322 4.671 4.350 -0.001 0.000 0.289 555 T C 0.907 175.656 174.700 0.081 0.000 1.054 555 T CA -0.782 61.355 62.100 0.063 0.000 1.015 555 T CB 1.664 70.600 68.868 0.113 0.000 1.167 555 T HN -0.059 nan 8.240 nan 0.000 0.526 556 E N 0.293 120.553 120.200 0.099 0.000 2.171 556 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 556 E C 1.903 178.685 176.600 0.303 0.000 0.997 556 E CA 1.247 57.741 56.400 0.156 0.000 0.810 556 E CB -0.118 29.668 29.700 0.142 0.000 0.738 556 E HN 0.613 nan 8.360 nan 0.000 0.467 557 K N 0.776 121.371 120.400 0.325 0.000 2.063 557 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 557 K C 1.772 178.536 176.600 0.275 0.000 1.048 557 K CA 1.443 57.949 56.287 0.365 0.000 0.928 557 K CB -0.079 32.589 32.500 0.281 0.000 0.713 557 K HN 0.154 nan 8.250 nan 0.000 0.442 558 D N 0.660 121.168 120.400 0.180 0.000 2.123 558 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 558 D C 2.032 178.392 176.300 0.101 0.000 0.992 558 D CA 1.158 55.229 54.000 0.118 0.000 0.833 558 D CB -0.145 40.700 40.800 0.074 0.000 0.954 558 D HN -0.016 nan 8.370 nan 0.000 0.455 559 V N 0.857 120.825 119.914 0.089 0.000 2.343 559 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 559 V C 2.223 178.285 176.094 -0.053 0.000 1.051 559 V CA 1.396 63.684 62.300 -0.019 0.000 1.036 559 V CB -0.653 31.110 31.823 -0.100 0.000 0.654 559 V HN 0.047 nan 8.190 nan 0.000 0.451 560 F N 0.247 120.189 119.950 -0.013 0.000 2.113 560 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 560 F C 2.597 178.405 175.800 0.013 0.000 1.103 560 F CA 2.025 60.020 58.000 -0.009 0.000 1.248 560 F CB -0.532 38.460 39.000 -0.014 0.000 0.999 560 F HN -0.032 nan 8.300 nan 0.000 0.475 561 R N 0.967 121.603 120.500 0.226 0.000 2.113 561 R HA -0.190 4.150 4.340 -0.001 0.000 0.231 561 R C 2.117 178.462 176.300 0.076 0.000 1.129 561 R CA 1.914 58.095 56.100 0.135 0.000 0.915 561 R CB -0.898 29.471 30.300 0.115 0.000 0.837 561 R HN 0.273 nan 8.270 nan 0.000 0.430 562 L N 0.890 122.144 121.223 0.051 0.000 2.447 562 L HA -0.160 4.179 4.340 -0.001 0.000 0.225 562 L C 2.206 179.074 176.870 -0.003 0.000 1.148 562 L CA 0.670 55.521 54.840 0.019 0.000 0.808 562 L CB -0.158 41.906 42.059 0.008 0.000 0.928 562 L HN 0.392 nan 8.230 nan 0.000 0.448 563 L N -0.926 120.292 121.223 -0.010 0.000 2.513 563 L HA 0.166 4.505 4.340 -0.001 0.000 0.222 563 L C 1.258 178.120 176.870 -0.014 0.000 1.096 563 L CA 0.522 55.335 54.840 -0.045 0.000 0.857 563 L CB 0.127 42.111 42.059 -0.124 0.000 1.026 563 L HN 0.417 nan 8.230 nan 0.000 0.469 564 G N 0.753 109.570 108.800 0.028 0.000 2.171 564 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.238 564 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.238 564 G C -0.585 174.354 174.900 0.066 0.000 1.039 564 G CA -0.085 45.039 45.100 0.040 0.000 0.759 564 G HN 0.138 nan 8.290 nan 0.000 0.501 565 L N 0.364 121.662 121.223 0.125 0.000 2.371 565 L HA 0.742 5.082 4.340 -0.001 0.000 0.262 565 L C -1.991 175.031 176.870 0.252 0.000 1.006 565 L CA -2.222 52.731 54.840 0.189 0.000 0.818 565 L CB 2.196 44.396 42.059 0.234 0.000 1.354 565 L HN -0.013 nan 8.230 nan 0.000 0.415 566 P HA 0.089 nan 4.420 nan 0.000 0.281 566 P C -0.970 176.342 177.300 0.020 0.000 1.252 566 P CA -0.396 62.773 63.100 0.114 0.000 0.778 566 P CB 0.482 32.232 31.700 0.084 0.000 0.895 567 Y N 4.517 124.658 120.300 -0.265 0.000 2.881 567 Y HA -0.083 4.467 4.550 -0.001 0.000 0.335 567 Y C 0.529 176.142 175.900 -0.479 0.000 1.263 567 Y CA 0.751 58.432 58.100 -0.698 0.000 1.572 567 Y CB 0.290 38.480 38.460 -0.449 0.000 1.237 567 Y HN 0.302 nan 8.280 nan 0.000 0.568 568 R N 4.948 125.097 120.500 -0.586 0.000 2.360 568 R HA 0.172 4.512 4.340 -0.001 0.000 0.318 568 R C -0.599 175.649 176.300 -0.087 0.000 0.950 568 R CA -1.123 54.905 56.100 -0.119 0.000 0.837 568 R CB 1.149 31.477 30.300 0.046 0.000 1.165 568 R HN 0.607 nan 8.270 nan 0.000 0.458 569 E N 3.553 123.821 120.200 0.113 0.000 2.653 569 E HA -0.084 4.265 4.350 -0.001 0.000 0.264 569 E C -1.688 174.895 176.600 -0.028 0.000 0.949 569 E CA -0.998 55.474 56.400 0.120 0.000 0.953 569 E CB 0.578 30.303 29.700 0.043 0.000 0.925 569 E HN 0.267 nan 8.360 nan 0.000 0.475 570 P HA -0.125 nan 4.420 nan 0.000 0.238 570 P C -0.276 176.935 177.300 -0.149 0.000 1.175 570 P CA 1.246 64.268 63.100 -0.130 0.000 0.757 570 P CB 0.252 31.916 31.700 -0.061 0.000 0.839 571 A N -1.373 121.377 122.820 -0.116 0.000 2.259 571 A HA 0.277 4.596 4.320 -0.001 0.000 0.213 571 A C 1.809 179.318 177.584 -0.126 0.000 1.209 571 A CA 0.592 52.559 52.037 -0.118 0.000 0.910 571 A CB -0.296 18.656 19.000 -0.081 0.000 0.946 571 A HN 0.174 nan 8.150 nan 0.000 0.497 572 E N 0.572 120.709 120.200 -0.106 0.000 2.444 572 E HA 0.170 4.519 4.350 -0.001 0.000 0.191 572 E C 0.589 177.141 176.600 -0.081 0.000 1.041 572 E CA -0.348 56.013 56.400 -0.064 0.000 0.883 572 E CB -0.538 29.164 29.700 0.003 0.000 1.024 572 E HN 0.596 nan 8.360 nan 0.000 0.470 573 R N 0.995 121.357 120.500 -0.229 0.000 3.171 573 R HA 0.325 4.665 4.340 -0.001 0.000 0.241 573 R C -0.719 175.421 176.300 -0.267 0.000 1.421 573 R CA -0.182 55.703 56.100 -0.358 0.000 1.444 573 R CB 0.483 30.147 30.300 -1.060 0.000 1.247 573 R HN 0.110 nan 8.270 nan 0.000 0.636 574 D N -0.273 119.981 120.400 -0.244 0.000 2.415 574 D HA 0.105 4.744 4.640 -0.001 0.000 0.269 574 D C 0.043 175.946 176.300 -0.662 0.000 1.099 574 D CA 0.617 54.239 54.000 -0.630 0.000 0.865 574 D CB 0.638 40.713 40.800 -1.209 0.000 1.359 574 D HN 0.242 nan 8.370 nan 0.000 0.506 575 W N 0.000 121.393 121.300 0.155 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 575 W CA 0.000 57.408 57.345 0.104 0.000 1.226 575 W CB 0.000 29.498 29.460 0.063 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535