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 1kp5_1_B DATA FIRST_RESID 301 DATA SEQUENCE TGSRHHHHHH SRKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG DATA SEQUENCE KLTLKFICTT GKLPVPWPTL VTTFXXXVQC FSRYPDHMKR HDFFKSAMPE DATA SEQUENCE GYVQERTISF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK DATA SEQUENCE LEYNYNSHNV YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD DATA SEQUENCE GPVLLPDNHY LSTQSALSKD PNEKRDHMVL LEFVTAAGLV PRGTG 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.769 174.700 0.116 0.000 1.109 301 T CA 0.000 62.193 62.100 0.155 0.000 1.349 301 T CB 0.000 69.041 68.868 0.289 0.000 0.612 302 G N 0.275 109.152 108.800 0.129 0.000 2.733 302 G HA2 0.622 4.582 3.960 0.000 0.000 0.223 302 G HA3 0.622 4.582 3.960 0.000 0.000 0.223 302 G C 0.803 175.741 174.900 0.063 0.000 3.546 302 G CA 1.051 46.201 45.100 0.083 0.000 0.654 302 G HN 1.690 nan 8.290 nan 0.000 0.432 303 S N 0.378 116.126 115.700 0.079 0.000 2.343 303 S HA 0.415 4.885 4.470 0.000 0.000 0.219 303 S C 1.850 176.475 174.600 0.041 0.000 1.033 303 S CA 2.448 60.681 58.200 0.053 0.000 1.014 303 S CB -0.320 62.912 63.200 0.054 0.000 0.915 303 S HN 2.014 nan 8.310 nan 0.000 0.435 304 R N 0.558 121.086 120.500 0.047 0.000 2.583 304 R HA 0.394 4.734 4.340 0.000 0.000 0.274 304 R C 1.168 177.481 176.300 0.023 0.000 0.998 304 R CA 1.249 57.370 56.100 0.035 0.000 1.081 304 R CB -2.088 28.236 30.300 0.041 0.000 0.940 304 R HN 1.055 nan 8.270 nan 0.000 0.413 305 H N -0.316 118.764 119.070 0.016 0.000 2.456 305 H HA -0.100 4.456 4.556 0.000 0.000 0.296 305 H C 2.474 177.805 175.328 0.005 0.000 1.079 305 H CA 3.142 59.195 56.048 0.009 0.000 1.322 305 H CB -1.064 28.703 29.762 0.008 0.000 1.388 305 H HN 1.234 nan 8.280 nan 0.000 0.538 306 H N -1.395 117.680 119.070 0.009 0.000 2.543 306 H HA -0.004 4.552 4.556 0.000 0.000 0.286 306 H C 2.304 177.630 175.328 -0.003 0.000 1.037 306 H CA 2.048 58.100 56.048 0.006 0.000 1.250 306 H CB -1.768 28.001 29.762 0.012 0.000 1.373 306 H HN 1.192 nan 8.280 nan 0.000 0.580 307 H N -2.134 116.932 119.070 -0.007 0.000 2.561 307 H HA 0.294 4.851 4.556 0.000 0.000 0.278 307 H C 1.871 177.174 175.328 -0.043 0.000 1.014 307 H CA 2.001 58.029 56.048 -0.033 0.000 1.211 307 H CB -1.887 27.855 29.762 -0.034 0.000 1.365 307 H HN 1.650 nan 8.280 nan 0.000 0.594 308 H N -2.932 116.123 119.070 -0.025 0.000 1.452 308 H HA 0.029 4.585 4.556 0.000 0.000 0.090 308 H C 0.984 176.294 175.328 -0.030 0.000 0.789 308 H CA 3.094 59.127 56.048 -0.025 0.000 1.901 308 H CB -1.721 28.023 29.762 -0.029 0.000 2.257 308 H HN 2.425 nan 8.280 nan 0.000 0.961 309 H N -2.531 116.519 119.070 -0.034 0.000 3.022 309 H HA 0.807 5.364 4.556 0.000 0.000 0.307 309 H C -0.202 175.104 175.328 -0.037 0.000 1.490 309 H CA 1.416 57.444 56.048 -0.033 0.000 1.584 309 H CB -0.653 29.096 29.762 -0.022 0.000 2.045 309 H HN 2.943 nan 8.280 nan 0.000 0.672 310 H N -1.768 117.272 119.070 -0.051 0.000 2.837 310 H HA 0.763 5.319 4.556 0.000 0.000 0.256 310 H C 0.095 175.382 175.328 -0.069 0.000 1.467 310 H CA 0.094 56.111 56.048 -0.051 0.000 1.131 310 H CB 0.105 nan 29.762 nan 0.000 1.788 310 H HN 0.930 nan 8.280 nan 0.000 0.568 311 S N -0.107 115.555 115.700 -0.064 0.000 2.631 311 S HA 0.263 4.733 4.470 0.000 0.000 0.248 311 S C 0.744 175.304 174.600 -0.066 0.000 0.949 311 S CA 0.558 58.710 58.200 -0.080 0.000 1.470 311 S CB 0.027 63.181 63.200 -0.077 0.000 1.248 311 S HN 1.429 nan 8.310 nan 0.000 0.662 312 R N 1.777 122.246 120.500 -0.052 0.000 3.438 312 R HA -0.262 4.079 4.340 0.000 0.000 0.624 312 R C 0.301 176.581 176.300 -0.035 0.000 0.241 312 R CA 1.276 57.351 56.100 -0.043 0.000 1.919 312 R CB -0.743 29.529 30.300 -0.046 0.000 0.864 312 R HN 0.202 nan 8.270 nan 0.000 0.623 313 K N 0.427 120.808 120.400 -0.032 0.000 2.459 313 K HA 0.005 4.325 4.320 0.000 0.000 0.193 313 K C 1.998 178.589 176.600 -0.015 0.000 1.030 313 K CA 1.059 57.328 56.287 -0.030 0.000 1.026 313 K CB -0.319 32.154 32.500 -0.045 0.000 0.809 313 K HN 0.572 nan 8.250 nan 0.000 0.504 314 G N 2.222 111.017 108.800 -0.007 0.000 2.553 314 G HA2 -0.358 3.603 3.960 0.000 0.000 0.218 314 G HA3 -0.358 3.603 3.960 0.000 0.000 0.218 314 G C 1.211 176.198 174.900 0.145 0.000 1.195 314 G CA 1.382 46.509 45.100 0.045 0.000 0.779 314 G HN 0.665 nan 8.290 nan 0.000 0.577 315 E N 0.378 120.619 120.200 0.067 0.000 2.204 315 E HA -0.102 4.248 4.350 0.000 0.000 0.194 315 E C 2.106 178.809 176.600 0.172 0.000 0.989 315 E CA 1.139 57.600 56.400 0.101 0.000 0.824 315 E CB -0.392 29.297 29.700 -0.019 0.000 0.756 315 E HN 0.642 nan 8.360 nan 0.000 0.477 316 E N 1.207 121.456 120.200 0.081 0.000 2.267 316 E HA -0.157 4.194 4.350 0.000 0.000 0.197 316 E C 1.872 178.488 176.600 0.026 0.000 0.998 316 E CA 0.664 57.088 56.400 0.040 0.000 0.830 316 E CB -0.066 29.629 29.700 -0.007 0.000 0.751 316 E HN 0.402 nan 8.360 nan 0.000 0.491 317 L N -0.342 120.900 121.223 0.031 0.000 2.478 317 L HA -0.005 4.335 4.340 0.000 0.000 0.223 317 L C 0.738 177.468 176.870 -0.234 0.000 1.140 317 L CA 0.200 54.921 54.840 -0.198 0.000 0.842 317 L CB 0.103 41.880 42.059 -0.469 0.000 0.953 317 L HN 0.140 nan 8.230 nan 0.000 0.452 318 F N -1.550 118.424 119.950 0.040 0.000 2.698 318 F HA 0.085 4.612 4.527 0.000 0.000 0.304 318 F C 2.187 178.040 175.800 0.087 0.000 1.108 318 F CA 0.008 58.062 58.000 0.090 0.000 1.263 318 F CB -0.615 38.401 39.000 0.025 0.000 1.013 318 F HN -0.023 nan 8.300 nan 0.000 0.532 319 T N -2.420 112.243 114.554 0.181 0.000 2.849 319 T HA 0.082 4.432 4.350 0.000 0.000 0.270 319 T C 1.339 176.113 174.700 0.125 0.000 1.066 319 T CA 1.159 63.332 62.100 0.122 0.000 1.130 319 T CB -0.352 68.557 68.868 0.069 0.000 0.864 319 T HN 0.268 nan 8.240 nan 0.000 0.481 320 G N 0.280 109.160 108.800 0.132 0.000 3.217 320 G HA2 0.561 4.521 3.960 0.000 0.000 0.213 320 G HA3 0.561 4.521 3.960 0.000 0.000 0.213 320 G C -1.078 173.928 174.900 0.176 0.000 1.294 320 G CA -0.724 44.459 45.100 0.137 0.000 0.987 320 G HN 0.220 nan 8.290 nan 0.000 0.584 321 V N 0.271 120.270 119.914 0.142 0.000 2.530 321 V HA 0.403 4.523 4.120 0.000 0.000 0.282 321 V C -0.122 176.047 176.094 0.126 0.000 1.048 321 V CA -0.236 62.145 62.300 0.135 0.000 0.997 321 V CB 1.041 32.913 31.823 0.082 0.000 0.987 321 V HN 0.359 nan 8.190 nan 0.000 0.477 322 V N 7.655 127.671 119.914 0.169 0.000 2.540 322 V HA 0.421 4.542 4.120 0.000 0.000 0.302 322 V C -2.202 173.937 176.094 0.075 0.000 1.035 322 V CA -1.826 60.576 62.300 0.171 0.000 0.873 322 V CB 2.294 34.302 31.823 0.310 0.000 0.992 322 V HN 0.751 nan 8.190 nan 0.000 0.428 323 P HA 0.356 nan 4.420 nan 0.000 0.276 323 P C -0.905 176.368 177.300 -0.045 0.000 1.230 323 P CA 0.057 63.141 63.100 -0.027 0.000 0.776 323 P CB 1.225 32.917 31.700 -0.014 0.000 0.888 324 I N 2.997 123.502 120.570 -0.108 0.000 2.530 324 I HA 0.424 4.594 4.170 0.000 0.000 0.297 324 I C -0.086 175.967 176.117 -0.106 0.000 1.011 324 I CA -1.109 60.126 61.300 -0.108 0.000 1.107 324 I CB 2.013 39.897 38.000 -0.193 0.000 1.285 324 I HN 0.205 nan 8.210 nan 0.000 0.436 325 L N 7.105 128.286 121.223 -0.071 0.000 2.386 325 L HA 0.734 5.074 4.340 0.000 0.000 0.271 325 L C -1.353 175.503 176.870 -0.023 0.000 0.993 325 L CA -0.438 54.365 54.840 -0.063 0.000 0.819 325 L CB 1.981 44.013 42.059 -0.045 0.000 1.294 325 L HN 0.330 nan 8.230 nan 0.000 0.414 326 V N 4.042 123.946 119.914 -0.017 0.000 2.577 326 V HA 0.644 4.764 4.120 0.000 0.000 0.303 326 V C -0.943 175.188 176.094 0.062 0.000 1.042 326 V CA -0.559 61.780 62.300 0.064 0.000 0.872 326 V CB 1.792 33.714 31.823 0.165 0.000 0.998 326 V HN 0.713 nan 8.190 nan 0.000 0.423 327 E N 4.704 124.956 120.200 0.086 0.000 2.218 327 E HA 0.494 4.845 4.350 0.000 0.000 0.263 327 E C -1.528 175.139 176.600 0.111 0.000 0.879 327 E CA -0.593 55.854 56.400 0.078 0.000 0.762 327 E CB 2.789 32.516 29.700 0.046 0.000 1.166 327 E HN 0.394 nan 8.360 nan 0.000 0.415 328 L N 2.979 124.281 121.223 0.133 0.000 2.362 328 L HA 0.556 4.896 4.340 0.000 0.000 0.275 328 L C -1.205 175.666 176.870 0.002 0.000 0.998 328 L CA -0.451 54.469 54.840 0.134 0.000 0.820 328 L CB 1.788 44.056 42.059 0.347 0.000 1.270 328 L HN 0.395 nan 8.230 nan 0.000 0.415 329 D N 3.089 123.437 120.400 -0.088 0.000 2.481 329 D HA 0.713 5.354 4.640 0.000 0.000 0.246 329 D C -0.416 175.677 176.300 -0.344 0.000 1.109 329 D CA 0.016 53.897 54.000 -0.198 0.000 0.845 329 D CB 1.911 42.643 40.800 -0.113 0.000 1.160 329 D HN 0.803 nan 8.370 nan 0.000 0.534 330 G N 1.806 110.178 108.800 -0.714 0.000 2.642 330 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 330 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 330 G C -1.613 172.876 174.900 -0.684 0.000 1.341 330 G CA -0.666 43.964 45.100 -0.783 0.000 0.916 330 G HN 0.370 nan 8.290 nan 0.000 0.474 331 D N 0.102 120.341 120.400 -0.269 0.000 2.686 331 D HA 0.446 5.086 4.640 0.000 0.000 0.249 331 D C -1.192 175.158 176.300 0.084 0.000 1.260 331 D CA -0.240 53.737 54.000 -0.038 0.000 0.910 331 D CB 1.985 42.766 40.800 -0.033 0.000 1.323 331 D HN 0.182 nan 8.370 nan 0.000 0.561 332 V N 5.132 125.164 119.914 0.196 0.000 2.444 332 V HA 0.389 4.509 4.120 0.000 0.000 0.294 332 V C 0.899 177.111 176.094 0.198 0.000 1.022 332 V CA -0.844 61.539 62.300 0.138 0.000 0.850 332 V CB 1.262 33.074 31.823 -0.018 0.000 0.992 332 V HN 0.793 nan 8.190 nan 0.000 0.426 333 N N 3.893 122.717 118.700 0.206 0.000 2.710 333 N HA -0.277 4.463 4.740 0.000 0.000 0.249 333 N C 1.219 176.785 175.510 0.093 0.000 1.059 333 N CA 0.717 53.891 53.050 0.206 0.000 0.720 333 N CB -0.530 38.122 38.487 0.275 0.000 0.983 333 N HN 1.371 nan 8.380 nan 0.000 0.544 334 G N -0.848 107.976 108.800 0.041 0.000 2.253 334 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 334 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 334 G C -0.131 174.691 174.900 -0.129 0.000 0.998 334 G CA 0.532 45.586 45.100 -0.076 0.000 0.621 334 G HN 0.683 nan 8.290 nan 0.000 0.524 335 H N 2.027 121.133 119.070 0.060 0.000 3.015 335 H HA 0.516 5.072 4.556 0.000 0.000 0.268 335 H C 0.711 176.148 175.328 0.183 0.000 1.113 335 H CA 0.285 56.383 56.048 0.083 0.000 1.479 335 H CB 0.548 30.332 29.762 0.037 0.000 1.493 335 H HN 0.313 nan 8.280 nan 0.000 0.486 336 K N 3.639 124.162 120.400 0.205 0.000 2.118 336 K HA 0.473 4.793 4.320 0.000 0.000 0.264 336 K C -0.642 176.128 176.600 0.283 0.000 1.000 336 K CA -0.553 55.822 56.287 0.147 0.000 0.929 336 K CB 1.180 33.697 32.500 0.029 0.000 1.021 336 K HN 0.536 nan 8.250 nan 0.000 0.463 337 F N -2.649 117.298 119.950 -0.005 0.000 2.807 337 F HA 0.473 5.000 4.527 0.000 0.000 0.316 337 F C -1.136 174.668 175.800 0.007 0.000 1.162 337 F CA -1.101 56.897 58.000 -0.003 0.000 0.910 337 F CB 1.319 40.301 39.000 -0.031 0.000 1.314 337 F HN 0.390 nan 8.300 nan 0.000 0.454 338 S N 0.722 116.515 115.700 0.156 0.000 2.569 338 S HA 0.907 5.377 4.470 0.000 0.000 0.280 338 S C -2.043 172.699 174.600 0.236 0.000 1.111 338 S CA -0.478 57.769 58.200 0.078 0.000 0.887 338 S CB 1.952 65.180 63.200 0.048 0.000 1.095 338 S HN 0.891 nan 8.310 nan 0.000 0.476 339 V N 2.523 122.568 119.914 0.219 0.000 2.760 339 V HA 0.666 4.786 4.120 0.000 0.000 0.309 339 V C -0.516 175.676 176.094 0.165 0.000 1.077 339 V CA -0.632 61.832 62.300 0.273 0.000 0.910 339 V CB 2.183 34.250 31.823 0.408 0.000 1.008 339 V HN 0.863 nan 8.190 nan 0.000 0.424 340 S N 1.689 117.473 115.700 0.140 0.000 2.500 340 S HA 0.887 5.357 4.470 0.000 0.000 0.301 340 S C 0.021 174.620 174.600 -0.002 0.000 1.092 340 S CA -0.379 57.856 58.200 0.057 0.000 1.030 340 S CB 1.896 65.116 63.200 0.034 0.000 1.031 340 S HN 1.178 nan 8.310 nan 0.000 0.483 341 G N 1.544 110.285 108.800 -0.099 0.000 2.612 341 G HA2 0.748 4.709 3.960 0.000 0.000 0.298 341 G HA3 0.748 4.709 3.960 0.000 0.000 0.298 341 G C -1.625 173.061 174.900 -0.357 0.000 1.336 341 G CA -0.810 44.044 45.100 -0.410 0.000 0.953 341 G HN 0.679 nan 8.290 nan 0.000 0.482 342 E N -0.315 119.625 120.200 -0.434 0.000 2.433 342 E HA 0.819 5.169 4.350 0.000 0.000 0.278 342 E C -0.093 176.314 176.600 -0.322 0.000 0.976 342 E CA -0.809 55.415 56.400 -0.293 0.000 0.793 342 E CB 2.168 31.754 29.700 -0.190 0.000 1.311 342 E HN 1.383 nan 8.360 nan 0.000 0.460 343 G N 0.705 109.357 108.800 -0.245 0.000 2.452 343 G HA2 0.369 4.329 3.960 0.000 0.000 0.224 343 G HA3 0.369 4.329 3.960 0.000 0.000 0.224 343 G C -1.734 173.042 174.900 -0.207 0.000 1.208 343 G CA -0.185 44.776 45.100 -0.232 0.000 0.946 343 G HN 0.844 nan 8.290 nan 0.000 0.481 344 E N -1.286 118.774 120.200 -0.234 0.000 2.392 344 E HA 0.603 4.953 4.350 0.000 0.000 0.279 344 E C -0.493 175.894 176.600 -0.354 0.000 0.964 344 E CA -0.906 55.351 56.400 -0.238 0.000 0.777 344 E CB 1.930 31.553 29.700 -0.128 0.000 1.249 344 E HN 1.179 nan 8.360 nan 0.000 0.449 345 G N 0.440 108.951 108.800 -0.480 0.000 2.482 345 G HA2 0.469 4.430 3.960 0.000 0.000 0.317 345 G HA3 0.469 4.430 3.960 0.000 0.000 0.317 345 G C -1.437 173.485 174.900 0.038 0.000 1.241 345 G CA -0.489 44.259 45.100 -0.587 0.000 0.967 345 G HN 0.454 nan 8.290 nan 0.000 0.482 346 D N 1.315 121.825 120.400 0.183 0.000 2.412 346 D HA 0.457 5.098 4.640 0.000 0.000 0.276 346 D C 1.319 177.846 176.300 0.378 0.000 1.196 346 D CA -0.026 54.164 54.000 0.316 0.000 0.905 346 D CB 1.101 42.078 40.800 0.295 0.000 1.081 346 D HN 0.361 nan 8.370 nan 0.000 0.502 347 A N 1.911 125.009 122.820 0.464 0.000 1.903 347 A HA -0.239 4.081 4.320 0.000 0.000 0.219 347 A C 2.074 179.764 177.584 0.175 0.000 1.191 347 A CA 2.217 54.456 52.037 0.337 0.000 0.638 347 A CB -0.726 18.448 19.000 0.290 0.000 0.823 347 A HN 0.522 nan 8.150 nan 0.000 0.451 348 T N -1.433 113.174 114.554 0.088 0.000 2.721 348 T HA -0.212 4.138 4.350 0.000 0.000 0.268 348 T C 1.258 175.785 174.700 -0.289 0.000 1.038 348 T CA 2.082 64.086 62.100 -0.159 0.000 1.145 348 T CB -0.430 68.233 68.868 -0.342 0.000 0.858 348 T HN 0.655 nan 8.240 nan 0.000 0.459 349 Y N -0.061 120.331 120.300 0.153 0.000 2.467 349 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 349 Y C 1.795 177.828 175.900 0.221 0.000 1.155 349 Y CA -0.494 57.703 58.100 0.162 0.000 1.249 349 Y CB -0.072 38.494 38.460 0.177 0.000 1.146 349 Y HN 0.260 nan 8.280 nan 0.000 0.524 350 G N 1.337 110.315 108.800 0.296 0.000 2.258 350 G HA2 -0.370 3.591 3.960 0.000 0.000 0.274 350 G HA3 -0.370 3.591 3.960 0.000 0.000 0.274 350 G C 0.263 175.332 174.900 0.283 0.000 1.021 350 G CA 0.492 45.754 45.100 0.269 0.000 0.798 350 G HN 0.378 nan 8.290 nan 0.000 0.507 351 K N -0.493 120.063 120.400 0.259 0.000 2.172 351 K HA 0.679 4.999 4.320 0.000 0.000 0.276 351 K C -0.691 175.819 176.600 -0.150 0.000 1.013 351 K CA -0.938 55.328 56.287 -0.036 0.000 0.913 351 K CB 0.560 33.110 32.500 0.084 0.000 1.055 351 K HN 0.059 nan 8.250 nan 0.000 0.461 352 L N 3.014 124.045 121.223 -0.320 0.000 2.410 352 L HA 0.434 4.774 4.340 0.000 0.000 0.270 352 L C -1.253 175.442 176.870 -0.291 0.000 0.983 352 L CA -0.051 54.618 54.840 -0.286 0.000 0.822 352 L CB 2.297 44.234 42.059 -0.204 0.000 1.285 352 L HN 0.657 nan 8.230 nan 0.000 0.409 353 T N 5.650 120.048 114.554 -0.259 0.000 2.890 353 T HA 0.739 5.090 4.350 0.000 0.000 0.295 353 T C -0.713 173.848 174.700 -0.232 0.000 0.993 353 T CA -0.363 61.607 62.100 -0.217 0.000 0.979 353 T CB 0.832 69.588 68.868 -0.185 0.000 0.967 353 T HN 0.332 nan 8.240 nan 0.000 0.441 354 L N 2.387 123.473 121.223 -0.228 0.000 2.409 354 L HA 0.659 4.999 4.340 0.000 0.000 0.262 354 L C -0.508 176.077 176.870 -0.475 0.000 0.992 354 L CA -1.015 53.585 54.840 -0.399 0.000 0.817 354 L CB 2.824 44.614 42.059 -0.448 0.000 1.350 354 L HN 0.392 nan 8.230 nan 0.000 0.411 355 K N 1.882 121.894 120.400 -0.648 0.000 2.426 355 K HA 0.659 4.979 4.320 0.000 0.000 0.254 355 K C -1.799 174.362 176.600 -0.733 0.000 0.936 355 K CA -0.411 55.587 56.287 -0.481 0.000 0.801 355 K CB 1.343 33.694 32.500 -0.248 0.000 1.139 355 K HN 0.304 nan 8.250 nan 0.000 0.424 356 F N 4.308 124.133 119.950 -0.209 0.000 2.480 356 F HA 0.548 5.075 4.527 0.000 0.000 0.329 356 F C 0.025 175.743 175.800 -0.136 0.000 1.091 356 F CA -0.826 57.036 58.000 -0.230 0.000 0.972 356 F CB 1.476 40.279 39.000 -0.329 0.000 1.150 356 F HN 0.213 nan 8.300 nan 0.000 0.467 357 I N 2.133 122.831 120.570 0.213 0.000 2.533 357 I HA 0.225 4.395 4.170 0.000 0.000 0.290 357 I C -1.057 175.315 176.117 0.425 0.000 1.056 357 I CA -0.740 60.725 61.300 0.276 0.000 1.057 357 I CB 1.984 40.059 38.000 0.126 0.000 1.240 357 I HN 0.587 nan 8.210 nan 0.000 0.423 358 C N 5.370 124.996 119.300 0.543 0.000 2.416 358 C HA 0.198 4.659 4.460 0.000 0.000 0.355 358 C C 1.786 176.922 174.990 0.243 0.000 1.211 358 C CA -0.208 59.045 59.018 0.392 0.000 1.699 358 C CB -0.858 27.064 27.740 0.304 0.000 2.310 358 C HN 0.946 nan 8.230 nan 0.000 0.539 359 T N 0.745 115.416 114.554 0.195 0.000 3.148 359 T HA -0.030 4.320 4.350 0.000 0.000 0.253 359 T C 1.055 175.820 174.700 0.109 0.000 1.134 359 T CA 1.090 63.268 62.100 0.129 0.000 1.051 359 T CB -0.436 68.493 68.868 0.101 0.000 0.959 359 T HN 0.845 nan 8.240 nan 0.000 0.525 360 T N -2.666 111.965 114.554 0.129 0.000 3.084 360 T HA 0.653 5.003 4.350 0.000 0.000 0.270 360 T C 1.068 175.823 174.700 0.091 0.000 1.008 360 T CA 0.002 62.166 62.100 0.107 0.000 0.900 360 T CB 0.492 69.436 68.868 0.128 0.000 1.084 360 T HN 0.795 nan 8.240 nan 0.000 0.538 361 G N 1.412 110.265 108.800 0.089 0.000 2.250 361 G HA2 0.070 4.030 3.960 0.000 0.000 0.189 361 G HA3 0.070 4.030 3.960 0.000 0.000 0.189 361 G C -1.600 173.332 174.900 0.053 0.000 1.298 361 G CA -0.842 44.296 45.100 0.062 0.000 1.246 361 G HN 0.377 nan 8.290 nan 0.000 0.513 362 K N 0.729 121.133 120.400 0.006 0.000 2.234 362 K HA 0.522 4.843 4.320 0.000 0.000 0.282 362 K C -0.118 176.406 176.600 -0.127 0.000 1.039 362 K CA -0.667 55.596 56.287 -0.040 0.000 0.928 362 K CB 1.223 33.675 32.500 -0.080 0.000 1.039 362 K HN 0.558 nan 8.250 nan 0.000 0.470 363 L N 7.986 129.078 121.223 -0.217 0.000 2.513 363 L HA 0.083 4.423 4.340 0.000 0.000 0.272 363 L C -1.451 175.167 176.870 -0.421 0.000 1.187 363 L CA -0.692 53.848 54.840 -0.501 0.000 0.895 363 L CB 0.668 42.208 42.059 -0.865 0.000 1.147 363 L HN 0.549 nan 8.230 nan 0.000 0.483 364 P HA -0.054 nan 4.420 nan 0.000 0.233 364 P C -0.077 176.943 177.300 -0.467 0.000 1.167 364 P CA 0.747 63.596 63.100 -0.420 0.000 0.770 364 P CB 0.035 31.464 31.700 -0.451 0.000 0.837 365 V N -5.314 114.203 119.914 -0.662 0.000 3.113 365 V HA 0.706 4.827 4.120 0.000 0.000 0.316 365 V C -3.124 172.574 176.094 -0.661 0.000 1.125 365 V CA -3.380 58.496 62.300 -0.707 0.000 1.026 365 V CB 1.224 32.715 31.823 -0.553 0.000 1.080 365 V HN -0.328 nan 8.190 nan 0.000 0.444 366 P HA 0.244 nan 4.420 nan 0.000 0.276 366 P C -0.195 177.030 177.300 -0.125 0.000 1.230 366 P CA 0.103 63.039 63.100 -0.273 0.000 0.776 366 P CB 0.486 32.055 31.700 -0.217 0.000 0.888 367 W N 4.264 125.614 121.300 0.084 0.000 2.305 367 W HA -0.163 4.498 4.660 0.000 0.000 0.308 367 W C -0.666 175.904 176.519 0.084 0.000 1.226 367 W CA 1.571 58.996 57.345 0.133 0.000 1.253 367 W CB -2.476 27.163 29.460 0.299 0.000 1.146 367 W HN 0.554 nan 8.180 nan 0.000 0.507 368 P HA -0.225 nan 4.420 nan 0.000 0.217 368 P C 1.613 179.090 177.300 0.295 0.000 1.148 368 P CA 3.009 66.293 63.100 0.308 0.000 0.828 368 P CB -0.556 31.290 31.700 0.243 0.000 0.783 369 T N -3.757 110.832 114.554 0.058 0.000 3.007 369 T HA -0.038 4.312 4.350 0.000 0.000 0.270 369 T C 1.428 176.303 174.700 0.292 0.000 1.107 369 T CA 0.881 63.100 62.100 0.198 0.000 1.118 369 T CB -0.942 68.018 68.868 0.153 0.000 0.889 369 T HN 0.087 nan 8.240 nan 0.000 0.506 370 L N 0.247 121.482 121.223 0.021 0.000 2.640 370 L HA 0.276 4.616 4.340 0.000 0.000 0.230 370 L C 2.381 178.940 176.870 -0.518 0.000 1.123 370 L CA -0.186 54.424 54.840 -0.382 0.000 0.900 370 L CB -0.037 41.519 42.059 -0.839 0.000 1.146 370 L HN 0.087 nan 8.230 nan 0.000 0.484 371 V N 0.691 120.531 119.914 -0.123 0.000 2.252 371 V HA -0.347 3.773 4.120 0.000 0.000 0.249 371 V C 2.796 178.857 176.094 -0.054 0.000 1.056 371 V CA 2.837 65.063 62.300 -0.124 0.000 1.022 371 V CB -0.945 30.682 31.823 -0.327 0.000 0.641 371 V HN 0.697 nan 8.190 nan 0.000 0.445 372 T N -3.358 111.247 114.554 0.085 0.000 2.915 372 T HA -0.178 4.172 4.350 0.000 0.000 0.269 372 T C 1.698 176.494 174.700 0.160 0.000 1.071 372 T CA 1.864 64.069 62.100 0.175 0.000 1.132 372 T CB -0.566 68.517 68.868 0.360 0.000 0.878 372 T HN 0.476 nan 8.240 nan 0.000 0.479 373 T N 1.094 115.675 114.554 0.045 0.000 2.896 373 T HA 0.242 4.592 4.350 0.000 0.000 0.263 373 T C 0.653 175.417 174.700 0.107 0.000 1.050 373 T CA 0.367 62.481 62.100 0.023 0.000 1.140 373 T CB -0.402 68.387 68.868 -0.131 0.000 0.877 373 T HN 0.444 nan 8.240 nan 0.000 0.457 379 Q N 0.464 120.224 119.800 -0.067 0.000 2.515 379 Q HA -0.111 4.229 4.340 0.000 0.000 0.215 379 Q C 2.057 177.788 176.000 -0.448 0.000 0.983 379 Q CA 1.817 57.379 55.803 -0.401 0.000 0.905 379 Q CB -0.188 27.989 28.738 -0.935 0.000 0.961 379 Q HN 1.132 nan 8.270 nan 0.000 0.503 380 C N -1.788 117.382 119.300 -0.216 0.000 2.485 380 C HA 0.047 4.507 4.460 0.000 0.000 0.283 380 C C 1.431 176.101 174.990 -0.533 0.000 1.478 380 C CA -0.389 58.458 59.018 -0.285 0.000 1.741 380 C CB -1.311 26.307 27.740 -0.204 0.000 1.675 380 C HN 0.249 nan 8.230 nan 0.000 0.573 381 F N 2.473 122.393 119.950 -0.050 0.000 2.695 381 F HA 0.207 4.734 4.527 0.000 0.000 0.303 381 F C 1.643 177.468 175.800 0.042 0.000 1.091 381 F CA 0.089 58.115 58.000 0.043 0.000 1.300 381 F CB -0.208 38.853 39.000 0.102 0.000 1.071 381 F HN 0.217 nan 8.300 nan 0.000 0.578 382 S N 0.644 116.430 115.700 0.143 0.000 2.576 382 S HA 0.183 4.653 4.470 0.000 0.000 0.276 382 S C 0.243 174.938 174.600 0.159 0.000 1.339 382 S CA -0.893 57.383 58.200 0.127 0.000 1.039 382 S CB 0.974 64.213 63.200 0.065 0.000 0.902 382 S HN 0.365 nan 8.310 nan 0.000 0.516 383 R N 1.557 122.101 120.500 0.073 0.000 2.316 383 R HA 0.158 4.498 4.340 0.000 0.000 0.314 383 R C -1.594 174.661 176.300 -0.076 0.000 1.069 383 R CA -0.181 55.946 56.100 0.044 0.000 0.959 383 R CB -0.010 30.304 30.300 0.024 0.000 0.987 383 R HN 0.767 nan 8.270 nan 0.000 0.446 384 Y N 6.661 126.923 120.300 -0.063 0.000 2.478 384 Y HA 0.315 4.865 4.550 0.000 0.000 0.329 384 Y C -1.865 173.961 175.900 -0.123 0.000 0.967 384 Y CA -2.372 55.664 58.100 -0.106 0.000 1.255 384 Y CB 1.520 39.920 38.460 -0.100 0.000 1.103 384 Y HN 0.636 nan 8.280 nan 0.000 0.497 385 P HA -0.086 nan 4.420 nan 0.000 0.269 385 P C 0.625 177.890 177.300 -0.058 0.000 1.211 385 P CA 0.350 63.408 63.100 -0.069 0.000 0.781 385 P CB 0.916 32.572 31.700 -0.073 0.000 0.877 386 D N 0.527 120.942 120.400 0.024 0.000 2.149 386 D HA -0.261 4.379 4.640 0.000 0.000 0.194 386 D C 1.442 177.771 176.300 0.047 0.000 1.001 386 D CA 1.419 55.443 54.000 0.039 0.000 0.849 386 D CB -0.275 40.562 40.800 0.062 0.000 0.939 386 D HN 0.562 nan 8.370 nan 0.000 0.449 387 H N -0.750 118.334 119.070 0.024 0.000 2.563 387 H HA 0.049 4.606 4.556 0.000 0.000 0.272 387 H C 0.981 176.358 175.328 0.082 0.000 1.005 387 H CA 0.509 56.580 56.048 0.038 0.000 1.171 387 H CB -0.306 29.470 29.762 0.022 0.000 1.351 387 H HN 0.337 nan 8.280 nan 0.000 0.602 388 M N 0.030 119.475 119.600 -0.259 0.000 2.300 388 M HA 0.126 4.606 4.480 0.000 0.000 0.313 388 M C 1.186 177.524 176.300 0.064 0.000 0.988 388 M CA -0.275 54.979 55.300 -0.078 0.000 1.012 388 M CB 0.733 33.185 32.600 -0.246 0.000 1.586 388 M HN -0.095 nan 8.290 nan 0.000 0.562 389 K N 1.315 121.709 120.400 -0.009 0.000 2.160 389 K HA -0.110 4.211 4.320 0.000 0.000 0.206 389 K C 1.467 177.975 176.600 -0.153 0.000 1.047 389 K CA 1.391 57.640 56.287 -0.063 0.000 0.930 389 K CB -0.359 32.109 32.500 -0.053 0.000 0.720 389 K HN 0.439 nan 8.250 nan 0.000 0.450 390 R N 0.150 120.527 120.500 -0.204 0.000 2.323 390 R HA -0.002 4.338 4.340 0.000 0.000 0.198 390 R C 0.901 176.872 176.300 -0.549 0.000 0.988 390 R CA 0.353 56.238 56.100 -0.358 0.000 1.041 390 R CB 0.029 30.094 30.300 -0.392 0.000 0.926 390 R HN 0.329 nan 8.270 nan 0.000 0.476 391 H N -1.179 117.817 119.070 -0.124 0.000 2.674 391 H HA 0.092 4.648 4.556 0.000 0.000 0.274 391 H C -0.341 174.848 175.328 -0.231 0.000 1.121 391 H CA -0.216 55.758 56.048 -0.124 0.000 1.132 391 H CB 0.614 30.288 29.762 -0.148 0.000 1.606 391 H HN 0.016 nan 8.280 nan 0.000 0.558 392 D N 1.071 121.225 120.400 -0.411 0.000 2.494 392 D HA -0.041 4.599 4.640 0.000 0.000 0.217 392 D C 1.021 177.068 176.300 -0.422 0.000 1.153 392 D CA -0.480 53.036 54.000 -0.808 0.000 0.954 392 D CB -0.320 39.861 40.800 -1.032 0.000 1.034 392 D HN 0.084 nan 8.370 nan 0.000 0.518 393 F N 3.484 123.144 119.950 -0.482 0.000 2.102 393 F HA -0.183 4.344 4.527 0.000 0.000 0.298 393 F C 1.298 176.851 175.800 -0.411 0.000 1.105 393 F CA 1.409 59.129 58.000 -0.466 0.000 1.239 393 F CB -0.255 38.373 39.000 -0.621 0.000 0.991 393 F HN 0.198 nan 8.300 nan 0.000 0.474 394 F N 1.245 121.049 119.950 -0.242 0.000 2.063 394 F HA -0.251 4.276 4.527 0.000 0.000 0.298 394 F C 2.405 178.052 175.800 -0.255 0.000 1.109 394 F CA 2.110 59.953 58.000 -0.261 0.000 1.212 394 F CB -1.237 37.705 39.000 -0.096 0.000 0.973 394 F HN -0.077 nan 8.300 nan 0.000 0.480 395 K N 0.012 120.289 120.400 -0.205 0.000 2.228 395 K HA -0.066 4.255 4.320 0.000 0.000 0.202 395 K C 2.226 178.741 176.600 -0.141 0.000 1.051 395 K CA 1.228 57.357 56.287 -0.265 0.000 0.960 395 K CB -0.338 31.899 32.500 -0.438 0.000 0.743 395 K HN 0.342 nan 8.250 nan 0.000 0.458 396 S N 0.827 116.373 115.700 -0.257 0.000 2.423 396 S HA -0.047 4.423 4.470 0.000 0.000 0.231 396 S C 2.122 176.592 174.600 -0.216 0.000 1.014 396 S CA 0.809 58.874 58.200 -0.225 0.000 0.965 396 S CB -0.040 63.006 63.200 -0.256 0.000 0.785 396 S HN 0.252 nan 8.310 nan 0.000 0.495 397 A N 0.554 123.187 122.820 -0.313 0.000 2.119 397 A HA 0.430 4.751 4.320 0.000 0.000 0.216 397 A C 0.957 178.545 177.584 0.006 0.000 1.152 397 A CA 0.211 52.132 52.037 -0.192 0.000 0.708 397 A CB -0.472 18.376 19.000 -0.254 0.000 0.805 397 A HN 0.508 nan 8.150 nan 0.000 0.460 398 M N 0.270 119.917 119.600 0.078 0.000 2.240 398 M HA 0.221 4.701 4.480 0.000 0.000 0.333 398 M C -1.375 174.978 176.300 0.089 0.000 1.110 398 M CA -2.357 53.059 55.300 0.193 0.000 1.173 398 M CB 0.702 33.563 32.600 0.435 0.000 1.458 398 M HN -0.023 nan 8.290 nan 0.000 0.458 399 P HA -0.006 nan 4.420 nan 0.000 0.240 399 P C 0.188 177.577 177.300 0.148 0.000 1.190 399 P CA 0.809 63.996 63.100 0.146 0.000 0.781 399 P CB 0.292 31.960 31.700 -0.054 0.000 0.931 400 E N 0.638 120.885 120.200 0.079 0.000 2.118 400 E HA 0.093 4.444 4.350 0.000 0.000 0.195 400 E C 1.422 178.059 176.600 0.063 0.000 0.992 400 E CA 1.346 57.784 56.400 0.063 0.000 0.804 400 E CB -0.892 28.835 29.700 0.045 0.000 0.741 400 E HN 0.361 nan 8.360 nan 0.000 0.458 401 G N -0.599 108.242 108.800 0.069 0.000 2.698 401 G HA2 -0.109 3.852 3.960 0.000 0.000 0.225 401 G HA3 -0.109 3.852 3.960 0.000 0.000 0.225 401 G C -0.869 174.081 174.900 0.084 0.000 1.345 401 G CA -0.450 44.653 45.100 0.004 0.000 0.871 401 G HN 0.299 nan 8.290 nan 0.000 0.540 402 Y N -3.313 117.059 120.300 0.121 0.000 2.609 402 Y HA 0.792 5.342 4.550 0.000 0.000 0.342 402 Y C -0.163 175.847 175.900 0.182 0.000 1.058 402 Y CA -1.630 56.577 58.100 0.177 0.000 1.055 402 Y CB 1.114 39.746 38.460 0.286 0.000 1.292 402 Y HN 0.744 nan 8.280 nan 0.000 0.476 403 V N 2.422 122.601 119.914 0.441 0.000 2.427 403 V HA 0.379 4.500 4.120 0.000 0.000 0.286 403 V C -0.623 175.710 176.094 0.398 0.000 1.034 403 V CA -0.509 61.980 62.300 0.314 0.000 0.893 403 V CB 1.233 33.180 31.823 0.207 0.000 0.982 403 V HN 0.829 nan 8.190 nan 0.000 0.452 404 Q N 4.072 124.085 119.800 0.355 0.000 2.327 404 Q HA 0.483 4.823 4.340 0.000 0.000 0.270 404 Q C -0.933 175.202 176.000 0.226 0.000 1.022 404 Q CA -0.485 55.520 55.803 0.336 0.000 0.773 404 Q CB 1.528 30.527 28.738 0.435 0.000 1.251 404 Q HN 0.813 nan 8.270 nan 0.000 0.457 405 E N 3.332 123.642 120.200 0.183 0.000 2.227 405 E HA 0.625 4.975 4.350 0.000 0.000 0.268 405 E C -0.896 175.787 176.600 0.140 0.000 0.907 405 E CA -0.917 55.568 56.400 0.142 0.000 0.786 405 E CB 2.276 32.043 29.700 0.111 0.000 1.191 405 E HN 0.439 nan 8.360 nan 0.000 0.411 406 R N 0.506 121.078 120.500 0.119 0.000 2.739 406 R HA 0.488 4.829 4.340 0.000 0.000 0.271 406 R C -1.248 175.096 176.300 0.074 0.000 1.010 406 R CA -0.806 55.354 56.100 0.101 0.000 0.897 406 R CB 2.547 32.903 30.300 0.093 0.000 1.236 406 R HN 0.401 nan 8.270 nan 0.000 0.466 407 T N 2.261 116.852 114.554 0.061 0.000 2.847 407 T HA 0.489 4.839 4.350 0.000 0.000 0.291 407 T C -0.334 174.339 174.700 -0.044 0.000 0.998 407 T CA -0.460 61.672 62.100 0.053 0.000 0.967 407 T CB 0.738 69.647 68.868 0.069 0.000 0.954 407 T HN 0.292 nan 8.240 nan 0.000 0.441 408 I N 2.798 123.285 120.570 -0.138 0.000 2.354 408 I HA 0.359 4.530 4.170 0.000 0.000 0.286 408 I C 0.297 176.185 176.117 -0.381 0.000 1.007 408 I CA -0.583 60.444 61.300 -0.456 0.000 1.167 408 I CB 1.510 39.142 38.000 -0.612 0.000 1.320 408 I HN 0.476 nan 8.210 nan 0.000 0.458 409 S N 7.032 122.524 115.700 -0.347 0.000 2.420 409 S HA 0.512 4.982 4.470 0.000 0.000 0.313 409 S C -0.600 173.804 174.600 -0.327 0.000 1.079 409 S CA -0.464 57.598 58.200 -0.230 0.000 1.104 409 S CB 0.105 63.265 63.200 -0.067 0.000 0.969 409 S HN 0.305 nan 8.310 nan 0.000 0.471 410 F N 4.325 124.163 119.950 -0.187 0.000 2.424 410 F HA 0.348 4.875 4.527 0.000 0.000 0.356 410 F C 0.901 176.628 175.800 -0.122 0.000 1.110 410 F CA -0.535 57.384 58.000 -0.134 0.000 1.161 410 F CB 0.770 39.690 39.000 -0.133 0.000 1.115 410 F HN 0.475 nan 8.300 nan 0.000 0.507 411 K N 3.973 124.410 120.400 0.061 0.000 2.511 411 K HA -0.087 4.233 4.320 0.000 0.000 0.280 411 K C 0.132 176.745 176.600 0.022 0.000 1.008 411 K CA 0.382 56.682 56.287 0.022 0.000 1.050 411 K CB 0.172 32.682 32.500 0.016 0.000 0.889 411 K HN 0.728 nan 8.250 nan 0.000 0.484 412 D N 1.829 122.222 120.400 -0.011 0.000 2.911 412 D HA -0.213 4.427 4.640 0.000 0.000 0.227 412 D C -0.462 175.812 176.300 -0.043 0.000 1.164 412 D CA 1.316 55.302 54.000 -0.023 0.000 0.782 412 D CB -0.535 40.261 40.800 -0.007 0.000 1.094 412 D HN 0.685 nan 8.370 nan 0.000 0.425 413 D N -2.120 118.231 120.400 -0.082 0.000 2.838 413 D HA 0.478 5.118 4.640 0.000 0.000 0.334 413 D C 0.679 176.729 176.300 -0.416 0.000 1.315 413 D CA 0.176 54.067 54.000 -0.180 0.000 0.917 413 D CB 0.779 41.513 40.800 -0.109 0.000 1.435 413 D HN -0.001 nan 8.370 nan 0.000 0.517 414 G N -0.175 108.023 108.800 -1.002 0.000 2.583 414 G HA2 0.383 4.343 3.960 0.000 0.000 0.275 414 G HA3 0.383 4.343 3.960 0.000 0.000 0.275 414 G C -0.101 174.088 174.900 -1.185 0.000 1.342 414 G CA -0.116 44.007 45.100 -1.628 0.000 1.030 414 G HN 0.623 nan 8.290 nan 0.000 0.520 415 N N -2.508 115.777 118.700 -0.692 0.000 2.416 415 N HA 0.319 5.059 4.740 0.000 0.000 0.276 415 N C -2.016 173.763 175.510 0.448 0.000 1.261 415 N CA -0.669 52.383 53.050 0.004 0.000 0.790 415 N CB 1.646 40.114 38.487 -0.032 0.000 1.554 415 N HN 0.310 nan 8.380 nan 0.000 0.481 416 Y N -0.017 120.498 120.300 0.357 0.000 2.446 416 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 416 Y C 0.141 176.108 175.900 0.112 0.000 1.055 416 Y CA -0.860 57.397 58.100 0.261 0.000 1.101 416 Y CB 1.594 40.191 38.460 0.228 0.000 1.221 416 Y HN 0.328 nan 8.280 nan 0.000 0.460 417 K N 1.617 122.174 120.400 0.261 0.000 2.507 417 K HA 0.535 4.855 4.320 0.000 0.000 0.252 417 K C -0.947 175.717 176.600 0.106 0.000 0.943 417 K CA -0.619 55.754 56.287 0.143 0.000 0.808 417 K CB 1.970 34.533 32.500 0.106 0.000 1.142 417 K HN 0.802 nan 8.250 nan 0.000 0.426 418 T N -0.032 114.578 114.554 0.093 0.000 2.907 418 T HA 0.581 4.931 4.350 0.000 0.000 0.292 418 T C -0.674 174.076 174.700 0.083 0.000 1.043 418 T CA -1.010 61.133 62.100 0.072 0.000 1.003 418 T CB 2.095 71.007 68.868 0.072 0.000 1.084 418 T HN 0.583 nan 8.240 nan 0.000 0.483 419 R N 0.900 121.445 120.500 0.076 0.000 2.538 419 R HA 0.726 5.066 4.340 0.000 0.000 0.292 419 R C -1.651 174.705 176.300 0.093 0.000 1.008 419 R CA -0.589 55.564 56.100 0.089 0.000 0.896 419 R CB 1.568 31.910 30.300 0.070 0.000 1.187 419 R HN 1.071 nan 8.270 nan 0.000 0.440 420 A N 3.388 126.281 122.820 0.122 0.000 2.539 420 A HA 0.539 4.859 4.320 0.000 0.000 0.296 420 A C -1.448 176.208 177.584 0.119 0.000 1.073 420 A CA -0.778 51.331 52.037 0.119 0.000 0.700 420 A CB 1.955 21.041 19.000 0.145 0.000 1.296 420 A HN 0.761 nan 8.150 nan 0.000 0.405 421 E N 0.621 120.865 120.200 0.074 0.000 2.191 421 E HA 0.508 4.858 4.350 0.000 0.000 0.263 421 E C -1.435 175.141 176.600 -0.039 0.000 0.881 421 E CA -0.645 55.774 56.400 0.033 0.000 0.757 421 E CB 2.269 31.989 29.700 0.032 0.000 1.147 421 E HN 0.346 nan 8.360 nan 0.000 0.414 422 V N 4.259 124.062 119.914 -0.185 0.000 2.384 422 V HA 0.435 4.555 4.120 0.000 0.000 0.287 422 V C -0.323 175.577 176.094 -0.323 0.000 1.020 422 V CA -0.498 61.619 62.300 -0.305 0.000 0.850 422 V CB 0.821 32.303 31.823 -0.568 0.000 0.987 422 V HN 0.689 nan 8.190 nan 0.000 0.436 423 K N 3.441 123.727 120.400 -0.190 0.000 2.615 423 K HA 0.627 4.948 4.320 0.000 0.000 0.291 423 K C -1.400 175.132 176.600 -0.112 0.000 1.017 423 K CA -0.926 55.301 56.287 -0.100 0.000 0.882 423 K CB 1.144 33.632 32.500 -0.020 0.000 1.522 423 K HN 0.159 nan 8.250 nan 0.000 0.412 424 F N 1.257 121.184 119.950 -0.038 0.000 2.399 424 F HA 0.300 4.827 4.527 0.000 0.000 0.342 424 F C 0.024 175.807 175.800 -0.029 0.000 1.106 424 F CA 0.438 58.413 58.000 -0.041 0.000 1.196 424 F CB 1.333 40.293 39.000 -0.067 0.000 1.163 424 F HN 0.436 nan 8.300 nan 0.000 0.547 425 E N 1.898 122.192 120.200 0.157 0.000 2.343 425 E HA 0.437 4.787 4.350 0.000 0.000 0.260 425 E C 0.284 176.945 176.600 0.102 0.000 0.908 425 E CA -0.214 56.241 56.400 0.091 0.000 0.814 425 E CB 1.428 31.150 29.700 0.036 0.000 1.302 425 E HN 0.841 nan 8.360 nan 0.000 0.408 426 G N 3.617 112.471 108.800 0.091 0.000 2.550 426 G HA2 -0.309 3.652 3.960 0.000 0.000 0.277 426 G HA3 -0.309 3.652 3.960 0.000 0.000 0.277 426 G C 0.208 175.180 174.900 0.119 0.000 1.190 426 G CA 0.179 45.319 45.100 0.068 0.000 0.971 426 G HN 0.611 nan 8.290 nan 0.000 0.559 427 D N 1.399 121.864 120.400 0.108 0.000 2.342 427 D HA 0.266 4.906 4.640 0.000 0.000 0.221 427 D C 0.688 177.136 176.300 0.246 0.000 1.101 427 D CA 0.877 54.971 54.000 0.157 0.000 0.837 427 D CB 0.176 41.016 40.800 0.067 0.000 0.938 427 D HN 0.343 nan 8.370 nan 0.000 0.508 428 T N 1.573 116.232 114.554 0.176 0.000 2.795 428 T HA 0.211 4.562 4.350 0.000 0.000 0.282 428 T C 0.092 174.694 174.700 -0.163 0.000 0.980 428 T CA -0.632 61.489 62.100 0.035 0.000 1.012 428 T CB 2.082 70.952 68.868 0.002 0.000 0.936 428 T HN -0.059 nan 8.240 nan 0.000 0.457 429 L N 5.465 126.477 121.223 -0.352 0.000 2.315 429 L HA 0.461 4.802 4.340 0.000 0.000 0.283 429 L C -0.827 175.918 176.870 -0.209 0.000 1.089 429 L CA -0.058 54.433 54.840 -0.583 0.000 0.833 429 L CB 0.267 42.095 42.059 -0.385 0.000 1.170 429 L HN 0.403 nan 8.230 nan 0.000 0.442 430 V N 5.296 125.100 119.914 -0.183 0.000 2.513 430 V HA 0.402 4.522 4.120 0.000 0.000 0.299 430 V C -0.111 175.957 176.094 -0.043 0.000 1.035 430 V CA -0.863 61.393 62.300 -0.073 0.000 0.889 430 V CB 1.960 33.755 31.823 -0.047 0.000 0.988 430 V HN 0.810 nan 8.190 nan 0.000 0.440 431 N N 3.394 122.104 118.700 0.016 0.000 2.623 431 N HA 0.315 5.055 4.740 0.000 0.000 0.256 431 N C -0.700 174.858 175.510 0.080 0.000 1.045 431 N CA -0.480 52.604 53.050 0.057 0.000 0.863 431 N CB 1.006 39.568 38.487 0.123 0.000 1.182 431 N HN 0.680 nan 8.380 nan 0.000 0.523 432 R N 3.672 124.207 120.500 0.058 0.000 2.294 432 R HA 0.567 4.907 4.340 0.000 0.000 0.319 432 R C -0.706 175.640 176.300 0.076 0.000 0.984 432 R CA -0.411 55.726 56.100 0.062 0.000 0.861 432 R CB 0.545 30.867 30.300 0.037 0.000 1.104 432 R HN 0.534 nan 8.270 nan 0.000 0.451 433 I N 2.084 122.706 120.570 0.087 0.000 2.689 433 I HA 0.347 4.518 4.170 0.000 0.000 0.299 433 I C -0.512 175.625 176.117 0.033 0.000 1.059 433 I CA -0.748 60.600 61.300 0.080 0.000 1.055 433 I CB 2.444 40.517 38.000 0.122 0.000 1.243 433 I HN 0.471 nan 8.210 nan 0.000 0.425 434 E N 5.060 125.270 120.200 0.016 0.000 2.191 434 E HA 0.596 4.947 4.350 0.000 0.000 0.263 434 E C -1.473 175.106 176.600 -0.035 0.000 0.881 434 E CA -0.661 55.725 56.400 -0.023 0.000 0.757 434 E CB 2.842 32.538 29.700 -0.006 0.000 1.147 434 E HN 0.406 nan 8.360 nan 0.000 0.414 435 L N 3.416 124.580 121.223 -0.098 0.000 2.385 435 L HA 0.568 4.908 4.340 0.000 0.000 0.273 435 L C -1.363 175.447 176.870 -0.101 0.000 0.990 435 L CA -0.738 54.035 54.840 -0.111 0.000 0.821 435 L CB 1.207 43.145 42.059 -0.201 0.000 1.279 435 L HN 0.299 nan 8.230 nan 0.000 0.412 436 K N 3.357 123.751 120.400 -0.011 0.000 2.413 436 K HA 0.732 5.052 4.320 0.000 0.000 0.257 436 K C -0.820 175.883 176.600 0.172 0.000 0.946 436 K CA -0.346 55.971 56.287 0.050 0.000 0.823 436 K CB 1.961 34.496 32.500 0.059 0.000 1.109 436 K HN 0.669 nan 8.250 nan 0.000 0.427 437 G N 4.905 113.842 108.800 0.228 0.000 2.530 437 G HA2 0.667 4.627 3.960 0.000 0.000 0.316 437 G HA3 0.667 4.627 3.960 0.000 0.000 0.316 437 G C -0.851 174.335 174.900 0.478 0.000 1.298 437 G CA -0.785 44.621 45.100 0.511 0.000 0.948 437 G HN 0.721 nan 8.290 nan 0.000 0.486 438 I N -1.364 119.521 120.570 0.525 0.000 3.174 438 I HA 0.684 4.854 4.170 0.000 0.000 0.313 438 I C -0.580 175.652 176.117 0.192 0.000 1.155 438 I CA -1.043 60.457 61.300 0.334 0.000 0.977 438 I CB 2.629 40.728 38.000 0.165 0.000 1.248 438 I HN 0.430 nan 8.210 nan 0.000 0.453 439 D N 0.871 121.341 120.400 0.118 0.000 2.945 439 D HA -0.186 4.454 4.640 0.000 0.000 0.225 439 D C -0.723 175.501 176.300 -0.127 0.000 1.158 439 D CA 1.151 55.135 54.000 -0.027 0.000 0.805 439 D CB -1.293 39.442 40.800 -0.109 0.000 1.098 439 D HN 0.410 nan 8.370 nan 0.000 0.426 440 F N 0.666 120.623 119.950 0.011 0.000 2.378 440 F HA 0.322 4.849 4.527 0.000 0.000 0.325 440 F C 1.539 177.326 175.800 -0.023 0.000 1.097 440 F CA -0.331 57.652 58.000 -0.028 0.000 1.079 440 F CB 0.798 39.764 39.000 -0.057 0.000 1.240 440 F HN -0.408 nan 8.300 nan 0.000 0.519 441 K N 1.977 122.456 120.400 0.131 0.000 2.248 441 K HA 0.123 4.443 4.320 0.000 0.000 0.281 441 K C 0.601 177.237 176.600 0.061 0.000 1.054 441 K CA -0.464 55.863 56.287 0.067 0.000 0.903 441 K CB 1.084 33.599 32.500 0.025 0.000 1.077 441 K HN 0.517 nan 8.250 nan 0.000 0.474 442 E N 1.875 122.108 120.200 0.054 0.000 2.267 442 E HA -0.200 4.150 4.350 0.000 0.000 0.197 442 E C 0.721 177.324 176.600 0.005 0.000 0.998 442 E CA 1.283 57.701 56.400 0.030 0.000 0.830 442 E CB 0.111 29.839 29.700 0.046 0.000 0.751 442 E HN 0.672 nan 8.360 nan 0.000 0.491 443 D N -0.711 119.695 120.400 0.010 0.000 2.398 443 D HA 0.059 4.699 4.640 0.000 0.000 0.210 443 D C 1.022 177.320 176.300 -0.004 0.000 1.094 443 D CA -0.026 53.975 54.000 0.002 0.000 0.839 443 D CB -0.095 40.709 40.800 0.007 0.000 0.963 443 D HN -0.067 nan 8.370 nan 0.000 0.506 444 G N 0.791 109.588 108.800 -0.005 0.000 2.611 444 G HA2 -0.003 3.957 3.960 0.000 0.000 0.273 444 G HA3 -0.003 3.957 3.960 0.000 0.000 0.273 444 G C 0.709 175.587 174.900 -0.038 0.000 1.305 444 G CA -0.480 44.613 45.100 -0.012 0.000 1.010 444 G HN 0.097 nan 8.290 nan 0.000 0.509 445 N N -1.081 117.593 118.700 -0.044 0.000 2.223 445 N HA -0.128 4.613 4.740 0.000 0.000 0.185 445 N C 2.002 177.419 175.510 -0.155 0.000 1.016 445 N CA 0.669 53.679 53.050 -0.067 0.000 0.863 445 N CB -0.081 38.385 38.487 -0.036 0.000 0.983 445 N HN 0.352 nan 8.380 nan 0.000 0.429 446 I N 0.773 121.215 120.570 -0.214 0.000 2.185 446 I HA -0.147 4.024 4.170 0.000 0.000 0.235 446 I C 1.968 177.821 176.117 -0.440 0.000 1.069 446 I CA 1.028 62.097 61.300 -0.384 0.000 1.354 446 I CB -0.532 37.169 38.000 -0.498 0.000 1.093 446 I HN 0.078 nan 8.210 nan 0.000 0.411 447 L N 0.215 121.250 121.223 -0.314 0.000 2.275 447 L HA -0.081 4.259 4.340 0.000 0.000 0.215 447 L C 2.192 178.963 176.870 -0.166 0.000 1.119 447 L CA 1.167 55.831 54.840 -0.293 0.000 0.790 447 L CB -0.928 41.021 42.059 -0.183 0.000 0.919 447 L HN 0.423 nan 8.230 nan 0.000 0.443 448 G N -2.808 105.922 108.800 -0.116 0.000 2.920 448 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 448 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 448 G C 0.341 175.272 174.900 0.051 0.000 1.159 448 G CA -0.265 44.824 45.100 -0.019 0.000 0.784 448 G HN 0.541 nan 8.290 nan 0.000 0.535 449 H N -0.353 118.650 119.070 -0.111 0.000 2.592 449 H HA -0.116 4.440 4.556 0.000 0.000 0.323 449 H C 0.711 176.013 175.328 -0.044 0.000 1.117 449 H CA 1.244 57.239 56.048 -0.089 0.000 1.120 449 H CB -0.919 28.791 29.762 -0.087 0.000 1.561 449 H HN 0.480 nan 8.280 nan 0.000 0.409 450 K N 0.566 120.970 120.400 0.007 0.000 2.358 450 K HA 0.272 4.592 4.320 0.000 0.000 0.200 450 K C 0.889 177.508 176.600 0.032 0.000 1.030 450 K CA -0.072 56.230 56.287 0.025 0.000 1.097 450 K CB 1.078 33.583 32.500 0.009 0.000 0.862 450 K HN 0.178 nan 8.250 nan 0.000 0.534 451 L N 2.046 123.281 121.223 0.021 0.000 2.375 451 L HA 0.193 4.533 4.340 0.000 0.000 0.271 451 L C 0.471 177.404 176.870 0.105 0.000 1.107 451 L CA -0.341 54.526 54.840 0.045 0.000 0.806 451 L CB 0.749 42.800 42.059 -0.014 0.000 1.146 451 L HN 0.123 nan 8.230 nan 0.000 0.447 452 E N 0.745 121.018 120.200 0.121 0.000 2.349 452 E HA 0.042 4.393 4.350 0.000 0.000 0.262 452 E C -1.137 175.596 176.600 0.222 0.000 1.088 452 E CA -0.429 56.065 56.400 0.156 0.000 0.899 452 E CB 0.867 30.642 29.700 0.124 0.000 1.044 452 E HN 0.343 nan 8.360 nan 0.000 0.420 453 Y N 3.806 124.173 120.300 0.112 0.000 2.636 453 Y HA 0.116 4.666 4.550 0.000 0.000 0.334 453 Y C -0.891 175.091 175.900 0.137 0.000 1.286 453 Y CA -0.274 57.905 58.100 0.132 0.000 1.688 453 Y CB -0.782 37.739 38.460 0.102 0.000 1.662 453 Y HN 0.522 nan 8.280 nan 0.000 0.465 454 N N 1.293 119.988 118.700 -0.009 0.000 3.227 454 N HA 0.334 5.075 4.740 0.000 0.000 0.241 454 N C -2.385 173.219 175.510 0.157 0.000 1.480 454 N CA -1.036 52.026 53.050 0.020 0.000 0.886 454 N CB 1.181 39.712 38.487 0.074 0.000 1.406 454 N HN 0.154 nan 8.380 nan 0.000 0.514 455 Y N -0.692 119.618 120.300 0.016 0.000 2.513 455 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 455 Y C -0.955 174.999 175.900 0.091 0.000 1.055 455 Y CA -0.659 57.488 58.100 0.079 0.000 1.020 455 Y CB 1.986 40.482 38.460 0.059 0.000 1.301 455 Y HN 0.760 nan 8.280 nan 0.000 0.453 456 N N 0.617 119.312 118.700 -0.008 0.000 2.476 456 N HA 0.491 5.231 4.740 0.000 0.000 0.276 456 N C -1.194 174.383 175.510 0.111 0.000 1.204 456 N CA -0.788 52.267 53.050 0.008 0.000 0.974 456 N CB 1.009 39.405 38.487 -0.152 0.000 1.204 456 N HN 0.395 nan 8.380 nan 0.000 0.543 457 S N -0.100 115.570 115.700 -0.051 0.000 2.584 457 S HA 0.300 4.770 4.470 0.000 0.000 0.273 457 S C -0.893 173.551 174.600 -0.260 0.000 1.311 457 S CA -0.302 57.901 58.200 0.005 0.000 1.034 457 S CB 0.246 63.444 63.200 -0.003 0.000 0.939 457 S HN 0.431 nan 8.310 nan 0.000 0.513 458 H N 0.464 119.555 119.070 0.035 0.000 2.961 458 H HA 0.411 4.967 4.556 0.000 0.000 0.371 458 H C -0.809 174.511 175.328 -0.014 0.000 1.190 458 H CA -0.633 55.414 56.048 -0.001 0.000 1.138 458 H CB 1.144 30.894 29.762 -0.019 0.000 1.816 458 H HN 0.558 nan 8.280 nan 0.000 0.551 459 N N 0.704 119.467 118.700 0.106 0.000 2.408 459 N HA 0.433 5.173 4.740 0.000 0.000 0.280 459 N C -1.271 174.245 175.510 0.010 0.000 1.002 459 N CA -0.587 52.508 53.050 0.074 0.000 0.907 459 N CB 1.978 40.458 38.487 -0.010 0.000 1.161 459 N HN 0.092 nan 8.380 nan 0.000 0.488 460 V N 3.611 123.458 119.914 -0.110 0.000 2.311 460 V HA 0.201 4.322 4.120 0.000 0.000 0.275 460 V C -0.711 175.326 176.094 -0.096 0.000 1.022 460 V CA -0.617 61.534 62.300 -0.248 0.000 0.830 460 V CB -0.281 31.236 31.823 -0.510 0.000 1.012 460 V HN 0.610 nan 8.190 nan 0.000 0.452 461 Y N 5.045 125.337 120.300 -0.014 0.000 2.393 461 Y HA 0.374 4.925 4.550 0.000 0.000 0.338 461 Y C 0.486 176.362 175.900 -0.040 0.000 1.029 461 Y CA -0.313 57.789 58.100 0.004 0.000 1.239 461 Y CB 0.757 39.218 38.460 0.002 0.000 1.170 461 Y HN 0.392 nan 8.280 nan 0.000 0.515 462 I N 3.739 124.253 120.570 -0.093 0.000 2.392 462 I HA 0.342 4.512 4.170 0.000 0.000 0.295 462 I C 0.185 176.263 176.117 -0.066 0.000 0.985 462 I CA -0.530 60.684 61.300 -0.144 0.000 1.221 462 I CB 1.320 39.073 38.000 -0.412 0.000 1.366 462 I HN 0.576 nan 8.210 nan 0.000 0.467 463 T N 1.849 116.395 114.554 -0.015 0.000 2.909 463 T HA 0.821 5.172 4.350 0.000 0.000 0.299 463 T C -0.372 174.311 174.700 -0.029 0.000 1.073 463 T CA -0.828 61.279 62.100 0.012 0.000 0.999 463 T CB 2.092 70.980 68.868 0.033 0.000 1.098 463 T HN 0.699 nan 8.240 nan 0.000 0.477 464 A N 1.409 124.221 122.820 -0.013 0.000 2.351 464 A HA 0.576 4.896 4.320 0.000 0.000 0.257 464 A C 0.062 177.613 177.584 -0.056 0.000 1.087 464 A CA -0.453 51.552 52.037 -0.053 0.000 0.798 464 A CB 0.228 19.223 19.000 -0.008 0.000 1.033 464 A HN 0.903 nan 8.150 nan 0.000 0.488 465 D N 1.164 121.510 120.400 -0.091 0.000 2.412 465 D HA 0.221 4.861 4.640 0.000 0.000 0.276 465 D C 0.660 176.929 176.300 -0.052 0.000 1.196 465 D CA -0.295 53.667 54.000 -0.064 0.000 0.905 465 D CB 0.435 41.186 40.800 -0.082 0.000 1.081 465 D HN 0.563 nan 8.370 nan 0.000 0.502 466 K N 0.984 121.368 120.400 -0.025 0.000 2.074 466 K HA -0.251 4.069 4.320 0.000 0.000 0.209 466 K C 1.617 178.214 176.600 -0.005 0.000 1.048 466 K CA 1.494 57.775 56.287 -0.010 0.000 0.926 466 K CB 0.258 32.759 32.500 0.001 0.000 0.713 466 K HN 0.250 nan 8.250 nan 0.000 0.444 467 Q N 0.987 120.784 119.800 -0.006 0.000 2.030 467 Q HA -0.103 4.238 4.340 0.000 0.000 0.204 467 Q C 1.650 177.651 176.000 0.002 0.000 0.986 467 Q CA 1.482 57.285 55.803 -0.000 0.000 0.843 467 Q CB 0.056 28.794 28.738 -0.001 0.000 0.904 467 Q HN 0.069 nan 8.270 nan 0.000 0.420 468 K N 0.505 120.900 120.400 -0.008 0.000 2.525 468 K HA -0.002 4.318 4.320 0.000 0.000 0.192 468 K C 0.178 176.780 176.600 0.003 0.000 1.029 468 K CA 0.430 56.715 56.287 -0.003 0.000 1.029 468 K CB -0.272 32.218 32.500 -0.016 0.000 0.814 468 K HN 0.275 nan 8.250 nan 0.000 0.503 469 N N 0.168 118.867 118.700 -0.002 0.000 2.735 469 N HA -0.181 4.559 4.740 0.000 0.000 0.248 469 N C -0.076 175.442 175.510 0.014 0.000 1.083 469 N CA 1.057 54.120 53.050 0.022 0.000 0.703 469 N CB -0.897 37.624 38.487 0.056 0.000 1.005 469 N HN 0.442 nan 8.380 nan 0.000 0.550 470 G N -1.185 107.533 108.800 -0.137 0.000 3.003 470 G HA2 0.704 4.664 3.960 0.000 0.000 0.243 470 G HA3 0.704 4.664 3.960 0.000 0.000 0.243 470 G C -0.808 173.721 174.900 -0.618 0.000 1.176 470 G CA -0.162 44.647 45.100 -0.485 0.000 0.812 470 G HN 0.690 nan 8.290 nan 0.000 0.584 471 I N -1.887 118.209 120.570 -0.791 0.000 2.969 471 I HA 0.817 4.987 4.170 0.000 0.000 0.307 471 I C -0.711 175.239 176.117 -0.278 0.000 1.149 471 I CA -1.255 59.739 61.300 -0.511 0.000 1.008 471 I CB 2.428 40.039 38.000 -0.648 0.000 1.232 471 I HN 0.774 nan 8.210 nan 0.000 0.435 472 K N 3.265 123.589 120.400 -0.127 0.000 2.444 472 K HA 1.025 5.345 4.320 0.000 0.000 0.252 472 K C -1.432 175.202 176.600 0.057 0.000 0.993 472 K CA -1.014 55.265 56.287 -0.013 0.000 0.847 472 K CB 2.451 34.958 32.500 0.011 0.000 1.340 472 K HN 1.143 nan 8.250 nan 0.000 0.446 473 A N 1.363 124.266 122.820 0.138 0.000 2.589 473 A HA 0.587 4.907 4.320 0.000 0.000 0.296 473 A C -1.891 175.845 177.584 0.253 0.000 1.062 473 A CA -0.975 51.191 52.037 0.215 0.000 0.686 473 A CB 1.559 20.722 19.000 0.271 0.000 1.282 473 A HN 0.804 nan 8.150 nan 0.000 0.404 474 N N -0.132 118.727 118.700 0.264 0.000 2.225 474 N HA 0.891 5.632 4.740 0.000 0.000 0.298 474 N C -1.144 174.528 175.510 0.271 0.000 1.076 474 N CA -0.266 52.834 53.050 0.084 0.000 0.792 474 N CB 2.048 40.538 38.487 0.006 0.000 1.498 474 N HN 0.807 nan 8.380 nan 0.000 0.474 475 F N -2.052 117.802 119.950 -0.160 0.000 2.765 475 F HA 0.471 4.998 4.527 0.000 0.000 0.313 475 F C -1.629 174.069 175.800 -0.169 0.000 1.136 475 F CA -1.141 56.786 58.000 -0.121 0.000 0.952 475 F CB 1.130 40.084 39.000 -0.076 0.000 1.268 475 F HN 0.041 nan 8.300 nan 0.000 0.441 476 K N 3.175 123.586 120.400 0.018 0.000 2.235 476 K HA 0.595 4.916 4.320 0.000 0.000 0.266 476 K C -1.100 175.495 176.600 -0.009 0.000 0.980 476 K CA -0.825 55.419 56.287 -0.072 0.000 0.849 476 K CB 1.933 34.404 32.500 -0.050 0.000 1.098 476 K HN 0.485 nan 8.250 nan 0.000 0.445 477 I N 3.559 124.018 120.570 -0.184 0.000 2.353 477 I HA 0.255 4.425 4.170 0.000 0.000 0.293 477 I C 0.226 176.169 176.117 -0.290 0.000 0.992 477 I CA -0.541 60.517 61.300 -0.404 0.000 1.268 477 I CB 1.276 38.937 38.000 -0.564 0.000 1.387 477 I HN 0.444 nan 8.210 nan 0.000 0.478 478 R N 5.837 126.276 120.500 -0.100 0.000 2.246 478 R HA 0.372 4.712 4.340 0.000 0.000 0.332 478 R C -0.664 175.497 176.300 -0.232 0.000 0.974 478 R CA -0.696 55.331 56.100 -0.122 0.000 0.837 478 R CB 1.187 31.479 30.300 -0.014 0.000 1.145 478 R HN 0.503 nan 8.270 nan 0.000 0.467 479 H N 1.973 121.038 119.070 -0.010 0.000 2.473 479 H HA 0.167 4.723 4.556 0.000 0.000 0.327 479 H C -0.153 175.181 175.328 0.009 0.000 1.105 479 H CA -0.470 55.567 56.048 -0.019 0.000 1.280 479 H CB 1.267 31.058 29.762 0.049 0.000 1.450 479 H HN 0.474 nan 8.280 nan 0.000 0.492 480 N N 2.783 121.560 118.700 0.128 0.000 2.497 480 N HA 0.166 4.907 4.740 0.000 0.000 0.271 480 N C -0.001 175.566 175.510 0.094 0.000 1.142 480 N CA -0.235 52.867 53.050 0.086 0.000 0.965 480 N CB 1.207 39.733 38.487 0.065 0.000 1.077 480 N HN 0.337 nan 8.380 nan 0.000 0.462 481 I N 1.482 122.096 120.570 0.073 0.000 2.566 481 I HA 0.043 4.213 4.170 0.000 0.000 0.303 481 I C 1.459 177.608 176.117 0.053 0.000 0.983 481 I CA -0.416 60.920 61.300 0.061 0.000 1.235 481 I CB 1.339 39.368 38.000 0.049 0.000 1.386 481 I HN 0.576 nan 8.210 nan 0.000 0.494 482 E N 1.927 122.157 120.200 0.051 0.000 2.209 482 E HA -0.261 4.089 4.350 0.000 0.000 0.196 482 E C 1.027 177.650 176.600 0.038 0.000 0.993 482 E CA 1.579 58.008 56.400 0.048 0.000 0.819 482 E CB -0.051 29.677 29.700 0.046 0.000 0.745 482 E HN 0.727 nan 8.360 nan 0.000 0.477 483 D N -1.264 119.155 120.400 0.032 0.000 2.347 483 D HA -0.021 4.619 4.640 0.000 0.000 0.215 483 D C 1.323 177.638 176.300 0.025 0.000 0.976 483 D CA 0.940 54.955 54.000 0.026 0.000 0.884 483 D CB 0.225 41.038 40.800 0.022 0.000 0.915 483 D HN 0.224 nan 8.370 nan 0.000 0.526 484 G N -0.495 108.323 108.800 0.030 0.000 2.211 484 G HA2 -0.243 3.717 3.960 0.000 0.000 0.201 484 G HA3 -0.243 3.717 3.960 0.000 0.000 0.201 484 G C 0.560 175.475 174.900 0.025 0.000 0.997 484 G CA 0.305 45.420 45.100 0.027 0.000 0.652 484 G HN 0.763 nan 8.290 nan 0.000 0.500 485 S N -0.890 114.826 115.700 0.027 0.000 2.598 485 S HA 0.810 5.281 4.470 0.000 0.000 0.267 485 S C 0.132 174.752 174.600 0.034 0.000 1.189 485 S CA 0.017 58.233 58.200 0.025 0.000 1.010 485 S CB 2.004 65.219 63.200 0.024 0.000 1.084 485 S HN 1.089 nan 8.310 nan 0.000 0.541 486 V N 1.289 121.224 119.914 0.035 0.000 2.789 486 V HA 0.567 4.687 4.120 0.000 0.000 0.311 486 V C -1.011 175.121 176.094 0.063 0.000 1.073 486 V CA -0.637 61.691 62.300 0.046 0.000 0.921 486 V CB 1.737 33.575 31.823 0.024 0.000 1.009 486 V HN 0.920 nan 8.190 nan 0.000 0.426 487 Q N 3.433 123.297 119.800 0.106 0.000 2.368 487 Q HA 0.580 4.920 4.340 0.000 0.000 0.263 487 Q C -1.340 174.755 176.000 0.158 0.000 1.009 487 Q CA -0.146 55.743 55.803 0.145 0.000 0.818 487 Q CB 1.334 30.186 28.738 0.191 0.000 1.239 487 Q HN 0.707 nan 8.270 nan 0.000 0.464 488 L N 2.552 123.829 121.223 0.091 0.000 2.397 488 L HA 0.666 5.006 4.340 0.000 0.000 0.271 488 L C -0.142 176.725 176.870 -0.005 0.000 1.148 488 L CA -0.556 54.297 54.840 0.023 0.000 0.825 488 L CB 1.088 43.141 42.059 -0.012 0.000 1.117 488 L HN 0.813 nan 8.230 nan 0.000 0.456 489 A N 2.768 125.510 122.820 -0.130 0.000 2.545 489 A HA 0.294 4.615 4.320 0.000 0.000 0.300 489 A C -0.771 176.642 177.584 -0.284 0.000 1.252 489 A CA -0.691 51.112 52.037 -0.391 0.000 0.753 489 A CB 0.253 19.018 19.000 -0.391 0.000 1.144 489 A HN 0.653 nan 8.150 nan 0.000 0.457 490 D N 1.938 122.143 120.400 -0.326 0.000 2.371 490 D HA 0.199 4.840 4.640 0.000 0.000 0.256 490 D C -0.508 175.483 176.300 -0.515 0.000 1.193 490 D CA 0.883 54.676 54.000 -0.346 0.000 0.881 490 D CB 0.579 41.247 40.800 -0.220 0.000 1.143 490 D HN 0.571 nan 8.370 nan 0.000 0.473 491 H N 1.536 120.073 119.070 -0.889 0.000 2.463 491 H HA 0.315 4.871 4.556 0.000 0.000 0.332 491 H C -0.808 173.900 175.328 -1.033 0.000 1.127 491 H CA -0.222 55.251 56.048 -0.957 0.000 1.238 491 H CB 0.771 29.548 29.762 -1.641 0.000 1.478 491 H HN 0.309 nan 8.280 nan 0.000 0.499 492 Y N 1.195 121.382 120.300 -0.188 0.000 2.373 492 Y HA 0.226 4.776 4.550 0.001 0.000 0.327 492 Y C -0.060 175.838 175.900 -0.004 0.000 1.036 492 Y CA -0.641 57.415 58.100 -0.075 0.000 1.265 492 Y CB 1.344 39.762 38.460 -0.071 0.000 1.108 492 Y HN 0.543 nan 8.280 nan 0.000 0.471 493 Q N 2.676 122.578 119.800 0.169 0.000 2.257 493 Q HA 0.590 4.930 4.340 0.000 0.000 0.262 493 Q C -1.283 174.808 176.000 0.152 0.000 0.997 493 Q CA -0.855 55.065 55.803 0.196 0.000 0.873 493 Q CB 2.105 31.024 28.738 0.301 0.000 1.312 493 Q HN 0.734 nan 8.270 nan 0.000 0.450 494 Q N 2.669 122.546 119.800 0.128 0.000 2.331 494 Q HA 0.330 4.670 4.340 0.000 0.000 0.249 494 Q C -1.949 174.091 176.000 0.067 0.000 0.913 494 Q CA -0.488 55.355 55.803 0.066 0.000 0.874 494 Q CB 1.250 30.024 28.738 0.061 0.000 1.384 494 Q HN 0.682 nan 8.270 nan 0.000 0.427 495 N N 1.554 120.238 118.700 -0.025 0.000 2.362 495 N HA 0.600 5.341 4.740 0.000 0.000 0.298 495 N C -1.410 174.057 175.510 -0.071 0.000 1.048 495 N CA -0.181 52.869 53.050 -0.001 0.000 0.858 495 N CB 2.147 40.570 38.487 -0.106 0.000 1.218 495 N HN 0.574 nan 8.380 nan 0.000 0.488 496 T N -1.612 113.037 114.554 0.158 0.000 2.912 496 T HA 0.597 4.947 4.350 0.000 0.000 0.299 496 T C -3.046 171.884 174.700 0.383 0.000 1.052 496 T CA -2.072 60.144 62.100 0.192 0.000 0.996 496 T CB 2.331 71.273 68.868 0.125 0.000 1.070 496 T HN 0.156 nan 8.240 nan 0.000 0.465 497 P HA 0.331 nan 4.420 nan 0.000 0.272 497 P C 0.375 177.799 177.300 0.206 0.000 1.223 497 P CA -0.543 62.747 63.100 0.318 0.000 0.784 497 P CB 1.292 33.130 31.700 0.230 0.000 0.923 498 I N 0.077 120.746 120.570 0.164 0.000 2.731 498 I HA 0.087 4.257 4.170 0.000 0.000 0.260 498 I C 1.609 177.775 176.117 0.081 0.000 1.138 498 I CA 0.577 61.945 61.300 0.114 0.000 1.461 498 I CB -0.419 37.638 38.000 0.095 0.000 1.128 498 I HN 0.414 nan 8.210 nan 0.000 0.438 499 G N 0.014 108.857 108.800 0.071 0.000 2.537 499 G HA2 0.060 4.020 3.960 0.000 0.000 0.273 499 G HA3 0.060 4.020 3.960 0.000 0.000 0.273 499 G C -0.090 174.839 174.900 0.047 0.000 1.189 499 G CA -0.226 44.904 45.100 0.049 0.000 0.881 499 G HN 0.047 nan 8.290 nan 0.000 0.535 500 D N 0.012 120.433 120.400 0.035 0.000 2.347 500 D HA 0.071 4.712 4.640 0.000 0.000 0.213 500 D C 1.835 178.150 176.300 0.025 0.000 0.985 500 D CA 0.420 54.440 54.000 0.032 0.000 0.879 500 D CB -0.016 40.799 40.800 0.025 0.000 0.919 500 D HN 0.439 nan 8.370 nan 0.000 0.526 501 G N 1.345 110.156 108.800 0.019 0.000 2.732 501 G HA2 0.235 4.195 3.960 0.000 0.000 0.244 501 G HA3 0.235 4.195 3.960 0.000 0.000 0.244 501 G C -2.272 172.633 174.900 0.009 0.000 1.226 501 G CA -0.674 44.431 45.100 0.008 0.000 0.860 501 G HN 0.016 nan 8.290 nan 0.000 0.583 502 P HA 0.407 nan 4.420 nan 0.000 0.277 502 P C -0.219 177.072 177.300 -0.016 0.000 1.240 502 P CA -0.446 62.654 63.100 -0.001 0.000 0.798 502 P CB 1.482 33.177 31.700 -0.008 0.000 0.979 503 V N -0.586 119.328 119.914 -0.001 0.000 3.141 503 V HA 0.546 4.667 4.120 0.000 0.000 0.312 503 V C -0.890 175.204 176.094 -0.000 0.000 1.157 503 V CA -1.192 61.090 62.300 -0.030 0.000 1.041 503 V CB 1.693 33.521 31.823 0.008 0.000 1.071 503 V HN 0.210 nan 8.190 nan 0.000 0.441 504 L N 2.525 123.731 121.223 -0.029 0.000 2.260 504 L HA 0.479 4.819 4.340 0.000 0.000 0.289 504 L C -0.457 176.456 176.870 0.072 0.000 1.057 504 L CA -0.276 54.549 54.840 -0.025 0.000 0.811 504 L CB 1.013 43.004 42.059 -0.114 0.000 1.184 504 L HN 0.492 nan 8.230 nan 0.000 0.429 505 L N 6.439 127.695 121.223 0.054 0.000 2.276 505 L HA 0.456 4.797 4.340 0.000 0.000 0.286 505 L C -1.890 175.035 176.870 0.090 0.000 1.061 505 L CA -1.613 53.263 54.840 0.061 0.000 0.807 505 L CB 1.103 43.184 42.059 0.037 0.000 1.177 505 L HN 0.399 nan 8.230 nan 0.000 0.429 506 P HA 0.302 nan 4.420 nan 0.000 0.283 506 P C -1.219 176.246 177.300 0.274 0.000 1.271 506 P CA -0.675 62.619 63.100 0.325 0.000 0.841 506 P CB 1.605 33.518 31.700 0.356 0.000 1.122 507 D N 0.231 120.787 120.400 0.260 0.000 2.387 507 D HA 0.169 4.809 4.640 0.000 0.000 0.251 507 D C 0.326 176.710 176.300 0.140 0.000 1.141 507 D CA -0.086 53.970 54.000 0.093 0.000 0.987 507 D CB 0.222 40.985 40.800 -0.061 0.000 1.116 507 D HN 0.248 nan 8.370 nan 0.000 0.491 508 N N 1.651 120.421 118.700 0.117 0.000 2.412 508 N HA 0.032 4.772 4.740 0.000 0.000 0.254 508 N C 0.266 175.906 175.510 0.216 0.000 1.232 508 N CA 0.630 53.770 53.050 0.151 0.000 0.880 508 N CB 0.312 38.878 38.487 0.131 0.000 1.076 508 N HN 0.545 nan 8.380 nan 0.000 0.458 509 H N -0.872 118.241 119.070 0.072 0.000 2.865 509 H HA 0.334 4.890 4.556 0.000 0.000 0.265 509 H C -1.457 173.876 175.328 0.009 0.000 1.477 509 H CA -0.801 55.263 56.048 0.027 0.000 1.157 509 H CB 0.693 30.402 29.762 -0.088 0.000 1.858 509 H HN 0.521 nan 8.280 nan 0.000 0.594 510 Y N -0.388 119.710 120.300 -0.336 0.000 2.670 510 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 510 Y C -1.989 173.748 175.900 -0.272 0.000 1.185 510 Y CA -1.561 56.222 58.100 -0.528 0.000 1.053 510 Y CB 1.231 39.066 38.460 -1.041 0.000 1.298 510 Y HN 0.556 nan 8.280 nan 0.000 0.459 511 L N 2.694 123.774 121.223 -0.238 0.000 2.298 511 L HA 0.488 4.828 4.340 0.000 0.000 0.284 511 L C 0.038 176.846 176.870 -0.103 0.000 1.013 511 L CA -0.946 53.756 54.840 -0.230 0.000 0.824 511 L CB 1.874 43.851 42.059 -0.136 0.000 1.221 511 L HN 0.796 nan 8.230 nan 0.000 0.418 512 S N 2.251 117.868 115.700 -0.138 0.000 2.455 512 S HA 0.364 4.834 4.470 0.000 0.000 0.278 512 S C -0.097 174.514 174.600 0.018 0.000 1.216 512 S CA -0.233 57.979 58.200 0.019 0.000 1.055 512 S CB 0.138 63.343 63.200 0.007 0.000 0.939 512 S HN 0.588 nan 8.310 nan 0.000 0.494 513 T N 6.109 120.696 114.554 0.054 0.000 2.812 513 T HA 0.423 4.773 4.350 0.000 0.000 0.282 513 T C -0.849 173.929 174.700 0.129 0.000 0.990 513 T CA -0.628 61.516 62.100 0.074 0.000 0.960 513 T CB 1.431 70.322 68.868 0.038 0.000 0.948 513 T HN 0.678 nan 8.240 nan 0.000 0.438 514 Q N 1.558 121.446 119.800 0.148 0.000 2.340 514 Q HA 0.680 5.020 4.340 0.000 0.000 0.268 514 Q C -0.990 175.103 176.000 0.156 0.000 1.031 514 Q CA -0.777 55.129 55.803 0.172 0.000 0.804 514 Q CB 2.186 31.034 28.738 0.183 0.000 1.286 514 Q HN 0.577 nan 8.270 nan 0.000 0.448 515 S N 0.956 116.752 115.700 0.161 0.000 2.538 515 S HA 0.790 5.260 4.470 0.000 0.000 0.288 515 S C -1.323 173.329 174.600 0.087 0.000 1.108 515 S CA -0.747 57.493 58.200 0.068 0.000 0.971 515 S CB 1.812 64.966 63.200 -0.076 0.000 1.041 515 S HN 0.648 nan 8.310 nan 0.000 0.483 516 A N 3.257 126.094 122.820 0.028 0.000 2.335 516 A HA 0.772 5.092 4.320 0.000 0.000 0.304 516 A C -0.824 176.745 177.584 -0.024 0.000 1.118 516 A CA -0.624 51.432 52.037 0.031 0.000 0.757 516 A CB 0.473 19.505 19.000 0.054 0.000 1.188 516 A HN 0.772 nan 8.150 nan 0.000 0.460 517 L N 2.227 123.409 121.223 -0.068 0.000 2.334 517 L HA 0.789 5.129 4.340 0.000 0.000 0.275 517 L C 0.625 177.490 176.870 -0.008 0.000 1.036 517 L CA -0.371 54.370 54.840 -0.166 0.000 0.807 517 L CB 1.827 43.533 42.059 -0.589 0.000 1.231 517 L HN 0.933 nan 8.230 nan 0.000 0.438 518 S N 0.737 116.520 115.700 0.137 0.000 2.727 518 S HA 0.653 5.123 4.470 0.000 0.000 0.278 518 S C -1.448 173.256 174.600 0.174 0.000 1.186 518 S CA -1.146 57.183 58.200 0.215 0.000 0.836 518 S CB 2.377 65.635 63.200 0.098 0.000 1.186 518 S HN 0.385 nan 8.310 nan 0.000 0.499 519 K N 0.782 121.230 120.400 0.081 0.000 2.328 519 K HA 0.492 4.812 4.320 0.000 0.000 0.246 519 K C -1.663 175.050 176.600 0.188 0.000 0.955 519 K CA -0.554 55.748 56.287 0.025 0.000 0.817 519 K CB 1.739 34.204 32.500 -0.059 0.000 1.208 519 K HN 0.788 nan 8.250 nan 0.000 0.432 520 D N 3.577 124.268 120.400 0.485 0.000 2.339 520 D HA 0.114 4.754 4.640 0.000 0.000 0.241 520 D C -1.351 174.985 176.300 0.059 0.000 1.183 520 D CA -1.967 52.121 54.000 0.147 0.000 0.859 520 D CB 1.212 41.977 40.800 -0.058 0.000 1.067 520 D HN 0.103 nan 8.370 nan 0.000 0.484 521 P HA -0.125 nan 4.420 nan 0.000 0.219 521 P C 0.336 177.622 177.300 -0.023 0.000 1.146 521 P CA 0.830 63.935 63.100 0.008 0.000 0.808 521 P CB 0.494 32.198 31.700 0.006 0.000 0.779 522 N N -0.402 118.267 118.700 -0.053 0.000 2.230 522 N HA 0.027 4.767 4.740 0.000 0.000 0.202 522 N C 0.275 175.715 175.510 -0.117 0.000 1.119 522 N CA 0.177 53.185 53.050 -0.069 0.000 0.851 522 N CB 0.157 38.608 38.487 -0.060 0.000 0.990 522 N HN 0.224 nan 8.380 nan 0.000 0.497 523 E N 1.344 121.425 120.200 -0.198 0.000 2.130 523 E HA 0.175 4.525 4.350 0.000 0.000 0.284 523 E C 0.464 176.932 176.600 -0.221 0.000 1.018 523 E CA -0.073 56.126 56.400 -0.335 0.000 0.817 523 E CB 0.834 30.026 29.700 -0.847 0.000 1.078 523 E HN -0.029 nan 8.360 nan 0.000 0.396 524 K N 3.225 123.547 120.400 -0.131 0.000 2.262 524 K HA 0.140 4.460 4.320 0.000 0.000 0.200 524 K C 0.366 176.958 176.600 -0.013 0.000 1.049 524 K CA 0.365 56.621 56.287 -0.053 0.000 0.979 524 K CB 0.238 32.717 32.500 -0.035 0.000 0.773 524 K HN 0.351 nan 8.250 nan 0.000 0.474 525 R N 1.558 122.042 120.500 -0.026 0.000 2.637 525 R HA 0.057 4.398 4.340 0.000 0.000 0.269 525 R C -0.240 176.165 176.300 0.175 0.000 1.089 525 R CA -0.637 55.497 56.100 0.056 0.000 1.177 525 R CB 0.238 30.567 30.300 0.048 0.000 1.091 525 R HN -0.061 nan 8.270 nan 0.000 0.540 526 D N 1.881 122.426 120.400 0.242 0.000 2.382 526 D HA 0.004 4.644 4.640 0.000 0.000 0.259 526 D C -0.340 176.265 176.300 0.507 0.000 1.224 526 D CA 0.583 54.813 54.000 0.384 0.000 0.894 526 D CB 0.264 41.289 40.800 0.376 0.000 1.127 526 D HN 0.522 nan 8.370 nan 0.000 0.487 527 H N 1.640 120.724 119.070 0.023 0.000 2.947 527 H HA 0.614 5.170 4.556 0.000 0.000 0.290 527 H C -1.442 173.294 175.328 -0.987 0.000 1.430 527 H CA -1.213 54.593 56.048 -0.403 0.000 1.189 527 H CB 1.079 30.718 29.762 -0.205 0.000 1.875 527 H HN 0.401 nan 8.280 nan 0.000 0.568 528 M N 1.863 120.887 119.600 -0.961 0.000 2.294 528 M HA 0.397 4.877 4.480 0.000 0.000 0.280 528 M C -2.218 174.001 176.300 -0.135 0.000 1.085 528 M CA -0.652 54.263 55.300 -0.642 0.000 0.969 528 M CB 1.953 34.135 32.600 -0.697 0.000 1.770 528 M HN 0.359 nan 8.290 nan 0.000 0.485 529 V N 5.181 125.067 119.914 -0.045 0.000 2.394 529 V HA 0.564 4.684 4.120 0.000 0.000 0.282 529 V C -0.847 175.265 176.094 0.030 0.000 1.031 529 V CA -0.674 61.628 62.300 0.003 0.000 0.881 529 V CB 1.588 33.421 31.823 0.017 0.000 0.982 529 V HN 0.757 nan 8.190 nan 0.000 0.451 530 L N 6.505 127.751 121.223 0.038 0.000 2.356 530 L HA 0.727 5.067 4.340 0.000 0.000 0.277 530 L C -1.090 175.750 176.870 -0.049 0.000 0.996 530 L CA -0.372 54.489 54.840 0.036 0.000 0.822 530 L CB 1.613 43.787 42.059 0.191 0.000 1.256 530 L HN 0.607 nan 8.230 nan 0.000 0.413 531 L N 4.606 125.781 121.223 -0.079 0.000 2.325 531 L HA 0.652 4.993 4.340 0.000 0.000 0.281 531 L C -0.910 175.845 176.870 -0.190 0.000 1.004 531 L CA 0.189 54.934 54.840 -0.159 0.000 0.823 531 L CB 1.461 43.454 42.059 -0.110 0.000 1.236 531 L HN 0.807 nan 8.230 nan 0.000 0.415 532 E N 3.645 123.653 120.200 -0.320 0.000 2.292 532 E HA 0.505 4.856 4.350 0.000 0.000 0.272 532 E C -1.890 174.466 176.600 -0.405 0.000 0.881 532 E CA -0.594 55.660 56.400 -0.244 0.000 0.754 532 E CB 1.577 31.203 29.700 -0.123 0.000 1.201 532 E HN 0.494 nan 8.360 nan 0.000 0.425 533 F N 2.722 122.687 119.950 0.025 0.000 2.477 533 F HA 0.449 4.976 4.527 0.000 0.000 0.335 533 F C -0.603 175.210 175.800 0.022 0.000 1.130 533 F CA -0.775 57.245 58.000 0.033 0.000 0.948 533 F CB 1.929 40.949 39.000 0.033 0.000 1.154 533 F HN 0.152 nan 8.300 nan 0.000 0.439 534 V N 3.478 123.506 119.914 0.190 0.000 2.577 534 V HA 0.794 4.914 4.120 0.000 0.000 0.303 534 V C -1.131 174.986 176.094 0.039 0.000 1.042 534 V CA 0.031 62.380 62.300 0.082 0.000 0.872 534 V CB 1.957 33.799 31.823 0.031 0.000 0.998 534 V HN 0.789 nan 8.190 nan 0.000 0.423 535 T N 5.512 120.040 114.554 -0.042 0.000 2.916 535 T HA 0.780 5.131 4.350 0.000 0.000 0.298 535 T C -0.207 174.319 174.700 -0.289 0.000 1.031 535 T CA 0.254 62.277 62.100 -0.129 0.000 0.993 535 T CB 1.394 70.216 68.868 -0.077 0.000 1.045 535 T HN 1.517 nan 8.240 nan 0.000 0.454 536 A N 2.756 125.301 122.820 -0.457 0.000 2.371 536 A HA 0.871 5.191 4.320 0.000 0.000 0.257 536 A C 0.476 177.748 177.584 -0.521 0.000 1.089 536 A CA 0.174 51.844 52.037 -0.612 0.000 0.794 536 A CB -0.033 18.271 19.000 -1.161 0.000 1.029 536 A HN 1.518 nan 8.150 nan 0.000 0.488 537 A N -0.035 122.406 122.820 -0.632 0.000 2.515 537 A HA 0.758 5.078 4.320 0.000 0.000 0.299 537 A C 0.632 177.964 177.584 -0.419 0.000 1.179 537 A CA 0.081 51.797 52.037 -0.534 0.000 0.656 537 A CB -0.161 18.497 19.000 -0.571 0.000 1.306 537 A HN 2.683 nan 8.150 nan 0.000 0.459 538 G N -1.459 107.304 108.800 -0.061 0.000 2.176 538 G HA2 0.028 3.989 3.960 0.000 0.000 0.252 538 G HA3 0.028 3.989 3.960 0.000 0.000 0.252 538 G C -0.219 174.749 174.900 0.114 0.000 1.024 538 G CA 0.701 45.911 45.100 0.184 0.000 0.755 538 G HN 1.761 nan 8.290 nan 0.000 0.507 539 L N 0.679 121.943 121.223 0.068 0.000 2.372 539 L HA 0.665 5.005 4.340 0.000 0.000 0.273 539 L C 0.400 177.336 176.870 0.110 0.000 0.989 539 L CA -1.048 53.819 54.840 0.044 0.000 0.841 539 L CB 1.793 43.795 42.059 -0.094 0.000 1.225 539 L HN -0.024 nan 8.230 nan 0.000 0.414 540 V N 6.893 126.845 119.914 0.063 0.000 2.493 540 V HA 0.083 4.203 4.120 0.000 0.000 0.292 540 V C -1.725 174.406 176.094 0.063 0.000 1.016 540 V CA -0.711 61.614 62.300 0.041 0.000 1.097 540 V CB 0.208 32.048 31.823 0.029 0.000 0.947 540 V HN 0.704 nan 8.190 nan 0.000 0.479 541 P HA 0.237 nan 4.420 nan 0.000 0.269 541 P C 0.274 177.598 177.300 0.040 0.000 1.209 541 P CA -0.149 62.963 63.100 0.019 0.000 0.776 541 P CB 0.395 31.985 31.700 -0.183 0.000 0.876 542 R N 1.286 121.832 120.500 0.076 0.000 2.544 542 R HA 0.418 4.758 4.340 0.000 0.000 0.426 542 R C 0.161 176.494 176.300 0.055 0.000 0.943 542 R CA 0.026 56.161 56.100 0.059 0.000 1.162 542 R CB 0.591 30.935 30.300 0.073 0.000 1.588 542 R HN 0.849 nan 8.270 nan 0.000 0.563 543 G N -0.015 108.821 108.800 0.059 0.000 2.406 543 G HA2 -0.227 3.733 3.960 0.000 0.000 0.680 543 G HA3 -0.227 3.733 3.960 0.000 0.000 0.680 543 G C -0.533 174.412 174.900 0.075 0.000 1.338 543 G CA -0.474 44.656 45.100 0.051 0.000 0.941 543 G HN -0.079 nan 8.290 nan 0.000 0.633 544 T N 0.842 115.430 114.554 0.057 0.000 2.758 544 T HA 0.562 4.912 4.350 0.000 0.000 0.249 544 T C 1.186 175.914 174.700 0.047 0.000 1.011 544 T CA 2.344 64.481 62.100 0.061 0.000 1.301 544 T CB -1.182 67.707 68.868 0.036 0.000 0.992 544 T HN 2.570 nan 8.240 nan 0.000 0.549 545 G N 0.000 108.841 108.800 0.068 0.000 5.446 545 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 545 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 545 G CA 0.000 45.112 45.100 0.020 0.000 0.502 545 G HN 0.000 nan 8.290 nan 0.000 0.925