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 1xsp_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG 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 SAHFNRSMRA 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 0.000 177.538 177.584 -0.076 0.000 1.274 249 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 249 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 250 T N 0.889 115.366 114.554 -0.128 0.000 3.160 250 T HA 0.464 4.812 4.350 -0.003 0.000 0.346 250 T C -0.370 174.058 174.700 -0.452 0.000 1.027 250 T CA -0.492 61.425 62.100 -0.304 0.000 1.287 250 T CB 0.113 68.768 68.868 -0.354 0.000 0.997 250 T HN 0.427 nan 8.240 nan 0.000 0.518 251 N N 1.704 120.256 118.700 -0.247 0.000 2.400 251 N HA 0.039 4.778 4.740 -0.003 0.000 0.278 251 N C 0.404 175.831 175.510 -0.138 0.000 1.247 251 N CA 0.222 53.190 53.050 -0.135 0.000 0.970 251 N CB 0.107 38.563 38.487 -0.051 0.000 1.312 251 N HN 0.687 nan 8.380 nan 0.000 0.488 252 H N 1.486 120.611 119.070 0.091 0.000 2.533 252 H HA 0.232 4.786 4.556 -0.003 0.000 0.271 252 H C 0.045 175.437 175.328 0.107 0.000 1.000 252 H CA 0.132 56.241 56.048 0.102 0.000 1.149 252 H CB 0.478 30.318 29.762 0.129 0.000 1.375 252 H HN 0.467 nan 8.280 nan 0.000 0.582 253 N N 0.298 119.099 118.700 0.169 0.000 2.471 253 N HA -0.019 4.719 4.740 -0.003 0.000 0.270 253 N C 0.851 176.423 175.510 0.104 0.000 1.490 253 N CA 0.077 53.206 53.050 0.130 0.000 0.850 253 N CB 0.736 39.283 38.487 0.100 0.000 1.411 253 N HN 0.161 nan 8.380 nan 0.000 0.488 254 L N 1.444 122.720 121.223 0.088 0.000 2.051 254 L HA -0.195 4.143 4.340 -0.003 0.000 0.214 254 L C 2.198 179.111 176.870 0.072 0.000 1.076 254 L CA 2.057 56.933 54.840 0.060 0.000 0.758 254 L CB -0.648 41.433 42.059 0.038 0.000 0.890 254 L HN 0.359 nan 8.230 nan 0.000 0.433 255 H N -0.557 118.530 119.070 0.029 0.000 2.457 255 H HA -0.117 4.437 4.556 -0.003 0.000 0.297 255 H C 2.107 177.450 175.328 0.026 0.000 1.092 255 H CA 2.219 58.282 56.048 0.026 0.000 1.309 255 H CB 0.231 30.010 29.762 0.027 0.000 1.382 255 H HN 0.488 nan 8.280 nan 0.000 0.535 256 I N -0.215 120.470 120.570 0.193 0.000 2.512 256 I HA -0.164 4.004 4.170 -0.003 0.000 0.247 256 I C 2.658 178.824 176.117 0.083 0.000 1.094 256 I CA 1.124 62.506 61.300 0.137 0.000 1.427 256 I CB -0.384 37.669 38.000 0.088 0.000 1.149 256 I HN 0.220 nan 8.210 nan 0.000 0.438 257 T N -1.368 113.224 114.554 0.063 0.000 2.849 257 T HA -0.259 4.090 4.350 -0.003 0.000 0.270 257 T C 1.614 176.340 174.700 0.043 0.000 1.066 257 T CA 1.648 63.779 62.100 0.053 0.000 1.130 257 T CB -0.461 68.432 68.868 0.042 0.000 0.864 257 T HN 0.421 nan 8.240 nan 0.000 0.481 258 E N 1.281 121.494 120.200 0.021 0.000 2.077 258 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 258 E C 2.165 178.761 176.600 -0.008 0.000 0.989 258 E CA 1.045 57.437 56.400 -0.013 0.000 0.800 258 E CB -0.056 29.602 29.700 -0.070 0.000 0.746 258 E HN 0.575 nan 8.360 nan 0.000 0.452 259 K N -0.127 120.280 120.400 0.011 0.000 2.243 259 K HA 0.031 4.349 4.320 -0.003 0.000 0.201 259 K C 2.133 178.768 176.600 0.058 0.000 1.051 259 K CA 0.405 56.707 56.287 0.024 0.000 0.970 259 K CB 0.171 32.699 32.500 0.046 0.000 0.755 259 K HN 0.192 nan 8.250 nan 0.000 0.465 260 L N 0.874 122.154 121.223 0.095 0.000 2.095 260 L HA -0.116 4.222 4.340 -0.003 0.000 0.204 260 L C 2.032 178.988 176.870 0.144 0.000 1.080 260 L CA 1.201 56.147 54.840 0.177 0.000 0.759 260 L CB -0.271 41.904 42.059 0.195 0.000 0.914 260 L HN 0.188 nan 8.230 nan 0.000 0.439 261 E N -0.179 120.073 120.200 0.086 0.000 2.160 261 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 261 E C 2.234 178.838 176.600 0.006 0.000 0.991 261 E CA 1.225 57.658 56.400 0.055 0.000 0.810 261 E CB -0.041 29.680 29.700 0.035 0.000 0.742 261 E HN 0.285 nan 8.360 nan 0.000 0.466 262 V N 1.093 120.999 119.914 -0.014 0.000 2.343 262 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 262 V C 2.204 178.226 176.094 -0.120 0.000 1.051 262 V CA 1.223 63.489 62.300 -0.057 0.000 1.036 262 V CB -0.321 31.470 31.823 -0.054 0.000 0.654 262 V HN 0.217 nan 8.190 nan 0.000 0.451 263 L N 0.542 121.688 121.223 -0.128 0.000 2.109 263 L HA 0.044 4.383 4.340 -0.003 0.000 0.207 263 L C 2.467 179.113 176.870 -0.372 0.000 1.086 263 L CA 2.093 56.754 54.840 -0.298 0.000 0.760 263 L CB -0.967 40.972 42.059 -0.200 0.000 0.910 263 L HN 0.230 nan 8.230 nan 0.000 0.437 264 A N -0.844 121.869 122.820 -0.179 0.000 1.902 264 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 264 A C 2.349 179.909 177.584 -0.040 0.000 1.181 264 A CA 1.882 53.881 52.037 -0.063 0.000 0.623 264 A CB -0.509 18.551 19.000 0.100 0.000 0.818 264 A HN 0.339 nan 8.150 nan 0.000 0.443 265 K N 0.085 120.446 120.400 -0.064 0.000 2.097 265 K HA 0.065 4.383 4.320 -0.003 0.000 0.205 265 K C 1.992 178.529 176.600 -0.105 0.000 1.050 265 K CA 1.416 57.667 56.287 -0.059 0.000 0.938 265 K CB -0.529 31.942 32.500 -0.049 0.000 0.718 265 K HN 0.346 nan 8.250 nan 0.000 0.442 266 A N -0.441 122.259 122.820 -0.200 0.000 1.877 266 A HA -0.154 4.165 4.320 -0.003 0.000 0.216 266 A C 1.975 179.409 177.584 -0.250 0.000 1.186 266 A CA 1.528 53.402 52.037 -0.271 0.000 0.620 266 A CB -0.922 17.830 19.000 -0.413 0.000 0.822 266 A HN 0.370 nan 8.150 nan 0.000 0.443 267 Y N 0.029 120.235 120.300 -0.156 0.000 2.224 267 Y HA -0.135 4.412 4.550 -0.006 0.000 0.289 267 Y C 3.152 178.982 175.900 -0.116 0.000 1.146 267 Y CA 0.988 59.002 58.100 -0.144 0.000 1.182 267 Y CB -0.842 37.506 38.460 -0.188 0.000 0.983 267 Y HN 0.351 nan 8.280 nan 0.000 0.524 268 S N -0.102 115.622 115.700 0.040 0.000 2.348 268 S HA -0.169 4.300 4.470 -0.003 0.000 0.221 268 S C 2.287 176.863 174.600 -0.040 0.000 1.033 268 S CA 1.780 59.971 58.200 -0.014 0.000 1.010 268 S CB -0.888 62.301 63.200 -0.018 0.000 0.891 268 S HN 0.331 nan 8.310 nan 0.000 0.442 269 V N 0.006 119.892 119.914 -0.047 0.000 2.720 269 V HA -0.076 4.043 4.120 -0.003 0.000 0.256 269 V C 1.932 177.992 176.094 -0.057 0.000 1.082 269 V CA 1.866 64.136 62.300 -0.049 0.000 1.101 269 V CB -1.090 30.703 31.823 -0.051 0.000 0.693 269 V HN 0.512 nan 8.190 nan 0.000 0.479 270 Q N 0.819 120.585 119.800 -0.056 0.000 2.432 270 Q HA 0.300 4.639 4.340 -0.003 0.000 0.205 270 Q C 1.782 177.757 176.000 -0.040 0.000 0.945 270 Q CA 0.708 56.480 55.803 -0.052 0.000 0.924 270 Q CB 0.357 29.074 28.738 -0.036 0.000 1.016 270 Q HN 0.938 nan 8.270 nan 0.000 0.503 271 G N 1.306 110.075 108.800 -0.051 0.000 2.159 271 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.227 271 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.227 271 G C -0.110 174.732 174.900 -0.097 0.000 0.986 271 G CA 0.093 45.145 45.100 -0.081 0.000 0.651 271 G HN 0.327 nan 8.290 nan 0.000 0.523 272 D N 1.374 121.745 120.400 -0.048 0.000 2.619 272 D HA 0.236 4.874 4.640 -0.003 0.000 0.224 272 D C 1.926 178.156 176.300 -0.116 0.000 1.133 272 D CA 0.198 54.163 54.000 -0.058 0.000 1.017 272 D CB -0.131 40.675 40.800 0.010 0.000 1.077 272 D HN 0.666 nan 8.370 nan 0.000 0.503 273 K N 0.271 120.503 120.400 -0.279 0.000 2.097 273 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 273 K C 1.568 177.979 176.600 -0.315 0.000 1.049 273 K CA 0.891 56.940 56.287 -0.396 0.000 0.933 273 K CB -0.298 31.793 32.500 -0.681 0.000 0.717 273 K HN 0.322 nan 8.250 nan 0.000 0.442 274 W N 1.515 122.812 121.300 -0.005 0.000 2.409 274 W HA 0.071 4.731 4.660 -0.000 0.000 0.299 274 W C 2.713 179.230 176.519 -0.002 0.000 1.203 274 W CA 0.268 57.609 57.345 -0.005 0.000 1.298 274 W CB -0.049 29.402 29.460 -0.015 0.000 1.127 274 W HN 0.068 nan 8.180 nan 0.000 0.528 275 R N 1.058 121.649 120.500 0.151 0.000 2.096 275 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 275 R C 2.233 178.610 176.300 0.129 0.000 1.127 275 R CA 1.734 57.862 56.100 0.047 0.000 0.968 275 R CB -0.539 29.611 30.300 -0.250 0.000 0.861 275 R HN 0.125 nan 8.270 nan 0.000 0.440 276 A N 1.075 123.941 122.820 0.077 0.000 1.902 276 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 276 A C 2.030 179.720 177.584 0.178 0.000 1.181 276 A CA 1.183 53.296 52.037 0.127 0.000 0.623 276 A CB -0.555 18.481 19.000 0.060 0.000 0.818 276 A HN 0.395 nan 8.150 nan 0.000 0.443 277 L N 0.114 121.437 121.223 0.167 0.000 2.131 277 L HA -0.006 4.332 4.340 -0.003 0.000 0.210 277 L C 2.324 179.312 176.870 0.197 0.000 1.092 277 L CA 2.086 57.042 54.840 0.193 0.000 0.759 277 L CB -0.926 41.296 42.059 0.271 0.000 0.903 277 L HN 0.300 nan 8.230 nan 0.000 0.435 278 G N -1.477 107.445 108.800 0.203 0.000 2.433 278 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.216 278 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.216 278 G C 1.382 176.351 174.900 0.115 0.000 1.186 278 G CA 1.029 46.209 45.100 0.134 0.000 0.779 278 G HN 0.443 nan 8.290 nan 0.000 0.543 279 Y N 1.390 121.725 120.300 0.059 0.000 2.224 279 Y HA 0.014 4.564 4.550 -0.001 0.000 0.289 279 Y C 3.164 179.104 175.900 0.067 0.000 1.146 279 Y CA 0.861 59.002 58.100 0.068 0.000 1.182 279 Y CB -0.439 38.086 38.460 0.108 0.000 0.983 279 Y HN 0.266 nan 8.280 nan 0.000 0.524 280 A N 0.046 123.009 122.820 0.237 0.000 1.940 280 A HA -0.225 4.094 4.320 -0.003 0.000 0.219 280 A C 2.163 179.823 177.584 0.126 0.000 1.176 280 A CA 1.929 54.065 52.037 0.165 0.000 0.631 280 A CB -0.446 18.650 19.000 0.161 0.000 0.814 280 A HN 0.436 nan 8.150 nan 0.000 0.446 281 K N -0.651 119.826 120.400 0.129 0.000 2.116 281 K HA 0.133 4.451 4.320 -0.003 0.000 0.203 281 K C 2.268 178.893 176.600 0.041 0.000 1.052 281 K CA 0.832 57.184 56.287 0.109 0.000 0.952 281 K CB -0.205 32.378 32.500 0.137 0.000 0.729 281 K HN 0.407 nan 8.250 nan 0.000 0.446 282 A N 1.468 124.294 122.820 0.011 0.000 1.969 282 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 282 A C 2.064 179.633 177.584 -0.024 0.000 1.169 282 A CA 1.029 53.040 52.037 -0.043 0.000 0.635 282 A CB -0.480 18.449 19.000 -0.119 0.000 0.810 282 A HN 0.135 nan 8.150 nan 0.000 0.445 283 I N 0.137 120.720 120.570 0.021 0.000 2.202 283 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 283 I C 2.572 178.700 176.117 0.018 0.000 1.091 283 I CA 1.487 62.808 61.300 0.035 0.000 1.368 283 I CB -0.402 37.643 38.000 0.075 0.000 1.058 283 I HN 0.511 nan 8.210 nan 0.000 0.410 284 N N 1.657 120.363 118.700 0.010 0.000 2.120 284 N HA -0.190 4.548 4.740 -0.003 0.000 0.188 284 N C 1.944 177.458 175.510 0.008 0.000 1.024 284 N CA 1.742 54.785 53.050 -0.010 0.000 0.852 284 N CB 0.042 38.489 38.487 -0.067 0.000 1.003 284 N HN 0.320 nan 8.380 nan 0.000 0.424 285 A N 2.055 124.878 122.820 0.004 0.000 1.873 285 A HA -0.114 4.205 4.320 -0.003 0.000 0.218 285 A C 2.487 180.087 177.584 0.027 0.000 1.193 285 A CA 1.217 53.265 52.037 0.018 0.000 0.629 285 A CB -1.006 17.982 19.000 -0.021 0.000 0.826 285 A HN 0.388 nan 8.150 nan 0.000 0.447 286 L N -1.201 120.002 121.223 -0.035 0.000 2.349 286 L HA -0.198 4.141 4.340 -0.003 0.000 0.220 286 L C 2.449 179.364 176.870 0.075 0.000 1.130 286 L CA 1.431 56.237 54.840 -0.056 0.000 0.791 286 L CB -0.356 41.662 42.059 -0.068 0.000 0.918 286 L HN 0.443 nan 8.230 nan 0.000 0.444 287 K N -0.962 119.485 120.400 0.079 0.000 2.141 287 K HA 0.038 4.357 4.320 -0.003 0.000 0.202 287 K C 2.182 178.853 176.600 0.119 0.000 1.045 287 K CA 0.792 57.129 56.287 0.083 0.000 0.971 287 K CB 0.086 32.607 32.500 0.034 0.000 0.795 287 K HN 0.030 nan 8.250 nan 0.000 0.459 288 S N 0.888 116.659 115.700 0.119 0.000 2.481 288 S HA -0.026 4.442 4.470 -0.003 0.000 0.231 288 S C 0.524 175.227 174.600 0.171 0.000 0.996 288 S CA 0.264 58.532 58.200 0.113 0.000 0.942 288 S CB -0.253 62.996 63.200 0.081 0.000 0.768 288 S HN 0.173 nan 8.310 nan 0.000 0.520 289 F N 2.791 122.769 119.950 0.046 0.000 2.527 289 F HA 0.095 4.620 4.527 -0.002 0.000 0.316 289 F C 1.495 177.389 175.800 0.156 0.000 1.258 289 F CA 0.304 58.319 58.000 0.025 0.000 1.314 289 F CB 0.511 39.485 39.000 -0.043 0.000 1.200 289 F HN 0.251 nan 8.300 nan 0.000 0.577 290 H N -0.276 118.290 119.070 -0.839 0.000 2.672 290 H HA 0.335 4.890 4.556 -0.002 0.000 0.277 290 H C -1.002 173.839 175.328 -0.813 0.000 1.074 290 H CA -0.078 55.645 56.048 -0.541 0.000 1.173 290 H CB -0.252 29.209 29.762 -0.502 0.000 1.558 290 H HN 0.458 nan 8.280 nan 0.000 0.539 291 K N -1.596 118.463 120.400 -0.569 0.000 2.660 291 K HA 0.416 4.735 4.320 -0.003 0.000 0.285 291 K C -3.588 173.143 176.600 0.218 0.000 0.997 291 K CA -2.112 54.050 56.287 -0.208 0.000 0.861 291 K CB 1.127 33.612 32.500 -0.025 0.000 1.469 291 K HN -0.198 nan 8.250 nan 0.000 0.395 292 P HA 0.080 nan 4.420 nan 0.000 0.271 292 P C -0.337 177.037 177.300 0.124 0.000 1.233 292 P CA -0.152 63.042 63.100 0.155 0.000 0.764 292 P CB 0.647 32.407 31.700 0.101 0.000 0.825 293 V N 3.788 123.731 119.914 0.049 0.000 2.529 293 V HA 0.107 4.225 4.120 -0.003 0.000 0.292 293 V C 1.308 177.400 176.094 -0.004 0.000 1.028 293 V CA 1.165 63.441 62.300 -0.040 0.000 1.074 293 V CB -0.280 31.425 31.823 -0.197 0.000 0.958 293 V HN 0.678 nan 8.190 nan 0.000 0.481 294 T N 0.322 114.883 114.554 0.012 0.000 3.043 294 T HA 0.492 4.841 4.350 -0.003 0.000 0.272 294 T C 0.492 175.206 174.700 0.023 0.000 0.990 294 T CA 0.498 62.609 62.100 0.019 0.000 0.897 294 T CB 0.156 69.042 68.868 0.029 0.000 1.111 294 T HN 1.221 nan 8.240 nan 0.000 0.529 295 S N -0.470 115.241 115.700 0.018 0.000 2.541 295 S HA 0.460 4.928 4.470 -0.003 0.000 0.271 295 S C -0.061 174.570 174.600 0.050 0.000 1.133 295 S CA -0.739 57.488 58.200 0.045 0.000 0.876 295 S CB 1.378 64.605 63.200 0.045 0.000 1.105 295 S HN 0.227 nan 8.310 nan 0.000 0.470 296 Y N 3.153 123.438 120.300 -0.025 0.000 2.256 296 Y HA -0.067 4.481 4.550 -0.003 0.000 0.288 296 Y C 2.402 178.283 175.900 -0.033 0.000 1.155 296 Y CA 2.962 61.044 58.100 -0.030 0.000 1.203 296 Y CB -0.487 37.960 38.460 -0.021 0.000 0.980 296 Y HN 0.787 nan 8.280 nan 0.000 0.530 297 Q N 0.630 120.395 119.800 -0.058 0.000 2.354 297 Q HA -0.010 4.328 4.340 -0.003 0.000 0.203 297 Q C 2.092 178.022 176.000 -0.117 0.000 0.933 297 Q CA 1.059 56.785 55.803 -0.129 0.000 0.901 297 Q CB -0.683 28.058 28.738 0.003 0.000 1.007 297 Q HN 0.763 nan 8.270 nan 0.000 0.495 298 E N -0.215 119.936 120.200 -0.083 0.000 2.072 298 E HA -0.075 4.274 4.350 -0.003 0.000 0.191 298 E C 2.182 178.701 176.600 -0.135 0.000 0.985 298 E CA 0.932 57.295 56.400 -0.060 0.000 0.801 298 E CB -0.127 29.555 29.700 -0.031 0.000 0.750 298 E HN 0.655 nan 8.360 nan 0.000 0.452 299 A N 0.852 123.549 122.820 -0.204 0.000 1.828 299 A HA -0.229 4.089 4.320 -0.003 0.000 0.215 299 A C 2.554 179.985 177.584 -0.254 0.000 1.203 299 A CA 1.619 53.498 52.037 -0.263 0.000 0.614 299 A CB -1.198 17.655 19.000 -0.245 0.000 0.844 299 A HN 0.535 nan 8.150 nan 0.000 0.445 300 C N -0.066 119.049 119.300 -0.308 0.000 2.396 300 C HA -0.110 4.348 4.460 -0.003 0.000 0.277 300 C C 3.127 178.018 174.990 -0.165 0.000 1.231 300 C CA 1.386 60.242 59.018 -0.271 0.000 1.775 300 C CB -1.568 25.962 27.740 -0.350 0.000 2.036 300 C HN 0.624 nan 8.230 nan 0.000 0.484 301 S N 0.464 116.083 115.700 -0.134 0.000 2.469 301 S HA 0.035 4.503 4.470 -0.003 0.000 0.238 301 S C 0.596 175.167 174.600 -0.049 0.000 0.998 301 S CA 0.681 58.840 58.200 -0.069 0.000 0.957 301 S CB -0.428 62.752 63.200 -0.033 0.000 0.764 301 S HN 0.615 nan 8.310 nan 0.000 0.514 302 I N 2.630 123.145 120.570 -0.092 0.000 2.371 302 I HA 0.250 4.418 4.170 -0.003 0.000 0.290 302 I C -2.600 173.481 176.117 -0.061 0.000 1.028 302 I CA -2.635 58.620 61.300 -0.074 0.000 1.345 302 I CB 0.643 38.525 38.000 -0.197 0.000 1.407 302 I HN -0.184 nan 8.210 nan 0.000 0.501 303 P HA 0.067 nan 4.420 nan 0.000 0.266 303 P C 0.865 178.150 177.300 -0.025 0.000 1.195 303 P CA 0.610 63.701 63.100 -0.014 0.000 0.768 303 P CB 0.696 32.405 31.700 0.014 0.000 0.838 304 G N 1.870 110.653 108.800 -0.030 0.000 2.195 304 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.246 304 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.246 304 G C 0.018 174.875 174.900 -0.072 0.000 0.984 304 G CA -0.256 44.825 45.100 -0.032 0.000 0.633 304 G HN 0.491 nan 8.290 nan 0.000 0.525 305 I N 1.300 121.813 120.570 -0.095 0.000 2.418 305 I HA 0.625 4.794 4.170 -0.003 0.000 0.287 305 I C 0.859 176.898 176.117 -0.130 0.000 1.008 305 I CA -0.438 60.783 61.300 -0.131 0.000 1.104 305 I CB 1.700 39.601 38.000 -0.165 0.000 1.264 305 I HN 0.167 nan 8.210 nan 0.000 0.438 306 G N 2.910 111.634 108.800 -0.126 0.000 2.887 306 G HA2 0.519 4.477 3.960 -0.003 0.000 0.277 306 G HA3 0.519 4.477 3.960 -0.003 0.000 0.277 306 G C 0.756 175.585 174.900 -0.119 0.000 1.346 306 G CA 0.177 45.211 45.100 -0.109 0.000 1.058 306 G HN 0.586 nan 8.290 nan 0.000 0.535 307 K N -0.294 120.061 120.400 -0.075 0.000 2.009 307 K HA -0.107 4.212 4.320 -0.003 0.000 0.210 307 K C 2.344 178.979 176.600 0.058 0.000 1.049 307 K CA 1.987 58.272 56.287 -0.004 0.000 0.929 307 K CB -0.913 31.640 32.500 0.088 0.000 0.714 307 K HN 0.508 nan 8.250 nan 0.000 0.440 308 R N -0.956 119.557 120.500 0.022 0.000 2.096 308 R HA -0.126 4.213 4.340 -0.003 0.000 0.240 308 R C 2.503 178.799 176.300 -0.007 0.000 1.139 308 R CA 1.863 57.975 56.100 0.020 0.000 0.952 308 R CB -0.502 29.794 30.300 -0.007 0.000 0.854 308 R HN 0.514 nan 8.270 nan 0.000 0.436 309 M N 0.585 120.138 119.600 -0.078 0.000 2.156 309 M HA 0.004 4.482 4.480 -0.003 0.000 0.264 309 M C 2.177 178.436 176.300 -0.067 0.000 1.067 309 M CA 1.555 56.779 55.300 -0.128 0.000 1.131 309 M CB -0.333 32.142 32.600 -0.207 0.000 1.368 309 M HN 0.147 nan 8.290 nan 0.000 0.416 310 A N -0.208 122.569 122.820 -0.071 0.000 1.883 310 A HA -0.224 4.095 4.320 -0.003 0.000 0.217 310 A C 2.023 179.675 177.584 0.115 0.000 1.186 310 A CA 2.113 54.110 52.037 -0.067 0.000 0.624 310 A CB -0.950 17.869 19.000 -0.301 0.000 0.822 310 A HN 0.653 nan 8.150 nan 0.000 0.444 311 E N -0.209 120.119 120.200 0.214 0.000 2.070 311 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 311 E C 2.080 178.744 176.600 0.107 0.000 1.004 311 E CA 1.560 58.081 56.400 0.201 0.000 0.805 311 E CB -0.185 29.603 29.700 0.147 0.000 0.744 311 E HN 0.586 nan 8.360 nan 0.000 0.451 312 K N 0.358 120.805 120.400 0.078 0.000 2.097 312 K HA -0.103 4.216 4.320 -0.003 0.000 0.205 312 K C 2.167 178.805 176.600 0.062 0.000 1.050 312 K CA 0.892 57.224 56.287 0.074 0.000 0.938 312 K CB -0.092 32.458 32.500 0.084 0.000 0.718 312 K HN 0.160 nan 8.250 nan 0.000 0.442 313 I N 1.114 121.708 120.570 0.040 0.000 2.226 313 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 313 I C 2.142 178.283 176.117 0.040 0.000 1.100 313 I CA 0.723 62.039 61.300 0.026 0.000 1.374 313 I CB -0.278 37.713 38.000 -0.016 0.000 1.057 313 I HN 0.093 nan 8.210 nan 0.000 0.413 314 I N 0.951 121.559 120.570 0.065 0.000 2.069 314 I HA -0.364 3.805 4.170 -0.003 0.000 0.237 314 I C 2.591 178.732 176.117 0.041 0.000 1.053 314 I CA 1.799 63.137 61.300 0.064 0.000 1.311 314 I CB -1.350 36.702 38.000 0.087 0.000 1.030 314 I HN 0.390 nan 8.210 nan 0.000 0.398 315 E N 0.804 121.031 120.200 0.046 0.000 2.136 315 E HA -0.263 4.085 4.350 -0.003 0.000 0.202 315 E C 2.333 178.956 176.600 0.039 0.000 1.019 315 E CA 1.677 58.101 56.400 0.040 0.000 0.819 315 E CB -0.135 29.595 29.700 0.051 0.000 0.739 315 E HN 0.494 nan 8.360 nan 0.000 0.458 316 I N 0.398 120.997 120.570 0.049 0.000 2.315 316 I HA -0.268 3.901 4.170 -0.003 0.000 0.248 316 I C 2.252 178.376 176.117 0.012 0.000 1.117 316 I CA 0.776 62.109 61.300 0.056 0.000 1.404 316 I CB -0.082 37.969 38.000 0.086 0.000 1.071 316 I HN 0.234 nan 8.210 nan 0.000 0.419 317 L N -0.184 121.038 121.223 -0.001 0.000 2.162 317 L HA -0.077 4.262 4.340 -0.003 0.000 0.205 317 L C 2.392 179.247 176.870 -0.026 0.000 1.086 317 L CA 1.022 55.843 54.840 -0.033 0.000 0.778 317 L CB -0.399 41.649 42.059 -0.019 0.000 0.928 317 L HN 0.208 nan 8.230 nan 0.000 0.446 318 E N 0.266 120.463 120.200 -0.005 0.000 2.033 318 E HA -0.111 4.237 4.350 -0.003 0.000 0.189 318 E C 2.294 178.892 176.600 -0.003 0.000 0.979 318 E CA 1.298 57.696 56.400 -0.004 0.000 0.802 318 E CB -0.104 29.597 29.700 0.002 0.000 0.763 318 E HN 0.497 nan 8.360 nan 0.000 0.449 319 S N -0.117 115.587 115.700 0.006 0.000 2.503 319 S HA 0.242 4.710 4.470 -0.003 0.000 0.217 319 S C 1.758 176.368 174.600 0.016 0.000 0.999 319 S CA 0.756 58.963 58.200 0.012 0.000 0.914 319 S CB 0.023 63.235 63.200 0.021 0.000 0.782 319 S HN 0.297 nan 8.310 nan 0.000 0.520 320 G N -1.420 107.387 108.800 0.011 0.000 2.245 320 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.264 320 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.264 320 G C 0.351 175.304 174.900 0.090 0.000 0.985 320 G CA 1.324 46.440 45.100 0.026 0.000 0.625 320 G HN 1.805 nan 8.290 nan 0.000 0.536 321 H N -2.540 116.569 119.070 0.065 0.000 2.931 321 H HA 1.036 5.591 4.556 -0.003 0.000 0.331 321 H C -0.258 175.104 175.328 0.057 0.000 1.273 321 H CA 0.281 56.368 56.048 0.065 0.000 1.171 321 H CB 1.196 30.982 29.762 0.040 0.000 1.898 321 H HN 1.801 nan 8.280 nan 0.000 0.562 322 L N 0.442 121.695 121.223 0.049 0.000 2.388 322 L HA 0.824 5.162 4.340 -0.003 0.000 0.267 322 L C 1.479 178.374 176.870 0.041 0.000 0.995 322 L CA 0.197 55.071 54.840 0.057 0.000 0.864 322 L CB -0.764 41.339 42.059 0.074 0.000 1.216 322 L HN 1.663 nan 8.230 nan 0.000 0.430 323 R N 1.894 122.424 120.500 0.049 0.000 2.211 323 R HA -0.176 4.163 4.340 -0.003 0.000 0.240 323 R C 2.091 178.441 176.300 0.083 0.000 1.144 323 R CA 2.095 58.224 56.100 0.048 0.000 0.992 323 R CB -0.782 29.572 30.300 0.091 0.000 0.869 323 R HN 0.907 nan 8.270 nan 0.000 0.462 324 K N 0.461 120.922 120.400 0.102 0.000 2.147 324 K HA 0.082 4.400 4.320 -0.003 0.000 0.205 324 K C 1.919 178.547 176.600 0.047 0.000 1.049 324 K CA 1.247 57.606 56.287 0.120 0.000 0.936 324 K CB -0.266 32.312 32.500 0.130 0.000 0.722 324 K HN 0.484 nan 8.250 nan 0.000 0.446 325 L N 0.467 121.691 121.223 0.000 0.000 2.376 325 L HA -0.096 4.243 4.340 -0.003 0.000 0.219 325 L C 0.961 177.774 176.870 -0.094 0.000 1.133 325 L CA 0.857 55.667 54.840 -0.049 0.000 0.816 325 L CB -0.192 41.845 42.059 -0.037 0.000 0.933 325 L HN 0.170 nan 8.230 nan 0.000 0.449 326 D N -1.258 119.048 120.400 -0.156 0.000 2.328 326 D HA -0.008 4.630 4.640 -0.003 0.000 0.226 326 D C 0.862 176.866 176.300 -0.493 0.000 1.066 326 D CA 0.583 54.400 54.000 -0.305 0.000 0.861 326 D CB 0.311 40.892 40.800 -0.365 0.000 0.912 326 D HN 0.412 nan 8.370 nan 0.000 0.521 327 H N -0.351 118.703 119.070 -0.027 0.000 2.885 327 H HA 0.260 4.814 4.556 -0.003 0.000 0.254 327 H C 0.605 175.902 175.328 -0.052 0.000 1.185 327 H CA -0.255 55.777 56.048 -0.027 0.000 1.029 327 H CB 1.313 31.069 29.762 -0.010 0.000 1.743 327 H HN 0.075 nan 8.280 nan 0.000 0.632 328 I N 1.691 122.254 120.570 -0.012 0.000 2.588 328 I HA -0.047 4.121 4.170 -0.003 0.000 0.283 328 I C 1.129 177.208 176.117 -0.063 0.000 1.119 328 I CA 0.080 61.334 61.300 -0.077 0.000 1.419 328 I CB 0.855 38.774 38.000 -0.134 0.000 1.394 328 I HN 0.052 nan 8.210 nan 0.000 0.562 329 S N 4.534 120.187 115.700 -0.079 0.000 2.558 329 S HA -0.066 4.403 4.470 -0.003 0.000 0.291 329 S C 1.412 175.960 174.600 -0.086 0.000 1.306 329 S CA -0.271 57.884 58.200 -0.075 0.000 1.056 329 S CB 0.456 63.591 63.200 -0.107 0.000 0.836 329 S HN 0.759 nan 8.310 nan 0.000 0.504 330 E N 2.672 122.842 120.200 -0.051 0.000 2.409 330 E HA -0.107 4.242 4.350 -0.003 0.000 0.198 330 E C 1.597 178.166 176.600 -0.051 0.000 1.024 330 E CA 1.227 57.609 56.400 -0.030 0.000 0.861 330 E CB -0.277 29.434 29.700 0.019 0.000 0.788 330 E HN 0.680 nan 8.360 nan 0.000 0.521 331 S N 0.572 116.177 115.700 -0.159 0.000 2.436 331 S HA -0.063 4.405 4.470 -0.003 0.000 0.228 331 S C 2.041 176.448 174.600 -0.321 0.000 1.014 331 S CA 0.601 58.556 58.200 -0.409 0.000 0.950 331 S CB -0.324 62.293 63.200 -0.972 0.000 0.784 331 S HN 0.160 nan 8.310 nan 0.000 0.504 332 V N 3.537 123.318 119.914 -0.223 0.000 2.250 332 V HA -0.144 3.974 4.120 -0.003 0.000 0.250 332 V C -0.197 175.815 176.094 -0.136 0.000 1.060 332 V CA 2.388 64.582 62.300 -0.177 0.000 1.030 332 V CB -1.818 29.909 31.823 -0.160 0.000 0.643 332 V HN 0.388 nan 8.190 nan 0.000 0.445 333 P HA -0.129 nan 4.420 nan 0.000 0.216 333 P C 1.868 179.102 177.300 -0.110 0.000 1.153 333 P CA 1.444 64.496 63.100 -0.081 0.000 0.858 333 P CB -0.088 31.577 31.700 -0.059 0.000 0.789 334 V N -0.861 118.963 119.914 -0.151 0.000 2.379 334 V HA -0.191 3.928 4.120 -0.003 0.000 0.245 334 V C 2.413 178.249 176.094 -0.430 0.000 1.044 334 V CA 1.488 63.596 62.300 -0.319 0.000 1.036 334 V CB -1.176 30.537 31.823 -0.183 0.000 0.664 334 V HN 0.074 nan 8.190 nan 0.000 0.453 335 L N -0.098 120.994 121.223 -0.217 0.000 2.046 335 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 335 L C 2.590 179.469 176.870 0.014 0.000 1.077 335 L CA 1.983 56.781 54.840 -0.070 0.000 0.747 335 L CB -0.545 41.454 42.059 -0.101 0.000 0.896 335 L HN 0.428 nan 8.230 nan 0.000 0.432 336 E N 0.527 120.712 120.200 -0.025 0.000 2.072 336 E HA -0.265 4.083 4.350 -0.003 0.000 0.191 336 E C 2.240 178.908 176.600 0.112 0.000 0.985 336 E CA 1.040 57.458 56.400 0.030 0.000 0.801 336 E CB 0.010 29.709 29.700 -0.002 0.000 0.750 336 E HN 0.307 nan 8.360 nan 0.000 0.452 337 L N 0.179 121.448 121.223 0.077 0.000 2.017 337 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 337 L C 2.051 179.175 176.870 0.423 0.000 1.073 337 L CA 1.732 56.689 54.840 0.195 0.000 0.745 337 L CB -0.493 41.582 42.059 0.027 0.000 0.894 337 L HN 0.219 nan 8.230 nan 0.000 0.432 338 F N -1.529 118.574 119.950 0.254 0.000 2.186 338 F HA -0.184 4.336 4.527 -0.011 0.000 0.299 338 F C 2.731 178.742 175.800 0.351 0.000 1.090 338 F CA 0.745 58.965 58.000 0.367 0.000 1.307 338 F CB -0.421 38.875 39.000 0.494 0.000 1.019 338 F HN 0.158 nan 8.300 nan 0.000 0.489 339 S N 0.094 116.041 115.700 0.412 0.000 2.507 339 S HA -0.109 4.359 4.470 -0.003 0.000 0.235 339 S C 1.427 176.149 174.600 0.202 0.000 0.988 339 S CA 0.704 59.042 58.200 0.229 0.000 0.944 339 S CB -0.398 62.873 63.200 0.118 0.000 0.762 339 S HN 0.242 nan 8.310 nan 0.000 0.526 340 N N 1.133 120.003 118.700 0.283 0.000 2.398 340 N HA 0.214 4.952 4.740 -0.003 0.000 0.188 340 N C -0.177 175.473 175.510 0.233 0.000 1.122 340 N CA 0.165 53.330 53.050 0.192 0.000 0.866 340 N CB 0.026 38.588 38.487 0.125 0.000 0.970 340 N HN 0.488 nan 8.380 nan 0.000 0.462 341 I N 0.615 121.439 120.570 0.424 0.000 2.396 341 I HA 0.029 4.197 4.170 -0.003 0.000 0.289 341 I C 0.304 176.644 176.117 0.371 0.000 1.056 341 I CA -0.707 60.870 61.300 0.463 0.000 1.365 341 I CB 0.487 38.781 38.000 0.490 0.000 1.407 341 I HN 0.068 nan 8.210 nan 0.000 0.509 342 W N 7.181 128.636 121.300 0.258 0.000 2.417 342 W HA 0.289 4.950 4.660 0.000 0.000 0.332 342 W C 1.231 177.858 176.519 0.179 0.000 1.413 342 W CA 1.525 59.006 57.345 0.226 0.000 1.299 342 W CB 0.475 30.145 29.460 0.351 0.000 1.304 342 W HN 0.798 nan 8.180 nan 0.000 0.565 343 G N 2.943 111.680 108.800 -0.105 0.000 2.238 343 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.217 343 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.217 343 G C -0.195 174.685 174.900 -0.033 0.000 0.996 343 G CA -0.228 44.872 45.100 -0.001 0.000 0.632 343 G HN 1.222 nan 8.290 nan 0.000 0.503 344 A N 0.372 123.193 122.820 0.003 0.000 2.304 344 A HA 0.906 5.224 4.320 -0.003 0.000 0.323 344 A C 0.648 178.176 177.584 -0.092 0.000 1.195 344 A CA 0.839 52.838 52.037 -0.063 0.000 0.826 344 A CB 1.297 20.320 19.000 0.038 0.000 1.184 344 A HN 1.660 nan 8.150 nan 0.000 0.496 345 G N -0.163 108.549 108.800 -0.148 0.000 3.107 345 G HA2 0.462 4.420 3.960 -0.003 0.000 0.232 345 G HA3 0.462 4.420 3.960 -0.003 0.000 0.232 345 G C 1.076 175.915 174.900 -0.102 0.000 1.339 345 G CA 0.492 45.521 45.100 -0.119 0.000 1.033 345 G HN 1.076 nan 8.290 nan 0.000 0.567 346 T N -0.937 113.564 114.554 -0.089 0.000 2.720 346 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 346 T C 1.995 176.642 174.700 -0.088 0.000 1.037 346 T CA 1.537 63.594 62.100 -0.072 0.000 1.144 346 T CB -0.179 68.642 68.868 -0.078 0.000 0.864 346 T HN 0.259 nan 8.240 nan 0.000 0.444 347 K N 0.997 121.327 120.400 -0.117 0.000 2.057 347 K HA -0.012 4.306 4.320 -0.003 0.000 0.207 347 K C 2.620 179.104 176.600 -0.192 0.000 1.049 347 K CA 1.659 57.870 56.287 -0.126 0.000 0.931 347 K CB -1.210 31.217 32.500 -0.120 0.000 0.714 347 K HN 0.470 nan 8.250 nan 0.000 0.440 348 T N 1.401 115.776 114.554 -0.298 0.000 2.777 348 T HA -0.062 4.286 4.350 -0.003 0.000 0.266 348 T C 1.974 176.288 174.700 -0.644 0.000 1.040 348 T CA 1.328 63.067 62.100 -0.602 0.000 1.141 348 T CB -0.167 68.240 68.868 -0.768 0.000 0.868 348 T HN 0.315 nan 8.240 nan 0.000 0.444 349 A N 1.485 124.160 122.820 -0.242 0.000 1.902 349 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 349 A C 2.274 180.022 177.584 0.274 0.000 1.181 349 A CA 1.385 53.533 52.037 0.185 0.000 0.623 349 A CB -0.600 18.550 19.000 0.249 0.000 0.818 349 A HN 0.529 nan 8.150 nan 0.000 0.443 350 Q N -1.296 118.559 119.800 0.093 0.000 2.119 350 Q HA -0.130 4.209 4.340 -0.003 0.000 0.201 350 Q C 2.166 178.253 176.000 0.144 0.000 0.972 350 Q CA 1.475 57.344 55.803 0.110 0.000 0.847 350 Q CB -0.260 28.487 28.738 0.016 0.000 0.903 350 Q HN 0.809 nan 8.270 nan 0.000 0.433 351 M N -0.326 119.293 119.600 0.032 0.000 2.077 351 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 351 M C 1.323 177.710 176.300 0.146 0.000 1.070 351 M CA 1.527 56.838 55.300 0.018 0.000 1.125 351 M CB -0.064 32.468 32.600 -0.113 0.000 1.339 351 M HN 0.275 nan 8.290 nan 0.000 0.409 352 W N -0.100 121.261 121.300 0.102 0.000 2.338 352 W HA -0.235 4.426 4.660 0.000 0.000 0.304 352 W C 2.344 178.931 176.519 0.113 0.000 1.212 352 W CA 1.214 58.612 57.345 0.089 0.000 1.264 352 W CB -1.615 27.913 29.460 0.114 0.000 1.142 352 W HN 0.400 nan 8.180 nan 0.000 0.512 353 Y N 1.612 122.186 120.300 0.458 0.000 2.181 353 Y HA -0.334 4.205 4.550 -0.018 0.000 0.288 353 Y C 2.802 178.763 175.900 0.103 0.000 1.146 353 Y CA 2.756 61.045 58.100 0.315 0.000 1.164 353 Y CB -0.734 37.861 38.460 0.226 0.000 0.982 353 Y HN -0.004 nan 8.280 nan 0.000 0.515 354 Q N 0.716 120.649 119.800 0.222 0.000 2.135 354 Q HA -0.245 4.094 4.340 -0.003 0.000 0.204 354 Q C 1.634 177.583 176.000 -0.084 0.000 0.981 354 Q CA 2.183 58.036 55.803 0.083 0.000 0.856 354 Q CB -0.482 28.301 28.738 0.075 0.000 0.902 354 Q HN 0.636 nan 8.270 nan 0.000 0.425 355 Q N -1.098 118.584 119.800 -0.197 0.000 2.482 355 Q HA 0.156 4.495 4.340 -0.003 0.000 0.209 355 Q C 0.613 176.283 176.000 -0.551 0.000 0.961 355 Q CA 0.473 56.025 55.803 -0.418 0.000 0.945 355 Q CB 0.230 28.582 28.738 -0.643 0.000 1.012 355 Q HN 0.639 nan 8.270 nan 0.000 0.515 356 G N 0.502 109.065 108.800 -0.394 0.000 2.176 356 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 356 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 356 G C -0.036 174.816 174.900 -0.080 0.000 0.986 356 G CA -0.543 44.397 45.100 -0.267 0.000 0.643 356 G HN 0.355 nan 8.290 nan 0.000 0.522 357 F N 0.377 120.319 119.950 -0.013 0.000 2.429 357 F HA 0.560 5.097 4.527 0.017 0.000 0.348 357 F C 1.697 177.631 175.800 0.223 0.000 1.109 357 F CA -0.800 57.244 58.000 0.073 0.000 1.232 357 F CB 0.770 39.756 39.000 -0.023 0.000 1.157 357 F HN -0.127 nan 8.300 nan 0.000 0.564 358 R N 0.629 121.375 120.500 0.411 0.000 2.544 358 R HA 0.135 4.473 4.340 -0.003 0.000 0.303 358 R C -0.464 175.939 176.300 0.172 0.000 0.939 358 R CA 0.178 56.397 56.100 0.198 0.000 1.102 358 R CB 0.729 31.056 30.300 0.045 0.000 1.440 358 R HN 0.680 nan 8.270 nan 0.000 0.532 359 S N -1.444 114.434 115.700 0.297 0.000 2.638 359 S HA 0.400 4.868 4.470 -0.003 0.000 0.274 359 S C 0.763 175.443 174.600 0.134 0.000 1.157 359 S CA -0.827 57.477 58.200 0.173 0.000 0.826 359 S CB 1.202 64.419 63.200 0.028 0.000 1.139 359 S HN -0.033 nan 8.310 nan 0.000 0.474 360 L N 0.473 121.693 121.223 -0.005 0.000 2.201 360 L HA 0.014 4.353 4.340 -0.003 0.000 0.212 360 L C 2.687 179.416 176.870 -0.235 0.000 1.105 360 L CA 1.509 56.245 54.840 -0.173 0.000 0.775 360 L CB -0.503 41.388 42.059 -0.280 0.000 0.913 360 L HN 0.843 nan 8.230 nan 0.000 0.440 361 E N 0.758 120.854 120.200 -0.174 0.000 2.072 361 E HA -0.211 4.138 4.350 -0.003 0.000 0.191 361 E C 1.633 178.079 176.600 -0.256 0.000 0.985 361 E CA 1.462 57.752 56.400 -0.183 0.000 0.801 361 E CB -0.032 29.595 29.700 -0.123 0.000 0.750 361 E HN 0.341 nan 8.360 nan 0.000 0.452 362 D N 0.044 120.282 120.400 -0.270 0.000 2.097 362 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 362 D C 1.902 177.708 176.300 -0.823 0.000 0.989 362 D CA 0.868 54.606 54.000 -0.437 0.000 0.827 362 D CB -0.160 40.475 40.800 -0.276 0.000 0.966 362 D HN 0.226 nan 8.370 nan 0.000 0.456 363 I N 0.864 120.948 120.570 -0.810 0.000 2.142 363 I HA -0.199 3.970 4.170 -0.003 0.000 0.240 363 I C 2.479 178.178 176.117 -0.698 0.000 1.078 363 I CA 0.929 61.614 61.300 -1.024 0.000 1.343 363 I CB -0.967 36.425 38.000 -1.014 0.000 1.046 363 I HN 0.057 nan 8.210 nan 0.000 0.405 364 R N 1.074 121.288 120.500 -0.477 0.000 2.103 364 R HA -0.186 4.152 4.340 -0.003 0.000 0.242 364 R C 2.325 178.446 176.300 -0.298 0.000 1.142 364 R CA 2.316 58.217 56.100 -0.332 0.000 0.960 364 R CB -0.007 30.142 30.300 -0.251 0.000 0.858 364 R HN 0.516 nan 8.270 nan 0.000 0.439 365 S N -1.724 113.782 115.700 -0.322 0.000 2.503 365 S HA 0.062 4.530 4.470 -0.003 0.000 0.215 365 S C 1.379 175.819 174.600 -0.267 0.000 1.003 365 S CA -0.108 57.941 58.200 -0.251 0.000 0.910 365 S CB 0.588 63.670 63.200 -0.197 0.000 0.790 365 S HN 0.435 nan 8.310 nan 0.000 0.514 366 Q N 0.257 119.799 119.800 -0.430 0.000 2.254 366 Q HA 0.516 4.855 4.340 -0.003 0.000 0.259 366 Q C 0.449 176.248 176.000 -0.335 0.000 0.815 366 Q CA 0.241 55.834 55.803 -0.350 0.000 0.961 366 Q CB 0.886 29.431 28.738 -0.322 0.000 1.140 366 Q HN 0.564 nan 8.270 nan 0.000 0.502 367 A N 1.042 123.475 122.820 -0.646 0.000 2.371 367 A HA 0.420 4.738 4.320 -0.003 0.000 0.257 367 A C -0.076 177.437 177.584 -0.119 0.000 1.089 367 A CA -0.165 51.636 52.037 -0.395 0.000 0.794 367 A CB 0.930 19.345 19.000 -0.975 0.000 1.029 367 A HN 0.075 nan 8.150 nan 0.000 0.488 368 S N 1.161 116.928 115.700 0.112 0.000 2.489 368 S HA 0.573 5.042 4.470 -0.003 0.000 0.277 368 S C -0.494 174.221 174.600 0.191 0.000 1.230 368 S CA -0.430 57.845 58.200 0.125 0.000 1.053 368 S CB -0.503 62.793 63.200 0.159 0.000 0.955 368 S HN 0.490 nan 8.310 nan 0.000 0.488 369 L N 4.190 125.482 121.223 0.114 0.000 2.346 369 L HA 0.510 4.849 4.340 -0.003 0.000 0.274 369 L C 0.760 177.705 176.870 0.125 0.000 1.007 369 L CA -0.998 53.936 54.840 0.157 0.000 0.818 369 L CB 2.259 44.364 42.059 0.076 0.000 1.284 369 L HN 0.695 nan 8.230 nan 0.000 0.424 370 T N -2.592 112.051 114.554 0.149 0.000 2.788 370 T HA 0.104 4.453 4.350 -0.003 0.000 0.287 370 T C 1.135 175.898 174.700 0.106 0.000 1.007 370 T CA -0.380 61.788 62.100 0.113 0.000 1.005 370 T CB 1.144 70.081 68.868 0.116 0.000 1.012 370 T HN 0.620 nan 8.240 nan 0.000 0.530 371 T N 1.037 115.642 114.554 0.086 0.000 2.699 371 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 371 T C 2.112 176.871 174.700 0.099 0.000 1.036 371 T CA 1.899 64.042 62.100 0.072 0.000 1.147 371 T CB -0.373 68.529 68.868 0.057 0.000 0.862 371 T HN 0.678 nan 8.240 nan 0.000 0.446 372 Q N 0.626 120.515 119.800 0.149 0.000 2.050 372 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 372 Q C 2.609 178.778 176.000 0.280 0.000 0.980 372 Q CA 1.316 57.257 55.803 0.230 0.000 0.840 372 Q CB -0.205 28.765 28.738 0.387 0.000 0.898 372 Q HN 0.623 nan 8.270 nan 0.000 0.424 373 Q N 0.138 120.094 119.800 0.260 0.000 2.124 373 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 373 Q C 2.106 178.209 176.000 0.172 0.000 0.977 373 Q CA 1.251 57.216 55.803 0.271 0.000 0.850 373 Q CB -0.208 28.710 28.738 0.300 0.000 0.901 373 Q HN 0.375 nan 8.270 nan 0.000 0.429 374 A N 0.849 123.730 122.820 0.101 0.000 1.933 374 A HA -0.160 4.159 4.320 -0.003 0.000 0.218 374 A C 2.019 179.592 177.584 -0.020 0.000 1.175 374 A CA 1.083 53.131 52.037 0.017 0.000 0.628 374 A CB -0.520 18.480 19.000 -0.000 0.000 0.814 374 A HN 0.307 nan 8.150 nan 0.000 0.444 375 I N -0.595 119.989 120.570 0.023 0.000 2.353 375 I HA -0.148 4.021 4.170 -0.003 0.000 0.248 375 I C 2.664 178.769 176.117 -0.021 0.000 1.119 375 I CA 1.014 62.308 61.300 -0.009 0.000 1.417 375 I CB -0.545 37.489 38.000 0.057 0.000 1.078 375 I HN 0.402 nan 8.210 nan 0.000 0.421 376 G N 0.999 109.878 108.800 0.133 0.000 2.408 376 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.217 376 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.217 376 G C 1.634 176.565 174.900 0.052 0.000 1.150 376 G CA 0.395 45.607 45.100 0.188 0.000 0.776 376 G HN 0.241 nan 8.290 nan 0.000 0.542 377 L N 0.726 121.991 121.223 0.070 0.000 2.109 377 L HA 0.172 4.510 4.340 -0.003 0.000 0.207 377 L C 2.577 179.389 176.870 -0.096 0.000 1.086 377 L CA 2.092 56.962 54.840 0.049 0.000 0.760 377 L CB -0.468 41.574 42.059 -0.028 0.000 0.910 377 L HN 0.229 nan 8.230 nan 0.000 0.437 378 K N -1.434 118.820 120.400 -0.244 0.000 2.152 378 K HA -0.182 4.136 4.320 -0.003 0.000 0.206 378 K C 0.665 176.894 176.600 -0.617 0.000 1.048 378 K CA 1.464 57.481 56.287 -0.450 0.000 0.933 378 K CB -0.082 32.057 32.500 -0.601 0.000 0.721 378 K HN 0.520 nan 8.250 nan 0.000 0.447 379 H N -1.191 117.626 119.070 -0.422 0.000 2.475 379 H HA 0.006 4.561 4.556 -0.003 0.000 0.276 379 H C 0.394 175.421 175.328 -0.502 0.000 1.126 379 H CA -0.310 55.375 56.048 -0.605 0.000 1.023 379 H CB -0.016 29.031 29.762 -1.190 0.000 1.669 379 H HN 0.239 nan 8.280 nan 0.000 0.573 380 Y N 2.141 122.298 120.300 -0.238 0.000 2.069 380 Y HA -0.362 4.186 4.550 -0.004 0.000 0.278 380 Y C 2.342 178.250 175.900 0.013 0.000 1.175 380 Y CA 2.233 60.289 58.100 -0.073 0.000 1.134 380 Y CB 0.042 38.484 38.460 -0.030 0.000 0.965 380 Y HN 0.093 nan 8.280 nan 0.000 0.498 381 S N -0.062 115.730 115.700 0.154 0.000 2.368 381 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 381 S C 1.533 176.176 174.600 0.073 0.000 1.029 381 S CA 1.283 59.548 58.200 0.109 0.000 0.988 381 S CB -0.400 62.878 63.200 0.130 0.000 0.838 381 S HN 0.534 nan 8.310 nan 0.000 0.462 382 D N 0.941 121.393 120.400 0.087 0.000 2.123 382 D HA -0.053 4.586 4.640 -0.003 0.000 0.196 382 D C 1.197 177.681 176.300 0.306 0.000 0.992 382 D CA 0.886 54.984 54.000 0.164 0.000 0.833 382 D CB -0.292 40.615 40.800 0.179 0.000 0.954 382 D HN 0.311 nan 8.370 nan 0.000 0.455 383 F N 0.203 120.161 119.950 0.014 0.000 2.771 383 F HA 0.113 4.638 4.527 -0.004 0.000 0.299 383 F C 1.971 177.752 175.800 -0.031 0.000 1.177 383 F CA 0.121 58.122 58.000 0.001 0.000 1.450 383 F CB -0.567 38.458 39.000 0.042 0.000 1.114 383 F HN -0.013 nan 8.300 nan 0.000 0.587 384 L N -1.292 120.000 121.223 0.115 0.000 2.590 384 L HA 0.144 4.482 4.340 -0.003 0.000 0.227 384 L C 0.628 177.526 176.870 0.047 0.000 1.099 384 L CA 0.167 55.025 54.840 0.029 0.000 0.872 384 L CB 0.077 42.105 42.059 -0.052 0.000 1.088 384 L HN -0.095 nan 8.230 nan 0.000 0.479 385 E N 0.661 120.904 120.200 0.072 0.000 2.283 385 E HA 0.425 4.773 4.350 -0.003 0.000 0.267 385 E C -0.462 176.169 176.600 0.051 0.000 1.045 385 E CA -0.587 55.848 56.400 0.059 0.000 0.884 385 E CB 1.352 31.093 29.700 0.068 0.000 1.106 385 E HN 0.126 nan 8.360 nan 0.000 0.408 386 R N 1.158 121.681 120.500 0.037 0.000 2.787 386 R HA 0.523 4.862 4.340 -0.003 0.000 0.271 386 R C -0.145 176.173 176.300 0.031 0.000 0.993 386 R CA -0.752 55.364 56.100 0.028 0.000 0.993 386 R CB 1.387 31.699 30.300 0.021 0.000 1.155 386 R HN 0.523 nan 8.270 nan 0.000 0.486 387 M N 0.093 119.711 119.600 0.031 0.000 2.598 387 M HA 0.592 5.070 4.480 -0.003 0.000 0.317 387 M C -2.626 173.698 176.300 0.040 0.000 1.179 387 M CA -2.412 52.909 55.300 0.036 0.000 0.936 387 M CB 2.079 34.700 32.600 0.035 0.000 1.713 387 M HN 0.148 nan 8.290 nan 0.000 0.460 388 P HA 0.064 nan 4.420 nan 0.000 0.266 388 P C -0.121 177.220 177.300 0.068 0.000 1.195 388 P CA -0.112 63.014 63.100 0.043 0.000 0.768 388 P CB 0.353 32.075 31.700 0.036 0.000 0.838 389 R N 2.277 122.824 120.500 0.077 0.000 2.159 389 R HA -0.204 4.135 4.340 -0.003 0.000 0.237 389 R C 0.980 177.396 176.300 0.193 0.000 1.131 389 R CA 1.596 57.789 56.100 0.156 0.000 0.982 389 R CB -0.796 29.552 30.300 0.080 0.000 0.868 389 R HN 0.286 nan 8.270 nan 0.000 0.453 390 E N 1.186 121.453 120.200 0.111 0.000 2.160 390 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 390 E C 1.792 178.442 176.600 0.083 0.000 0.991 390 E CA 1.645 58.103 56.400 0.096 0.000 0.810 390 E CB -0.067 29.667 29.700 0.055 0.000 0.742 390 E HN 0.621 nan 8.360 nan 0.000 0.466 391 E N -0.119 120.123 120.200 0.070 0.000 2.158 391 E HA -0.071 4.278 4.350 -0.003 0.000 0.191 391 E C 1.919 178.545 176.600 0.043 0.000 0.982 391 E CA 0.706 57.137 56.400 0.053 0.000 0.823 391 E CB -0.031 29.697 29.700 0.047 0.000 0.766 391 E HN 0.252 nan 8.360 nan 0.000 0.468 392 A N 0.391 123.240 122.820 0.048 0.000 1.933 392 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 392 A C 2.337 179.834 177.584 -0.145 0.000 1.175 392 A CA 1.920 53.935 52.037 -0.037 0.000 0.628 392 A CB -0.911 18.091 19.000 0.004 0.000 0.814 392 A HN 0.303 nan 8.150 nan 0.000 0.444 393 T N 0.223 114.754 114.554 -0.039 0.000 2.684 393 T HA -0.162 4.187 4.350 -0.003 0.000 0.267 393 T C 1.727 176.400 174.700 -0.046 0.000 1.036 393 T CA 1.742 63.816 62.100 -0.043 0.000 1.148 393 T CB -0.316 68.623 68.868 0.120 0.000 0.863 393 T HN 0.686 nan 8.240 nan 0.000 0.436 394 E N 0.469 120.665 120.200 -0.008 0.000 2.110 394 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 394 E C 2.152 178.734 176.600 -0.029 0.000 0.988 394 E CA 0.869 57.261 56.400 -0.015 0.000 0.804 394 E CB -0.256 29.451 29.700 0.012 0.000 0.745 394 E HN 0.492 nan 8.360 nan 0.000 0.458 395 I N 1.082 121.661 120.570 0.015 0.000 2.286 395 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 395 I C 2.691 178.813 176.117 0.010 0.000 1.104 395 I CA 0.792 62.150 61.300 0.097 0.000 1.397 395 I CB -0.120 37.980 38.000 0.167 0.000 1.072 395 I HN 0.076 nan 8.210 nan 0.000 0.417 396 E N 0.863 121.019 120.200 -0.072 0.000 2.150 396 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 396 E C 2.019 178.569 176.600 -0.084 0.000 0.985 396 E CA 1.211 57.553 56.400 -0.096 0.000 0.814 396 E CB 0.082 29.656 29.700 -0.210 0.000 0.752 396 E HN 0.437 nan 8.360 nan 0.000 0.466 397 Q N -0.162 119.583 119.800 -0.091 0.000 2.123 397 Q HA -0.046 4.293 4.340 -0.003 0.000 0.199 397 Q C 2.139 178.060 176.000 -0.131 0.000 0.966 397 Q CA 1.463 57.212 55.803 -0.090 0.000 0.845 397 Q CB -0.398 28.297 28.738 -0.072 0.000 0.907 397 Q HN 0.279 nan 8.270 nan 0.000 0.439 398 T N 0.715 115.152 114.554 -0.196 0.000 2.821 398 T HA -0.060 4.288 4.350 -0.003 0.000 0.267 398 T C 2.084 176.618 174.700 -0.276 0.000 1.046 398 T CA 1.072 62.965 62.100 -0.345 0.000 1.139 398 T CB -0.098 68.327 68.868 -0.738 0.000 0.871 398 T HN 0.015 nan 8.240 nan 0.000 0.454 399 V N 1.535 121.353 119.914 -0.160 0.000 2.270 399 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 399 V C 2.673 178.731 176.094 -0.061 0.000 1.043 399 V CA 1.820 64.090 62.300 -0.050 0.000 1.014 399 V CB -0.692 31.158 31.823 0.045 0.000 0.645 399 V HN 0.480 nan 8.190 nan 0.000 0.447 400 Q N 0.177 119.933 119.800 -0.073 0.000 2.096 400 Q HA -0.275 4.063 4.340 -0.003 0.000 0.204 400 Q C 2.272 178.205 176.000 -0.111 0.000 0.982 400 Q CA 1.964 57.713 55.803 -0.089 0.000 0.850 400 Q CB -0.092 28.600 28.738 -0.077 0.000 0.901 400 Q HN 0.605 nan 8.270 nan 0.000 0.422 401 K N -0.099 120.238 120.400 -0.106 0.000 2.026 401 K HA -0.118 4.201 4.320 -0.003 0.000 0.208 401 K C 2.085 178.631 176.600 -0.089 0.000 1.048 401 K CA 1.220 57.447 56.287 -0.100 0.000 0.929 401 K CB -0.187 32.254 32.500 -0.100 0.000 0.713 401 K HN 0.275 nan 8.250 nan 0.000 0.439 402 A N 1.228 124.006 122.820 -0.071 0.000 2.015 402 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 402 A C 2.260 179.858 177.584 0.022 0.000 1.163 402 A CA 1.623 53.662 52.037 0.003 0.000 0.646 402 A CB -0.444 18.569 19.000 0.022 0.000 0.806 402 A HN 0.334 nan 8.150 nan 0.000 0.448 403 A N -0.527 122.222 122.820 -0.118 0.000 1.874 403 A HA -0.120 4.199 4.320 -0.003 0.000 0.214 403 A C 2.054 179.200 177.584 -0.729 0.000 1.189 403 A CA 1.334 53.130 52.037 -0.402 0.000 0.615 403 A CB -0.507 18.339 19.000 -0.256 0.000 0.830 403 A HN 0.581 nan 8.150 nan 0.000 0.443 404 Q N -0.399 119.167 119.800 -0.388 0.000 2.364 404 Q HA 0.016 4.355 4.340 -0.003 0.000 0.207 404 Q C 2.179 178.026 176.000 -0.256 0.000 0.970 404 Q CA 0.774 56.382 55.803 -0.326 0.000 0.888 404 Q CB -0.336 28.281 28.738 -0.202 0.000 0.951 404 Q HN 0.675 nan 8.270 nan 0.000 0.469 405 A N 1.166 123.874 122.820 -0.186 0.000 1.978 405 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 405 A C 1.574 179.177 177.584 0.031 0.000 1.170 405 A CA 1.236 53.247 52.037 -0.044 0.000 0.636 405 A CB -0.559 18.461 19.000 0.034 0.000 0.810 405 A HN 0.577 nan 8.150 nan 0.000 0.448 406 F N -3.125 116.813 119.950 -0.020 0.000 2.661 406 F HA 0.478 5.003 4.527 -0.003 0.000 0.306 406 F C -0.023 175.775 175.800 -0.003 0.000 1.094 406 F CA -0.358 57.635 58.000 -0.012 0.000 1.254 406 F CB 0.330 39.323 39.000 -0.011 0.000 1.040 406 F HN 0.117 nan 8.300 nan 0.000 0.562 407 N N 0.918 119.443 118.700 -0.291 0.000 3.570 407 N HA -0.049 4.689 4.740 -0.003 0.000 0.193 407 N C 0.425 175.808 175.510 -0.212 0.000 1.465 407 N CA 0.785 53.730 53.050 -0.174 0.000 0.791 407 N CB 0.625 39.036 38.487 -0.127 0.000 1.677 407 N HN 0.149 nan 8.380 nan 0.000 0.678 408 S N -0.194 115.426 115.700 -0.133 0.000 2.462 408 S HA -0.087 4.381 4.470 -0.003 0.000 0.243 408 S C 1.724 176.224 174.600 -0.167 0.000 1.003 408 S CA 1.348 59.466 58.200 -0.136 0.000 0.970 408 S CB -0.179 62.971 63.200 -0.083 0.000 0.762 408 S HN 0.504 nan 8.310 nan 0.000 0.510 409 G N 0.657 109.355 108.800 -0.171 0.000 2.813 409 G HA2 0.287 4.245 3.960 -0.003 0.000 0.209 409 G HA3 0.287 4.245 3.960 -0.003 0.000 0.209 409 G C 0.369 174.845 174.900 -0.706 0.000 1.150 409 G CA -0.435 44.461 45.100 -0.340 0.000 0.785 409 G HN 0.486 nan 8.290 nan 0.000 0.535 410 L N 1.150 122.068 121.223 -0.507 0.000 2.455 410 L HA 0.198 4.537 4.340 -0.003 0.000 0.272 410 L C -0.124 176.548 176.870 -0.330 0.000 1.174 410 L CA -0.661 53.913 54.840 -0.443 0.000 0.869 410 L CB 1.140 43.013 42.059 -0.311 0.000 1.130 410 L HN 0.032 nan 8.230 nan 0.000 0.474 411 L N 4.937 125.976 121.223 -0.306 0.000 2.257 411 L HA 0.349 4.687 4.340 -0.003 0.000 0.290 411 L C -0.664 176.131 176.870 -0.125 0.000 1.044 411 L CA 0.133 54.846 54.840 -0.211 0.000 0.810 411 L CB 0.751 42.650 42.059 -0.268 0.000 1.193 411 L HN 0.588 nan 8.230 nan 0.000 0.425 412 C N 4.638 123.898 119.300 -0.066 0.000 2.345 412 C HA 0.832 5.291 4.460 -0.003 0.000 0.323 412 C C -0.344 174.674 174.990 0.046 0.000 1.276 412 C CA -0.927 58.085 59.018 -0.011 0.000 1.543 412 C CB 1.151 28.868 27.740 -0.038 0.000 2.211 412 C HN 0.608 nan 8.230 nan 0.000 0.493 413 V N 2.444 122.422 119.914 0.107 0.000 2.760 413 V HA 0.739 4.858 4.120 -0.003 0.000 0.309 413 V C 0.101 176.266 176.094 0.118 0.000 1.077 413 V CA -0.495 61.887 62.300 0.136 0.000 0.910 413 V CB 1.818 33.776 31.823 0.224 0.000 1.008 413 V HN 1.032 nan 8.190 nan 0.000 0.424 414 A N 2.803 125.651 122.820 0.046 0.000 2.320 414 A HA 0.642 4.961 4.320 -0.003 0.000 0.287 414 A C 0.218 177.845 177.584 0.071 0.000 1.181 414 A CA -0.146 51.854 52.037 -0.061 0.000 0.831 414 A CB 0.181 18.904 19.000 -0.462 0.000 1.102 414 A HN 0.953 nan 8.150 nan 0.000 0.513 415 C N 1.298 120.582 119.300 -0.026 0.000 3.015 415 C HA 0.919 5.377 4.460 -0.003 0.000 0.161 415 C C 1.823 176.742 174.990 -0.119 0.000 2.859 415 C CA 0.461 59.452 59.018 -0.046 0.000 1.951 415 C CB -0.533 27.160 27.740 -0.079 0.000 3.072 415 C HN 1.748 nan 8.230 nan 0.000 0.388 416 G N 1.115 109.766 108.800 -0.247 0.000 2.581 416 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.291 416 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.291 416 G C 1.040 175.888 174.900 -0.085 0.000 1.277 416 G CA 1.375 46.350 45.100 -0.209 0.000 0.959 416 G HN 1.578 nan 8.290 nan 0.000 0.554 417 S N -1.333 114.330 115.700 -0.060 0.000 2.440 417 S HA -0.162 4.306 4.470 -0.003 0.000 0.238 417 S C 1.953 176.552 174.600 -0.001 0.000 1.010 417 S CA 2.149 60.329 58.200 -0.034 0.000 0.972 417 S CB -0.374 62.811 63.200 -0.024 0.000 0.774 417 S HN 1.076 nan 8.310 nan 0.000 0.501 418 Y N 2.650 122.899 120.300 -0.086 0.000 2.114 418 Y HA -0.064 4.484 4.550 -0.003 0.000 0.284 418 Y C 2.794 178.661 175.900 -0.055 0.000 1.143 418 Y CA 1.948 60.011 58.100 -0.062 0.000 1.135 418 Y CB -0.423 38.002 38.460 -0.058 0.000 0.980 418 Y HN 0.192 nan 8.280 nan 0.000 0.499 419 R N 0.384 120.933 120.500 0.082 0.000 2.148 419 R HA -0.071 4.267 4.340 -0.003 0.000 0.227 419 R C 1.909 178.155 176.300 -0.090 0.000 1.103 419 R CA 1.043 57.140 56.100 -0.005 0.000 0.983 419 R CB -0.129 30.209 30.300 0.063 0.000 0.874 419 R HN 0.309 nan 8.270 nan 0.000 0.451 420 R N -0.402 120.042 120.500 -0.094 0.000 2.323 420 R HA 0.045 4.383 4.340 -0.003 0.000 0.198 420 R C 0.651 176.877 176.300 -0.123 0.000 0.988 420 R CA 0.666 56.698 56.100 -0.114 0.000 1.041 420 R CB 0.261 30.493 30.300 -0.112 0.000 0.926 420 R HN 0.481 nan 8.270 nan 0.000 0.476 421 G N 2.004 110.706 108.800 -0.163 0.000 2.176 421 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.252 421 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.252 421 G C -0.158 174.660 174.900 -0.137 0.000 1.024 421 G CA 0.107 45.102 45.100 -0.176 0.000 0.755 421 G HN 0.283 nan 8.290 nan 0.000 0.507 422 K N -0.418 119.913 120.400 -0.115 0.000 2.202 422 K HA 0.622 4.941 4.320 -0.003 0.000 0.264 422 K C 1.715 178.276 176.600 -0.065 0.000 1.010 422 K CA -0.033 56.210 56.287 -0.073 0.000 0.940 422 K CB 0.926 33.398 32.500 -0.047 0.000 0.983 422 K HN 0.292 nan 8.250 nan 0.000 0.475 423 A N 1.448 124.243 122.820 -0.042 0.000 1.930 423 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 423 A C 1.004 178.585 177.584 -0.004 0.000 1.175 423 A CA 1.649 53.670 52.037 -0.027 0.000 0.627 423 A CB -0.388 18.600 19.000 -0.020 0.000 0.815 423 A HN 0.805 nan 8.150 nan 0.000 0.443 424 T N -4.472 110.083 114.554 0.002 0.000 2.924 424 T HA 0.590 4.939 4.350 -0.003 0.000 0.291 424 T C -0.770 173.944 174.700 0.023 0.000 1.045 424 T CA -0.860 61.251 62.100 0.019 0.000 1.015 424 T CB 1.573 70.449 68.868 0.015 0.000 1.103 424 T HN 0.259 nan 8.240 nan 0.000 0.496 425 C N 1.029 120.350 119.300 0.035 0.000 2.547 425 C HA 0.781 5.239 4.460 -0.003 0.000 0.313 425 C C 1.905 176.902 174.990 0.011 0.000 1.191 425 C CA -0.394 58.641 59.018 0.028 0.000 1.474 425 C CB 1.135 28.910 27.740 0.058 0.000 2.081 425 C HN 1.199 nan 8.230 nan 0.000 0.476 426 G N 1.189 109.987 108.800 -0.005 0.000 2.402 426 G HA2 0.127 4.085 3.960 -0.003 0.000 0.216 426 G HA3 0.127 4.085 3.960 -0.003 0.000 0.216 426 G C 0.136 175.017 174.900 -0.032 0.000 1.162 426 G CA 1.537 46.630 45.100 -0.011 0.000 0.777 426 G HN 0.890 nan 8.290 nan 0.000 0.539 427 D N -2.210 118.161 120.400 -0.048 0.000 2.812 427 D HA 0.461 5.100 4.640 -0.003 0.000 0.318 427 D C -1.171 175.088 176.300 -0.068 0.000 1.234 427 D CA -0.821 53.136 54.000 -0.071 0.000 0.989 427 D CB 1.278 42.020 40.800 -0.097 0.000 1.442 427 D HN -0.024 nan 8.370 nan 0.000 0.537 428 V N 0.497 120.368 119.914 -0.071 0.000 2.444 428 V HA 0.386 4.505 4.120 -0.003 0.000 0.294 428 V C -1.059 174.977 176.094 -0.096 0.000 1.022 428 V CA -0.815 61.434 62.300 -0.087 0.000 0.850 428 V CB 1.468 33.259 31.823 -0.054 0.000 0.992 428 V HN 0.467 nan 8.190 nan 0.000 0.426 429 D N 4.203 124.475 120.400 -0.214 0.000 2.373 429 D HA 0.373 5.012 4.640 -0.003 0.000 0.227 429 D C -0.546 175.695 176.300 -0.098 0.000 1.091 429 D CA -0.063 53.709 54.000 -0.379 0.000 0.840 429 D CB 2.338 42.438 40.800 -1.168 0.000 1.060 429 D HN 0.262 nan 8.370 nan 0.000 0.502 430 V N 3.537 123.597 119.914 0.242 0.000 2.347 430 V HA 0.195 4.314 4.120 -0.003 0.000 0.280 430 V C -0.037 176.322 176.094 0.442 0.000 1.021 430 V CA -0.895 61.567 62.300 0.270 0.000 0.847 430 V CB 1.551 33.477 31.823 0.172 0.000 0.990 430 V HN 0.325 nan 8.190 nan 0.000 0.444 431 L N 7.519 128.982 121.223 0.400 0.000 2.289 431 L HA 0.676 5.015 4.340 -0.003 0.000 0.285 431 L C -0.543 176.433 176.870 0.177 0.000 1.049 431 L CA 0.185 55.219 54.840 0.324 0.000 0.804 431 L CB 0.893 43.201 42.059 0.415 0.000 1.195 431 L HN 0.533 nan 8.230 nan 0.000 0.428 432 I N 4.668 125.294 120.570 0.093 0.000 2.498 432 I HA 0.538 4.706 4.170 -0.003 0.000 0.290 432 I C -0.079 176.024 176.117 -0.023 0.000 1.032 432 I CA -0.316 60.986 61.300 0.004 0.000 1.073 432 I CB 2.121 40.094 38.000 -0.046 0.000 1.251 432 I HN 0.688 nan 8.210 nan 0.000 0.426 433 T N 3.261 117.759 114.554 -0.094 0.000 2.754 433 T HA 0.450 4.798 4.350 -0.003 0.000 0.296 433 T C -1.868 172.776 174.700 -0.094 0.000 1.205 433 T CA -0.432 61.604 62.100 -0.108 0.000 1.009 433 T CB 1.688 70.425 68.868 -0.219 0.000 1.368 433 T HN 0.586 nan 8.240 nan 0.000 0.509 434 H N 0.693 119.683 119.070 -0.134 0.000 2.877 434 H HA 0.389 4.944 4.556 -0.003 0.000 0.347 434 H C -2.352 172.744 175.328 -0.387 0.000 1.042 434 H CA -1.743 54.199 56.048 -0.177 0.000 1.276 434 H CB 2.543 32.270 29.762 -0.058 0.000 1.681 434 H HN 0.293 nan 8.280 nan 0.000 0.521 435 P HA -0.158 nan 4.420 nan 0.000 0.217 435 P C 0.861 177.860 177.300 -0.501 0.000 1.148 435 P CA 1.740 64.277 63.100 -0.939 0.000 0.828 435 P CB 0.384 31.773 31.700 -0.518 0.000 0.783 436 D N -1.702 118.657 120.400 -0.068 0.000 2.183 436 D HA -0.014 4.624 4.640 -0.003 0.000 0.203 436 D C 1.452 177.703 176.300 -0.081 0.000 0.969 436 D CA 1.392 55.316 54.000 -0.127 0.000 0.842 436 D CB -1.090 39.586 40.800 -0.206 0.000 0.957 436 D HN 0.202 nan 8.370 nan 0.000 0.484 437 G N -1.612 107.170 108.800 -0.030 0.000 2.134 437 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.209 437 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.209 437 G C 1.022 176.042 174.900 0.201 0.000 0.993 437 G CA 0.721 45.882 45.100 0.102 0.000 0.669 437 G HN 0.791 nan 8.290 nan 0.000 0.519 438 R N -1.100 119.489 120.500 0.148 0.000 2.773 438 R HA 0.599 4.937 4.340 -0.003 0.000 0.196 438 R C 1.956 178.210 176.300 -0.077 0.000 0.938 438 R CA 1.524 57.655 56.100 0.051 0.000 1.265 438 R CB -0.585 29.700 30.300 -0.025 0.000 1.668 438 R HN 0.696 nan 8.270 nan 0.000 0.583 439 S N 1.573 117.210 115.700 -0.105 0.000 2.727 439 S HA -0.026 4.442 4.470 -0.003 0.000 0.226 439 S C 1.139 175.756 174.600 0.028 0.000 0.963 439 S CA 0.602 58.714 58.200 -0.146 0.000 0.950 439 S CB -0.486 62.456 63.200 -0.431 0.000 0.779 439 S HN 0.831 nan 8.310 nan 0.000 0.532 440 H N 0.033 119.107 119.070 0.007 0.000 2.586 440 H HA 0.285 4.839 4.556 -0.003 0.000 0.273 440 H C 0.111 175.464 175.328 0.041 0.000 0.997 440 H CA -0.434 55.644 56.048 0.049 0.000 1.177 440 H CB -0.085 29.715 29.762 0.063 0.000 1.471 440 H HN 0.219 nan 8.280 nan 0.000 0.538 441 R N 1.203 121.424 120.500 -0.466 0.000 2.347 441 R HA 0.278 4.616 4.340 -0.003 0.000 0.304 441 R C 0.519 176.765 176.300 -0.089 0.000 1.072 441 R CA 0.348 56.266 56.100 -0.303 0.000 0.980 441 R CB 0.476 30.598 30.300 -0.296 0.000 0.986 441 R HN 0.461 nan 8.270 nan 0.000 0.448 442 G N 3.388 112.181 108.800 -0.011 0.000 2.350 442 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.298 442 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.298 442 G C 0.457 175.378 174.900 0.035 0.000 1.037 442 G CA 0.657 45.778 45.100 0.036 0.000 1.074 442 G HN 0.843 nan 8.290 nan 0.000 0.511 443 I N -4.859 115.741 120.570 0.049 0.000 4.139 443 I HA 0.405 4.574 4.170 -0.003 0.000 0.320 443 I C 2.082 178.220 176.117 0.035 0.000 1.290 443 I CA -0.240 61.092 61.300 0.053 0.000 1.253 443 I CB -0.102 37.989 38.000 0.153 0.000 1.122 443 I HN 0.091 nan 8.210 nan 0.000 0.421 444 F N 3.151 123.141 119.950 0.065 0.000 2.120 444 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 444 F C 3.025 178.816 175.800 -0.015 0.000 1.095 444 F CA 2.495 60.522 58.000 0.045 0.000 1.249 444 F CB -0.123 38.914 39.000 0.062 0.000 0.995 444 F HN 0.304 nan 8.300 nan 0.000 0.480 445 S N 0.471 116.266 115.700 0.158 0.000 2.359 445 S HA -0.302 4.167 4.470 -0.003 0.000 0.222 445 S C 1.988 176.553 174.600 -0.057 0.000 1.038 445 S CA 1.526 59.749 58.200 0.039 0.000 1.051 445 S CB -0.815 62.386 63.200 0.001 0.000 0.944 445 S HN 0.371 nan 8.310 nan 0.000 0.433 446 R N 0.485 120.869 120.500 -0.193 0.000 2.081 446 R HA 0.084 4.422 4.340 -0.003 0.000 0.235 446 R C 2.507 178.633 176.300 -0.291 0.000 1.131 446 R CA 1.315 57.164 56.100 -0.418 0.000 0.960 446 R CB -0.650 29.048 30.300 -1.003 0.000 0.856 446 R HN 0.430 nan 8.270 nan 0.000 0.436 447 L N 1.000 122.166 121.223 -0.096 0.000 1.994 447 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 447 L C 1.906 178.810 176.870 0.057 0.000 1.071 447 L CA 1.710 56.628 54.840 0.131 0.000 0.745 447 L CB -0.422 41.745 42.059 0.180 0.000 0.892 447 L HN 0.138 nan 8.230 nan 0.000 0.431 448 L N -0.614 120.630 121.223 0.035 0.000 2.083 448 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 448 L C 1.830 178.692 176.870 -0.013 0.000 1.083 448 L CA 1.291 56.111 54.840 -0.032 0.000 0.752 448 L CB -0.740 41.293 42.059 -0.045 0.000 0.899 448 L HN 0.338 nan 8.230 nan 0.000 0.433 449 D N -1.323 119.070 120.400 -0.012 0.000 2.355 449 D HA -0.075 4.564 4.640 -0.003 0.000 0.218 449 D C 2.137 178.434 176.300 -0.006 0.000 1.004 449 D CA 0.699 54.692 54.000 -0.011 0.000 0.880 449 D CB 0.538 41.322 40.800 -0.027 0.000 0.911 449 D HN 0.159 nan 8.370 nan 0.000 0.528 450 S N -0.105 115.596 115.700 0.001 0.000 2.427 450 S HA 0.067 4.536 4.470 -0.003 0.000 0.224 450 S C 1.932 176.562 174.600 0.049 0.000 1.047 450 S CA -0.065 58.150 58.200 0.024 0.000 0.953 450 S CB 0.095 63.329 63.200 0.057 0.000 0.824 450 S HN 0.112 nan 8.310 nan 0.000 0.502 451 L N 0.881 122.143 121.223 0.066 0.000 2.291 451 L HA 0.152 4.491 4.340 -0.003 0.000 0.214 451 L C 2.642 179.591 176.870 0.132 0.000 1.120 451 L CA 0.667 55.580 54.840 0.122 0.000 0.799 451 L CB -0.256 41.905 42.059 0.171 0.000 0.925 451 L HN 0.235 nan 8.230 nan 0.000 0.446 452 R N -0.614 119.931 120.500 0.075 0.000 2.193 452 R HA -0.073 4.266 4.340 -0.003 0.000 0.213 452 R C 2.219 178.556 176.300 0.062 0.000 1.055 452 R CA 0.612 56.752 56.100 0.067 0.000 0.995 452 R CB -0.016 30.310 30.300 0.043 0.000 0.893 452 R HN 0.460 nan 8.270 nan 0.000 0.459 453 Q N 0.934 120.764 119.800 0.051 0.000 1.993 453 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 453 Q C 1.457 177.487 176.000 0.051 0.000 0.984 453 Q CA 1.831 57.658 55.803 0.040 0.000 0.837 453 Q CB -0.102 28.653 28.738 0.028 0.000 0.902 453 Q HN 0.507 nan 8.270 nan 0.000 0.423 454 E N 0.231 120.466 120.200 0.060 0.000 2.520 454 E HA 0.040 4.389 4.350 -0.003 0.000 0.201 454 E C 0.641 177.303 176.600 0.103 0.000 1.122 454 E CA 0.346 56.784 56.400 0.064 0.000 0.896 454 E CB -0.344 29.381 29.700 0.041 0.000 0.891 454 E HN 0.420 nan 8.360 nan 0.000 0.533 455 G N 1.224 110.087 108.800 0.106 0.000 2.283 455 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.280 455 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.280 455 G C 0.204 175.202 174.900 0.163 0.000 1.029 455 G CA 0.503 45.669 45.100 0.110 0.000 0.840 455 G HN 0.468 nan 8.290 nan 0.000 0.505 456 F N -0.016 119.945 119.950 0.017 0.000 2.234 456 F HA 0.367 4.893 4.527 -0.002 0.000 0.296 456 F C 1.486 177.306 175.800 0.034 0.000 1.089 456 F CA 0.371 58.380 58.000 0.015 0.000 1.343 456 F CB 0.106 39.111 39.000 0.008 0.000 1.040 456 F HN 0.152 nan 8.300 nan 0.000 0.498 457 L N 1.030 122.254 121.223 0.001 0.000 2.305 457 L HA 0.212 4.550 4.340 -0.003 0.000 0.281 457 L C 1.372 178.245 176.870 0.005 0.000 1.085 457 L CA 0.254 55.056 54.840 -0.064 0.000 0.813 457 L CB 1.345 43.425 42.059 0.035 0.000 1.157 457 L HN 0.150 nan 8.230 nan 0.000 0.436 458 T N -2.565 111.998 114.554 0.016 0.000 3.018 458 T HA 0.226 4.574 4.350 -0.003 0.000 0.246 458 T C 0.127 174.885 174.700 0.096 0.000 1.026 458 T CA -0.063 62.090 62.100 0.089 0.000 1.081 458 T CB 0.286 69.272 68.868 0.195 0.000 0.970 458 T HN 0.568 nan 8.240 nan 0.000 0.475 459 D N 0.645 121.095 120.400 0.082 0.000 2.655 459 D HA 0.534 5.173 4.640 -0.003 0.000 0.229 459 D C -1.876 174.455 176.300 0.052 0.000 1.229 459 D CA -0.696 53.347 54.000 0.073 0.000 0.807 459 D CB 1.633 42.490 40.800 0.096 0.000 1.514 459 D HN 0.024 nan 8.370 nan 0.000 0.444 460 D N 1.105 121.523 120.400 0.030 0.000 2.375 460 D HA 0.347 4.985 4.640 -0.003 0.000 0.247 460 D C 0.414 176.632 176.300 -0.137 0.000 1.061 460 D CA -0.452 53.532 54.000 -0.028 0.000 0.834 460 D CB 2.412 43.267 40.800 0.092 0.000 1.247 460 D HN 0.260 nan 8.370 nan 0.000 0.489 461 L N 0.441 121.479 121.223 -0.308 0.000 2.433 461 L HA 0.226 4.565 4.340 -0.003 0.000 0.200 461 L C 0.287 177.056 176.870 -0.167 0.000 1.059 461 L CA 0.435 55.083 54.840 -0.320 0.000 0.835 461 L CB 0.509 42.099 42.059 -0.781 0.000 1.076 461 L HN 0.110 nan 8.230 nan 0.000 0.481 462 V N -0.437 119.339 119.914 -0.230 0.000 2.488 462 V HA 0.419 4.537 4.120 -0.003 0.000 0.293 462 V C -0.796 175.195 176.094 -0.171 0.000 1.027 462 V CA -0.300 61.934 62.300 -0.110 0.000 0.862 462 V CB 1.602 33.416 31.823 -0.016 0.000 1.008 462 V HN 0.142 nan 8.190 nan 0.000 0.428 463 S N 4.136 119.790 115.700 -0.077 0.000 2.357 463 S HA 0.221 4.689 4.470 -0.003 0.000 0.209 463 S C -0.641 173.938 174.600 -0.034 0.000 0.981 463 S CA -0.481 57.696 58.200 -0.037 0.000 1.106 463 S CB 0.853 64.129 63.200 0.126 0.000 1.266 463 S HN 0.826 nan 8.310 nan 0.000 0.410 464 Q N 3.028 122.788 119.800 -0.067 0.000 2.664 464 Q HA 0.249 4.588 4.340 -0.003 0.000 0.223 464 Q C 0.541 176.516 176.000 -0.042 0.000 1.298 464 Q CA -0.019 55.762 55.803 -0.037 0.000 0.965 464 Q CB 0.219 28.941 28.738 -0.027 0.000 1.510 464 Q HN 0.704 nan 8.270 nan 0.000 0.567 465 E N 1.377 121.566 120.200 -0.018 0.000 2.442 465 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 465 E C 1.058 177.667 176.600 0.015 0.000 1.030 465 E CA 0.366 56.766 56.400 0.000 0.000 0.869 465 E CB 0.435 30.146 29.700 0.018 0.000 0.857 465 E HN 0.642 nan 8.360 nan 0.000 0.505 466 E N 1.052 121.259 120.200 0.012 0.000 2.482 466 E HA -0.085 4.264 4.350 -0.003 0.000 0.196 466 E C 0.328 176.938 176.600 0.016 0.000 1.047 466 E CA 0.370 56.778 56.400 0.014 0.000 0.869 466 E CB -0.031 29.676 29.700 0.012 0.000 0.836 466 E HN 0.009 nan 8.360 nan 0.000 0.520 467 N N 0.689 119.400 118.700 0.017 0.000 2.408 467 N HA 0.158 4.897 4.740 -0.003 0.000 0.280 467 N C 0.652 176.184 175.510 0.038 0.000 1.002 467 N CA 0.139 53.203 53.050 0.023 0.000 0.907 467 N CB 1.652 40.151 38.487 0.020 0.000 1.161 467 N HN 0.076 nan 8.380 nan 0.000 0.488 468 G N 1.887 110.710 108.800 0.039 0.000 2.559 468 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.216 468 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.216 468 G C 0.645 175.590 174.900 0.075 0.000 1.126 468 G CA 0.629 45.760 45.100 0.052 0.000 0.778 468 G HN 0.539 nan 8.290 nan 0.000 0.543 469 Q N -0.065 119.778 119.800 0.071 0.000 2.237 469 Q HA 0.239 4.577 4.340 -0.003 0.000 0.252 469 Q C 0.554 176.626 176.000 0.120 0.000 0.877 469 Q CA -0.262 55.597 55.803 0.092 0.000 1.011 469 Q CB 0.368 29.145 28.738 0.065 0.000 1.118 469 Q HN 0.579 nan 8.270 nan 0.000 0.458 470 Q N 0.494 120.371 119.800 0.128 0.000 2.286 470 Q HA -0.082 4.256 4.340 -0.003 0.000 0.290 470 Q C 0.296 176.433 176.000 0.228 0.000 1.049 470 Q CA 0.753 56.597 55.803 0.068 0.000 0.923 470 Q CB 0.690 29.363 28.738 -0.107 0.000 1.183 470 Q HN 0.402 nan 8.270 nan 0.000 0.383 471 Q N 2.461 122.356 119.800 0.158 0.000 2.402 471 Q HA 0.096 4.434 4.340 -0.003 0.000 0.231 471 Q C -0.391 175.788 176.000 0.298 0.000 0.888 471 Q CA 0.467 56.434 55.803 0.273 0.000 0.938 471 Q CB 0.711 29.550 28.738 0.168 0.000 1.086 471 Q HN 0.544 nan 8.270 nan 0.000 0.543 472 K N -0.944 119.501 120.400 0.075 0.000 2.482 472 K HA 0.409 4.727 4.320 -0.003 0.000 0.257 472 K C -1.824 174.725 176.600 -0.086 0.000 0.969 472 K CA -0.945 55.407 56.287 0.108 0.000 0.842 472 K CB 1.798 34.355 32.500 0.096 0.000 1.359 472 K HN -0.119 nan 8.250 nan 0.000 0.441 473 Y N 2.276 122.568 120.300 -0.012 0.000 2.346 473 Y HA 0.456 5.006 4.550 -0.001 0.000 0.332 473 Y C -1.975 173.959 175.900 0.058 0.000 0.985 473 Y CA -0.889 57.182 58.100 -0.049 0.000 1.112 473 Y CB 1.492 39.985 38.460 0.054 0.000 1.170 473 Y HN 0.562 nan 8.280 nan 0.000 0.447 474 L N 7.347 128.151 121.223 -0.699 0.000 2.319 474 L HA 0.863 5.201 4.340 -0.003 0.000 0.281 474 L C 0.168 176.470 176.870 -0.946 0.000 1.005 474 L CA -0.523 53.991 54.840 -0.544 0.000 0.828 474 L CB 1.389 43.314 42.059 -0.223 0.000 1.227 474 L HN 0.903 nan 8.230 nan 0.000 0.415 475 G N 2.385 110.727 108.800 -0.762 0.000 2.815 475 G HA2 0.721 4.679 3.960 -0.003 0.000 0.305 475 G HA3 0.721 4.679 3.960 -0.003 0.000 0.305 475 G C -1.626 173.135 174.900 -0.232 0.000 1.277 475 G CA -0.421 44.380 45.100 -0.498 0.000 0.795 475 G HN 0.181 nan 8.290 nan 0.000 0.528 476 V N -0.134 119.729 119.914 -0.085 0.000 2.709 476 V HA 0.626 4.744 4.120 -0.003 0.000 0.308 476 V C 0.053 176.079 176.094 -0.113 0.000 1.062 476 V CA -0.681 61.563 62.300 -0.093 0.000 0.901 476 V CB 0.831 32.620 31.823 -0.057 0.000 1.003 476 V HN 1.364 nan 8.190 nan 0.000 0.425 477 C N 3.381 122.542 119.300 -0.232 0.000 3.154 477 C HA 0.989 5.447 4.460 -0.003 0.000 0.312 477 C C -0.676 174.048 174.990 -0.443 0.000 1.349 477 C CA -0.961 57.734 59.018 -0.539 0.000 1.518 477 C CB 2.051 29.095 27.740 -1.159 0.000 1.934 477 C HN 1.077 nan 8.230 nan 0.000 0.462 478 R N 1.395 121.590 120.500 -0.509 0.000 2.508 478 R HA 0.608 4.947 4.340 -0.003 0.000 0.283 478 R C -1.359 174.928 176.300 -0.022 0.000 1.120 478 R CA -0.575 55.360 56.100 -0.275 0.000 0.958 478 R CB 1.051 31.102 30.300 -0.416 0.000 1.215 478 R HN 0.941 nan 8.270 nan 0.000 0.427 479 L N 5.177 126.471 121.223 0.118 0.000 2.482 479 L HA 0.308 4.646 4.340 -0.003 0.000 0.273 479 L C -1.541 175.389 176.870 0.101 0.000 1.228 479 L CA -1.350 53.623 54.840 0.221 0.000 0.827 479 L CB 0.247 42.397 42.059 0.152 0.000 1.099 479 L HN 0.531 nan 8.230 nan 0.000 0.494 480 P HA 0.346 nan 4.420 nan 0.000 0.276 480 P C -0.199 177.117 177.300 0.027 0.000 1.261 480 P CA 0.058 63.188 63.100 0.050 0.000 0.800 480 P CB 1.195 32.923 31.700 0.047 0.000 1.066 481 G N 0.238 109.049 108.800 0.018 0.000 2.663 481 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.686 481 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.686 481 G C -2.921 171.984 174.900 0.008 0.000 1.288 481 G CA -0.684 44.424 45.100 0.013 0.000 0.836 481 G HN 0.674 nan 8.290 nan 0.000 0.584 482 P HA 0.485 nan 4.420 nan 0.000 0.276 482 P C 1.007 178.312 177.300 0.008 0.000 1.252 482 P CA 1.248 64.353 63.100 0.008 0.000 0.802 482 P CB 0.818 32.523 31.700 0.010 0.000 1.035 483 G N 0.537 109.343 108.800 0.009 0.000 2.179 483 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.257 483 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.257 483 G C 0.197 175.102 174.900 0.008 0.000 1.010 483 G CA -0.167 44.940 45.100 0.011 0.000 0.736 483 G HN 0.602 nan 8.290 nan 0.000 0.513 484 R N -0.283 120.213 120.500 -0.006 0.000 2.474 484 R HA 0.627 4.966 4.340 -0.003 0.000 0.295 484 R C 0.415 176.688 176.300 -0.045 0.000 0.980 484 R CA -0.644 55.443 56.100 -0.022 0.000 0.934 484 R CB 0.983 31.262 30.300 -0.035 0.000 1.101 484 R HN 0.213 nan 8.270 nan 0.000 0.469 485 R N 0.986 121.465 120.500 -0.034 0.000 2.828 485 R HA 0.356 4.694 4.340 -0.003 0.000 0.264 485 R C -0.322 175.932 176.300 -0.076 0.000 1.022 485 R CA -1.084 55.011 56.100 -0.009 0.000 1.021 485 R CB 0.505 30.838 30.300 0.055 0.000 1.163 485 R HN 0.563 nan 8.270 nan 0.000 0.494 486 H N 1.103 120.166 119.070 -0.011 0.000 2.722 486 H HA 0.267 4.822 4.556 -0.002 0.000 0.328 486 H C 0.135 175.445 175.328 -0.030 0.000 1.067 486 H CA 0.328 56.324 56.048 -0.088 0.000 1.447 486 H CB 0.616 30.215 29.762 -0.273 0.000 1.469 486 H HN -0.063 nan 8.280 nan 0.000 0.544 487 R N 2.506 123.017 120.500 0.018 0.000 2.740 487 R HA 0.409 4.747 4.340 -0.003 0.000 0.282 487 R C -0.169 176.072 176.300 -0.099 0.000 0.969 487 R CA -0.981 55.112 56.100 -0.012 0.000 0.918 487 R CB 1.588 31.870 30.300 -0.030 0.000 1.175 487 R HN 0.663 nan 8.270 nan 0.000 0.464 488 R N 1.271 121.653 120.500 -0.196 0.000 2.389 488 R HA 0.286 4.625 4.340 -0.003 0.000 0.295 488 R C -0.275 175.928 176.300 -0.162 0.000 1.075 488 R CA -0.539 55.366 56.100 -0.325 0.000 1.005 488 R CB 0.487 30.496 30.300 -0.485 0.000 0.987 488 R HN 0.199 nan 8.270 nan 0.000 0.452 489 L N 2.786 123.941 121.223 -0.114 0.000 2.356 489 L HA 0.357 4.695 4.340 -0.003 0.000 0.277 489 L C -1.206 175.717 176.870 0.088 0.000 0.996 489 L CA -0.336 54.522 54.840 0.029 0.000 0.822 489 L CB 1.767 43.895 42.059 0.115 0.000 1.256 489 L HN 0.473 nan 8.230 nan 0.000 0.413 490 D N 5.837 126.326 120.400 0.149 0.000 2.481 490 D HA 0.434 5.072 4.640 -0.003 0.000 0.246 490 D C -1.119 175.447 176.300 0.444 0.000 1.109 490 D CA -0.103 54.056 54.000 0.265 0.000 0.845 490 D CB 1.133 42.092 40.800 0.265 0.000 1.160 490 D HN 0.535 nan 8.370 nan 0.000 0.534 491 I N 4.833 125.702 120.570 0.497 0.000 2.465 491 I HA 0.420 4.588 4.170 -0.003 0.000 0.291 491 I C 0.083 176.486 176.117 0.477 0.000 1.014 491 I CA -1.067 60.535 61.300 0.502 0.000 1.093 491 I CB 1.975 40.278 38.000 0.506 0.000 1.267 491 I HN 0.308 nan 8.210 nan 0.000 0.431 492 I N 3.817 124.559 120.570 0.287 0.000 2.608 492 I HA 0.709 4.877 4.170 -0.003 0.000 0.295 492 I C -1.212 174.979 176.117 0.124 0.000 1.049 492 I CA -0.917 60.489 61.300 0.177 0.000 1.063 492 I CB 2.175 40.050 38.000 -0.209 0.000 1.248 492 I HN 0.157 nan 8.210 nan 0.000 0.424 493 V N 6.250 126.254 119.914 0.149 0.000 2.409 493 V HA 0.615 4.733 4.120 -0.003 0.000 0.291 493 V C 0.069 176.243 176.094 0.134 0.000 1.020 493 V CA -0.481 61.839 62.300 0.033 0.000 0.848 493 V CB 1.683 33.398 31.823 -0.180 0.000 0.990 493 V HN 0.702 nan 8.190 nan 0.000 0.430 494 V N 3.719 123.686 119.914 0.088 0.000 3.040 494 V HA 0.808 4.926 4.120 -0.003 0.000 0.312 494 V C -2.775 173.247 176.094 -0.120 0.000 1.115 494 V CA -2.655 59.692 62.300 0.078 0.000 0.998 494 V CB 2.465 34.336 31.823 0.079 0.000 1.042 494 V HN 0.645 nan 8.190 nan 0.000 0.433 495 P HA 0.132 nan 4.420 nan 0.000 0.275 495 P C -0.070 177.130 177.300 -0.167 0.000 1.227 495 P CA 0.077 62.885 63.100 -0.487 0.000 0.781 495 P CB 0.752 32.444 31.700 -0.013 0.000 0.906 496 Y N 3.310 123.437 120.300 -0.289 0.000 2.181 496 Y HA -0.294 4.254 4.550 -0.003 0.000 0.284 496 Y C 2.532 178.462 175.900 0.050 0.000 1.179 496 Y CA 2.733 60.775 58.100 -0.097 0.000 1.179 496 Y CB -0.814 37.600 38.460 -0.076 0.000 0.973 496 Y HN 0.421 nan 8.280 nan 0.000 0.519 497 S N -0.805 114.924 115.700 0.048 0.000 2.442 497 S HA -0.170 4.298 4.470 -0.003 0.000 0.236 497 S C 1.367 175.971 174.600 0.007 0.000 1.007 497 S CA 1.470 59.681 58.200 0.019 0.000 0.965 497 S CB -0.392 62.846 63.200 0.064 0.000 0.773 497 S HN 0.687 nan 8.310 nan 0.000 0.504 498 E N -0.297 119.924 120.200 0.036 0.000 2.481 498 E HA 0.213 4.561 4.350 -0.003 0.000 0.198 498 E C 0.896 177.552 176.600 0.093 0.000 1.027 498 E CA -0.365 56.076 56.400 0.068 0.000 0.900 498 E CB -0.121 29.649 29.700 0.117 0.000 0.993 498 E HN 0.479 nan 8.360 nan 0.000 0.482 499 F N 2.641 122.505 119.950 -0.142 0.000 2.087 499 F HA -0.295 4.230 4.527 -0.003 0.000 0.299 499 F C 2.155 177.922 175.800 -0.055 0.000 1.100 499 F CA 1.737 59.656 58.000 -0.136 0.000 1.226 499 F CB -0.547 38.254 39.000 -0.333 0.000 0.983 499 F HN 0.033 nan 8.300 nan 0.000 0.479 500 A N -0.758 121.939 122.820 -0.204 0.000 1.873 500 A HA -0.195 4.123 4.320 -0.003 0.000 0.215 500 A C 2.454 179.987 177.584 -0.085 0.000 1.186 500 A CA 1.712 53.602 52.037 -0.245 0.000 0.616 500 A CB -1.605 17.319 19.000 -0.126 0.000 0.823 500 A HN 0.535 nan 8.150 nan 0.000 0.442 501 C N -0.951 118.341 119.300 -0.014 0.000 2.425 501 C HA 0.092 4.550 4.460 -0.003 0.000 0.277 501 C C 3.293 178.330 174.990 0.078 0.000 1.280 501 C CA 0.666 59.704 59.018 0.032 0.000 1.744 501 C CB -1.340 26.416 27.740 0.027 0.000 1.989 501 C HN 0.690 nan 8.230 nan 0.000 0.491 502 A N 0.223 123.087 122.820 0.072 0.000 1.873 502 A HA -0.124 4.194 4.320 -0.003 0.000 0.215 502 A C 2.033 179.742 177.584 0.208 0.000 1.186 502 A CA 1.613 53.733 52.037 0.138 0.000 0.616 502 A CB -0.724 18.355 19.000 0.132 0.000 0.823 502 A HN 0.467 nan 8.150 nan 0.000 0.442 503 L N -0.692 120.581 121.223 0.083 0.000 2.012 503 L HA -0.155 4.184 4.340 -0.003 0.000 0.210 503 L C 2.297 179.236 176.870 0.115 0.000 1.073 503 L CA 2.170 57.045 54.840 0.057 0.000 0.748 503 L CB -0.605 41.314 42.059 -0.233 0.000 0.891 503 L HN 0.376 nan 8.230 nan 0.000 0.431 504 L N -1.404 119.884 121.223 0.108 0.000 2.046 504 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 504 L C 2.415 179.411 176.870 0.210 0.000 1.077 504 L CA 2.128 57.063 54.840 0.160 0.000 0.747 504 L CB -1.012 41.137 42.059 0.151 0.000 0.896 504 L HN 0.540 nan 8.230 nan 0.000 0.432 505 Y N -1.099 119.275 120.300 0.125 0.000 2.114 505 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 505 Y C 2.226 178.278 175.900 0.253 0.000 1.143 505 Y CA 1.823 60.012 58.100 0.148 0.000 1.135 505 Y CB -0.887 37.617 38.460 0.074 0.000 0.980 505 Y HN 0.181 nan 8.280 nan 0.000 0.499 506 F N 1.026 120.780 119.950 -0.327 0.000 2.451 506 F HA -0.098 4.426 4.527 -0.004 0.000 0.299 506 F C 2.200 177.876 175.800 -0.207 0.000 1.101 506 F CA 1.625 59.385 58.000 -0.401 0.000 1.436 506 F CB -0.819 38.144 39.000 -0.061 0.000 1.074 506 F HN 0.134 nan 8.300 nan 0.000 0.553 507 T N -0.735 113.820 114.554 0.002 0.000 2.978 507 T HA 0.270 4.618 4.350 -0.003 0.000 0.262 507 T C 1.368 176.011 174.700 -0.096 0.000 1.063 507 T CA 0.773 62.838 62.100 -0.057 0.000 1.140 507 T CB -0.723 68.134 68.868 -0.019 0.000 0.886 507 T HN 0.471 nan 8.240 nan 0.000 0.470 508 G N 1.755 110.528 108.800 -0.046 0.000 2.575 508 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.267 508 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.267 508 G C 0.409 175.263 174.900 -0.076 0.000 1.264 508 G CA 0.007 45.116 45.100 0.014 0.000 0.935 508 G HN 0.994 nan 8.290 nan 0.000 0.568 509 S N -0.015 115.682 115.700 -0.004 0.000 2.617 509 S HA 0.591 5.059 4.470 -0.003 0.000 0.255 509 S C 1.971 176.680 174.600 0.181 0.000 1.318 509 S CA 0.868 59.116 58.200 0.080 0.000 0.978 509 S CB 0.943 64.195 63.200 0.085 0.000 0.961 509 S HN 2.331 nan 8.310 nan 0.000 0.582 510 A N 0.409 123.310 122.820 0.135 0.000 1.877 510 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 510 A C 2.274 179.967 177.584 0.180 0.000 1.186 510 A CA 1.821 53.943 52.037 0.142 0.000 0.620 510 A CB -1.657 17.407 19.000 0.107 0.000 0.822 510 A HN 1.042 nan 8.150 nan 0.000 0.443 511 H N -1.388 117.750 119.070 0.113 0.000 2.421 511 H HA -0.157 4.397 4.556 -0.003 0.000 0.298 511 H C 1.848 177.246 175.328 0.116 0.000 1.087 511 H CA 1.910 58.019 56.048 0.102 0.000 1.330 511 H CB -0.410 29.408 29.762 0.094 0.000 1.388 511 H HN 0.510 nan 8.280 nan 0.000 0.526 512 F N 1.751 121.832 119.950 0.220 0.000 2.146 512 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 512 F C 2.107 177.936 175.800 0.049 0.000 1.096 512 F CA 1.458 59.547 58.000 0.149 0.000 1.275 512 F CB -0.300 38.759 39.000 0.098 0.000 1.008 512 F HN 0.060 nan 8.300 nan 0.000 0.480 513 N N 0.885 119.671 118.700 0.143 0.000 2.084 513 N HA -0.154 4.585 4.740 -0.003 0.000 0.190 513 N C 1.925 177.374 175.510 -0.102 0.000 1.030 513 N CA 1.621 54.680 53.050 0.016 0.000 0.849 513 N CB -0.530 38.060 38.487 0.173 0.000 1.012 513 N HN 0.360 nan 8.380 nan 0.000 0.423 514 R N 0.221 120.678 120.500 -0.073 0.000 2.091 514 R HA -0.050 4.288 4.340 -0.003 0.000 0.238 514 R C 2.362 178.550 176.300 -0.186 0.000 1.136 514 R CA 1.353 57.386 56.100 -0.113 0.000 0.959 514 R CB -0.465 29.761 30.300 -0.123 0.000 0.856 514 R HN 0.156 nan 8.270 nan 0.000 0.437 515 S N 0.725 116.268 115.700 -0.262 0.000 2.356 515 S HA -0.169 4.299 4.470 -0.003 0.000 0.223 515 S C 1.948 176.399 174.600 -0.248 0.000 1.032 515 S CA 1.321 59.377 58.200 -0.240 0.000 1.005 515 S CB -0.058 63.030 63.200 -0.186 0.000 0.867 515 S HN 0.288 nan 8.310 nan 0.000 0.449 516 M N 0.805 120.178 119.600 -0.377 0.000 2.117 516 M HA -0.094 4.384 4.480 -0.003 0.000 0.262 516 M C 2.187 178.351 176.300 -0.227 0.000 1.065 516 M CA 1.564 56.636 55.300 -0.379 0.000 1.114 516 M CB -0.166 32.087 32.600 -0.578 0.000 1.361 516 M HN 0.243 nan 8.290 nan 0.000 0.408 517 R N -0.036 120.357 120.500 -0.177 0.000 2.115 517 R HA -0.054 4.284 4.340 -0.003 0.000 0.230 517 R C 2.253 178.496 176.300 -0.095 0.000 1.111 517 R CA 1.283 57.318 56.100 -0.110 0.000 0.976 517 R CB -0.609 29.650 30.300 -0.070 0.000 0.870 517 R HN 0.494 nan 8.270 nan 0.000 0.445 518 A N 1.269 124.025 122.820 -0.107 0.000 1.969 518 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 518 A C 2.070 179.605 177.584 -0.082 0.000 1.169 518 A CA 0.958 52.941 52.037 -0.089 0.000 0.635 518 A CB -0.312 18.630 19.000 -0.097 0.000 0.810 518 A HN 0.232 nan 8.150 nan 0.000 0.445 519 L N -0.319 120.846 121.223 -0.096 0.000 2.044 519 L HA 0.046 4.384 4.340 -0.003 0.000 0.205 519 L C 2.657 179.486 176.870 -0.068 0.000 1.075 519 L CA 2.117 56.909 54.840 -0.080 0.000 0.747 519 L CB -0.826 41.177 42.059 -0.094 0.000 0.903 519 L HN 0.306 nan 8.230 nan 0.000 0.435 520 A N -0.360 122.413 122.820 -0.079 0.000 1.948 520 A HA -0.316 4.002 4.320 -0.003 0.000 0.220 520 A C 2.458 180.014 177.584 -0.047 0.000 1.177 520 A CA 2.201 54.201 52.037 -0.062 0.000 0.636 520 A CB -0.726 18.234 19.000 -0.067 0.000 0.815 520 A HN 0.558 nan 8.150 nan 0.000 0.449 521 K N -0.311 120.060 120.400 -0.049 0.000 2.097 521 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 521 K C 2.021 178.598 176.600 -0.038 0.000 1.050 521 K CA 1.908 58.171 56.287 -0.040 0.000 0.938 521 K CB -0.368 32.107 32.500 -0.042 0.000 0.718 521 K HN 0.616 nan 8.250 nan 0.000 0.442 522 T N -1.361 113.169 114.554 -0.041 0.000 3.007 522 T HA -0.045 4.304 4.350 -0.003 0.000 0.270 522 T C 1.208 175.890 174.700 -0.029 0.000 1.107 522 T CA 0.922 63.001 62.100 -0.036 0.000 1.118 522 T CB -0.065 68.781 68.868 -0.036 0.000 0.889 522 T HN 0.225 nan 8.240 nan 0.000 0.506 523 K N 0.644 121.026 120.400 -0.029 0.000 2.437 523 K HA 0.419 4.738 4.320 -0.003 0.000 0.205 523 K C 1.376 177.964 176.600 -0.020 0.000 1.026 523 K CA 0.139 56.412 56.287 -0.022 0.000 1.153 523 K CB 0.314 32.801 32.500 -0.021 0.000 0.863 523 K HN 0.412 nan 8.250 nan 0.000 0.502 524 G N 1.799 110.586 108.800 -0.022 0.000 2.166 524 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.260 524 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.260 524 G C 0.175 175.065 174.900 -0.016 0.000 0.986 524 G CA 0.670 45.759 45.100 -0.018 0.000 0.683 524 G HN 0.223 nan 8.290 nan 0.000 0.527 525 M N -0.382 119.206 119.600 -0.020 0.000 2.649 525 M HA 0.681 5.160 4.480 -0.003 0.000 0.294 525 M C 0.390 176.677 176.300 -0.023 0.000 1.206 525 M CA -0.587 54.701 55.300 -0.019 0.000 0.928 525 M CB 2.120 34.707 32.600 -0.022 0.000 1.571 525 M HN 0.154 nan 8.290 nan 0.000 0.501 526 S N 0.884 116.572 115.700 -0.020 0.000 2.546 526 S HA 0.702 5.170 4.470 -0.003 0.000 0.272 526 S C -1.997 172.591 174.600 -0.021 0.000 1.140 526 S CA -0.727 57.461 58.200 -0.020 0.000 0.920 526 S CB 1.340 64.534 63.200 -0.011 0.000 1.083 526 S HN 0.534 nan 8.310 nan 0.000 0.476 527 L N 4.453 125.659 121.223 -0.029 0.000 2.362 527 L HA 0.915 5.254 4.340 -0.003 0.000 0.275 527 L C -0.387 176.470 176.870 -0.021 0.000 0.998 527 L CA 0.258 55.081 54.840 -0.029 0.000 0.820 527 L CB 1.872 43.898 42.059 -0.055 0.000 1.270 527 L HN 0.822 nan 8.230 nan 0.000 0.415 528 S N 2.194 117.885 115.700 -0.016 0.000 2.705 528 S HA 0.463 4.932 4.470 -0.003 0.000 0.280 528 S C 0.268 174.818 174.600 -0.084 0.000 1.174 528 S CA -0.219 57.953 58.200 -0.048 0.000 0.823 528 S CB 1.120 64.307 63.200 -0.023 0.000 1.162 528 S HN 0.672 nan 8.310 nan 0.000 0.487 529 E N 0.310 120.353 120.200 -0.262 0.000 2.472 529 E HA -0.131 4.218 4.350 -0.003 0.000 0.200 529 E C 0.677 177.104 176.600 -0.289 0.000 1.046 529 E CA 0.972 57.164 56.400 -0.346 0.000 0.871 529 E CB -0.431 28.742 29.700 -0.878 0.000 0.806 529 E HN 0.727 nan 8.360 nan 0.000 0.533 530 H N 0.792 119.818 119.070 -0.074 0.000 2.439 530 H HA 0.497 5.051 4.556 -0.003 0.000 0.299 530 H C 0.979 176.299 175.328 -0.014 0.000 1.033 530 H CA 1.054 57.082 56.048 -0.035 0.000 1.348 530 H CB 0.953 30.695 29.762 -0.034 0.000 1.449 530 H HN 0.284 nan 8.280 nan 0.000 0.544 531 A N 0.294 123.175 122.820 0.102 0.000 2.522 531 A HA 0.386 4.704 4.320 -0.003 0.000 0.291 531 A C -2.046 175.555 177.584 0.028 0.000 1.039 531 A CA -0.685 51.386 52.037 0.057 0.000 0.643 531 A CB 0.600 19.634 19.000 0.057 0.000 1.310 531 A HN 0.064 nan 8.150 nan 0.000 0.436 532 L N 0.970 122.203 121.223 0.017 0.000 2.296 532 L HA 0.805 5.144 4.340 -0.003 0.000 0.286 532 L C -0.265 176.609 176.870 0.006 0.000 1.023 532 L CA 0.250 55.092 54.840 0.002 0.000 0.812 532 L CB 1.476 43.533 42.059 -0.004 0.000 1.223 532 L HN 0.657 nan 8.230 nan 0.000 0.421 533 S N 2.428 118.128 115.700 0.001 0.000 2.607 533 S HA 0.751 5.220 4.470 -0.003 0.000 0.303 533 S C -0.427 174.172 174.600 -0.002 0.000 1.086 533 S CA -0.544 57.657 58.200 0.002 0.000 0.995 533 S CB 1.861 65.063 63.200 0.003 0.000 1.084 533 S HN 0.767 nan 8.310 nan 0.000 0.507 534 T N 0.180 114.733 114.554 -0.001 0.000 2.930 534 T HA 0.597 4.945 4.350 -0.003 0.000 0.290 534 T C -0.061 174.638 174.700 -0.002 0.000 1.052 534 T CA 0.289 62.387 62.100 -0.002 0.000 1.017 534 T CB 0.899 69.768 68.868 0.001 0.000 1.137 534 T HN 1.551 nan 8.240 nan 0.000 0.511 535 A N 1.241 124.059 122.820 -0.004 0.000 2.822 535 A HA -0.093 4.225 4.320 -0.003 0.000 0.287 535 A C 0.327 177.908 177.584 -0.005 0.000 1.479 535 A CA 0.757 52.792 52.037 -0.004 0.000 0.779 535 A CB -2.582 16.417 19.000 -0.002 0.000 1.022 535 A HN 0.869 nan 8.150 nan 0.000 0.532 536 V N 0.034 119.944 119.914 -0.006 0.000 2.614 536 V HA 0.350 4.468 4.120 -0.003 0.000 0.291 536 V C 0.816 176.906 176.094 -0.007 0.000 1.049 536 V CA 0.057 62.354 62.300 -0.006 0.000 1.038 536 V CB 1.664 33.483 31.823 -0.007 0.000 0.980 536 V HN 0.529 nan 8.190 nan 0.000 0.481 537 V N 6.754 126.665 119.914 -0.005 0.000 2.350 537 V HA 0.488 4.606 4.120 -0.003 0.000 0.276 537 V C 0.273 176.365 176.094 -0.004 0.000 1.028 537 V CA -0.556 61.741 62.300 -0.005 0.000 0.860 537 V CB 0.895 32.716 31.823 -0.004 0.000 0.990 537 V HN 0.817 nan 8.190 nan 0.000 0.453 538 R N 3.040 123.536 120.500 -0.007 0.000 2.778 538 R HA 0.510 4.848 4.340 -0.003 0.000 0.277 538 R C -0.333 175.964 176.300 -0.006 0.000 0.977 538 R CA -0.845 55.253 56.100 -0.004 0.000 0.950 538 R CB 1.881 32.176 30.300 -0.008 0.000 1.165 538 R HN 0.861 nan 8.270 nan 0.000 0.474 539 N N -0.834 117.870 118.700 0.006 0.000 2.443 539 N HA 0.084 4.823 4.740 -0.003 0.000 0.294 539 N C 0.526 176.008 175.510 -0.045 0.000 1.289 539 N CA -0.437 52.614 53.050 0.001 0.000 0.966 539 N CB -0.220 38.298 38.487 0.052 0.000 1.122 539 N HN 0.334 nan 8.380 nan 0.000 0.569 540 T N -1.123 113.358 114.554 -0.122 0.000 2.881 540 T HA -0.109 4.240 4.350 -0.003 0.000 0.270 540 T C 0.423 174.909 174.700 -0.358 0.000 1.068 540 T CA 1.170 63.101 62.100 -0.281 0.000 1.131 540 T CB -0.504 68.098 68.868 -0.443 0.000 0.871 540 T HN 0.476 nan 8.240 nan 0.000 0.479 541 H N 0.031 119.082 119.070 -0.032 0.000 2.507 541 H HA 0.398 4.953 4.556 -0.001 0.000 0.294 541 H C 1.803 177.105 175.328 -0.042 0.000 1.064 541 H CA 0.182 56.206 56.048 -0.040 0.000 1.138 541 H CB -0.118 29.624 29.762 -0.034 0.000 1.515 541 H HN 0.465 nan 8.280 nan 0.000 0.547 542 G N 1.281 110.097 108.800 0.027 0.000 2.180 542 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.263 542 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.263 542 G C 0.517 175.428 174.900 0.019 0.000 0.989 542 G CA 0.360 45.464 45.100 0.006 0.000 0.692 542 G HN 0.687 nan 8.290 nan 0.000 0.526 543 A N -0.096 122.751 122.820 0.045 0.000 2.328 543 A HA 0.648 4.967 4.320 -0.003 0.000 0.284 543 A C 0.690 178.287 177.584 0.022 0.000 1.160 543 A CA 0.236 52.294 52.037 0.034 0.000 0.818 543 A CB 0.512 19.539 19.000 0.044 0.000 1.087 543 A HN 0.626 nan 8.150 nan 0.000 0.504 544 K N 1.434 121.841 120.400 0.013 0.000 2.484 544 K HA 0.277 4.595 4.320 -0.003 0.000 0.280 544 K C 0.494 177.100 176.600 0.010 0.000 1.013 544 K CA 0.815 57.107 56.287 0.008 0.000 1.029 544 K CB 0.432 32.935 32.500 0.005 0.000 0.902 544 K HN 0.760 nan 8.250 nan 0.000 0.481 545 V N 2.468 122.386 119.914 0.007 0.000 3.480 545 V HA 0.272 4.391 4.120 -0.003 0.000 0.263 545 V C 0.620 176.716 176.094 0.004 0.000 1.442 545 V CA 0.850 63.154 62.300 0.008 0.000 1.053 545 V CB 0.832 32.660 31.823 0.010 0.000 0.846 545 V HN 0.740 nan 8.190 nan 0.000 0.440 546 G N 0.132 108.933 108.800 0.002 0.000 2.566 546 G HA2 0.593 4.552 3.960 -0.003 0.000 0.311 546 G HA3 0.593 4.552 3.960 -0.003 0.000 0.311 546 G C -1.689 173.211 174.900 -0.001 0.000 1.322 546 G CA -0.507 44.593 45.100 -0.000 0.000 0.969 546 G HN -0.009 nan 8.290 nan 0.000 0.490 547 P HA 0.049 nan 4.420 nan 0.000 0.216 547 P C 1.296 178.596 177.300 -0.002 0.000 1.153 547 P CA 1.546 64.645 63.100 -0.002 0.000 0.844 547 P CB 0.376 32.074 31.700 -0.003 0.000 0.787 548 G N 1.168 109.968 108.800 -0.001 0.000 2.593 548 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.237 548 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.237 548 G C -0.661 174.239 174.900 0.001 0.000 1.312 548 G CA -0.015 45.085 45.100 -0.001 0.000 0.896 548 G HN 0.684 nan 8.290 nan 0.000 0.574 549 R N -1.528 118.973 120.500 0.002 0.000 2.725 549 R HA 0.698 5.037 4.340 -0.003 0.000 0.277 549 R C -0.661 175.643 176.300 0.006 0.000 0.987 549 R CA -0.979 55.123 56.100 0.004 0.000 0.901 549 R CB 1.864 32.167 30.300 0.005 0.000 1.207 549 R HN 0.627 nan 8.270 nan 0.000 0.463 550 V N 3.537 123.456 119.914 0.008 0.000 2.637 550 V HA 0.151 4.269 4.120 -0.003 0.000 0.296 550 V C 0.535 176.637 176.094 0.014 0.000 1.046 550 V CA -0.184 62.123 62.300 0.012 0.000 1.066 550 V CB 0.765 32.597 31.823 0.016 0.000 0.968 550 V HN 0.505 nan 8.190 nan 0.000 0.483 551 L N 6.422 127.653 121.223 0.014 0.000 2.325 551 L HA 0.446 4.785 4.340 -0.003 0.000 0.279 551 L C -2.274 174.608 176.870 0.019 0.000 1.054 551 L CA -1.851 52.999 54.840 0.016 0.000 0.804 551 L CB 1.565 43.632 42.059 0.014 0.000 1.200 551 L HN 0.440 nan 8.230 nan 0.000 0.436 552 P HA 0.076 nan 4.420 nan 0.000 0.271 552 P C -0.597 176.717 177.300 0.022 0.000 1.233 552 P CA -0.079 63.035 63.100 0.023 0.000 0.764 552 P CB 0.491 32.206 31.700 0.025 0.000 0.825 553 T N 0.491 115.056 114.554 0.018 0.000 3.305 553 T HA 0.352 4.700 4.350 -0.003 0.000 0.348 553 T C -2.263 172.437 174.700 -0.000 0.000 1.394 553 T CA -1.947 60.163 62.100 0.017 0.000 1.549 553 T CB 0.799 69.678 68.868 0.019 0.000 0.962 553 T HN 0.028 nan 8.240 nan 0.000 0.609 554 P HA 0.012 nan 4.420 nan 0.000 0.218 554 P C 0.773 178.055 177.300 -0.029 0.000 1.149 554 P CA 1.170 64.265 63.100 -0.009 0.000 0.817 554 P CB 0.156 31.868 31.700 0.020 0.000 0.785 555 T N -5.611 108.933 114.554 -0.017 0.000 2.864 555 T HA 0.316 4.664 4.350 -0.003 0.000 0.299 555 T C 0.763 175.481 174.700 0.030 0.000 1.166 555 T CA -0.827 61.255 62.100 -0.030 0.000 1.007 555 T CB 1.690 70.540 68.868 -0.029 0.000 1.219 555 T HN -0.155 nan 8.240 nan 0.000 0.506 556 E N 0.336 120.576 120.200 0.066 0.000 2.118 556 E HA -0.157 4.192 4.350 -0.003 0.000 0.195 556 E C 1.801 178.673 176.600 0.453 0.000 0.992 556 E CA 1.179 57.739 56.400 0.268 0.000 0.804 556 E CB -0.085 29.846 29.700 0.384 0.000 0.741 556 E HN 0.592 nan 8.360 nan 0.000 0.458 557 K N 0.681 121.210 120.400 0.214 0.000 2.152 557 K HA -0.162 4.156 4.320 -0.003 0.000 0.206 557 K C 1.727 178.464 176.600 0.229 0.000 1.048 557 K CA 1.247 57.628 56.287 0.156 0.000 0.933 557 K CB 0.005 32.391 32.500 -0.190 0.000 0.721 557 K HN 0.144 nan 8.250 nan 0.000 0.447 558 D N 0.371 120.858 120.400 0.145 0.000 2.144 558 D HA -0.132 4.506 4.640 -0.003 0.000 0.199 558 D C 1.941 178.322 176.300 0.135 0.000 0.984 558 D CA 1.115 55.182 54.000 0.111 0.000 0.834 558 D CB 0.038 40.875 40.800 0.062 0.000 0.955 558 D HN -0.014 nan 8.370 nan 0.000 0.465 559 V N 0.832 120.843 119.914 0.161 0.000 2.307 559 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 559 V C 2.204 178.341 176.094 0.071 0.000 1.045 559 V CA 1.322 63.666 62.300 0.073 0.000 1.024 559 V CB -0.675 31.149 31.823 0.002 0.000 0.651 559 V HN 0.040 nan 8.190 nan 0.000 0.449 560 F N 0.418 120.438 119.950 0.116 0.000 2.075 560 F HA -0.152 4.373 4.527 -0.002 0.000 0.297 560 F C 2.648 178.498 175.800 0.083 0.000 1.113 560 F CA 2.200 60.270 58.000 0.117 0.000 1.218 560 F CB -0.599 38.520 39.000 0.198 0.000 0.984 560 F HN -0.039 nan 8.300 nan 0.000 0.472 561 R N 0.888 121.563 120.500 0.292 0.000 2.097 561 R HA -0.209 4.130 4.340 -0.003 0.000 0.236 561 R C 2.194 178.557 176.300 0.105 0.000 1.135 561 R CA 1.949 58.147 56.100 0.164 0.000 0.934 561 R CB -0.841 29.530 30.300 0.119 0.000 0.846 561 R HN 0.297 nan 8.270 nan 0.000 0.431 562 L N 0.735 122.009 121.223 0.084 0.000 2.263 562 L HA -0.186 4.152 4.340 -0.003 0.000 0.216 562 L C 1.994 178.883 176.870 0.032 0.000 1.111 562 L CA 0.948 55.816 54.840 0.047 0.000 0.773 562 L CB -0.179 41.901 42.059 0.035 0.000 0.906 562 L HN 0.344 nan 8.230 nan 0.000 0.439 563 L N -0.627 120.616 121.223 0.034 0.000 2.592 563 L HA 0.201 4.539 4.340 -0.003 0.000 0.227 563 L C 1.248 178.136 176.870 0.030 0.000 1.127 563 L CA 0.209 55.054 54.840 0.007 0.000 0.884 563 L CB -0.208 41.826 42.059 -0.041 0.000 1.065 563 L HN 0.392 nan 8.230 nan 0.000 0.457 564 G N 1.282 110.117 108.800 0.058 0.000 2.246 564 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.273 564 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.273 564 G C -0.207 174.743 174.900 0.084 0.000 1.055 564 G CA 0.086 45.224 45.100 0.062 0.000 0.851 564 G HN 0.262 nan 8.290 nan 0.000 0.500 565 L N 0.483 121.789 121.223 0.138 0.000 2.362 565 L HA 0.579 4.917 4.340 -0.003 0.000 0.271 565 L C -1.831 175.190 176.870 0.253 0.000 1.002 565 L CA -2.503 52.453 54.840 0.192 0.000 0.818 565 L CB 2.514 44.713 42.059 0.232 0.000 1.298 565 L HN -0.036 nan 8.230 nan 0.000 0.420 566 P HA 0.022 nan 4.420 nan 0.000 0.275 566 P C -0.923 176.429 177.300 0.085 0.000 1.227 566 P CA -0.204 62.974 63.100 0.130 0.000 0.781 566 P CB 0.647 32.395 31.700 0.081 0.000 0.906 567 Y N 3.915 124.097 120.300 -0.197 0.000 2.607 567 Y HA 0.045 4.594 4.550 -0.002 0.000 0.348 567 Y C 0.536 176.091 175.900 -0.575 0.000 1.261 567 Y CA 0.537 58.213 58.100 -0.705 0.000 1.480 567 Y CB 0.642 38.803 38.460 -0.498 0.000 1.358 567 Y HN 0.334 nan 8.280 nan 0.000 0.630 568 R N 3.916 123.341 120.500 -1.791 0.000 2.538 568 R HA 0.192 4.530 4.340 -0.003 0.000 0.292 568 R C -1.071 174.556 176.300 -1.122 0.000 1.008 568 R CA -1.026 54.517 56.100 -0.929 0.000 0.896 568 R CB 1.530 31.644 30.300 -0.310 0.000 1.187 568 R HN 0.632 nan 8.270 nan 0.000 0.440 569 E N 2.952 122.825 120.200 -0.545 0.000 2.415 569 E HA -0.010 4.339 4.350 -0.003 0.000 0.262 569 E C -1.672 174.764 176.600 -0.274 0.000 1.038 569 E CA -1.596 54.640 56.400 -0.274 0.000 0.921 569 E CB 0.519 30.165 29.700 -0.091 0.000 0.950 569 E HN 0.304 nan 8.360 nan 0.000 0.438 570 P HA -0.227 nan 4.420 nan 0.000 0.216 570 P C 1.001 178.182 177.300 -0.198 0.000 1.157 570 P CA 2.328 65.314 63.100 -0.190 0.000 0.880 570 P CB 0.120 31.759 31.700 -0.102 0.000 0.791 571 A N -0.459 122.274 122.820 -0.145 0.000 2.131 571 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 571 A C 1.606 179.114 177.584 -0.127 0.000 1.158 571 A CA 1.457 53.419 52.037 -0.124 0.000 0.665 571 A CB -0.806 18.137 19.000 -0.095 0.000 0.795 571 A HN 0.110 nan 8.150 nan 0.000 0.460 572 E N -0.407 119.701 120.200 -0.155 0.000 2.411 572 E HA 0.136 4.484 4.350 -0.003 0.000 0.204 572 E C 0.040 176.545 176.600 -0.159 0.000 1.059 572 E CA 0.045 56.369 56.400 -0.126 0.000 1.112 572 E CB 0.091 29.724 29.700 -0.111 0.000 1.168 572 E HN 0.585 nan 8.360 nan 0.000 0.445 573 R N 0.477 120.824 120.500 -0.256 0.000 2.748 573 R HA 0.170 4.509 4.340 -0.003 0.000 0.395 573 R C 0.084 176.264 176.300 -0.199 0.000 1.128 573 R CA -0.134 55.701 56.100 -0.440 0.000 1.042 573 R CB 0.592 30.262 30.300 -1.050 0.000 1.392 573 R HN -0.081 nan 8.270 nan 0.000 0.582 574 D N 0.173 120.532 120.400 -0.069 0.000 2.349 574 D HA -0.044 4.595 4.640 -0.003 0.000 0.224 574 D C 0.647 176.969 176.300 0.036 0.000 1.029 574 D CA 0.836 54.824 54.000 -0.020 0.000 0.879 574 D CB 0.292 41.072 40.800 -0.033 0.000 0.906 574 D HN 0.380 nan 8.370 nan 0.000 0.528 575 W N 0.000 121.377 121.300 0.129 0.000 2.388 575 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 575 W CA 0.000 57.431 57.345 0.143 0.000 1.226 575 W CB 0.000 29.371 29.460 -0.149 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535