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 1xsl_1_M 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 NTHGCKVGPG 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 0.000 177.556 177.584 -0.046 0.000 1.274 249 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 249 A CB 0.000 19.011 19.000 0.018 0.000 0.831 250 T N 2.092 116.582 114.554 -0.106 0.000 2.794 250 T HA 0.319 4.669 4.350 0.000 0.000 0.296 250 T C 0.309 174.771 174.700 -0.396 0.000 0.949 250 T CA -0.161 61.809 62.100 -0.217 0.000 1.101 250 T CB 0.235 68.960 68.868 -0.238 0.000 0.905 250 T HN 0.600 nan 8.240 nan 0.000 0.516 251 N N 2.382 120.965 118.700 -0.196 0.000 2.406 251 N HA -0.053 4.687 4.740 0.000 0.000 0.274 251 N C 0.864 176.284 175.510 -0.150 0.000 1.249 251 N CA -0.016 52.967 53.050 -0.111 0.000 0.951 251 N CB 0.089 38.578 38.487 0.003 0.000 1.241 251 N HN 0.543 nan 8.380 nan 0.000 0.485 252 H N 1.988 121.113 119.070 0.092 0.000 2.556 252 H HA 0.116 4.672 4.556 0.000 0.000 0.268 252 H C -0.054 175.354 175.328 0.132 0.000 0.996 252 H CA 0.370 56.477 56.048 0.099 0.000 1.157 252 H CB 0.415 30.218 29.762 0.068 0.000 1.355 252 H HN 0.553 nan 8.280 nan 0.000 0.597 253 N N 0.699 119.482 118.700 0.138 0.000 2.365 253 N HA -0.009 4.731 4.740 0.000 0.000 0.257 253 N C 1.430 176.872 175.510 -0.113 0.000 1.287 253 N CA -0.019 53.011 53.050 -0.032 0.000 0.882 253 N CB 0.841 39.296 38.487 -0.053 0.000 1.250 253 N HN 0.140 nan 8.380 nan 0.000 0.507 254 L N 1.842 123.090 121.223 0.041 0.000 2.043 254 L HA -0.201 4.139 4.340 0.000 0.000 0.212 254 L C 2.093 178.987 176.870 0.039 0.000 1.075 254 L CA 2.171 57.036 54.840 0.042 0.000 0.752 254 L CB -0.691 41.416 42.059 0.080 0.000 0.891 254 L HN 0.376 nan 8.230 nan 0.000 0.432 255 H N -2.844 116.239 119.070 0.023 0.000 2.518 255 H HA -0.047 4.509 4.556 0.000 0.000 0.289 255 H C 1.824 177.161 175.328 0.015 0.000 1.051 255 H CA 1.632 57.691 56.048 0.018 0.000 1.280 255 H CB -0.401 29.375 29.762 0.023 0.000 1.380 255 H HN 0.468 nan 8.280 nan 0.000 0.566 256 I N 0.616 120.992 120.570 -0.324 0.000 2.947 256 I HA -0.104 4.067 4.170 0.000 0.000 0.263 256 I C 2.459 178.510 176.117 -0.111 0.000 1.130 256 I CA 0.886 62.050 61.300 -0.227 0.000 1.448 256 I CB -0.136 37.670 38.000 -0.324 0.000 1.222 256 I HN 0.460 nan 8.210 nan 0.000 0.453 257 T N -1.044 113.446 114.554 -0.107 0.000 2.759 257 T HA -0.191 4.159 4.350 0.000 0.000 0.269 257 T C 1.551 176.236 174.700 -0.026 0.000 1.042 257 T CA 1.471 63.534 62.100 -0.062 0.000 1.140 257 T CB -0.492 68.341 68.868 -0.058 0.000 0.864 257 T HN 0.340 nan 8.240 nan 0.000 0.455 258 E N 1.042 121.232 120.200 -0.016 0.000 2.023 258 E HA -0.149 4.201 4.350 0.000 0.000 0.196 258 E C 2.561 179.157 176.600 -0.007 0.000 1.003 258 E CA 1.205 57.603 56.400 -0.003 0.000 0.809 258 E CB -0.061 29.644 29.700 0.008 0.000 0.755 258 E HN 0.384 nan 8.360 nan 0.000 0.449 259 K N 0.737 121.132 120.400 -0.008 0.000 2.009 259 K HA -0.147 4.173 4.320 0.000 0.000 0.210 259 K C 2.305 178.912 176.600 0.012 0.000 1.049 259 K CA 1.053 57.335 56.287 -0.008 0.000 0.929 259 K CB -0.617 31.882 32.500 -0.001 0.000 0.714 259 K HN 0.215 nan 8.250 nan 0.000 0.440 260 L N 0.715 121.961 121.223 0.039 0.000 2.131 260 L HA -0.170 4.170 4.340 0.000 0.000 0.210 260 L C 2.480 179.403 176.870 0.088 0.000 1.092 260 L CA 1.162 56.073 54.840 0.118 0.000 0.759 260 L CB -0.415 41.717 42.059 0.123 0.000 0.903 260 L HN 0.274 nan 8.230 nan 0.000 0.435 261 E N -0.085 120.134 120.200 0.032 0.000 2.110 261 E HA -0.176 4.174 4.350 0.000 0.000 0.193 261 E C 2.235 178.821 176.600 -0.022 0.000 0.988 261 E CA 0.981 57.388 56.400 0.012 0.000 0.804 261 E CB 0.159 29.861 29.700 0.004 0.000 0.745 261 E HN 0.230 nan 8.360 nan 0.000 0.458 262 V N 0.770 120.661 119.914 -0.037 0.000 2.343 262 V HA -0.235 3.885 4.120 0.000 0.000 0.247 262 V C 2.223 178.236 176.094 -0.134 0.000 1.051 262 V CA 1.292 63.550 62.300 -0.070 0.000 1.036 262 V CB -0.367 31.416 31.823 -0.066 0.000 0.654 262 V HN 0.318 nan 8.190 nan 0.000 0.451 263 L N 0.595 121.722 121.223 -0.161 0.000 2.093 263 L HA -0.012 4.328 4.340 0.000 0.000 0.208 263 L C 2.466 179.091 176.870 -0.409 0.000 1.085 263 L CA 2.176 56.812 54.840 -0.340 0.000 0.755 263 L CB -1.075 40.818 42.059 -0.277 0.000 0.904 263 L HN 0.240 nan 8.230 nan 0.000 0.435 264 A N -0.615 122.061 122.820 -0.240 0.000 1.883 264 A HA -0.276 4.044 4.320 0.000 0.000 0.217 264 A C 2.376 179.919 177.584 -0.069 0.000 1.186 264 A CA 2.057 54.017 52.037 -0.127 0.000 0.624 264 A CB -0.601 18.415 19.000 0.028 0.000 0.822 264 A HN 0.373 nan 8.150 nan 0.000 0.444 265 K N 0.096 120.451 120.400 -0.075 0.000 2.057 265 K HA 0.017 4.337 4.320 0.000 0.000 0.207 265 K C 2.016 178.559 176.600 -0.095 0.000 1.049 265 K CA 1.627 57.879 56.287 -0.058 0.000 0.931 265 K CB -0.635 31.838 32.500 -0.045 0.000 0.714 265 K HN 0.335 nan 8.250 nan 0.000 0.440 266 A N -0.338 122.377 122.820 -0.175 0.000 1.883 266 A HA -0.184 4.136 4.320 0.000 0.000 0.217 266 A C 2.064 179.522 177.584 -0.209 0.000 1.186 266 A CA 1.740 53.636 52.037 -0.234 0.000 0.624 266 A CB -1.002 17.781 19.000 -0.361 0.000 0.822 266 A HN 0.422 nan 8.150 nan 0.000 0.444 267 Y N -0.076 120.121 120.300 -0.172 0.000 2.242 267 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 267 Y C 3.150 178.973 175.900 -0.130 0.000 1.137 267 Y CA 0.881 58.883 58.100 -0.162 0.000 1.181 267 Y CB -0.747 37.579 38.460 -0.224 0.000 0.989 267 Y HN 0.375 nan 8.280 nan 0.000 0.527 268 S N -0.187 115.534 115.700 0.036 0.000 2.348 268 S HA -0.154 4.316 4.470 0.000 0.000 0.221 268 S C 2.277 176.852 174.600 -0.042 0.000 1.033 268 S CA 1.705 59.893 58.200 -0.021 0.000 1.010 268 S CB -0.867 62.317 63.200 -0.028 0.000 0.891 268 S HN 0.305 nan 8.310 nan 0.000 0.442 269 V N 0.257 120.146 119.914 -0.042 0.000 2.490 269 V HA -0.092 4.028 4.120 0.000 0.000 0.250 269 V C 2.040 178.104 176.094 -0.050 0.000 1.061 269 V CA 1.851 64.125 62.300 -0.043 0.000 1.064 269 V CB -1.222 30.575 31.823 -0.043 0.000 0.670 269 V HN 0.529 nan 8.190 nan 0.000 0.461 270 Q N 1.042 120.812 119.800 -0.050 0.000 2.472 270 Q HA 0.241 4.581 4.340 0.000 0.000 0.208 270 Q C 1.792 177.769 176.000 -0.038 0.000 0.958 270 Q CA 0.766 56.540 55.803 -0.048 0.000 0.932 270 Q CB 0.196 28.914 28.738 -0.034 0.000 1.007 270 Q HN 0.967 nan 8.270 nan 0.000 0.508 271 G N 1.465 110.237 108.800 -0.048 0.000 2.176 271 G HA2 -0.209 3.752 3.960 0.000 0.000 0.232 271 G HA3 -0.209 3.752 3.960 0.000 0.000 0.232 271 G C -0.085 174.760 174.900 -0.093 0.000 0.986 271 G CA 0.065 45.119 45.100 -0.077 0.000 0.643 271 G HN 0.331 nan 8.290 nan 0.000 0.522 272 D N 1.458 121.827 120.400 -0.052 0.000 2.619 272 D HA 0.242 4.882 4.640 0.000 0.000 0.224 272 D C 1.941 178.160 176.300 -0.134 0.000 1.133 272 D CA 0.260 54.219 54.000 -0.069 0.000 1.017 272 D CB -0.132 40.654 40.800 -0.023 0.000 1.077 272 D HN 0.673 nan 8.370 nan 0.000 0.503 273 K N 0.365 120.597 120.400 -0.281 0.000 2.032 273 K HA -0.186 4.134 4.320 0.000 0.000 0.209 273 K C 1.680 178.077 176.600 -0.338 0.000 1.048 273 K CA 0.981 57.020 56.287 -0.414 0.000 0.927 273 K CB -0.484 31.584 32.500 -0.720 0.000 0.712 273 K HN 0.316 nan 8.250 nan 0.000 0.441 274 W N 1.488 122.772 121.300 -0.027 0.000 2.358 274 W HA -0.046 4.614 4.660 0.000 0.000 0.303 274 W C 2.769 179.267 176.519 -0.036 0.000 1.208 274 W CA 0.748 58.076 57.345 -0.029 0.000 1.274 274 W CB -0.109 29.330 29.460 -0.036 0.000 1.138 274 W HN 0.154 nan 8.180 nan 0.000 0.515 275 R N 0.919 121.483 120.500 0.108 0.000 2.092 275 R HA -0.118 4.222 4.340 0.000 0.000 0.231 275 R C 2.248 178.589 176.300 0.070 0.000 1.119 275 R CA 1.641 57.735 56.100 -0.010 0.000 0.970 275 R CB -0.534 29.572 30.300 -0.324 0.000 0.864 275 R HN 0.101 nan 8.270 nan 0.000 0.440 276 A N 1.155 123.990 122.820 0.024 0.000 1.902 276 A HA -0.165 4.155 4.320 0.000 0.000 0.217 276 A C 2.038 179.708 177.584 0.144 0.000 1.181 276 A CA 1.353 53.437 52.037 0.078 0.000 0.623 276 A CB -0.670 18.341 19.000 0.019 0.000 0.818 276 A HN 0.405 nan 8.150 nan 0.000 0.443 277 L N 0.271 121.574 121.223 0.133 0.000 2.012 277 L HA -0.067 4.273 4.340 0.000 0.000 0.210 277 L C 2.403 179.357 176.870 0.140 0.000 1.073 277 L CA 2.497 57.435 54.840 0.163 0.000 0.748 277 L CB -1.141 41.069 42.059 0.251 0.000 0.891 277 L HN 0.309 nan 8.230 nan 0.000 0.431 278 G N -1.571 107.315 108.800 0.144 0.000 2.476 278 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 278 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 278 G C 1.403 176.306 174.900 0.005 0.000 1.164 278 G CA 1.320 46.453 45.100 0.055 0.000 0.768 278 G HN 0.497 nan 8.290 nan 0.000 0.560 279 Y N 1.166 121.451 120.300 -0.026 0.000 2.200 279 Y HA 0.095 4.645 4.550 0.000 0.000 0.290 279 Y C 3.161 179.017 175.900 -0.074 0.000 1.137 279 Y CA 0.779 58.860 58.100 -0.032 0.000 1.163 279 Y CB -0.531 37.947 38.460 0.029 0.000 0.988 279 Y HN 0.266 nan 8.280 nan 0.000 0.518 280 A N 0.326 123.208 122.820 0.103 0.000 1.908 280 A HA -0.248 4.072 4.320 0.000 0.000 0.218 280 A C 2.178 179.630 177.584 -0.219 0.000 1.181 280 A CA 2.099 54.115 52.037 -0.036 0.000 0.627 280 A CB -0.531 18.512 19.000 0.072 0.000 0.818 280 A HN 0.435 nan 8.150 nan 0.000 0.445 281 K N -0.450 119.855 120.400 -0.159 0.000 2.097 281 K HA 0.029 4.349 4.320 0.000 0.000 0.205 281 K C 2.315 178.765 176.600 -0.250 0.000 1.050 281 K CA 0.962 57.116 56.287 -0.222 0.000 0.938 281 K CB -0.307 32.125 32.500 -0.113 0.000 0.718 281 K HN 0.433 nan 8.250 nan 0.000 0.442 282 A N 1.653 124.348 122.820 -0.209 0.000 1.902 282 A HA -0.144 4.176 4.320 0.000 0.000 0.217 282 A C 2.130 179.569 177.584 -0.241 0.000 1.181 282 A CA 1.260 53.161 52.037 -0.227 0.000 0.623 282 A CB -0.578 18.267 19.000 -0.257 0.000 0.818 282 A HN 0.161 nan 8.150 nan 0.000 0.443 283 I N 0.093 120.521 120.570 -0.237 0.000 2.226 283 I HA -0.260 3.911 4.170 0.000 0.000 0.245 283 I C 2.057 177.930 176.117 -0.408 0.000 1.100 283 I CA 1.205 62.355 61.300 -0.250 0.000 1.374 283 I CB -0.450 37.438 38.000 -0.188 0.000 1.057 283 I HN 0.297 nan 8.210 nan 0.000 0.413 284 N N 1.205 119.517 118.700 -0.646 0.000 2.166 284 N HA -0.131 4.609 4.740 0.000 0.000 0.186 284 N C 1.891 177.009 175.510 -0.653 0.000 1.019 284 N CA 1.585 53.921 53.050 -1.190 0.000 0.856 284 N CB -0.445 37.041 38.487 -1.670 0.000 0.993 284 N HN 0.356 nan 8.380 nan 0.000 0.426 285 A N 1.133 123.735 122.820 -0.364 0.000 1.902 285 A HA -0.048 4.272 4.320 0.000 0.000 0.217 285 A C 2.389 179.944 177.584 -0.047 0.000 1.181 285 A CA 0.914 52.874 52.037 -0.129 0.000 0.623 285 A CB -0.720 18.197 19.000 -0.139 0.000 0.818 285 A HN 0.202 nan 8.150 nan 0.000 0.443 286 L N -0.716 120.432 121.223 -0.125 0.000 2.027 286 L HA -0.191 4.149 4.340 0.000 0.000 0.206 286 L C 2.562 179.463 176.870 0.051 0.000 1.074 286 L CA 1.688 56.492 54.840 -0.059 0.000 0.745 286 L CB -0.405 41.580 42.059 -0.123 0.000 0.898 286 L HN 0.332 nan 8.230 nan 0.000 0.433 287 K N -0.184 120.212 120.400 -0.006 0.000 2.152 287 K HA -0.154 4.166 4.320 0.000 0.000 0.206 287 K C 1.940 178.704 176.600 0.273 0.000 1.048 287 K CA 1.774 58.130 56.287 0.115 0.000 0.933 287 K CB -0.160 32.402 32.500 0.104 0.000 0.721 287 K HN 0.399 nan 8.250 nan 0.000 0.447 288 S N -0.351 115.554 115.700 0.342 0.000 2.540 288 S HA 0.102 4.572 4.470 0.000 0.000 0.218 288 S C 0.336 175.149 174.600 0.355 0.000 0.977 288 S CA -0.736 57.690 58.200 0.377 0.000 0.918 288 S CB -0.299 63.196 63.200 0.491 0.000 0.806 288 S HN 0.169 nan 8.310 nan 0.000 0.496 289 F N 5.096 125.147 119.950 0.168 0.000 2.529 289 F HA 0.100 4.627 4.527 0.000 0.000 0.365 289 F C 2.239 178.169 175.800 0.217 0.000 1.102 289 F CA -0.360 57.741 58.000 0.169 0.000 1.271 289 F CB 0.699 39.744 39.000 0.076 0.000 1.120 289 F HN 0.326 nan 8.300 nan 0.000 0.579 290 H N 4.130 122.963 119.070 -0.394 0.000 2.543 290 H HA -0.007 4.549 4.556 0.000 0.000 0.286 290 H C -0.508 174.604 175.328 -0.359 0.000 1.037 290 H CA 1.005 56.891 56.048 -0.269 0.000 1.250 290 H CB -0.327 29.231 29.762 -0.340 0.000 1.373 290 H HN 0.609 nan 8.280 nan 0.000 0.580 291 K N -0.431 119.452 120.400 -0.861 0.000 2.555 291 K HA 0.501 4.821 4.320 0.000 0.000 0.279 291 K C -3.448 173.100 176.600 -0.086 0.000 0.986 291 K CA -2.230 53.674 56.287 -0.638 0.000 0.880 291 K CB 2.136 34.195 32.500 -0.736 0.000 1.474 291 K HN -0.206 nan 8.250 nan 0.000 0.433 292 P HA 0.014 nan 4.420 nan 0.000 0.271 292 P C -0.115 177.281 177.300 0.160 0.000 1.216 292 P CA -0.389 62.813 63.100 0.170 0.000 0.771 292 P CB 0.767 32.583 31.700 0.192 0.000 0.864 293 V N 3.638 123.642 119.914 0.149 0.000 2.521 293 V HA 0.065 4.185 4.120 0.000 0.000 0.286 293 V C 1.774 177.914 176.094 0.077 0.000 1.034 293 V CA 0.839 63.188 62.300 0.082 0.000 1.045 293 V CB 0.148 31.930 31.823 -0.068 0.000 0.974 293 V HN 0.760 nan 8.190 nan 0.000 0.480 294 T N -0.657 113.943 114.554 0.076 0.000 3.044 294 T HA 0.251 4.601 4.350 0.000 0.000 0.260 294 T C 0.463 175.201 174.700 0.063 0.000 1.019 294 T CA 0.358 62.500 62.100 0.070 0.000 0.921 294 T CB 0.197 69.103 68.868 0.063 0.000 1.053 294 T HN 0.771 nan 8.240 nan 0.000 0.533 295 S N -0.669 115.065 115.700 0.058 0.000 2.607 295 S HA 0.497 4.967 4.470 0.000 0.000 0.273 295 S C 0.132 174.785 174.600 0.088 0.000 1.148 295 S CA -0.957 57.290 58.200 0.078 0.000 0.833 295 S CB 1.154 64.401 63.200 0.079 0.000 1.130 295 S HN 0.096 nan 8.310 nan 0.000 0.470 296 Y N 1.026 121.317 120.300 -0.016 0.000 2.181 296 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 296 Y C 2.697 178.575 175.900 -0.036 0.000 1.146 296 Y CA 2.250 60.332 58.100 -0.030 0.000 1.164 296 Y CB -0.085 38.361 38.460 -0.023 0.000 0.982 296 Y HN 0.899 nan 8.280 nan 0.000 0.515 297 Q N 0.284 120.226 119.800 0.237 0.000 2.084 297 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 297 Q C 2.299 178.317 176.000 0.031 0.000 0.978 297 Q CA 1.936 57.823 55.803 0.139 0.000 0.844 297 Q CB -0.230 28.575 28.738 0.112 0.000 0.898 297 Q HN 0.672 nan 8.270 nan 0.000 0.426 298 E N -0.421 119.793 120.200 0.024 0.000 2.077 298 E HA -0.220 4.130 4.350 0.000 0.000 0.193 298 E C 1.836 178.355 176.600 -0.134 0.000 0.989 298 E CA 0.988 57.386 56.400 -0.003 0.000 0.800 298 E CB -0.175 29.554 29.700 0.049 0.000 0.746 298 E HN 0.460 nan 8.360 nan 0.000 0.452 299 A N 0.628 123.339 122.820 -0.181 0.000 1.892 299 A HA -0.241 4.079 4.320 0.000 0.000 0.218 299 A C 2.462 179.869 177.584 -0.294 0.000 1.188 299 A CA 1.646 53.506 52.037 -0.294 0.000 0.631 299 A CB -1.061 17.754 19.000 -0.308 0.000 0.822 299 A HN 0.548 nan 8.150 nan 0.000 0.447 300 C N 0.220 119.363 119.300 -0.261 0.000 2.432 300 C HA -0.024 4.436 4.460 0.000 0.000 0.282 300 C C 3.180 178.094 174.990 -0.127 0.000 1.388 300 C CA 1.199 60.093 59.018 -0.206 0.000 1.777 300 C CB -1.356 26.297 27.740 -0.144 0.000 1.882 300 C HN 0.797 nan 8.230 nan 0.000 0.520 301 S N 0.021 115.660 115.700 -0.102 0.000 2.522 301 S HA 0.139 4.609 4.470 0.000 0.000 0.227 301 S C 0.386 174.946 174.600 -0.066 0.000 0.986 301 S CA 0.403 58.573 58.200 -0.049 0.000 0.929 301 S CB -0.558 62.647 63.200 0.008 0.000 0.769 301 S HN 0.609 nan 8.310 nan 0.000 0.529 302 I N 3.061 123.537 120.570 -0.157 0.000 2.352 302 I HA 0.317 4.487 4.170 0.000 0.000 0.290 302 I C -2.559 173.487 176.117 -0.119 0.000 1.036 302 I CA -2.626 58.576 61.300 -0.165 0.000 1.336 302 I CB 0.882 38.672 38.000 -0.350 0.000 1.407 302 I HN -0.053 nan 8.210 nan 0.000 0.497 303 P HA 0.088 nan 4.420 nan 0.000 0.263 303 P C 0.757 178.008 177.300 -0.082 0.000 1.195 303 P CA 0.547 63.614 63.100 -0.055 0.000 0.762 303 P CB 0.652 32.343 31.700 -0.016 0.000 0.799 304 G N 2.706 111.446 108.800 -0.099 0.000 2.184 304 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 304 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 304 G C -0.049 174.753 174.900 -0.164 0.000 0.995 304 G CA -0.497 44.530 45.100 -0.122 0.000 0.651 304 G HN 0.489 nan 8.290 nan 0.000 0.511 305 I N 1.425 121.890 120.570 -0.174 0.000 2.439 305 I HA 0.593 4.763 4.170 0.000 0.000 0.285 305 I C 0.817 176.812 176.117 -0.203 0.000 1.021 305 I CA -0.392 60.778 61.300 -0.216 0.000 1.091 305 I CB 1.658 39.505 38.000 -0.255 0.000 1.242 305 I HN 0.167 nan 8.210 nan 0.000 0.439 306 G N 4.241 112.921 108.800 -0.201 0.000 2.795 306 G HA2 0.370 4.330 3.960 0.000 0.000 0.267 306 G HA3 0.370 4.330 3.960 0.000 0.000 0.267 306 G C 0.480 175.255 174.900 -0.207 0.000 1.362 306 G CA -0.432 44.566 45.100 -0.169 0.000 1.048 306 G HN 0.552 nan 8.290 nan 0.000 0.547 307 K N -0.523 119.799 120.400 -0.129 0.000 2.044 307 K HA -0.125 4.196 4.320 0.000 0.000 0.210 307 K C 2.741 179.292 176.600 -0.082 0.000 1.049 307 K CA 1.136 57.378 56.287 -0.074 0.000 0.927 307 K CB -0.114 32.430 32.500 0.074 0.000 0.713 307 K HN 0.193 nan 8.250 nan 0.000 0.443 308 R N 0.542 120.999 120.500 -0.072 0.000 2.082 308 R HA -0.139 4.202 4.340 0.000 0.000 0.234 308 R C 2.278 178.509 176.300 -0.117 0.000 1.136 308 R CA 1.512 57.574 56.100 -0.063 0.000 0.935 308 R CB -0.734 29.524 30.300 -0.070 0.000 0.842 308 R HN 0.222 nan 8.270 nan 0.000 0.430 309 M N 0.693 120.172 119.600 -0.202 0.000 2.159 309 M HA -0.046 4.434 4.480 0.000 0.000 0.263 309 M C 2.134 178.291 176.300 -0.238 0.000 1.063 309 M CA 1.663 56.813 55.300 -0.251 0.000 1.110 309 M CB -0.531 31.882 32.600 -0.311 0.000 1.374 309 M HN 0.208 nan 8.290 nan 0.000 0.411 310 A N -0.570 122.051 122.820 -0.332 0.000 1.902 310 A HA -0.213 4.107 4.320 0.000 0.000 0.217 310 A C 2.020 179.446 177.584 -0.264 0.000 1.181 310 A CA 1.998 53.735 52.037 -0.499 0.000 0.623 310 A CB -0.838 17.476 19.000 -1.144 0.000 0.818 310 A HN 0.633 nan 8.150 nan 0.000 0.443 311 E N -0.098 120.059 120.200 -0.072 0.000 2.058 311 E HA -0.230 4.120 4.350 0.000 0.000 0.194 311 E C 2.082 178.717 176.600 0.058 0.000 0.997 311 E CA 1.634 58.111 56.400 0.129 0.000 0.801 311 E CB -0.188 29.587 29.700 0.125 0.000 0.746 311 E HN 0.610 nan 8.360 nan 0.000 0.450 312 K N 0.416 120.819 120.400 0.006 0.000 2.097 312 K HA -0.098 4.222 4.320 0.000 0.000 0.205 312 K C 2.205 178.807 176.600 0.003 0.000 1.050 312 K CA 0.932 57.230 56.287 0.017 0.000 0.938 312 K CB -0.115 32.398 32.500 0.021 0.000 0.718 312 K HN 0.143 nan 8.250 nan 0.000 0.442 313 I N 1.210 121.752 120.570 -0.046 0.000 2.163 313 I HA -0.286 3.884 4.170 0.000 0.000 0.243 313 I C 2.141 178.259 176.117 0.002 0.000 1.085 313 I CA 0.988 62.255 61.300 -0.055 0.000 1.347 313 I CB -0.258 37.670 38.000 -0.119 0.000 1.044 313 I HN 0.128 nan 8.210 nan 0.000 0.408 314 I N 0.552 121.143 120.570 0.034 0.000 2.315 314 I HA -0.255 3.915 4.170 0.000 0.000 0.248 314 I C 2.506 178.667 176.117 0.073 0.000 1.117 314 I CA 1.447 62.795 61.300 0.080 0.000 1.404 314 I CB -1.235 36.856 38.000 0.152 0.000 1.071 314 I HN 0.389 nan 8.210 nan 0.000 0.419 315 E N 1.184 121.425 120.200 0.068 0.000 2.153 315 E HA -0.202 4.148 4.350 0.000 0.000 0.194 315 E C 2.361 179.007 176.600 0.075 0.000 0.988 315 E CA 1.068 57.507 56.400 0.064 0.000 0.811 315 E CB 0.089 29.825 29.700 0.060 0.000 0.746 315 E HN 0.447 nan 8.360 nan 0.000 0.466 316 I N 0.679 121.294 120.570 0.076 0.000 2.193 316 I HA -0.270 3.900 4.170 0.000 0.000 0.240 316 I C 2.438 178.623 176.117 0.113 0.000 1.084 316 I CA 0.709 62.066 61.300 0.095 0.000 1.365 316 I CB -0.225 37.818 38.000 0.073 0.000 1.064 316 I HN 0.180 nan 8.210 nan 0.000 0.410 317 L N 0.396 121.685 121.223 0.110 0.000 2.081 317 L HA -0.259 4.081 4.340 0.000 0.000 0.212 317 L C 2.391 179.311 176.870 0.084 0.000 1.080 317 L CA 1.687 56.599 54.840 0.120 0.000 0.754 317 L CB -0.553 41.570 42.059 0.108 0.000 0.893 317 L HN 0.337 nan 8.230 nan 0.000 0.433 318 E N -0.933 119.310 120.200 0.071 0.000 2.170 318 E HA -0.100 4.250 4.350 0.000 0.000 0.191 318 E C 2.087 178.718 176.600 0.052 0.000 0.981 318 E CA 1.219 57.652 56.400 0.054 0.000 0.830 318 E CB 0.202 29.929 29.700 0.045 0.000 0.775 318 E HN 0.483 nan 8.360 nan 0.000 0.470 319 S N -1.711 114.029 115.700 0.066 0.000 2.520 319 S HA 0.257 4.727 4.470 0.000 0.000 0.219 319 S C 1.636 176.298 174.600 0.102 0.000 1.028 319 S CA 0.399 58.640 58.200 0.069 0.000 0.921 319 S CB 1.043 64.278 63.200 0.058 0.000 0.844 319 S HN 0.298 nan 8.310 nan 0.000 0.495 320 G N 0.714 109.581 108.800 0.112 0.000 2.205 320 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 320 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 320 G C -0.019 174.972 174.900 0.152 0.000 0.980 320 G CA 0.597 45.766 45.100 0.116 0.000 0.632 320 G HN 0.930 nan 8.290 nan 0.000 0.533 321 H N -1.564 117.532 119.070 0.043 0.000 2.895 321 H HA 0.667 5.224 4.556 0.000 0.000 0.373 321 H C -1.219 174.130 175.328 0.035 0.000 1.174 321 H CA -1.213 54.857 56.048 0.038 0.000 1.144 321 H CB 1.729 31.512 29.762 0.033 0.000 1.793 321 H HN 0.265 nan 8.280 nan 0.000 0.551 322 L N 4.958 126.419 121.223 0.396 0.000 2.337 322 L HA 0.369 4.709 4.340 0.000 0.000 0.269 322 L C 1.015 178.104 176.870 0.365 0.000 1.018 322 L CA -0.106 54.894 54.840 0.266 0.000 0.876 322 L CB 0.564 42.695 42.059 0.119 0.000 1.236 322 L HN 0.768 nan 8.230 nan 0.000 0.436 323 R N 1.829 122.456 120.500 0.212 0.000 2.134 323 R HA -0.264 4.076 4.340 0.000 0.000 0.248 323 R C 1.698 178.044 176.300 0.076 0.000 1.143 323 R CA 2.237 58.383 56.100 0.077 0.000 0.957 323 R CB -0.163 30.097 30.300 -0.066 0.000 0.867 323 R HN 0.601 nan 8.270 nan 0.000 0.441 324 K N 1.050 121.457 120.400 0.011 0.000 2.286 324 K HA -0.145 4.175 4.320 0.000 0.000 0.203 324 K C 1.719 178.352 176.600 0.056 0.000 1.045 324 K CA 1.105 57.377 56.287 -0.025 0.000 0.935 324 K CB -0.059 32.442 32.500 0.002 0.000 0.737 324 K HN 0.217 nan 8.250 nan 0.000 0.460 325 L N 0.620 121.898 121.223 0.091 0.000 2.551 325 L HA -0.098 4.242 4.340 0.000 0.000 0.228 325 L C 0.912 177.847 176.870 0.108 0.000 1.153 325 L CA 0.571 55.442 54.840 0.052 0.000 0.851 325 L CB -0.068 41.990 42.059 -0.001 0.000 0.959 325 L HN 0.160 nan 8.230 nan 0.000 0.451 326 D N -1.560 118.991 120.400 0.253 0.000 2.349 326 D HA 0.003 4.643 4.640 0.000 0.000 0.214 326 D C 0.633 177.034 176.300 0.168 0.000 1.063 326 D CA 0.485 54.627 54.000 0.236 0.000 0.847 326 D CB 0.369 41.352 40.800 0.305 0.000 0.933 326 D HN 0.381 nan 8.370 nan 0.000 0.513 327 H N -0.370 118.701 119.070 0.000 0.000 2.662 327 H HA 0.339 4.895 4.556 0.000 0.000 0.268 327 H C 0.297 175.596 175.328 -0.048 0.000 1.152 327 H CA -0.337 55.702 56.048 -0.016 0.000 1.072 327 H CB 0.579 30.337 29.762 -0.005 0.000 1.660 327 H HN 0.007 nan 8.280 nan 0.000 0.584 328 I N 1.223 121.807 120.570 0.023 0.000 2.471 328 I HA -0.011 4.160 4.170 0.000 0.000 0.286 328 I C 0.746 176.824 176.117 -0.064 0.000 1.079 328 I CA -0.323 60.941 61.300 -0.061 0.000 1.398 328 I CB 0.770 38.708 38.000 -0.104 0.000 1.403 328 I HN 0.171 nan 8.210 nan 0.000 0.530 329 S N 4.963 120.617 115.700 -0.077 0.000 2.599 329 S HA -0.108 4.362 4.470 0.000 0.000 0.303 329 S C 1.434 175.983 174.600 -0.086 0.000 1.267 329 S CA -0.103 58.049 58.200 -0.080 0.000 1.055 329 S CB 0.331 63.467 63.200 -0.106 0.000 0.790 329 S HN 0.749 nan 8.310 nan 0.000 0.500 330 E N 2.795 122.960 120.200 -0.059 0.000 2.472 330 E HA -0.085 4.265 4.350 0.000 0.000 0.200 330 E C 1.554 178.127 176.600 -0.046 0.000 1.046 330 E CA 1.059 57.438 56.400 -0.035 0.000 0.871 330 E CB -0.217 29.485 29.700 0.005 0.000 0.806 330 E HN 0.676 nan 8.360 nan 0.000 0.533 331 S N 0.279 115.890 115.700 -0.148 0.000 2.470 331 S HA -0.022 4.448 4.470 0.000 0.000 0.225 331 S C 2.007 176.452 174.600 -0.259 0.000 1.006 331 S CA 0.362 58.362 58.200 -0.333 0.000 0.934 331 S CB -0.190 62.496 63.200 -0.857 0.000 0.778 331 S HN 0.152 nan 8.310 nan 0.000 0.517 332 V N 3.478 123.280 119.914 -0.188 0.000 2.278 332 V HA -0.130 3.990 4.120 0.000 0.000 0.251 332 V C -0.306 175.719 176.094 -0.115 0.000 1.062 332 V CA 2.307 64.518 62.300 -0.149 0.000 1.038 332 V CB -1.699 30.044 31.823 -0.135 0.000 0.646 332 V HN 0.397 nan 8.190 nan 0.000 0.447 333 P HA -0.104 nan 4.420 nan 0.000 0.215 333 P C 1.897 179.134 177.300 -0.105 0.000 1.153 333 P CA 1.278 64.336 63.100 -0.071 0.000 0.853 333 P CB -0.054 31.617 31.700 -0.048 0.000 0.788 334 V N -0.681 119.145 119.914 -0.146 0.000 2.358 334 V HA -0.200 3.920 4.120 0.000 0.000 0.246 334 V C 2.401 178.238 176.094 -0.429 0.000 1.047 334 V CA 1.529 63.637 62.300 -0.319 0.000 1.035 334 V CB -1.193 30.526 31.823 -0.174 0.000 0.658 334 V HN 0.075 nan 8.190 nan 0.000 0.452 335 L N -0.049 121.048 121.223 -0.211 0.000 2.083 335 L HA -0.215 4.125 4.340 0.000 0.000 0.209 335 L C 2.585 179.457 176.870 0.003 0.000 1.083 335 L CA 2.039 56.833 54.840 -0.076 0.000 0.752 335 L CB -0.526 41.482 42.059 -0.084 0.000 0.899 335 L HN 0.458 nan 8.230 nan 0.000 0.433 336 E N 0.549 120.733 120.200 -0.027 0.000 2.047 336 E HA -0.271 4.079 4.350 0.000 0.000 0.191 336 E C 2.241 178.910 176.600 0.114 0.000 0.987 336 E CA 1.065 57.486 56.400 0.035 0.000 0.799 336 E CB -0.052 29.654 29.700 0.010 0.000 0.752 336 E HN 0.266 nan 8.360 nan 0.000 0.449 337 L N 0.496 121.757 121.223 0.062 0.000 2.013 337 L HA -0.189 4.151 4.340 0.000 0.000 0.212 337 L C 2.078 179.194 176.870 0.410 0.000 1.073 337 L CA 1.872 56.813 54.840 0.169 0.000 0.753 337 L CB -0.662 41.382 42.059 -0.025 0.000 0.890 337 L HN 0.278 nan 8.230 nan 0.000 0.432 338 F N -0.750 119.348 119.950 0.247 0.000 2.206 338 F HA -0.169 4.358 4.527 0.000 0.000 0.298 338 F C 2.547 178.545 175.800 0.330 0.000 1.090 338 F CA 0.598 58.809 58.000 0.352 0.000 1.323 338 F CB -0.487 38.797 39.000 0.474 0.000 1.028 338 F HN 0.324 nan 8.300 nan 0.000 0.492 339 S N -0.496 115.443 115.700 0.397 0.000 2.561 339 S HA -0.078 4.392 4.470 0.000 0.000 0.225 339 S C 1.217 175.945 174.600 0.212 0.000 0.977 339 S CA 0.431 58.769 58.200 0.230 0.000 0.926 339 S CB -0.476 62.791 63.200 0.112 0.000 0.769 339 S HN 0.254 nan 8.310 nan 0.000 0.533 340 N N 1.359 120.239 118.700 0.300 0.000 2.515 340 N HA 0.235 4.975 4.740 0.000 0.000 0.185 340 N C 0.002 175.684 175.510 0.287 0.000 1.109 340 N CA 0.244 53.437 53.050 0.238 0.000 0.903 340 N CB -0.223 38.404 38.487 0.233 0.000 0.969 340 N HN 0.545 nan 8.380 nan 0.000 0.450 341 I N 0.703 121.525 120.570 0.420 0.000 2.396 341 I HA 0.012 4.182 4.170 0.000 0.000 0.289 341 I C 0.284 176.621 176.117 0.365 0.000 1.056 341 I CA -0.688 60.882 61.300 0.450 0.000 1.365 341 I CB 0.405 38.687 38.000 0.471 0.000 1.407 341 I HN 0.085 nan 8.210 nan 0.000 0.509 342 W N 7.235 128.688 121.300 0.254 0.000 2.347 342 W HA 0.288 4.948 4.660 0.000 0.000 0.333 342 W C 1.252 177.866 176.519 0.158 0.000 1.383 342 W CA 1.493 58.950 57.345 0.187 0.000 1.283 342 W CB 0.474 30.069 29.460 0.223 0.000 1.253 342 W HN 0.794 nan 8.180 nan 0.000 0.563 343 G N 3.091 111.734 108.800 -0.262 0.000 2.195 343 G HA2 -0.099 3.861 3.960 0.000 0.000 0.224 343 G HA3 -0.099 3.861 3.960 0.000 0.000 0.224 343 G C -0.219 174.632 174.900 -0.081 0.000 0.990 343 G CA -0.197 44.812 45.100 -0.152 0.000 0.639 343 G HN 1.314 nan 8.290 nan 0.000 0.514 344 A N 0.408 123.209 122.820 -0.031 0.000 2.273 344 A HA 0.874 5.194 4.320 0.000 0.000 0.315 344 A C 0.721 178.252 177.584 -0.089 0.000 1.256 344 A CA 0.860 52.859 52.037 -0.063 0.000 0.851 344 A CB 1.039 20.093 19.000 0.089 0.000 1.172 344 A HN 1.581 nan 8.150 nan 0.000 0.508 345 G N -0.006 108.704 108.800 -0.150 0.000 2.736 345 G HA2 0.398 4.358 3.960 0.000 0.000 0.229 345 G HA3 0.398 4.358 3.960 0.000 0.000 0.229 345 G C 1.008 175.849 174.900 -0.099 0.000 1.380 345 G CA 0.673 45.698 45.100 -0.126 0.000 1.040 345 G HN 0.644 nan 8.290 nan 0.000 0.568 346 T N -0.654 113.845 114.554 -0.093 0.000 2.821 346 T HA -0.070 4.280 4.350 0.000 0.000 0.267 346 T C 2.247 176.899 174.700 -0.080 0.000 1.046 346 T CA 1.694 63.752 62.100 -0.070 0.000 1.139 346 T CB -0.287 68.534 68.868 -0.079 0.000 0.871 346 T HN 0.242 nan 8.240 nan 0.000 0.454 347 K N 0.642 120.975 120.400 -0.110 0.000 2.057 347 K HA -0.003 4.317 4.320 0.000 0.000 0.206 347 K C 2.471 178.963 176.600 -0.178 0.000 1.050 347 K CA 1.509 57.726 56.287 -0.116 0.000 0.935 347 K CB -1.046 31.386 32.500 -0.113 0.000 0.715 347 K HN 0.377 nan 8.250 nan 0.000 0.439 348 T N 1.526 115.912 114.554 -0.280 0.000 2.737 348 T HA -0.097 4.253 4.350 0.000 0.000 0.265 348 T C 1.991 176.360 174.700 -0.553 0.000 1.038 348 T CA 1.452 63.209 62.100 -0.571 0.000 1.144 348 T CB -0.228 68.188 68.868 -0.753 0.000 0.866 348 T HN 0.313 nan 8.240 nan 0.000 0.434 349 A N 1.522 124.231 122.820 -0.184 0.000 1.883 349 A HA -0.216 4.104 4.320 0.000 0.000 0.217 349 A C 2.290 180.045 177.584 0.285 0.000 1.186 349 A CA 1.768 53.947 52.037 0.236 0.000 0.624 349 A CB -0.766 18.391 19.000 0.262 0.000 0.822 349 A HN 0.554 nan 8.150 nan 0.000 0.444 350 Q N -1.356 118.504 119.800 0.100 0.000 2.096 350 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 350 Q C 2.224 178.311 176.000 0.145 0.000 0.982 350 Q CA 1.756 57.624 55.803 0.108 0.000 0.850 350 Q CB -0.302 28.447 28.738 0.017 0.000 0.901 350 Q HN 0.818 nan 8.270 nan 0.000 0.422 351 M N -0.311 119.307 119.600 0.030 0.000 2.080 351 M HA -0.209 4.271 4.480 0.000 0.000 0.260 351 M C 1.357 177.761 176.300 0.174 0.000 1.068 351 M CA 1.641 56.955 55.300 0.023 0.000 1.109 351 M CB -0.115 32.415 32.600 -0.116 0.000 1.342 351 M HN 0.282 nan 8.290 nan 0.000 0.405 352 W N -0.198 121.194 121.300 0.154 0.000 2.358 352 W HA -0.222 4.438 4.660 0.000 0.000 0.303 352 W C 2.358 178.999 176.519 0.204 0.000 1.208 352 W CA 1.161 58.625 57.345 0.198 0.000 1.274 352 W CB -1.661 27.906 29.460 0.180 0.000 1.138 352 W HN 0.410 nan 8.180 nan 0.000 0.515 353 Y N 1.477 122.060 120.300 0.473 0.000 2.224 353 Y HA -0.258 4.292 4.550 0.000 0.000 0.289 353 Y C 2.760 178.716 175.900 0.094 0.000 1.146 353 Y CA 2.395 60.673 58.100 0.298 0.000 1.182 353 Y CB -0.579 38.007 38.460 0.211 0.000 0.983 353 Y HN -0.119 nan 8.280 nan 0.000 0.524 354 Q N 0.663 120.595 119.800 0.221 0.000 2.167 354 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 354 Q C 1.500 177.442 176.000 -0.097 0.000 0.970 354 Q CA 1.791 57.641 55.803 0.078 0.000 0.855 354 Q CB -0.168 28.616 28.738 0.076 0.000 0.911 354 Q HN 0.672 nan 8.270 nan 0.000 0.438 355 Q N -1.199 118.468 119.800 -0.221 0.000 2.482 355 Q HA 0.106 4.446 4.340 0.000 0.000 0.209 355 Q C 0.694 176.312 176.000 -0.636 0.000 0.961 355 Q CA 0.477 55.990 55.803 -0.483 0.000 0.945 355 Q CB 0.288 28.568 28.738 -0.763 0.000 1.012 355 Q HN 0.584 nan 8.270 nan 0.000 0.515 356 G N 0.551 109.091 108.800 -0.433 0.000 2.141 356 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 356 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 356 G C -0.099 174.730 174.900 -0.117 0.000 0.982 356 G CA -0.485 44.433 45.100 -0.303 0.000 0.662 356 G HN 0.356 nan 8.290 nan 0.000 0.527 357 F N 0.118 120.075 119.950 0.011 0.000 2.412 357 F HA 0.587 5.114 4.527 0.000 0.000 0.348 357 F C 1.655 177.601 175.800 0.244 0.000 1.102 357 F CA -0.969 57.081 58.000 0.083 0.000 1.196 357 F CB 0.880 39.878 39.000 -0.004 0.000 1.144 357 F HN -0.131 nan 8.300 nan 0.000 0.541 358 R N 0.589 121.328 120.500 0.399 0.000 2.556 358 R HA 0.119 4.459 4.340 0.000 0.000 0.276 358 R C -0.252 176.171 176.300 0.205 0.000 0.931 358 R CA 0.193 56.428 56.100 0.225 0.000 1.061 358 R CB 0.712 31.049 30.300 0.060 0.000 1.432 358 R HN 0.642 nan 8.270 nan 0.000 0.547 359 S N -1.064 114.794 115.700 0.262 0.000 2.632 359 S HA 0.422 4.892 4.470 0.000 0.000 0.289 359 S C 0.979 175.643 174.600 0.107 0.000 1.115 359 S CA -0.800 57.488 58.200 0.146 0.000 0.889 359 S CB 1.647 64.860 63.200 0.023 0.000 1.116 359 S HN -0.013 nan 8.310 nan 0.000 0.486 360 L N 0.468 121.688 121.223 -0.005 0.000 2.191 360 L HA -0.024 4.316 4.340 0.000 0.000 0.212 360 L C 2.717 179.442 176.870 -0.241 0.000 1.103 360 L CA 1.631 56.367 54.840 -0.173 0.000 0.769 360 L CB -0.519 41.361 42.059 -0.298 0.000 0.908 360 L HN 0.859 nan 8.230 nan 0.000 0.438 361 E N 0.630 120.723 120.200 -0.178 0.000 2.106 361 E HA -0.207 4.143 4.350 0.000 0.000 0.192 361 E C 1.623 178.071 176.600 -0.253 0.000 0.984 361 E CA 1.371 57.659 56.400 -0.186 0.000 0.806 361 E CB -0.036 29.590 29.700 -0.123 0.000 0.750 361 E HN 0.333 nan 8.360 nan 0.000 0.458 362 D N 0.152 120.395 120.400 -0.262 0.000 2.097 362 D HA -0.135 4.505 4.640 0.000 0.000 0.195 362 D C 1.896 177.730 176.300 -0.778 0.000 0.989 362 D CA 0.987 54.744 54.000 -0.404 0.000 0.827 362 D CB -0.141 40.511 40.800 -0.247 0.000 0.966 362 D HN 0.232 nan 8.370 nan 0.000 0.456 363 I N 0.903 120.982 120.570 -0.819 0.000 2.127 363 I HA -0.218 3.952 4.170 0.000 0.000 0.241 363 I C 2.499 178.174 176.117 -0.737 0.000 1.075 363 I CA 0.982 61.629 61.300 -1.088 0.000 1.334 363 I CB -1.040 36.288 38.000 -1.119 0.000 1.040 363 I HN 0.064 nan 8.210 nan 0.000 0.405 364 R N 1.128 121.330 120.500 -0.496 0.000 2.096 364 R HA -0.199 4.141 4.340 0.000 0.000 0.240 364 R C 2.416 178.533 176.300 -0.305 0.000 1.139 364 R CA 2.472 58.368 56.100 -0.340 0.000 0.952 364 R CB -0.087 30.062 30.300 -0.251 0.000 0.854 364 R HN 0.524 nan 8.270 nan 0.000 0.436 365 S N -1.453 114.057 115.700 -0.316 0.000 2.503 365 S HA 0.024 4.494 4.470 0.000 0.000 0.217 365 S C 1.394 175.840 174.600 -0.258 0.000 0.999 365 S CA 0.169 58.223 58.200 -0.243 0.000 0.914 365 S CB 0.491 63.579 63.200 -0.187 0.000 0.782 365 S HN 0.474 nan 8.310 nan 0.000 0.520 366 Q N 0.015 119.566 119.800 -0.414 0.000 2.254 366 Q HA 0.493 4.833 4.340 0.000 0.000 0.259 366 Q C 0.437 176.221 176.000 -0.361 0.000 0.815 366 Q CA 0.213 55.810 55.803 -0.343 0.000 0.961 366 Q CB 0.865 29.428 28.738 -0.292 0.000 1.140 366 Q HN 0.556 nan 8.270 nan 0.000 0.502 367 A N 1.748 124.158 122.820 -0.683 0.000 2.371 367 A HA 0.429 4.749 4.320 0.000 0.000 0.257 367 A C 0.260 177.777 177.584 -0.112 0.000 1.089 367 A CA -0.279 51.500 52.037 -0.430 0.000 0.794 367 A CB 0.501 18.881 19.000 -1.033 0.000 1.029 367 A HN 0.205 nan 8.150 nan 0.000 0.488 368 S N 1.893 117.672 115.700 0.132 0.000 2.489 368 S HA 0.621 5.092 4.470 0.000 0.000 0.277 368 S C -0.514 174.208 174.600 0.203 0.000 1.230 368 S CA -0.466 57.810 58.200 0.127 0.000 1.053 368 S CB -0.012 63.276 63.200 0.146 0.000 0.955 368 S HN 0.525 nan 8.310 nan 0.000 0.488 369 L N 3.362 124.661 121.223 0.126 0.000 2.346 369 L HA 0.546 4.886 4.340 0.000 0.000 0.274 369 L C 0.855 177.803 176.870 0.131 0.000 1.007 369 L CA -0.896 54.049 54.840 0.174 0.000 0.818 369 L CB 2.369 44.484 42.059 0.093 0.000 1.284 369 L HN 0.908 nan 8.230 nan 0.000 0.424 370 T N -2.638 112.005 114.554 0.149 0.000 2.788 370 T HA 0.124 4.474 4.350 0.000 0.000 0.287 370 T C 1.145 175.911 174.700 0.111 0.000 1.007 370 T CA -0.356 61.811 62.100 0.113 0.000 1.005 370 T CB 1.042 69.975 68.868 0.110 0.000 1.012 370 T HN 0.618 nan 8.240 nan 0.000 0.530 371 T N 1.006 115.617 114.554 0.096 0.000 2.665 371 T HA -0.182 4.168 4.350 0.000 0.000 0.268 371 T C 2.139 176.908 174.700 0.116 0.000 1.035 371 T CA 1.972 64.124 62.100 0.085 0.000 1.151 371 T CB -0.429 68.483 68.868 0.074 0.000 0.862 371 T HN 0.680 nan 8.240 nan 0.000 0.438 372 Q N 0.690 120.593 119.800 0.172 0.000 2.050 372 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 372 Q C 2.594 178.779 176.000 0.308 0.000 0.980 372 Q CA 1.299 57.260 55.803 0.263 0.000 0.840 372 Q CB -0.239 28.775 28.738 0.461 0.000 0.898 372 Q HN 0.606 nan 8.270 nan 0.000 0.424 373 Q N 0.192 120.158 119.800 0.277 0.000 2.170 373 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 373 Q C 2.082 178.200 176.000 0.196 0.000 0.976 373 Q CA 1.257 57.230 55.803 0.284 0.000 0.858 373 Q CB -0.190 28.724 28.738 0.294 0.000 0.907 373 Q HN 0.392 nan 8.270 nan 0.000 0.433 374 A N 0.676 123.570 122.820 0.124 0.000 1.930 374 A HA -0.154 4.166 4.320 0.000 0.000 0.217 374 A C 1.993 179.574 177.584 -0.006 0.000 1.175 374 A CA 1.068 53.126 52.037 0.035 0.000 0.627 374 A CB -0.471 18.536 19.000 0.013 0.000 0.815 374 A HN 0.307 nan 8.150 nan 0.000 0.443 375 I N -0.499 120.094 120.570 0.038 0.000 2.286 375 I HA -0.139 4.031 4.170 0.000 0.000 0.245 375 I C 2.674 178.811 176.117 0.033 0.000 1.104 375 I CA 0.983 62.281 61.300 -0.003 0.000 1.397 375 I CB -0.548 37.493 38.000 0.069 0.000 1.072 375 I HN 0.388 nan 8.210 nan 0.000 0.417 376 G N 1.043 109.970 108.800 0.212 0.000 2.422 376 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 376 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 376 G C 1.635 176.634 174.900 0.166 0.000 1.146 376 G CA 0.529 45.828 45.100 0.331 0.000 0.769 376 G HN 0.224 nan 8.290 nan 0.000 0.547 377 L N 1.544 122.828 121.223 0.102 0.000 2.005 377 L HA 0.037 4.377 4.340 0.000 0.000 0.207 377 L C 2.963 179.788 176.870 -0.074 0.000 1.072 377 L CA 2.551 57.420 54.840 0.048 0.000 0.744 377 L CB -0.579 41.459 42.059 -0.034 0.000 0.895 377 L HN 0.427 nan 8.230 nan 0.000 0.433 378 K N -2.124 118.141 120.400 -0.225 0.000 2.280 378 K HA -0.188 4.133 4.320 0.000 0.000 0.202 378 K C 0.813 177.140 176.600 -0.455 0.000 1.047 378 K CA 1.651 57.722 56.287 -0.361 0.000 0.942 378 K CB -0.517 31.693 32.500 -0.483 0.000 0.739 378 K HN 0.456 nan 8.250 nan 0.000 0.457 379 H N -0.756 118.089 119.070 -0.376 0.000 2.487 379 H HA 0.063 4.619 4.556 0.000 0.000 0.290 379 H C 0.677 175.669 175.328 -0.561 0.000 1.081 379 H CA -0.548 55.107 56.048 -0.655 0.000 1.116 379 H CB -0.227 28.715 29.762 -1.366 0.000 1.560 379 H HN 0.267 nan 8.280 nan 0.000 0.548 380 Y N 2.083 122.252 120.300 -0.218 0.000 2.002 380 Y HA -0.374 4.176 4.550 0.000 0.000 0.268 380 Y C 2.405 178.318 175.900 0.021 0.000 1.177 380 Y CA 2.329 60.402 58.100 -0.046 0.000 1.111 380 Y CB -0.131 38.328 38.460 -0.002 0.000 0.952 380 Y HN 0.072 nan 8.280 nan 0.000 0.491 381 S N 0.163 115.981 115.700 0.196 0.000 2.359 381 S HA -0.228 4.242 4.470 0.000 0.000 0.224 381 S C 1.556 176.191 174.600 0.059 0.000 1.035 381 S CA 1.476 59.754 58.200 0.130 0.000 1.018 381 S CB -0.556 62.733 63.200 0.147 0.000 0.876 381 S HN 0.547 nan 8.310 nan 0.000 0.448 382 D N 0.826 121.257 120.400 0.052 0.000 2.104 382 D HA -0.072 4.568 4.640 0.000 0.000 0.194 382 D C 1.568 178.008 176.300 0.235 0.000 0.994 382 D CA 0.954 55.019 54.000 0.107 0.000 0.830 382 D CB -0.365 40.487 40.800 0.087 0.000 0.959 382 D HN 0.284 nan 8.370 nan 0.000 0.452 383 F N 0.427 120.381 119.950 0.008 0.000 2.333 383 F HA -0.000 4.527 4.527 0.000 0.000 0.300 383 F C 2.276 178.045 175.800 -0.051 0.000 1.083 383 F CA 0.217 58.209 58.000 -0.014 0.000 1.395 383 F CB -0.857 38.152 39.000 0.015 0.000 1.056 383 F HN 0.031 nan 8.300 nan 0.000 0.529 384 L N -0.750 120.516 121.223 0.072 0.000 2.313 384 L HA -0.053 4.287 4.340 0.000 0.000 0.214 384 L C 0.987 177.883 176.870 0.043 0.000 1.119 384 L CA 0.567 55.403 54.840 -0.007 0.000 0.809 384 L CB -0.231 41.760 42.059 -0.112 0.000 0.933 384 L HN -0.100 nan 8.230 nan 0.000 0.449 385 E N 1.222 121.464 120.200 0.071 0.000 2.366 385 E HA 0.172 4.522 4.350 0.000 0.000 0.266 385 E C -0.169 176.471 176.600 0.067 0.000 1.051 385 E CA -0.076 56.364 56.400 0.068 0.000 0.884 385 E CB 0.796 30.540 29.700 0.074 0.000 1.006 385 E HN 0.117 nan 8.360 nan 0.000 0.417 386 R N 1.994 122.528 120.500 0.057 0.000 2.486 386 R HA 0.430 4.770 4.340 0.000 0.000 0.286 386 R C 0.567 176.901 176.300 0.056 0.000 0.999 386 R CA -0.545 55.588 56.100 0.054 0.000 0.993 386 R CB 0.948 31.279 30.300 0.050 0.000 1.084 386 R HN 0.546 nan 8.270 nan 0.000 0.487 387 M N 0.578 120.214 119.600 0.059 0.000 2.478 387 M HA 0.530 5.010 4.480 0.000 0.000 0.327 387 M C -2.530 173.809 176.300 0.065 0.000 1.187 387 M CA -2.218 53.118 55.300 0.060 0.000 1.022 387 M CB 1.494 34.129 32.600 0.058 0.000 1.629 387 M HN 0.080 nan 8.290 nan 0.000 0.461 388 P HA 0.109 nan 4.420 nan 0.000 0.269 388 P C 0.037 177.390 177.300 0.088 0.000 1.209 388 P CA -0.158 62.978 63.100 0.061 0.000 0.776 388 P CB 0.490 32.220 31.700 0.050 0.000 0.876 389 R N 2.549 123.103 120.500 0.091 0.000 2.117 389 R HA -0.246 4.094 4.340 0.000 0.000 0.243 389 R C 1.851 178.267 176.300 0.193 0.000 1.143 389 R CA 1.976 58.163 56.100 0.146 0.000 0.968 389 R CB -0.295 30.036 30.300 0.051 0.000 0.863 389 R HN 0.542 nan 8.270 nan 0.000 0.444 390 E N 0.219 120.489 120.200 0.117 0.000 2.110 390 E HA -0.248 4.103 4.350 0.000 0.000 0.193 390 E C 1.810 178.465 176.600 0.092 0.000 0.988 390 E CA 1.491 57.953 56.400 0.103 0.000 0.804 390 E CB 0.011 29.747 29.700 0.062 0.000 0.745 390 E HN 0.468 nan 8.360 nan 0.000 0.458 391 E N -0.263 119.986 120.200 0.080 0.000 2.106 391 E HA -0.186 4.164 4.350 0.000 0.000 0.192 391 E C 1.933 178.566 176.600 0.055 0.000 0.984 391 E CA 0.878 57.314 56.400 0.061 0.000 0.806 391 E CB -0.134 29.599 29.700 0.055 0.000 0.750 391 E HN 0.342 nan 8.360 nan 0.000 0.458 392 A N 0.367 123.232 122.820 0.074 0.000 1.908 392 A HA -0.202 4.118 4.320 0.000 0.000 0.218 392 A C 2.366 179.875 177.584 -0.126 0.000 1.181 392 A CA 2.115 54.145 52.037 -0.011 0.000 0.627 392 A CB -1.024 18.017 19.000 0.068 0.000 0.818 392 A HN 0.339 nan 8.150 nan 0.000 0.445 393 T N 0.151 114.714 114.554 0.015 0.000 2.708 393 T HA -0.156 4.194 4.350 0.000 0.000 0.266 393 T C 1.733 176.415 174.700 -0.030 0.000 1.037 393 T CA 1.675 63.779 62.100 0.007 0.000 1.146 393 T CB -0.324 68.639 68.868 0.158 0.000 0.865 393 T HN 0.687 nan 8.240 nan 0.000 0.435 394 E N 0.618 120.816 120.200 -0.004 0.000 2.085 394 E HA -0.082 4.268 4.350 0.000 0.000 0.194 394 E C 2.211 178.779 176.600 -0.053 0.000 0.994 394 E CA 0.954 57.339 56.400 -0.025 0.000 0.801 394 E CB -0.327 29.371 29.700 -0.004 0.000 0.743 394 E HN 0.479 nan 8.360 nan 0.000 0.453 395 I N 1.264 121.830 120.570 -0.007 0.000 2.179 395 I HA -0.247 3.923 4.170 0.000 0.000 0.242 395 I C 2.781 178.884 176.117 -0.024 0.000 1.088 395 I CA 1.009 62.346 61.300 0.062 0.000 1.357 395 I CB -0.250 37.827 38.000 0.129 0.000 1.051 395 I HN 0.106 nan 8.210 nan 0.000 0.409 396 E N 0.854 120.997 120.200 -0.095 0.000 2.085 396 E HA -0.251 4.099 4.350 0.000 0.000 0.194 396 E C 2.104 178.650 176.600 -0.090 0.000 0.994 396 E CA 1.492 57.826 56.400 -0.110 0.000 0.801 396 E CB -0.066 29.513 29.700 -0.200 0.000 0.743 396 E HN 0.444 nan 8.360 nan 0.000 0.453 397 Q N -0.137 119.607 119.800 -0.093 0.000 2.124 397 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 397 Q C 2.257 178.169 176.000 -0.147 0.000 0.977 397 Q CA 1.739 57.487 55.803 -0.093 0.000 0.850 397 Q CB -0.671 28.022 28.738 -0.075 0.000 0.901 397 Q HN 0.314 nan 8.270 nan 0.000 0.429 398 T N 0.944 115.364 114.554 -0.224 0.000 2.746 398 T HA -0.091 4.259 4.350 0.000 0.000 0.267 398 T C 2.095 176.601 174.700 -0.324 0.000 1.039 398 T CA 1.346 63.215 62.100 -0.385 0.000 1.142 398 T CB -0.204 68.192 68.868 -0.787 0.000 0.866 398 T HN 0.041 nan 8.240 nan 0.000 0.444 399 V N 1.418 121.205 119.914 -0.212 0.000 2.358 399 V HA -0.183 3.937 4.120 0.000 0.000 0.246 399 V C 2.627 178.679 176.094 -0.071 0.000 1.047 399 V CA 1.801 64.044 62.300 -0.095 0.000 1.035 399 V CB -0.673 31.149 31.823 -0.001 0.000 0.658 399 V HN 0.493 nan 8.190 nan 0.000 0.452 400 Q N 0.126 119.884 119.800 -0.069 0.000 2.084 400 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 400 Q C 2.297 178.257 176.000 -0.066 0.000 0.978 400 Q CA 1.795 57.569 55.803 -0.047 0.000 0.844 400 Q CB -0.054 28.661 28.738 -0.038 0.000 0.898 400 Q HN 0.594 nan 8.270 nan 0.000 0.426 401 K N -0.021 120.320 120.400 -0.100 0.000 2.026 401 K HA -0.123 4.197 4.320 0.000 0.000 0.208 401 K C 2.143 178.659 176.600 -0.140 0.000 1.048 401 K CA 1.168 57.386 56.287 -0.115 0.000 0.929 401 K CB -0.249 32.172 32.500 -0.131 0.000 0.713 401 K HN 0.269 nan 8.250 nan 0.000 0.439 402 A N 1.428 124.160 122.820 -0.146 0.000 1.978 402 A HA -0.156 4.164 4.320 0.000 0.000 0.220 402 A C 2.305 179.817 177.584 -0.119 0.000 1.170 402 A CA 1.983 53.923 52.037 -0.161 0.000 0.636 402 A CB -0.580 18.358 19.000 -0.103 0.000 0.810 402 A HN 0.372 nan 8.150 nan 0.000 0.448 403 A N -0.899 121.917 122.820 -0.007 0.000 1.898 403 A HA -0.096 4.224 4.320 0.000 0.000 0.214 403 A C 2.033 179.664 177.584 0.078 0.000 1.183 403 A CA 1.259 53.369 52.037 0.122 0.000 0.622 403 A CB -0.426 18.630 19.000 0.093 0.000 0.824 403 A HN 0.615 nan 8.150 nan 0.000 0.444 404 Q N -0.471 119.318 119.800 -0.018 0.000 2.369 404 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 404 Q C 2.043 177.996 176.000 -0.078 0.000 0.963 404 Q CA 0.734 56.520 55.803 -0.028 0.000 0.894 404 Q CB -0.271 28.440 28.738 -0.046 0.000 0.965 404 Q HN 0.670 nan 8.270 nan 0.000 0.475 405 A N -0.171 122.526 122.820 -0.205 0.000 2.119 405 A HA -0.063 4.257 4.320 0.000 0.000 0.217 405 A C 1.435 178.816 177.584 -0.338 0.000 1.153 405 A CA 0.756 52.600 52.037 -0.322 0.000 0.692 405 A CB -0.322 18.382 19.000 -0.493 0.000 0.799 405 A HN 0.317 nan 8.150 nan 0.000 0.458 406 F N -1.106 118.837 119.950 -0.011 0.000 2.505 406 F HA 0.207 4.734 4.527 0.000 0.000 0.289 406 F C 0.880 176.688 175.800 0.013 0.000 1.101 406 F CA 0.313 58.312 58.000 -0.002 0.000 1.446 406 F CB 0.537 39.536 39.000 -0.001 0.000 1.123 406 F HN 0.197 nan 8.300 nan 0.000 0.564 407 N N -0.471 118.340 118.700 0.186 0.000 2.752 407 N HA -0.009 4.731 4.740 0.000 0.000 0.268 407 N C 0.312 175.872 175.510 0.083 0.000 1.190 407 N CA 0.326 53.463 53.050 0.145 0.000 0.897 407 N CB 1.302 39.912 38.487 0.205 0.000 1.515 407 N HN -0.007 nan 8.380 nan 0.000 0.567 408 S N 0.856 116.580 115.700 0.039 0.000 2.465 408 S HA -0.063 4.407 4.470 0.000 0.000 0.241 408 S C 1.691 176.263 174.600 -0.046 0.000 1.000 408 S CA 1.226 59.422 58.200 -0.007 0.000 0.964 408 S CB -0.164 63.029 63.200 -0.012 0.000 0.763 408 S HN 0.559 nan 8.310 nan 0.000 0.512 409 G N 0.887 109.656 108.800 -0.051 0.000 2.712 409 G HA2 0.262 4.222 3.960 0.000 0.000 0.212 409 G HA3 0.262 4.222 3.960 0.000 0.000 0.212 409 G C 0.426 175.026 174.900 -0.501 0.000 1.142 409 G CA -0.404 44.536 45.100 -0.266 0.000 0.789 409 G HN 0.481 nan 8.290 nan 0.000 0.535 410 L N 1.091 122.164 121.223 -0.251 0.000 2.525 410 L HA 0.163 4.503 4.340 0.000 0.000 0.278 410 L C 0.087 176.858 176.870 -0.165 0.000 1.218 410 L CA -0.013 54.720 54.840 -0.179 0.000 0.878 410 L CB 0.780 42.844 42.059 0.007 0.000 1.127 410 L HN 0.005 nan 8.230 nan 0.000 0.492 411 L N 3.183 124.300 121.223 -0.177 0.000 2.282 411 L HA 0.414 4.754 4.340 0.000 0.000 0.288 411 L C -0.728 176.117 176.870 -0.042 0.000 1.033 411 L CA -0.462 54.305 54.840 -0.122 0.000 0.807 411 L CB 1.583 43.518 42.059 -0.206 0.000 1.209 411 L HN 0.643 nan 8.230 nan 0.000 0.423 412 C N 3.379 122.693 119.300 0.024 0.000 2.408 412 C HA 0.779 5.239 4.460 0.000 0.000 0.321 412 C C -0.022 175.037 174.990 0.114 0.000 1.245 412 C CA -0.735 58.322 59.018 0.064 0.000 1.523 412 C CB 1.648 29.408 27.740 0.032 0.000 2.178 412 C HN 0.535 nan 8.230 nan 0.000 0.488 413 V N 2.513 122.521 119.914 0.156 0.000 2.668 413 V HA 0.682 4.802 4.120 0.000 0.000 0.304 413 V C 0.156 176.325 176.094 0.125 0.000 1.071 413 V CA -0.420 61.984 62.300 0.174 0.000 0.894 413 V CB 1.708 33.692 31.823 0.269 0.000 1.008 413 V HN 1.074 nan 8.190 nan 0.000 0.425 414 A N 3.262 126.128 122.820 0.076 0.000 2.366 414 A HA 0.616 4.936 4.320 0.000 0.000 0.272 414 A C 0.316 177.993 177.584 0.154 0.000 1.135 414 A CA -0.058 51.979 52.037 0.001 0.000 0.804 414 A CB 0.242 19.032 19.000 -0.350 0.000 1.064 414 A HN 0.945 nan 8.150 nan 0.000 0.499 415 C N 1.142 120.530 119.300 0.146 0.000 2.496 415 C HA 0.906 5.366 4.460 0.000 0.000 0.148 415 C C 1.827 176.929 174.990 0.188 0.000 2.859 415 C CA 0.492 59.622 59.018 0.187 0.000 1.950 415 C CB -0.487 27.379 27.740 0.210 0.000 2.862 415 C HN 1.755 nan 8.230 nan 0.000 0.345 416 G N 1.045 109.941 108.800 0.159 0.000 2.578 416 G HA2 -0.323 3.637 3.960 0.000 0.000 0.284 416 G HA3 -0.323 3.637 3.960 0.000 0.000 0.284 416 G C 1.093 176.057 174.900 0.107 0.000 1.283 416 G CA 1.427 46.600 45.100 0.122 0.000 0.944 416 G HN 1.579 nan 8.290 nan 0.000 0.558 417 S N -1.301 114.456 115.700 0.096 0.000 2.400 417 S HA -0.195 4.275 4.470 0.000 0.000 0.232 417 S C 2.035 176.688 174.600 0.088 0.000 1.025 417 S CA 2.255 60.497 58.200 0.070 0.000 0.993 417 S CB -0.487 62.753 63.200 0.066 0.000 0.808 417 S HN 1.225 nan 8.310 nan 0.000 0.478 418 Y N 2.692 123.003 120.300 0.019 0.000 2.097 418 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 418 Y C 2.785 178.693 175.900 0.013 0.000 1.152 418 Y CA 2.129 60.240 58.100 0.019 0.000 1.136 418 Y CB -0.455 38.024 38.460 0.031 0.000 0.975 418 Y HN 0.233 nan 8.280 nan 0.000 0.498 419 R N 0.471 121.092 120.500 0.202 0.000 2.189 419 R HA -0.056 4.284 4.340 0.000 0.000 0.223 419 R C 1.675 177.955 176.300 -0.034 0.000 1.092 419 R CA 1.060 57.213 56.100 0.088 0.000 0.989 419 R CB -0.124 30.266 30.300 0.150 0.000 0.876 419 R HN 0.307 nan 8.270 nan 0.000 0.457 420 R N -0.495 119.981 120.500 -0.040 0.000 2.325 420 R HA 0.098 4.439 4.340 0.000 0.000 0.214 420 R C 0.656 176.888 176.300 -0.115 0.000 0.961 420 R CA 0.595 56.642 56.100 -0.089 0.000 1.086 420 R CB 0.459 30.708 30.300 -0.085 0.000 1.037 420 R HN 0.479 nan 8.270 nan 0.000 0.493 421 G N 1.767 110.477 108.800 -0.150 0.000 2.155 421 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 421 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 421 G C 0.026 174.847 174.900 -0.131 0.000 0.983 421 G CA 0.067 45.065 45.100 -0.170 0.000 0.676 421 G HN 0.138 nan 8.290 nan 0.000 0.528 422 K N 0.013 120.357 120.400 -0.094 0.000 2.380 422 K HA 0.522 4.842 4.320 0.000 0.000 0.267 422 K C 1.559 178.132 176.600 -0.046 0.000 0.990 422 K CA 0.337 56.594 56.287 -0.050 0.000 0.946 422 K CB 0.613 33.107 32.500 -0.011 0.000 0.937 422 K HN 0.463 nan 8.250 nan 0.000 0.491 423 A N 1.363 124.169 122.820 -0.023 0.000 2.067 423 A HA -0.040 4.280 4.320 0.000 0.000 0.217 423 A C 0.811 178.407 177.584 0.020 0.000 1.156 423 A CA 1.378 53.409 52.037 -0.010 0.000 0.683 423 A CB -0.210 18.787 19.000 -0.005 0.000 0.808 423 A HN 0.771 nan 8.150 nan 0.000 0.455 424 T N -3.993 110.580 114.554 0.031 0.000 2.900 424 T HA 0.568 4.918 4.350 0.000 0.000 0.295 424 T C -0.915 173.824 174.700 0.065 0.000 1.044 424 T CA -0.849 61.282 62.100 0.051 0.000 0.995 424 T CB 1.479 70.374 68.868 0.044 0.000 1.072 424 T HN 0.181 nan 8.240 nan 0.000 0.473 425 C N 1.694 121.043 119.300 0.082 0.000 2.482 425 C HA 0.764 5.224 4.460 0.000 0.000 0.317 425 C C 1.870 176.898 174.990 0.064 0.000 1.197 425 C CA -0.478 58.593 59.018 0.089 0.000 1.432 425 C CB 0.924 28.746 27.740 0.137 0.000 2.062 425 C HN 1.215 nan 8.230 nan 0.000 0.471 426 G N 1.316 110.148 108.800 0.052 0.000 2.484 426 G HA2 0.168 4.128 3.960 0.000 0.000 0.218 426 G HA3 0.168 4.128 3.960 0.000 0.000 0.218 426 G C 0.155 175.057 174.900 0.005 0.000 1.130 426 G CA 1.309 46.429 45.100 0.034 0.000 0.784 426 G HN 0.898 nan 8.290 nan 0.000 0.543 427 D N -2.263 118.144 120.400 0.012 0.000 2.779 427 D HA 0.425 5.065 4.640 0.000 0.000 0.331 427 D C -1.309 174.994 176.300 0.005 0.000 1.331 427 D CA -0.744 53.243 54.000 -0.022 0.000 0.866 427 D CB 1.212 41.986 40.800 -0.043 0.000 1.409 427 D HN -0.017 nan 8.370 nan 0.000 0.486 428 V N 0.047 119.952 119.914 -0.015 0.000 2.686 428 V HA 0.484 4.604 4.120 0.000 0.000 0.306 428 V C -1.379 174.715 176.094 -0.001 0.000 1.065 428 V CA -0.771 61.518 62.300 -0.017 0.000 0.894 428 V CB 1.867 33.663 31.823 -0.044 0.000 1.004 428 V HN 0.557 nan 8.190 nan 0.000 0.424 429 D N 3.673 124.082 120.400 0.014 0.000 2.462 429 D HA 0.383 5.023 4.640 0.000 0.000 0.245 429 D C -0.729 175.576 176.300 0.009 0.000 1.122 429 D CA -0.194 53.819 54.000 0.022 0.000 0.864 429 D CB 2.544 43.389 40.800 0.074 0.000 1.098 429 D HN 0.249 nan 8.370 nan 0.000 0.541 430 V N 3.134 123.051 119.914 0.005 0.000 2.333 430 V HA 0.187 4.307 4.120 0.000 0.000 0.274 430 V C 0.143 176.253 176.094 0.027 0.000 1.028 430 V CA -0.751 61.561 62.300 0.020 0.000 0.851 430 V CB 1.307 33.145 31.823 0.025 0.000 1.000 430 V HN 0.355 nan 8.190 nan 0.000 0.456 431 L N 7.495 128.758 121.223 0.068 0.000 2.312 431 L HA 0.659 4.999 4.340 0.000 0.000 0.281 431 L C -0.442 176.523 176.870 0.158 0.000 1.070 431 L CA 0.420 55.324 54.840 0.107 0.000 0.805 431 L CB 0.890 43.074 42.059 0.209 0.000 1.174 431 L HN 0.520 nan 8.230 nan 0.000 0.434 432 I N 4.098 124.748 120.570 0.133 0.000 2.647 432 I HA 0.580 4.750 4.170 0.000 0.000 0.295 432 I C -0.220 175.929 176.117 0.053 0.000 1.078 432 I CA -0.388 60.965 61.300 0.089 0.000 1.048 432 I CB 2.260 40.322 38.000 0.104 0.000 1.239 432 I HN 0.638 nan 8.210 nan 0.000 0.421 433 T N 2.413 116.929 114.554 -0.064 0.000 2.665 433 T HA 0.410 4.760 4.350 0.000 0.000 0.303 433 T C -2.045 172.615 174.700 -0.066 0.000 1.334 433 T CA -0.435 61.611 62.100 -0.089 0.000 1.011 433 T CB 1.657 70.381 68.868 -0.239 0.000 1.573 433 T HN 0.643 nan 8.240 nan 0.000 0.492 434 H N 0.614 119.600 119.070 -0.141 0.000 2.856 434 H HA 0.402 4.958 4.556 0.000 0.000 0.355 434 H C -2.373 172.702 175.328 -0.422 0.000 1.079 434 H CA -1.750 54.187 56.048 -0.185 0.000 1.240 434 H CB 2.588 32.326 29.762 -0.040 0.000 1.701 434 H HN 0.292 nan 8.280 nan 0.000 0.527 435 P HA -0.151 nan 4.420 nan 0.000 0.216 435 P C 0.905 177.966 177.300 -0.399 0.000 1.150 435 P CA 1.631 64.133 63.100 -0.996 0.000 0.837 435 P CB 0.280 31.613 31.700 -0.612 0.000 0.786 436 D N -1.422 119.011 120.400 0.055 0.000 2.350 436 D HA -0.039 4.601 4.640 0.000 0.000 0.216 436 D C 1.563 177.845 176.300 -0.030 0.000 0.968 436 D CA 1.267 55.243 54.000 -0.041 0.000 0.894 436 D CB -1.126 39.599 40.800 -0.124 0.000 0.909 436 D HN 0.260 nan 8.370 nan 0.000 0.520 437 G N 0.016 108.820 108.800 0.007 0.000 2.225 437 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 437 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 437 G C 1.376 176.375 174.900 0.165 0.000 0.988 437 G CA 0.388 45.542 45.100 0.090 0.000 0.625 437 G HN 0.356 nan 8.290 nan 0.000 0.527 438 R N -0.262 120.294 120.500 0.094 0.000 2.492 438 R HA 0.302 4.642 4.340 0.000 0.000 0.219 438 R C 2.028 178.312 176.300 -0.026 0.000 0.886 438 R CA 0.833 56.980 56.100 0.077 0.000 1.003 438 R CB -0.603 29.687 30.300 -0.017 0.000 1.345 438 R HN 0.272 nan 8.270 nan 0.000 0.631 439 S N 1.920 117.525 115.700 -0.160 0.000 2.603 439 S HA -0.062 4.408 4.470 0.000 0.000 0.229 439 S C 1.372 175.965 174.600 -0.012 0.000 0.972 439 S CA 0.512 58.581 58.200 -0.219 0.000 0.935 439 S CB -0.347 62.510 63.200 -0.570 0.000 0.769 439 S HN 0.429 nan 8.310 nan 0.000 0.536 440 H N 0.674 119.738 119.070 -0.010 0.000 2.512 440 H HA 0.224 4.780 4.556 0.000 0.000 0.279 440 H C 0.533 175.883 175.328 0.037 0.000 0.999 440 H CA -0.036 56.049 56.048 0.061 0.000 1.283 440 H CB -0.293 29.520 29.762 0.084 0.000 1.421 440 H HN 0.222 nan 8.280 nan 0.000 0.554 441 R N 0.762 120.870 120.500 -0.654 0.000 2.590 441 R HA 0.209 4.550 4.340 0.000 0.000 0.274 441 R C 0.896 177.078 176.300 -0.196 0.000 1.061 441 R CA 0.792 56.618 56.100 -0.457 0.000 1.081 441 R CB 0.248 30.288 30.300 -0.434 0.000 0.984 441 R HN 0.590 nan 8.270 nan 0.000 0.448 442 G N 2.135 110.859 108.800 -0.127 0.000 2.153 442 G HA2 -0.270 3.691 3.960 0.000 0.000 0.252 442 G HA3 -0.270 3.691 3.960 0.000 0.000 0.252 442 G C 0.490 175.322 174.900 -0.114 0.000 0.994 442 G CA 0.219 45.262 45.100 -0.096 0.000 0.698 442 G HN 0.645 nan 8.290 nan 0.000 0.521 443 I N -1.563 118.970 120.570 -0.062 0.000 3.300 443 I HA 0.195 4.365 4.170 0.000 0.000 0.279 443 I C 2.221 178.313 176.117 -0.041 0.000 1.172 443 I CA 0.196 61.438 61.300 -0.097 0.000 1.431 443 I CB -0.251 37.756 38.000 0.012 0.000 1.240 443 I HN 0.171 nan 8.210 nan 0.000 0.453 444 F N 2.086 121.990 119.950 -0.077 0.000 2.032 444 F HA -0.387 4.140 4.527 0.000 0.000 0.297 444 F C 2.664 178.417 175.800 -0.079 0.000 1.125 444 F CA 2.381 60.354 58.000 -0.044 0.000 1.202 444 F CB -0.411 38.586 39.000 -0.005 0.000 0.958 444 F HN -0.063 nan 8.300 nan 0.000 0.491 445 S N 0.160 115.908 115.700 0.079 0.000 2.370 445 S HA -0.211 4.259 4.470 0.000 0.000 0.226 445 S C 1.990 176.482 174.600 -0.180 0.000 1.033 445 S CA 1.489 59.654 58.200 -0.058 0.000 1.011 445 S CB -0.397 62.824 63.200 0.035 0.000 0.852 445 S HN 0.382 nan 8.310 nan 0.000 0.457 446 R N 0.230 120.579 120.500 -0.252 0.000 2.092 446 R HA -0.013 4.327 4.340 0.000 0.000 0.231 446 R C 2.308 178.464 176.300 -0.240 0.000 1.119 446 R CA 0.936 56.808 56.100 -0.380 0.000 0.970 446 R CB -0.498 29.279 30.300 -0.870 0.000 0.864 446 R HN 0.290 nan 8.270 nan 0.000 0.440 447 L N 1.203 122.307 121.223 -0.199 0.000 2.027 447 L HA -0.127 4.213 4.340 0.000 0.000 0.206 447 L C 1.934 178.735 176.870 -0.115 0.000 1.074 447 L CA 1.638 56.481 54.840 0.005 0.000 0.745 447 L CB -0.475 41.560 42.059 -0.040 0.000 0.898 447 L HN 0.108 nan 8.230 nan 0.000 0.433 448 L N -0.631 120.406 121.223 -0.310 0.000 2.012 448 L HA -0.229 4.111 4.340 0.000 0.000 0.210 448 L C 2.371 179.127 176.870 -0.191 0.000 1.073 448 L CA 1.588 56.201 54.840 -0.379 0.000 0.748 448 L CB -1.022 40.703 42.059 -0.557 0.000 0.891 448 L HN 0.317 nan 8.230 nan 0.000 0.431 449 D N -0.537 119.787 120.400 -0.127 0.000 2.123 449 D HA -0.198 4.442 4.640 0.000 0.000 0.196 449 D C 2.340 178.640 176.300 -0.000 0.000 0.992 449 D CA 1.700 55.670 54.000 -0.050 0.000 0.833 449 D CB -0.006 40.775 40.800 -0.031 0.000 0.954 449 D HN 0.173 nan 8.370 nan 0.000 0.455 450 S N -0.015 115.715 115.700 0.049 0.000 2.368 450 S HA -0.087 4.383 4.470 0.000 0.000 0.225 450 S C 2.158 176.776 174.600 0.030 0.000 1.030 450 S CA 0.639 58.890 58.200 0.085 0.000 0.999 450 S CB -0.180 63.142 63.200 0.202 0.000 0.844 450 S HN 0.187 nan 8.310 nan 0.000 0.459 451 L N 0.539 121.771 121.223 0.015 0.000 2.217 451 L HA 0.024 4.364 4.340 0.000 0.000 0.211 451 L C 2.883 179.795 176.870 0.070 0.000 1.107 451 L CA 0.847 55.722 54.840 0.058 0.000 0.783 451 L CB -0.412 41.700 42.059 0.088 0.000 0.919 451 L HN 0.251 nan 8.230 nan 0.000 0.442 452 R N -0.069 120.436 120.500 0.009 0.000 2.062 452 R HA -0.134 4.206 4.340 0.000 0.000 0.229 452 R C 2.241 178.559 176.300 0.029 0.000 1.128 452 R CA 1.145 57.253 56.100 0.013 0.000 0.960 452 R CB -0.283 30.011 30.300 -0.010 0.000 0.855 452 R HN 0.455 nan 8.270 nan 0.000 0.432 453 Q N 0.466 120.280 119.800 0.023 0.000 2.234 453 Q HA -0.180 4.161 4.340 0.000 0.000 0.206 453 Q C 1.571 177.585 176.000 0.024 0.000 0.980 453 Q CA 1.341 57.157 55.803 0.021 0.000 0.869 453 Q CB 0.053 28.802 28.738 0.018 0.000 0.912 453 Q HN 0.438 nan 8.270 nan 0.000 0.436 454 E N -1.030 119.190 120.200 0.033 0.000 2.358 454 E HA -0.024 4.326 4.350 0.000 0.000 0.195 454 E C 0.867 177.506 176.600 0.065 0.000 1.010 454 E CA 0.367 56.788 56.400 0.034 0.000 0.856 454 E CB 0.250 29.962 29.700 0.021 0.000 0.795 454 E HN 0.514 nan 8.360 nan 0.000 0.504 455 G N 0.866 109.713 108.800 0.078 0.000 2.143 455 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 455 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 455 G C 0.472 175.446 174.900 0.124 0.000 0.981 455 G CA 0.335 45.482 45.100 0.079 0.000 0.665 455 G HN 0.373 nan 8.290 nan 0.000 0.528 456 F N 0.550 120.484 119.950 -0.028 0.000 2.187 456 F HA 0.410 4.937 4.527 0.000 0.000 0.295 456 F C 1.349 177.137 175.800 -0.020 0.000 1.091 456 F CA 0.543 58.521 58.000 -0.037 0.000 1.308 456 F CB 0.079 39.048 39.000 -0.051 0.000 1.030 456 F HN 0.118 nan 8.300 nan 0.000 0.487 457 L N 1.366 122.548 121.223 -0.069 0.000 2.265 457 L HA 0.216 4.556 4.340 0.000 0.000 0.288 457 L C 1.289 178.141 176.870 -0.030 0.000 1.058 457 L CA 0.156 54.914 54.840 -0.138 0.000 0.809 457 L CB 1.262 43.275 42.059 -0.075 0.000 1.179 457 L HN 0.154 nan 8.230 nan 0.000 0.429 458 T N -2.447 112.104 114.554 -0.005 0.000 3.015 458 T HA 0.195 4.545 4.350 0.000 0.000 0.250 458 T C 0.348 175.108 174.700 0.100 0.000 1.057 458 T CA -0.014 62.136 62.100 0.082 0.000 1.066 458 T CB 0.429 69.412 68.868 0.192 0.000 0.959 458 T HN 0.487 nan 8.240 nan 0.000 0.488 459 D N 1.105 121.562 120.400 0.096 0.000 2.837 459 D HA 0.342 4.983 4.640 0.000 0.000 0.220 459 D C -1.849 174.492 176.300 0.069 0.000 1.236 459 D CA -0.483 53.570 54.000 0.089 0.000 0.838 459 D CB 2.339 43.210 40.800 0.119 0.000 1.647 459 D HN 0.071 nan 8.370 nan 0.000 0.486 460 D N 1.540 121.971 120.400 0.053 0.000 2.256 460 D HA 0.301 4.941 4.640 0.000 0.000 0.240 460 D C 1.050 177.285 176.300 -0.108 0.000 1.062 460 D CA -0.430 53.568 54.000 -0.004 0.000 0.832 460 D CB 2.495 43.362 40.800 0.111 0.000 1.135 460 D HN 0.209 nan 8.370 nan 0.000 0.484 461 L N 0.901 121.957 121.223 -0.279 0.000 2.200 461 L HA 0.166 4.506 4.340 0.000 0.000 0.200 461 L C 0.395 177.192 176.870 -0.121 0.000 1.072 461 L CA 0.620 55.291 54.840 -0.281 0.000 0.787 461 L CB 0.325 41.962 42.059 -0.702 0.000 0.957 461 L HN 0.134 nan 8.230 nan 0.000 0.459 462 V N -0.466 119.340 119.914 -0.181 0.000 2.445 462 V HA 0.151 4.271 4.120 0.000 0.000 0.283 462 V C 0.761 176.824 176.094 -0.053 0.000 1.014 462 V CA -0.197 62.078 62.300 -0.042 0.000 0.852 462 V CB 1.456 33.297 31.823 0.030 0.000 1.021 462 V HN 0.103 nan 8.190 nan 0.000 0.435 463 S N 2.673 118.414 115.700 0.069 0.000 2.387 463 S HA -0.147 4.323 4.470 0.000 0.000 0.230 463 S C 0.685 175.515 174.600 0.383 0.000 1.035 463 S CA 1.490 59.830 58.200 0.234 0.000 1.014 463 S CB -0.048 63.267 63.200 0.193 0.000 0.836 463 S HN 0.818 nan 8.310 nan 0.000 0.466 464 Q N -0.373 119.595 119.800 0.280 0.000 2.443 464 Q HA 0.301 4.641 4.340 0.000 0.000 0.258 464 Q C -2.026 174.055 176.000 0.135 0.000 0.967 464 Q CA -0.385 55.603 55.803 0.308 0.000 0.951 464 Q CB 1.420 30.347 28.738 0.315 0.000 1.459 464 Q HN 0.239 nan 8.270 nan 0.000 0.415 465 E N 3.249 123.492 120.200 0.071 0.000 2.246 465 E HA 0.312 4.662 4.350 0.000 0.000 0.266 465 E C -1.374 175.211 176.600 -0.025 0.000 0.880 465 E CA -0.349 56.076 56.400 0.041 0.000 0.762 465 E CB 1.639 31.384 29.700 0.076 0.000 1.180 465 E HN 0.558 nan 8.360 nan 0.000 0.416 466 E N 3.569 123.761 120.200 -0.014 0.000 2.102 466 E HA 0.191 4.541 4.350 0.000 0.000 0.263 466 E C -0.876 175.739 176.600 0.024 0.000 0.894 466 E CA -0.666 55.717 56.400 -0.029 0.000 0.746 466 E CB 1.048 30.722 29.700 -0.043 0.000 1.129 466 E HN 0.261 nan 8.360 nan 0.000 0.416 467 N N 3.177 121.916 118.700 0.065 0.000 2.621 467 N HA 0.215 4.955 4.740 0.000 0.000 0.237 467 N C 0.414 176.037 175.510 0.188 0.000 0.997 467 N CA 0.633 53.765 53.050 0.136 0.000 0.918 467 N CB 0.878 39.468 38.487 0.173 0.000 1.122 467 N HN 0.746 nan 8.380 nan 0.000 0.510 468 G N 3.296 112.126 108.800 0.049 0.000 2.583 468 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 468 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 468 G C 0.417 175.331 174.900 0.024 0.000 1.203 468 G CA 0.252 45.321 45.100 -0.052 0.000 0.987 468 G HN 0.603 nan 8.290 nan 0.000 0.554 469 Q N 0.813 120.645 119.800 0.054 0.000 2.403 469 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 469 Q C 0.934 177.012 176.000 0.131 0.000 0.932 469 Q CA 0.220 56.079 55.803 0.093 0.000 0.945 469 Q CB 0.252 29.056 28.738 0.111 0.000 1.045 469 Q HN 0.583 nan 8.270 nan 0.000 0.511 470 Q N 0.811 120.709 119.800 0.163 0.000 2.243 470 Q HA 0.254 4.594 4.340 0.000 0.000 0.252 470 Q C -0.730 175.265 176.000 -0.009 0.000 0.909 470 Q CA -0.020 55.851 55.803 0.114 0.000 0.922 470 Q CB 1.299 30.127 28.738 0.150 0.000 1.215 470 Q HN 0.110 nan 8.270 nan 0.000 0.427 471 Q N 1.883 121.608 119.800 -0.126 0.000 2.316 471 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 471 Q C -1.107 174.700 176.000 -0.322 0.000 0.987 471 Q CA -0.458 55.075 55.803 -0.450 0.000 0.852 471 Q CB 2.212 30.394 28.738 -0.926 0.000 1.287 471 Q HN 0.279 nan 8.270 nan 0.000 0.448 472 K N 2.209 122.496 120.400 -0.188 0.000 2.427 472 K HA 0.365 4.685 4.320 0.000 0.000 0.252 472 K C -2.047 174.792 176.600 0.398 0.000 0.931 472 K CA -0.682 55.692 56.287 0.144 0.000 0.793 472 K CB 1.376 33.938 32.500 0.103 0.000 1.211 472 K HN 0.596 nan 8.250 nan 0.000 0.426 473 Y N 5.087 125.622 120.300 0.391 0.000 2.364 473 Y HA 0.485 5.035 4.550 0.000 0.000 0.340 473 Y C -1.687 174.277 175.900 0.107 0.000 0.975 473 Y CA -0.836 57.430 58.100 0.276 0.000 1.089 473 Y CB 1.060 39.594 38.460 0.123 0.000 1.192 473 Y HN 0.441 nan 8.280 nan 0.000 0.454 474 L N 7.327 128.160 121.223 -0.650 0.000 2.343 474 L HA 0.806 5.146 4.340 0.000 0.000 0.278 474 L C 0.108 176.399 176.870 -0.966 0.000 0.996 474 L CA -0.461 54.051 54.840 -0.547 0.000 0.831 474 L CB 1.353 43.272 42.059 -0.233 0.000 1.232 474 L HN 0.935 nan 8.230 nan 0.000 0.413 475 G N 2.429 110.773 108.800 -0.760 0.000 2.753 475 G HA2 0.653 4.613 3.960 0.000 0.000 0.303 475 G HA3 0.653 4.613 3.960 0.000 0.000 0.303 475 G C -1.714 173.045 174.900 -0.235 0.000 1.242 475 G CA -0.372 44.421 45.100 -0.512 0.000 0.810 475 G HN 0.171 nan 8.290 nan 0.000 0.515 476 V N 0.070 119.941 119.914 -0.072 0.000 2.656 476 V HA 0.612 4.733 4.120 0.000 0.000 0.307 476 V C 0.105 176.114 176.094 -0.141 0.000 1.051 476 V CA -0.626 61.633 62.300 -0.069 0.000 0.893 476 V CB 0.839 32.688 31.823 0.042 0.000 0.999 476 V HN 1.346 nan 8.190 nan 0.000 0.426 477 C N 3.763 122.895 119.300 -0.280 0.000 2.971 477 C HA 0.985 5.445 4.460 0.000 0.000 0.310 477 C C -0.614 174.074 174.990 -0.503 0.000 1.285 477 C CA -0.937 57.691 59.018 -0.650 0.000 1.593 477 C CB 1.981 28.970 27.740 -1.251 0.000 2.076 477 C HN 1.067 nan 8.230 nan 0.000 0.472 478 R N 1.845 122.009 120.500 -0.559 0.000 2.510 478 R HA 0.590 4.930 4.340 0.000 0.000 0.287 478 R C -1.451 174.869 176.300 0.033 0.000 1.084 478 R CA -0.577 55.350 56.100 -0.289 0.000 0.934 478 R CB 1.039 31.065 30.300 -0.457 0.000 1.201 478 R HN 0.959 nan 8.270 nan 0.000 0.431 479 L N 5.046 126.350 121.223 0.135 0.000 2.467 479 L HA 0.299 4.639 4.340 0.000 0.000 0.270 479 L C -1.804 175.119 176.870 0.087 0.000 1.205 479 L CA -1.661 53.302 54.840 0.204 0.000 0.828 479 L CB 0.436 42.566 42.059 0.120 0.000 1.101 479 L HN 0.488 nan 8.230 nan 0.000 0.479 480 P HA 0.336 nan 4.420 nan 0.000 0.272 480 P C -0.396 176.911 177.300 0.011 0.000 1.223 480 P CA -0.000 63.117 63.100 0.028 0.000 0.784 480 P CB 0.882 32.587 31.700 0.009 0.000 0.923 481 G N 1.486 110.289 108.800 0.005 0.000 2.465 481 G HA2 0.097 4.057 3.960 0.000 0.000 0.681 481 G HA3 0.097 4.057 3.960 0.000 0.000 0.681 481 G C -3.180 171.721 174.900 0.001 0.000 1.340 481 G CA -1.027 44.075 45.100 0.003 0.000 0.884 481 G HN 0.502 nan 8.290 nan 0.000 0.650 482 P HA 0.428 nan 4.420 nan 0.000 0.271 482 P C 1.055 178.359 177.300 0.007 0.000 1.226 482 P CA 1.444 64.548 63.100 0.006 0.000 0.765 482 P CB 0.958 32.663 31.700 0.008 0.000 0.835 483 G N 2.682 111.487 108.800 0.009 0.000 2.179 483 G HA2 -0.222 3.739 3.960 0.000 0.000 0.257 483 G HA3 -0.222 3.739 3.960 0.000 0.000 0.257 483 G C 0.334 175.238 174.900 0.007 0.000 1.010 483 G CA -0.360 44.748 45.100 0.014 0.000 0.736 483 G HN 0.587 nan 8.290 nan 0.000 0.513 484 R N -0.048 120.444 120.500 -0.014 0.000 2.594 484 R HA 0.400 4.740 4.340 0.000 0.000 0.272 484 R C 1.144 177.414 176.300 -0.051 0.000 1.074 484 R CA -0.187 55.895 56.100 -0.029 0.000 1.105 484 R CB 0.456 30.728 30.300 -0.046 0.000 1.008 484 R HN 0.465 nan 8.270 nan 0.000 0.472 485 R N 0.862 121.346 120.500 -0.027 0.000 2.543 485 R HA 0.228 4.568 4.340 0.000 0.000 0.268 485 R C -0.276 175.974 176.300 -0.084 0.000 1.067 485 R CA -0.711 55.392 56.100 0.005 0.000 1.142 485 R CB 0.514 30.848 30.300 0.058 0.000 1.110 485 R HN 0.498 nan 8.270 nan 0.000 0.549 486 H N 0.735 119.771 119.070 -0.058 0.000 2.525 486 H HA 0.312 4.868 4.556 0.000 0.000 0.339 486 H C -0.104 175.236 175.328 0.019 0.000 1.109 486 H CA 0.032 55.997 56.048 -0.140 0.000 1.352 486 H CB 0.757 30.218 29.762 -0.503 0.000 1.461 486 H HN 0.076 nan 8.280 nan 0.000 0.533 487 R N 1.939 122.485 120.500 0.076 0.000 2.795 487 R HA 0.397 4.737 4.340 0.000 0.000 0.275 487 R C -0.419 175.802 176.300 -0.132 0.000 0.981 487 R CA -1.145 54.973 56.100 0.030 0.000 0.917 487 R CB 1.733 32.019 30.300 -0.023 0.000 1.202 487 R HN 0.537 nan 8.270 nan 0.000 0.469 488 R N 1.630 121.928 120.500 -0.338 0.000 2.401 488 R HA 0.243 4.583 4.340 0.000 0.000 0.299 488 R C -0.350 175.815 176.300 -0.226 0.000 1.064 488 R CA -0.529 55.296 56.100 -0.459 0.000 1.000 488 R CB 0.151 30.102 30.300 -0.581 0.000 0.973 488 R HN 0.324 nan 8.270 nan 0.000 0.438 489 L N 3.304 124.417 121.223 -0.183 0.000 2.410 489 L HA 0.460 4.800 4.340 0.000 0.000 0.270 489 L C -1.310 175.554 176.870 -0.010 0.000 0.983 489 L CA -0.445 54.358 54.840 -0.062 0.000 0.822 489 L CB 2.087 44.130 42.059 -0.026 0.000 1.285 489 L HN 0.416 nan 8.230 nan 0.000 0.409 490 D N 5.412 125.829 120.400 0.029 0.000 2.498 490 D HA 0.586 5.226 4.640 0.000 0.000 0.247 490 D C -0.707 175.657 176.300 0.107 0.000 1.070 490 D CA 0.206 54.244 54.000 0.062 0.000 0.842 490 D CB 2.476 43.292 40.800 0.027 0.000 1.361 490 D HN 0.458 nan 8.370 nan 0.000 0.484 491 I N 2.184 122.875 120.570 0.202 0.000 2.498 491 I HA 0.450 4.620 4.170 0.000 0.000 0.290 491 I C -0.644 175.587 176.117 0.190 0.000 1.032 491 I CA -0.764 60.636 61.300 0.167 0.000 1.073 491 I CB 1.744 39.833 38.000 0.148 0.000 1.251 491 I HN 0.118 nan 8.210 nan 0.000 0.426 492 I N 6.544 127.160 120.570 0.077 0.000 2.499 492 I HA 0.374 4.544 4.170 0.000 0.000 0.288 492 I C -0.739 175.438 176.117 0.101 0.000 1.048 492 I CA -0.666 60.651 61.300 0.030 0.000 1.062 492 I CB 2.158 39.975 38.000 -0.306 0.000 1.238 492 I HN 0.101 nan 8.210 nan 0.000 0.426 493 V N 6.713 126.723 119.914 0.161 0.000 2.384 493 V HA 0.660 4.780 4.120 0.000 0.000 0.287 493 V C -0.166 176.023 176.094 0.158 0.000 1.020 493 V CA -0.656 61.756 62.300 0.187 0.000 0.850 493 V CB 1.763 33.749 31.823 0.271 0.000 0.987 493 V HN 0.539 nan 8.190 nan 0.000 0.436 494 V N 3.683 123.680 119.914 0.139 0.000 2.962 494 V HA 0.801 4.921 4.120 0.000 0.000 0.313 494 V C -2.763 173.245 176.094 -0.144 0.000 1.099 494 V CA -2.628 59.729 62.300 0.094 0.000 0.971 494 V CB 2.489 34.402 31.823 0.150 0.000 1.028 494 V HN 0.639 nan 8.190 nan 0.000 0.430 495 P HA 0.107 nan 4.420 nan 0.000 0.275 495 P C -0.059 177.169 177.300 -0.120 0.000 1.228 495 P CA 0.097 62.882 63.100 -0.524 0.000 0.786 495 P CB 0.793 32.420 31.700 -0.121 0.000 0.927 496 Y N 3.009 123.175 120.300 -0.222 0.000 2.181 496 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 496 Y C 2.602 178.542 175.900 0.066 0.000 1.179 496 Y CA 2.704 60.770 58.100 -0.058 0.000 1.179 496 Y CB -0.971 37.467 38.460 -0.036 0.000 0.973 496 Y HN 0.428 nan 8.280 nan 0.000 0.519 497 S N -0.926 114.820 115.700 0.077 0.000 2.500 497 S HA -0.162 4.308 4.470 0.000 0.000 0.239 497 S C 1.446 176.059 174.600 0.021 0.000 0.989 497 S CA 1.494 59.708 58.200 0.023 0.000 0.951 497 S CB -0.374 62.860 63.200 0.057 0.000 0.759 497 S HN 0.675 nan 8.310 nan 0.000 0.523 498 E N -0.780 119.457 120.200 0.063 0.000 2.498 498 E HA 0.232 4.582 4.350 0.000 0.000 0.203 498 E C 0.881 177.570 176.600 0.149 0.000 1.013 498 E CA -0.349 56.111 56.400 0.100 0.000 0.927 498 E CB -0.047 29.739 29.700 0.143 0.000 1.012 498 E HN 0.487 nan 8.360 nan 0.000 0.482 499 F N 2.430 122.339 119.950 -0.068 0.000 2.065 499 F HA -0.281 4.246 4.527 0.000 0.000 0.298 499 F C 2.191 177.993 175.800 0.004 0.000 1.112 499 F CA 1.813 59.789 58.000 -0.040 0.000 1.212 499 F CB -0.631 38.278 39.000 -0.151 0.000 0.975 499 F HN 0.024 nan 8.300 nan 0.000 0.476 500 A N -0.702 122.046 122.820 -0.121 0.000 1.883 500 A HA -0.252 4.068 4.320 0.000 0.000 0.217 500 A C 2.458 179.997 177.584 -0.075 0.000 1.186 500 A CA 1.990 53.923 52.037 -0.174 0.000 0.624 500 A CB -1.643 17.312 19.000 -0.075 0.000 0.822 500 A HN 0.562 nan 8.150 nan 0.000 0.444 501 C N -1.229 118.062 119.300 -0.015 0.000 2.440 501 C HA 0.151 4.611 4.460 0.000 0.000 0.278 501 C C 3.314 178.334 174.990 0.051 0.000 1.295 501 C CA 0.556 59.577 59.018 0.006 0.000 1.738 501 C CB -1.302 26.436 27.740 -0.002 0.000 1.987 501 C HN 0.703 nan 8.230 nan 0.000 0.492 502 A N 0.142 123.026 122.820 0.107 0.000 1.902 502 A HA -0.106 4.215 4.320 0.000 0.000 0.217 502 A C 2.152 179.936 177.584 0.334 0.000 1.181 502 A CA 1.322 53.532 52.037 0.287 0.000 0.623 502 A CB -0.633 18.585 19.000 0.363 0.000 0.818 502 A HN 0.588 nan 8.150 nan 0.000 0.443 503 L N -1.198 120.082 121.223 0.095 0.000 2.012 503 L HA -0.191 4.149 4.340 0.000 0.000 0.210 503 L C 2.577 179.505 176.870 0.096 0.000 1.073 503 L CA 1.355 56.208 54.840 0.022 0.000 0.748 503 L CB -0.343 41.551 42.059 -0.276 0.000 0.891 503 L HN 0.457 nan 8.230 nan 0.000 0.431 504 L N -1.081 120.187 121.223 0.076 0.000 1.994 504 L HA -0.291 4.049 4.340 0.000 0.000 0.208 504 L C 2.361 179.296 176.870 0.107 0.000 1.071 504 L CA 1.894 56.800 54.840 0.111 0.000 0.745 504 L CB -0.895 41.207 42.059 0.073 0.000 0.892 504 L HN 0.198 nan 8.230 nan 0.000 0.431 505 Y N -0.630 119.620 120.300 -0.083 0.000 2.097 505 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 505 Y C 2.175 177.898 175.900 -0.296 0.000 1.152 505 Y CA 2.079 60.029 58.100 -0.251 0.000 1.136 505 Y CB -0.554 37.622 38.460 -0.473 0.000 0.975 505 Y HN 0.208 nan 8.280 nan 0.000 0.498 506 F N -1.124 118.900 119.950 0.123 0.000 2.604 506 F HA -0.091 4.436 4.527 0.000 0.000 0.298 506 F C 2.231 178.037 175.800 0.010 0.000 1.131 506 F CA 1.251 59.277 58.000 0.043 0.000 1.457 506 F CB -0.387 38.693 39.000 0.134 0.000 1.095 506 F HN -0.045 nan 8.300 nan 0.000 0.574 507 T N -0.807 113.823 114.554 0.127 0.000 3.014 507 T HA 0.218 4.568 4.350 0.000 0.000 0.263 507 T C 1.594 176.312 174.700 0.030 0.000 1.078 507 T CA 0.836 62.990 62.100 0.089 0.000 1.135 507 T CB -0.601 68.311 68.868 0.074 0.000 0.895 507 T HN 0.484 nan 8.240 nan 0.000 0.480 508 G N 1.718 110.518 108.800 -0.001 0.000 2.574 508 G HA2 -0.301 3.659 3.960 0.000 0.000 0.282 508 G HA3 -0.301 3.659 3.960 0.000 0.000 0.282 508 G C 0.439 175.402 174.900 0.105 0.000 1.257 508 G CA 0.162 45.272 45.100 0.017 0.000 0.956 508 G HN 1.000 nan 8.290 nan 0.000 0.560 509 S N 0.022 115.784 115.700 0.104 0.000 2.606 509 S HA 0.586 5.056 4.470 0.000 0.000 0.257 509 S C 1.963 176.599 174.600 0.059 0.000 1.327 509 S CA 0.820 59.067 58.200 0.079 0.000 0.984 509 S CB 1.121 64.401 63.200 0.134 0.000 0.941 509 S HN 2.312 nan 8.310 nan 0.000 0.576 510 A N 0.490 123.266 122.820 -0.074 0.000 1.940 510 A HA -0.136 4.184 4.320 0.000 0.000 0.219 510 A C 2.118 179.663 177.584 -0.066 0.000 1.176 510 A CA 1.660 53.606 52.037 -0.151 0.000 0.631 510 A CB -1.380 17.475 19.000 -0.241 0.000 0.814 510 A HN 0.944 nan 8.150 nan 0.000 0.446 511 H N -2.068 117.077 119.070 0.126 0.000 2.357 511 H HA -0.088 4.468 4.556 0.000 0.000 0.301 511 H C 1.967 177.408 175.328 0.188 0.000 1.082 511 H CA 1.532 57.675 56.048 0.158 0.000 1.342 511 H CB -0.663 29.241 29.762 0.236 0.000 1.389 511 H HN 0.657 nan 8.280 nan 0.000 0.511 512 F N 2.364 122.440 119.950 0.210 0.000 2.134 512 F HA -0.195 4.332 4.527 0.000 0.000 0.299 512 F C 1.955 177.786 175.800 0.051 0.000 1.097 512 F CA 0.993 59.070 58.000 0.128 0.000 1.264 512 F CB 0.021 39.069 39.000 0.080 0.000 1.001 512 F HN -0.017 nan 8.300 nan 0.000 0.479 513 N N 0.535 119.213 118.700 -0.036 0.000 2.166 513 N HA -0.151 4.590 4.740 0.000 0.000 0.186 513 N C 1.952 177.380 175.510 -0.136 0.000 1.019 513 N CA 1.054 54.008 53.050 -0.159 0.000 0.856 513 N CB -0.515 37.893 38.487 -0.131 0.000 0.993 513 N HN 0.320 nan 8.380 nan 0.000 0.426 514 R N 0.487 120.959 120.500 -0.046 0.000 2.083 514 R HA -0.006 4.335 4.340 0.000 0.000 0.237 514 R C 2.057 178.327 176.300 -0.050 0.000 1.137 514 R CA 1.417 57.511 56.100 -0.010 0.000 0.951 514 R CB -0.103 30.236 30.300 0.064 0.000 0.851 514 R HN 0.157 nan 8.270 nan 0.000 0.434 515 S N 0.343 116.001 115.700 -0.070 0.000 2.359 515 S HA -0.145 4.325 4.470 0.000 0.000 0.224 515 S C 1.917 176.407 174.600 -0.182 0.000 1.035 515 S CA 1.254 59.397 58.200 -0.095 0.000 1.018 515 S CB -0.090 63.072 63.200 -0.062 0.000 0.876 515 S HN 0.253 nan 8.310 nan 0.000 0.448 516 M N 1.192 120.588 119.600 -0.340 0.000 2.117 516 M HA -0.039 4.442 4.480 0.000 0.000 0.262 516 M C 2.130 178.312 176.300 -0.197 0.000 1.065 516 M CA 1.404 56.494 55.300 -0.351 0.000 1.114 516 M CB -1.134 31.146 32.600 -0.534 0.000 1.361 516 M HN 0.278 nan 8.290 nan 0.000 0.408 517 R N -0.089 120.325 120.500 -0.143 0.000 2.075 517 R HA -0.042 4.298 4.340 0.000 0.000 0.232 517 R C 2.344 178.602 176.300 -0.070 0.000 1.126 517 R CA 1.428 57.477 56.100 -0.085 0.000 0.963 517 R CB -0.546 29.726 30.300 -0.047 0.000 0.858 517 R HN 0.386 nan 8.270 nan 0.000 0.435 518 A N 1.318 124.099 122.820 -0.066 0.000 1.908 518 A HA -0.175 4.145 4.320 0.000 0.000 0.218 518 A C 2.102 179.655 177.584 -0.052 0.000 1.181 518 A CA 1.166 53.173 52.037 -0.050 0.000 0.627 518 A CB -0.436 18.540 19.000 -0.040 0.000 0.818 518 A HN 0.241 nan 8.150 nan 0.000 0.445 519 L N -0.428 120.755 121.223 -0.066 0.000 2.027 519 L HA 0.011 4.351 4.340 0.000 0.000 0.206 519 L C 2.710 179.548 176.870 -0.053 0.000 1.074 519 L CA 2.081 56.888 54.840 -0.055 0.000 0.745 519 L CB -0.706 41.314 42.059 -0.064 0.000 0.898 519 L HN 0.327 nan 8.230 nan 0.000 0.433 520 A N -0.522 122.257 122.820 -0.070 0.000 1.940 520 A HA -0.301 4.020 4.320 0.000 0.000 0.219 520 A C 2.451 180.009 177.584 -0.042 0.000 1.176 520 A CA 2.144 54.145 52.037 -0.059 0.000 0.631 520 A CB -0.676 18.281 19.000 -0.071 0.000 0.814 520 A HN 0.519 nan 8.150 nan 0.000 0.446 521 K N -0.417 119.958 120.400 -0.042 0.000 2.026 521 K HA -0.173 4.147 4.320 0.000 0.000 0.208 521 K C 2.166 178.749 176.600 -0.029 0.000 1.048 521 K CA 2.057 58.324 56.287 -0.034 0.000 0.929 521 K CB -0.419 32.059 32.500 -0.036 0.000 0.713 521 K HN 0.637 nan 8.250 nan 0.000 0.439 522 T N -1.106 113.431 114.554 -0.028 0.000 2.897 522 T HA -0.112 4.238 4.350 0.000 0.000 0.271 522 T C 1.273 175.963 174.700 -0.017 0.000 1.084 522 T CA 1.212 63.299 62.100 -0.022 0.000 1.123 522 T CB -0.119 68.738 68.868 -0.019 0.000 0.865 522 T HN 0.237 nan 8.240 nan 0.000 0.496 523 K N 0.692 121.081 120.400 -0.019 0.000 2.437 523 K HA 0.419 4.739 4.320 0.000 0.000 0.205 523 K C 1.143 177.735 176.600 -0.014 0.000 1.026 523 K CA 0.143 56.421 56.287 -0.014 0.000 1.153 523 K CB 0.326 32.819 32.500 -0.013 0.000 0.863 523 K HN 0.442 nan 8.250 nan 0.000 0.502 524 G N 1.972 110.762 108.800 -0.017 0.000 2.221 524 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 524 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 524 G C -0.053 174.838 174.900 -0.016 0.000 1.041 524 G CA 0.463 45.554 45.100 -0.015 0.000 0.807 524 G HN 0.219 nan 8.290 nan 0.000 0.502 525 M N -0.379 119.209 119.600 -0.021 0.000 2.719 525 M HA 0.665 5.145 4.480 0.000 0.000 0.291 525 M C 0.162 176.445 176.300 -0.029 0.000 1.264 525 M CA -0.536 54.750 55.300 -0.024 0.000 0.811 525 M CB 2.544 35.129 32.600 -0.026 0.000 1.756 525 M HN 0.581 nan 8.290 nan 0.000 0.464 526 S N 1.040 116.722 115.700 -0.029 0.000 2.536 526 S HA 0.828 5.298 4.470 0.000 0.000 0.287 526 S C -1.505 173.071 174.600 -0.039 0.000 1.101 526 S CA -0.834 57.347 58.200 -0.032 0.000 0.950 526 S CB 2.065 65.251 63.200 -0.023 0.000 1.056 526 S HN 0.616 nan 8.310 nan 0.000 0.481 527 L N 2.964 124.159 121.223 -0.048 0.000 2.349 527 L HA 0.806 5.146 4.340 0.000 0.000 0.278 527 L C -0.232 176.605 176.870 -0.056 0.000 0.996 527 L CA 0.233 55.038 54.840 -0.058 0.000 0.825 527 L CB 1.692 43.699 42.059 -0.087 0.000 1.243 527 L HN 1.108 nan 8.230 nan 0.000 0.412 528 S N 2.226 117.882 115.700 -0.072 0.000 2.810 528 S HA 0.469 4.939 4.470 0.000 0.000 0.315 528 S C 0.572 175.013 174.600 -0.266 0.000 1.138 528 S CA -0.079 58.027 58.200 -0.157 0.000 0.889 528 S CB 1.109 64.257 63.200 -0.087 0.000 1.236 528 S HN 0.716 nan 8.310 nan 0.000 0.548 529 E N -0.201 119.626 120.200 -0.623 0.000 2.418 529 E HA -0.136 4.214 4.350 0.000 0.000 0.197 529 E C 0.817 177.194 176.600 -0.372 0.000 1.026 529 E CA 0.839 56.830 56.400 -0.683 0.000 0.862 529 E CB -0.415 28.566 29.700 -1.199 0.000 0.799 529 E HN 0.717 nan 8.360 nan 0.000 0.518 530 H N 0.882 119.872 119.070 -0.133 0.000 2.418 530 H HA 0.444 5.000 4.556 0.000 0.000 0.300 530 H C 1.001 176.310 175.328 -0.033 0.000 1.041 530 H CA 1.115 57.133 56.048 -0.049 0.000 1.364 530 H CB 0.916 30.649 29.762 -0.049 0.000 1.439 530 H HN 0.306 nan 8.280 nan 0.000 0.540 531 A N 0.279 123.141 122.820 0.071 0.000 2.456 531 A HA 0.374 4.694 4.320 0.000 0.000 0.294 531 A C -2.017 175.565 177.584 -0.004 0.000 1.057 531 A CA -0.712 51.342 52.037 0.029 0.000 0.623 531 A CB 0.471 19.495 19.000 0.039 0.000 1.338 531 A HN 0.071 nan 8.150 nan 0.000 0.464 532 L N 1.128 122.344 121.223 -0.012 0.000 2.265 532 L HA 0.790 5.130 4.340 0.000 0.000 0.289 532 L C -0.298 176.564 176.870 -0.014 0.000 1.033 532 L CA 0.394 55.219 54.840 -0.025 0.000 0.814 532 L CB 1.205 43.244 42.059 -0.033 0.000 1.203 532 L HN 0.692 nan 8.230 nan 0.000 0.423 533 S N 1.372 117.063 115.700 -0.016 0.000 2.634 533 S HA 0.707 5.177 4.470 0.000 0.000 0.296 533 S C -0.376 174.216 174.600 -0.013 0.000 1.104 533 S CA -0.426 57.767 58.200 -0.011 0.000 0.920 533 S CB 1.713 64.906 63.200 -0.010 0.000 1.111 533 S HN 0.790 nan 8.310 nan 0.000 0.493 534 T N -0.316 114.232 114.554 -0.010 0.000 2.788 534 T HA 0.657 5.007 4.350 0.000 0.000 0.287 534 T C 0.411 175.105 174.700 -0.011 0.000 1.007 534 T CA -0.610 61.484 62.100 -0.010 0.000 1.005 534 T CB 0.299 69.163 68.868 -0.007 0.000 1.012 534 T HN 0.801 nan 8.240 nan 0.000 0.530 535 A N 1.602 124.415 122.820 -0.011 0.000 2.531 535 A HA 0.473 4.793 4.320 0.000 0.000 0.236 535 A C 1.008 178.586 177.584 -0.010 0.000 1.062 535 A CA -0.376 51.654 52.037 -0.012 0.000 0.760 535 A CB -0.650 18.343 19.000 -0.012 0.000 0.995 535 A HN 1.610 nan 8.150 nan 0.000 0.501 536 V N 1.440 121.348 119.914 -0.010 0.000 3.139 536 V HA 0.394 4.514 4.120 0.000 0.000 0.307 536 V C 0.399 176.489 176.094 -0.006 0.000 1.095 536 V CA -0.542 61.752 62.300 -0.009 0.000 1.160 536 V CB 0.541 32.359 31.823 -0.009 0.000 1.003 536 V HN 0.654 nan 8.190 nan 0.000 0.489 537 V N 5.121 125.032 119.914 -0.004 0.000 2.385 537 V HA 0.450 4.570 4.120 0.000 0.000 0.269 537 V C 0.600 176.695 176.094 0.002 0.000 1.043 537 V CA -0.369 61.930 62.300 -0.001 0.000 0.906 537 V CB 0.251 32.074 31.823 -0.001 0.000 0.995 537 V HN 0.932 nan 8.190 nan 0.000 0.467 538 R N 4.132 124.635 120.500 0.005 0.000 2.393 538 R HA 0.383 4.723 4.340 0.000 0.000 0.310 538 R C 0.198 176.512 176.300 0.022 0.000 0.968 538 R CA -0.670 55.438 56.100 0.013 0.000 0.867 538 R CB 1.478 31.785 30.300 0.011 0.000 1.124 538 R HN 0.879 nan 8.270 nan 0.000 0.450 539 N N 1.035 119.758 118.700 0.038 0.000 2.292 539 N HA -0.003 4.737 4.740 0.000 0.000 0.278 539 N C 0.543 176.097 175.510 0.073 0.000 1.289 539 N CA -0.056 53.029 53.050 0.058 0.000 0.934 539 N CB -0.159 38.375 38.487 0.078 0.000 1.069 539 N HN 0.282 nan 8.380 nan 0.000 0.513 540 T N -0.216 114.395 114.554 0.096 0.000 2.737 540 T HA -0.153 4.197 4.350 0.000 0.000 0.269 540 T C 0.920 175.590 174.700 -0.050 0.000 1.040 540 T CA 1.735 63.844 62.100 0.014 0.000 1.142 540 T CB -0.560 68.290 68.868 -0.030 0.000 0.861 540 T HN 0.558 nan 8.240 nan 0.000 0.456 541 H N 0.200 119.265 119.070 -0.008 0.000 2.533 541 H HA 0.432 4.988 4.556 0.000 0.000 0.271 541 H C 1.419 176.741 175.328 -0.010 0.000 1.000 541 H CA -0.122 55.921 56.048 -0.009 0.000 1.149 541 H CB -0.469 29.288 29.762 -0.008 0.000 1.375 541 H HN 0.415 nan 8.280 nan 0.000 0.582 542 G N 0.656 109.510 108.800 0.089 0.000 2.392 542 G HA2 -0.238 3.722 3.960 0.000 0.000 0.290 542 G HA3 -0.238 3.722 3.960 0.000 0.000 0.290 542 G C -0.448 174.479 174.900 0.045 0.000 1.032 542 G CA 0.189 45.316 45.100 0.046 0.000 1.269 542 G HN 0.480 nan 8.290 nan 0.000 0.511 543 C N -0.441 118.885 119.300 0.043 0.000 2.985 543 C HA 0.874 5.334 4.460 0.000 0.000 0.314 543 C C 0.697 175.693 174.990 0.010 0.000 1.215 543 C CA -0.657 58.374 59.018 0.022 0.000 1.414 543 C CB 1.344 29.095 27.740 0.017 0.000 1.842 543 C HN 1.434 nan 8.230 nan 0.000 0.477 544 K N 0.248 120.648 120.400 0.001 0.000 2.366 544 K HA 0.396 4.716 4.320 0.000 0.000 0.272 544 K C 0.246 176.842 176.600 -0.006 0.000 1.151 544 K CA 1.131 57.416 56.287 -0.004 0.000 1.173 544 K CB -0.974 31.522 32.500 -0.007 0.000 0.853 544 K HN 1.596 nan 8.250 nan 0.000 0.473 545 V N 0.658 120.571 119.914 -0.003 0.000 3.477 545 V HA 0.634 4.754 4.120 0.000 0.000 0.297 545 V C 0.899 176.990 176.094 -0.006 0.000 1.433 545 V CA 0.873 63.171 62.300 -0.004 0.000 1.052 545 V CB -0.092 31.733 31.823 0.003 0.000 0.895 545 V HN 1.347 nan 8.190 nan 0.000 0.438 546 G N 0.350 109.146 108.800 -0.007 0.000 2.443 546 G HA2 0.484 4.444 3.960 0.000 0.000 0.303 546 G HA3 0.484 4.444 3.960 0.000 0.000 0.303 546 G C -3.642 171.252 174.900 -0.010 0.000 1.613 546 G CA -0.176 44.919 45.100 -0.008 0.000 0.879 546 G HN 0.020 nan 8.290 nan 0.000 0.632 547 P HA 0.397 nan 4.420 nan 0.000 0.274 547 P C 0.813 178.106 177.300 -0.012 0.000 1.231 547 P CA 0.132 63.223 63.100 -0.015 0.000 0.790 547 P CB 1.359 33.046 31.700 -0.021 0.000 0.951 548 G N 1.608 110.400 108.800 -0.012 0.000 2.616 548 G HA2 0.235 4.195 3.960 0.000 0.000 0.268 548 G HA3 0.235 4.195 3.960 0.000 0.000 0.268 548 G C -0.344 174.551 174.900 -0.009 0.000 1.213 548 G CA -0.669 44.425 45.100 -0.010 0.000 0.926 548 G HN 0.545 nan 8.290 nan 0.000 0.523 549 R N -0.587 119.909 120.500 -0.007 0.000 2.410 549 R HA 0.356 4.696 4.340 0.000 0.000 0.288 549 R C -0.311 175.987 176.300 -0.004 0.000 1.051 549 R CA -0.558 55.539 56.100 -0.005 0.000 1.021 549 R CB 0.960 31.259 30.300 -0.002 0.000 1.032 549 R HN 0.233 nan 8.270 nan 0.000 0.481 550 V N 6.241 126.153 119.914 -0.002 0.000 2.555 550 V HA 0.091 4.211 4.120 0.000 0.000 0.286 550 V C 0.379 176.476 176.094 0.004 0.000 1.044 550 V CA -0.043 62.257 62.300 0.001 0.000 1.026 550 V CB 0.990 32.816 31.823 0.003 0.000 0.981 550 V HN 0.601 nan 8.190 nan 0.000 0.480 551 L N 7.627 128.852 121.223 0.004 0.000 2.265 551 L HA 0.378 4.718 4.340 0.000 0.000 0.288 551 L C -2.208 174.667 176.870 0.009 0.000 1.058 551 L CA -1.795 53.048 54.840 0.006 0.000 0.809 551 L CB 1.121 43.181 42.059 0.003 0.000 1.179 551 L HN 0.438 nan 8.230 nan 0.000 0.429 552 P HA 0.009 nan 4.420 nan 0.000 0.261 552 P C -0.431 176.878 177.300 0.015 0.000 1.183 552 P CA 0.142 63.251 63.100 0.016 0.000 0.761 552 P CB 0.405 32.118 31.700 0.021 0.000 0.785 553 T N 0.663 115.223 114.554 0.009 0.000 3.209 553 T HA 0.333 4.683 4.350 0.000 0.000 0.366 553 T C -2.296 172.400 174.700 -0.007 0.000 1.293 553 T CA -1.898 60.207 62.100 0.008 0.000 1.417 553 T CB 0.908 69.780 68.868 0.006 0.000 1.013 553 T HN 0.036 nan 8.240 nan 0.000 0.572 554 P HA -0.051 nan 4.420 nan 0.000 0.216 554 P C 0.865 178.146 177.300 -0.031 0.000 1.150 554 P CA 1.408 64.493 63.100 -0.025 0.000 0.843 554 P CB 0.145 31.854 31.700 0.016 0.000 0.787 555 T N -5.913 108.641 114.554 0.001 0.000 2.865 555 T HA 0.308 4.658 4.350 0.000 0.000 0.294 555 T C 0.816 175.549 174.700 0.054 0.000 1.119 555 T CA -0.852 61.252 62.100 0.008 0.000 1.007 555 T CB 1.591 70.467 68.868 0.014 0.000 1.225 555 T HN -0.130 nan 8.240 nan 0.000 0.515 556 E N 0.347 120.604 120.200 0.095 0.000 2.085 556 E HA -0.171 4.179 4.350 0.000 0.000 0.194 556 E C 1.862 178.724 176.600 0.437 0.000 0.994 556 E CA 1.239 57.795 56.400 0.261 0.000 0.801 556 E CB -0.099 29.839 29.700 0.397 0.000 0.743 556 E HN 0.580 nan 8.360 nan 0.000 0.453 557 K N 0.695 121.268 120.400 0.289 0.000 2.103 557 K HA -0.167 4.153 4.320 0.000 0.000 0.207 557 K C 1.713 178.467 176.600 0.257 0.000 1.048 557 K CA 1.281 57.730 56.287 0.269 0.000 0.930 557 K CB -0.063 32.408 32.500 -0.048 0.000 0.716 557 K HN 0.141 nan 8.250 nan 0.000 0.444 558 D N 0.564 121.056 120.400 0.153 0.000 2.178 558 D HA -0.126 4.515 4.640 0.000 0.000 0.201 558 D C 1.972 178.340 176.300 0.113 0.000 0.980 558 D CA 0.936 55.001 54.000 0.107 0.000 0.842 558 D CB -0.075 40.761 40.800 0.060 0.000 0.948 558 D HN -0.021 nan 8.370 nan 0.000 0.472 559 V N 0.698 120.682 119.914 0.116 0.000 2.307 559 V HA -0.223 3.898 4.120 0.000 0.000 0.245 559 V C 2.188 178.289 176.094 0.011 0.000 1.045 559 V CA 1.339 63.643 62.300 0.007 0.000 1.024 559 V CB -0.637 31.118 31.823 -0.113 0.000 0.651 559 V HN 0.055 nan 8.190 nan 0.000 0.449 560 F N 0.266 120.275 119.950 0.097 0.000 2.171 560 F HA -0.119 4.409 4.527 0.000 0.000 0.300 560 F C 2.589 178.433 175.800 0.074 0.000 1.090 560 F CA 1.927 59.986 58.000 0.098 0.000 1.293 560 F CB -0.508 38.587 39.000 0.159 0.000 1.013 560 F HN -0.025 nan 8.300 nan 0.000 0.486 561 R N 0.970 121.632 120.500 0.269 0.000 2.082 561 R HA -0.176 4.164 4.340 0.000 0.000 0.234 561 R C 2.081 178.441 176.300 0.100 0.000 1.136 561 R CA 1.690 57.883 56.100 0.155 0.000 0.935 561 R CB -0.669 29.700 30.300 0.115 0.000 0.842 561 R HN 0.298 nan 8.270 nan 0.000 0.430 562 L N 0.750 122.018 121.223 0.075 0.000 2.353 562 L HA -0.113 4.227 4.340 0.000 0.000 0.220 562 L C 1.890 178.777 176.870 0.030 0.000 1.133 562 L CA 0.614 55.479 54.840 0.041 0.000 0.798 562 L CB -0.096 41.977 42.059 0.024 0.000 0.922 562 L HN 0.335 nan 8.230 nan 0.000 0.445 563 L N -0.407 120.838 121.223 0.037 0.000 2.592 563 L HA 0.183 4.523 4.340 0.000 0.000 0.227 563 L C 1.202 178.101 176.870 0.047 0.000 1.127 563 L CA 0.192 55.042 54.840 0.017 0.000 0.884 563 L CB -0.242 41.802 42.059 -0.026 0.000 1.065 563 L HN 0.420 nan 8.230 nan 0.000 0.457 564 G N 1.416 110.259 108.800 0.071 0.000 2.295 564 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 564 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 564 G C -0.213 174.746 174.900 0.098 0.000 1.055 564 G CA 0.185 45.329 45.100 0.073 0.000 0.922 564 G HN 0.267 nan 8.290 nan 0.000 0.503 565 L N -0.724 120.594 121.223 0.157 0.000 2.354 565 L HA 0.563 4.903 4.340 0.000 0.000 0.264 565 L C -2.097 174.901 176.870 0.213 0.000 1.008 565 L CA -2.574 52.389 54.840 0.204 0.000 0.819 565 L CB 2.332 44.577 42.059 0.310 0.000 1.339 565 L HN -0.097 nan 8.230 nan 0.000 0.420 566 P HA 0.065 nan 4.420 nan 0.000 0.275 566 P C -1.268 175.983 177.300 -0.082 0.000 1.228 566 P CA -0.131 62.998 63.100 0.048 0.000 0.786 566 P CB 0.308 32.020 31.700 0.020 0.000 0.927 567 Y N 2.966 123.078 120.300 -0.314 0.000 2.480 567 Y HA 0.172 4.722 4.550 0.000 0.000 0.338 567 Y C 0.408 175.912 175.900 -0.659 0.000 1.220 567 Y CA 0.190 57.825 58.100 -0.774 0.000 1.430 567 Y CB 0.648 38.830 38.460 -0.464 0.000 1.311 567 Y HN 0.228 nan 8.280 nan 0.000 0.575 568 R N 4.741 124.177 120.500 -1.773 0.000 2.439 568 R HA 0.150 4.490 4.340 0.000 0.000 0.310 568 R C -0.873 174.681 176.300 -1.243 0.000 0.955 568 R CA -1.066 54.403 56.100 -1.053 0.000 0.853 568 R CB 1.578 31.558 30.300 -0.533 0.000 1.171 568 R HN 0.734 nan 8.270 nan 0.000 0.449 569 E N 3.011 122.805 120.200 -0.677 0.000 2.415 569 E HA 0.008 4.358 4.350 0.000 0.000 0.262 569 E C -1.627 174.762 176.600 -0.351 0.000 1.038 569 E CA -1.359 54.828 56.400 -0.355 0.000 0.921 569 E CB 0.760 30.377 29.700 -0.139 0.000 0.950 569 E HN 0.235 nan 8.360 nan 0.000 0.438 570 P HA -0.244 nan 4.420 nan 0.000 0.217 570 P C 0.473 177.633 177.300 -0.233 0.000 1.151 570 P CA 2.072 65.050 63.100 -0.204 0.000 0.849 570 P CB 0.142 31.790 31.700 -0.086 0.000 0.787 571 A N -0.393 122.310 122.820 -0.194 0.000 2.125 571 A HA -0.157 4.163 4.320 0.000 0.000 0.219 571 A C 1.674 179.110 177.584 -0.246 0.000 1.156 571 A CA 1.376 53.299 52.037 -0.190 0.000 0.671 571 A CB -0.698 18.214 19.000 -0.146 0.000 0.794 571 A HN 0.108 nan 8.150 nan 0.000 0.459 572 E N -0.436 119.582 120.200 -0.302 0.000 2.451 572 E HA 0.087 4.437 4.350 0.000 0.000 0.194 572 E C 0.357 176.685 176.600 -0.452 0.000 1.027 572 E CA 0.031 56.226 56.400 -0.342 0.000 0.914 572 E CB 0.143 29.667 29.700 -0.292 0.000 1.054 572 E HN 0.600 nan 8.360 nan 0.000 0.461 573 R N 0.698 120.880 120.500 -0.530 0.000 2.702 573 R HA 0.121 4.461 4.340 0.000 0.000 0.314 573 R C 0.329 176.409 176.300 -0.367 0.000 1.152 573 R CA -0.136 55.507 56.100 -0.761 0.000 1.097 573 R CB 0.330 29.938 30.300 -1.153 0.000 1.343 573 R HN -0.086 nan 8.270 nan 0.000 0.575 574 D N 0.769 120.963 120.400 -0.343 0.000 2.218 574 D HA -0.096 4.544 4.640 0.000 0.000 0.204 574 D C 0.359 176.784 176.300 0.209 0.000 0.976 574 D CA 1.277 55.175 54.000 -0.169 0.000 0.853 574 D CB 0.191 40.711 40.800 -0.467 0.000 0.939 574 D HN 0.308 nan 8.370 nan 0.000 0.481 575 W N 0.000 121.387 121.300 0.146 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.489 57.345 0.241 0.000 1.226 575 W CB 0.000 29.525 29.460 0.109 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535