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 1um2_1_B DATA FIRST_RESID 284 DATA SEQUENCE SFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKXXXXXXX XXXXXXXXEL LKFTCNATNE LVVRTPRSVR RLSRTIKGVE DATA SEQUENCE YFEVITFEMG QKKAPDGRIV ELVKEVSKSY PISEGPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQKSKFHL DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKDRKEPQV AKTVNLYSXX XXXXXXXXXL NTENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPXXX XXXXXXHKIS YAIYMSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHN 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 284 S HA 0.000 nan 4.470 nan 0.000 0.327 284 S C 0.000 174.147 174.600 -0.755 0.000 1.055 284 S CA 0.000 57.849 58.200 -0.586 0.000 1.107 284 S CB 0.000 62.857 63.200 -0.572 0.000 0.593 285 F N 0.505 120.566 119.950 0.185 0.000 2.706 285 F HA 0.919 5.445 4.527 -0.002 0.000 0.328 285 F C 0.588 176.552 175.800 0.273 0.000 1.123 285 F CA -1.379 56.753 58.000 0.219 0.000 0.978 285 F CB -0.005 39.126 39.000 0.219 0.000 1.404 285 F HN 0.711 nan 8.300 nan 0.000 0.497 286 A N 0.574 123.662 122.820 0.447 0.000 2.455 286 A HA 0.276 4.596 4.320 -0.001 0.000 0.244 286 A C 0.220 177.943 177.584 0.231 0.000 1.099 286 A CA -0.256 51.965 52.037 0.305 0.000 0.786 286 A CB -0.050 19.075 19.000 0.208 0.000 1.051 286 A HN 0.765 nan 8.150 nan 0.000 0.508 287 K N -0.369 120.086 120.400 0.091 0.000 2.185 287 K HA 0.451 4.770 4.320 -0.001 0.000 0.271 287 K C 0.938 177.482 176.600 -0.092 0.000 1.013 287 K CA 0.447 56.634 56.287 -0.167 0.000 0.943 287 K CB 0.377 32.693 32.500 -0.308 0.000 0.998 287 K HN 1.687 nan 8.250 nan 0.000 0.468 288 G N 1.859 110.580 108.800 -0.132 0.000 2.195 288 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.246 288 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.246 288 G C -0.027 174.845 174.900 -0.046 0.000 0.984 288 G CA 0.305 45.359 45.100 -0.077 0.000 0.633 288 G HN 0.664 nan 8.290 nan 0.000 0.525 289 T N 3.094 117.629 114.554 -0.031 0.000 2.793 289 T HA 0.308 4.658 4.350 -0.001 0.000 0.289 289 T C 0.521 175.175 174.700 -0.077 0.000 0.956 289 T CA -0.011 62.067 62.100 -0.037 0.000 1.177 289 T CB 0.356 69.184 68.868 -0.066 0.000 0.897 289 T HN 0.392 nan 8.240 nan 0.000 0.533 290 N N 2.764 121.425 118.700 -0.064 0.000 2.520 290 N HA 0.280 5.019 4.740 -0.001 0.000 0.273 290 N C -0.247 175.217 175.510 -0.077 0.000 1.155 290 N CA -0.230 52.781 53.050 -0.065 0.000 0.967 290 N CB 1.227 39.682 38.487 -0.053 0.000 1.092 290 N HN 0.265 nan 8.380 nan 0.000 0.457 291 V N 1.670 121.546 119.914 -0.064 0.000 3.019 291 V HA 0.400 4.520 4.120 -0.001 0.000 0.317 291 V C -0.220 175.856 176.094 -0.029 0.000 1.094 291 V CA -0.929 61.353 62.300 -0.030 0.000 1.000 291 V CB 2.316 34.116 31.823 -0.038 0.000 1.060 291 V HN 0.451 nan 8.190 nan 0.000 0.443 292 L N 3.552 124.776 121.223 0.001 0.000 2.280 292 L HA 0.545 4.885 4.340 -0.001 0.000 0.287 292 L C -0.221 176.615 176.870 -0.058 0.000 1.023 292 L CA -0.074 54.749 54.840 -0.028 0.000 0.819 292 L CB 1.130 43.180 42.059 -0.015 0.000 1.212 292 L HN 0.499 nan 8.230 nan 0.000 0.420 293 M N 3.503 123.049 119.600 -0.090 0.000 2.255 293 M HA 0.281 4.760 4.480 -0.001 0.000 0.336 293 M C 1.375 177.557 176.300 -0.196 0.000 1.135 293 M CA -0.036 55.188 55.300 -0.126 0.000 1.145 293 M CB 0.679 33.215 32.600 -0.107 0.000 1.473 293 M HN 0.727 nan 8.290 nan 0.000 0.462 294 A N 1.409 124.095 122.820 -0.223 0.000 2.178 294 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 294 A C 1.366 178.563 177.584 -0.644 0.000 1.157 294 A CA 1.655 53.475 52.037 -0.363 0.000 0.689 294 A CB -0.823 18.038 19.000 -0.231 0.000 0.787 294 A HN 0.868 nan 8.150 nan 0.000 0.465 295 D N -2.510 117.658 120.400 -0.388 0.000 2.333 295 D HA 0.230 4.869 4.640 -0.001 0.000 0.208 295 D C 1.257 177.451 176.300 -0.177 0.000 0.984 295 D CA 1.343 55.194 54.000 -0.248 0.000 0.873 295 D CB -0.204 40.565 40.800 -0.052 0.000 0.935 295 D HN 0.670 nan 8.370 nan 0.000 0.521 296 G N 0.295 108.944 108.800 -0.251 0.000 2.428 296 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.199 296 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.199 296 G C 0.458 175.357 174.900 -0.001 0.000 1.005 296 G CA 0.259 45.341 45.100 -0.030 0.000 0.671 296 G HN 0.731 nan 8.290 nan 0.000 0.485 297 S N 0.587 116.281 115.700 -0.010 0.000 2.587 297 S HA 0.618 5.087 4.470 -0.001 0.000 0.260 297 S C 0.319 174.901 174.600 -0.030 0.000 1.353 297 S CA -0.039 58.157 58.200 -0.006 0.000 0.995 297 S CB 1.137 64.333 63.200 -0.007 0.000 0.912 297 S HN 0.650 nan 8.310 nan 0.000 0.568 298 I N 0.912 121.467 120.570 -0.026 0.000 2.378 298 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 298 I C -0.028 176.065 176.117 -0.040 0.000 0.992 298 I CA -0.288 60.990 61.300 -0.036 0.000 1.154 298 I CB 1.705 39.684 38.000 -0.033 0.000 1.315 298 I HN 0.767 nan 8.210 nan 0.000 0.448 299 E N 4.321 124.492 120.200 -0.049 0.000 2.292 299 E HA 0.376 4.726 4.350 -0.001 0.000 0.272 299 E C -1.302 175.263 176.600 -0.058 0.000 0.881 299 E CA -0.569 55.800 56.400 -0.051 0.000 0.754 299 E CB 1.926 31.594 29.700 -0.054 0.000 1.201 299 E HN 0.600 nan 8.360 nan 0.000 0.425 300 C N 3.863 123.129 119.300 -0.058 0.000 2.665 300 C HA 0.003 4.463 4.460 -0.001 0.000 0.416 300 C C 2.290 177.238 174.990 -0.070 0.000 1.305 300 C CA -0.082 58.895 59.018 -0.068 0.000 1.903 300 C CB -0.442 27.253 27.740 -0.074 0.000 2.704 300 C HN 0.920 nan 8.230 nan 0.000 0.629 301 I N 2.962 123.489 120.570 -0.073 0.000 2.118 301 I HA -0.222 3.947 4.170 -0.001 0.000 0.241 301 I C 2.502 178.623 176.117 0.006 0.000 1.070 301 I CA 2.257 63.538 61.300 -0.032 0.000 1.327 301 I CB -0.494 37.515 38.000 0.016 0.000 1.034 301 I HN 0.886 nan 8.210 nan 0.000 0.405 302 E N 1.147 121.305 120.200 -0.070 0.000 2.007 302 E HA -0.331 4.019 4.350 -0.001 0.000 0.203 302 E C 1.475 178.093 176.600 0.029 0.000 1.020 302 E CA 2.299 58.690 56.400 -0.016 0.000 0.845 302 E CB -1.913 27.640 29.700 -0.247 0.000 0.779 302 E HN 0.740 nan 8.360 nan 0.000 0.466 303 N N 1.203 119.891 118.700 -0.020 0.000 2.870 303 N HA -0.065 4.675 4.740 -0.001 0.000 0.206 303 N C -0.115 175.386 175.510 -0.015 0.000 1.424 303 N CA 0.018 53.059 53.050 -0.014 0.000 0.992 303 N CB -0.592 37.877 38.487 -0.030 0.000 1.123 303 N HN 0.273 nan 8.380 nan 0.000 0.451 304 I N 0.593 121.160 120.570 -0.005 0.000 2.339 304 I HA 0.179 4.349 4.170 -0.001 0.000 0.290 304 I C 0.208 176.317 176.117 -0.013 0.000 0.994 304 I CA -0.572 60.712 61.300 -0.027 0.000 1.191 304 I CB 1.410 39.378 38.000 -0.053 0.000 1.343 304 I HN -0.005 nan 8.210 nan 0.000 0.458 305 E N 3.699 123.884 120.200 -0.024 0.000 2.302 305 E HA 0.473 4.822 4.350 -0.001 0.000 0.255 305 E C -0.425 176.156 176.600 -0.032 0.000 1.099 305 E CA -0.631 55.758 56.400 -0.018 0.000 0.929 305 E CB 1.431 31.121 29.700 -0.016 0.000 1.203 305 E HN 0.253 nan 8.360 nan 0.000 0.459 306 V N 0.422 120.320 119.914 -0.026 0.000 3.546 306 V HA 0.219 4.339 4.120 -0.001 0.000 0.296 306 V C 1.580 177.650 176.094 -0.039 0.000 1.082 306 V CA 1.146 63.425 62.300 -0.033 0.000 1.086 306 V CB 0.585 32.394 31.823 -0.023 0.000 1.174 306 V HN 0.999 nan 8.190 nan 0.000 0.464 307 G N 0.996 109.771 108.800 -0.042 0.000 2.562 307 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.241 307 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.241 307 G C 0.399 175.268 174.900 -0.051 0.000 1.120 307 G CA 0.700 45.776 45.100 -0.041 0.000 0.673 307 G HN 0.747 nan 8.290 nan 0.000 0.519 308 N N 0.854 119.519 118.700 -0.059 0.000 2.239 308 N HA 0.310 5.049 4.740 -0.001 0.000 0.225 308 N C -0.110 175.346 175.510 -0.091 0.000 1.283 308 N CA 0.763 53.770 53.050 -0.072 0.000 0.868 308 N CB 0.130 38.569 38.487 -0.081 0.000 1.098 308 N HN 0.383 nan 8.380 nan 0.000 0.436 309 K N 1.167 121.509 120.400 -0.097 0.000 2.463 309 K HA 0.336 4.656 4.320 -0.001 0.000 0.255 309 K C -0.769 175.750 176.600 -0.135 0.000 0.942 309 K CA -0.632 55.590 56.287 -0.109 0.000 0.814 309 K CB 1.832 34.282 32.500 -0.083 0.000 1.122 309 K HN 0.324 nan 8.250 nan 0.000 0.425 310 V N -0.216 119.599 119.914 -0.165 0.000 3.096 310 V HA 0.519 4.639 4.120 -0.001 0.000 0.319 310 V C 0.065 176.097 176.094 -0.103 0.000 1.082 310 V CA -1.290 60.908 62.300 -0.170 0.000 1.022 310 V CB 1.377 33.019 31.823 -0.302 0.000 1.103 310 V HN 0.746 nan 8.190 nan 0.000 0.455 311 M N 3.160 122.726 119.600 -0.056 0.000 2.227 311 M HA 0.528 5.008 4.480 -0.001 0.000 0.349 311 M C 0.424 176.756 176.300 0.054 0.000 1.443 311 M CA 0.432 55.716 55.300 -0.026 0.000 1.110 311 M CB -0.220 32.361 32.600 -0.032 0.000 1.773 311 M HN 1.106 nan 8.290 nan 0.000 0.463 312 G N 4.274 113.093 108.800 0.030 0.000 2.395 312 G HA2 0.312 4.271 3.960 -0.001 0.000 0.283 312 G HA3 0.312 4.271 3.960 -0.001 0.000 0.283 312 G C 0.368 175.300 174.900 0.053 0.000 1.178 312 G CA -0.693 44.440 45.100 0.055 0.000 0.837 312 G HN 0.995 nan 8.290 nan 0.000 0.518 313 K N 0.165 120.597 120.400 0.054 0.000 2.442 313 K HA -0.112 4.207 4.320 -0.001 0.000 0.199 313 K C 0.750 177.380 176.600 0.050 0.000 1.044 313 K CA 1.666 57.980 56.287 0.046 0.000 0.941 313 K CB 0.178 32.702 32.500 0.039 0.000 0.759 313 K HN 0.442 nan 8.250 nan 0.000 0.472 314 D N -0.729 119.702 120.400 0.052 0.000 2.363 314 D HA 0.123 4.763 4.640 -0.001 0.000 0.214 314 D C 1.107 177.444 176.300 0.061 0.000 1.093 314 D CA 0.262 54.292 54.000 0.051 0.000 0.837 314 D CB 0.357 41.184 40.800 0.046 0.000 0.948 314 D HN 0.324 nan 8.370 nan 0.000 0.507 315 G N 0.518 109.359 108.800 0.069 0.000 2.179 315 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 315 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 315 G C 0.234 175.195 174.900 0.101 0.000 0.977 315 G CA -0.012 45.150 45.100 0.102 0.000 0.641 315 G HN 0.470 nan 8.290 nan 0.000 0.533 316 R N 1.414 121.952 120.500 0.062 0.000 2.368 316 R HA 0.489 4.829 4.340 -0.001 0.000 0.302 316 R C -2.177 174.128 176.300 0.009 0.000 1.002 316 R CA -1.845 54.284 56.100 0.048 0.000 0.929 316 R CB 1.163 31.488 30.300 0.041 0.000 1.073 316 R HN 0.122 nan 8.270 nan 0.000 0.464 317 P HA -0.027 nan 4.420 nan 0.000 0.269 317 P C -0.807 176.470 177.300 -0.038 0.000 1.211 317 P CA 0.130 63.201 63.100 -0.049 0.000 0.781 317 P CB 0.661 32.327 31.700 -0.056 0.000 0.877 318 R N 1.300 121.764 120.500 -0.061 0.000 2.513 318 R HA 0.321 4.661 4.340 -0.001 0.000 0.301 318 R C -0.058 176.177 176.300 -0.108 0.000 0.968 318 R CA -0.779 55.279 56.100 -0.070 0.000 0.872 318 R CB 1.111 31.377 30.300 -0.056 0.000 1.177 318 R HN 0.535 nan 8.270 nan 0.000 0.444 319 E N 2.315 122.455 120.200 -0.099 0.000 2.166 319 E HA 0.128 4.477 4.350 -0.001 0.000 0.279 319 E C -0.344 176.181 176.600 -0.125 0.000 1.095 319 E CA -0.282 56.057 56.400 -0.101 0.000 0.888 319 E CB 0.993 30.649 29.700 -0.074 0.000 1.041 319 E HN 0.162 nan 8.360 nan 0.000 0.414 320 V N 6.701 126.532 119.914 -0.138 0.000 2.572 320 V HA 0.006 4.125 4.120 -0.001 0.000 0.291 320 V C 0.960 177.000 176.094 -0.090 0.000 1.039 320 V CA 0.589 62.804 62.300 -0.141 0.000 1.055 320 V CB 0.616 32.349 31.823 -0.151 0.000 0.969 320 V HN 0.639 nan 8.190 nan 0.000 0.482 321 I N 1.559 122.084 120.570 -0.074 0.000 4.026 321 I HA 0.612 4.782 4.170 -0.001 0.000 0.324 321 I C -0.138 175.964 176.117 -0.025 0.000 1.474 321 I CA -0.367 60.905 61.300 -0.046 0.000 1.107 321 I CB 0.256 38.230 38.000 -0.043 0.000 1.345 321 I HN 0.545 nan 8.210 nan 0.000 0.531 322 K N 2.112 122.500 120.400 -0.019 0.000 2.663 322 K HA 0.408 4.728 4.320 -0.001 0.000 0.267 322 K C -1.714 174.897 176.600 0.018 0.000 1.004 322 K CA -0.502 55.786 56.287 0.002 0.000 0.947 322 K CB 1.350 33.856 32.500 0.011 0.000 1.372 322 K HN 0.317 nan 8.250 nan 0.000 0.411 323 L N 4.300 125.539 121.223 0.026 0.000 2.589 323 L HA 0.402 4.742 4.340 -0.001 0.000 0.244 323 L C -2.170 174.735 176.870 0.058 0.000 1.159 323 L CA -2.060 52.811 54.840 0.052 0.000 1.074 323 L CB 0.198 42.289 42.059 0.054 0.000 1.391 323 L HN 0.346 nan 8.230 nan 0.000 0.423 324 P HA -0.011 nan 4.420 nan 0.000 0.261 324 P C -0.345 177.040 177.300 0.143 0.000 1.165 324 P CA 0.612 63.792 63.100 0.134 0.000 0.759 324 P CB 0.451 32.255 31.700 0.174 0.000 0.772 325 R N 2.089 122.579 120.500 -0.017 0.000 2.744 325 R HA 0.839 5.178 4.340 -0.001 0.000 0.279 325 R C 0.291 176.218 176.300 -0.622 0.000 0.977 325 R CA -0.583 55.302 56.100 -0.359 0.000 0.906 325 R CB 2.547 32.641 30.300 -0.344 0.000 1.197 325 R HN 0.728 nan 8.270 nan 0.000 0.463 326 G N 0.987 109.038 108.800 -1.249 0.000 2.435 326 G HA2 0.373 4.333 3.960 -0.001 0.000 0.228 326 G HA3 0.373 4.333 3.960 -0.001 0.000 0.228 326 G C -1.525 172.798 174.900 -0.962 0.000 1.198 326 G CA -0.724 43.766 45.100 -1.017 0.000 0.948 326 G HN 0.344 nan 8.290 nan 0.000 0.487 327 R N -0.413 119.807 120.500 -0.467 0.000 2.668 327 R HA 0.715 5.055 4.340 -0.001 0.000 0.272 327 R C -1.198 175.201 176.300 0.166 0.000 1.019 327 R CA -0.679 55.364 56.100 -0.096 0.000 0.894 327 R CB 2.750 33.006 30.300 -0.073 0.000 1.228 327 R HN 0.698 nan 8.270 nan 0.000 0.460 328 E N -0.118 120.212 120.200 0.217 0.000 2.429 328 E HA 0.208 4.557 4.350 -0.001 0.000 0.277 328 E C -1.382 175.263 176.600 0.074 0.000 1.130 328 E CA -0.537 55.960 56.400 0.162 0.000 0.875 328 E CB 1.904 31.730 29.700 0.211 0.000 1.443 328 E HN 0.469 nan 8.360 nan 0.000 0.444 329 T N 1.792 116.343 114.554 -0.005 0.000 2.907 329 T HA 0.346 4.695 4.350 -0.001 0.000 0.298 329 T C -0.246 174.369 174.700 -0.141 0.000 1.017 329 T CA -0.188 61.843 62.100 -0.116 0.000 1.118 329 T CB 0.308 69.041 68.868 -0.225 0.000 0.948 329 T HN 0.205 nan 8.240 nan 0.000 0.531 330 M N 3.203 122.708 119.600 -0.158 0.000 2.078 330 M HA 0.343 4.823 4.480 -0.001 0.000 0.320 330 M C -1.258 174.962 176.300 -0.132 0.000 0.969 330 M CA -0.965 54.294 55.300 -0.069 0.000 0.929 330 M CB 0.732 33.355 32.600 0.038 0.000 1.504 330 M HN 0.548 nan 8.290 nan 0.000 0.419 331 Y N 1.109 121.430 120.300 0.035 0.000 2.313 331 Y HA 0.349 4.898 4.550 -0.001 0.000 0.332 331 Y C 1.029 176.927 175.900 -0.003 0.000 1.071 331 Y CA -0.343 57.767 58.100 0.017 0.000 1.169 331 Y CB 1.204 39.673 38.460 0.015 0.000 1.192 331 Y HN 0.647 nan 8.280 nan 0.000 0.487 332 S N 2.763 118.542 115.700 0.130 0.000 2.422 332 S HA 0.552 5.022 4.470 -0.001 0.000 0.298 332 S C -0.761 173.805 174.600 -0.057 0.000 1.118 332 S CA -0.808 57.402 58.200 0.016 0.000 1.083 332 S CB 0.329 63.542 63.200 0.022 0.000 0.971 332 S HN 0.383 nan 8.310 nan 0.000 0.478 333 V N 4.789 124.525 119.914 -0.296 0.000 2.488 333 V HA 0.479 4.599 4.120 -0.001 0.000 0.277 333 V C -0.143 175.823 176.094 -0.213 0.000 1.046 333 V CA -0.306 61.772 62.300 -0.370 0.000 0.986 333 V CB 0.940 32.126 31.823 -1.061 0.000 0.989 333 V HN 0.834 nan 8.190 nan 0.000 0.475 334 V N 4.643 124.580 119.914 0.038 0.000 2.777 334 V HA 0.294 4.414 4.120 -0.001 0.000 0.306 334 V C -0.115 176.131 176.094 0.254 0.000 1.112 334 V CA -0.820 61.553 62.300 0.121 0.000 0.917 334 V CB 1.965 33.828 31.823 0.067 0.000 1.018 334 V HN 0.963 nan 8.190 nan 0.000 0.426 335 Q N 3.754 123.753 119.800 0.331 0.000 2.308 335 Q HA 0.049 4.388 4.340 -0.001 0.000 0.313 335 Q C 0.288 176.435 176.000 0.246 0.000 1.075 335 Q CA 0.704 56.748 55.803 0.402 0.000 0.995 335 Q CB 0.566 29.506 28.738 0.338 0.000 1.107 335 Q HN 0.643 nan 8.270 nan 0.000 0.380 353 L N 0.030 121.214 121.223 -0.065 0.000 0.606 353 L HA -0.290 4.049 4.340 -0.001 0.000 0.356 353 L C -0.422 176.391 176.870 -0.095 0.000 1.005 353 L CA 0.212 55.015 54.840 -0.061 0.000 1.222 353 L CB -0.750 41.309 42.059 0.000 0.000 0.015 353 L HN 0.426 nan 8.230 nan 0.000 0.100 354 L N 3.001 124.134 121.223 -0.150 0.000 2.349 354 L HA 0.585 4.925 4.340 -0.001 0.000 0.275 354 L C 0.232 177.084 176.870 -0.030 0.000 1.115 354 L CA 0.434 55.142 54.840 -0.220 0.000 0.820 354 L CB 0.929 42.600 42.059 -0.646 0.000 1.135 354 L HN 0.540 nan 8.230 nan 0.000 0.445 355 K N 2.706 123.120 120.400 0.023 0.000 2.642 355 K HA 0.734 5.054 4.320 -0.001 0.000 0.290 355 K C -1.493 175.182 176.600 0.125 0.000 1.006 355 K CA -0.928 55.378 56.287 0.032 0.000 0.869 355 K CB 1.899 34.394 32.500 -0.009 0.000 1.499 355 K HN 0.388 nan 8.250 nan 0.000 0.403 356 F N -2.229 117.768 119.950 0.079 0.000 2.688 356 F HA 0.463 4.990 4.527 0.000 0.000 0.308 356 F C -1.514 174.374 175.800 0.146 0.000 1.117 356 F CA -0.786 57.267 58.000 0.088 0.000 0.976 356 F CB 1.820 40.869 39.000 0.083 0.000 1.291 356 F HN 0.403 nan 8.300 nan 0.000 0.439 357 T N 2.387 117.116 114.554 0.292 0.000 2.867 357 T HA 0.665 5.015 4.350 -0.001 0.000 0.282 357 T C -0.624 174.337 174.700 0.434 0.000 1.000 357 T CA -0.313 61.929 62.100 0.236 0.000 1.042 357 T CB 1.018 69.994 68.868 0.180 0.000 0.973 357 T HN 1.074 nan 8.240 nan 0.000 0.465 358 C N 2.194 121.681 119.300 0.311 0.000 3.239 358 C HA 0.755 5.215 4.460 -0.001 0.000 0.317 358 C C -0.393 174.669 174.990 0.119 0.000 1.310 358 C CA -1.776 57.379 59.018 0.229 0.000 1.371 358 C CB 0.408 28.276 27.740 0.213 0.000 1.714 358 C HN 0.930 nan 8.230 nan 0.000 0.473 359 N N 1.414 120.107 118.700 -0.011 0.000 2.458 359 N HA 0.373 5.113 4.740 -0.001 0.000 0.258 359 N C 1.116 176.658 175.510 0.052 0.000 1.219 359 N CA 0.336 53.368 53.050 -0.030 0.000 0.902 359 N CB 0.764 39.106 38.487 -0.242 0.000 1.076 359 N HN 1.241 nan 8.380 nan 0.000 0.455 360 A N 2.067 124.970 122.820 0.139 0.000 1.985 360 A HA -0.269 4.051 4.320 -0.001 0.000 0.223 360 A C 2.027 179.703 177.584 0.152 0.000 1.189 360 A CA 2.300 54.546 52.037 0.349 0.000 0.658 360 A CB -1.330 17.849 19.000 0.297 0.000 0.820 360 A HN 0.828 nan 8.150 nan 0.000 0.464 361 T N -0.441 114.129 114.554 0.028 0.000 3.148 361 T HA 0.025 4.375 4.350 -0.001 0.000 0.253 361 T C 0.640 175.295 174.700 -0.075 0.000 1.134 361 T CA -0.038 62.045 62.100 -0.027 0.000 1.051 361 T CB -0.972 67.868 68.868 -0.047 0.000 0.959 361 T HN 0.611 nan 8.240 nan 0.000 0.525 362 N N 2.009 120.656 118.700 -0.088 0.000 2.475 362 N HA -0.012 4.728 4.740 -0.001 0.000 0.267 362 N C -0.720 174.736 175.510 -0.091 0.000 1.169 362 N CA -0.021 52.952 53.050 -0.129 0.000 0.947 362 N CB 0.551 38.935 38.487 -0.172 0.000 1.061 362 N HN 0.385 nan 8.380 nan 0.000 0.466 363 E N 4.044 124.185 120.200 -0.099 0.000 1.944 363 E HA 0.092 4.441 4.350 -0.001 0.000 0.272 363 E C -0.190 176.314 176.600 -0.160 0.000 1.195 363 E CA -0.147 56.153 56.400 -0.166 0.000 0.926 363 E CB 0.613 30.113 29.700 -0.334 0.000 1.051 363 E HN 0.463 nan 8.360 nan 0.000 0.404 364 L N 2.830 123.961 121.223 -0.153 0.000 2.490 364 L HA 0.030 4.370 4.340 -0.001 0.000 0.274 364 L C 0.138 176.853 176.870 -0.259 0.000 1.201 364 L CA -0.258 54.482 54.840 -0.165 0.000 0.869 364 L CB 0.451 42.410 42.059 -0.166 0.000 1.123 364 L HN 0.295 nan 8.230 nan 0.000 0.484 365 V N 5.326 125.103 119.914 -0.229 0.000 2.304 365 V HA 0.164 4.284 4.120 -0.001 0.000 0.262 365 V C 0.395 176.323 176.094 -0.276 0.000 1.061 365 V CA -0.302 61.864 62.300 -0.224 0.000 0.872 365 V CB 1.024 32.778 31.823 -0.116 0.000 1.077 365 V HN 0.564 nan 8.190 nan 0.000 0.480 366 V N 3.799 123.446 119.914 -0.444 0.000 3.267 366 V HA 0.771 4.891 4.120 -0.001 0.000 0.317 366 V C -0.205 175.625 176.094 -0.440 0.000 1.131 366 V CA -1.087 60.930 62.300 -0.472 0.000 1.031 366 V CB 2.057 33.516 31.823 -0.607 0.000 1.159 366 V HN 0.675 nan 8.190 nan 0.000 0.454 367 R N -0.469 119.765 120.500 -0.444 0.000 2.771 367 R HA 0.783 5.122 4.340 -0.001 0.000 0.274 367 R C -1.419 174.684 176.300 -0.328 0.000 0.987 367 R CA -0.574 55.339 56.100 -0.312 0.000 0.908 367 R CB 2.604 32.577 30.300 -0.545 0.000 1.213 367 R HN 0.922 nan 8.270 nan 0.000 0.468 368 T N 2.761 117.450 114.554 0.224 0.000 3.032 368 T HA 0.356 4.706 4.350 -0.001 0.000 0.312 368 T C -2.755 172.250 174.700 0.507 0.000 1.078 368 T CA -1.292 61.007 62.100 0.332 0.000 1.028 368 T CB 2.259 71.398 68.868 0.452 0.000 1.091 368 T HN 0.366 nan 8.240 nan 0.000 0.457 369 P HA 0.243 nan 4.420 nan 0.000 0.272 369 P C -0.504 177.092 177.300 0.493 0.000 1.223 369 P CA -0.534 62.844 63.100 0.464 0.000 0.784 369 P CB 0.988 32.919 31.700 0.384 0.000 0.923 370 R N 0.658 121.302 120.500 0.239 0.000 2.490 370 R HA 0.518 4.858 4.340 -0.001 0.000 0.278 370 R C 0.408 176.802 176.300 0.158 0.000 1.069 370 R CA -0.126 56.114 56.100 0.233 0.000 1.080 370 R CB 0.728 31.020 30.300 -0.014 0.000 1.030 370 R HN 0.494 nan 8.270 nan 0.000 0.491 371 S N 0.730 116.485 115.700 0.092 0.000 2.588 371 S HA 0.594 5.064 4.470 -0.001 0.000 0.275 371 S C -1.755 172.684 174.600 -0.269 0.000 1.130 371 S CA -0.668 57.397 58.200 -0.225 0.000 0.855 371 S CB 1.943 64.687 63.200 -0.760 0.000 1.116 371 S HN 0.274 nan 8.310 nan 0.000 0.472 372 V N 4.088 123.840 119.914 -0.271 0.000 2.795 372 V HA 0.455 4.574 4.120 -0.001 0.000 0.272 372 V C -0.825 175.152 176.094 -0.195 0.000 1.130 372 V CA -0.440 61.670 62.300 -0.317 0.000 0.931 372 V CB 1.340 32.914 31.823 -0.415 0.000 1.062 372 V HN 0.915 nan 8.190 nan 0.000 0.476 373 R N 5.476 125.875 120.500 -0.169 0.000 2.668 373 R HA 0.731 5.070 4.340 -0.001 0.000 0.279 373 R C -0.639 175.608 176.300 -0.088 0.000 0.976 373 R CA -0.836 55.198 56.100 -0.110 0.000 0.978 373 R CB 1.690 31.936 30.300 -0.090 0.000 1.133 373 R HN 0.671 nan 8.270 nan 0.000 0.484 374 R N 4.903 125.365 120.500 -0.065 0.000 2.476 374 R HA 0.412 4.751 4.340 -0.001 0.000 0.305 374 R C -1.140 175.153 176.300 -0.012 0.000 0.965 374 R CA -0.568 55.500 56.100 -0.053 0.000 0.867 374 R CB 1.180 31.424 30.300 -0.093 0.000 1.176 374 R HN 0.699 nan 8.270 nan 0.000 0.447 375 L N -0.184 121.062 121.223 0.038 0.000 2.389 375 L HA 0.711 5.051 4.340 -0.001 0.000 0.249 375 L C -0.860 176.109 176.870 0.165 0.000 1.083 375 L CA -0.866 54.021 54.840 0.079 0.000 0.876 375 L CB 2.246 44.330 42.059 0.043 0.000 1.489 375 L HN 0.530 nan 8.230 nan 0.000 0.412 376 S N 0.481 116.257 115.700 0.126 0.000 2.438 376 S HA 0.642 5.112 4.470 -0.001 0.000 0.316 376 S C -0.592 174.029 174.600 0.034 0.000 1.084 376 S CA -0.726 57.530 58.200 0.093 0.000 1.107 376 S CB 1.235 64.466 63.200 0.052 0.000 0.981 376 S HN 0.865 nan 8.310 nan 0.000 0.466 377 R N 2.028 122.542 120.500 0.023 0.000 2.599 377 R HA 0.524 4.864 4.340 -0.001 0.000 0.295 377 R C -1.038 175.276 176.300 0.023 0.000 0.963 377 R CA -0.394 55.705 56.100 -0.002 0.000 0.883 377 R CB 1.622 31.901 30.300 -0.034 0.000 1.171 377 R HN 0.823 nan 8.270 nan 0.000 0.450 378 T N 2.955 117.519 114.554 0.017 0.000 2.947 378 T HA 0.388 4.738 4.350 -0.001 0.000 0.337 378 T C 0.295 175.022 174.700 0.045 0.000 1.139 378 T CA -0.652 61.495 62.100 0.078 0.000 0.992 378 T CB -0.077 68.811 68.868 0.032 0.000 1.043 378 T HN 0.442 nan 8.240 nan 0.000 0.498 379 I N 3.663 124.247 120.570 0.024 0.000 2.294 379 I HA 0.260 4.430 4.170 -0.001 0.000 0.295 379 I C -0.113 176.053 176.117 0.081 0.000 1.098 379 I CA -0.722 60.523 61.300 -0.092 0.000 1.277 379 I CB 0.089 37.810 38.000 -0.465 0.000 1.434 379 I HN 0.470 nan 8.210 nan 0.000 0.498 380 K N 5.286 125.711 120.400 0.041 0.000 4.854 380 K HA -0.183 4.137 4.320 -0.001 0.000 0.338 380 K C 0.867 177.508 176.600 0.067 0.000 1.013 380 K CA 0.738 57.054 56.287 0.048 0.000 1.072 380 K CB -1.777 30.750 32.500 0.045 0.000 1.642 380 K HN 1.140 nan 8.250 nan 0.000 0.426 381 G N -1.153 107.673 108.800 0.043 0.000 2.322 381 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.264 381 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.264 381 G C 0.292 175.204 174.900 0.020 0.000 0.992 381 G CA 0.514 45.629 45.100 0.025 0.000 0.624 381 G HN 0.489 nan 8.290 nan 0.000 0.543 382 V N 1.168 121.127 119.914 0.074 0.000 2.483 382 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 382 V C 0.110 176.237 176.094 0.054 0.000 1.035 382 V CA -0.763 61.529 62.300 -0.013 0.000 0.896 382 V CB 1.751 33.489 31.823 -0.142 0.000 0.986 382 V HN 0.380 nan 8.190 nan 0.000 0.447 383 E N 4.217 124.347 120.200 -0.117 0.000 2.130 383 E HA 0.424 4.773 4.350 -0.001 0.000 0.284 383 E C -1.468 174.991 176.600 -0.234 0.000 1.018 383 E CA -0.272 56.071 56.400 -0.096 0.000 0.817 383 E CB 0.934 30.534 29.700 -0.168 0.000 1.078 383 E HN 0.572 nan 8.360 nan 0.000 0.396 384 Y N 1.099 121.240 120.300 -0.266 0.000 2.596 384 Y HA 0.428 4.978 4.550 -0.001 0.000 0.326 384 Y C -0.213 175.444 175.900 -0.406 0.000 1.167 384 Y CA -1.336 56.563 58.100 -0.336 0.000 1.246 384 Y CB 0.799 39.148 38.460 -0.185 0.000 1.347 384 Y HN 0.393 nan 8.280 nan 0.000 0.515 385 F N 1.063 120.837 119.950 -0.295 0.000 2.403 385 F HA 0.322 4.848 4.527 -0.001 0.000 0.355 385 F C -0.015 175.690 175.800 -0.159 0.000 1.119 385 F CA -1.528 56.275 58.000 -0.328 0.000 1.007 385 F CB 1.188 39.819 39.000 -0.615 0.000 1.194 385 F HN 0.421 nan 8.300 nan 0.000 0.443 386 E N 3.177 123.483 120.200 0.176 0.000 2.166 386 E HA 0.560 4.910 4.350 -0.001 0.000 0.275 386 E C -1.534 175.117 176.600 0.085 0.000 0.941 386 E CA -0.495 55.972 56.400 0.112 0.000 0.784 386 E CB 1.532 31.266 29.700 0.056 0.000 1.115 386 E HN 0.350 nan 8.360 nan 0.000 0.399 387 V N 7.048 127.008 119.914 0.076 0.000 2.266 387 V HA 0.273 4.393 4.120 -0.001 0.000 0.271 387 V C 0.043 176.126 176.094 -0.018 0.000 1.032 387 V CA -0.521 61.788 62.300 0.015 0.000 0.806 387 V CB 0.326 32.162 31.823 0.021 0.000 1.052 387 V HN 0.659 nan 8.190 nan 0.000 0.449 388 I N 4.881 125.430 120.570 -0.035 0.000 2.474 388 I HA 0.531 4.701 4.170 -0.001 0.000 0.287 388 I C 0.752 176.807 176.117 -0.104 0.000 1.048 388 I CA 0.423 61.705 61.300 -0.029 0.000 1.383 388 I CB 1.323 39.321 38.000 -0.004 0.000 1.412 388 I HN 0.702 nan 8.210 nan 0.000 0.531 389 T N 1.801 116.331 114.554 -0.040 0.000 2.787 389 T HA 0.540 4.889 4.350 -0.001 0.000 0.297 389 T C -0.892 173.976 174.700 0.280 0.000 1.221 389 T CA -0.716 61.339 62.100 -0.075 0.000 1.006 389 T CB 1.686 70.406 68.868 -0.247 0.000 1.328 389 T HN 0.090 nan 8.240 nan 0.000 0.509 390 F N 2.262 122.280 119.950 0.113 0.000 2.375 390 F HA 0.531 5.058 4.527 -0.000 0.000 0.361 390 F C 0.465 176.417 175.800 0.253 0.000 1.117 390 F CA -1.417 56.681 58.000 0.164 0.000 1.037 390 F CB 1.143 40.293 39.000 0.249 0.000 1.192 390 F HN 0.792 nan 8.300 nan 0.000 0.452 391 E N 2.704 122.995 120.200 0.151 0.000 2.392 391 E HA 0.516 4.866 4.350 -0.001 0.000 0.269 391 E C -0.949 175.411 176.600 -0.399 0.000 0.924 391 E CA -1.196 55.203 56.400 -0.001 0.000 0.784 391 E CB 2.336 32.117 29.700 0.134 0.000 1.292 391 E HN 0.175 nan 8.360 nan 0.000 0.447 392 M N 1.066 120.361 119.600 -0.509 0.000 2.250 392 M HA 0.457 4.937 4.480 -0.001 0.000 0.344 392 M C 0.289 176.411 176.300 -0.296 0.000 1.150 392 M CA 0.378 55.342 55.300 -0.559 0.000 1.147 392 M CB 0.912 33.209 32.600 -0.504 0.000 1.498 392 M HN 0.956 nan 8.290 nan 0.000 0.461 393 G N 2.616 111.248 108.800 -0.280 0.000 2.635 393 G HA2 0.554 4.513 3.960 -0.001 0.000 0.194 393 G HA3 0.554 4.513 3.960 -0.001 0.000 0.194 393 G C -1.841 172.970 174.900 -0.149 0.000 1.198 393 G CA -0.473 44.526 45.100 -0.169 0.000 0.972 393 G HN 0.646 nan 8.290 nan 0.000 0.520 394 Q N -0.938 118.796 119.800 -0.109 0.000 2.482 394 Q HA 0.703 5.042 4.340 -0.001 0.000 0.286 394 Q C -1.665 174.294 176.000 -0.070 0.000 1.007 394 Q CA -1.192 54.563 55.803 -0.081 0.000 0.801 394 Q CB 2.625 31.329 28.738 -0.056 0.000 1.455 394 Q HN 0.571 nan 8.270 nan 0.000 0.398 395 K N 1.014 121.381 120.400 -0.055 0.000 2.615 395 K HA 0.379 4.699 4.320 -0.001 0.000 0.249 395 K C -1.529 175.051 176.600 -0.034 0.000 0.977 395 K CA -0.659 55.599 56.287 -0.047 0.000 0.833 395 K CB 1.824 34.291 32.500 -0.055 0.000 1.208 395 K HN 0.444 nan 8.250 nan 0.000 0.443 396 K N 2.274 122.657 120.400 -0.028 0.000 2.586 396 K HA 0.210 4.530 4.320 -0.001 0.000 0.280 396 K C -0.554 176.035 176.600 -0.019 0.000 0.972 396 K CA 1.062 57.336 56.287 -0.021 0.000 1.040 396 K CB 0.270 32.759 32.500 -0.019 0.000 0.870 396 K HN 0.755 nan 8.250 nan 0.000 0.497 397 A N 5.752 128.563 122.820 -0.014 0.000 2.320 397 A HA 0.501 4.820 4.320 -0.001 0.000 0.334 397 A C -1.773 175.807 177.584 -0.007 0.000 1.147 397 A CA -1.493 50.537 52.037 -0.011 0.000 0.820 397 A CB 0.734 19.729 19.000 -0.008 0.000 1.218 397 A HN 0.669 nan 8.150 nan 0.000 0.482 398 P HA -0.196 nan 4.420 nan 0.000 0.212 398 P C 0.612 177.913 177.300 0.001 0.000 1.178 398 P CA 1.911 65.010 63.100 -0.001 0.000 0.915 398 P CB -0.035 31.667 31.700 0.003 0.000 0.788 399 D N -1.572 118.830 120.400 0.004 0.000 2.407 399 D HA 0.004 4.644 4.640 -0.001 0.000 0.234 399 D C 1.297 177.598 176.300 0.001 0.000 1.029 399 D CA 1.028 55.031 54.000 0.005 0.000 0.937 399 D CB -1.186 39.620 40.800 0.008 0.000 0.882 399 D HN 0.337 nan 8.370 nan 0.000 0.531 400 G N -0.377 108.422 108.800 -0.001 0.000 2.199 400 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.254 400 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.254 400 G C 0.485 175.382 174.900 -0.005 0.000 0.982 400 G CA 0.075 45.173 45.100 -0.004 0.000 0.632 400 G HN 0.529 nan 8.290 nan 0.000 0.529 401 R N -0.093 120.405 120.500 -0.004 0.000 2.774 401 R HA 0.423 4.762 4.340 -0.001 0.000 0.269 401 R C 0.713 177.007 176.300 -0.009 0.000 1.068 401 R CA -0.281 55.815 56.100 -0.005 0.000 1.180 401 R CB 0.398 30.695 30.300 -0.004 0.000 1.077 401 R HN 0.157 nan 8.270 nan 0.000 0.513 402 I N 2.705 123.269 120.570 -0.010 0.000 2.294 402 I HA 0.101 4.270 4.170 -0.001 0.000 0.295 402 I C -0.190 175.920 176.117 -0.012 0.000 1.098 402 I CA -0.031 61.261 61.300 -0.013 0.000 1.277 402 I CB 0.405 38.396 38.000 -0.014 0.000 1.434 402 I HN 0.218 nan 8.210 nan 0.000 0.498 403 V N 7.423 127.329 119.914 -0.013 0.000 2.347 403 V HA 0.217 4.337 4.120 -0.001 0.000 0.280 403 V C 0.442 176.528 176.094 -0.013 0.000 1.021 403 V CA -0.740 61.557 62.300 -0.005 0.000 0.847 403 V CB 1.427 33.249 31.823 -0.001 0.000 0.990 403 V HN 0.742 nan 8.190 nan 0.000 0.444 404 E N 6.488 126.684 120.200 -0.006 0.000 2.146 404 E HA 0.701 5.051 4.350 -0.001 0.000 0.282 404 E C -1.242 175.337 176.600 -0.035 0.000 0.989 404 E CA -0.777 55.597 56.400 -0.043 0.000 0.799 404 E CB 1.584 31.254 29.700 -0.050 0.000 1.088 404 E HN 0.431 nan 8.360 nan 0.000 0.397 405 L N 0.279 121.398 121.223 -0.173 0.000 2.540 405 L HA 0.489 4.828 4.340 -0.001 0.000 0.256 405 L C -0.487 175.956 176.870 -0.712 0.000 1.001 405 L CA -1.483 53.127 54.840 -0.384 0.000 0.843 405 L CB 0.456 42.516 42.059 0.002 0.000 1.436 405 L HN 0.321 nan 8.230 nan 0.000 0.410 406 V N 0.993 120.142 119.914 -1.275 0.000 2.872 406 V HA 0.298 4.418 4.120 -0.001 0.000 0.307 406 V C 0.303 176.049 176.094 -0.580 0.000 1.072 406 V CA 0.213 61.903 62.300 -1.016 0.000 1.148 406 V CB 0.985 32.166 31.823 -1.070 0.000 0.954 406 V HN 0.798 nan 8.190 nan 0.000 0.490 407 K N 2.471 122.598 120.400 -0.455 0.000 2.523 407 K HA 0.353 4.673 4.320 -0.001 0.000 0.257 407 K C -0.813 175.667 176.600 -0.200 0.000 0.932 407 K CA -0.728 55.381 56.287 -0.297 0.000 0.812 407 K CB 2.006 34.384 32.500 -0.203 0.000 1.326 407 K HN 0.802 nan 8.250 nan 0.000 0.433 408 E N 2.523 122.639 120.200 -0.140 0.000 2.324 408 E HA 0.233 4.583 4.350 -0.001 0.000 0.271 408 E C -1.215 175.430 176.600 0.075 0.000 1.028 408 E CA -0.439 56.015 56.400 0.091 0.000 0.890 408 E CB 0.886 30.691 29.700 0.175 0.000 1.004 408 E HN 0.207 nan 8.360 nan 0.000 0.431 409 V N 3.324 123.308 119.914 0.115 0.000 2.823 409 V HA 0.432 4.552 4.120 -0.001 0.000 0.312 409 V C -0.261 175.867 176.094 0.057 0.000 1.072 409 V CA -0.740 61.598 62.300 0.063 0.000 0.937 409 V CB 1.951 33.808 31.823 0.058 0.000 1.013 409 V HN 0.715 nan 8.190 nan 0.000 0.430 410 S N 2.862 118.585 115.700 0.038 0.000 2.677 410 S HA 0.852 5.321 4.470 -0.001 0.000 0.304 410 S C -1.349 173.277 174.600 0.044 0.000 1.108 410 S CA -0.691 57.530 58.200 0.034 0.000 0.944 410 S CB 1.615 64.826 63.200 0.019 0.000 1.127 410 S HN 0.664 nan 8.310 nan 0.000 0.511 411 K N 1.378 121.815 120.400 0.062 0.000 2.569 411 K HA 0.473 4.792 4.320 -0.001 0.000 0.259 411 K C -1.318 175.375 176.600 0.155 0.000 0.932 411 K CA -0.574 55.774 56.287 0.103 0.000 0.833 411 K CB 1.505 34.068 32.500 0.106 0.000 1.340 411 K HN 0.631 nan 8.250 nan 0.000 0.429 412 S N 0.575 116.402 115.700 0.212 0.000 2.998 412 S HA 0.841 5.311 4.470 -0.001 0.000 0.323 412 S C -1.682 173.231 174.600 0.522 0.000 1.141 412 S CA -0.792 57.573 58.200 0.275 0.000 0.873 412 S CB 1.362 64.644 63.200 0.137 0.000 1.315 412 S HN 0.694 nan 8.310 nan 0.000 0.637 413 Y N -3.037 117.472 120.300 0.348 0.000 2.575 413 Y HA 0.259 4.808 4.550 -0.001 0.000 0.363 413 Y C -3.837 172.114 175.900 0.085 0.000 1.374 413 Y CA -1.480 56.756 58.100 0.226 0.000 1.681 413 Y CB -1.077 37.466 38.460 0.138 0.000 1.347 413 Y HN 0.397 nan 8.280 nan 0.000 0.541 414 P HA 0.074 nan 4.420 nan 0.000 0.266 414 P C 1.083 178.137 177.300 -0.410 0.000 1.193 414 P CA -0.182 62.577 63.100 -0.569 0.000 0.770 414 P CB 0.680 32.097 31.700 -0.471 0.000 0.836 415 I N 0.875 121.136 120.570 -0.516 0.000 2.286 415 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 415 I C 2.000 178.006 176.117 -0.185 0.000 1.115 415 I CA 1.607 62.590 61.300 -0.528 0.000 1.392 415 I CB -1.811 35.833 38.000 -0.594 0.000 1.065 415 I HN 0.347 nan 8.210 nan 0.000 0.418 416 S N 1.165 116.766 115.700 -0.165 0.000 2.461 416 S HA -0.302 4.167 4.470 -0.001 0.000 0.266 416 S C 1.557 176.167 174.600 0.017 0.000 1.138 416 S CA 2.232 60.389 58.200 -0.071 0.000 1.146 416 S CB -0.698 62.456 63.200 -0.078 0.000 1.042 416 S HN 0.631 nan 8.310 nan 0.000 0.448 417 E N 0.998 121.258 120.200 0.099 0.000 2.511 417 E HA 0.380 4.730 4.350 -0.001 0.000 0.196 417 E C 1.023 177.755 176.600 0.220 0.000 1.066 417 E CA 0.165 56.662 56.400 0.162 0.000 0.871 417 E CB -0.263 29.564 29.700 0.212 0.000 0.863 417 E HN 0.558 nan 8.360 nan 0.000 0.520 418 G N 1.622 110.574 108.800 0.253 0.000 2.755 418 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.686 418 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.686 418 G C -2.154 173.058 174.900 0.520 0.000 1.427 418 G CA -0.689 44.604 45.100 0.321 0.000 0.873 418 G HN -0.064 nan 8.290 nan 0.000 0.580 419 P HA -0.149 nan 4.420 nan 0.000 0.217 419 P C 1.597 178.958 177.300 0.101 0.000 1.148 419 P CA 1.768 64.888 63.100 0.032 0.000 0.834 419 P CB 0.116 31.738 31.700 -0.129 0.000 0.783 420 E N 0.386 120.658 120.200 0.121 0.000 2.330 420 E HA -0.322 4.027 4.350 -0.001 0.000 0.239 420 E C 2.036 178.633 176.600 -0.004 0.000 1.097 420 E CA 2.464 58.896 56.400 0.053 0.000 1.031 420 E CB -0.917 28.819 29.700 0.061 0.000 0.885 420 E HN 0.165 nan 8.360 nan 0.000 0.479 421 R N -0.357 120.116 120.500 -0.045 0.000 2.090 421 R HA 0.063 4.403 4.340 -0.001 0.000 0.228 421 R C 2.044 178.276 176.300 -0.114 0.000 1.110 421 R CA 1.247 57.184 56.100 -0.271 0.000 0.973 421 R CB -0.410 29.316 30.300 -0.956 0.000 0.869 421 R HN 0.260 nan 8.270 nan 0.000 0.440 422 A N 1.660 124.546 122.820 0.109 0.000 2.037 422 A HA -0.241 4.079 4.320 -0.001 0.000 0.200 422 A C 1.333 178.907 177.584 -0.017 0.000 1.230 422 A CA 1.723 53.810 52.037 0.083 0.000 0.695 422 A CB -1.203 17.751 19.000 -0.076 0.000 0.883 422 A HN 0.555 nan 8.150 nan 0.000 0.502 423 N N 0.662 119.323 118.700 -0.064 0.000 1.766 423 N HA -0.376 4.364 4.740 -0.001 0.000 0.130 423 N C 1.413 176.910 175.510 -0.022 0.000 0.518 423 N CA 2.869 55.889 53.050 -0.050 0.000 0.812 423 N CB -0.897 37.557 38.487 -0.056 0.000 0.765 423 N HN 0.861 nan 8.380 nan 0.000 1.327 424 E N 0.413 120.599 120.200 -0.024 0.000 2.233 424 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 424 E C 1.892 178.493 176.600 0.002 0.000 1.004 424 E CA 1.193 57.583 56.400 -0.016 0.000 0.819 424 E CB -0.397 29.284 29.700 -0.033 0.000 0.738 424 E HN 0.582 nan 8.360 nan 0.000 0.478 425 L N 0.633 121.860 121.223 0.007 0.000 2.071 425 L HA -0.095 4.245 4.340 -0.001 0.000 0.201 425 L C 2.485 179.396 176.870 0.069 0.000 1.076 425 L CA 0.717 55.578 54.840 0.036 0.000 0.755 425 L CB -0.146 41.931 42.059 0.031 0.000 0.915 425 L HN 0.080 nan 8.230 nan 0.000 0.445 426 V N 0.418 120.350 119.914 0.029 0.000 2.222 426 V HA -0.350 3.770 4.120 -0.001 0.000 0.252 426 V C 2.552 178.706 176.094 0.101 0.000 1.060 426 V CA 2.192 64.511 62.300 0.030 0.000 1.027 426 V CB -0.876 30.934 31.823 -0.021 0.000 0.644 426 V HN 0.490 nan 8.190 nan 0.000 0.448 427 E N -0.127 120.105 120.200 0.053 0.000 2.160 427 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 427 E C 2.462 179.097 176.600 0.059 0.000 0.991 427 E CA 1.555 57.984 56.400 0.049 0.000 0.810 427 E CB -0.528 29.182 29.700 0.018 0.000 0.742 427 E HN 0.571 nan 8.360 nan 0.000 0.466 428 S N -0.414 115.325 115.700 0.065 0.000 2.399 428 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 428 S C 1.808 176.457 174.600 0.082 0.000 1.022 428 S CA 0.836 59.069 58.200 0.056 0.000 0.983 428 S CB -0.146 63.086 63.200 0.052 0.000 0.803 428 S HN 0.399 nan 8.310 nan 0.000 0.480 429 Y N 2.000 122.296 120.300 -0.005 0.000 2.231 429 Y HA 0.084 4.634 4.550 -0.000 0.000 0.294 429 Y C 2.335 178.226 175.900 -0.015 0.000 1.120 429 Y CA 1.161 59.261 58.100 0.000 0.000 1.141 429 Y CB -0.153 38.313 38.460 0.010 0.000 1.022 429 Y HN 0.087 nan 8.280 nan 0.000 0.523 430 R N 0.866 121.482 120.500 0.193 0.000 2.127 430 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 430 R C 1.744 178.019 176.300 -0.041 0.000 1.134 430 R CA 1.382 57.528 56.100 0.077 0.000 0.975 430 R CB -0.638 29.715 30.300 0.088 0.000 0.865 430 R HN 0.299 nan 8.270 nan 0.000 0.447 431 K N 0.965 121.344 120.400 -0.034 0.000 2.469 431 K HA 0.171 4.490 4.320 -0.001 0.000 0.201 431 K C 1.024 177.574 176.600 -0.083 0.000 1.028 431 K CA 0.246 56.502 56.287 -0.051 0.000 1.170 431 K CB 0.309 32.793 32.500 -0.026 0.000 0.874 431 K HN 0.057 nan 8.250 nan 0.000 0.507 432 A N -0.032 122.702 122.820 -0.143 0.000 2.081 432 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 432 A C 0.830 178.308 177.584 -0.177 0.000 1.158 432 A CA 0.439 52.375 52.037 -0.169 0.000 0.724 432 A CB 0.189 19.033 19.000 -0.260 0.000 0.826 432 A HN 0.276 nan 8.150 nan 0.000 0.463 433 S N -0.986 114.593 115.700 -0.203 0.000 2.579 433 S HA 0.317 4.786 4.470 -0.001 0.000 0.272 433 S C -0.017 174.480 174.600 -0.171 0.000 1.141 433 S CA -0.145 57.939 58.200 -0.193 0.000 0.843 433 S CB 0.860 63.899 63.200 -0.268 0.000 1.122 433 S HN 0.439 nan 8.310 nan 0.000 0.468 434 N N 1.587 120.194 118.700 -0.154 0.000 2.336 434 N HA 0.118 4.858 4.740 -0.001 0.000 0.189 434 N C -0.473 174.930 175.510 -0.177 0.000 1.113 434 N CA -0.161 52.809 53.050 -0.134 0.000 0.858 434 N CB 0.110 38.538 38.487 -0.098 0.000 0.970 434 N HN 0.446 nan 8.380 nan 0.000 0.471 435 K N -0.339 119.906 120.400 -0.259 0.000 2.375 435 K HA 0.575 4.895 4.320 -0.001 0.000 0.249 435 K C -0.384 175.982 176.600 -0.392 0.000 0.942 435 K CA -0.775 55.284 56.287 -0.381 0.000 0.806 435 K CB 2.036 34.203 32.500 -0.555 0.000 1.227 435 K HN -0.076 nan 8.250 nan 0.000 0.430 436 A N 1.720 124.330 122.820 -0.350 0.000 2.302 436 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 436 A C -0.513 177.025 177.584 -0.075 0.000 1.243 436 A CA 0.545 52.481 52.037 -0.167 0.000 0.856 436 A CB -0.682 18.304 19.000 -0.023 0.000 0.893 436 A HN 0.656 nan 8.150 nan 0.000 0.491 437 Y N -5.576 114.658 120.300 -0.111 0.000 2.689 437 Y HA 0.727 5.276 4.550 -0.001 0.000 0.333 437 Y C -1.320 174.475 175.900 -0.175 0.000 1.208 437 Y CA -3.124 54.935 58.100 -0.068 0.000 1.055 437 Y CB 0.276 38.812 38.460 0.127 0.000 1.304 437 Y HN -0.122 nan 8.280 nan 0.000 0.455 438 F N 1.430 121.642 119.950 0.436 0.000 2.410 438 F HA 0.449 4.976 4.527 -0.001 0.000 0.349 438 F C 0.121 176.216 175.800 0.491 0.000 1.117 438 F CA -0.584 57.594 58.000 0.297 0.000 1.104 438 F CB 1.681 40.712 39.000 0.053 0.000 1.122 438 F HN 0.505 nan 8.300 nan 0.000 0.483 439 E N 5.522 126.087 120.200 0.608 0.000 2.167 439 E HA 0.129 4.478 4.350 -0.001 0.000 0.247 439 E C -0.861 176.018 176.600 0.465 0.000 0.961 439 E CA -0.367 56.326 56.400 0.488 0.000 0.797 439 E CB 0.833 30.755 29.700 0.370 0.000 1.182 439 E HN 0.563 nan 8.360 nan 0.000 0.437 440 W N 1.372 122.715 121.300 0.071 0.000 3.698 440 W HA 0.618 5.278 4.660 -0.001 0.000 0.348 440 W C -0.541 175.955 176.519 -0.039 0.000 1.157 440 W CA -0.876 56.473 57.345 0.007 0.000 0.951 440 W CB -0.222 29.226 29.460 -0.020 0.000 1.671 440 W HN 0.135 nan 8.180 nan 0.000 0.615 441 T N -0.606 113.882 114.554 -0.110 0.000 2.841 441 T HA 0.762 5.112 4.350 -0.001 0.000 0.296 441 T C -1.010 173.477 174.700 -0.355 0.000 1.166 441 T CA -0.796 61.088 62.100 -0.360 0.000 1.007 441 T CB 2.398 71.100 68.868 -0.277 0.000 1.253 441 T HN 1.147 nan 8.240 nan 0.000 0.511 442 I N -0.152 120.203 120.570 -0.358 0.000 2.743 442 I HA 0.262 4.432 4.170 -0.001 0.000 0.284 442 I C -1.083 174.923 176.117 -0.184 0.000 1.596 442 I CA -0.624 60.537 61.300 -0.232 0.000 1.066 442 I CB 1.669 39.504 38.000 -0.275 0.000 1.473 442 I HN 0.890 nan 8.210 nan 0.000 0.428 443 E N 5.499 125.625 120.200 -0.124 0.000 2.481 443 E HA 0.056 4.405 4.350 -0.001 0.000 0.263 443 E C 1.108 177.643 176.600 -0.109 0.000 0.992 443 E CA 0.551 56.892 56.400 -0.098 0.000 0.938 443 E CB 0.964 30.625 29.700 -0.065 0.000 0.933 443 E HN 0.713 nan 8.360 nan 0.000 0.453 444 A N 3.850 126.612 122.820 -0.097 0.000 2.070 444 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 444 A C 1.993 179.313 177.584 -0.441 0.000 1.159 444 A CA 1.692 53.617 52.037 -0.187 0.000 0.656 444 A CB -0.432 18.520 19.000 -0.079 0.000 0.800 444 A HN 0.720 nan 8.150 nan 0.000 0.453 445 R N -1.257 119.094 120.500 -0.250 0.000 2.200 445 R HA 0.059 4.398 4.340 -0.001 0.000 0.208 445 R C 0.608 176.816 176.300 -0.154 0.000 1.033 445 R CA 1.158 57.125 56.100 -0.222 0.000 1.000 445 R CB -0.287 30.078 30.300 0.108 0.000 0.906 445 R HN 0.188 nan 8.270 nan 0.000 0.462 446 D N 0.994 121.323 120.400 -0.117 0.000 2.289 446 D HA -0.046 4.594 4.640 -0.001 0.000 0.207 446 D C 1.649 177.899 176.300 -0.083 0.000 0.966 446 D CA 0.334 54.289 54.000 -0.073 0.000 0.868 446 D CB 0.038 40.813 40.800 -0.043 0.000 0.943 446 D HN 0.115 nan 8.370 nan 0.000 0.514 447 L N 1.324 122.471 121.223 -0.127 0.000 2.270 447 L HA -0.235 4.105 4.340 -0.001 0.000 0.217 447 L C 2.040 178.849 176.870 -0.101 0.000 1.107 447 L CA 1.359 56.132 54.840 -0.112 0.000 0.772 447 L CB -0.425 41.554 42.059 -0.133 0.000 0.902 447 L HN -0.008 nan 8.230 nan 0.000 0.439 448 S N -2.091 113.549 115.700 -0.100 0.000 2.436 448 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 448 S C 1.916 176.484 174.600 -0.053 0.000 1.014 448 S CA 0.711 58.867 58.200 -0.074 0.000 0.950 448 S CB -0.625 62.539 63.200 -0.060 0.000 0.784 448 S HN 0.474 nan 8.310 nan 0.000 0.504 449 L N 1.012 122.209 121.223 -0.044 0.000 2.079 449 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 449 L C 0.933 177.782 176.870 -0.035 0.000 1.081 449 L CA 0.754 55.574 54.840 -0.032 0.000 0.752 449 L CB -0.766 41.282 42.059 -0.019 0.000 0.896 449 L HN 0.301 nan 8.230 nan 0.000 0.433 450 L N 0.629 121.836 121.223 -0.027 0.000 2.540 450 L HA 0.035 4.374 4.340 -0.001 0.000 0.276 450 L C 0.900 177.736 176.870 -0.057 0.000 1.212 450 L CA -0.180 54.641 54.840 -0.033 0.000 0.893 450 L CB -0.161 41.894 42.059 -0.007 0.000 1.138 450 L HN 0.054 nan 8.230 nan 0.000 0.491 451 G N 1.224 109.980 108.800 -0.073 0.000 2.355 451 G HA2 0.190 4.149 3.960 -0.001 0.000 0.276 451 G HA3 0.190 4.149 3.960 -0.001 0.000 0.276 451 G C 0.921 175.787 174.900 -0.057 0.000 1.198 451 G CA 0.117 45.174 45.100 -0.071 0.000 0.876 451 G HN 0.805 nan 8.290 nan 0.000 0.478 452 S N 1.960 117.630 115.700 -0.050 0.000 2.565 452 S HA -0.390 4.080 4.470 -0.001 0.000 0.310 452 S C 1.834 176.482 174.600 0.080 0.000 1.244 452 S CA 2.750 60.940 58.200 -0.016 0.000 1.170 452 S CB -0.745 62.433 63.200 -0.036 0.000 1.179 452 S HN 0.797 nan 8.310 nan 0.000 0.441 453 H N -0.990 118.074 119.070 -0.010 0.000 2.270 453 H HA -0.042 4.513 4.556 -0.001 0.000 0.299 453 H C 2.326 177.674 175.328 0.033 0.000 1.077 453 H CA 1.436 57.521 56.048 0.062 0.000 1.294 453 H CB -0.302 29.555 29.762 0.158 0.000 1.371 453 H HN 0.303 nan 8.280 nan 0.000 0.491 454 V N 0.903 120.807 119.914 -0.016 0.000 2.282 454 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 454 V C 2.534 178.581 176.094 -0.079 0.000 1.057 454 V CA 2.134 64.264 62.300 -0.283 0.000 1.032 454 V CB -0.458 31.121 31.823 -0.407 0.000 0.645 454 V HN 0.303 nan 8.190 nan 0.000 0.447 455 R N 0.878 121.347 120.500 -0.053 0.000 2.103 455 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 455 R C 2.357 178.601 176.300 -0.094 0.000 1.132 455 R CA 2.105 58.161 56.100 -0.073 0.000 0.925 455 R CB -0.794 29.450 30.300 -0.094 0.000 0.842 455 R HN 0.309 nan 8.270 nan 0.000 0.430 456 K N -0.321 120.029 120.400 -0.083 0.000 2.218 456 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 456 K C 1.732 178.240 176.600 -0.152 0.000 1.046 456 K CA 1.491 57.691 56.287 -0.146 0.000 0.933 456 K CB -0.196 32.241 32.500 -0.104 0.000 0.728 456 K HN 0.375 nan 8.250 nan 0.000 0.454 457 A N 0.579 123.410 122.820 0.018 0.000 1.874 457 A HA -0.027 4.293 4.320 -0.001 0.000 0.214 457 A C 0.967 178.736 177.584 0.309 0.000 1.189 457 A CA 1.030 53.177 52.037 0.183 0.000 0.615 457 A CB -0.644 18.570 19.000 0.355 0.000 0.830 457 A HN 0.317 nan 8.150 nan 0.000 0.443 458 T N 0.971 115.624 114.554 0.165 0.000 2.933 458 T HA 0.358 4.708 4.350 -0.001 0.000 0.306 458 T C -0.394 174.426 174.700 0.199 0.000 1.045 458 T CA 0.968 63.121 62.100 0.088 0.000 1.143 458 T CB -0.357 68.550 68.868 0.065 0.000 1.003 458 T HN 0.525 nan 8.240 nan 0.000 0.540 459 Y N -0.884 119.571 120.300 0.258 0.000 2.571 459 Y HA 0.619 5.169 4.550 -0.001 0.000 0.341 459 Y C -0.365 175.550 175.900 0.024 0.000 1.076 459 Y CA -1.573 56.671 58.100 0.240 0.000 1.029 459 Y CB 1.181 39.663 38.460 0.036 0.000 1.308 459 Y HN 0.456 nan 8.280 nan 0.000 0.461 460 Q N 0.990 120.754 119.800 -0.060 0.000 2.171 460 Q HA 0.629 4.969 4.340 -0.001 0.000 0.217 460 Q C -0.519 175.508 176.000 0.045 0.000 0.995 460 Q CA -0.674 54.950 55.803 -0.298 0.000 0.979 460 Q CB 1.803 30.080 28.738 -0.770 0.000 1.152 460 Q HN 0.885 nan 8.270 nan 0.000 0.525 461 T N -1.924 112.744 114.554 0.189 0.000 2.901 461 T HA 0.633 4.982 4.350 -0.001 0.000 0.293 461 T C -1.366 173.539 174.700 0.341 0.000 1.084 461 T CA -0.773 61.477 62.100 0.249 0.000 1.008 461 T CB 1.056 69.958 68.868 0.056 0.000 1.170 461 T HN 0.562 nan 8.240 nan 0.000 0.509 462 Y N -0.081 120.304 120.300 0.141 0.000 2.406 462 Y HA 0.853 5.402 4.550 -0.001 0.000 0.340 462 Y C -0.576 175.327 175.900 0.005 0.000 0.975 462 Y CA -1.701 56.408 58.100 0.015 0.000 1.056 462 Y CB 0.994 39.390 38.460 -0.108 0.000 1.210 462 Y HN 0.993 nan 8.280 nan 0.000 0.448 463 A N 5.679 128.564 122.820 0.109 0.000 2.295 463 A HA 0.802 5.121 4.320 -0.001 0.000 0.318 463 A C -2.473 175.182 177.584 0.119 0.000 1.134 463 A CA -2.087 49.974 52.037 0.040 0.000 0.827 463 A CB 0.394 19.415 19.000 0.035 0.000 1.136 463 A HN 0.668 nan 8.150 nan 0.000 0.493 464 P HA 0.176 nan 4.420 nan 0.000 0.274 464 P C -0.695 176.656 177.300 0.085 0.000 1.264 464 P CA 0.085 63.245 63.100 0.101 0.000 0.795 464 P CB 0.559 32.302 31.700 0.072 0.000 1.064 465 I N 1.116 121.731 120.570 0.076 0.000 2.359 465 I HA 0.157 4.326 4.170 -0.001 0.000 0.284 465 I C 1.500 177.667 176.117 0.084 0.000 1.018 465 I CA -0.468 60.879 61.300 0.079 0.000 1.173 465 I CB 1.004 39.045 38.000 0.068 0.000 1.326 465 I HN 0.197 nan 8.210 nan 0.000 0.462 466 L N 5.521 126.801 121.223 0.095 0.000 2.446 466 L HA 0.028 4.368 4.340 -0.001 0.000 0.219 466 L C 0.885 177.818 176.870 0.104 0.000 1.116 466 L CA 0.234 55.121 54.840 0.080 0.000 0.844 466 L CB -0.292 41.806 42.059 0.066 0.000 0.970 466 L HN 0.481 nan 8.230 nan 0.000 0.457 467 Y N 2.580 122.886 120.300 0.010 0.000 2.652 467 Y HA -0.091 4.459 4.550 0.000 0.000 0.344 467 Y C 0.257 176.164 175.900 0.012 0.000 1.254 467 Y CA 0.181 58.288 58.100 0.012 0.000 1.480 467 Y CB 0.340 38.810 38.460 0.016 0.000 1.345 467 Y HN 0.060 nan 8.280 nan 0.000 0.617 468 E N 4.788 124.587 120.200 -0.669 0.000 2.621 468 E HA 0.115 4.465 4.350 -0.001 0.000 0.263 468 E C -0.690 175.575 176.600 -0.558 0.000 1.033 468 E CA -0.770 55.364 56.400 -0.442 0.000 0.778 468 E CB 0.386 29.948 29.700 -0.230 0.000 1.426 468 E HN 0.758 nan 8.360 nan 0.000 0.394 469 N N 1.040 119.511 118.700 -0.383 0.000 2.245 469 N HA 0.011 4.750 4.740 -0.001 0.000 0.269 469 N C 0.304 175.810 175.510 -0.006 0.000 1.278 469 N CA 0.182 53.154 53.050 -0.131 0.000 0.920 469 N CB 0.376 38.954 38.487 0.153 0.000 1.012 469 N HN 0.195 nan 8.380 nan 0.000 0.467 470 D N -4.253 116.226 120.400 0.131 0.000 2.640 470 D HA 0.034 4.674 4.640 -0.001 0.000 0.282 470 D C 0.514 177.014 176.300 0.333 0.000 1.558 470 D CA -0.256 53.864 54.000 0.199 0.000 0.820 470 D CB -0.579 40.298 40.800 0.129 0.000 1.243 470 D HN 0.511 nan 8.370 nan 0.000 0.456 471 H N -0.505 118.717 119.070 0.253 0.000 2.523 471 H HA -0.179 4.377 4.556 -0.001 0.000 0.296 471 H C 1.249 176.770 175.328 0.321 0.000 1.106 471 H CA 1.141 57.313 56.048 0.207 0.000 1.230 471 H CB 0.107 29.947 29.762 0.130 0.000 1.359 471 H HN 0.276 nan 8.280 nan 0.000 0.552 472 F N -1.071 119.150 119.950 0.451 0.000 2.188 472 F HA -0.017 4.510 4.527 -0.001 0.000 0.289 472 F C 2.428 178.456 175.800 0.380 0.000 1.082 472 F CA 0.573 58.820 58.000 0.411 0.000 1.282 472 F CB -0.900 38.310 39.000 0.351 0.000 1.060 472 F HN 0.040 nan 8.300 nan 0.000 0.493 473 F N 1.029 121.178 119.950 0.333 0.000 2.120 473 F HA -0.288 4.239 4.527 -0.001 0.000 0.300 473 F C 2.190 178.051 175.800 0.101 0.000 1.095 473 F CA 1.771 59.879 58.000 0.180 0.000 1.249 473 F CB -0.310 38.773 39.000 0.139 0.000 0.995 473 F HN -0.041 nan 8.300 nan 0.000 0.480 474 D N -0.214 120.334 120.400 0.247 0.000 2.173 474 D HA -0.322 4.318 4.640 -0.001 0.000 0.205 474 D C 1.878 178.173 176.300 -0.008 0.000 1.002 474 D CA 1.961 56.008 54.000 0.078 0.000 0.881 474 D CB -1.301 39.547 40.800 0.081 0.000 1.062 474 D HN 0.402 nan 8.370 nan 0.000 0.459 475 Y N 0.579 120.854 120.300 -0.042 0.000 2.321 475 Y HA -0.241 4.308 4.550 -0.001 0.000 0.277 475 Y C 1.024 176.848 175.900 -0.126 0.000 1.237 475 Y CA 1.248 59.296 58.100 -0.087 0.000 1.278 475 Y CB -0.268 38.127 38.460 -0.109 0.000 0.966 475 Y HN 0.022 nan 8.280 nan 0.000 0.557 476 M N 1.095 120.597 119.600 -0.165 0.000 3.028 476 M HA 0.116 4.595 4.480 -0.001 0.000 0.296 476 M C 0.119 176.240 176.300 -0.299 0.000 1.314 476 M CA 0.107 55.279 55.300 -0.213 0.000 1.383 476 M CB 0.706 33.201 32.600 -0.175 0.000 1.128 476 M HN 0.276 nan 8.290 nan 0.000 0.544 477 Q N 0.465 120.107 119.800 -0.263 0.000 2.486 477 Q HA 0.072 4.412 4.340 -0.001 0.000 0.204 477 Q C 1.622 177.520 176.000 -0.171 0.000 0.736 477 Q CA 0.389 56.063 55.803 -0.216 0.000 0.933 477 Q CB 0.144 28.766 28.738 -0.194 0.000 1.308 477 Q HN 0.494 nan 8.270 nan 0.000 0.469 478 K N 1.563 121.833 120.400 -0.216 0.000 2.243 478 K HA 0.111 4.431 4.320 -0.001 0.000 0.201 478 K C 0.969 177.438 176.600 -0.219 0.000 1.051 478 K CA 0.592 56.763 56.287 -0.194 0.000 0.970 478 K CB -0.432 31.943 32.500 -0.209 0.000 0.755 478 K HN 0.118 nan 8.250 nan 0.000 0.465 479 S N 1.927 117.459 115.700 -0.279 0.000 2.536 479 S HA -0.028 4.441 4.470 -0.001 0.000 0.290 479 S C 0.383 174.802 174.600 -0.302 0.000 1.302 479 S CA -0.182 57.851 58.200 -0.277 0.000 1.037 479 S CB 0.382 63.580 63.200 -0.003 0.000 0.804 479 S HN 0.113 nan 8.310 nan 0.000 0.506 480 K N 1.742 121.791 120.400 -0.585 0.000 3.000 480 K HA 0.307 4.627 4.320 -0.001 0.000 0.239 480 K C -0.932 175.322 176.600 -0.576 0.000 1.269 480 K CA -0.002 56.004 56.287 -0.468 0.000 1.220 480 K CB -0.700 31.578 32.500 -0.370 0.000 1.645 480 K HN 0.741 nan 8.250 nan 0.000 0.423 481 F N -1.380 118.579 119.950 0.015 0.000 2.871 481 F HA 0.083 4.610 4.527 -0.001 0.000 0.344 481 F C 0.182 176.023 175.800 0.069 0.000 1.078 481 F CA -0.797 57.224 58.000 0.034 0.000 1.149 481 F CB -0.331 38.673 39.000 0.008 0.000 1.087 481 F HN 0.362 nan 8.300 nan 0.000 0.557 482 H N 2.502 121.627 119.070 0.092 0.000 3.299 482 H HA -0.168 4.387 4.556 -0.001 0.000 0.284 482 H C -0.121 175.235 175.328 0.047 0.000 0.780 482 H CA -0.634 55.436 56.048 0.035 0.000 0.870 482 H CB -0.564 29.211 29.762 0.022 0.000 1.479 482 H HN 0.350 nan 8.280 nan 0.000 0.308 483 L N 3.610 124.629 121.223 -0.340 0.000 2.877 483 L HA 0.017 4.356 4.340 -0.001 0.000 0.287 483 L C 0.328 176.993 176.870 -0.341 0.000 1.112 483 L CA 1.118 55.763 54.840 -0.325 0.000 0.986 483 L CB -0.404 41.468 42.059 -0.311 0.000 1.384 483 L HN 0.589 nan 8.230 nan 0.000 0.460 484 T N 3.219 117.680 114.554 -0.156 0.000 2.952 484 T HA 0.334 4.684 4.350 -0.001 0.000 0.286 484 T C 0.967 175.662 174.700 -0.009 0.000 1.024 484 T CA -0.531 61.520 62.100 -0.083 0.000 1.029 484 T CB 2.366 71.208 68.868 -0.044 0.000 1.094 484 T HN 0.594 nan 8.240 nan 0.000 0.515 485 I N 0.950 121.527 120.570 0.012 0.000 2.617 485 I HA 0.028 4.198 4.170 -0.001 0.000 0.256 485 I C 1.381 177.528 176.117 0.050 0.000 1.167 485 I CA 1.345 62.675 61.300 0.051 0.000 1.469 485 I CB -0.406 37.615 38.000 0.035 0.000 1.098 485 I HN 0.674 nan 8.210 nan 0.000 0.436 486 E N -0.359 119.844 120.200 0.006 0.000 2.394 486 E HA 0.220 4.570 4.350 -0.001 0.000 0.191 486 E C 1.858 178.437 176.600 -0.035 0.000 1.044 486 E CA 0.413 56.797 56.400 -0.027 0.000 0.939 486 E CB -0.158 29.487 29.700 -0.092 0.000 1.089 486 E HN 0.499 nan 8.360 nan 0.000 0.456 487 G N 3.199 112.012 108.800 0.022 0.000 2.739 487 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 487 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 487 G C -0.806 174.132 174.900 0.064 0.000 1.298 487 G CA 0.795 45.905 45.100 0.017 0.000 0.804 487 G HN 0.229 nan 8.290 nan 0.000 0.623 488 P HA -0.062 nan 4.420 nan 0.000 0.214 488 P C 1.763 179.263 177.300 0.334 0.000 1.163 488 P CA 1.715 65.089 63.100 0.456 0.000 0.889 488 P CB -0.028 31.996 31.700 0.540 0.000 0.790 489 K N -0.350 120.149 120.400 0.165 0.000 1.980 489 K HA -0.150 4.170 4.320 -0.001 0.000 0.223 489 K C 1.997 178.653 176.600 0.094 0.000 1.052 489 K CA 1.451 57.804 56.287 0.110 0.000 0.974 489 K CB -1.641 30.894 32.500 0.059 0.000 0.734 489 K HN -0.142 nan 8.250 nan 0.000 0.447 490 V N 0.908 120.739 119.914 -0.138 0.000 2.357 490 V HA -0.293 3.827 4.120 -0.001 0.000 0.257 490 V C 2.172 178.270 176.094 0.007 0.000 1.082 490 V CA 2.081 64.149 62.300 -0.387 0.000 1.078 490 V CB -0.562 30.976 31.823 -0.474 0.000 0.663 490 V HN 0.280 nan 8.190 nan 0.000 0.455 491 L N 0.132 121.398 121.223 0.072 0.000 2.102 491 L HA 0.191 4.531 4.340 -0.001 0.000 0.202 491 L C 2.460 179.488 176.870 0.263 0.000 1.076 491 L CA 2.102 57.015 54.840 0.122 0.000 0.761 491 L CB -1.176 40.911 42.059 0.047 0.000 0.921 491 L HN 0.178 nan 8.230 nan 0.000 0.444 492 A N -0.726 122.295 122.820 0.335 0.000 1.884 492 A HA -0.373 3.947 4.320 -0.001 0.000 0.219 492 A C 2.366 180.050 177.584 0.166 0.000 1.197 492 A CA 2.391 54.545 52.037 0.195 0.000 0.637 492 A CB -1.545 17.457 19.000 0.003 0.000 0.827 492 A HN 0.661 nan 8.150 nan 0.000 0.450 493 Y N 0.191 120.554 120.300 0.104 0.000 2.081 493 Y HA -0.238 4.312 4.550 -0.001 0.000 0.280 493 Y C 2.102 178.004 175.900 0.004 0.000 1.163 493 Y CA 2.203 60.350 58.100 0.078 0.000 1.135 493 Y CB -0.348 38.291 38.460 0.297 0.000 0.970 493 Y HN 0.232 nan 8.280 nan 0.000 0.498 494 L N -0.422 121.033 121.223 0.387 0.000 2.131 494 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 494 L C 2.380 179.233 176.870 -0.029 0.000 1.092 494 L CA 1.100 56.081 54.840 0.234 0.000 0.759 494 L CB -0.474 41.778 42.059 0.322 0.000 0.903 494 L HN 0.351 nan 8.230 nan 0.000 0.435 495 L N -1.018 120.164 121.223 -0.068 0.000 2.027 495 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 495 L C 2.669 179.368 176.870 -0.284 0.000 1.074 495 L CA 1.443 56.149 54.840 -0.224 0.000 0.745 495 L CB -1.108 40.657 42.059 -0.490 0.000 0.898 495 L HN 0.273 nan 8.230 nan 0.000 0.433 496 G N -0.177 108.338 108.800 -0.475 0.000 2.446 496 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 496 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 496 G C 1.655 176.114 174.900 -0.734 0.000 1.168 496 G CA 0.670 45.111 45.100 -1.099 0.000 0.771 496 G HN 0.261 nan 8.290 nan 0.000 0.551 497 L N -0.976 119.849 121.223 -0.663 0.000 2.127 497 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 497 L C 2.567 179.044 176.870 -0.654 0.000 1.089 497 L CA 1.407 55.867 54.840 -0.633 0.000 0.757 497 L CB -0.164 41.576 42.059 -0.531 0.000 0.899 497 L HN 0.493 nan 8.230 nan 0.000 0.434 498 W N 0.565 121.422 121.300 -0.739 0.000 2.379 498 W HA -0.222 4.437 4.660 -0.001 0.000 0.307 498 W C 2.296 178.604 176.519 -0.351 0.000 1.200 498 W CA 1.284 58.241 57.345 -0.645 0.000 1.297 498 W CB -0.073 29.165 29.460 -0.371 0.000 1.140 498 W HN 0.013 nan 8.180 nan 0.000 0.507 499 I N 0.828 121.186 120.570 -0.353 0.000 2.335 499 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 499 I C 2.390 178.274 176.117 -0.387 0.000 1.129 499 I CA 1.679 62.757 61.300 -0.372 0.000 1.402 499 I CB -2.100 35.845 38.000 -0.092 0.000 1.069 499 I HN 0.163 nan 8.210 nan 0.000 0.424 500 G N 1.160 109.727 108.800 -0.389 0.000 2.524 500 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 500 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 500 G C 0.659 175.404 174.900 -0.259 0.000 1.239 500 G CA 0.646 45.565 45.100 -0.301 0.000 0.798 500 G HN 0.344 nan 8.290 nan 0.000 0.557 501 D N 0.696 120.941 120.400 -0.257 0.000 2.980 501 D HA 0.346 4.986 4.640 -0.001 0.000 0.333 501 D C 0.376 176.624 176.300 -0.087 0.000 1.356 501 D CA -0.101 53.820 54.000 -0.131 0.000 0.847 501 D CB 0.587 41.373 40.800 -0.022 0.000 1.122 501 D HN 0.260 nan 8.370 nan 0.000 0.475 502 G N 0.316 108.920 108.800 -0.328 0.000 2.388 502 G HA2 0.494 4.454 3.960 -0.001 0.000 0.330 502 G HA3 0.494 4.454 3.960 -0.001 0.000 0.330 502 G C -0.293 174.521 174.900 -0.144 0.000 1.142 502 G CA -0.575 44.348 45.100 -0.294 0.000 0.908 502 G HN 0.050 nan 8.290 nan 0.000 0.473 503 L N 1.710 123.088 121.223 0.258 0.000 2.369 503 L HA 0.167 4.506 4.340 -0.001 0.000 0.279 503 L C 1.775 178.948 176.870 0.504 0.000 1.108 503 L CA 0.217 55.226 54.840 0.282 0.000 0.852 503 L CB 1.218 43.443 42.059 0.277 0.000 1.169 503 L HN 0.516 nan 8.230 nan 0.000 0.452 504 S N 1.185 117.097 115.700 0.354 0.000 2.440 504 S HA -0.198 4.271 4.470 -0.001 0.000 0.238 504 S C 1.323 176.347 174.600 0.706 0.000 1.010 504 S CA 1.503 60.025 58.200 0.538 0.000 0.972 504 S CB -0.337 63.016 63.200 0.255 0.000 0.774 504 S HN 0.962 nan 8.310 nan 0.000 0.501 505 D N 0.934 121.624 120.400 0.482 0.000 2.262 505 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 505 D C 0.884 177.183 176.300 -0.002 0.000 0.964 505 D CA 0.055 54.251 54.000 0.326 0.000 0.875 505 D CB 0.048 40.935 40.800 0.144 0.000 0.996 505 D HN 0.398 nan 8.370 nan 0.000 0.497 506 R N -0.572 119.984 120.500 0.093 0.000 2.832 506 R HA 0.722 5.061 4.340 -0.001 0.000 0.271 506 R C -0.564 175.877 176.300 0.235 0.000 0.996 506 R CA -0.929 55.049 56.100 -0.203 0.000 0.977 506 R CB 1.424 31.670 30.300 -0.089 0.000 1.168 506 R HN -0.083 nan 8.270 nan 0.000 0.482 507 A N 1.517 124.398 122.820 0.101 0.000 2.810 507 A HA 0.133 4.452 4.320 -0.001 0.000 0.247 507 A C -0.180 177.522 177.584 0.195 0.000 1.576 507 A CA 0.155 52.407 52.037 0.358 0.000 1.294 507 A CB -0.661 18.514 19.000 0.290 0.000 0.976 507 A HN 0.649 nan 8.150 nan 0.000 0.631 508 T N -0.067 114.654 114.554 0.278 0.000 2.916 508 T HA 0.745 5.095 4.350 -0.001 0.000 0.292 508 T C -1.187 173.730 174.700 0.361 0.000 1.055 508 T CA -0.373 61.781 62.100 0.090 0.000 1.009 508 T CB 0.789 69.646 68.868 -0.018 0.000 1.118 508 T HN 0.682 nan 8.240 nan 0.000 0.497 509 F N -0.119 119.948 119.950 0.196 0.000 2.650 509 F HA 0.611 5.138 4.527 -0.000 0.000 0.310 509 F C -0.129 175.725 175.800 0.090 0.000 1.112 509 F CA -1.323 56.768 58.000 0.152 0.000 0.986 509 F CB 0.773 39.879 39.000 0.177 0.000 1.285 509 F HN 0.426 nan 8.300 nan 0.000 0.440 510 S N 1.850 117.711 115.700 0.268 0.000 2.455 510 S HA 0.636 5.105 4.470 -0.001 0.000 0.278 510 S C -0.669 174.040 174.600 0.181 0.000 1.216 510 S CA -0.420 57.878 58.200 0.163 0.000 1.055 510 S CB 0.517 63.776 63.200 0.099 0.000 0.939 510 S HN 0.687 nan 8.310 nan 0.000 0.494 511 V N 3.670 123.680 119.914 0.159 0.000 2.581 511 V HA 0.360 4.480 4.120 -0.001 0.000 0.303 511 V C 0.339 176.487 176.094 0.090 0.000 1.041 511 V CA -1.024 61.365 62.300 0.148 0.000 0.907 511 V CB 1.793 33.729 31.823 0.189 0.000 0.994 511 V HN 0.979 nan 8.190 nan 0.000 0.442 512 D N 2.308 122.751 120.400 0.070 0.000 2.458 512 D HA 0.010 4.650 4.640 -0.001 0.000 0.243 512 D C 1.242 177.572 176.300 0.049 0.000 1.146 512 D CA 0.592 54.620 54.000 0.047 0.000 0.877 512 D CB 1.640 42.462 40.800 0.036 0.000 1.176 512 D HN 0.668 nan 8.370 nan 0.000 0.461 513 S N 4.773 120.495 115.700 0.036 0.000 2.345 513 S HA -0.161 4.309 4.470 -0.001 0.000 0.219 513 S C 1.804 176.422 174.600 0.030 0.000 1.031 513 S CA 0.433 58.653 58.200 0.033 0.000 0.984 513 S CB -0.170 63.039 63.200 0.014 0.000 0.874 513 S HN 0.587 nan 8.310 nan 0.000 0.451 514 R N 1.522 122.035 120.500 0.021 0.000 2.276 514 R HA -0.005 4.335 4.340 -0.001 0.000 0.243 514 R C -0.060 176.253 176.300 0.022 0.000 1.161 514 R CA 1.165 57.276 56.100 0.018 0.000 1.007 514 R CB -0.410 29.897 30.300 0.012 0.000 0.867 514 R HN 0.398 nan 8.270 nan 0.000 0.472 515 D N -0.125 120.292 120.400 0.029 0.000 2.494 515 D HA -0.004 4.636 4.640 -0.001 0.000 0.217 515 D C 1.071 177.390 176.300 0.032 0.000 1.153 515 D CA 0.076 54.094 54.000 0.031 0.000 0.954 515 D CB 1.100 41.923 40.800 0.038 0.000 1.034 515 D HN 0.126 nan 8.370 nan 0.000 0.518 516 T N -0.312 114.256 114.554 0.023 0.000 2.668 516 T HA -0.191 4.159 4.350 -0.001 0.000 0.262 516 T C 2.013 176.718 174.700 0.007 0.000 1.045 516 T CA 1.755 63.869 62.100 0.023 0.000 1.152 516 T CB -0.297 68.580 68.868 0.016 0.000 0.864 516 T HN 0.240 nan 8.240 nan 0.000 0.419 517 S N 2.239 117.934 115.700 -0.008 0.000 2.407 517 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 517 S C 2.002 176.584 174.600 -0.030 0.000 1.036 517 S CA 1.470 59.652 58.200 -0.031 0.000 1.013 517 S CB -1.089 62.084 63.200 -0.043 0.000 0.820 517 S HN 0.456 nan 8.310 nan 0.000 0.476 518 L N 0.997 122.222 121.223 0.002 0.000 2.005 518 L HA 0.087 4.427 4.340 -0.001 0.000 0.207 518 L C 2.520 179.397 176.870 0.012 0.000 1.072 518 L CA 1.820 56.672 54.840 0.020 0.000 0.744 518 L CB -0.884 41.208 42.059 0.055 0.000 0.895 518 L HN 0.186 nan 8.230 nan 0.000 0.433 519 M N -0.007 119.612 119.600 0.032 0.000 2.082 519 M HA -0.246 4.233 4.480 -0.001 0.000 0.258 519 M C 2.122 178.425 176.300 0.005 0.000 1.069 519 M CA 1.967 57.292 55.300 0.043 0.000 1.102 519 M CB -1.220 31.421 32.600 0.069 0.000 1.336 519 M HN 0.437 nan 8.290 nan 0.000 0.404 520 E N -1.091 119.098 120.200 -0.018 0.000 2.338 520 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 520 E C 1.967 178.522 176.600 -0.075 0.000 1.007 520 E CA 0.781 57.158 56.400 -0.037 0.000 0.849 520 E CB -0.251 29.427 29.700 -0.036 0.000 0.774 520 E HN 0.265 nan 8.360 nan 0.000 0.506 521 R N 1.207 121.629 120.500 -0.130 0.000 2.080 521 R HA -0.019 4.320 4.340 -0.001 0.000 0.222 521 R C 1.967 178.082 176.300 -0.307 0.000 1.107 521 R CA 0.933 56.843 56.100 -0.317 0.000 0.980 521 R CB -0.708 29.360 30.300 -0.387 0.000 0.879 521 R HN 0.085 nan 8.270 nan 0.000 0.439 522 V N 0.710 120.565 119.914 -0.097 0.000 2.568 522 V HA -0.224 3.896 4.120 -0.001 0.000 0.253 522 V C 1.743 177.878 176.094 0.070 0.000 1.072 522 V CA 2.312 64.649 62.300 0.061 0.000 1.084 522 V CB -0.764 31.149 31.823 0.150 0.000 0.676 522 V HN 0.462 nan 8.190 nan 0.000 0.469 523 T N -0.983 113.581 114.554 0.017 0.000 2.925 523 T HA -0.085 4.264 4.350 -0.001 0.000 0.245 523 T C 1.802 176.542 174.700 0.067 0.000 1.025 523 T CA 0.914 63.031 62.100 0.027 0.000 1.149 523 T CB -0.166 68.686 68.868 -0.026 0.000 0.866 523 T HN 0.552 nan 8.240 nan 0.000 0.437 524 E N 0.086 120.317 120.200 0.051 0.000 2.136 524 E HA -0.280 4.069 4.350 -0.001 0.000 0.208 524 E C 1.782 178.543 176.600 0.268 0.000 1.035 524 E CA 1.682 58.157 56.400 0.126 0.000 0.838 524 E CB -0.180 29.585 29.700 0.108 0.000 0.748 524 E HN 0.499 nan 8.360 nan 0.000 0.459 525 Y N -0.203 120.069 120.300 -0.047 0.000 2.130 525 Y HA 0.004 4.554 4.550 -0.001 0.000 0.287 525 Y C 2.459 178.375 175.900 0.026 0.000 1.124 525 Y CA 0.734 58.818 58.100 -0.027 0.000 1.118 525 Y CB -1.275 37.145 38.460 -0.067 0.000 0.994 525 Y HN 0.166 nan 8.280 nan 0.000 0.497 526 A N 0.217 123.173 122.820 0.228 0.000 1.940 526 A HA -0.266 4.054 4.320 -0.001 0.000 0.221 526 A C 1.976 179.632 177.584 0.120 0.000 1.190 526 A CA 2.286 54.419 52.037 0.161 0.000 0.647 526 A CB -0.691 18.382 19.000 0.120 0.000 0.821 526 A HN 0.578 nan 8.150 nan 0.000 0.457 527 E N -1.400 118.859 120.200 0.098 0.000 2.479 527 E HA 0.025 4.375 4.350 -0.001 0.000 0.193 527 E C 1.549 178.190 176.600 0.068 0.000 1.049 527 E CA 0.124 56.570 56.400 0.077 0.000 0.870 527 E CB 0.132 29.863 29.700 0.053 0.000 0.944 527 E HN 0.595 nan 8.360 nan 0.000 0.492 528 K N 0.267 120.699 120.400 0.055 0.000 2.262 528 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 528 K C 1.900 178.505 176.600 0.010 0.000 1.049 528 K CA 0.141 56.433 56.287 0.008 0.000 0.979 528 K CB 0.364 32.820 32.500 -0.073 0.000 0.773 528 K HN 0.084 nan 8.250 nan 0.000 0.474 529 L N 0.386 121.626 121.223 0.028 0.000 2.313 529 L HA -0.026 4.314 4.340 -0.001 0.000 0.214 529 L C -0.254 176.730 176.870 0.191 0.000 1.119 529 L CA 0.553 55.420 54.840 0.046 0.000 0.809 529 L CB 0.000 42.063 42.059 0.006 0.000 0.933 529 L HN 0.339 nan 8.230 nan 0.000 0.449 530 N N -0.064 118.727 118.700 0.151 0.000 3.829 530 N HA -0.128 4.611 4.740 -0.001 0.000 0.263 530 N C -1.165 174.437 175.510 0.154 0.000 1.029 530 N CA 0.313 53.452 53.050 0.148 0.000 0.673 530 N CB -1.167 37.421 38.487 0.167 0.000 1.294 530 N HN 0.249 nan 8.380 nan 0.000 0.610 531 L N -2.106 119.197 121.223 0.133 0.000 2.513 531 L HA 0.458 4.798 4.340 -0.001 0.000 0.256 531 L C 0.002 176.937 176.870 0.109 0.000 1.163 531 L CA -1.046 53.874 54.840 0.134 0.000 0.895 531 L CB 0.289 42.450 42.059 0.169 0.000 1.076 531 L HN 0.171 nan 8.230 nan 0.000 0.491 532 C N 2.455 121.806 119.300 0.086 0.000 1.694 532 C HA 0.131 4.591 4.460 -0.001 0.000 0.433 532 C C 1.989 177.020 174.990 0.067 0.000 1.519 532 C CA 1.184 60.237 59.018 0.058 0.000 1.542 532 C CB -0.687 27.080 27.740 0.045 0.000 2.847 532 C HN 0.993 nan 8.230 nan 0.000 0.589 533 A N 4.203 127.039 122.820 0.027 0.000 2.251 533 A HA 0.144 4.464 4.320 -0.001 0.000 0.209 533 A C 0.739 178.310 177.584 -0.021 0.000 1.187 533 A CA 0.019 52.059 52.037 0.006 0.000 0.823 533 A CB -0.310 18.688 19.000 -0.003 0.000 0.846 533 A HN 0.961 nan 8.150 nan 0.000 0.486 534 E N 1.402 121.578 120.200 -0.041 0.000 3.666 534 E HA -0.168 4.181 4.350 -0.001 0.000 0.292 534 E C -0.270 176.356 176.600 0.044 0.000 0.764 534 E CA 0.468 56.820 56.400 -0.080 0.000 1.027 534 E CB -0.302 29.406 29.700 0.013 0.000 0.873 534 E HN 0.679 nan 8.360 nan 0.000 0.551 535 Y N 2.244 122.556 120.300 0.021 0.000 2.223 535 Y HA 0.200 4.750 4.550 -0.001 0.000 0.352 535 Y C 1.122 177.032 175.900 0.018 0.000 1.293 535 Y CA -0.891 57.213 58.100 0.008 0.000 1.601 535 Y CB 0.116 38.579 38.460 0.006 0.000 1.407 535 Y HN 0.388 nan 8.280 nan 0.000 0.639 536 K N -0.479 120.036 120.400 0.191 0.000 3.290 536 K HA 0.048 4.368 4.320 -0.001 0.000 0.271 536 K C -0.576 176.015 176.600 -0.015 0.000 1.071 536 K CA -0.175 56.159 56.287 0.078 0.000 1.609 536 K CB -0.216 32.311 32.500 0.045 0.000 2.191 536 K HN 0.813 nan 8.250 nan 0.000 0.698 537 D N 0.367 120.749 120.400 -0.030 0.000 2.351 537 D HA 0.042 4.682 4.640 -0.001 0.000 0.251 537 D C 0.733 176.963 176.300 -0.116 0.000 1.137 537 D CA 0.176 54.141 54.000 -0.058 0.000 0.879 537 D CB 1.218 42.002 40.800 -0.027 0.000 1.181 537 D HN 0.253 nan 8.370 nan 0.000 0.448 538 R N 2.763 123.175 120.500 -0.146 0.000 2.060 538 R HA 0.088 4.427 4.340 -0.001 0.000 0.225 538 R C 0.154 176.393 176.300 -0.103 0.000 1.155 538 R CA 1.294 57.289 56.100 -0.175 0.000 0.930 538 R CB -0.280 29.919 30.300 -0.169 0.000 0.829 538 R HN 0.389 nan 8.270 nan 0.000 0.433 539 K N 1.289 121.648 120.400 -0.070 0.000 2.363 539 K HA 0.040 4.360 4.320 -0.001 0.000 0.289 539 K C -0.776 175.802 176.600 -0.037 0.000 1.063 539 K CA 0.447 56.706 56.287 -0.046 0.000 0.967 539 K CB 0.522 33.002 32.500 -0.033 0.000 0.987 539 K HN 0.125 nan 8.250 nan 0.000 0.473 540 E N 4.710 124.890 120.200 -0.032 0.000 2.343 540 E HA 0.148 4.498 4.350 -0.001 0.000 0.260 540 E C -1.898 174.693 176.600 -0.015 0.000 0.908 540 E CA -1.872 54.515 56.400 -0.022 0.000 0.814 540 E CB 0.982 30.668 29.700 -0.023 0.000 1.302 540 E HN 0.277 nan 8.360 nan 0.000 0.408 541 P HA -0.222 nan 4.420 nan 0.000 0.225 541 P C -0.378 176.919 177.300 -0.006 0.000 1.141 541 P CA 1.071 64.166 63.100 -0.008 0.000 0.774 541 P CB 0.277 31.974 31.700 -0.005 0.000 0.760 542 Q N -0.838 118.960 119.800 -0.004 0.000 2.230 542 Q HA 0.202 4.541 4.340 -0.001 0.000 0.253 542 Q C 1.221 177.220 176.000 -0.002 0.000 0.919 542 Q CA -0.620 55.182 55.803 -0.001 0.000 0.908 542 Q CB 2.370 31.111 28.738 0.005 0.000 1.245 542 Q HN -0.190 nan 8.270 nan 0.000 0.437 543 V N 1.300 121.214 119.914 -0.001 0.000 2.427 543 V HA -0.130 3.990 4.120 -0.001 0.000 0.248 543 V C 0.596 176.694 176.094 0.005 0.000 1.051 543 V CA 1.606 63.906 62.300 -0.001 0.000 1.048 543 V CB -0.094 31.728 31.823 -0.002 0.000 0.666 543 V HN 0.811 nan 8.190 nan 0.000 0.456 544 A N 0.638 123.465 122.820 0.011 0.000 2.354 544 A HA 0.354 4.674 4.320 -0.001 0.000 0.281 544 A C 0.451 178.049 177.584 0.023 0.000 1.174 544 A CA -0.247 51.804 52.037 0.023 0.000 0.828 544 A CB 0.074 19.091 19.000 0.028 0.000 1.099 544 A HN 0.442 nan 8.150 nan 0.000 0.516 545 K N 0.728 121.144 120.400 0.027 0.000 2.233 545 K HA 0.436 4.755 4.320 -0.001 0.000 0.239 545 K C -0.313 176.310 176.600 0.037 0.000 1.064 545 K CA 0.050 56.348 56.287 0.019 0.000 0.884 545 K CB 0.417 32.926 32.500 0.016 0.000 1.166 545 K HN 0.618 nan 8.250 nan 0.000 0.512 546 T N 0.745 115.317 114.554 0.030 0.000 2.881 546 T HA 0.366 4.716 4.350 -0.001 0.000 0.290 546 T C -1.066 173.647 174.700 0.021 0.000 1.000 546 T CA -0.692 61.425 62.100 0.029 0.000 0.978 546 T CB 1.464 70.348 68.868 0.026 0.000 0.997 546 T HN 0.148 nan 8.240 nan 0.000 0.443 547 V N 4.149 124.036 119.914 -0.044 0.000 2.628 547 V HA 0.516 4.635 4.120 -0.001 0.000 0.306 547 V C -0.074 175.895 176.094 -0.209 0.000 1.045 547 V CA -0.955 61.291 62.300 -0.091 0.000 0.905 547 V CB 1.971 33.711 31.823 -0.138 0.000 0.997 547 V HN 0.827 nan 8.190 nan 0.000 0.436 548 N N 2.970 121.593 118.700 -0.129 0.000 2.384 548 N HA 0.804 5.543 4.740 -0.001 0.000 0.301 548 N C -1.765 173.602 175.510 -0.238 0.000 1.133 548 N CA -0.689 52.234 53.050 -0.211 0.000 0.853 548 N CB 2.270 40.708 38.487 -0.082 0.000 1.241 548 N HN 0.330 nan 8.380 nan 0.000 0.502 549 L N 2.338 123.302 121.223 -0.432 0.000 2.482 549 L HA 0.472 4.811 4.340 -0.001 0.000 0.269 549 L C -1.371 175.275 176.870 -0.373 0.000 0.967 549 L CA -0.496 54.192 54.840 -0.254 0.000 0.851 549 L CB 0.878 42.882 42.059 -0.093 0.000 1.242 549 L HN 0.590 nan 8.230 nan 0.000 0.404 550 Y N -0.766 119.564 120.300 0.049 0.000 2.715 550 Y HA 0.857 5.407 4.550 -0.001 0.000 0.331 550 Y C 0.286 176.218 175.900 0.053 0.000 1.197 550 Y CA -1.190 56.938 58.100 0.047 0.000 1.079 550 Y CB 2.005 40.477 38.460 0.020 0.000 1.298 550 Y HN 0.495 nan 8.280 nan 0.000 0.477 564 N N 0.716 119.262 118.700 -0.255 0.000 2.185 564 N HA 0.083 4.822 4.740 -0.001 0.000 0.243 564 N C 0.404 175.724 175.510 -0.316 0.000 1.276 564 N CA 1.009 53.693 53.050 -0.611 0.000 0.941 564 N CB -0.598 37.580 38.487 -0.517 0.000 1.129 564 N HN 0.390 nan 8.380 nan 0.000 0.417 565 T N -0.638 113.827 114.554 -0.147 0.000 2.640 565 T HA 0.003 4.352 4.350 -0.001 0.000 0.316 565 T C 0.668 175.404 174.700 0.059 0.000 1.036 565 T CA 0.105 62.261 62.100 0.093 0.000 1.009 565 T CB 0.528 69.452 68.868 0.093 0.000 1.017 565 T HN 0.463 nan 8.240 nan 0.000 0.530 566 E N -0.909 119.332 120.200 0.068 0.000 4.205 566 E HA -0.224 4.126 4.350 -0.001 0.000 0.310 566 E C 0.220 176.843 176.600 0.037 0.000 0.654 566 E CA 1.618 58.036 56.400 0.031 0.000 1.279 566 E CB -1.396 28.314 29.700 0.017 0.000 1.720 566 E HN 0.867 nan 8.360 nan 0.000 0.403 567 N N 1.590 120.338 118.700 0.081 0.000 2.444 567 N HA 0.068 4.807 4.740 -0.001 0.000 0.271 567 N C -1.260 174.334 175.510 0.140 0.000 1.069 567 N CA -1.093 52.023 53.050 0.110 0.000 0.965 567 N CB 1.585 40.144 38.487 0.119 0.000 1.092 567 N HN -0.131 nan 8.380 nan 0.000 0.476 568 P HA -0.253 nan 4.420 nan 0.000 0.212 568 P C 1.607 179.200 177.300 0.488 0.000 1.174 568 P CA 1.199 64.338 63.100 0.064 0.000 0.934 568 P CB 0.263 32.053 31.700 0.151 0.000 0.791 569 L N -1.065 120.437 121.223 0.464 0.000 2.046 569 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 569 L C 2.601 179.582 176.870 0.185 0.000 1.077 569 L CA 1.672 56.705 54.840 0.323 0.000 0.747 569 L CB -1.579 40.608 42.059 0.213 0.000 0.896 569 L HN 0.069 nan 8.230 nan 0.000 0.432 570 W N 0.562 121.867 121.300 0.008 0.000 2.421 570 W HA -0.185 4.475 4.660 -0.000 0.000 0.270 570 W C 1.585 178.096 176.519 -0.014 0.000 1.233 570 W CA 1.518 58.813 57.345 -0.083 0.000 1.226 570 W CB -0.040 29.379 29.460 -0.068 0.000 1.121 570 W HN 0.349 nan 8.180 nan 0.000 0.579 571 D N 0.413 120.922 120.400 0.181 0.000 2.091 571 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 571 D C 2.383 178.756 176.300 0.121 0.000 0.980 571 D CA 1.789 55.880 54.000 0.150 0.000 0.831 571 D CB -0.790 40.120 40.800 0.183 0.000 0.987 571 D HN 0.108 nan 8.370 nan 0.000 0.460 572 A N 1.102 124.058 122.820 0.226 0.000 1.986 572 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 572 A C 2.307 179.848 177.584 -0.072 0.000 1.171 572 A CA 1.015 53.095 52.037 0.072 0.000 0.640 572 A CB -0.842 18.251 19.000 0.155 0.000 0.811 572 A HN 0.233 nan 8.150 nan 0.000 0.451 573 I N -0.850 119.594 120.570 -0.211 0.000 2.676 573 I HA -0.145 4.024 4.170 -0.001 0.000 0.259 573 I C 1.651 177.554 176.117 -0.355 0.000 1.194 573 I CA 0.746 61.822 61.300 -0.373 0.000 1.473 573 I CB 0.089 37.442 38.000 -1.078 0.000 1.096 573 I HN 0.187 nan 8.210 nan 0.000 0.443 574 V N -0.509 119.194 119.914 -0.351 0.000 3.219 574 V HA 0.203 4.323 4.120 -0.001 0.000 0.240 574 V C 2.404 178.425 176.094 -0.121 0.000 1.222 574 V CA 0.968 63.126 62.300 -0.237 0.000 1.181 574 V CB -0.548 31.142 31.823 -0.222 0.000 0.941 574 V HN 0.383 nan 8.190 nan 0.000 0.471 575 G N 1.048 109.805 108.800 -0.073 0.000 2.491 575 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 575 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 575 G C 1.527 176.322 174.900 -0.175 0.000 1.180 575 G CA 1.333 46.436 45.100 0.005 0.000 0.774 575 G HN 0.442 nan 8.290 nan 0.000 0.562 576 L N -0.213 120.786 121.223 -0.373 0.000 2.109 576 L HA 0.231 4.570 4.340 -0.001 0.000 0.207 576 L C 2.303 178.942 176.870 -0.386 0.000 1.086 576 L CA 0.973 55.536 54.840 -0.463 0.000 0.760 576 L CB -0.093 41.733 42.059 -0.388 0.000 0.910 576 L HN 0.496 nan 8.230 nan 0.000 0.437 577 G N -2.065 106.565 108.800 -0.284 0.000 2.227 577 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.168 577 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.168 577 G C 0.400 175.185 174.900 -0.192 0.000 1.006 577 G CA -0.424 44.540 45.100 -0.227 0.000 0.684 577 G HN 0.116 nan 8.290 nan 0.000 0.489 578 F N 0.188 120.137 119.950 -0.001 0.000 2.706 578 F HA 0.473 5.000 4.527 -0.000 0.000 0.295 578 F C 0.861 176.748 175.800 0.146 0.000 1.228 578 F CA 0.886 58.944 58.000 0.096 0.000 1.474 578 F CB 0.078 39.164 39.000 0.144 0.000 1.120 578 F HN 0.232 nan 8.300 nan 0.000 0.605 579 L N 0.261 121.566 121.223 0.137 0.000 2.592 579 L HA 0.399 4.738 4.340 -0.001 0.000 0.258 579 L C -0.862 176.027 176.870 0.031 0.000 0.926 579 L CA -0.993 53.915 54.840 0.114 0.000 0.885 579 L CB 1.574 43.680 42.059 0.078 0.000 1.380 579 L HN 0.119 nan 8.230 nan 0.000 0.415 580 K N 2.381 122.804 120.400 0.037 0.000 2.575 580 K HA 0.464 4.784 4.320 -0.001 0.000 0.279 580 K C -1.073 175.542 176.600 0.026 0.000 0.969 580 K CA -0.553 55.745 56.287 0.018 0.000 0.868 580 K CB 1.612 34.111 32.500 -0.001 0.000 1.457 580 K HN 0.509 nan 8.250 nan 0.000 0.426 581 D N 1.741 122.156 120.400 0.026 0.000 2.706 581 D HA -0.237 4.403 4.640 -0.001 0.000 0.230 581 D C 0.972 177.292 176.300 0.033 0.000 1.184 581 D CA 2.128 56.144 54.000 0.026 0.000 0.628 581 D CB -1.087 39.720 40.800 0.012 0.000 1.019 581 D HN 1.062 nan 8.370 nan 0.000 0.415 582 G N -1.541 107.295 108.800 0.060 0.000 2.826 582 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.235 582 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.235 582 G C 0.711 175.648 174.900 0.061 0.000 1.159 582 G CA 1.314 46.462 45.100 0.081 0.000 0.756 582 G HN 1.056 nan 8.290 nan 0.000 0.525 583 V N -1.207 118.705 119.914 -0.003 0.000 2.775 583 V HA 0.584 4.703 4.120 -0.001 0.000 0.299 583 V C 0.918 176.965 176.094 -0.079 0.000 1.062 583 V CA -0.754 61.485 62.300 -0.102 0.000 1.063 583 V CB 0.952 32.678 31.823 -0.162 0.000 0.994 583 V HN 0.441 nan 8.190 nan 0.000 0.483 584 K N 2.509 122.794 120.400 -0.191 0.000 2.518 584 K HA 0.206 4.526 4.320 -0.001 0.000 0.276 584 K C -0.075 176.542 176.600 0.027 0.000 0.974 584 K CA 0.648 56.898 56.287 -0.061 0.000 0.986 584 K CB 0.048 32.483 32.500 -0.109 0.000 0.901 584 K HN 0.938 nan 8.250 nan 0.000 0.497 585 N N 1.345 120.135 118.700 0.149 0.000 2.636 585 N HA 0.235 4.974 4.740 -0.001 0.000 0.261 585 N C -1.779 173.824 175.510 0.155 0.000 1.195 585 N CA -0.546 52.577 53.050 0.120 0.000 0.902 585 N CB 1.049 39.566 38.487 0.050 0.000 1.627 585 N HN 0.389 nan 8.380 nan 0.000 0.491 586 I N 3.050 123.656 120.570 0.061 0.000 2.307 586 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 586 I C -2.006 174.001 176.117 -0.183 0.000 1.054 586 I CA -1.839 59.440 61.300 -0.036 0.000 1.218 586 I CB 1.163 39.146 38.000 -0.027 0.000 1.398 586 I HN 0.376 nan 8.210 nan 0.000 0.475 587 P HA -0.003 nan 4.420 nan 0.000 0.264 587 P C 0.916 178.052 177.300 -0.273 0.000 1.193 587 P CA 0.096 63.047 63.100 -0.250 0.000 0.763 587 P CB 0.726 32.297 31.700 -0.215 0.000 0.810 588 S N 3.876 119.496 115.700 -0.133 0.000 2.370 588 S HA -0.257 4.213 4.470 -0.001 0.000 0.226 588 S C 1.741 176.235 174.600 -0.176 0.000 1.033 588 S CA 1.305 59.422 58.200 -0.138 0.000 1.011 588 S CB -1.689 61.476 63.200 -0.059 0.000 0.852 588 S HN 0.561 nan 8.310 nan 0.000 0.457 589 F N 1.679 121.520 119.950 -0.182 0.000 2.323 589 F HA -0.042 4.484 4.527 -0.001 0.000 0.301 589 F C 1.702 177.422 175.800 -0.133 0.000 1.060 589 F CA 0.606 58.520 58.000 -0.143 0.000 1.398 589 F CB -0.614 38.248 39.000 -0.229 0.000 1.075 589 F HN 0.195 nan 8.300 nan 0.000 0.540 590 L N 1.039 121.557 121.223 -1.175 0.000 2.093 590 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 590 L C 2.505 179.099 176.870 -0.460 0.000 1.085 590 L CA 1.855 56.101 54.840 -0.989 0.000 0.755 590 L CB -1.253 40.226 42.059 -0.965 0.000 0.904 590 L HN 0.271 nan 8.230 nan 0.000 0.435 591 S N -1.263 114.243 115.700 -0.323 0.000 2.400 591 S HA -0.169 4.301 4.470 -0.001 0.000 0.232 591 S C 1.505 176.056 174.600 -0.080 0.000 1.025 591 S CA 1.592 59.691 58.200 -0.169 0.000 0.993 591 S CB -0.795 62.328 63.200 -0.128 0.000 0.808 591 S HN 0.710 nan 8.310 nan 0.000 0.478 592 T N -0.993 113.536 114.554 -0.041 0.000 3.176 592 T HA 0.326 4.676 4.350 -0.001 0.000 0.263 592 T C -0.187 174.547 174.700 0.057 0.000 1.021 592 T CA -0.462 61.686 62.100 0.080 0.000 0.905 592 T CB -0.090 68.897 68.868 0.199 0.000 1.057 592 T HN 0.226 nan 8.240 nan 0.000 0.558 593 D N 1.721 122.098 120.400 -0.038 0.000 2.478 593 D HA 0.184 4.823 4.640 -0.001 0.000 0.263 593 D C 0.266 176.535 176.300 -0.052 0.000 1.153 593 D CA -0.761 53.226 54.000 -0.021 0.000 1.038 593 D CB 0.735 41.502 40.800 -0.055 0.000 1.120 593 D HN 0.151 nan 8.370 nan 0.000 0.564 594 N N 1.358 120.042 118.700 -0.026 0.000 2.301 594 N HA -0.122 4.617 4.740 -0.001 0.000 0.267 594 N C 1.276 176.752 175.510 -0.056 0.000 1.304 594 N CA 0.194 53.220 53.050 -0.040 0.000 0.851 594 N CB 0.353 38.838 38.487 -0.003 0.000 1.070 594 N HN 0.485 nan 8.380 nan 0.000 0.483 595 I N 3.676 124.220 120.570 -0.044 0.000 2.151 595 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 595 I C 2.408 178.515 176.117 -0.016 0.000 1.080 595 I CA 1.677 62.961 61.300 -0.026 0.000 1.339 595 I CB -0.626 37.370 38.000 -0.008 0.000 1.039 595 I HN 0.738 nan 8.210 nan 0.000 0.409 596 G N 0.024 108.820 108.800 -0.008 0.000 2.503 596 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.221 596 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.221 596 G C 1.612 176.511 174.900 -0.001 0.000 1.131 596 G CA 1.667 46.775 45.100 0.012 0.000 0.756 596 G HN 0.342 nan 8.290 nan 0.000 0.572 597 T N 0.281 114.801 114.554 -0.057 0.000 3.023 597 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 597 T C 2.458 177.079 174.700 -0.131 0.000 1.093 597 T CA 0.743 62.748 62.100 -0.158 0.000 1.129 597 T CB -0.032 68.611 68.868 -0.376 0.000 0.899 597 T HN 0.356 nan 8.240 nan 0.000 0.491 598 R N 1.118 121.561 120.500 -0.095 0.000 2.093 598 R HA 0.051 4.390 4.340 -0.001 0.000 0.224 598 R C 2.358 178.683 176.300 0.041 0.000 1.101 598 R CA 0.985 57.050 56.100 -0.058 0.000 0.979 598 R CB -0.125 30.131 30.300 -0.074 0.000 0.877 598 R HN 0.514 nan 8.270 nan 0.000 0.441 599 E N 0.510 120.727 120.200 0.030 0.000 2.028 599 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 599 E C 1.925 178.557 176.600 0.055 0.000 0.988 599 E CA 1.555 57.980 56.400 0.043 0.000 0.799 599 E CB -0.174 29.554 29.700 0.047 0.000 0.755 599 E HN 0.186 nan 8.360 nan 0.000 0.447 600 T N 1.380 115.979 114.554 0.074 0.000 2.803 600 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 600 T C 1.422 176.163 174.700 0.068 0.000 1.052 600 T CA 1.066 63.236 62.100 0.117 0.000 1.136 600 T CB -0.356 68.606 68.868 0.156 0.000 0.864 600 T HN 0.150 nan 8.240 nan 0.000 0.467 601 F N 1.891 121.785 119.950 -0.093 0.000 2.014 601 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 601 F C 2.012 177.714 175.800 -0.164 0.000 1.145 601 F CA 1.230 59.143 58.000 -0.146 0.000 1.178 601 F CB -0.771 38.137 39.000 -0.153 0.000 0.972 601 F HN -0.006 nan 8.300 nan 0.000 0.476 602 L N 0.416 121.612 121.223 -0.045 0.000 2.034 602 L HA -0.369 3.971 4.340 -0.001 0.000 0.217 602 L C 2.815 179.520 176.870 -0.276 0.000 1.077 602 L CA 1.534 56.272 54.840 -0.171 0.000 0.769 602 L CB -1.408 40.644 42.059 -0.012 0.000 0.890 602 L HN 0.429 nan 8.230 nan 0.000 0.435 603 A N 0.268 122.984 122.820 -0.175 0.000 1.881 603 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 603 A C 2.389 179.757 177.584 -0.360 0.000 1.215 603 A CA 2.403 54.351 52.037 -0.148 0.000 0.648 603 A CB -1.578 17.436 19.000 0.022 0.000 0.832 603 A HN 0.504 nan 8.150 nan 0.000 0.455 604 G N -0.736 107.655 108.800 -0.682 0.000 2.459 604 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 604 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 604 G C 1.623 176.086 174.900 -0.729 0.000 1.183 604 G CA 1.074 45.508 45.100 -1.111 0.000 0.776 604 G HN 0.469 nan 8.290 nan 0.000 0.552 605 L N 0.145 120.936 121.223 -0.721 0.000 1.990 605 L HA -0.109 4.231 4.340 -0.001 0.000 0.213 605 L C 2.921 179.579 176.870 -0.354 0.000 1.072 605 L CA 1.237 55.747 54.840 -0.550 0.000 0.755 605 L CB -0.227 41.508 42.059 -0.540 0.000 0.889 605 L HN 0.245 nan 8.230 nan 0.000 0.432 606 I N -0.430 119.959 120.570 -0.300 0.000 2.151 606 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 606 I C 2.065 178.089 176.117 -0.154 0.000 1.080 606 I CA 1.568 62.749 61.300 -0.198 0.000 1.339 606 I CB -0.474 37.429 38.000 -0.161 0.000 1.039 606 I HN 0.358 nan 8.210 nan 0.000 0.409 607 D N -0.016 120.278 120.400 -0.178 0.000 2.218 607 D HA -0.129 4.510 4.640 -0.001 0.000 0.204 607 D C 2.138 178.381 176.300 -0.095 0.000 0.976 607 D CA 0.910 54.852 54.000 -0.096 0.000 0.853 607 D CB 0.072 40.838 40.800 -0.057 0.000 0.939 607 D HN 0.186 nan 8.370 nan 0.000 0.481 608 S N -0.196 115.400 115.700 -0.174 0.000 2.359 608 S HA -0.146 4.324 4.470 -0.001 0.000 0.186 608 S C 0.421 174.966 174.600 -0.092 0.000 1.163 608 S CA 0.768 58.880 58.200 -0.146 0.000 1.479 608 S CB -0.065 62.993 63.200 -0.237 0.000 0.880 608 S HN 0.097 nan 8.310 nan 0.000 0.395 609 D N 0.366 120.701 120.400 -0.109 0.000 2.514 609 D HA 0.551 5.190 4.640 -0.001 0.000 0.267 609 D C -0.540 175.738 176.300 -0.037 0.000 1.165 609 D CA 0.001 53.966 54.000 -0.057 0.000 0.958 609 D CB 0.204 40.964 40.800 -0.066 0.000 0.992 609 D HN 0.464 nan 8.370 nan 0.000 0.506 610 G N 1.398 110.195 108.800 -0.004 0.000 2.742 610 G HA2 0.502 4.461 3.960 -0.001 0.000 0.296 610 G HA3 0.502 4.461 3.960 -0.001 0.000 0.296 610 G C -1.571 173.378 174.900 0.082 0.000 1.436 610 G CA -0.970 44.124 45.100 -0.010 0.000 0.928 610 G HN 0.250 nan 8.290 nan 0.000 0.520 611 Y N -0.820 119.438 120.300 -0.070 0.000 2.562 611 Y HA 0.845 5.395 4.550 -0.000 0.000 0.343 611 Y C -0.574 175.306 175.900 -0.032 0.000 1.025 611 Y CA -1.584 56.492 58.100 -0.041 0.000 1.082 611 Y CB 1.931 40.374 38.460 -0.028 0.000 1.264 611 Y HN 0.401 nan 8.280 nan 0.000 0.478 612 V N 1.549 121.495 119.914 0.053 0.000 2.815 612 V HA 0.781 4.901 4.120 -0.001 0.000 0.314 612 V C -0.216 175.915 176.094 0.062 0.000 1.064 612 V CA -0.189 62.101 62.300 -0.017 0.000 0.952 612 V CB 2.089 33.902 31.823 -0.018 0.000 1.020 612 V HN 1.113 nan 8.190 nan 0.000 0.439 613 T N -0.896 113.679 114.554 0.036 0.000 2.816 613 T HA 0.634 4.984 4.350 -0.001 0.000 0.299 613 T C -0.957 173.757 174.700 0.024 0.000 1.230 613 T CA -0.314 61.822 62.100 0.061 0.000 1.007 613 T CB 2.158 71.089 68.868 0.106 0.000 1.289 613 T HN 0.718 nan 8.240 nan 0.000 0.508 614 D N -1.834 118.573 120.400 0.013 0.000 2.651 614 D HA 0.182 4.821 4.640 -0.001 0.000 0.280 614 D C 0.912 177.183 176.300 -0.049 0.000 1.496 614 D CA -0.507 53.486 54.000 -0.012 0.000 0.792 614 D CB 0.043 40.833 40.800 -0.016 0.000 1.144 614 D HN 0.629 nan 8.370 nan 0.000 0.470 615 E N 0.241 120.401 120.200 -0.066 0.000 2.021 615 E HA -0.196 4.154 4.350 -0.001 0.000 0.200 615 E C 0.424 176.793 176.600 -0.385 0.000 1.015 615 E CA 1.154 57.427 56.400 -0.213 0.000 0.824 615 E CB 0.069 29.665 29.700 -0.173 0.000 0.762 615 E HN 0.421 nan 8.360 nan 0.000 0.454 616 H N -1.421 117.653 119.070 0.007 0.000 2.481 616 H HA 0.395 4.950 4.556 -0.001 0.000 0.273 616 H C -0.217 175.108 175.328 -0.005 0.000 1.145 616 H CA 0.599 56.647 56.048 0.000 0.000 0.964 616 H CB 0.834 30.595 29.762 -0.002 0.000 1.722 616 H HN 0.266 nan 8.280 nan 0.000 0.573 617 G N 0.971 109.798 108.800 0.045 0.000 2.653 617 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.656 617 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.656 617 G C -0.824 174.079 174.900 0.006 0.000 1.419 617 G CA -1.113 44.001 45.100 0.024 0.000 0.862 617 G HN 0.157 nan 8.290 nan 0.000 0.639 618 I N 0.957 121.517 120.570 -0.016 0.000 2.919 618 I HA 0.420 4.590 4.170 -0.001 0.000 0.303 618 I C 0.513 176.616 176.117 -0.023 0.000 1.221 618 I CA 0.872 62.154 61.300 -0.029 0.000 1.444 618 I CB 0.564 38.530 38.000 -0.056 0.000 1.331 618 I HN 0.759 nan 8.210 nan 0.000 0.572 619 K N 6.200 126.586 120.400 -0.024 0.000 2.606 619 K HA 0.654 4.973 4.320 -0.001 0.000 0.259 619 K C -1.570 174.994 176.600 -0.061 0.000 1.001 619 K CA -0.533 55.742 56.287 -0.020 0.000 0.881 619 K CB 0.860 33.374 32.500 0.025 0.000 1.288 619 K HN 0.688 nan 8.250 nan 0.000 0.452 620 A N 2.502 125.267 122.820 -0.093 0.000 2.340 620 A HA 0.667 4.987 4.320 -0.001 0.000 0.268 620 A C -0.596 176.835 177.584 -0.255 0.000 1.100 620 A CA -0.074 51.863 52.037 -0.167 0.000 0.803 620 A CB 0.916 19.833 19.000 -0.139 0.000 1.043 620 A HN 0.644 nan 8.150 nan 0.000 0.488 621 T N 1.588 115.868 114.554 -0.457 0.000 2.916 621 T HA 0.612 4.962 4.350 -0.001 0.000 0.298 621 T C -0.669 173.712 174.700 -0.532 0.000 1.031 621 T CA -0.073 61.637 62.100 -0.651 0.000 0.993 621 T CB 0.955 69.145 68.868 -1.130 0.000 1.045 621 T HN 0.494 nan 8.240 nan 0.000 0.454 622 I N 1.991 122.323 120.570 -0.397 0.000 2.730 622 I HA 0.523 4.693 4.170 -0.001 0.000 0.298 622 I C -0.588 175.422 176.117 -0.178 0.000 1.089 622 I CA -1.166 59.994 61.300 -0.235 0.000 1.041 622 I CB 2.221 40.114 38.000 -0.178 0.000 1.235 622 I HN 0.214 nan 8.210 nan 0.000 0.423 623 K N 1.970 122.310 120.400 -0.100 0.000 2.238 623 K HA 0.786 5.105 4.320 -0.001 0.000 0.239 623 K C -0.780 175.770 176.600 -0.083 0.000 0.987 623 K CA -0.630 55.615 56.287 -0.070 0.000 0.857 623 K CB 2.198 34.678 32.500 -0.033 0.000 1.154 623 K HN 0.671 nan 8.250 nan 0.000 0.439 624 T N -0.089 114.418 114.554 -0.077 0.000 3.128 624 T HA 0.294 4.644 4.350 -0.001 0.000 0.363 624 T C 0.119 174.733 174.700 -0.144 0.000 1.610 624 T CA -0.661 61.359 62.100 -0.134 0.000 1.126 624 T CB 0.460 69.300 68.868 -0.046 0.000 1.416 624 T HN 0.573 nan 8.240 nan 0.000 0.480 625 I N 0.454 120.822 120.570 -0.336 0.000 3.956 625 I HA 0.458 4.628 4.170 -0.001 0.000 0.333 625 I C 0.172 176.205 176.117 -0.139 0.000 1.302 625 I CA -0.354 60.785 61.300 -0.268 0.000 1.122 625 I CB -0.103 37.725 38.000 -0.288 0.000 1.013 625 I HN 0.436 nan 8.210 nan 0.000 0.405 626 H N 1.034 120.124 119.070 0.033 0.000 2.505 626 H HA 0.284 4.839 4.556 -0.001 0.000 0.351 626 H C 0.797 176.216 175.328 0.152 0.000 1.151 626 H CA -0.443 55.642 56.048 0.061 0.000 1.339 626 H CB 1.915 31.693 29.762 0.026 0.000 1.483 626 H HN -0.080 nan 8.280 nan 0.000 0.558 627 T N 0.284 115.005 114.554 0.278 0.000 3.033 627 T HA -0.071 4.278 4.350 -0.001 0.000 0.248 627 T C 1.972 176.732 174.700 0.101 0.000 1.040 627 T CA 1.034 63.263 62.100 0.214 0.000 1.133 627 T CB 0.009 68.994 68.868 0.195 0.000 0.895 627 T HN 0.665 nan 8.240 nan 0.000 0.465 628 S N 0.517 116.272 115.700 0.091 0.000 2.423 628 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 628 S C 1.987 176.617 174.600 0.050 0.000 1.014 628 S CA 0.893 59.119 58.200 0.043 0.000 0.965 628 S CB -0.642 62.571 63.200 0.021 0.000 0.785 628 S HN 0.301 nan 8.310 nan 0.000 0.495 629 V N 1.779 121.753 119.914 0.100 0.000 2.407 629 V HA -0.007 4.113 4.120 -0.001 0.000 0.245 629 V C 2.849 178.976 176.094 0.056 0.000 1.041 629 V CA 1.560 63.920 62.300 0.101 0.000 1.040 629 V CB -0.726 31.186 31.823 0.150 0.000 0.671 629 V HN 0.469 nan 8.190 nan 0.000 0.455 630 R N 0.373 120.904 120.500 0.051 0.000 2.177 630 R HA -0.227 4.113 4.340 -0.001 0.000 0.221 630 R C 2.159 178.422 176.300 -0.062 0.000 1.110 630 R CA 2.509 58.599 56.100 -0.017 0.000 0.875 630 R CB -0.728 29.528 30.300 -0.074 0.000 0.810 630 R HN 0.450 nan 8.270 nan 0.000 0.437 631 D N -0.803 119.542 120.400 -0.091 0.000 2.192 631 D HA -0.203 4.437 4.640 -0.001 0.000 0.189 631 D C 1.680 177.932 176.300 -0.081 0.000 1.007 631 D CA 1.886 55.827 54.000 -0.099 0.000 0.859 631 D CB -0.813 39.934 40.800 -0.088 0.000 0.936 631 D HN 0.639 nan 8.370 nan 0.000 0.447 632 G N 0.381 109.145 108.800 -0.059 0.000 2.448 632 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 632 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 632 G C 1.598 176.457 174.900 -0.068 0.000 1.127 632 G CA 0.769 45.826 45.100 -0.071 0.000 0.766 632 G HN 0.282 nan 8.290 nan 0.000 0.552 633 L N 0.834 122.039 121.223 -0.030 0.000 2.072 633 L HA 0.103 4.442 4.340 -0.001 0.000 0.205 633 L C 2.762 179.606 176.870 -0.043 0.000 1.079 633 L CA 1.356 56.194 54.840 -0.005 0.000 0.752 633 L CB -0.663 41.404 42.059 0.014 0.000 0.906 633 L HN 0.033 nan 8.230 nan 0.000 0.436 634 V N -0.481 119.392 119.914 -0.069 0.000 2.469 634 V HA -0.264 3.856 4.120 -0.001 0.000 0.251 634 V C 2.796 178.825 176.094 -0.108 0.000 1.064 634 V CA 1.834 64.079 62.300 -0.090 0.000 1.066 634 V CB -0.934 30.821 31.823 -0.113 0.000 0.667 634 V HN 0.687 nan 8.190 nan 0.000 0.461 635 S N -0.421 115.215 115.700 -0.108 0.000 2.371 635 S HA -0.090 4.380 4.470 -0.001 0.000 0.221 635 S C 1.911 176.451 174.600 -0.101 0.000 1.036 635 S CA 1.244 59.374 58.200 -0.118 0.000 0.965 635 S CB -0.201 62.928 63.200 -0.117 0.000 0.845 635 S HN 0.412 nan 8.310 nan 0.000 0.475 636 L N 2.230 123.393 121.223 -0.100 0.000 2.012 636 L HA 0.067 4.407 4.340 -0.001 0.000 0.210 636 L C 2.474 179.313 176.870 -0.052 0.000 1.073 636 L CA 2.261 57.041 54.840 -0.099 0.000 0.748 636 L CB -1.337 40.658 42.059 -0.107 0.000 0.891 636 L HN 0.352 nan 8.230 nan 0.000 0.431 637 A N -0.375 122.423 122.820 -0.036 0.000 1.835 637 A HA -0.268 4.052 4.320 -0.001 0.000 0.215 637 A C 2.531 180.109 177.584 -0.009 0.000 1.199 637 A CA 1.955 53.981 52.037 -0.019 0.000 0.615 637 A CB -0.834 18.151 19.000 -0.025 0.000 0.838 637 A HN 0.475 nan 8.150 nan 0.000 0.444 638 R N 0.119 120.598 120.500 -0.035 0.000 2.139 638 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 638 R C 2.492 178.813 176.300 0.036 0.000 1.145 638 R CA 1.835 57.922 56.100 -0.021 0.000 0.976 638 R CB -0.296 29.888 30.300 -0.194 0.000 0.866 638 R HN 0.755 nan 8.270 nan 0.000 0.449 639 S N -0.078 115.617 115.700 -0.008 0.000 2.399 639 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 639 S C 1.889 176.512 174.600 0.038 0.000 1.022 639 S CA 0.856 59.061 58.200 0.009 0.000 0.983 639 S CB -0.245 62.938 63.200 -0.030 0.000 0.803 639 S HN 0.325 nan 8.310 nan 0.000 0.480 640 L N 0.855 122.099 121.223 0.034 0.000 2.313 640 L HA 0.234 4.574 4.340 -0.001 0.000 0.214 640 L C 1.834 178.748 176.870 0.073 0.000 1.119 640 L CA 0.681 55.550 54.840 0.048 0.000 0.809 640 L CB -0.388 41.693 42.059 0.036 0.000 0.933 640 L HN 0.670 nan 8.230 nan 0.000 0.449 641 G N -0.410 108.445 108.800 0.091 0.000 2.141 641 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.164 641 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.164 641 G C -0.034 174.906 174.900 0.067 0.000 1.009 641 G CA -0.542 44.611 45.100 0.089 0.000 0.677 641 G HN 0.103 nan 8.290 nan 0.000 0.508 642 L N 0.106 121.378 121.223 0.081 0.000 2.431 642 L HA 0.689 5.029 4.340 -0.001 0.000 0.260 642 L C 0.724 177.658 176.870 0.106 0.000 1.098 642 L CA -1.271 53.600 54.840 0.051 0.000 0.800 642 L CB 1.570 43.643 42.059 0.023 0.000 1.210 642 L HN -0.068 nan 8.230 nan 0.000 0.465 643 V N 2.125 122.079 119.914 0.067 0.000 2.350 643 V HA 0.371 4.491 4.120 -0.001 0.000 0.276 643 V C 0.038 176.169 176.094 0.061 0.000 1.028 643 V CA -0.461 61.894 62.300 0.091 0.000 0.860 643 V CB 1.424 33.266 31.823 0.031 0.000 0.990 643 V HN 0.388 nan 8.190 nan 0.000 0.453 644 V N 3.928 123.874 119.914 0.054 0.000 2.864 644 V HA 0.897 5.017 4.120 -0.001 0.000 0.314 644 V C -0.108 175.998 176.094 0.020 0.000 1.073 644 V CA -0.412 61.901 62.300 0.022 0.000 0.956 644 V CB 2.395 34.203 31.823 -0.024 0.000 1.023 644 V HN 1.018 nan 8.190 nan 0.000 0.435 645 S N 1.190 116.926 115.700 0.059 0.000 2.547 645 S HA 0.847 5.317 4.470 -0.001 0.000 0.270 645 S C -1.424 173.259 174.600 0.138 0.000 1.150 645 S CA -0.768 57.474 58.200 0.070 0.000 0.850 645 S CB 1.802 65.037 63.200 0.058 0.000 1.118 645 S HN 0.568 nan 8.310 nan 0.000 0.461 646 V N 2.014 121.986 119.914 0.097 0.000 2.656 646 V HA 0.608 4.728 4.120 -0.001 0.000 0.307 646 V C -0.848 175.339 176.094 0.154 0.000 1.051 646 V CA -0.763 61.608 62.300 0.119 0.000 0.893 646 V CB 1.904 33.720 31.823 -0.011 0.000 0.999 646 V HN 0.934 nan 8.190 nan 0.000 0.426 647 N N 2.020 120.870 118.700 0.249 0.000 2.361 647 N HA 0.727 5.467 4.740 -0.001 0.000 0.302 647 N C -0.457 175.202 175.510 0.249 0.000 1.074 647 N CA -0.303 52.885 53.050 0.231 0.000 0.850 647 N CB 2.441 41.104 38.487 0.293 0.000 1.228 647 N HN 0.879 nan 8.380 nan 0.000 0.491 648 A N 1.540 124.492 122.820 0.220 0.000 2.274 648 A HA 0.393 4.713 4.320 -0.001 0.000 0.309 648 A C -0.228 177.420 177.584 0.108 0.000 1.226 648 A CA -0.444 51.734 52.037 0.234 0.000 0.853 648 A CB 0.465 19.604 19.000 0.231 0.000 1.146 648 A HN 0.610 nan 8.150 nan 0.000 0.518 649 E N 3.314 123.537 120.200 0.038 0.000 2.155 649 E HA 0.363 4.713 4.350 -0.001 0.000 0.264 649 E C -2.480 174.102 176.600 -0.029 0.000 0.886 649 E CA -1.608 54.801 56.400 0.016 0.000 0.752 649 E CB 1.705 31.424 29.700 0.031 0.000 1.133 649 E HN 0.484 nan 8.360 nan 0.000 0.414 661 K N 1.908 122.423 120.400 0.191 0.000 2.485 661 K HA -0.046 4.274 4.320 -0.001 0.000 0.271 661 K C 0.472 177.030 176.600 -0.070 0.000 0.967 661 K CA 0.452 56.708 56.287 -0.052 0.000 0.915 661 K CB 0.137 32.456 32.500 -0.300 0.000 0.930 661 K HN 0.317 nan 8.250 nan 0.000 0.527 662 I N 1.531 122.036 120.570 -0.109 0.000 2.769 662 I HA -0.102 4.067 4.170 -0.001 0.000 0.285 662 I C -0.311 175.612 176.117 -0.323 0.000 1.173 662 I CA 1.059 62.245 61.300 -0.190 0.000 1.389 662 I CB -0.507 37.380 38.000 -0.188 0.000 1.404 662 I HN 0.727 nan 8.210 nan 0.000 0.544 663 S N 6.319 121.809 115.700 -0.351 0.000 2.667 663 S HA 0.728 5.198 4.470 -0.001 0.000 0.292 663 S C -1.065 173.274 174.600 -0.434 0.000 1.126 663 S CA -0.703 57.261 58.200 -0.394 0.000 0.881 663 S CB 1.292 64.382 63.200 -0.185 0.000 1.132 663 S HN 0.441 nan 8.310 nan 0.000 0.492 664 Y N -0.235 120.046 120.300 -0.032 0.000 2.509 664 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 664 Y C 0.318 176.188 175.900 -0.049 0.000 1.038 664 Y CA -0.752 57.335 58.100 -0.022 0.000 1.089 664 Y CB 2.108 40.556 38.460 -0.020 0.000 1.241 664 Y HN 1.058 nan 8.280 nan 0.000 0.468 665 A N 2.749 125.656 122.820 0.145 0.000 2.330 665 A HA 0.807 5.126 4.320 -0.001 0.000 0.313 665 A C -1.464 176.037 177.584 -0.138 0.000 1.124 665 A CA -0.558 51.442 52.037 -0.062 0.000 0.774 665 A CB 0.324 19.290 19.000 -0.056 0.000 1.198 665 A HN 0.545 nan 8.150 nan 0.000 0.465 666 I N 2.049 122.441 120.570 -0.297 0.000 2.433 666 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 666 I C -1.230 174.660 176.117 -0.379 0.000 1.001 666 I CA -0.397 60.781 61.300 -0.205 0.000 1.119 666 I CB 1.315 39.237 38.000 -0.131 0.000 1.289 666 I HN 0.522 nan 8.210 nan 0.000 0.438 667 Y N 6.341 126.602 120.300 -0.065 0.000 2.345 667 Y HA 0.664 5.213 4.550 -0.001 0.000 0.331 667 Y C -0.166 175.692 175.900 -0.070 0.000 0.959 667 Y CA -0.724 57.327 58.100 -0.083 0.000 1.204 667 Y CB 1.222 39.649 38.460 -0.055 0.000 1.135 667 Y HN 0.403 nan 8.280 nan 0.000 0.477 668 M N 2.920 122.536 119.600 0.026 0.000 2.537 668 M HA 0.762 5.242 4.480 -0.001 0.000 0.324 668 M C -0.174 176.128 176.300 0.003 0.000 1.187 668 M CA -0.395 54.909 55.300 0.008 0.000 0.993 668 M CB 2.133 34.714 32.600 -0.031 0.000 1.666 668 M HN 0.651 nan 8.290 nan 0.000 0.461 669 S N -0.265 115.434 115.700 -0.001 0.000 2.672 669 S HA 0.928 5.398 4.470 -0.001 0.000 0.271 669 S C -0.141 174.441 174.600 -0.029 0.000 1.171 669 S CA -0.154 58.036 58.200 -0.016 0.000 0.817 669 S CB 1.717 64.916 63.200 -0.002 0.000 1.150 669 S HN 1.328 nan 8.310 nan 0.000 0.478 670 G N -0.728 108.045 108.800 -0.045 0.000 2.321 670 G HA2 0.477 4.436 3.960 -0.001 0.000 0.219 670 G HA3 0.477 4.436 3.960 -0.001 0.000 0.219 670 G C 1.218 176.060 174.900 -0.097 0.000 1.057 670 G CA 0.630 45.694 45.100 -0.060 0.000 0.849 670 G HN 2.142 nan 8.290 nan 0.000 0.520 671 G N 1.114 109.858 108.800 -0.093 0.000 2.699 671 G HA2 -0.468 3.492 3.960 -0.001 0.000 0.347 671 G HA3 -0.468 3.492 3.960 -0.001 0.000 0.347 671 G C 1.031 175.812 174.900 -0.199 0.000 1.225 671 G CA 1.556 46.583 45.100 -0.121 0.000 0.973 671 G HN 0.611 nan 8.290 nan 0.000 0.551 672 D N 0.082 120.322 120.400 -0.266 0.000 2.265 672 D HA 0.042 4.681 4.640 -0.001 0.000 0.208 672 D C 2.611 178.477 176.300 -0.725 0.000 0.977 672 D CA 1.101 54.809 54.000 -0.486 0.000 0.871 672 D CB -0.218 40.242 40.800 -0.566 0.000 0.925 672 D HN 0.235 nan 8.370 nan 0.000 0.485 673 V N 0.365 119.987 119.914 -0.487 0.000 2.346 673 V HA -0.147 3.973 4.120 -0.001 0.000 0.244 673 V C 2.226 178.191 176.094 -0.215 0.000 1.037 673 V CA 0.850 62.941 62.300 -0.348 0.000 1.029 673 V CB -0.271 31.473 31.823 -0.133 0.000 0.663 673 V HN 0.185 nan 8.190 nan 0.000 0.454 674 L N -0.348 120.771 121.223 -0.173 0.000 2.275 674 L HA -0.014 4.325 4.340 -0.001 0.000 0.215 674 L C 1.978 178.758 176.870 -0.150 0.000 1.119 674 L CA 1.649 56.412 54.840 -0.128 0.000 0.790 674 L CB -0.496 41.502 42.059 -0.103 0.000 0.919 674 L HN 0.208 nan 8.230 nan 0.000 0.443 675 L N -1.063 120.043 121.223 -0.194 0.000 2.179 675 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 675 L C 2.084 178.856 176.870 -0.165 0.000 1.096 675 L CA 0.779 55.503 54.840 -0.193 0.000 0.779 675 L CB -0.699 41.242 42.059 -0.197 0.000 0.922 675 L HN 0.287 nan 8.230 nan 0.000 0.443 676 N N -0.068 118.547 118.700 -0.142 0.000 2.223 676 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 676 N C 1.775 177.271 175.510 -0.023 0.000 1.016 676 N CA 0.835 53.868 53.050 -0.029 0.000 0.863 676 N CB -0.049 38.490 38.487 0.087 0.000 0.983 676 N HN 0.009 nan 8.380 nan 0.000 0.429 677 V N 0.382 120.266 119.914 -0.050 0.000 2.346 677 V HA -0.068 4.052 4.120 -0.001 0.000 0.244 677 V C 1.892 177.949 176.094 -0.061 0.000 1.037 677 V CA 1.066 63.344 62.300 -0.036 0.000 1.029 677 V CB -0.258 31.540 31.823 -0.042 0.000 0.663 677 V HN 0.274 nan 8.190 nan 0.000 0.454 678 L N 0.691 121.843 121.223 -0.118 0.000 2.478 678 L HA -0.019 4.320 4.340 -0.001 0.000 0.223 678 L C 2.188 178.880 176.870 -0.297 0.000 1.140 678 L CA 1.129 55.870 54.840 -0.166 0.000 0.842 678 L CB -0.486 41.457 42.059 -0.193 0.000 0.953 678 L HN 0.468 nan 8.230 nan 0.000 0.452 679 S N -1.486 114.041 115.700 -0.288 0.000 2.593 679 S HA 0.030 4.500 4.470 -0.001 0.000 0.217 679 S C 1.460 176.081 174.600 0.035 0.000 0.966 679 S CA -0.060 57.897 58.200 -0.404 0.000 0.914 679 S CB -0.024 63.030 63.200 -0.244 0.000 0.776 679 S HN 0.382 nan 8.310 nan 0.000 0.523 680 K N 0.093 120.532 120.400 0.065 0.000 2.358 680 K HA 0.303 4.623 4.320 -0.001 0.000 0.197 680 K C 0.002 176.740 176.600 0.231 0.000 1.025 680 K CA -0.232 56.158 56.287 0.173 0.000 1.104 680 K CB 0.236 32.826 32.500 0.150 0.000 0.855 680 K HN 0.356 nan 8.250 nan 0.000 0.531 681 C N -0.133 119.290 119.300 0.205 0.000 2.470 681 C HA 0.448 4.908 4.460 -0.001 0.000 0.350 681 C C 1.699 176.863 174.990 0.290 0.000 1.341 681 C CA -0.435 58.725 59.018 0.237 0.000 2.440 681 C CB 1.213 29.029 27.740 0.127 0.000 2.295 681 C HN 0.501 nan 8.230 nan 0.000 0.645 682 A N -0.092 122.855 122.820 0.212 0.000 2.140 682 A HA 0.470 4.790 4.320 -0.001 0.000 0.199 682 A C 1.162 178.802 177.584 0.093 0.000 1.416 682 A CA 0.687 52.788 52.037 0.108 0.000 1.018 682 A CB -0.925 18.073 19.000 -0.004 0.000 1.117 682 A HN 1.130 nan 8.150 nan 0.000 0.480 683 G N 1.216 110.081 108.800 0.108 0.000 2.287 683 G HA2 0.243 4.203 3.960 -0.001 0.000 0.235 683 G HA3 0.243 4.203 3.960 -0.001 0.000 0.235 683 G C 1.138 176.090 174.900 0.086 0.000 1.258 683 G CA 0.549 45.697 45.100 0.080 0.000 0.884 683 G HN 0.915 nan 8.290 nan 0.000 0.518 684 S N 1.713 117.446 115.700 0.054 0.000 2.402 684 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 684 S C 1.591 176.236 174.600 0.075 0.000 1.030 684 S CA 1.305 59.534 58.200 0.047 0.000 1.003 684 S CB 0.007 63.223 63.200 0.026 0.000 0.813 684 S HN 0.488 nan 8.310 nan 0.000 0.477 685 K N 0.673 121.118 120.400 0.074 0.000 2.399 685 K HA 0.314 4.634 4.320 -0.001 0.000 0.204 685 K C 0.761 177.409 176.600 0.081 0.000 1.023 685 K CA 0.019 56.351 56.287 0.075 0.000 1.127 685 K CB 0.489 33.024 32.500 0.059 0.000 0.856 685 K HN 0.498 nan 8.250 nan 0.000 0.514 686 K N -0.366 120.091 120.400 0.096 0.000 2.474 686 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 686 K C 0.632 177.275 176.600 0.072 0.000 1.248 686 K CA -0.355 55.971 56.287 0.065 0.000 0.946 686 K CB 0.250 32.779 32.500 0.049 0.000 1.102 686 K HN -0.007 nan 8.250 nan 0.000 0.541 687 F N 3.609 123.563 119.950 0.007 0.000 2.553 687 F HA 0.123 4.650 4.527 -0.001 0.000 0.356 687 F C 0.024 175.826 175.800 0.003 0.000 1.142 687 F CA 0.070 58.074 58.000 0.007 0.000 1.322 687 F CB 0.536 39.541 39.000 0.009 0.000 1.126 687 F HN -0.185 nan 8.300 nan 0.000 0.599 688 R N 4.876 124.729 120.500 -1.078 0.000 2.651 688 R HA 0.372 4.712 4.340 -0.001 0.000 0.278 688 R C -2.841 172.841 176.300 -1.030 0.000 1.010 688 R CA -2.271 53.432 56.100 -0.662 0.000 0.896 688 R CB 1.722 31.830 30.300 -0.321 0.000 1.211 688 R HN 0.379 nan 8.270 nan 0.000 0.456 689 P HA 0.054 nan 4.420 nan 0.000 0.270 689 P C -0.507 176.710 177.300 -0.139 0.000 1.223 689 P CA 0.095 63.131 63.100 -0.106 0.000 0.785 689 P CB 0.578 32.331 31.700 0.087 0.000 0.923 690 A N 3.895 126.697 122.820 -0.030 0.000 2.346 690 A HA 0.374 4.694 4.320 -0.001 0.000 0.252 690 A C -2.001 175.580 177.584 -0.006 0.000 1.089 690 A CA -1.047 50.978 52.037 -0.019 0.000 0.797 690 A CB -1.466 17.564 19.000 0.051 0.000 1.047 690 A HN 0.441 nan 8.150 nan 0.000 0.494 691 P HA 0.095 nan 4.420 nan 0.000 0.264 691 P C 0.273 177.603 177.300 0.049 0.000 1.179 691 P CA 0.904 64.007 63.100 0.004 0.000 0.763 691 P CB 0.585 32.316 31.700 0.051 0.000 0.806 692 A N 1.946 124.787 122.820 0.035 0.000 2.291 692 A HA 0.492 4.812 4.320 -0.001 0.000 0.220 692 A C 0.690 178.307 177.584 0.056 0.000 1.262 692 A CA 1.113 53.175 52.037 0.042 0.000 0.867 692 A CB -0.862 18.154 19.000 0.027 0.000 0.888 692 A HN 0.667 nan 8.150 nan 0.000 0.487 693 A N -2.317 120.555 122.820 0.087 0.000 2.343 693 A HA 0.637 4.957 4.320 -0.001 0.000 0.296 693 A C -0.004 177.671 177.584 0.152 0.000 1.020 693 A CA -0.262 51.830 52.037 0.092 0.000 0.579 693 A CB -0.739 18.303 19.000 0.070 0.000 1.441 693 A HN 1.612 nan 8.150 nan 0.000 0.552 694 A N -0.714 122.170 122.820 0.106 0.000 2.346 694 A HA 0.852 5.172 4.320 -0.001 0.000 0.255 694 A C -0.004 177.709 177.584 0.214 0.000 1.113 694 A CA 0.992 53.075 52.037 0.077 0.000 0.798 694 A CB -0.270 18.715 19.000 -0.026 0.000 1.073 694 A HN 2.190 nan 8.150 nan 0.000 0.502 695 F N -3.958 115.993 119.950 0.003 0.000 2.877 695 F HA 0.736 5.263 4.527 -0.001 0.000 0.319 695 F C -0.522 175.281 175.800 0.005 0.000 1.174 695 F CA -0.685 57.317 58.000 0.003 0.000 0.903 695 F CB 0.976 39.976 39.000 -0.000 0.000 1.357 695 F HN 0.904 nan 8.300 nan 0.000 0.472 696 A N 0.907 123.938 122.820 0.352 0.000 2.401 696 A HA 0.817 5.137 4.320 -0.001 0.000 0.310 696 A C -1.166 176.587 177.584 0.281 0.000 1.075 696 A CA -1.155 50.994 52.037 0.188 0.000 0.746 696 A CB 1.476 20.538 19.000 0.105 0.000 1.277 696 A HN 0.789 nan 8.150 nan 0.000 0.425 697 R N 1.973 122.582 120.500 0.183 0.000 2.408 697 R HA 0.282 4.621 4.340 -0.001 0.000 0.308 697 R C -0.602 175.744 176.300 0.078 0.000 1.210 697 R CA -0.104 56.088 56.100 0.153 0.000 1.115 697 R CB 0.459 30.840 30.300 0.135 0.000 1.127 697 R HN 0.796 nan 8.270 nan 0.000 0.523 698 E N 1.034 121.269 120.200 0.060 0.000 2.391 698 E HA 0.098 4.447 4.350 -0.001 0.000 0.255 698 E C -0.171 176.405 176.600 -0.039 0.000 1.187 698 E CA -0.556 55.861 56.400 0.029 0.000 0.941 698 E CB 0.623 30.347 29.700 0.039 0.000 1.010 698 E HN 0.411 nan 8.360 nan 0.000 0.458 699 C N 1.704 120.967 119.300 -0.063 0.000 2.601 699 C HA 0.271 4.731 4.460 -0.001 0.000 0.409 699 C C 0.365 175.191 174.990 -0.273 0.000 1.293 699 C CA -0.651 58.268 59.018 -0.165 0.000 2.101 699 C CB -0.442 27.234 27.740 -0.107 0.000 2.639 699 C HN 0.501 nan 8.230 nan 0.000 0.592 700 R N 1.438 121.608 120.500 -0.549 0.000 2.532 700 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 700 R C 0.395 176.395 176.300 -0.500 0.000 1.032 700 R CA -0.260 55.496 56.100 -0.573 0.000 1.089 700 R CB 0.630 30.459 30.300 -0.784 0.000 1.098 700 R HN 0.958 nan 8.270 nan 0.000 0.526 701 G N 0.388 108.972 108.800 -0.360 0.000 2.537 701 G HA2 0.702 4.661 3.960 -0.001 0.000 0.323 701 G HA3 0.702 4.661 3.960 -0.001 0.000 0.323 701 G C -1.317 173.553 174.900 -0.050 0.000 1.207 701 G CA -0.519 44.433 45.100 -0.247 0.000 0.976 701 G HN 0.414 nan 8.290 nan 0.000 0.487 702 F N -1.326 118.533 119.950 -0.152 0.000 2.615 702 F HA 0.639 5.166 4.527 -0.001 0.000 0.312 702 F C -2.022 173.843 175.800 0.109 0.000 1.119 702 F CA -2.337 55.612 58.000 -0.085 0.000 0.979 702 F CB 0.886 39.955 39.000 0.115 0.000 1.266 702 F HN 0.383 nan 8.300 nan 0.000 0.444 703 Y N 4.397 124.845 120.300 0.247 0.000 2.316 703 Y HA 0.514 5.064 4.550 -0.001 0.000 0.331 703 Y C 0.011 176.046 175.900 0.225 0.000 1.083 703 Y CA -1.094 57.108 58.100 0.170 0.000 1.206 703 Y CB 0.505 39.020 38.460 0.092 0.000 1.195 703 Y HN 0.609 nan 8.280 nan 0.000 0.497 704 F N -0.920 119.062 119.950 0.053 0.000 2.613 704 F HA 0.809 5.336 4.527 0.000 0.000 0.342 704 F C -0.614 175.197 175.800 0.019 0.000 1.066 704 F CA -2.003 56.012 58.000 0.026 0.000 1.002 704 F CB 1.205 40.148 39.000 -0.094 0.000 1.319 704 F HN 0.310 nan 8.300 nan 0.000 0.495 705 E N 1.265 121.554 120.200 0.149 0.000 2.241 705 E HA 0.376 4.726 4.350 -0.001 0.000 0.263 705 E C -1.813 174.841 176.600 0.091 0.000 0.882 705 E CA -0.910 55.505 56.400 0.024 0.000 0.769 705 E CB 2.736 32.456 29.700 0.033 0.000 1.185 705 E HN 0.486 nan 8.360 nan 0.000 0.415 706 L N 3.624 124.876 121.223 0.049 0.000 2.261 706 L HA 0.181 4.520 4.340 -0.001 0.000 0.289 706 L C -0.487 176.433 176.870 0.082 0.000 1.059 706 L CA -0.182 54.701 54.840 0.072 0.000 0.816 706 L CB 0.873 42.931 42.059 -0.001 0.000 1.191 706 L HN 0.429 nan 8.230 nan 0.000 0.431 707 Q N 3.667 123.542 119.800 0.125 0.000 2.307 707 Q HA 0.286 4.626 4.340 -0.001 0.000 0.262 707 Q C -0.615 175.527 176.000 0.237 0.000 0.961 707 Q CA -0.276 55.609 55.803 0.137 0.000 0.882 707 Q CB 1.148 29.934 28.738 0.081 0.000 1.264 707 Q HN 0.594 nan 8.270 nan 0.000 0.446 708 E N 4.227 124.585 120.200 0.264 0.000 2.338 708 E HA 0.329 4.679 4.350 -0.001 0.000 0.272 708 E C -0.869 175.706 176.600 -0.041 0.000 1.029 708 E CA -0.131 56.350 56.400 0.135 0.000 0.872 708 E CB 0.554 30.346 29.700 0.153 0.000 1.015 708 E HN 0.730 nan 8.360 nan 0.000 0.417 709 L N 2.672 123.794 121.223 -0.169 0.000 2.305 709 L HA 0.454 4.793 4.340 -0.001 0.000 0.261 709 L C -0.367 176.431 176.870 -0.119 0.000 1.100 709 L CA -1.259 53.523 54.840 -0.096 0.000 1.073 709 L CB 1.204 43.235 42.059 -0.046 0.000 1.656 709 L HN 0.543 nan 8.230 nan 0.000 0.536 710 K N 0.701 121.063 120.400 -0.063 0.000 2.201 710 K HA 0.262 4.582 4.320 -0.001 0.000 0.278 710 K C -0.357 176.220 176.600 -0.038 0.000 1.027 710 K CA -0.549 55.709 56.287 -0.049 0.000 0.909 710 K CB 1.768 34.256 32.500 -0.020 0.000 1.062 710 K HN 0.461 nan 8.250 nan 0.000 0.465 711 E N 2.909 123.085 120.200 -0.039 0.000 2.653 711 E HA -0.173 4.176 4.350 -0.001 0.000 0.264 711 E C -0.844 175.767 176.600 0.017 0.000 0.949 711 E CA 0.824 57.220 56.400 -0.008 0.000 0.953 711 E CB 0.512 30.211 29.700 -0.002 0.000 0.925 711 E HN 0.711 nan 8.360 nan 0.000 0.475 712 D N 2.170 122.600 120.400 0.050 0.000 3.158 712 D HA 0.179 4.818 4.640 -0.001 0.000 0.314 712 D C -1.226 175.124 176.300 0.082 0.000 1.308 712 D CA -0.588 53.449 54.000 0.063 0.000 1.001 712 D CB 1.087 41.934 40.800 0.078 0.000 1.389 712 D HN 0.454 nan 8.370 nan 0.000 0.595 713 D N 0.636 121.102 120.400 0.111 0.000 2.264 713 D HA 0.258 4.898 4.640 -0.001 0.000 0.250 713 D C -0.522 175.938 176.300 0.266 0.000 1.113 713 D CA 0.165 54.234 54.000 0.114 0.000 0.871 713 D CB 0.794 41.713 40.800 0.198 0.000 1.167 713 D HN 0.217 nan 8.370 nan 0.000 0.447 714 Y N 0.661 121.021 120.300 0.100 0.000 2.468 714 Y HA 0.624 5.173 4.550 -0.002 0.000 0.342 714 Y C -1.797 174.132 175.900 0.049 0.000 1.021 714 Y CA -1.368 56.830 58.100 0.163 0.000 1.079 714 Y CB 0.660 39.161 38.460 0.069 0.000 1.226 714 Y HN 0.174 nan 8.280 nan 0.000 0.460 715 Y N 2.066 122.651 120.300 0.475 0.000 2.442 715 Y HA 0.778 5.327 4.550 -0.001 0.000 0.344 715 Y C 0.373 176.525 175.900 0.421 0.000 0.976 715 Y CA -0.907 57.416 58.100 0.371 0.000 1.040 715 Y CB 2.498 41.102 38.460 0.239 0.000 1.228 715 Y HN 1.067 nan 8.280 nan 0.000 0.451 716 G N 2.017 111.073 108.800 0.426 0.000 2.949 716 G HA2 0.803 4.763 3.960 -0.001 0.000 0.285 716 G HA3 0.803 4.763 3.960 -0.001 0.000 0.285 716 G C -1.545 173.507 174.900 0.253 0.000 1.395 716 G CA -0.987 44.335 45.100 0.370 0.000 0.901 716 G HN 0.769 nan 8.290 nan 0.000 0.519 717 I N -2.602 118.085 120.570 0.196 0.000 2.913 717 I HA 0.783 4.953 4.170 -0.001 0.000 0.302 717 I C -1.448 174.688 176.117 0.032 0.000 1.246 717 I CA -0.722 60.603 61.300 0.042 0.000 1.010 717 I CB 2.502 40.429 38.000 -0.121 0.000 1.259 717 I HN 0.413 nan 8.210 nan 0.000 0.434 718 T N 6.155 120.697 114.554 -0.021 0.000 2.841 718 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 718 T C -0.138 174.502 174.700 -0.100 0.000 0.991 718 T CA -0.468 61.618 62.100 -0.023 0.000 0.966 718 T CB 1.401 70.275 68.868 0.010 0.000 0.962 718 T HN 0.408 nan 8.240 nan 0.000 0.438 719 L N 1.457 122.574 121.223 -0.176 0.000 2.454 719 L HA 0.535 4.875 4.340 -0.001 0.000 0.256 719 L C 1.220 177.921 176.870 -0.282 0.000 1.136 719 L CA -0.942 53.751 54.840 -0.245 0.000 0.804 719 L CB 0.756 42.649 42.059 -0.277 0.000 1.181 719 L HN 0.564 nan 8.230 nan 0.000 0.469 720 S N -0.320 115.255 115.700 -0.208 0.000 2.563 720 S HA -0.046 4.424 4.470 -0.001 0.000 0.284 720 S C 0.488 174.988 174.600 -0.167 0.000 1.331 720 S CA -0.433 57.686 58.200 -0.134 0.000 1.047 720 S CB 0.302 63.454 63.200 -0.080 0.000 0.859 720 S HN 0.569 nan 8.310 nan 0.000 0.514 721 D N 1.695 122.093 120.400 -0.003 0.000 2.324 721 D HA 0.042 4.681 4.640 -0.001 0.000 0.235 721 D C 0.928 177.315 176.300 0.144 0.000 1.095 721 D CA 0.295 54.408 54.000 0.188 0.000 0.871 721 D CB 0.027 40.943 40.800 0.194 0.000 0.906 721 D HN 0.731 nan 8.370 nan 0.000 0.522 722 D N -0.706 119.729 120.400 0.057 0.000 2.327 722 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 722 D C 1.079 177.415 176.300 0.059 0.000 0.989 722 D CA 0.125 54.157 54.000 0.053 0.000 0.873 722 D CB -0.302 40.512 40.800 0.024 0.000 0.955 722 D HN 0.046 nan 8.370 nan 0.000 0.515 723 S N 0.675 116.394 115.700 0.032 0.000 2.671 723 S HA 0.127 4.596 4.470 -0.001 0.000 0.272 723 S C 0.893 175.571 174.600 0.130 0.000 1.174 723 S CA -0.197 58.022 58.200 0.032 0.000 1.004 723 S CB 1.150 64.320 63.200 -0.050 0.000 1.077 723 S HN 0.196 nan 8.310 nan 0.000 0.553 724 D N -1.201 119.265 120.400 0.110 0.000 2.349 724 D HA -0.090 4.549 4.640 -0.001 0.000 0.224 724 D C 0.467 176.914 176.300 0.245 0.000 1.029 724 D CA 0.312 54.413 54.000 0.170 0.000 0.879 724 D CB -0.892 39.979 40.800 0.117 0.000 0.906 724 D HN 0.785 nan 8.370 nan 0.000 0.528 725 H N -0.610 118.476 119.070 0.027 0.000 3.366 725 H HA -0.169 4.387 4.556 -0.001 0.000 0.233 725 H C -0.312 174.982 175.328 -0.057 0.000 1.102 725 H CA 1.292 57.315 56.048 -0.042 0.000 1.184 725 H CB -1.166 28.535 29.762 -0.102 0.000 1.216 725 H HN 0.493 nan 8.280 nan 0.000 0.317 726 Q N -0.220 119.649 119.800 0.115 0.000 2.297 726 Q HA 0.644 4.984 4.340 -0.001 0.000 0.268 726 Q C -0.223 175.860 176.000 0.138 0.000 1.045 726 Q CA -0.672 55.172 55.803 0.069 0.000 0.861 726 Q CB 2.320 31.094 28.738 0.060 0.000 1.344 726 Q HN 0.230 nan 8.270 nan 0.000 0.452 727 F N -1.810 118.124 119.950 -0.026 0.000 2.686 727 F HA 0.567 5.095 4.527 0.002 0.000 0.311 727 F C -2.030 173.738 175.800 -0.055 0.000 1.128 727 F CA -1.383 56.590 58.000 -0.046 0.000 0.946 727 F CB 0.974 39.935 39.000 -0.066 0.000 1.336 727 F HN 0.287 nan 8.300 nan 0.000 0.457 728 L N 3.817 125.096 121.223 0.094 0.000 2.276 728 L HA 0.445 4.784 4.340 -0.001 0.000 0.286 728 L C 0.091 176.969 176.870 0.014 0.000 1.061 728 L CA -0.685 54.142 54.840 -0.022 0.000 0.807 728 L CB 1.231 43.301 42.059 0.018 0.000 1.177 728 L HN 0.645 nan 8.230 nan 0.000 0.429 729 L N 2.017 123.160 121.223 -0.133 0.000 2.475 729 L HA 0.200 4.539 4.340 -0.001 0.000 0.212 729 L C 1.747 178.580 176.870 -0.061 0.000 1.204 729 L CA 0.056 54.835 54.840 -0.102 0.000 0.843 729 L CB 0.439 42.372 42.059 -0.211 0.000 1.360 729 L HN 0.776 nan 8.230 nan 0.000 0.527 730 A N 0.493 123.274 122.820 -0.066 0.000 1.969 730 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 730 A C 1.424 178.960 177.584 -0.080 0.000 1.169 730 A CA 1.743 53.743 52.037 -0.062 0.000 0.635 730 A CB -0.837 18.126 19.000 -0.060 0.000 0.810 730 A HN 0.889 nan 8.150 nan 0.000 0.445 731 N N -1.401 117.239 118.700 -0.100 0.000 2.370 731 N HA 0.145 4.885 4.740 -0.001 0.000 0.198 731 N C 0.379 175.793 175.510 -0.160 0.000 1.156 731 N CA 0.642 53.602 53.050 -0.149 0.000 0.839 731 N CB -0.028 38.354 38.487 -0.175 0.000 0.989 731 N HN 0.586 nan 8.380 nan 0.000 0.468 732 Q N -2.215 117.534 119.800 -0.085 0.000 2.342 732 Q HA -0.143 4.197 4.340 -0.001 0.000 0.196 732 Q C -0.820 175.199 176.000 0.031 0.000 0.629 732 Q CA 0.756 56.551 55.803 -0.014 0.000 1.365 732 Q CB -1.691 27.062 28.738 0.025 0.000 1.406 732 Q HN 0.279 nan 8.270 nan 0.000 0.840 733 V N 1.322 121.216 119.914 -0.032 0.000 2.788 733 V HA 0.018 4.138 4.120 -0.001 0.000 0.307 733 V C 0.630 176.684 176.094 -0.067 0.000 1.069 733 V CA 0.529 62.842 62.300 0.021 0.000 1.173 733 V CB 1.257 33.087 31.823 0.011 0.000 0.925 733 V HN 0.078 nan 8.190 nan 0.000 0.492 734 V N 6.340 126.240 119.914 -0.023 0.000 2.383 734 V HA 0.446 4.565 4.120 -0.001 0.000 0.275 734 V C 0.016 175.968 176.094 -0.236 0.000 1.036 734 V CA -0.155 62.066 62.300 -0.131 0.000 0.889 734 V CB 1.508 33.302 31.823 -0.048 0.000 0.985 734 V HN 0.761 nan 8.190 nan 0.000 0.459 735 V N 2.181 121.846 119.914 -0.415 0.000 2.960 735 V HA 0.666 4.785 4.120 -0.001 0.000 0.315 735 V C -0.519 175.373 176.094 -0.337 0.000 1.087 735 V CA -0.761 61.283 62.300 -0.426 0.000 0.982 735 V CB 2.034 33.520 31.823 -0.561 0.000 1.039 735 V HN 0.881 nan 8.190 nan 0.000 0.437 736 H N 2.546 121.486 119.070 -0.216 0.000 2.492 736 H HA 0.487 5.044 4.556 0.000 0.000 0.345 736 H C -0.124 175.245 175.328 0.069 0.000 1.136 736 H CA -0.014 55.999 56.048 -0.057 0.000 1.202 736 H CB 1.897 31.629 29.762 -0.050 0.000 1.524 736 H HN 1.077 nan 8.280 nan 0.000 0.506 737 N N 0.000 118.511 118.700 -0.314 0.000 1.763 737 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 737 N CA 0.000 53.052 53.050 0.003 0.000 0.885 737 N CB 0.000 38.524 38.487 0.062 0.000 1.341 737 N HN 0.000 nan 8.380 nan 0.000 0.667