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 3iw4_1_A DATA FIRST_RESID 331 DATA SEQUENCE LDRVKLTDFN FLMVLGKGSF GKVMLADRKG TEELYAIKIL KKDVVIQDDD DATA SEQUENCE VECTMVEKRV LALLDKPPFL TQLHSCFQTV DRLYFVMEYV NGGDLMYHIQ DATA SEQUENCE QVGKFKEPQA VFYAAEISIG LFFLHKRGII YRDLKLDNVM LDSEGHIKIA DATA SEQUENCE DFGMCKEHMM DGVTTREFCG TPDYIAPEII AYQPYGKSVD WWAYGVLLYE DATA SEQUENCE MLAGQPPFDG EDEDELFQSI MEHNVSYPKS LSKEAVSICK GLMTKHPAKR DATA SEQUENCE LGCGPEGERD VREHAFFRRI DWEKLENREI QPPFKPKVXX XXXXXFDKFF DATA SEQUENCE TRGQPVLXPP DQLVIANIDQ SDFEGFXYVN PQFVHPILQ 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 331 L HA 0.000 nan 4.340 nan 0.000 0.249 331 L C 0.000 176.840 176.870 -0.050 0.000 1.165 331 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 331 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 332 D N 1.263 121.631 120.400 -0.054 0.000 2.690 332 D HA 0.177 4.817 4.640 -0.000 0.000 0.236 332 D C 0.801 177.117 176.300 0.028 0.000 1.218 332 D CA -0.039 53.960 54.000 -0.001 0.000 0.829 332 D CB 0.010 40.812 40.800 0.003 0.000 1.009 332 D HN 0.580 nan 8.370 nan 0.000 0.482 333 R N 0.064 120.550 120.500 -0.023 0.000 2.638 333 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 333 R C -0.324 175.935 176.300 -0.068 0.000 1.006 333 R CA 0.272 56.346 56.100 -0.042 0.000 1.088 333 R CB 0.548 30.804 30.300 -0.072 0.000 0.950 333 R HN 0.014 nan 8.270 nan 0.000 0.419 334 V N 1.030 120.875 119.914 -0.115 0.000 2.962 334 V HA 0.570 4.689 4.120 -0.000 0.000 0.313 334 V C -0.282 175.510 176.094 -0.503 0.000 1.099 334 V CA -1.087 61.067 62.300 -0.244 0.000 0.971 334 V CB 1.860 33.567 31.823 -0.193 0.000 1.028 334 V HN 0.850 nan 8.190 nan 0.000 0.430 335 K N 1.779 121.841 120.400 -0.563 0.000 2.296 335 K HA 0.592 4.912 4.320 -0.000 0.000 0.243 335 K C 0.645 176.880 176.600 -0.609 0.000 1.082 335 K CA -0.706 55.050 56.287 -0.886 0.000 0.929 335 K CB 1.073 33.281 32.500 -0.486 0.000 1.353 335 K HN 0.442 nan 8.250 nan 0.000 0.536 336 L N 1.712 122.694 121.223 -0.403 0.000 1.988 336 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 336 L C 2.082 178.907 176.870 -0.074 0.000 1.071 336 L CA 2.553 57.334 54.840 -0.098 0.000 0.744 336 L CB -1.352 40.636 42.059 -0.118 0.000 0.893 336 L HN 0.934 nan 8.230 nan 0.000 0.433 337 T N -1.070 113.394 114.554 -0.150 0.000 2.918 337 T HA -0.163 4.186 4.350 -0.000 0.000 0.271 337 T C 1.017 175.587 174.700 -0.216 0.000 1.104 337 T CA 1.188 63.191 62.100 -0.161 0.000 1.114 337 T CB -0.736 68.048 68.868 -0.141 0.000 0.855 337 T HN 0.367 nan 8.240 nan 0.000 0.518 338 D N 0.471 120.674 120.400 -0.328 0.000 2.371 338 D HA 0.143 4.782 4.640 -0.000 0.000 0.234 338 D C -0.296 175.523 176.300 -0.801 0.000 1.049 338 D CA 0.380 54.036 54.000 -0.574 0.000 0.907 338 D CB -0.332 40.016 40.800 -0.754 0.000 0.891 338 D HN 0.406 nan 8.370 nan 0.000 0.531 339 F N -0.050 119.786 119.950 -0.190 0.000 2.565 339 F HA 0.338 4.865 4.527 -0.000 0.000 0.313 339 F C 0.184 175.844 175.800 -0.234 0.000 1.091 339 F CA -1.147 56.746 58.000 -0.179 0.000 0.915 339 F CB 1.364 40.245 39.000 -0.199 0.000 1.208 339 F HN -0.419 nan 8.300 nan 0.000 0.453 340 N N 1.898 120.653 118.700 0.092 0.000 2.511 340 N HA 0.336 5.076 4.740 -0.000 0.000 0.249 340 N C -1.317 174.301 175.510 0.179 0.000 0.971 340 N CA -0.491 52.586 53.050 0.046 0.000 0.938 340 N CB 0.507 39.024 38.487 0.050 0.000 1.131 340 N HN 0.271 nan 8.380 nan 0.000 0.505 341 F N 3.872 123.868 119.950 0.077 0.000 2.504 341 F HA 0.045 4.572 4.527 -0.000 0.000 0.365 341 F C 1.317 177.131 175.800 0.024 0.000 1.140 341 F CA -0.302 57.725 58.000 0.045 0.000 1.077 341 F CB -0.390 38.634 39.000 0.040 0.000 1.106 341 F HN 0.438 nan 8.300 nan 0.000 0.578 342 L N 3.131 124.475 121.223 0.200 0.000 1.947 342 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 342 L C 0.881 177.779 176.870 0.046 0.000 1.098 342 L CA 0.929 55.823 54.840 0.090 0.000 0.767 342 L CB -0.458 41.627 42.059 0.044 0.000 0.891 342 L HN 0.457 nan 8.230 nan 0.000 0.436 343 M N -2.421 117.178 119.600 -0.002 0.000 2.846 343 M HA 0.534 5.013 4.480 -0.000 0.000 0.282 343 M C -0.912 175.347 176.300 -0.070 0.000 1.266 343 M CA -0.794 54.490 55.300 -0.027 0.000 0.766 343 M CB 1.972 34.565 32.600 -0.013 0.000 1.739 343 M HN -0.315 nan 8.290 nan 0.000 0.442 344 V N 2.112 121.992 119.914 -0.056 0.000 2.406 344 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 344 V C 0.935 177.009 176.094 -0.033 0.000 1.043 344 V CA -0.354 61.908 62.300 -0.062 0.000 0.915 344 V CB 1.066 32.867 31.823 -0.037 0.000 0.988 344 V HN 0.768 nan 8.190 nan 0.000 0.466 345 L N 4.170 125.369 121.223 -0.039 0.000 2.109 345 L HA 0.304 4.644 4.340 -0.000 0.000 0.207 345 L C 1.106 177.993 176.870 0.028 0.000 1.086 345 L CA 1.335 56.166 54.840 -0.014 0.000 0.760 345 L CB -0.204 41.839 42.059 -0.028 0.000 0.910 345 L HN 0.825 nan 8.230 nan 0.000 0.437 346 G N -0.849 107.994 108.800 0.071 0.000 2.387 346 G HA2 0.309 4.269 3.960 -0.000 0.000 0.294 346 G HA3 0.309 4.269 3.960 -0.000 0.000 0.294 346 G C -1.732 173.322 174.900 0.257 0.000 1.509 346 G CA -0.766 44.434 45.100 0.167 0.000 0.806 346 G HN -0.178 nan 8.290 nan 0.000 0.546 347 K N -0.405 120.088 120.400 0.155 0.000 2.259 347 K HA 0.830 5.149 4.320 -0.000 0.000 0.249 347 K C 0.063 176.494 176.600 -0.280 0.000 0.942 347 K CA -0.393 55.897 56.287 0.005 0.000 0.816 347 K CB 2.467 34.942 32.500 -0.041 0.000 1.155 347 K HN 1.132 nan 8.250 nan 0.000 0.428 348 G N -0.516 107.836 108.800 -0.746 0.000 2.427 348 G HA2 0.045 4.005 3.960 -0.000 0.000 0.306 348 G HA3 0.045 4.005 3.960 -0.000 0.000 0.306 348 G C 0.426 174.802 174.900 -0.873 0.000 1.280 348 G CA -0.099 44.401 45.100 -1.000 0.000 0.837 348 G HN 0.471 nan 8.290 nan 0.000 0.482 349 S N -0.555 114.758 115.700 -0.644 0.000 2.400 349 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 349 S C 2.118 176.549 174.600 -0.283 0.000 1.025 349 S CA 2.299 60.296 58.200 -0.338 0.000 0.993 349 S CB -0.787 62.303 63.200 -0.184 0.000 0.808 349 S HN 1.232 nan 8.310 nan 0.000 0.478 350 F N 1.311 121.225 119.950 -0.060 0.000 2.773 350 F HA 0.503 5.030 4.527 0.000 0.000 0.299 350 F C 1.414 177.166 175.800 -0.080 0.000 1.204 350 F CA -0.338 57.615 58.000 -0.079 0.000 1.454 350 F CB -1.112 37.835 39.000 -0.089 0.000 1.117 350 F HN 0.525 nan 8.300 nan 0.000 0.590 351 G N 1.200 109.934 108.800 -0.111 0.000 2.496 351 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.243 351 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.243 351 G C -0.806 174.134 174.900 0.067 0.000 1.176 351 G CA -0.094 44.998 45.100 -0.014 0.000 0.940 351 G HN 0.623 nan 8.290 nan 0.000 0.573 352 K N -0.130 120.338 120.400 0.114 0.000 2.413 352 K HA 0.634 4.954 4.320 -0.000 0.000 0.257 352 K C -0.780 175.881 176.600 0.101 0.000 0.946 352 K CA -0.716 55.641 56.287 0.116 0.000 0.823 352 K CB 1.819 34.324 32.500 0.008 0.000 1.109 352 K HN 0.544 nan 8.250 nan 0.000 0.427 353 V N 5.214 125.192 119.914 0.106 0.000 2.435 353 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 353 V C -0.301 175.761 176.094 -0.052 0.000 1.030 353 V CA -0.830 61.471 62.300 0.003 0.000 0.881 353 V CB 1.421 33.207 31.823 -0.063 0.000 0.983 353 V HN 0.855 nan 8.190 nan 0.000 0.445 354 M N 4.568 124.107 119.600 -0.102 0.000 2.383 354 M HA 0.590 5.069 4.480 -0.000 0.000 0.325 354 M C -1.071 175.151 176.300 -0.130 0.000 1.092 354 M CA -0.632 54.563 55.300 -0.175 0.000 0.961 354 M CB 1.703 34.060 32.600 -0.406 0.000 1.672 354 M HN 0.586 nan 8.290 nan 0.000 0.438 355 L N 4.095 125.230 121.223 -0.147 0.000 2.380 355 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 355 L C -0.874 175.973 176.870 -0.038 0.000 1.138 355 L CA 0.435 55.155 54.840 -0.199 0.000 0.832 355 L CB 0.575 42.451 42.059 -0.306 0.000 1.124 355 L HN 0.837 nan 8.230 nan 0.000 0.454 356 A N 3.193 126.027 122.820 0.024 0.000 2.610 356 A HA 0.663 4.982 4.320 -0.000 0.000 0.291 356 A C -1.836 175.888 177.584 0.234 0.000 1.086 356 A CA -0.575 51.583 52.037 0.201 0.000 0.677 356 A CB 1.218 20.436 19.000 0.363 0.000 1.278 356 A HN 0.719 nan 8.150 nan 0.000 0.414 357 D N -0.002 120.559 120.400 0.269 0.000 2.252 357 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 357 D C -0.103 176.392 176.300 0.326 0.000 1.009 357 D CA -0.672 53.484 54.000 0.261 0.000 0.870 357 D CB 0.935 41.810 40.800 0.124 0.000 1.251 357 D HN 0.538 nan 8.370 nan 0.000 0.460 358 R N 1.214 121.877 120.500 0.272 0.000 2.421 358 R HA 0.070 4.410 4.340 -0.000 0.000 0.305 358 R C 0.044 176.300 176.300 -0.074 0.000 1.039 358 R CA -0.237 55.827 56.100 -0.060 0.000 1.003 358 R CB 0.310 30.642 30.300 0.054 0.000 0.959 358 R HN 0.368 nan 8.270 nan 0.000 0.427 359 K N 2.347 122.647 120.400 -0.167 0.000 2.491 359 K HA -0.064 4.256 4.320 -0.000 0.000 0.279 359 K C 0.908 177.458 176.600 -0.082 0.000 1.026 359 K CA 1.304 57.529 56.287 -0.104 0.000 1.070 359 K CB 0.465 32.885 32.500 -0.134 0.000 0.887 359 K HN 0.953 nan 8.250 nan 0.000 0.481 360 G N 2.057 110.829 108.800 -0.046 0.000 2.199 360 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.254 360 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.254 360 G C 0.188 175.073 174.900 -0.024 0.000 0.982 360 G CA 0.499 45.576 45.100 -0.038 0.000 0.632 360 G HN 0.688 nan 8.290 nan 0.000 0.529 361 T N -2.787 111.759 114.554 -0.014 0.000 2.858 361 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 361 T C 0.608 175.319 174.700 0.017 0.000 1.052 361 T CA 0.027 62.128 62.100 0.002 0.000 1.009 361 T CB 2.130 71.004 68.868 0.010 0.000 1.241 361 T HN -0.016 nan 8.240 nan 0.000 0.542 362 E N -0.002 120.209 120.200 0.019 0.000 2.371 362 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 362 E C -0.183 176.433 176.600 0.027 0.000 1.012 362 E CA 0.211 56.625 56.400 0.024 0.000 0.860 362 E CB 0.162 29.874 29.700 0.020 0.000 0.811 362 E HN 0.603 nan 8.360 nan 0.000 0.502 363 E N 1.141 121.357 120.200 0.027 0.000 2.415 363 E HA -0.004 4.346 4.350 -0.000 0.000 0.260 363 E C -0.929 175.603 176.600 -0.114 0.000 1.016 363 E CA 0.004 56.379 56.400 -0.041 0.000 0.924 363 E CB 0.479 30.197 29.700 0.029 0.000 0.961 363 E HN -0.063 nan 8.360 nan 0.000 0.459 364 L N 4.252 125.378 121.223 -0.161 0.000 2.325 364 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 364 L C -0.904 175.817 176.870 -0.247 0.000 1.054 364 L CA -0.306 54.488 54.840 -0.077 0.000 0.804 364 L CB 0.348 42.472 42.059 0.107 0.000 1.200 364 L HN 0.482 nan 8.230 nan 0.000 0.436 365 Y N 0.614 121.028 120.300 0.189 0.000 2.553 365 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 365 Y C 0.026 175.954 175.900 0.046 0.000 1.019 365 Y CA -1.204 57.005 58.100 0.181 0.000 1.032 365 Y CB 1.884 40.419 38.460 0.125 0.000 1.284 365 Y HN 0.593 nan 8.280 nan 0.000 0.466 366 A N 2.827 125.805 122.820 0.263 0.000 2.290 366 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 366 A C -0.961 176.687 177.584 0.107 0.000 1.202 366 A CA -0.497 51.610 52.037 0.116 0.000 0.837 366 A CB 0.027 19.121 19.000 0.157 0.000 1.139 366 A HN 0.682 nan 8.150 nan 0.000 0.509 367 I N 2.584 123.178 120.570 0.040 0.000 2.410 367 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 367 I C 0.152 176.319 176.117 0.084 0.000 1.009 367 I CA -0.465 60.866 61.300 0.051 0.000 1.111 367 I CB 1.767 39.766 38.000 -0.002 0.000 1.262 367 I HN 0.668 nan 8.210 nan 0.000 0.443 368 K N 7.582 128.078 120.400 0.159 0.000 2.234 368 K HA 0.588 4.908 4.320 -0.000 0.000 0.282 368 K C -1.076 175.636 176.600 0.187 0.000 1.039 368 K CA -0.369 56.005 56.287 0.144 0.000 0.928 368 K CB 1.024 33.576 32.500 0.088 0.000 1.039 368 K HN 0.576 nan 8.250 nan 0.000 0.470 369 I N 6.000 126.615 120.570 0.074 0.000 2.389 369 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 369 I C -0.694 175.363 176.117 -0.101 0.000 0.999 369 I CA -0.828 60.437 61.300 -0.058 0.000 1.129 369 I CB 1.482 39.467 38.000 -0.025 0.000 1.288 369 I HN 0.434 nan 8.210 nan 0.000 0.444 370 L N 6.316 127.424 121.223 -0.193 0.000 2.322 370 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 370 L C -0.095 176.627 176.870 -0.246 0.000 1.014 370 L CA -0.811 53.936 54.840 -0.155 0.000 0.815 370 L CB 1.683 43.700 42.059 -0.071 0.000 1.247 370 L HN 0.453 nan 8.230 nan 0.000 0.421 371 K N 2.796 123.099 120.400 -0.161 0.000 2.315 371 K HA 0.110 4.430 4.320 -0.000 0.000 0.291 371 K C 0.728 177.238 176.600 -0.150 0.000 1.074 371 K CA -0.154 56.042 56.287 -0.152 0.000 0.936 371 K CB 0.893 33.342 32.500 -0.085 0.000 1.049 371 K HN 0.413 nan 8.250 nan 0.000 0.471 372 K N 1.806 122.060 120.400 -0.242 0.000 2.071 372 K HA -0.288 4.032 4.320 -0.000 0.000 0.217 372 K C 1.545 178.135 176.600 -0.017 0.000 1.054 372 K CA 2.350 58.481 56.287 -0.260 0.000 0.937 372 K CB 0.010 32.260 32.500 -0.415 0.000 0.719 372 K HN 0.733 nan 8.250 nan 0.000 0.454 373 D N 0.186 120.574 120.400 -0.019 0.000 2.178 373 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 373 D C 1.803 178.120 176.300 0.028 0.000 0.974 373 D CA 1.169 55.186 54.000 0.027 0.000 0.841 373 D CB -0.405 40.401 40.800 0.010 0.000 0.953 373 D HN 0.098 nan 8.370 nan 0.000 0.478 374 V N 1.016 120.932 119.914 0.004 0.000 2.270 374 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 374 V C 3.027 179.137 176.094 0.026 0.000 1.043 374 V CA 1.228 63.531 62.300 0.005 0.000 1.014 374 V CB -0.657 31.157 31.823 -0.016 0.000 0.645 374 V HN 0.086 nan 8.190 nan 0.000 0.447 375 V N 0.147 120.086 119.914 0.042 0.000 2.277 375 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 375 V C 2.160 178.307 176.094 0.087 0.000 1.067 375 V CA 2.647 64.996 62.300 0.082 0.000 1.047 375 V CB -0.499 31.414 31.823 0.151 0.000 0.649 375 V HN 0.458 nan 8.190 nan 0.000 0.447 376 I N -0.824 119.811 120.570 0.108 0.000 2.110 376 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 376 I C 2.609 178.748 176.117 0.036 0.000 1.068 376 I CA 1.779 63.119 61.300 0.068 0.000 1.333 376 I CB -0.668 37.382 38.000 0.083 0.000 1.054 376 I HN 0.277 nan 8.210 nan 0.000 0.402 377 Q N 0.554 120.373 119.800 0.031 0.000 2.197 377 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 377 Q C 1.346 177.356 176.000 0.016 0.000 0.993 377 Q CA 1.918 57.732 55.803 0.018 0.000 0.883 377 Q CB -0.231 28.515 28.738 0.013 0.000 0.916 377 Q HN 0.468 nan 8.270 nan 0.000 0.418 378 D N -0.304 120.108 120.400 0.019 0.000 2.340 378 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 378 D C -0.387 175.925 176.300 0.020 0.000 1.039 378 D CA 0.360 54.369 54.000 0.016 0.000 0.866 378 D CB 0.185 40.992 40.800 0.012 0.000 0.913 378 D HN 0.081 nan 8.370 nan 0.000 0.523 379 D N 0.522 120.935 120.400 0.021 0.000 2.746 379 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 379 D C -0.251 176.064 176.300 0.024 0.000 1.129 379 D CA 0.463 54.474 54.000 0.018 0.000 0.691 379 D CB -0.671 40.140 40.800 0.018 0.000 1.077 379 D HN 0.279 nan 8.370 nan 0.000 0.432 380 D N -0.744 119.677 120.400 0.034 0.000 2.431 380 D HA 0.084 4.724 4.640 -0.000 0.000 0.213 380 D C 2.132 178.467 176.300 0.058 0.000 1.130 380 D CA -0.109 53.920 54.000 0.048 0.000 0.834 380 D CB 0.676 41.509 40.800 0.054 0.000 0.985 380 D HN 0.130 nan 8.370 nan 0.000 0.504 381 V N 1.229 121.157 119.914 0.024 0.000 2.282 381 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 381 V C 2.577 178.675 176.094 0.007 0.000 1.057 381 V CA 1.919 64.203 62.300 -0.027 0.000 1.032 381 V CB -0.273 31.443 31.823 -0.177 0.000 0.645 381 V HN 0.155 nan 8.190 nan 0.000 0.447 382 E N 0.797 121.004 120.200 0.010 0.000 2.049 382 E HA -0.245 4.104 4.350 -0.000 0.000 0.198 382 E C 2.162 178.806 176.600 0.073 0.000 1.007 382 E CA 2.472 58.892 56.400 0.034 0.000 0.809 382 E CB -0.775 28.943 29.700 0.030 0.000 0.749 382 E HN 0.809 nan 8.360 nan 0.000 0.450 383 C N -1.140 118.208 119.300 0.080 0.000 2.500 383 C HA 0.237 4.697 4.460 -0.000 0.000 0.273 383 C C 2.537 177.611 174.990 0.139 0.000 1.428 383 C CA 0.420 59.498 59.018 0.099 0.000 1.766 383 C CB -1.125 26.664 27.740 0.082 0.000 1.817 383 C HN 0.281 nan 8.230 nan 0.000 0.543 384 T N 1.868 116.520 114.554 0.163 0.000 2.770 384 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 384 T C 1.999 176.910 174.700 0.351 0.000 1.039 384 T CA 1.621 63.880 62.100 0.264 0.000 1.142 384 T CB -0.230 68.805 68.868 0.277 0.000 0.868 384 T HN 0.364 nan 8.240 nan 0.000 0.435 385 M N 1.025 120.783 119.600 0.263 0.000 2.213 385 M HA -0.012 4.467 4.480 -0.000 0.000 0.263 385 M C 2.382 178.800 176.300 0.197 0.000 1.062 385 M CA 0.975 56.430 55.300 0.258 0.000 1.105 385 M CB -1.420 31.275 32.600 0.158 0.000 1.385 385 M HN 0.125 nan 8.290 nan 0.000 0.417 386 V N -0.049 119.956 119.914 0.152 0.000 2.379 386 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 386 V C 2.366 178.529 176.094 0.115 0.000 1.044 386 V CA 1.770 64.132 62.300 0.103 0.000 1.036 386 V CB -0.709 31.163 31.823 0.082 0.000 0.664 386 V HN 0.494 nan 8.190 nan 0.000 0.453 387 E N 0.505 120.810 120.200 0.174 0.000 2.085 387 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 387 E C 2.370 179.102 176.600 0.221 0.000 0.994 387 E CA 1.497 58.011 56.400 0.190 0.000 0.801 387 E CB -0.148 29.640 29.700 0.146 0.000 0.743 387 E HN 0.422 nan 8.360 nan 0.000 0.453 388 K N 1.000 121.604 120.400 0.340 0.000 2.057 388 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 388 K C 2.067 178.672 176.600 0.009 0.000 1.049 388 K CA 1.392 57.836 56.287 0.262 0.000 0.931 388 K CB -0.138 32.481 32.500 0.198 0.000 0.714 388 K HN 0.128 nan 8.250 nan 0.000 0.440 389 R N 0.260 120.760 120.500 0.000 0.000 2.066 389 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 389 R C 2.471 178.693 176.300 -0.130 0.000 1.131 389 R CA 1.292 57.337 56.100 -0.091 0.000 0.955 389 R CB -0.554 29.715 30.300 -0.051 0.000 0.851 389 R HN 0.003 nan 8.270 nan 0.000 0.432 390 V N 2.047 121.898 119.914 -0.105 0.000 2.282 390 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 390 V C 2.379 178.311 176.094 -0.269 0.000 1.057 390 V CA 1.819 63.997 62.300 -0.204 0.000 1.032 390 V CB -0.478 31.218 31.823 -0.211 0.000 0.645 390 V HN 0.303 nan 8.190 nan 0.000 0.447 391 L N -0.136 120.984 121.223 -0.172 0.000 2.201 391 L HA -0.100 4.239 4.340 -0.000 0.000 0.212 391 L C 2.473 179.259 176.870 -0.141 0.000 1.105 391 L CA 1.343 56.110 54.840 -0.122 0.000 0.775 391 L CB -0.616 41.485 42.059 0.070 0.000 0.913 391 L HN 0.377 nan 8.230 nan 0.000 0.440 392 A N -0.379 122.290 122.820 -0.253 0.000 2.208 392 A HA 0.133 4.452 4.320 -0.000 0.000 0.209 392 A C 1.125 178.539 177.584 -0.283 0.000 1.161 392 A CA -0.169 51.571 52.037 -0.495 0.000 0.782 392 A CB -0.355 18.069 19.000 -0.959 0.000 0.816 392 A HN 0.225 nan 8.150 nan 0.000 0.477 393 L N 0.655 121.792 121.223 -0.144 0.000 2.573 393 L HA -0.018 4.322 4.340 -0.000 0.000 0.290 393 L C -0.108 176.797 176.870 0.057 0.000 1.247 393 L CA -0.031 54.798 54.840 -0.019 0.000 0.876 393 L CB 0.144 42.237 42.059 0.056 0.000 1.123 393 L HN 0.286 nan 8.230 nan 0.000 0.505 394 L N 3.227 124.506 121.223 0.093 0.000 2.418 394 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 394 L C 0.575 177.512 176.870 0.111 0.000 1.143 394 L CA -0.254 54.642 54.840 0.093 0.000 0.809 394 L CB 0.445 42.556 42.059 0.086 0.000 1.124 394 L HN 0.651 nan 8.230 nan 0.000 0.456 395 D N -0.683 119.716 120.400 -0.002 0.000 3.090 395 D HA -0.156 4.484 4.640 -0.000 0.000 0.215 395 D C -0.214 175.821 176.300 -0.441 0.000 1.140 395 D CA 0.720 54.658 54.000 -0.103 0.000 0.937 395 D CB -0.916 39.895 40.800 0.019 0.000 1.108 395 D HN 0.602 nan 8.370 nan 0.000 0.420 396 K N 1.611 121.711 120.400 -0.500 0.000 2.472 396 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 396 K C -1.922 174.296 176.600 -0.637 0.000 1.028 396 K CA -0.735 55.034 56.287 -0.863 0.000 1.045 396 K CB 0.227 32.512 32.500 -0.359 0.000 0.902 396 K HN 0.071 nan 8.250 nan 0.000 0.478 397 P HA -0.087 nan 4.420 nan 0.000 0.270 397 P C -1.869 175.143 177.300 -0.480 0.000 1.216 397 P CA -0.969 61.842 63.100 -0.482 0.000 0.788 397 P CB -0.120 31.406 31.700 -0.292 0.000 0.883 398 P HA -0.111 nan 4.420 nan 0.000 0.225 398 P C 0.790 177.821 177.300 -0.448 0.000 1.148 398 P CA 1.360 64.093 63.100 -0.612 0.000 0.779 398 P CB -0.220 30.996 31.700 -0.806 0.000 0.780 399 F N -0.378 119.523 119.950 -0.081 0.000 2.811 399 F HA 0.182 4.709 4.527 -0.000 0.000 0.301 399 F C 1.340 177.143 175.800 0.005 0.000 1.151 399 F CA 0.037 58.015 58.000 -0.036 0.000 1.412 399 F CB -0.727 38.250 39.000 -0.037 0.000 1.113 399 F HN -0.203 nan 8.300 nan 0.000 0.579 400 L N 0.028 121.314 121.223 0.106 0.000 2.329 400 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 400 L C 0.393 177.348 176.870 0.141 0.000 1.014 400 L CA -1.197 53.747 54.840 0.174 0.000 0.814 400 L CB 1.409 43.551 42.059 0.139 0.000 1.257 400 L HN -0.045 nan 8.230 nan 0.000 0.424 401 T N -0.441 114.239 114.554 0.210 0.000 2.800 401 T HA -0.019 4.331 4.350 -0.000 0.000 0.283 401 T C 0.179 174.993 174.700 0.189 0.000 0.999 401 T CA -0.293 61.917 62.100 0.182 0.000 1.176 401 T CB 0.072 69.055 68.868 0.191 0.000 0.973 401 T HN 0.552 nan 8.240 nan 0.000 0.519 402 Q N 1.174 121.079 119.800 0.174 0.000 2.330 402 Q HA 0.242 4.582 4.340 -0.000 0.000 0.279 402 Q C -0.208 176.023 176.000 0.385 0.000 1.024 402 Q CA -0.595 55.356 55.803 0.247 0.000 0.900 402 Q CB 0.628 29.492 28.738 0.210 0.000 1.221 402 Q HN 0.638 nan 8.270 nan 0.000 0.396 403 L N 2.174 123.600 121.223 0.339 0.000 2.276 403 L HA 0.147 4.487 4.340 -0.000 0.000 0.286 403 L C 0.631 177.615 176.870 0.190 0.000 1.061 403 L CA 0.335 55.342 54.840 0.279 0.000 0.807 403 L CB 0.951 43.130 42.059 0.201 0.000 1.177 403 L HN 0.679 nan 8.230 nan 0.000 0.429 404 H N 2.771 121.694 119.070 -0.244 0.000 2.317 404 H HA 0.247 4.803 4.556 -0.000 0.000 0.304 404 H C 0.041 175.186 175.328 -0.306 0.000 1.067 404 H CA 0.970 56.514 56.048 -0.839 0.000 1.352 404 H CB 0.441 29.569 29.762 -1.057 0.000 1.398 404 H HN 0.768 nan 8.280 nan 0.000 0.510 405 S N -2.077 113.675 115.700 0.087 0.000 2.688 405 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 405 S C -1.448 173.201 174.600 0.082 0.000 1.060 405 S CA -0.791 57.485 58.200 0.127 0.000 0.844 405 S CB 0.601 63.902 63.200 0.167 0.000 1.095 405 S HN 0.283 nan 8.310 nan 0.000 0.466 406 C N 1.465 120.755 119.300 -0.016 0.000 2.667 406 C HA 1.051 5.510 4.460 -0.000 0.000 0.323 406 C C -0.810 174.223 174.990 0.072 0.000 1.214 406 C CA -0.704 58.164 59.018 -0.251 0.000 1.721 406 C CB 0.359 27.492 27.740 -1.011 0.000 2.275 406 C HN 1.053 nan 8.230 nan 0.000 0.491 407 F N -0.177 119.810 119.950 0.061 0.000 2.703 407 F HA 0.594 5.121 4.527 -0.000 0.000 0.308 407 F C -1.104 174.949 175.800 0.421 0.000 1.126 407 F CA -0.905 57.223 58.000 0.213 0.000 0.959 407 F CB 1.008 40.082 39.000 0.123 0.000 1.297 407 F HN 0.675 nan 8.300 nan 0.000 0.441 408 Q N 1.386 121.415 119.800 0.383 0.000 2.306 408 Q HA 0.649 4.989 4.340 -0.000 0.000 0.265 408 Q C -1.101 175.068 176.000 0.281 0.000 1.022 408 Q CA -0.784 55.083 55.803 0.106 0.000 0.853 408 Q CB 2.406 31.072 28.738 -0.120 0.000 1.327 408 Q HN 0.889 nan 8.270 nan 0.000 0.449 409 T N -0.508 114.195 114.554 0.249 0.000 2.888 409 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 409 T C 1.355 176.084 174.700 0.048 0.000 1.013 409 T CA 0.036 62.275 62.100 0.231 0.000 0.938 409 T CB 0.875 69.948 68.868 0.341 0.000 1.298 409 T HN 0.603 nan 8.240 nan 0.000 0.580 410 V N 0.343 120.285 119.914 0.047 0.000 2.469 410 V HA -0.015 4.105 4.120 -0.000 0.000 0.251 410 V C 1.418 177.472 176.094 -0.067 0.000 1.064 410 V CA 2.242 64.541 62.300 -0.002 0.000 1.066 410 V CB -0.935 30.899 31.823 0.018 0.000 0.667 410 V HN 0.901 nan 8.190 nan 0.000 0.461 411 D N -1.305 119.050 120.400 -0.074 0.000 2.500 411 D HA 0.231 4.871 4.640 -0.000 0.000 0.217 411 D C 0.728 176.898 176.300 -0.217 0.000 1.159 411 D CA -0.215 53.713 54.000 -0.119 0.000 0.828 411 D CB 0.236 41.005 40.800 -0.052 0.000 1.039 411 D HN 0.534 nan 8.370 nan 0.000 0.512 412 R N -0.410 119.919 120.500 -0.285 0.000 2.739 412 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 412 R C -1.205 174.688 176.300 -0.678 0.000 1.010 412 R CA -0.746 55.069 56.100 -0.475 0.000 0.897 412 R CB 2.119 32.125 30.300 -0.490 0.000 1.236 412 R HN -0.092 nan 8.270 nan 0.000 0.466 413 L N 1.827 122.573 121.223 -0.795 0.000 2.346 413 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 413 L C -1.208 175.198 176.870 -0.774 0.000 1.007 413 L CA -0.855 53.529 54.840 -0.760 0.000 0.818 413 L CB 1.188 42.822 42.059 -0.710 0.000 1.284 413 L HN 0.512 nan 8.230 nan 0.000 0.424 414 Y N 1.455 121.526 120.300 -0.382 0.000 2.361 414 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 414 Y C -0.711 174.985 175.900 -0.340 0.000 0.965 414 Y CA -0.596 57.282 58.100 -0.369 0.000 1.091 414 Y CB 1.546 39.546 38.460 -0.767 0.000 1.182 414 Y HN 0.250 nan 8.280 nan 0.000 0.450 415 F N 2.558 122.545 119.950 0.061 0.000 2.404 415 F HA 0.535 5.062 4.527 -0.000 0.000 0.354 415 F C -0.255 175.563 175.800 0.031 0.000 1.122 415 F CA -1.222 56.815 58.000 0.062 0.000 1.080 415 F CB 1.216 40.273 39.000 0.094 0.000 1.131 415 F HN 0.105 nan 8.300 nan 0.000 0.471 416 V N 5.575 125.573 119.914 0.141 0.000 2.350 416 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 416 V C 0.096 176.256 176.094 0.110 0.000 1.028 416 V CA -0.589 61.727 62.300 0.027 0.000 0.860 416 V CB 0.822 32.543 31.823 -0.169 0.000 0.990 416 V HN 0.573 nan 8.190 nan 0.000 0.453 417 M N 3.426 123.146 119.600 0.200 0.000 2.472 417 M HA 0.429 4.908 4.480 -0.000 0.000 0.331 417 M C 0.220 176.811 176.300 0.485 0.000 1.170 417 M CA -1.021 54.462 55.300 0.305 0.000 1.009 417 M CB 1.611 34.360 32.600 0.248 0.000 1.672 417 M HN 0.887 nan 8.290 nan 0.000 0.453 418 E N 1.392 121.943 120.200 0.585 0.000 2.452 418 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 418 E C -1.298 175.549 176.600 0.410 0.000 0.987 418 E CA -0.059 56.712 56.400 0.617 0.000 0.926 418 E CB 0.336 30.296 29.700 0.434 0.000 0.934 418 E HN 0.470 nan 8.360 nan 0.000 0.452 419 Y N 4.043 124.463 120.300 0.200 0.000 2.335 419 Y HA 0.354 4.904 4.550 -0.000 0.000 0.331 419 Y C -1.003 174.937 175.900 0.067 0.000 1.094 419 Y CA -0.951 57.214 58.100 0.109 0.000 1.253 419 Y CB 0.730 39.232 38.460 0.071 0.000 1.203 419 Y HN 0.400 nan 8.280 nan 0.000 0.508 420 V N 6.632 126.371 119.914 -0.292 0.000 2.815 420 V HA 0.367 4.487 4.120 -0.000 0.000 0.314 420 V C 0.032 175.829 176.094 -0.496 0.000 1.064 420 V CA -0.756 61.352 62.300 -0.320 0.000 0.952 420 V CB 1.923 33.701 31.823 -0.075 0.000 1.020 420 V HN 0.867 nan 8.190 nan 0.000 0.439 421 N N 1.579 120.082 118.700 -0.329 0.000 2.218 421 N HA 0.092 4.832 4.740 -0.000 0.000 0.224 421 N C 1.594 177.031 175.510 -0.122 0.000 1.248 421 N CA 0.868 53.734 53.050 -0.306 0.000 0.875 421 N CB 1.190 39.489 38.487 -0.313 0.000 1.165 421 N HN 0.811 nan 8.380 nan 0.000 0.485 422 G N 0.030 108.794 108.800 -0.061 0.000 2.650 422 G HA2 0.337 4.297 3.960 -0.000 0.000 0.214 422 G HA3 0.337 4.297 3.960 -0.000 0.000 0.214 422 G C 0.714 175.681 174.900 0.112 0.000 1.136 422 G CA 0.643 45.772 45.100 0.048 0.000 0.789 422 G HN 0.525 nan 8.290 nan 0.000 0.536 423 G N 0.212 108.983 108.800 -0.049 0.000 2.781 423 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.683 423 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.683 423 G C -0.577 174.266 174.900 -0.094 0.000 1.390 423 G CA -0.227 44.754 45.100 -0.200 0.000 0.850 423 G HN 0.503 nan 8.290 nan 0.000 0.557 424 D N 0.225 120.568 120.400 -0.095 0.000 2.294 424 D HA 0.374 5.014 4.640 -0.000 0.000 0.250 424 D C 1.908 178.288 176.300 0.133 0.000 1.058 424 D CA -0.648 53.371 54.000 0.031 0.000 0.950 424 D CB 1.469 42.287 40.800 0.030 0.000 1.158 424 D HN 0.337 nan 8.370 nan 0.000 0.453 425 L N 0.009 121.334 121.223 0.170 0.000 1.997 425 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 425 L C 2.638 179.639 176.870 0.218 0.000 1.074 425 L CA 1.667 56.664 54.840 0.262 0.000 0.763 425 L CB -0.500 41.675 42.059 0.192 0.000 0.890 425 L HN 0.490 nan 8.230 nan 0.000 0.434 426 M N -0.344 119.337 119.600 0.135 0.000 2.204 426 M HA -0.349 4.130 4.480 -0.000 0.000 0.255 426 M C 2.222 178.568 176.300 0.077 0.000 1.073 426 M CA 2.196 57.549 55.300 0.090 0.000 1.084 426 M CB -0.979 31.673 32.600 0.086 0.000 1.289 426 M HN 0.252 nan 8.290 nan 0.000 0.419 427 Y N -0.291 119.989 120.300 -0.034 0.000 2.081 427 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 427 Y C 2.375 178.259 175.900 -0.027 0.000 1.163 427 Y CA 2.521 60.571 58.100 -0.083 0.000 1.135 427 Y CB -0.684 37.652 38.460 -0.208 0.000 0.970 427 Y HN 0.442 nan 8.280 nan 0.000 0.498 428 H N -0.216 118.989 119.070 0.225 0.000 2.462 428 H HA -0.044 4.512 4.556 -0.000 0.000 0.292 428 H C 2.381 177.735 175.328 0.044 0.000 1.049 428 H CA 1.713 57.896 56.048 0.225 0.000 1.334 428 H CB -0.175 29.916 29.762 0.548 0.000 1.404 428 H HN 0.453 nan 8.280 nan 0.000 0.544 429 I N 0.506 121.067 120.570 -0.014 0.000 2.353 429 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 429 I C 2.273 178.239 176.117 -0.252 0.000 1.119 429 I CA 0.801 61.859 61.300 -0.403 0.000 1.417 429 I CB -0.181 37.547 38.000 -0.453 0.000 1.078 429 I HN 0.182 nan 8.210 nan 0.000 0.421 430 Q N 0.362 120.047 119.800 -0.192 0.000 2.181 430 Q HA -0.246 4.094 4.340 -0.000 0.000 0.205 430 Q C 2.202 178.077 176.000 -0.209 0.000 0.980 430 Q CA 1.151 56.839 55.803 -0.192 0.000 0.862 430 Q CB -0.089 28.536 28.738 -0.189 0.000 0.905 430 Q HN 0.464 nan 8.270 nan 0.000 0.429 431 Q N -0.364 119.289 119.800 -0.245 0.000 2.135 431 Q HA -0.122 4.217 4.340 -0.000 0.000 0.204 431 Q C 1.900 177.831 176.000 -0.115 0.000 0.981 431 Q CA 1.597 57.292 55.803 -0.181 0.000 0.856 431 Q CB -0.015 28.656 28.738 -0.111 0.000 0.902 431 Q HN 0.467 nan 8.270 nan 0.000 0.425 432 V N -5.630 114.218 119.914 -0.110 0.000 3.253 432 V HA 0.578 4.697 4.120 -0.000 0.000 0.320 432 V C 1.205 177.235 176.094 -0.108 0.000 1.442 432 V CA 0.565 62.812 62.300 -0.088 0.000 1.097 432 V CB 0.259 32.061 31.823 -0.035 0.000 1.008 432 V HN 0.280 nan 8.190 nan 0.000 0.463 433 G N 1.615 110.333 108.800 -0.138 0.000 2.855 433 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.231 433 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.231 433 G C 0.298 175.087 174.900 -0.186 0.000 1.242 433 G CA 0.986 46.004 45.100 -0.137 0.000 0.789 433 G HN 1.169 nan 8.290 nan 0.000 0.517 434 K N -0.962 119.323 120.400 -0.192 0.000 2.587 434 K HA 0.584 4.903 4.320 -0.000 0.000 0.276 434 K C -1.157 175.370 176.600 -0.121 0.000 0.956 434 K CA -1.160 54.985 56.287 -0.237 0.000 0.857 434 K CB 0.745 33.155 32.500 -0.150 0.000 1.431 434 K HN 0.108 nan 8.250 nan 0.000 0.420 435 F N 1.763 121.725 119.950 0.021 0.000 2.471 435 F HA 0.269 4.796 4.527 -0.000 0.000 0.353 435 F C 1.200 176.998 175.800 -0.005 0.000 1.113 435 F CA -0.432 57.587 58.000 0.032 0.000 1.262 435 F CB 0.531 39.596 39.000 0.109 0.000 1.146 435 F HN 0.260 nan 8.300 nan 0.000 0.578 436 K N 2.224 122.736 120.400 0.187 0.000 2.436 436 K HA -0.073 4.247 4.320 -0.000 0.000 0.275 436 K C 1.341 177.975 176.600 0.058 0.000 0.999 436 K CA 0.207 56.535 56.287 0.069 0.000 0.980 436 K CB 0.527 33.033 32.500 0.011 0.000 0.919 436 K HN 0.824 nan 8.250 nan 0.000 0.484 437 E N 4.180 124.397 120.200 0.028 0.000 2.114 437 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 437 E C -1.073 175.482 176.600 -0.074 0.000 1.008 437 E CA 1.445 57.851 56.400 0.011 0.000 0.810 437 E CB -0.347 29.349 29.700 -0.006 0.000 0.739 437 E HN 0.386 nan 8.360 nan 0.000 0.456 438 P HA -0.152 nan 4.420 nan 0.000 0.219 438 P C 1.052 178.266 177.300 -0.143 0.000 1.150 438 P CA 1.301 64.318 63.100 -0.138 0.000 0.814 438 P CB -0.056 31.571 31.700 -0.122 0.000 0.787 439 Q N -0.234 119.464 119.800 -0.171 0.000 2.046 439 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 439 Q C 2.063 177.865 176.000 -0.329 0.000 0.975 439 Q CA 1.668 57.262 55.803 -0.347 0.000 0.836 439 Q CB -0.680 27.839 28.738 -0.364 0.000 0.896 439 Q HN 0.064 nan 8.270 nan 0.000 0.428 440 A N 0.257 123.051 122.820 -0.042 0.000 1.873 440 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 440 A C 2.249 179.935 177.584 0.171 0.000 1.193 440 A CA 1.879 54.021 52.037 0.176 0.000 0.629 440 A CB -1.168 18.001 19.000 0.283 0.000 0.826 440 A HN 0.329 nan 8.150 nan 0.000 0.447 441 V N -1.058 118.889 119.914 0.054 0.000 2.370 441 V HA -0.320 3.799 4.120 -0.000 0.000 0.252 441 V C 2.289 178.472 176.094 0.148 0.000 1.068 441 V CA 2.471 64.755 62.300 -0.028 0.000 1.061 441 V CB -1.018 30.592 31.823 -0.355 0.000 0.656 441 V HN 0.660 nan 8.190 nan 0.000 0.455 442 F N -0.096 119.779 119.950 -0.125 0.000 2.084 442 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 442 F C 2.314 178.097 175.800 -0.028 0.000 1.111 442 F CA 1.649 59.554 58.000 -0.159 0.000 1.224 442 F CB -0.466 38.318 39.000 -0.360 0.000 0.991 442 F HN 0.141 nan 8.300 nan 0.000 0.471 443 Y N 0.941 121.288 120.300 0.079 0.000 2.097 443 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 443 Y C 2.756 178.657 175.900 0.001 0.000 1.152 443 Y CA 0.791 58.877 58.100 -0.024 0.000 1.136 443 Y CB -1.759 36.753 38.460 0.087 0.000 0.975 443 Y HN 0.198 nan 8.280 nan 0.000 0.498 444 A N 0.302 123.313 122.820 0.319 0.000 1.892 444 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 444 A C 2.558 180.456 177.584 0.524 0.000 1.188 444 A CA 2.568 54.846 52.037 0.402 0.000 0.631 444 A CB -1.371 17.930 19.000 0.502 0.000 0.822 444 A HN 0.432 nan 8.150 nan 0.000 0.447 445 A N -0.456 122.633 122.820 0.448 0.000 1.883 445 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 445 A C 1.974 179.500 177.584 -0.097 0.000 1.186 445 A CA 1.805 53.909 52.037 0.112 0.000 0.624 445 A CB -0.625 18.252 19.000 -0.205 0.000 0.822 445 A HN 0.661 nan 8.150 nan 0.000 0.444 446 E N -0.418 119.554 120.200 -0.381 0.000 2.051 446 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 446 E C 1.973 178.281 176.600 -0.487 0.000 0.991 446 E CA 1.321 57.251 56.400 -0.783 0.000 0.799 446 E CB -0.352 28.688 29.700 -1.100 0.000 0.748 446 E HN 0.729 nan 8.360 nan 0.000 0.449 447 I N 1.556 122.038 120.570 -0.146 0.000 2.208 447 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 447 I C 2.784 178.894 176.117 -0.013 0.000 1.097 447 I CA 1.354 62.667 61.300 0.022 0.000 1.363 447 I CB -0.545 37.573 38.000 0.196 0.000 1.051 447 I HN 0.106 nan 8.210 nan 0.000 0.413 448 S N 1.212 116.913 115.700 0.002 0.000 2.400 448 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 448 S C 1.971 176.072 174.600 -0.832 0.000 1.025 448 S CA 0.952 58.867 58.200 -0.477 0.000 0.993 448 S CB -0.627 62.335 63.200 -0.397 0.000 0.808 448 S HN 0.262 nan 8.310 nan 0.000 0.478 449 I N 3.160 123.597 120.570 -0.221 0.000 2.286 449 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 449 I C 2.722 178.906 176.117 0.112 0.000 1.115 449 I CA 0.846 62.227 61.300 0.136 0.000 1.392 449 I CB -1.401 36.828 38.000 0.382 0.000 1.065 449 I HN 0.456 nan 8.210 nan 0.000 0.418 450 G N 0.170 108.995 108.800 0.042 0.000 2.459 450 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.217 450 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.217 450 G C 1.723 176.565 174.900 -0.096 0.000 1.183 450 G CA 0.749 45.877 45.100 0.047 0.000 0.776 450 G HN 0.371 nan 8.290 nan 0.000 0.552 451 L N -0.592 120.422 121.223 -0.348 0.000 2.141 451 L HA 0.019 4.358 4.340 -0.000 0.000 0.209 451 L C 2.723 179.282 176.870 -0.517 0.000 1.094 451 L CA 0.471 54.919 54.840 -0.652 0.000 0.763 451 L CB -0.435 41.018 42.059 -1.010 0.000 0.908 451 L HN 0.074 nan 8.230 nan 0.000 0.437 452 F N -0.375 119.517 119.950 -0.096 0.000 2.134 452 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 452 F C 2.394 178.227 175.800 0.054 0.000 1.097 452 F CA 0.941 58.965 58.000 0.041 0.000 1.264 452 F CB -1.196 37.856 39.000 0.087 0.000 1.001 452 F HN 0.001 nan 8.300 nan 0.000 0.479 453 F N 0.649 120.676 119.950 0.129 0.000 2.075 453 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 453 F C 2.069 177.871 175.800 0.003 0.000 1.113 453 F CA 1.519 59.553 58.000 0.057 0.000 1.218 453 F CB -0.806 38.204 39.000 0.017 0.000 0.984 453 F HN -0.113 nan 8.300 nan 0.000 0.472 454 L N -0.609 120.485 121.223 -0.215 0.000 2.141 454 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 454 L C 2.494 179.296 176.870 -0.113 0.000 1.094 454 L CA 1.585 56.239 54.840 -0.310 0.000 0.763 454 L CB -0.849 41.091 42.059 -0.199 0.000 0.908 454 L HN 0.282 nan 8.230 nan 0.000 0.437 455 H N -0.684 118.355 119.070 -0.052 0.000 2.372 455 H HA -0.077 4.478 4.556 -0.000 0.000 0.301 455 H C 2.110 177.429 175.328 -0.014 0.000 1.065 455 H CA 0.505 56.558 56.048 0.007 0.000 1.364 455 H CB 0.256 30.093 29.762 0.126 0.000 1.406 455 H HN 0.154 nan 8.280 nan 0.000 0.521 456 K N 0.946 121.411 120.400 0.109 0.000 2.160 456 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 456 K C 1.394 177.960 176.600 -0.056 0.000 1.047 456 K CA 1.025 57.327 56.287 0.025 0.000 0.930 456 K CB -0.035 32.478 32.500 0.022 0.000 0.720 456 K HN 0.213 nan 8.250 nan 0.000 0.450 457 R N -0.303 120.100 120.500 -0.161 0.000 2.568 457 R HA 0.056 4.395 4.340 -0.000 0.000 0.288 457 R C 0.359 176.578 176.300 -0.136 0.000 1.077 457 R CA 0.253 56.236 56.100 -0.195 0.000 1.102 457 R CB 0.407 30.477 30.300 -0.384 0.000 1.278 457 R HN 0.319 nan 8.270 nan 0.000 0.560 458 G N 1.291 110.055 108.800 -0.060 0.000 2.249 458 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.273 458 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.273 458 G C 0.035 174.903 174.900 -0.054 0.000 1.036 458 G CA 0.167 45.244 45.100 -0.038 0.000 0.824 458 G HN 0.327 nan 8.290 nan 0.000 0.504 459 I N 0.226 120.779 120.570 -0.029 0.000 2.378 459 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 459 I C 0.529 176.731 176.117 0.141 0.000 0.992 459 I CA -1.010 60.290 61.300 -0.001 0.000 1.154 459 I CB 1.596 39.551 38.000 -0.075 0.000 1.315 459 I HN -0.023 nan 8.210 nan 0.000 0.448 460 I N 6.195 126.842 120.570 0.129 0.000 2.331 460 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 460 I C 0.448 176.715 176.117 0.250 0.000 0.998 460 I CA -0.219 61.194 61.300 0.189 0.000 1.267 460 I CB 1.363 39.447 38.000 0.141 0.000 1.386 460 I HN 0.632 nan 8.210 nan 0.000 0.476 461 Y N 6.736 127.107 120.300 0.119 0.000 2.184 461 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 461 Y C 1.615 177.550 175.900 0.059 0.000 1.129 461 Y CA 0.919 59.078 58.100 0.099 0.000 1.144 461 Y CB -0.042 38.456 38.460 0.063 0.000 0.995 461 Y HN 0.554 nan 8.280 nan 0.000 0.513 462 R N -0.019 120.485 120.500 0.007 0.000 4.000 462 R HA -0.257 4.082 4.340 -0.000 0.000 0.348 462 R C -0.416 175.677 176.300 -0.345 0.000 1.204 462 R CA 1.228 57.246 56.100 -0.136 0.000 0.987 462 R CB -1.779 28.499 30.300 -0.036 0.000 1.446 462 R HN 0.364 nan 8.270 nan 0.000 0.555 463 D N -0.412 119.527 120.400 -0.768 0.000 2.783 463 D HA 0.105 4.745 4.640 -0.000 0.000 0.306 463 D C -0.939 174.752 176.300 -1.015 0.000 1.633 463 D CA -0.410 53.094 54.000 -0.826 0.000 0.796 463 D CB 0.407 40.818 40.800 -0.649 0.000 1.230 463 D HN 0.015 nan 8.370 nan 0.000 0.441 464 L N 2.486 123.233 121.223 -0.793 0.000 2.534 464 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 464 L C -0.070 176.576 176.870 -0.373 0.000 1.178 464 L CA 0.877 55.526 54.840 -0.318 0.000 0.907 464 L CB -0.382 41.695 42.059 0.030 0.000 1.164 464 L HN 0.190 nan 8.230 nan 0.000 0.482 465 K N 3.196 123.368 120.400 -0.380 0.000 2.625 465 K HA 0.235 4.555 4.320 -0.000 0.000 0.284 465 K C -0.101 176.374 176.600 -0.208 0.000 0.984 465 K CA -0.922 54.949 56.287 -0.694 0.000 0.865 465 K CB 0.416 32.185 32.500 -1.218 0.000 1.468 465 K HN 0.402 nan 8.250 nan 0.000 0.407 466 L N 0.608 121.826 121.223 -0.007 0.000 2.129 466 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 466 L C 1.537 178.423 176.870 0.027 0.000 1.087 466 L CA 2.008 56.897 54.840 0.081 0.000 0.757 466 L CB -0.426 41.725 42.059 0.153 0.000 0.896 466 L HN 0.826 nan 8.230 nan 0.000 0.434 467 D N -0.408 119.981 120.400 -0.017 0.000 2.219 467 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 467 D C 1.569 177.849 176.300 -0.034 0.000 0.970 467 D CA 0.666 54.661 54.000 -0.008 0.000 0.851 467 D CB 0.111 40.907 40.800 -0.006 0.000 0.943 467 D HN 0.140 nan 8.370 nan 0.000 0.488 468 N N -0.465 118.195 118.700 -0.067 0.000 2.383 468 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 468 N C -1.094 174.387 175.510 -0.047 0.000 1.141 468 N CA 0.158 53.163 53.050 -0.076 0.000 0.851 468 N CB 0.911 39.347 38.487 -0.084 0.000 0.976 468 N HN -0.009 nan 8.380 nan 0.000 0.465 469 V N 1.351 121.255 119.914 -0.017 0.000 2.525 469 V HA 0.447 4.566 4.120 -0.000 0.000 0.299 469 V C -0.106 175.995 176.094 0.012 0.000 1.034 469 V CA -0.503 61.802 62.300 0.008 0.000 0.863 469 V CB 2.071 33.915 31.823 0.036 0.000 0.999 469 V HN -0.023 nan 8.190 nan 0.000 0.423 470 M N 4.370 123.975 119.600 0.007 0.000 2.755 470 M HA 0.683 5.163 4.480 -0.000 0.000 0.298 470 M C -1.303 175.009 176.300 0.021 0.000 1.251 470 M CA -0.753 54.555 55.300 0.014 0.000 0.817 470 M CB 2.621 35.217 32.600 -0.007 0.000 1.760 470 M HN 0.360 nan 8.290 nan 0.000 0.473 471 L N 0.936 122.181 121.223 0.037 0.000 2.334 471 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 471 L C -0.750 176.118 176.870 -0.003 0.000 1.014 471 L CA -1.082 53.770 54.840 0.021 0.000 0.815 471 L CB 1.628 43.692 42.059 0.007 0.000 1.268 471 L HN 0.679 nan 8.230 nan 0.000 0.428 472 D N -0.079 120.326 120.400 0.009 0.000 2.414 472 D HA 0.055 4.695 4.640 -0.000 0.000 0.251 472 D C 1.098 177.355 176.300 -0.070 0.000 1.252 472 D CA -0.378 53.603 54.000 -0.031 0.000 0.999 472 D CB 0.480 41.287 40.800 0.012 0.000 1.093 472 D HN 0.518 nan 8.370 nan 0.000 0.515 473 S N -0.661 114.987 115.700 -0.086 0.000 2.419 473 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 473 S C 1.186 175.719 174.600 -0.112 0.000 1.019 473 S CA 0.780 58.926 58.200 -0.090 0.000 0.982 473 S CB -0.515 62.641 63.200 -0.074 0.000 0.789 473 S HN 0.573 nan 8.310 nan 0.000 0.490 474 E N 1.193 121.335 120.200 -0.097 0.000 2.481 474 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 474 E C 1.322 177.744 176.600 -0.296 0.000 1.047 474 E CA 0.553 56.866 56.400 -0.144 0.000 0.867 474 E CB -0.525 29.146 29.700 -0.048 0.000 0.858 474 E HN 0.727 nan 8.360 nan 0.000 0.513 475 G N 1.953 110.585 108.800 -0.281 0.000 2.142 475 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 475 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 475 G C -0.128 174.682 174.900 -0.149 0.000 1.015 475 G CA -0.127 44.756 45.100 -0.362 0.000 0.716 475 G HN 0.271 nan 8.290 nan 0.000 0.508 476 H N -0.585 118.560 119.070 0.125 0.000 2.567 476 H HA 0.615 5.170 4.556 -0.000 0.000 0.345 476 H C 0.937 176.371 175.328 0.177 0.000 1.169 476 H CA -0.205 56.003 56.048 0.266 0.000 1.227 476 H CB 1.551 31.487 29.762 0.291 0.000 1.607 476 H HN 0.535 nan 8.280 nan 0.000 0.534 477 I N -0.253 120.507 120.570 0.317 0.000 2.472 477 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 477 I C -0.370 175.880 176.117 0.222 0.000 1.016 477 I CA -0.237 61.150 61.300 0.145 0.000 1.348 477 I CB 0.626 38.633 38.000 0.011 0.000 1.417 477 I HN 0.030 nan 8.210 nan 0.000 0.521 478 K N 7.335 127.814 120.400 0.132 0.000 2.426 478 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 478 K C -1.036 175.609 176.600 0.075 0.000 0.936 478 K CA -0.396 55.965 56.287 0.123 0.000 0.801 478 K CB 2.116 34.663 32.500 0.078 0.000 1.139 478 K HN 0.700 nan 8.250 nan 0.000 0.424 479 I N 2.438 123.059 120.570 0.086 0.000 2.331 479 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 479 I C 0.494 176.537 176.117 -0.124 0.000 0.998 479 I CA -0.609 60.691 61.300 -0.000 0.000 1.267 479 I CB 1.584 39.589 38.000 0.008 0.000 1.386 479 I HN 0.537 nan 8.210 nan 0.000 0.476 480 A N 4.333 127.017 122.820 -0.226 0.000 2.352 480 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 480 A C -0.243 176.977 177.584 -0.607 0.000 1.160 480 A CA -0.373 51.463 52.037 -0.334 0.000 0.933 480 A CB 0.703 19.589 19.000 -0.191 0.000 1.387 480 A HN 0.802 nan 8.150 nan 0.000 0.487 481 D N -1.754 118.373 120.400 -0.456 0.000 3.908 481 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 481 D C -0.867 175.214 176.300 -0.364 0.000 1.091 481 D CA 0.692 54.508 54.000 -0.306 0.000 1.147 481 D CB -1.174 39.524 40.800 -0.170 0.000 0.857 481 D HN 0.422 nan 8.370 nan 0.000 0.410 482 F N 0.375 120.369 119.950 0.074 0.000 2.684 482 F HA 0.338 4.864 4.527 -0.000 0.000 0.298 482 F C 2.232 178.085 175.800 0.087 0.000 1.120 482 F CA -0.009 58.064 58.000 0.123 0.000 1.332 482 F CB 0.946 39.966 39.000 0.033 0.000 0.986 482 F HN 0.367 nan 8.300 nan 0.000 0.524 483 G N 0.062 108.950 108.800 0.148 0.000 3.234 483 G HA2 0.056 4.016 3.960 -0.000 0.000 0.221 483 G HA3 0.056 4.016 3.960 -0.000 0.000 0.221 483 G C 0.758 175.715 174.900 0.094 0.000 1.229 483 G CA 0.230 45.390 45.100 0.100 0.000 0.909 483 G HN 0.423 nan 8.290 nan 0.000 0.510 484 M N -0.034 119.641 119.600 0.125 0.000 3.401 484 M HA 0.180 4.660 4.480 -0.000 0.000 0.488 484 M C -0.286 176.087 176.300 0.122 0.000 1.561 484 M CA -0.443 54.907 55.300 0.084 0.000 0.745 484 M CB 0.742 33.349 32.600 0.012 0.000 1.531 484 M HN 0.052 nan 8.290 nan 0.000 0.548 485 C N 1.466 120.874 119.300 0.180 0.000 2.580 485 C HA 0.434 4.894 4.460 -0.000 0.000 0.371 485 C C 0.613 175.671 174.990 0.112 0.000 1.308 485 C CA -0.204 58.927 59.018 0.187 0.000 2.428 485 C CB 0.669 28.525 27.740 0.194 0.000 2.529 485 C HN 0.292 nan 8.230 nan 0.000 0.657 486 K N 1.057 121.516 120.400 0.097 0.000 2.259 486 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 486 K C -0.420 176.186 176.600 0.010 0.000 0.936 486 K CA -0.184 56.138 56.287 0.057 0.000 0.810 486 K CB 0.961 33.498 32.500 0.062 0.000 1.143 486 K HN 0.831 nan 8.250 nan 0.000 0.427 487 E N 1.606 121.784 120.200 -0.037 0.000 2.320 487 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 487 E C -0.893 175.617 176.600 -0.150 0.000 0.923 487 E CA -0.932 55.356 56.400 -0.185 0.000 0.796 487 E CB 1.120 30.615 29.700 -0.342 0.000 1.262 487 E HN 0.604 nan 8.360 nan 0.000 0.428 488 H N 0.367 119.430 119.070 -0.011 0.000 2.826 488 H HA -0.106 4.450 4.556 -0.000 0.000 0.306 488 H C -0.641 174.678 175.328 -0.016 0.000 1.235 488 H CA 0.709 56.748 56.048 -0.015 0.000 1.150 488 H CB -1.277 28.477 29.762 -0.014 0.000 1.409 488 H HN 0.524 nan 8.280 nan 0.000 0.420 489 M N 0.670 120.289 119.600 0.032 0.000 3.266 489 M HA 0.234 4.714 4.480 -0.000 0.000 0.260 489 M C 0.745 177.052 176.300 0.012 0.000 1.319 489 M CA 0.206 55.516 55.300 0.016 0.000 1.412 489 M CB -0.020 32.581 32.600 0.002 0.000 1.113 489 M HN 0.103 nan 8.290 nan 0.000 0.588 490 M N -0.377 119.238 119.600 0.024 0.000 2.416 490 M HA 0.309 4.788 4.480 -0.000 0.000 0.227 490 M C 0.012 176.319 176.300 0.013 0.000 1.063 490 M CA -0.603 54.709 55.300 0.020 0.000 1.192 490 M CB -0.209 32.408 32.600 0.029 0.000 1.274 490 M HN 0.235 nan 8.290 nan 0.000 0.645 491 D N 0.393 120.801 120.400 0.013 0.000 2.451 491 D HA 0.332 4.972 4.640 -0.000 0.000 0.254 491 D C 1.053 177.357 176.300 0.006 0.000 1.204 491 D CA 2.020 56.026 54.000 0.011 0.000 0.896 491 D CB 0.084 40.890 40.800 0.010 0.000 1.136 491 D HN 0.778 nan 8.370 nan 0.000 0.499 492 G N 2.059 110.863 108.800 0.006 0.000 2.189 492 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 492 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 492 G C 0.509 175.404 174.900 -0.008 0.000 0.975 492 G CA 0.380 45.481 45.100 0.002 0.000 0.644 492 G HN 0.549 nan 8.290 nan 0.000 0.537 493 V N 1.464 121.372 119.914 -0.009 0.000 2.775 493 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 493 V C 0.823 176.888 176.094 -0.047 0.000 1.062 493 V CA 0.771 63.058 62.300 -0.021 0.000 1.063 493 V CB 1.351 33.170 31.823 -0.007 0.000 0.994 493 V HN 1.152 nan 8.190 nan 0.000 0.483 494 T N 0.063 114.567 114.554 -0.084 0.000 2.840 494 T HA 0.589 4.939 4.350 -0.000 0.000 0.317 494 T C -0.695 173.864 174.700 -0.236 0.000 1.401 494 T CA -0.443 61.557 62.100 -0.168 0.000 1.028 494 T CB 1.965 70.752 68.868 -0.134 0.000 1.317 494 T HN 0.806 nan 8.240 nan 0.000 0.495 495 T N -0.151 114.124 114.554 -0.465 0.000 2.888 495 T HA 0.636 4.985 4.350 -0.000 0.000 0.288 495 T C -0.145 174.236 174.700 -0.532 0.000 1.063 495 T CA -0.829 61.022 62.100 -0.415 0.000 1.010 495 T CB 1.701 70.368 68.868 -0.335 0.000 1.214 495 T HN 0.713 nan 8.240 nan 0.000 0.533 496 R N 0.512 120.895 120.500 -0.194 0.000 2.596 496 R HA 0.261 4.601 4.340 -0.000 0.000 0.369 496 R C -0.030 176.406 176.300 0.227 0.000 1.042 496 R CA -0.250 55.870 56.100 0.033 0.000 1.120 496 R CB 0.543 30.917 30.300 0.122 0.000 1.353 496 R HN 0.584 nan 8.270 nan 0.000 0.564 497 E N 1.570 121.873 120.200 0.172 0.000 2.265 497 E HA -0.037 4.313 4.350 -0.000 0.000 0.272 497 E C -0.981 175.776 176.600 0.260 0.000 1.067 497 E CA -0.249 56.286 56.400 0.224 0.000 0.900 497 E CB 0.422 30.208 29.700 0.143 0.000 1.017 497 E HN 0.008 nan 8.360 nan 0.000 0.431 498 F N 6.220 126.221 119.950 0.084 0.000 2.543 498 F HA 0.171 4.698 4.527 -0.000 0.000 0.375 498 F C 0.013 175.802 175.800 -0.018 0.000 1.075 498 F CA -0.033 57.926 58.000 -0.068 0.000 1.225 498 F CB 0.054 39.009 39.000 -0.074 0.000 1.099 498 F HN 0.605 nan 8.300 nan 0.000 0.561 499 C N 3.363 122.155 119.300 -0.847 0.000 3.176 499 C HA 0.899 5.359 4.460 -0.000 0.000 0.343 499 C C -0.330 174.334 174.990 -0.543 0.000 1.332 499 C CA -0.477 58.196 59.018 -0.576 0.000 1.200 499 C CB 1.098 28.720 27.740 -0.197 0.000 1.440 499 C HN 1.912 nan 8.230 nan 0.000 0.458 500 G N 0.544 109.145 108.800 -0.332 0.000 2.440 500 G HA2 0.437 4.397 3.960 -0.000 0.000 0.684 500 G HA3 0.437 4.397 3.960 -0.000 0.000 0.684 500 G C -0.780 174.040 174.900 -0.133 0.000 1.309 500 G CA -0.250 44.711 45.100 -0.233 0.000 0.931 500 G HN 1.644 nan 8.290 nan 0.000 0.612 501 T N 3.249 117.757 114.554 -0.076 0.000 2.799 501 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 501 T C -0.886 173.915 174.700 0.169 0.000 0.947 501 T CA -0.062 62.061 62.100 0.039 0.000 1.141 501 T CB 1.401 70.285 68.868 0.027 0.000 0.891 501 T HN 0.338 nan 8.240 nan 0.000 0.533 502 P HA -0.145 nan 4.420 nan 0.000 0.218 502 P C 0.854 178.319 177.300 0.276 0.000 1.154 502 P CA 1.179 64.443 63.100 0.273 0.000 0.872 502 P CB 0.131 31.930 31.700 0.164 0.000 0.790 503 D N -3.008 117.532 120.400 0.233 0.000 2.310 503 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 503 D C 1.035 177.389 176.300 0.091 0.000 0.965 503 D CA 0.919 54.999 54.000 0.134 0.000 0.879 503 D CB -0.406 40.401 40.800 0.013 0.000 0.921 503 D HN 0.327 nan 8.370 nan 0.000 0.510 504 Y N -0.027 120.358 120.300 0.142 0.000 2.449 504 Y HA 0.277 4.826 4.550 -0.000 0.000 0.254 504 Y C 0.654 176.691 175.900 0.228 0.000 1.140 504 Y CA -0.425 57.779 58.100 0.174 0.000 1.272 504 Y CB 0.138 38.642 38.460 0.074 0.000 1.114 504 Y HN -0.107 nan 8.280 nan 0.000 0.525 505 I N 1.573 122.265 120.570 0.204 0.000 2.587 505 I HA 0.082 4.251 4.170 -0.000 0.000 0.284 505 I C 0.790 176.694 176.117 -0.354 0.000 1.134 505 I CA -0.411 60.830 61.300 -0.098 0.000 1.410 505 I CB 0.208 38.073 38.000 -0.225 0.000 1.392 505 I HN 0.084 nan 8.210 nan 0.000 0.545 506 A N 9.222 131.636 122.820 -0.676 0.000 2.406 506 A HA 0.239 4.559 4.320 -0.000 0.000 0.243 506 A C -1.478 175.464 177.584 -1.070 0.000 1.082 506 A CA -0.971 50.200 52.037 -1.444 0.000 0.786 506 A CB -0.196 18.273 19.000 -0.885 0.000 1.029 506 A HN 0.540 nan 8.150 nan 0.000 0.495 507 P HA -0.201 nan 4.420 nan 0.000 0.216 507 P C 1.363 178.359 177.300 -0.507 0.000 1.150 507 P CA 1.686 64.352 63.100 -0.724 0.000 0.837 507 P CB 0.069 31.381 31.700 -0.647 0.000 0.786 508 E N 0.233 120.158 120.200 -0.458 0.000 2.077 508 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 508 E C 2.012 178.450 176.600 -0.271 0.000 0.989 508 E CA 1.235 57.474 56.400 -0.268 0.000 0.800 508 E CB -1.334 28.280 29.700 -0.143 0.000 0.746 508 E HN 0.261 nan 8.360 nan 0.000 0.452 509 I N 1.394 121.690 120.570 -0.457 0.000 2.127 509 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 509 I C 2.836 178.656 176.117 -0.494 0.000 1.075 509 I CA 1.328 62.332 61.300 -0.492 0.000 1.334 509 I CB -0.389 37.218 38.000 -0.654 0.000 1.040 509 I HN 0.015 nan 8.210 nan 0.000 0.405 510 I N 0.965 121.220 120.570 -0.525 0.000 2.194 510 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 510 I C 2.426 178.375 176.117 -0.279 0.000 1.093 510 I CA 1.506 62.498 61.300 -0.514 0.000 1.355 510 I CB -0.459 37.144 38.000 -0.662 0.000 1.046 510 I HN 0.218 nan 8.210 nan 0.000 0.413 511 A N -0.883 121.822 122.820 -0.191 0.000 2.238 511 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 511 A C 0.715 178.404 177.584 0.176 0.000 1.177 511 A CA -0.240 51.798 52.037 0.001 0.000 0.804 511 A CB -0.828 18.144 19.000 -0.048 0.000 0.823 511 A HN 0.556 nan 8.150 nan 0.000 0.482 512 Y N -0.960 119.337 120.300 -0.006 0.000 3.305 512 Y HA -0.245 4.305 4.550 -0.000 0.000 0.214 512 Y C 0.506 176.436 175.900 0.048 0.000 1.185 512 Y CA 0.498 58.631 58.100 0.054 0.000 1.326 512 Y CB -2.063 36.421 38.460 0.039 0.000 1.367 512 Y HN 0.401 nan 8.280 nan 0.000 0.588 513 Q N 0.756 120.632 119.800 0.126 0.000 2.314 513 Q HA 0.256 4.596 4.340 -0.000 0.000 0.258 513 Q C -1.987 174.097 176.000 0.140 0.000 0.954 513 Q CA -2.121 53.744 55.803 0.102 0.000 0.890 513 Q CB 0.564 29.334 28.738 0.054 0.000 1.210 513 Q HN 0.086 nan 8.270 nan 0.000 0.410 514 P HA -0.016 nan 4.420 nan 0.000 0.265 514 P C -1.144 176.194 177.300 0.063 0.000 1.193 514 P CA 0.390 63.502 63.100 0.021 0.000 0.765 514 P CB 0.128 31.821 31.700 -0.012 0.000 0.823 515 Y N 0.514 120.808 120.300 -0.010 0.000 2.615 515 Y HA 0.855 5.405 4.550 -0.000 0.000 0.341 515 Y C 0.106 175.998 175.900 -0.014 0.000 1.089 515 Y CA -1.060 57.029 58.100 -0.020 0.000 1.049 515 Y CB 0.687 39.117 38.460 -0.050 0.000 1.296 515 Y HN 0.504 nan 8.280 nan 0.000 0.470 516 G N 0.733 109.681 108.800 0.246 0.000 3.291 516 G HA2 0.238 4.198 3.960 -0.000 0.000 0.173 516 G HA3 0.238 4.198 3.960 -0.000 0.000 0.173 516 G C -0.210 174.785 174.900 0.159 0.000 1.099 516 G CA -0.539 44.641 45.100 0.133 0.000 0.794 516 G HN 0.868 nan 8.290 nan 0.000 0.651 517 K N 0.031 120.432 120.400 0.001 0.000 2.519 517 K HA -0.031 4.289 4.320 -0.000 0.000 0.196 517 K C 2.100 178.706 176.600 0.010 0.000 1.041 517 K CA 2.030 58.206 56.287 -0.185 0.000 0.954 517 K CB -0.127 32.009 32.500 -0.607 0.000 0.774 517 K HN 0.312 nan 8.250 nan 0.000 0.480 518 S N 1.273 117.065 115.700 0.153 0.000 2.400 518 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 518 S C 2.145 176.880 174.600 0.225 0.000 1.025 518 S CA 1.183 59.536 58.200 0.255 0.000 0.993 518 S CB -0.999 62.316 63.200 0.192 0.000 0.808 518 S HN 0.370 nan 8.310 nan 0.000 0.478 519 V N -0.145 119.819 119.914 0.083 0.000 2.515 519 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 519 V C 1.981 178.142 176.094 0.111 0.000 1.058 519 V CA 2.024 64.326 62.300 0.002 0.000 1.064 519 V CB -0.997 30.672 31.823 -0.256 0.000 0.675 519 V HN 0.232 nan 8.190 nan 0.000 0.461 520 D N -0.415 120.018 120.400 0.055 0.000 2.224 520 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 520 D C 1.777 178.079 176.300 0.003 0.000 0.965 520 D CA 1.437 55.431 54.000 -0.010 0.000 0.852 520 D CB -0.210 40.566 40.800 -0.040 0.000 0.947 520 D HN 0.732 nan 8.370 nan 0.000 0.494 521 W N 0.154 121.624 121.300 0.283 0.000 2.523 521 W HA 0.005 4.665 4.660 -0.000 0.000 0.278 521 W C 2.354 179.068 176.519 0.326 0.000 1.236 521 W CA -0.417 57.089 57.345 0.269 0.000 1.306 521 W CB -0.328 29.252 29.460 0.199 0.000 1.101 521 W HN 0.028 nan 8.180 nan 0.000 0.577 522 W N 1.458 122.965 121.300 0.345 0.000 2.333 522 W HA -0.259 4.401 4.660 -0.000 0.000 0.316 522 W C 2.015 178.675 176.519 0.235 0.000 1.215 522 W CA 2.496 59.980 57.345 0.230 0.000 1.278 522 W CB -0.811 28.712 29.460 0.105 0.000 1.154 522 W HN -0.101 nan 8.180 nan 0.000 0.486 523 A N -0.392 122.682 122.820 0.423 0.000 1.969 523 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 523 A C 1.821 179.587 177.584 0.303 0.000 1.169 523 A CA 1.611 53.858 52.037 0.351 0.000 0.635 523 A CB -1.592 17.603 19.000 0.324 0.000 0.810 523 A HN 0.546 nan 8.150 nan 0.000 0.445 524 Y N 0.848 121.262 120.300 0.191 0.000 2.181 524 Y HA -0.078 4.471 4.550 -0.000 0.000 0.288 524 Y C 2.424 178.420 175.900 0.160 0.000 1.146 524 Y CA 1.489 59.710 58.100 0.203 0.000 1.164 524 Y CB -0.729 37.912 38.460 0.303 0.000 0.982 524 Y HN 0.239 nan 8.280 nan 0.000 0.515 525 G N -0.386 108.552 108.800 0.230 0.000 2.446 525 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 525 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 525 G C 1.696 176.529 174.900 -0.112 0.000 1.168 525 G CA 1.548 46.645 45.100 -0.004 0.000 0.771 525 G HN 0.369 nan 8.290 nan 0.000 0.551 526 V N 0.922 120.729 119.914 -0.177 0.000 2.490 526 V HA -0.101 4.018 4.120 -0.000 0.000 0.250 526 V C 2.647 178.691 176.094 -0.085 0.000 1.061 526 V CA 1.671 63.846 62.300 -0.208 0.000 1.064 526 V CB -0.253 31.371 31.823 -0.332 0.000 0.670 526 V HN 0.455 nan 8.190 nan 0.000 0.461 527 L N -1.214 120.025 121.223 0.027 0.000 2.179 527 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 527 L C 2.231 179.120 176.870 0.032 0.000 1.096 527 L CA 1.325 56.234 54.840 0.116 0.000 0.779 527 L CB -0.177 42.009 42.059 0.212 0.000 0.922 527 L HN 0.202 nan 8.230 nan 0.000 0.443 528 L N -0.861 120.319 121.223 -0.071 0.000 2.027 528 L HA -0.246 4.094 4.340 -0.000 0.000 0.206 528 L C 2.587 179.440 176.870 -0.028 0.000 1.074 528 L CA 1.865 56.644 54.840 -0.101 0.000 0.745 528 L CB -0.492 41.414 42.059 -0.255 0.000 0.898 528 L HN 0.414 nan 8.230 nan 0.000 0.433 529 Y N 1.233 121.453 120.300 -0.134 0.000 2.097 529 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 529 Y C 2.518 178.356 175.900 -0.104 0.000 1.152 529 Y CA 2.203 60.226 58.100 -0.128 0.000 1.136 529 Y CB -0.158 38.178 38.460 -0.207 0.000 0.975 529 Y HN 0.243 nan 8.280 nan 0.000 0.498 530 E N -0.337 119.898 120.200 0.059 0.000 2.118 530 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 530 E C 2.236 178.780 176.600 -0.094 0.000 0.992 530 E CA 1.637 58.027 56.400 -0.017 0.000 0.804 530 E CB -0.259 29.456 29.700 0.025 0.000 0.741 530 E HN 0.576 nan 8.360 nan 0.000 0.458 531 M N 0.109 119.696 119.600 -0.021 0.000 2.117 531 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 531 M C 2.177 178.463 176.300 -0.023 0.000 1.065 531 M CA 1.373 56.696 55.300 0.038 0.000 1.114 531 M CB -0.144 32.634 32.600 0.296 0.000 1.361 531 M HN 0.145 nan 8.290 nan 0.000 0.408 532 L N -1.149 120.025 121.223 -0.081 0.000 2.162 532 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 532 L C 2.460 179.197 176.870 -0.222 0.000 1.086 532 L CA 0.884 55.659 54.840 -0.109 0.000 0.778 532 L CB -0.458 41.532 42.059 -0.116 0.000 0.928 532 L HN 0.211 nan 8.230 nan 0.000 0.446 533 A N -1.185 121.396 122.820 -0.398 0.000 2.197 533 A HA 0.395 4.715 4.320 -0.000 0.000 0.210 533 A C 1.796 179.237 177.584 -0.238 0.000 1.180 533 A CA 0.671 52.471 52.037 -0.395 0.000 0.846 533 A CB 0.029 18.576 19.000 -0.756 0.000 0.884 533 A HN 0.427 nan 8.150 nan 0.000 0.487 534 G N -1.565 107.108 108.800 -0.212 0.000 2.184 534 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.264 534 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.264 534 G C 0.096 174.939 174.900 -0.096 0.000 0.975 534 G CA 0.673 45.681 45.100 -0.154 0.000 0.642 534 G HN 0.551 nan 8.290 nan 0.000 0.536 535 Q N -0.350 119.409 119.800 -0.067 0.000 2.458 535 Q HA 0.569 4.909 4.340 -0.000 0.000 0.282 535 Q C -2.779 173.285 176.000 0.106 0.000 1.106 535 Q CA -1.809 54.002 55.803 0.013 0.000 0.814 535 Q CB 2.140 30.899 28.738 0.034 0.000 1.425 535 Q HN 0.175 nan 8.270 nan 0.000 0.437 536 P HA 0.210 nan 4.420 nan 0.000 0.276 536 P C -1.970 175.253 177.300 -0.128 0.000 1.244 536 P CA -1.244 61.854 63.100 -0.002 0.000 0.801 536 P CB 0.217 31.890 31.700 -0.045 0.000 1.006 537 P HA 0.041 nan 4.420 nan 0.000 0.225 537 P C -0.474 176.205 177.300 -1.036 0.000 1.156 537 P CA 1.234 63.556 63.100 -1.295 0.000 0.787 537 P CB 0.093 30.883 31.700 -1.517 0.000 0.802 538 F N -0.137 119.682 119.950 -0.219 0.000 2.561 538 F HA 0.308 4.835 4.527 -0.000 0.000 0.313 538 F C 0.055 175.807 175.800 -0.080 0.000 1.126 538 F CA -1.183 56.753 58.000 -0.107 0.000 0.918 538 F CB 1.356 40.339 39.000 -0.029 0.000 1.199 538 F HN -0.348 nan 8.300 nan 0.000 0.444 539 D N 1.540 121.993 120.400 0.089 0.000 2.193 539 D HA 0.646 5.286 4.640 -0.000 0.000 0.249 539 D C -0.014 176.301 176.300 0.025 0.000 1.034 539 D CA -0.335 53.675 54.000 0.017 0.000 0.902 539 D CB 2.023 42.794 40.800 -0.048 0.000 1.182 539 D HN 0.802 nan 8.370 nan 0.000 0.436 540 G N 0.483 109.282 108.800 -0.000 0.000 2.617 540 G HA2 0.143 4.103 3.960 -0.000 0.000 0.305 540 G HA3 0.143 4.103 3.960 -0.000 0.000 0.305 540 G C 0.123 175.003 174.900 -0.034 0.000 1.436 540 G CA -0.588 44.501 45.100 -0.019 0.000 1.036 540 G HN 0.284 nan 8.290 nan 0.000 0.589 541 E N -0.040 120.138 120.200 -0.036 0.000 2.333 541 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 541 E C 0.757 177.329 176.600 -0.047 0.000 1.007 541 E CA 1.669 58.047 56.400 -0.036 0.000 0.845 541 E CB 0.235 29.916 29.700 -0.031 0.000 0.766 541 E HN 0.723 nan 8.360 nan 0.000 0.507 542 D N -2.485 117.875 120.400 -0.067 0.000 2.768 542 D HA 0.016 4.655 4.640 -0.000 0.000 0.327 542 D C 0.402 176.606 176.300 -0.160 0.000 1.302 542 D CA -0.678 53.266 54.000 -0.093 0.000 0.897 542 D CB 0.193 40.946 40.800 -0.079 0.000 1.420 542 D HN -0.185 nan 8.370 nan 0.000 0.494 543 E N -0.617 119.447 120.200 -0.227 0.000 2.038 543 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 543 E C 0.757 177.031 176.600 -0.544 0.000 1.000 543 E CA 1.844 57.964 56.400 -0.467 0.000 0.803 543 E CB -0.017 29.401 29.700 -0.470 0.000 0.750 543 E HN 0.410 nan 8.360 nan 0.000 0.448 544 D N 0.091 120.323 120.400 -0.281 0.000 2.144 544 D HA -0.181 4.458 4.640 -0.000 0.000 0.199 544 D C 1.738 178.004 176.300 -0.057 0.000 0.984 544 D CA 0.932 54.856 54.000 -0.127 0.000 0.834 544 D CB -0.234 40.540 40.800 -0.042 0.000 0.955 544 D HN 0.332 nan 8.370 nan 0.000 0.465 545 E N -0.156 119.998 120.200 -0.076 0.000 2.107 545 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 545 E C 2.073 178.663 176.600 -0.017 0.000 0.982 545 E CA 0.192 56.572 56.400 -0.033 0.000 0.809 545 E CB 0.014 29.690 29.700 -0.039 0.000 0.756 545 E HN 0.079 nan 8.360 nan 0.000 0.459 546 L N 0.421 121.604 121.223 -0.068 0.000 2.017 546 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 546 L C 1.943 178.868 176.870 0.091 0.000 1.073 546 L CA 1.699 56.528 54.840 -0.018 0.000 0.745 546 L CB -0.672 41.331 42.059 -0.094 0.000 0.894 546 L HN 0.100 nan 8.230 nan 0.000 0.432 547 F N 0.300 120.225 119.950 -0.041 0.000 2.075 547 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 547 F C 2.793 178.541 175.800 -0.087 0.000 1.113 547 F CA 1.607 59.560 58.000 -0.078 0.000 1.218 547 F CB -1.479 37.496 39.000 -0.041 0.000 0.984 547 F HN 0.321 nan 8.300 nan 0.000 0.472 548 Q N -0.210 119.691 119.800 0.168 0.000 2.197 548 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 548 Q C 2.412 178.452 176.000 0.067 0.000 0.993 548 Q CA 2.357 58.211 55.803 0.084 0.000 0.883 548 Q CB -0.330 28.445 28.738 0.062 0.000 0.916 548 Q HN 0.362 nan 8.270 nan 0.000 0.418 549 S N -0.552 115.192 115.700 0.074 0.000 2.414 549 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 549 S C 1.827 176.464 174.600 0.061 0.000 1.022 549 S CA 0.449 58.724 58.200 0.124 0.000 0.958 549 S CB -0.089 63.199 63.200 0.146 0.000 0.797 549 S HN 0.449 nan 8.310 nan 0.000 0.493 550 I N 0.527 120.968 120.570 -0.214 0.000 2.546 550 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 550 I C 2.250 178.182 176.117 -0.308 0.000 1.163 550 I CA 0.946 61.854 61.300 -0.653 0.000 1.457 550 I CB -0.081 37.612 38.000 -0.511 0.000 1.092 550 I HN 0.371 nan 8.210 nan 0.000 0.434 551 M N -0.269 119.238 119.600 -0.154 0.000 2.476 551 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 551 M C 1.555 177.837 176.300 -0.029 0.000 1.111 551 M CA 1.688 56.915 55.300 -0.123 0.000 1.127 551 M CB 0.088 32.633 32.600 -0.093 0.000 1.376 551 M HN 0.048 nan 8.290 nan 0.000 0.465 552 E N -2.693 117.539 120.200 0.053 0.000 2.444 552 E HA 0.096 4.446 4.350 -0.000 0.000 0.209 552 E C 0.130 176.839 176.600 0.181 0.000 0.806 552 E CA -0.095 56.364 56.400 0.098 0.000 1.240 552 E CB 0.355 30.110 29.700 0.092 0.000 1.238 552 E HN 0.342 nan 8.360 nan 0.000 0.591 553 H N 1.386 120.547 119.070 0.152 0.000 2.610 553 H HA 0.228 4.784 4.556 -0.000 0.000 0.336 553 H C -0.669 174.805 175.328 0.243 0.000 1.087 553 H CA -0.219 55.944 56.048 0.191 0.000 1.405 553 H CB 0.751 30.643 29.762 0.216 0.000 1.460 553 H HN -0.091 nan 8.280 nan 0.000 0.538 554 N N 3.247 121.703 118.700 -0.406 0.000 2.419 554 N HA 0.083 4.822 4.740 -0.000 0.000 0.264 554 N C -0.608 174.644 175.510 -0.430 0.000 1.031 554 N CA -0.371 52.526 53.050 -0.255 0.000 0.951 554 N CB 1.252 39.634 38.487 -0.174 0.000 1.101 554 N HN 0.286 nan 8.380 nan 0.000 0.488 555 V N 1.551 121.300 119.914 -0.274 0.000 2.720 555 V HA -0.071 4.048 4.120 -0.000 0.000 0.307 555 V C 0.774 176.626 176.094 -0.404 0.000 1.071 555 V CA 0.488 62.462 62.300 -0.543 0.000 1.199 555 V CB 0.792 32.047 31.823 -0.945 0.000 0.900 555 V HN 0.617 nan 8.190 nan 0.000 0.494 556 S N 4.597 120.095 115.700 -0.336 0.000 2.474 556 S HA 0.510 4.979 4.470 -0.000 0.000 0.320 556 S C -0.838 173.698 174.600 -0.107 0.000 1.067 556 S CA -0.567 57.575 58.200 -0.097 0.000 1.127 556 S CB -0.151 63.063 63.200 0.024 0.000 0.971 556 S HN 0.459 nan 8.310 nan 0.000 0.472 557 Y N 4.113 124.433 120.300 0.035 0.000 2.336 557 Y HA 0.356 4.906 4.550 -0.000 0.000 0.335 557 Y C -1.585 174.332 175.900 0.029 0.000 1.046 557 Y CA -2.181 55.959 58.100 0.067 0.000 1.198 557 Y CB -0.207 38.283 38.460 0.050 0.000 1.182 557 Y HN 0.509 nan 8.280 nan 0.000 0.502 558 P HA -0.066 nan 4.420 nan 0.000 0.264 558 P C 0.526 177.865 177.300 0.065 0.000 1.179 558 P CA -0.104 63.031 63.100 0.059 0.000 0.763 558 P CB 0.848 32.548 31.700 0.000 0.000 0.806 559 K N 0.930 121.355 120.400 0.042 0.000 2.074 559 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 559 K C 1.294 177.907 176.600 0.022 0.000 1.048 559 K CA 2.063 58.369 56.287 0.032 0.000 0.926 559 K CB -1.108 31.404 32.500 0.021 0.000 0.713 559 K HN 0.502 nan 8.250 nan 0.000 0.444 560 S N 0.739 116.446 115.700 0.012 0.000 2.727 560 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 560 S C 0.458 175.063 174.600 0.009 0.000 0.963 560 S CA -0.144 58.059 58.200 0.004 0.000 0.950 560 S CB -0.265 62.932 63.200 -0.006 0.000 0.779 560 S HN 0.048 nan 8.310 nan 0.000 0.532 561 L N 3.605 124.840 121.223 0.020 0.000 2.265 561 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 561 L C 0.666 177.554 176.870 0.030 0.000 1.058 561 L CA -0.303 54.555 54.840 0.029 0.000 0.809 561 L CB 0.861 42.949 42.059 0.048 0.000 1.179 561 L HN 0.368 nan 8.230 nan 0.000 0.429 562 S N 3.488 119.210 115.700 0.038 0.000 2.554 562 S HA -0.063 4.407 4.470 -0.000 0.000 0.290 562 S C 1.438 176.063 174.600 0.042 0.000 1.309 562 S CA 0.147 58.370 58.200 0.038 0.000 1.047 562 S CB 0.252 63.479 63.200 0.045 0.000 0.828 562 S HN 0.738 nan 8.310 nan 0.000 0.509 563 K N 1.802 122.218 120.400 0.027 0.000 2.097 563 K HA -0.273 4.046 4.320 -0.000 0.000 0.214 563 K C 1.855 178.489 176.600 0.058 0.000 1.052 563 K CA 2.512 58.810 56.287 0.019 0.000 0.932 563 K CB -0.312 32.196 32.500 0.013 0.000 0.716 563 K HN 0.811 nan 8.250 nan 0.000 0.455 564 E N -0.359 119.915 120.200 0.123 0.000 2.106 564 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 564 E C 1.741 178.549 176.600 0.347 0.000 0.984 564 E CA 1.107 57.670 56.400 0.272 0.000 0.806 564 E CB -0.145 29.730 29.700 0.291 0.000 0.750 564 E HN 0.429 nan 8.360 nan 0.000 0.458 565 A N 0.435 123.428 122.820 0.288 0.000 1.883 565 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 565 A C 2.395 179.923 177.584 -0.093 0.000 1.186 565 A CA 1.616 53.733 52.037 0.133 0.000 0.624 565 A CB -0.717 18.388 19.000 0.176 0.000 0.822 565 A HN 0.166 nan 8.150 nan 0.000 0.444 566 V N -0.416 119.439 119.914 -0.097 0.000 2.667 566 V HA -0.143 3.976 4.120 -0.000 0.000 0.252 566 V C 2.682 178.576 176.094 -0.333 0.000 1.065 566 V CA 2.015 64.108 62.300 -0.344 0.000 1.083 566 V CB -0.564 31.045 31.823 -0.356 0.000 0.692 566 V HN 0.662 nan 8.190 nan 0.000 0.468 567 S N -0.109 115.530 115.700 -0.101 0.000 2.345 567 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 567 S C 2.028 176.581 174.600 -0.077 0.000 1.031 567 S CA 1.432 59.645 58.200 0.022 0.000 0.984 567 S CB -0.228 63.125 63.200 0.256 0.000 0.874 567 S HN 0.506 nan 8.310 nan 0.000 0.451 568 I N 0.935 121.302 120.570 -0.337 0.000 2.361 568 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 568 I C 2.123 178.042 176.117 -0.330 0.000 1.133 568 I CA 1.057 61.938 61.300 -0.699 0.000 1.413 568 I CB -0.253 37.111 38.000 -1.060 0.000 1.073 568 I HN 0.447 nan 8.210 nan 0.000 0.424 569 C N 0.894 120.047 119.300 -0.244 0.000 2.432 569 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 569 C C 2.629 177.629 174.990 0.016 0.000 1.249 569 C CA 0.872 59.867 59.018 -0.038 0.000 1.725 569 C CB -0.990 26.898 27.740 0.247 0.000 2.028 569 C HN 0.444 nan 8.230 nan 0.000 0.477 570 K N 0.493 120.863 120.400 -0.050 0.000 2.097 570 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 570 K C 2.234 178.855 176.600 0.034 0.000 1.050 570 K CA 1.504 57.803 56.287 0.020 0.000 0.938 570 K CB -0.527 31.947 32.500 -0.044 0.000 0.718 570 K HN 0.604 nan 8.250 nan 0.000 0.442 571 G N 1.731 110.526 108.800 -0.009 0.000 2.459 571 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 571 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 571 G C 1.502 176.431 174.900 0.048 0.000 1.183 571 G CA 0.700 45.809 45.100 0.015 0.000 0.776 571 G HN 0.099 nan 8.290 nan 0.000 0.552 572 L N -0.359 120.881 121.223 0.027 0.000 2.162 572 L HA 0.247 4.587 4.340 -0.000 0.000 0.205 572 L C 2.021 178.928 176.870 0.061 0.000 1.086 572 L CA 0.499 55.400 54.840 0.101 0.000 0.778 572 L CB -0.064 42.085 42.059 0.149 0.000 0.928 572 L HN 0.159 nan 8.230 nan 0.000 0.446 573 M N -0.190 119.352 119.600 -0.096 0.000 3.242 573 M HA 0.135 4.615 4.480 -0.000 0.000 0.250 573 M C -0.221 176.190 176.300 0.185 0.000 1.239 573 M CA -0.031 55.040 55.300 -0.381 0.000 1.205 573 M CB -0.015 32.147 32.600 -0.731 0.000 1.189 573 M HN -0.063 nan 8.290 nan 0.000 0.531 574 T N 0.969 115.724 114.554 0.335 0.000 2.794 574 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 574 T C 1.294 176.261 174.700 0.445 0.000 0.949 574 T CA -0.186 62.119 62.100 0.341 0.000 1.101 574 T CB 1.268 70.280 68.868 0.240 0.000 0.905 574 T HN 0.438 nan 8.240 nan 0.000 0.516 575 K N 2.057 122.640 120.400 0.305 0.000 2.057 575 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 575 K C 0.190 176.720 176.600 -0.116 0.000 1.049 575 K CA 1.229 57.541 56.287 0.041 0.000 0.931 575 K CB -0.121 32.322 32.500 -0.094 0.000 0.714 575 K HN 0.645 nan 8.250 nan 0.000 0.440 576 H N 0.665 119.783 119.070 0.079 0.000 2.742 576 H HA 0.051 4.607 4.556 -0.000 0.000 0.302 576 H C -1.819 173.553 175.328 0.072 0.000 1.069 576 H CA -1.769 54.308 56.048 0.048 0.000 1.446 576 H CB 1.161 30.951 29.762 0.047 0.000 1.462 576 H HN -0.013 nan 8.280 nan 0.000 0.499 577 P HA -0.140 nan 4.420 nan 0.000 0.223 577 P C 1.203 178.585 177.300 0.138 0.000 1.151 577 P CA 1.145 64.328 63.100 0.138 0.000 0.787 577 P CB 0.279 32.038 31.700 0.098 0.000 0.788 578 A N 0.349 123.248 122.820 0.132 0.000 1.940 578 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 578 A C 1.978 179.613 177.584 0.085 0.000 1.176 578 A CA 1.842 53.935 52.037 0.093 0.000 0.631 578 A CB -0.920 18.121 19.000 0.069 0.000 0.814 578 A HN 0.195 nan 8.150 nan 0.000 0.446 579 K N -1.048 119.418 120.400 0.111 0.000 2.379 579 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 579 K C 0.980 177.642 176.600 0.104 0.000 1.031 579 K CA -0.250 56.094 56.287 0.094 0.000 1.037 579 K CB 0.191 32.750 32.500 0.098 0.000 0.824 579 K HN 0.398 nan 8.250 nan 0.000 0.516 580 R N 1.927 122.509 120.500 0.137 0.000 2.638 580 R HA -0.045 4.295 4.340 -0.000 0.000 0.268 580 R C -0.249 176.096 176.300 0.075 0.000 1.006 580 R CA -0.279 55.913 56.100 0.152 0.000 1.088 580 R CB 0.198 30.634 30.300 0.227 0.000 0.950 580 R HN -0.035 nan 8.270 nan 0.000 0.419 581 L N 4.576 125.826 121.223 0.047 0.000 2.525 581 L HA 0.139 4.478 4.340 -0.000 0.000 0.278 581 L C 1.190 177.917 176.870 -0.239 0.000 1.218 581 L CA 2.100 56.907 54.840 -0.055 0.000 0.878 581 L CB 0.658 42.689 42.059 -0.047 0.000 1.127 581 L HN 0.947 nan 8.230 nan 0.000 0.492 582 G N 2.588 111.176 108.800 -0.354 0.000 2.199 582 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 582 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 582 G C 0.658 175.336 174.900 -0.369 0.000 0.982 582 G CA 0.230 44.898 45.100 -0.721 0.000 0.632 582 G HN 0.815 nan 8.290 nan 0.000 0.529 583 C N 1.963 121.189 119.300 -0.124 0.000 2.760 583 C HA 0.659 5.119 4.460 -0.000 0.000 0.293 583 C C 1.815 176.820 174.990 0.025 0.000 1.383 583 C CA -0.313 58.727 59.018 0.037 0.000 1.771 583 C CB -0.804 27.009 27.740 0.121 0.000 2.353 583 C HN 0.861 nan 8.230 nan 0.000 0.578 584 G N 1.754 110.546 108.800 -0.013 0.000 2.543 584 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 584 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 584 G C -1.269 173.631 174.900 -0.001 0.000 1.310 584 G CA -0.410 44.688 45.100 -0.004 0.000 1.025 584 G HN 0.116 nan 8.290 nan 0.000 0.502 585 P HA 0.001 nan 4.420 nan 0.000 0.216 585 P C 0.889 178.180 177.300 -0.015 0.000 1.153 585 P CA 0.896 63.994 63.100 -0.003 0.000 0.848 585 P CB 0.329 32.027 31.700 -0.004 0.000 0.787 586 E N -0.452 119.730 120.200 -0.030 0.000 2.336 586 E HA 0.162 4.512 4.350 -0.000 0.000 0.214 586 E C 1.693 178.247 176.600 -0.077 0.000 1.144 586 E CA -0.005 56.364 56.400 -0.052 0.000 1.294 586 E CB -0.498 29.169 29.700 -0.055 0.000 1.263 586 E HN 0.186 nan 8.360 nan 0.000 0.439 587 G N 2.302 111.065 108.800 -0.061 0.000 2.649 587 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.220 587 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.220 587 G C 1.407 176.203 174.900 -0.175 0.000 1.189 587 G CA 1.365 46.403 45.100 -0.104 0.000 0.777 587 G HN 0.464 nan 8.290 nan 0.000 0.602 588 E N 0.548 120.667 120.200 -0.134 0.000 2.012 588 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 588 E C 2.495 178.854 176.600 -0.401 0.000 1.007 588 E CA 1.498 57.739 56.400 -0.264 0.000 0.816 588 E CB -0.398 29.053 29.700 -0.415 0.000 0.762 588 E HN 0.487 nan 8.360 nan 0.000 0.451 589 R N 0.622 120.913 120.500 -0.349 0.000 2.119 589 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 589 R C 1.679 177.860 176.300 -0.198 0.000 1.146 589 R CA 2.248 58.167 56.100 -0.302 0.000 0.962 589 R CB -0.573 29.604 30.300 -0.205 0.000 0.863 589 R HN 0.276 nan 8.270 nan 0.000 0.442 590 D N 0.142 120.456 120.400 -0.142 0.000 2.158 590 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 590 D C 1.969 178.263 176.300 -0.010 0.000 0.995 590 D CA 1.512 55.472 54.000 -0.066 0.000 0.846 590 D CB 0.023 40.778 40.800 -0.075 0.000 0.941 590 D HN 0.214 nan 8.370 nan 0.000 0.456 591 V N 1.103 120.966 119.914 -0.085 0.000 2.302 591 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 591 V C 2.387 178.596 176.094 0.192 0.000 1.036 591 V CA 1.164 63.493 62.300 0.048 0.000 1.020 591 V CB -0.351 31.413 31.823 -0.098 0.000 0.657 591 V HN 0.101 nan 8.190 nan 0.000 0.453 592 R N 0.557 120.957 120.500 -0.167 0.000 2.185 592 R HA -0.204 4.136 4.340 -0.000 0.000 0.247 592 R C 1.813 178.199 176.300 0.144 0.000 1.159 592 R CA 1.726 57.539 56.100 -0.479 0.000 0.988 592 R CB -0.313 29.303 30.300 -1.140 0.000 0.871 592 R HN 0.634 nan 8.270 nan 0.000 0.458 593 E N -0.427 119.866 120.200 0.155 0.000 2.476 593 E HA 0.009 4.359 4.350 -0.000 0.000 0.199 593 E C 0.140 176.922 176.600 0.302 0.000 1.021 593 E CA -0.222 56.304 56.400 0.209 0.000 0.907 593 E CB 0.161 29.904 29.700 0.072 0.000 0.974 593 E HN 0.332 nan 8.360 nan 0.000 0.489 594 H N 0.809 120.076 119.070 0.328 0.000 2.928 594 H HA 0.047 4.603 4.556 -0.000 0.000 0.338 594 H C 1.175 176.681 175.328 0.297 0.000 1.047 594 H CA 0.622 56.843 56.048 0.289 0.000 1.435 594 H CB 1.207 31.157 29.762 0.314 0.000 1.428 594 H HN 0.093 nan 8.280 nan 0.000 0.590 595 A N 5.450 128.169 122.820 -0.168 0.000 2.054 595 A HA -0.278 4.042 4.320 -0.000 0.000 0.223 595 A C 2.119 179.806 177.584 0.172 0.000 1.169 595 A CA 1.577 53.603 52.037 -0.018 0.000 0.655 595 A CB -0.927 17.991 19.000 -0.136 0.000 0.812 595 A HN 0.781 nan 8.150 nan 0.000 0.462 596 F N -1.033 119.067 119.950 0.251 0.000 2.250 596 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 596 F C 0.819 176.514 175.800 -0.175 0.000 1.077 596 F CA 1.137 59.162 58.000 0.041 0.000 1.348 596 F CB -0.104 38.869 39.000 -0.045 0.000 1.040 596 F HN 0.200 nan 8.300 nan 0.000 0.509 597 F N 0.145 120.280 119.950 0.309 0.000 2.837 597 F HA 0.303 4.830 4.527 -0.000 0.000 0.298 597 F C 1.556 177.432 175.800 0.127 0.000 1.161 597 F CA -0.511 57.604 58.000 0.192 0.000 1.353 597 F CB -0.593 38.705 39.000 0.496 0.000 0.951 597 F HN -0.258 nan 8.300 nan 0.000 0.508 598 R N 0.619 121.221 120.500 0.170 0.000 2.148 598 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 598 R C 1.923 178.266 176.300 0.071 0.000 1.120 598 R CA 1.897 58.063 56.100 0.110 0.000 0.902 598 R CB -0.323 29.998 30.300 0.036 0.000 0.839 598 R HN 0.256 nan 8.270 nan 0.000 0.431 599 R N 0.398 120.901 120.500 0.006 0.000 2.377 599 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 599 R C 0.225 176.502 176.300 -0.039 0.000 1.075 599 R CA 0.331 56.419 56.100 -0.020 0.000 1.035 599 R CB -0.137 30.134 30.300 -0.048 0.000 0.857 599 R HN 0.174 nan 8.270 nan 0.000 0.475 600 I N 1.844 122.381 120.570 -0.056 0.000 2.395 600 I HA 0.011 4.181 4.170 -0.000 0.000 0.289 600 I C 0.036 175.995 176.117 -0.263 0.000 1.023 600 I CA -0.747 60.423 61.300 -0.218 0.000 1.350 600 I CB 1.054 38.806 38.000 -0.413 0.000 1.409 600 I HN -0.126 nan 8.210 nan 0.000 0.507 601 D N 5.800 126.065 120.400 -0.225 0.000 2.456 601 D HA 0.127 4.767 4.640 -0.000 0.000 0.219 601 D C 0.756 176.971 176.300 -0.141 0.000 1.126 601 D CA -0.298 53.636 54.000 -0.110 0.000 0.890 601 D CB 0.427 41.210 40.800 -0.028 0.000 1.025 601 D HN 0.333 nan 8.370 nan 0.000 0.511 602 W N 2.113 123.434 121.300 0.035 0.000 2.338 602 W HA -0.098 4.562 4.660 -0.000 0.000 0.304 602 W C 2.187 178.728 176.519 0.037 0.000 1.212 602 W CA 0.551 57.910 57.345 0.024 0.000 1.264 602 W CB 0.009 29.470 29.460 0.002 0.000 1.142 602 W HN 0.502 nan 8.180 nan 0.000 0.512 603 E N 0.410 120.744 120.200 0.224 0.000 2.072 603 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 603 E C 2.046 178.708 176.600 0.104 0.000 0.985 603 E CA 1.298 57.787 56.400 0.148 0.000 0.801 603 E CB -0.097 29.667 29.700 0.106 0.000 0.750 603 E HN 0.134 nan 8.360 nan 0.000 0.452 604 K N 0.362 120.805 120.400 0.072 0.000 2.057 604 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 604 K C 2.139 178.777 176.600 0.063 0.000 1.050 604 K CA 0.727 57.046 56.287 0.054 0.000 0.935 604 K CB -0.184 32.337 32.500 0.036 0.000 0.715 604 K HN 0.010 nan 8.250 nan 0.000 0.439 605 L N 2.319 123.558 121.223 0.027 0.000 1.956 605 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 605 L C 1.933 178.886 176.870 0.137 0.000 1.073 605 L CA 2.346 57.193 54.840 0.013 0.000 0.762 605 L CB -0.816 41.136 42.059 -0.179 0.000 0.889 605 L HN 0.431 nan 8.230 nan 0.000 0.433 606 E N -1.376 118.946 120.200 0.203 0.000 2.515 606 E HA -0.185 4.165 4.350 -0.000 0.000 0.201 606 E C 0.796 177.491 176.600 0.158 0.000 1.071 606 E CA 1.224 57.812 56.400 0.313 0.000 0.880 606 E CB -0.728 29.167 29.700 0.326 0.000 0.828 606 E HN 0.757 nan 8.360 nan 0.000 0.540 607 N N 0.568 119.325 118.700 0.094 0.000 2.184 607 N HA 0.182 4.922 4.740 -0.000 0.000 0.206 607 N C -0.646 174.847 175.510 -0.029 0.000 1.151 607 N CA -0.360 52.692 53.050 0.003 0.000 0.878 607 N CB 0.455 38.952 38.487 0.016 0.000 1.014 607 N HN 0.000 nan 8.380 nan 0.000 0.512 608 R N 0.811 121.320 120.500 0.015 0.000 3.418 608 R HA -0.146 4.194 4.340 -0.000 0.000 0.274 608 R C -0.672 175.664 176.300 0.059 0.000 1.108 608 R CA 0.561 56.622 56.100 -0.064 0.000 0.741 608 R CB -1.900 28.256 30.300 -0.239 0.000 1.223 608 R HN 0.510 nan 8.270 nan 0.000 0.434 609 E N -0.007 120.254 120.200 0.102 0.000 2.562 609 E HA 0.194 4.544 4.350 -0.000 0.000 0.214 609 E C 0.470 177.144 176.600 0.122 0.000 0.979 609 E CA -0.025 56.434 56.400 0.098 0.000 1.002 609 E CB 0.618 30.354 29.700 0.059 0.000 1.048 609 E HN 0.354 nan 8.360 nan 0.000 0.488 610 I N 1.770 122.455 120.570 0.193 0.000 2.428 610 I HA 0.124 4.293 4.170 -0.000 0.000 0.296 610 I C 0.243 176.481 176.117 0.200 0.000 0.985 610 I CA -0.832 60.583 61.300 0.192 0.000 1.260 610 I CB 1.216 39.367 38.000 0.252 0.000 1.389 610 I HN -0.130 nan 8.210 nan 0.000 0.484 611 Q N 7.385 127.210 119.800 0.041 0.000 2.296 611 Q HA 0.256 4.596 4.340 -0.000 0.000 0.263 611 Q C -2.347 173.484 176.000 -0.281 0.000 1.026 611 Q CA -1.336 54.423 55.803 -0.073 0.000 0.912 611 Q CB 0.644 29.330 28.738 -0.087 0.000 1.198 611 Q HN 0.228 nan 8.270 nan 0.000 0.407 612 P HA 0.004 nan 4.420 nan 0.000 0.266 612 P C -2.119 174.737 177.300 -0.741 0.000 1.195 612 P CA -0.919 61.617 63.100 -0.941 0.000 0.768 612 P CB 0.401 31.705 31.700 -0.660 0.000 0.838 613 P HA -0.110 nan 4.420 nan 0.000 0.218 613 P C -0.047 177.181 177.300 -0.120 0.000 1.146 613 P CA 1.455 64.272 63.100 -0.472 0.000 0.820 613 P CB -0.161 31.225 31.700 -0.524 0.000 0.778 614 F N -4.128 115.624 119.950 -0.330 0.000 2.858 614 F HA 0.570 5.097 4.527 -0.000 0.000 0.319 614 F C -1.673 174.023 175.800 -0.174 0.000 1.166 614 F CA -1.560 56.314 58.000 -0.209 0.000 0.899 614 F CB 1.256 40.163 39.000 -0.154 0.000 1.332 614 F HN -0.566 nan 8.300 nan 0.000 0.461 615 K N 2.541 122.718 120.400 -0.372 0.000 2.323 615 K HA 0.641 4.961 4.320 -0.000 0.000 0.259 615 K C -2.957 173.465 176.600 -0.296 0.000 0.947 615 K CA -1.948 54.103 56.287 -0.394 0.000 0.819 615 K CB 1.882 34.297 32.500 -0.141 0.000 1.109 615 K HN 0.443 nan 8.250 nan 0.000 0.429 616 P HA 0.217 nan 4.420 nan 0.000 0.282 616 P C -1.289 176.071 177.300 0.100 0.000 1.259 616 P CA -0.784 62.303 63.100 -0.021 0.000 0.826 616 P CB 0.777 32.449 31.700 -0.047 0.000 1.064 617 K N 0.689 121.215 120.400 0.210 0.000 2.600 617 K HA 0.008 4.327 4.320 -0.000 0.000 0.280 617 K C 0.407 177.056 176.600 0.081 0.000 0.971 617 K CA 0.218 56.593 56.287 0.146 0.000 1.053 617 K CB -0.076 32.528 32.500 0.174 0.000 0.856 617 K HN 0.112 nan 8.250 nan 0.000 0.495 627 D N 1.101 121.518 120.400 0.028 0.000 2.210 627 D HA 0.393 5.033 4.640 -0.000 0.000 0.249 627 D C 0.514 176.790 176.300 -0.041 0.000 1.078 627 D CA 0.061 54.094 54.000 0.055 0.000 0.875 627 D CB 2.140 43.043 40.800 0.171 0.000 1.175 627 D HN 0.401 nan 8.370 nan 0.000 0.440 628 K N 1.995 122.284 120.400 -0.186 0.000 2.314 628 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 628 K C 0.790 177.012 176.600 -0.631 0.000 1.045 628 K CA 0.738 56.709 56.287 -0.527 0.000 0.988 628 K CB 0.085 32.060 32.500 -0.874 0.000 0.783 628 K HN 0.376 nan 8.250 nan 0.000 0.484 629 F N -1.363 118.644 119.950 0.095 0.000 2.682 629 F HA 0.330 4.857 4.527 -0.000 0.000 0.308 629 F C -0.165 175.760 175.800 0.208 0.000 1.093 629 F CA -0.711 57.357 58.000 0.113 0.000 1.244 629 F CB 0.588 39.643 39.000 0.092 0.000 1.052 629 F HN -0.215 nan 8.300 nan 0.000 0.573 630 F N 1.062 121.077 119.950 0.109 0.000 2.622 630 F HA 0.535 5.061 4.527 -0.001 0.000 0.318 630 F C -0.884 174.937 175.800 0.035 0.000 1.135 630 F CA -0.886 57.160 58.000 0.077 0.000 1.015 630 F CB 1.202 40.258 39.000 0.092 0.000 1.275 630 F HN -0.115 nan 8.300 nan 0.000 0.457 631 T N 2.924 117.017 114.554 -0.769 0.000 2.900 631 T HA 0.457 4.807 4.350 -0.000 0.000 0.295 631 T C 0.618 174.748 174.700 -0.950 0.000 1.044 631 T CA -1.013 60.691 62.100 -0.659 0.000 0.995 631 T CB 2.326 71.017 68.868 -0.295 0.000 1.072 631 T HN 0.653 nan 8.240 nan 0.000 0.473 632 R N 0.928 121.083 120.500 -0.575 0.000 2.189 632 R HA 0.228 4.568 4.340 -0.000 0.000 0.223 632 R C 1.415 177.604 176.300 -0.186 0.000 1.092 632 R CA 1.189 57.106 56.100 -0.304 0.000 0.989 632 R CB -1.062 29.195 30.300 -0.072 0.000 0.876 632 R HN 1.171 nan 8.270 nan 0.000 0.457 633 G N 0.501 109.196 108.800 -0.175 0.000 2.603 633 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 633 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 633 G C -1.300 173.572 174.900 -0.047 0.000 1.286 633 G CA -0.833 44.212 45.100 -0.091 0.000 0.871 633 G HN 0.220 nan 8.290 nan 0.000 0.568 634 Q N 0.523 120.314 119.800 -0.015 0.000 2.357 634 Q HA 0.463 4.803 4.340 -0.000 0.000 0.266 634 Q C -2.420 173.611 176.000 0.051 0.000 1.021 634 Q CA -1.663 54.152 55.803 0.019 0.000 0.784 634 Q CB 1.952 30.703 28.738 0.021 0.000 1.243 634 Q HN 0.440 nan 8.270 nan 0.000 0.465 635 P HA -0.076 nan 4.420 nan 0.000 0.256 635 P C -0.534 176.859 177.300 0.156 0.000 1.189 635 P CA 0.086 63.231 63.100 0.075 0.000 0.808 635 P CB 0.059 31.775 31.700 0.027 0.000 0.793 636 V N 2.093 122.079 119.914 0.119 0.000 3.096 636 V HA 0.505 4.624 4.120 -0.000 0.000 0.319 636 V C 0.117 176.301 176.094 0.149 0.000 1.082 636 V CA -0.897 61.491 62.300 0.147 0.000 1.022 636 V CB 1.214 33.091 31.823 0.089 0.000 1.103 636 V HN 0.092 nan 8.190 nan 0.000 0.455 640 P HA 0.309 nan 4.420 nan 0.000 0.280 640 P C -0.881 176.430 177.300 0.018 0.000 1.244 640 P CA 0.143 63.257 63.100 0.024 0.000 0.784 640 P CB 0.797 32.513 31.700 0.026 0.000 0.913 641 D N 2.207 122.615 120.400 0.013 0.000 2.468 641 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 641 D C 1.224 177.530 176.300 0.011 0.000 1.155 641 D CA -0.183 53.823 54.000 0.011 0.000 0.924 641 D CB 0.639 41.444 40.800 0.008 0.000 1.029 641 D HN 0.133 nan 8.370 nan 0.000 0.515 642 Q N 2.218 122.025 119.800 0.012 0.000 2.173 642 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 642 Q C 1.652 177.659 176.000 0.012 0.000 0.989 642 Q CA 0.927 56.738 55.803 0.012 0.000 0.872 642 Q CB -0.046 28.699 28.738 0.013 0.000 0.909 642 Q HN 0.515 nan 8.270 nan 0.000 0.420 643 L N 0.078 121.308 121.223 0.011 0.000 2.017 643 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 643 L C 2.279 179.155 176.870 0.011 0.000 1.073 643 L CA 1.322 56.169 54.840 0.011 0.000 0.745 643 L CB -0.724 41.340 42.059 0.009 0.000 0.894 643 L HN -0.058 nan 8.230 nan 0.000 0.432 644 V N -0.001 119.919 119.914 0.010 0.000 2.233 644 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 644 V C 2.521 178.622 176.094 0.012 0.000 1.050 644 V CA 2.337 64.644 62.300 0.010 0.000 1.010 644 V CB -0.508 31.319 31.823 0.006 0.000 0.637 644 V HN 0.421 nan 8.190 nan 0.000 0.444 645 I N 0.493 121.069 120.570 0.009 0.000 2.091 645 I HA -0.381 3.789 4.170 -0.000 0.000 0.240 645 I C 2.722 178.850 176.117 0.018 0.000 1.046 645 I CA 1.947 63.253 61.300 0.010 0.000 1.306 645 I CB -0.858 37.148 38.000 0.010 0.000 1.018 645 I HN 0.360 nan 8.210 nan 0.000 0.404 646 A N 0.578 123.409 122.820 0.017 0.000 2.023 646 A HA -0.288 4.032 4.320 -0.000 0.000 0.223 646 A C 1.741 179.339 177.584 0.023 0.000 1.180 646 A CA 2.750 54.798 52.037 0.019 0.000 0.659 646 A CB -0.900 18.110 19.000 0.016 0.000 0.817 646 A HN 0.613 nan 8.150 nan 0.000 0.466 647 N N -1.388 117.326 118.700 0.024 0.000 2.203 647 N HA 0.299 5.038 4.740 -0.000 0.000 0.207 647 N C -0.283 175.249 175.510 0.038 0.000 1.130 647 N CA -0.177 52.889 53.050 0.027 0.000 0.861 647 N CB 0.338 38.838 38.487 0.021 0.000 1.005 647 N HN 0.447 nan 8.380 nan 0.000 0.507 648 I N 1.414 122.012 120.570 0.047 0.000 2.578 648 I HA -0.073 4.096 4.170 -0.000 0.000 0.286 648 I C 0.310 176.485 176.117 0.098 0.000 1.126 648 I CA 0.034 61.382 61.300 0.080 0.000 1.380 648 I CB 0.225 38.271 38.000 0.076 0.000 1.408 648 I HN 0.088 nan 8.210 nan 0.000 0.532 649 D N 7.666 128.121 120.400 0.091 0.000 2.376 649 D HA -0.074 4.566 4.640 -0.000 0.000 0.278 649 D C 1.171 177.546 176.300 0.126 0.000 1.384 649 D CA 0.239 54.279 54.000 0.066 0.000 1.033 649 D CB 0.759 41.564 40.800 0.008 0.000 1.102 649 D HN 0.427 nan 8.370 nan 0.000 0.530 650 Q N 1.655 121.536 119.800 0.136 0.000 2.291 650 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 650 Q C 2.026 178.137 176.000 0.184 0.000 0.976 650 Q CA 0.874 56.802 55.803 0.210 0.000 0.875 650 Q CB -0.292 28.525 28.738 0.131 0.000 0.927 650 Q HN 0.627 nan 8.270 nan 0.000 0.450 651 S N 1.006 116.746 115.700 0.066 0.000 2.382 651 S HA -0.169 4.300 4.470 -0.000 0.000 0.228 651 S C 1.401 175.958 174.600 -0.072 0.000 1.027 651 S CA 1.151 59.361 58.200 0.017 0.000 0.991 651 S CB -0.191 63.006 63.200 -0.006 0.000 0.823 651 S HN 0.177 nan 8.310 nan 0.000 0.469 652 D N 1.009 121.265 120.400 -0.240 0.000 2.322 652 D HA -0.101 4.539 4.640 -0.000 0.000 0.210 652 D C 0.251 176.076 176.300 -0.792 0.000 0.983 652 D CA 1.035 54.668 54.000 -0.612 0.000 0.902 652 D CB -0.267 39.938 40.800 -0.992 0.000 0.905 652 D HN 0.645 nan 8.370 nan 0.000 0.483 653 F N 0.021 119.969 119.950 -0.004 0.000 2.791 653 F HA 0.203 4.730 4.527 -0.001 0.000 0.316 653 F C 0.727 176.570 175.800 0.072 0.000 1.134 653 F CA -0.762 57.234 58.000 -0.006 0.000 1.222 653 F CB -0.009 38.913 39.000 -0.129 0.000 1.034 653 F HN -0.316 nan 8.300 nan 0.000 0.516 654 E N 1.206 121.500 120.200 0.157 0.000 2.568 654 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 654 E C 1.258 177.968 176.600 0.182 0.000 0.961 654 E CA 0.856 57.344 56.400 0.147 0.000 0.945 654 E CB 0.388 30.138 29.700 0.084 0.000 0.924 654 E HN 0.567 nan 8.360 nan 0.000 0.467 655 G N 4.154 113.060 108.800 0.176 0.000 2.395 655 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.300 655 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.300 655 G C -0.225 174.806 174.900 0.219 0.000 0.998 655 G CA 0.671 45.872 45.100 0.168 0.000 1.046 655 G HN 0.472 nan 8.290 nan 0.000 0.513 659 V N 4.358 123.807 119.914 -0.775 0.000 2.524 659 V HA 0.296 4.415 4.120 -0.000 0.000 0.297 659 V C -0.726 174.956 176.094 -0.687 0.000 1.035 659 V CA -1.012 60.983 62.300 -0.508 0.000 0.867 659 V CB 1.530 33.187 31.823 -0.278 0.000 1.004 659 V HN 0.696 nan 8.190 nan 0.000 0.426 660 N N 7.844 126.373 118.700 -0.284 0.000 2.400 660 N HA 0.193 4.933 4.740 -0.000 0.000 0.267 660 N C -0.904 174.562 175.510 -0.073 0.000 1.208 660 N CA -1.728 51.306 53.050 -0.028 0.000 0.951 660 N CB 1.346 39.949 38.487 0.195 0.000 1.227 660 N HN 0.338 nan 8.380 nan 0.000 0.488 661 P HA -0.147 nan 4.420 nan 0.000 0.216 661 P C 0.161 177.473 177.300 0.021 0.000 1.150 661 P CA 1.272 64.345 63.100 -0.044 0.000 0.837 661 P CB 0.428 32.108 31.700 -0.033 0.000 0.786 662 Q N -1.002 118.829 119.800 0.052 0.000 2.237 662 Q HA 0.187 4.527 4.340 -0.000 0.000 0.252 662 Q C -0.307 175.730 176.000 0.062 0.000 0.877 662 Q CA -0.784 55.048 55.803 0.049 0.000 1.011 662 Q CB -0.767 27.986 28.738 0.026 0.000 1.118 662 Q HN 0.234 nan 8.270 nan 0.000 0.458 663 F N 1.095 121.001 119.950 -0.074 0.000 2.504 663 F HA 0.060 4.586 4.527 -0.000 0.000 0.369 663 F C 0.113 175.849 175.800 -0.108 0.000 1.082 663 F CA -0.358 57.571 58.000 -0.118 0.000 1.216 663 F CB 0.687 39.541 39.000 -0.243 0.000 1.108 663 F HN -0.225 nan 8.300 nan 0.000 0.554 664 V N 7.192 126.642 119.914 -0.774 0.000 2.288 664 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 664 V C 0.323 176.043 176.094 -0.622 0.000 1.048 664 V CA -0.786 61.224 62.300 -0.484 0.000 0.842 664 V CB -0.305 31.323 31.823 -0.324 0.000 1.064 664 V HN 0.617 nan 8.190 nan 0.000 0.472 665 H N 5.448 124.376 119.070 -0.237 0.000 2.852 665 H HA 0.136 4.691 4.556 -0.000 0.000 0.362 665 H C -1.921 173.356 175.328 -0.085 0.000 1.122 665 H CA -0.940 55.066 56.048 -0.069 0.000 1.419 665 H CB 0.747 30.567 29.762 0.096 0.000 1.401 665 H HN 0.421 nan 8.280 nan 0.000 0.609 666 P HA 0.066 nan 4.420 nan 0.000 0.267 666 P C 0.411 177.728 177.300 0.028 0.000 1.205 666 P CA -0.034 63.072 63.100 0.009 0.000 0.765 666 P CB 0.411 32.116 31.700 0.009 0.000 0.828 667 I N 2.261 122.834 120.570 0.006 0.000 2.993 667 I HA -0.171 3.999 4.170 -0.000 0.000 0.301 667 I C 1.220 177.342 176.117 0.010 0.000 1.229 667 I CA -0.111 61.193 61.300 0.008 0.000 1.435 667 I CB -0.192 37.807 38.000 -0.002 0.000 1.328 667 I HN 0.219 nan 8.210 nan 0.000 0.584 668 L N 4.619 125.847 121.223 0.009 0.000 2.490 668 L HA 0.085 4.425 4.340 -0.000 0.000 0.274 668 L C 0.918 177.790 176.870 0.004 0.000 1.201 668 L CA 0.904 55.749 54.840 0.007 0.000 0.869 668 L CB 0.280 42.342 42.059 0.005 0.000 1.123 668 L HN 0.811 nan 8.230 nan 0.000 0.484 669 Q N 0.000 119.802 119.800 0.004 0.000 2.315 669 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 669 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 669 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 669 Q HN 0.000 nan 8.270 nan 0.000 0.481