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 2hx3_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.322 176.300 0.037 0.000 0.893 299 R CA 0.000 56.155 56.100 0.091 0.000 0.921 299 R CB 0.000 30.366 30.300 0.110 0.000 0.687 300 F N 3.999 124.011 119.950 0.102 0.000 2.432 300 F HA 0.632 5.161 4.527 0.004 0.000 0.329 300 F C 0.105 175.970 175.800 0.107 0.000 1.076 300 F CA -0.595 57.481 58.000 0.128 0.000 1.018 300 F CB 1.427 40.468 39.000 0.069 0.000 1.201 300 F HN 0.173 nan 8.300 nan 0.000 0.489 301 L N 2.347 123.718 121.223 0.247 0.000 2.455 301 L HA 0.480 4.822 4.340 0.004 0.000 0.264 301 L C -0.901 176.051 176.870 0.137 0.000 0.968 301 L CA -0.869 54.031 54.840 0.100 0.000 0.827 301 L CB 2.520 44.504 42.059 -0.125 0.000 1.317 301 L HN 0.554 nan 8.230 nan 0.000 0.407 302 K N 2.262 122.719 120.400 0.095 0.000 2.203 302 K HA 0.768 5.091 4.320 0.004 0.000 0.251 302 K C -1.029 175.594 176.600 0.039 0.000 0.944 302 K CA -0.817 55.511 56.287 0.069 0.000 0.829 302 K CB 2.977 35.496 32.500 0.031 0.000 1.125 302 K HN 0.376 nan 8.250 nan 0.000 0.430 303 V N -1.150 118.759 119.914 -0.009 0.000 2.735 303 V HA 0.594 4.716 4.120 0.004 0.000 0.310 303 V C -0.830 175.209 176.094 -0.092 0.000 1.061 303 V CA -0.915 61.377 62.300 -0.013 0.000 0.913 303 V CB 1.637 33.461 31.823 0.002 0.000 1.005 303 V HN 0.793 nan 8.190 nan 0.000 0.428 304 K N 3.190 123.538 120.400 -0.086 0.000 2.259 304 K HA 0.461 4.783 4.320 0.004 0.000 0.249 304 K C -0.930 175.573 176.600 -0.161 0.000 0.942 304 K CA -0.705 55.439 56.287 -0.238 0.000 0.816 304 K CB 1.946 34.136 32.500 -0.517 0.000 1.155 304 K HN 0.898 nan 8.250 nan 0.000 0.428 305 N N 4.094 122.706 118.700 -0.146 0.000 2.457 305 N HA 0.090 4.832 4.740 0.004 0.000 0.250 305 N C -0.386 175.125 175.510 0.001 0.000 0.982 305 N CA -0.353 52.722 53.050 0.041 0.000 0.941 305 N CB 0.418 38.937 38.487 0.055 0.000 1.120 305 N HN 0.660 nan 8.380 nan 0.000 0.505 306 W N 2.108 123.483 121.300 0.126 0.000 2.961 306 W HA 0.099 4.761 4.660 0.003 0.000 0.240 306 W C 1.888 178.462 176.519 0.091 0.000 1.305 306 W CA -0.152 57.261 57.345 0.113 0.000 1.465 306 W CB 0.251 29.796 29.460 0.141 0.000 1.135 306 W HN 0.649 nan 8.180 nan 0.000 0.688 307 E N -0.459 119.881 120.200 0.233 0.000 2.340 307 E HA -0.080 4.272 4.350 0.004 0.000 0.198 307 E C 1.872 178.494 176.600 0.037 0.000 0.961 307 E CA 1.531 57.973 56.400 0.070 0.000 0.905 307 E CB 0.280 29.959 29.700 -0.036 0.000 0.884 307 E HN 0.200 nan 8.360 nan 0.000 0.491 308 T N -3.276 111.298 114.554 0.034 0.000 3.004 308 T HA 0.150 4.502 4.350 0.004 0.000 0.266 308 T C 0.223 174.900 174.700 -0.037 0.000 0.986 308 T CA 0.352 62.452 62.100 -0.001 0.000 0.902 308 T CB 0.359 69.229 68.868 0.003 0.000 1.118 308 T HN -0.020 nan 8.240 nan 0.000 0.522 309 D N 0.228 120.583 120.400 -0.074 0.000 3.046 309 D HA -0.119 4.524 4.640 0.004 0.000 0.210 309 D C -0.167 176.044 176.300 -0.149 0.000 1.124 309 D CA 0.598 54.507 54.000 -0.153 0.000 0.986 309 D CB -1.990 38.742 40.800 -0.114 0.000 1.118 309 D HN 0.479 nan 8.370 nan 0.000 0.416 310 V N 0.953 120.801 119.914 -0.111 0.000 2.485 310 V HA 0.154 4.276 4.120 0.004 0.000 0.287 310 V C 0.959 176.966 176.094 -0.144 0.000 1.022 310 V CA -0.065 62.173 62.300 -0.105 0.000 1.067 310 V CB 1.350 33.127 31.823 -0.077 0.000 0.967 310 V HN -0.035 nan 8.190 nan 0.000 0.479 311 V N 7.202 127.032 119.914 -0.140 0.000 2.547 311 V HA 0.572 4.695 4.120 0.004 0.000 0.299 311 V C -0.021 175.986 176.094 -0.145 0.000 1.040 311 V CA -0.530 61.679 62.300 -0.151 0.000 0.913 311 V CB 1.763 33.508 31.823 -0.130 0.000 0.992 311 V HN 0.641 nan 8.190 nan 0.000 0.449 312 L N 2.682 123.791 121.223 -0.189 0.000 2.371 312 L HA 0.690 5.032 4.340 0.004 0.000 0.262 312 L C -0.356 176.482 176.870 -0.054 0.000 1.006 312 L CA -0.494 54.213 54.840 -0.223 0.000 0.818 312 L CB 2.727 44.377 42.059 -0.682 0.000 1.354 312 L HN 0.540 nan 8.230 nan 0.000 0.415 313 T N -0.301 114.345 114.554 0.152 0.000 2.807 313 T HA 0.273 4.625 4.350 0.004 0.000 0.279 313 T C -1.042 173.922 174.700 0.441 0.000 0.993 313 T CA -0.492 61.778 62.100 0.284 0.000 0.970 313 T CB 1.728 70.766 68.868 0.284 0.000 0.950 313 T HN 0.466 nan 8.240 nan 0.000 0.441 314 D N 1.858 122.490 120.400 0.388 0.000 2.256 314 D HA 0.301 4.943 4.640 0.004 0.000 0.240 314 D C 0.634 177.036 176.300 0.170 0.000 1.062 314 D CA -0.411 53.756 54.000 0.278 0.000 0.832 314 D CB 1.762 42.754 40.800 0.320 0.000 1.135 314 D HN 0.658 nan 8.370 nan 0.000 0.484 315 T N 0.871 115.400 114.554 -0.041 0.000 2.954 315 T HA -0.030 4.322 4.350 0.004 0.000 0.252 315 T C 1.852 176.316 174.700 -0.393 0.000 0.983 315 T CA -0.214 61.691 62.100 -0.325 0.000 0.941 315 T CB 0.037 68.665 68.868 -0.401 0.000 1.141 315 T HN 0.249 nan 8.240 nan 0.000 0.500 316 L N 3.225 124.306 121.223 -0.237 0.000 2.127 316 L HA -0.106 4.237 4.340 0.004 0.000 0.211 316 L C 2.605 179.227 176.870 -0.412 0.000 1.089 316 L CA 2.059 56.758 54.840 -0.234 0.000 0.757 316 L CB -0.887 41.117 42.059 -0.091 0.000 0.899 316 L HN 0.596 nan 8.230 nan 0.000 0.434 317 H N -1.072 117.582 119.070 -0.692 0.000 2.489 317 H HA -0.165 4.394 4.556 0.004 0.000 0.295 317 H C 1.959 176.943 175.328 -0.573 0.000 1.082 317 H CA 1.565 56.895 56.048 -1.197 0.000 1.295 317 H CB -0.762 28.319 29.762 -1.134 0.000 1.380 317 H HN 0.453 nan 8.280 nan 0.000 0.548 318 L N 0.478 121.107 121.223 -0.990 0.000 2.191 318 L HA -0.126 4.216 4.340 0.004 0.000 0.212 318 L C 2.153 178.815 176.870 -0.347 0.000 1.103 318 L CA 1.082 55.534 54.840 -0.647 0.000 0.769 318 L CB -0.254 41.445 42.059 -0.600 0.000 0.908 318 L HN 0.115 nan 8.230 nan 0.000 0.438 319 K N -0.237 119.983 120.400 -0.300 0.000 2.459 319 K HA 0.068 4.390 4.320 0.004 0.000 0.193 319 K C 0.945 177.477 176.600 -0.113 0.000 1.030 319 K CA 0.114 56.300 56.287 -0.168 0.000 1.026 319 K CB -0.124 32.299 32.500 -0.128 0.000 0.809 319 K HN 0.074 nan 8.250 nan 0.000 0.504 320 S N 1.643 117.255 115.700 -0.147 0.000 2.515 320 S HA 0.018 4.491 4.470 0.004 0.000 0.285 320 S C 1.247 175.829 174.600 -0.030 0.000 1.265 320 S CA 0.232 58.403 58.200 -0.048 0.000 1.079 320 S CB 0.458 63.627 63.200 -0.051 0.000 0.877 320 S HN 0.489 nan 8.310 nan 0.000 0.493 321 T N 3.941 118.495 114.554 -0.000 0.000 3.056 321 T HA 0.283 4.635 4.350 0.004 0.000 0.241 321 T C 0.952 175.658 174.700 0.010 0.000 1.006 321 T CA -0.216 61.884 62.100 -0.001 0.000 1.115 321 T CB -0.418 68.451 68.868 0.002 0.000 0.939 321 T HN 0.500 nan 8.240 nan 0.000 0.462 322 L N 1.757 122.992 121.223 0.020 0.000 2.479 322 L HA 0.312 4.654 4.340 0.004 0.000 0.270 322 L C 0.552 177.439 176.870 0.027 0.000 1.236 322 L CA -0.294 54.558 54.840 0.020 0.000 0.823 322 L CB 0.183 42.253 42.059 0.018 0.000 1.098 322 L HN 0.316 nan 8.230 nan 0.000 0.500 323 E N -0.603 119.611 120.200 0.023 0.000 2.283 323 E HA 0.126 4.478 4.350 0.004 0.000 0.271 323 E C 0.429 177.049 176.600 0.032 0.000 1.031 323 E CA 0.048 56.464 56.400 0.026 0.000 0.868 323 E CB 1.432 31.144 29.700 0.019 0.000 1.094 323 E HN 0.718 nan 8.360 nan 0.000 0.401 324 T N -1.463 113.114 114.554 0.038 0.000 3.031 324 T HA 0.225 4.577 4.350 0.004 0.000 0.254 324 T C 1.343 176.066 174.700 0.037 0.000 1.060 324 T CA 0.569 62.694 62.100 0.042 0.000 1.135 324 T CB 0.248 69.149 68.868 0.055 0.000 0.896 324 T HN 0.747 nan 8.240 nan 0.000 0.472 325 G N 0.278 109.097 108.800 0.033 0.000 2.316 325 G HA2 -0.173 3.790 3.960 0.004 0.000 0.203 325 G HA3 -0.173 3.790 3.960 0.004 0.000 0.203 325 G C 0.260 175.178 174.900 0.031 0.000 0.999 325 G CA -0.260 44.861 45.100 0.033 0.000 0.649 325 G HN 0.755 nan 8.290 nan 0.000 0.489 326 C N 1.816 121.134 119.300 0.031 0.000 2.422 326 C HA 0.899 5.361 4.460 0.004 0.000 0.364 326 C C 1.074 176.071 174.990 0.010 0.000 1.251 326 C CA 0.503 59.537 59.018 0.026 0.000 2.441 326 C CB 0.921 28.680 27.740 0.030 0.000 2.393 326 C HN 0.952 nan 8.230 nan 0.000 0.606 327 T N -1.534 113.020 114.554 0.001 0.000 2.742 327 T HA 0.415 4.767 4.350 0.004 0.000 0.282 327 T C 0.273 174.942 174.700 -0.052 0.000 1.025 327 T CA -0.448 61.629 62.100 -0.040 0.000 1.020 327 T CB 1.038 69.872 68.868 -0.056 0.000 1.317 327 T HN 0.511 nan 8.240 nan 0.000 0.538 328 E N -0.583 119.530 120.200 -0.145 0.000 2.347 328 E HA 0.042 4.394 4.350 0.004 0.000 0.196 328 E C 1.332 177.938 176.600 0.009 0.000 1.008 328 E CA 1.115 57.446 56.400 -0.114 0.000 0.852 328 E CB -0.276 29.303 29.700 -0.201 0.000 0.783 328 E HN 0.784 nan 8.360 nan 0.000 0.505 329 H N -1.392 117.685 119.070 0.011 0.000 2.648 329 H HA 0.393 4.951 4.556 0.004 0.000 0.265 329 H C 0.195 175.529 175.328 0.009 0.000 0.961 329 H CA -0.287 55.766 56.048 0.009 0.000 1.185 329 H CB 1.385 31.152 29.762 0.009 0.000 1.449 329 H HN 0.017 nan 8.280 nan 0.000 0.523 330 I N 0.217 120.853 120.570 0.110 0.000 2.913 330 I HA 0.267 4.439 4.170 0.004 0.000 0.302 330 I C -1.458 174.686 176.117 0.045 0.000 1.246 330 I CA -1.006 60.336 61.300 0.070 0.000 1.010 330 I CB 2.589 40.629 38.000 0.067 0.000 1.259 330 I HN 0.069 nan 8.210 nan 0.000 0.434 331 C N 7.453 126.776 119.300 0.037 0.000 2.345 331 C HA 0.552 5.014 4.460 0.004 0.000 0.323 331 C C 0.601 175.614 174.990 0.038 0.000 1.276 331 C CA -0.566 58.472 59.018 0.032 0.000 1.543 331 C CB 0.818 28.570 27.740 0.021 0.000 2.211 331 C HN 0.781 nan 8.230 nan 0.000 0.493 332 M N 4.667 124.294 119.600 0.045 0.000 2.576 332 M HA 0.197 4.680 4.480 0.004 0.000 0.322 332 M C 1.765 178.107 176.300 0.070 0.000 1.184 332 M CA 0.088 55.421 55.300 0.055 0.000 0.967 332 M CB -0.204 32.428 32.600 0.053 0.000 1.372 332 M HN 0.991 nan 8.290 nan 0.000 0.509 333 G N 1.532 110.372 108.800 0.068 0.000 2.499 333 G HA2 -0.217 3.745 3.960 0.004 0.000 0.221 333 G HA3 -0.217 3.745 3.960 0.004 0.000 0.221 333 G C 1.376 176.356 174.900 0.133 0.000 1.109 333 G CA 1.520 46.675 45.100 0.091 0.000 0.749 333 G HN 0.592 nan 8.290 nan 0.000 0.568 334 S N -0.489 115.282 115.700 0.118 0.000 2.568 334 S HA 0.400 4.873 4.470 0.004 0.000 0.232 334 S C 0.509 175.197 174.600 0.147 0.000 0.975 334 S CA -0.664 57.623 58.200 0.146 0.000 0.949 334 S CB 0.219 63.484 63.200 0.108 0.000 0.829 334 S HN 0.020 nan 8.310 nan 0.000 0.479 335 I N 2.609 123.257 120.570 0.131 0.000 2.396 335 I HA 0.223 4.395 4.170 0.004 0.000 0.289 335 I C 1.470 177.686 176.117 0.166 0.000 1.056 335 I CA -0.164 61.208 61.300 0.120 0.000 1.365 335 I CB 0.664 38.717 38.000 0.088 0.000 1.407 335 I HN 0.304 nan 8.210 nan 0.000 0.509 336 M N 7.381 127.086 119.600 0.175 0.000 2.065 336 M HA -0.098 4.384 4.480 0.004 0.000 0.259 336 M C 0.325 176.732 176.300 0.178 0.000 1.069 336 M CA 2.187 57.625 55.300 0.231 0.000 1.110 336 M CB 0.087 32.786 32.600 0.166 0.000 1.328 336 M HN 0.476 nan 8.290 nan 0.000 0.405 337 L N 0.568 121.849 121.223 0.098 0.000 2.433 337 L HA 0.443 4.785 4.340 0.004 0.000 0.256 337 L C -2.143 174.777 176.870 0.084 0.000 1.063 337 L CA -1.947 52.947 54.840 0.091 0.000 0.922 337 L CB 0.097 42.145 42.059 -0.017 0.000 1.238 337 L HN 0.111 nan 8.230 nan 0.000 0.466 349 R N 1.594 122.090 120.500 -0.005 0.000 2.615 349 R HA 0.695 5.037 4.340 0.004 0.000 0.270 349 R C 0.073 176.383 176.300 0.017 0.000 1.081 349 R CA -0.170 55.934 56.100 0.006 0.000 1.154 349 R CB 1.190 31.494 30.300 0.007 0.000 1.063 349 R HN 0.881 nan 8.270 nan 0.000 0.519 350 T N 1.524 116.093 114.554 0.025 0.000 2.929 350 T HA 0.166 4.518 4.350 0.004 0.000 0.284 350 T C 1.139 175.866 174.700 0.046 0.000 1.014 350 T CA -0.786 61.332 62.100 0.030 0.000 1.051 350 T CB 1.580 70.463 68.868 0.025 0.000 1.028 350 T HN 0.418 nan 8.240 nan 0.000 0.485 351 K N 1.077 121.506 120.400 0.048 0.000 2.089 351 K HA -0.234 4.088 4.320 0.004 0.000 0.210 351 K C 1.762 178.405 176.600 0.072 0.000 1.048 351 K CA 1.910 58.236 56.287 0.064 0.000 0.926 351 K CB -0.169 32.357 32.500 0.043 0.000 0.714 351 K HN 0.633 nan 8.250 nan 0.000 0.448 352 D N 1.360 121.790 120.400 0.050 0.000 2.126 352 D HA -0.231 4.411 4.640 0.004 0.000 0.190 352 D C 2.063 178.402 176.300 0.064 0.000 1.001 352 D CA 2.064 56.093 54.000 0.048 0.000 0.841 352 D CB 0.051 40.870 40.800 0.032 0.000 0.949 352 D HN 0.408 nan 8.370 nan 0.000 0.446 353 Q N -0.882 118.953 119.800 0.058 0.000 2.354 353 Q HA -0.001 4.342 4.340 0.004 0.000 0.203 353 Q C 2.239 178.281 176.000 0.070 0.000 0.933 353 Q CA 0.113 55.950 55.803 0.056 0.000 0.901 353 Q CB -0.241 28.519 28.738 0.037 0.000 1.007 353 Q HN 0.329 nan 8.270 nan 0.000 0.495 354 L N 0.963 122.240 121.223 0.090 0.000 1.961 354 L HA -0.097 4.245 4.340 0.004 0.000 0.210 354 L C 2.232 179.170 176.870 0.114 0.000 1.072 354 L CA 1.770 56.678 54.840 0.113 0.000 0.749 354 L CB -0.996 41.149 42.059 0.143 0.000 0.889 354 L HN 0.190 nan 8.230 nan 0.000 0.432 355 F N 1.588 121.546 119.950 0.013 0.000 2.115 355 F HA -0.186 4.343 4.527 0.004 0.000 0.300 355 F C -0.573 175.224 175.800 -0.006 0.000 1.092 355 F CA 2.223 60.206 58.000 -0.028 0.000 1.245 355 F CB -1.586 37.388 39.000 -0.042 0.000 0.995 355 F HN 0.237 nan 8.300 nan 0.000 0.481 356 P HA -0.185 nan 4.420 nan 0.000 0.217 356 P C 2.095 179.337 177.300 -0.096 0.000 1.150 356 P CA 1.720 64.785 63.100 -0.057 0.000 0.832 356 P CB -0.239 31.487 31.700 0.044 0.000 0.787 357 L N -0.603 120.596 121.223 -0.039 0.000 2.093 357 L HA -0.111 4.232 4.340 0.004 0.000 0.208 357 L C 2.843 179.720 176.870 0.012 0.000 1.085 357 L CA 1.485 56.329 54.840 0.007 0.000 0.755 357 L CB -1.250 40.829 42.059 0.034 0.000 0.904 357 L HN -0.055 nan 8.230 nan 0.000 0.435 358 A N 0.464 123.234 122.820 -0.083 0.000 1.858 358 A HA -0.276 4.047 4.320 0.004 0.000 0.216 358 A C 2.391 179.865 177.584 -0.184 0.000 1.190 358 A CA 2.141 54.104 52.037 -0.124 0.000 0.617 358 A CB -0.496 18.215 19.000 -0.482 0.000 0.827 358 A HN 0.324 nan 8.150 nan 0.000 0.443 359 K N -0.188 119.926 120.400 -0.477 0.000 2.009 359 K HA -0.214 4.108 4.320 0.004 0.000 0.210 359 K C 1.962 178.517 176.600 -0.076 0.000 1.049 359 K CA 1.839 57.912 56.287 -0.356 0.000 0.929 359 K CB -0.250 31.977 32.500 -0.455 0.000 0.714 359 K HN 0.612 nan 8.250 nan 0.000 0.440 360 E N -0.400 119.783 120.200 -0.028 0.000 2.085 360 E HA -0.226 4.127 4.350 0.004 0.000 0.194 360 E C 1.892 178.547 176.600 0.091 0.000 0.994 360 E CA 1.440 57.867 56.400 0.045 0.000 0.801 360 E CB -0.236 29.493 29.700 0.048 0.000 0.743 360 E HN 0.344 nan 8.360 nan 0.000 0.453 361 F N 1.449 121.404 119.950 0.008 0.000 2.060 361 F HA -0.152 4.377 4.527 0.004 0.000 0.295 361 F C 1.988 177.831 175.800 0.071 0.000 1.120 361 F CA 1.296 59.327 58.000 0.053 0.000 1.205 361 F CB -0.358 38.683 39.000 0.068 0.000 0.986 361 F HN -0.115 nan 8.300 nan 0.000 0.470 362 L N 0.140 121.265 121.223 -0.164 0.000 2.127 362 L HA -0.236 4.107 4.340 0.004 0.000 0.211 362 L C 2.132 178.966 176.870 -0.059 0.000 1.089 362 L CA 1.399 56.165 54.840 -0.123 0.000 0.757 362 L CB -0.887 41.236 42.059 0.107 0.000 0.899 362 L HN 0.130 nan 8.230 nan 0.000 0.434 363 D N -0.270 120.143 120.400 0.022 0.000 2.117 363 D HA -0.183 4.459 4.640 0.004 0.000 0.197 363 D C 2.333 178.647 176.300 0.024 0.000 0.987 363 D CA 1.106 55.191 54.000 0.141 0.000 0.829 363 D CB -0.117 40.863 40.800 0.300 0.000 0.961 363 D HN 0.377 nan 8.370 nan 0.000 0.460 364 Q N -0.785 118.957 119.800 -0.097 0.000 2.084 364 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 364 Q C 2.039 177.821 176.000 -0.363 0.000 0.978 364 Q CA 1.134 56.848 55.803 -0.148 0.000 0.844 364 Q CB -0.236 28.457 28.738 -0.074 0.000 0.898 364 Q HN 0.394 nan 8.270 nan 0.000 0.426 365 Y N -0.272 119.542 120.300 -0.809 0.000 2.145 365 Y HA -0.276 4.276 4.550 0.004 0.000 0.286 365 Y C 1.586 176.990 175.900 -0.827 0.000 1.145 365 Y CA 1.514 58.877 58.100 -1.229 0.000 1.148 365 Y CB -0.340 37.300 38.460 -1.368 0.000 0.981 365 Y HN 0.092 nan 8.280 nan 0.000 0.507 366 Y N -0.381 119.481 120.300 -0.731 0.000 2.352 366 Y HA -0.164 4.388 4.550 0.004 0.000 0.292 366 Y C 2.738 178.387 175.900 -0.419 0.000 1.136 366 Y CA 1.584 59.254 58.100 -0.717 0.000 1.227 366 Y CB -0.355 37.527 38.460 -0.963 0.000 0.991 366 Y HN 0.096 nan 8.280 nan 0.000 0.545 367 S N -0.691 114.931 115.700 -0.130 0.000 2.368 367 S HA -0.202 4.270 4.470 0.004 0.000 0.224 367 S C 2.280 176.782 174.600 -0.163 0.000 1.029 367 S CA 1.303 59.469 58.200 -0.057 0.000 0.988 367 S CB -0.571 62.583 63.200 -0.077 0.000 0.838 367 S HN 0.636 nan 8.310 nan 0.000 0.462 368 S N 2.668 118.205 115.700 -0.272 0.000 2.400 368 S HA -0.090 4.382 4.470 0.004 0.000 0.232 368 S C 1.666 176.128 174.600 -0.230 0.000 1.025 368 S CA 1.244 59.328 58.200 -0.194 0.000 0.993 368 S CB -0.859 62.252 63.200 -0.149 0.000 0.808 368 S HN 0.726 nan 8.310 nan 0.000 0.478 369 I N -2.935 117.380 120.570 -0.424 0.000 3.810 369 I HA 0.368 4.540 4.170 0.004 0.000 0.322 369 I C -0.348 175.652 176.117 -0.195 0.000 1.288 369 I CA -0.443 60.651 61.300 -0.343 0.000 1.143 369 I CB -0.223 37.446 38.000 -0.551 0.000 1.012 369 I HN -0.103 nan 8.210 nan 0.000 0.423 370 K N 2.294 122.612 120.400 -0.137 0.000 3.162 370 K HA -0.141 4.181 4.320 0.004 0.000 0.268 370 K C -0.074 176.519 176.600 -0.011 0.000 1.062 370 K CA 0.419 56.676 56.287 -0.051 0.000 0.769 370 K CB -1.556 30.921 32.500 -0.039 0.000 1.274 370 K HN 0.580 nan 8.250 nan 0.000 0.478 371 R N -0.343 120.166 120.500 0.016 0.000 2.563 371 R HA 0.162 4.504 4.340 0.004 0.000 0.443 371 R C 0.037 176.424 176.300 0.145 0.000 0.956 371 R CA -0.484 55.669 56.100 0.089 0.000 1.141 371 R CB -0.006 30.372 30.300 0.131 0.000 1.553 371 R HN 0.170 nan 8.270 nan 0.000 0.577 372 F N 1.442 121.399 119.950 0.012 0.000 2.578 372 F HA 0.239 4.769 4.527 0.004 0.000 0.376 372 F C 1.473 177.366 175.800 0.155 0.000 1.085 372 F CA 2.004 60.048 58.000 0.073 0.000 1.260 372 F CB 0.697 39.707 39.000 0.016 0.000 1.095 372 F HN 0.537 nan 8.300 nan 0.000 0.573 373 G N 3.106 111.744 108.800 -0.271 0.000 2.179 373 G HA2 -0.315 3.647 3.960 0.004 0.000 0.260 373 G HA3 -0.315 3.647 3.960 0.004 0.000 0.260 373 G C 0.410 175.225 174.900 -0.143 0.000 0.977 373 G CA 0.405 45.341 45.100 -0.273 0.000 0.641 373 G HN 1.171 nan 8.290 nan 0.000 0.533 374 S N -0.578 115.081 115.700 -0.069 0.000 2.617 374 S HA 0.445 4.917 4.470 0.004 0.000 0.255 374 S C 1.414 175.946 174.600 -0.114 0.000 1.318 374 S CA 0.735 58.904 58.200 -0.053 0.000 0.978 374 S CB 1.323 64.526 63.200 0.006 0.000 0.961 374 S HN 0.509 nan 8.310 nan 0.000 0.582 375 K N 0.035 120.389 120.400 -0.077 0.000 2.103 375 K HA 0.035 4.357 4.320 0.004 0.000 0.204 375 K C 2.262 178.802 176.600 -0.101 0.000 1.052 375 K CA 0.943 57.176 56.287 -0.090 0.000 0.945 375 K CB -0.847 31.623 32.500 -0.051 0.000 0.722 375 K HN 0.710 nan 8.250 nan 0.000 0.443 376 A N 0.691 123.476 122.820 -0.059 0.000 1.902 376 A HA -0.239 4.083 4.320 0.004 0.000 0.217 376 A C 2.028 179.473 177.584 -0.232 0.000 1.181 376 A CA 1.805 53.828 52.037 -0.024 0.000 0.623 376 A CB -0.973 18.105 19.000 0.131 0.000 0.818 376 A HN 0.621 nan 8.150 nan 0.000 0.443 377 H N -1.412 117.246 119.070 -0.687 0.000 2.270 377 H HA -0.135 4.423 4.556 0.004 0.000 0.299 377 H C 2.118 177.055 175.328 -0.651 0.000 1.077 377 H CA 1.550 56.819 56.048 -1.298 0.000 1.294 377 H CB -0.090 29.020 29.762 -1.087 0.000 1.371 377 H HN 0.312 nan 8.280 nan 0.000 0.491 378 M N 1.029 120.354 119.600 -0.460 0.000 2.080 378 M HA -0.173 4.309 4.480 0.004 0.000 0.260 378 M C 1.763 177.932 176.300 -0.218 0.000 1.068 378 M CA 1.276 56.345 55.300 -0.386 0.000 1.109 378 M CB -0.878 31.547 32.600 -0.292 0.000 1.342 378 M HN 0.375 nan 8.290 nan 0.000 0.405 379 D N -0.432 119.875 120.400 -0.156 0.000 2.117 379 D HA -0.164 4.478 4.640 0.004 0.000 0.197 379 D C 2.084 178.354 176.300 -0.050 0.000 0.987 379 D CA 1.162 55.112 54.000 -0.082 0.000 0.829 379 D CB -0.350 40.422 40.800 -0.047 0.000 0.961 379 D HN 0.155 nan 8.370 nan 0.000 0.460 380 R N 0.917 121.386 120.500 -0.052 0.000 2.083 380 R HA -0.055 4.288 4.340 0.004 0.000 0.237 380 R C 2.344 178.659 176.300 0.025 0.000 1.137 380 R CA 1.036 57.152 56.100 0.026 0.000 0.951 380 R CB -0.908 29.454 30.300 0.104 0.000 0.851 380 R HN 0.201 nan 8.270 nan 0.000 0.434 381 L N 0.095 121.306 121.223 -0.020 0.000 2.042 381 L HA -0.155 4.187 4.340 0.004 0.000 0.210 381 L C 2.467 179.406 176.870 0.114 0.000 1.076 381 L CA 1.826 56.692 54.840 0.044 0.000 0.749 381 L CB -0.556 41.479 42.059 -0.040 0.000 0.893 381 L HN 0.258 nan 8.230 nan 0.000 0.432 382 E N 0.519 120.725 120.200 0.009 0.000 2.072 382 E HA -0.261 4.091 4.350 0.004 0.000 0.191 382 E C 2.042 178.639 176.600 -0.006 0.000 0.985 382 E CA 1.421 57.809 56.400 -0.021 0.000 0.801 382 E CB -0.035 29.633 29.700 -0.054 0.000 0.750 382 E HN 0.386 nan 8.360 nan 0.000 0.452 383 E N -0.525 119.681 120.200 0.011 0.000 2.058 383 E HA -0.180 4.172 4.350 0.004 0.000 0.194 383 E C 1.970 178.593 176.600 0.040 0.000 0.997 383 E CA 1.634 58.049 56.400 0.025 0.000 0.801 383 E CB 0.058 29.782 29.700 0.041 0.000 0.746 383 E HN 0.209 nan 8.360 nan 0.000 0.450 384 V N 1.595 121.539 119.914 0.050 0.000 2.307 384 V HA -0.267 3.856 4.120 0.004 0.000 0.245 384 V C 2.370 178.511 176.094 0.079 0.000 1.045 384 V CA 2.040 64.344 62.300 0.007 0.000 1.024 384 V CB -0.921 30.799 31.823 -0.172 0.000 0.651 384 V HN 0.441 nan 8.190 nan 0.000 0.449 385 N N 0.195 118.996 118.700 0.169 0.000 2.060 385 N HA -0.281 4.461 4.740 0.004 0.000 0.195 385 N C 1.942 177.370 175.510 -0.137 0.000 1.028 385 N CA 1.769 54.719 53.050 -0.166 0.000 0.861 385 N CB -0.043 38.139 38.487 -0.508 0.000 1.029 385 N HN 0.494 nan 8.380 nan 0.000 0.428 386 K N 0.587 120.942 120.400 -0.075 0.000 2.025 386 K HA -0.156 4.166 4.320 0.004 0.000 0.207 386 K C 2.047 178.642 176.600 -0.008 0.000 1.049 386 K CA 1.183 57.440 56.287 -0.051 0.000 0.933 386 K CB -0.169 32.310 32.500 -0.034 0.000 0.714 386 K HN 0.295 nan 8.250 nan 0.000 0.438 387 E N 1.014 121.231 120.200 0.029 0.000 2.085 387 E HA -0.200 4.152 4.350 0.004 0.000 0.194 387 E C 1.952 178.598 176.600 0.077 0.000 0.994 387 E CA 1.061 57.500 56.400 0.065 0.000 0.801 387 E CB 0.017 29.785 29.700 0.113 0.000 0.743 387 E HN 0.229 nan 8.360 nan 0.000 0.453 388 I N 1.305 121.926 120.570 0.085 0.000 2.090 388 I HA -0.307 3.865 4.170 0.004 0.000 0.236 388 I C 2.617 178.762 176.117 0.047 0.000 1.064 388 I CA 1.809 63.169 61.300 0.101 0.000 1.324 388 I CB -0.655 37.426 38.000 0.134 0.000 1.044 388 I HN 0.252 nan 8.210 nan 0.000 0.399 389 E N 0.520 120.720 120.200 0.001 0.000 2.219 389 E HA -0.263 4.089 4.350 0.004 0.000 0.198 389 E C 2.104 178.701 176.600 -0.004 0.000 0.998 389 E CA 1.767 58.156 56.400 -0.018 0.000 0.818 389 E CB -0.341 29.324 29.700 -0.059 0.000 0.741 389 E HN 0.382 nan 8.360 nan 0.000 0.477 390 S N 0.238 115.940 115.700 0.004 0.000 2.395 390 S HA -0.074 4.398 4.470 0.004 0.000 0.225 390 S C 2.018 176.629 174.600 0.018 0.000 1.027 390 S CA 1.507 59.712 58.200 0.008 0.000 0.965 390 S CB -0.168 63.038 63.200 0.010 0.000 0.812 390 S HN 0.567 nan 8.310 nan 0.000 0.482 391 T N -3.338 111.235 114.554 0.032 0.000 3.043 391 T HA 0.389 4.741 4.350 0.004 0.000 0.272 391 T C 0.575 175.297 174.700 0.037 0.000 0.990 391 T CA 0.709 62.829 62.100 0.033 0.000 0.897 391 T CB 0.077 68.969 68.868 0.040 0.000 1.111 391 T HN 0.222 nan 8.240 nan 0.000 0.529 392 S N -0.245 115.483 115.700 0.047 0.000 3.228 392 S HA -0.143 4.329 4.470 0.004 0.000 0.282 392 S C 0.250 174.894 174.600 0.073 0.000 1.286 392 S CA 1.390 59.621 58.200 0.051 0.000 1.066 392 S CB -2.004 61.214 63.200 0.030 0.000 1.277 392 S HN 1.061 nan 8.310 nan 0.000 0.661 393 T N -1.019 113.597 114.554 0.104 0.000 2.649 393 T HA 0.649 5.002 4.350 0.004 0.000 0.305 393 T C -2.164 172.690 174.700 0.256 0.000 1.409 393 T CA 0.030 62.211 62.100 0.134 0.000 1.021 393 T CB 1.346 70.225 68.868 0.018 0.000 1.726 393 T HN 0.911 nan 8.240 nan 0.000 0.475 394 Y N -0.464 119.839 120.300 0.007 0.000 2.662 394 Y HA 0.737 5.289 4.550 0.004 0.000 0.334 394 Y C -1.765 174.145 175.900 0.016 0.000 1.185 394 Y CA -1.209 56.907 58.100 0.025 0.000 1.074 394 Y CB 0.896 39.389 38.460 0.056 0.000 1.330 394 Y HN 0.421 nan 8.280 nan 0.000 0.458 395 Q N 2.968 122.815 119.800 0.078 0.000 2.293 395 Q HA 0.494 4.836 4.340 0.004 0.000 0.261 395 Q C -0.816 175.231 176.000 0.078 0.000 0.960 395 Q CA -0.795 54.998 55.803 -0.015 0.000 0.882 395 Q CB 2.772 31.532 28.738 0.036 0.000 1.275 395 Q HN 0.829 nan 8.270 nan 0.000 0.445 396 L N 2.050 123.275 121.223 0.003 0.000 2.417 396 L HA 0.232 4.574 4.340 0.004 0.000 0.268 396 L C 0.809 177.710 176.870 0.052 0.000 1.158 396 L CA -0.412 54.473 54.840 0.074 0.000 0.819 396 L CB 0.372 42.444 42.059 0.021 0.000 1.112 396 L HN 0.213 nan 8.230 nan 0.000 0.458 397 K N 1.300 121.726 120.400 0.043 0.000 2.168 397 K HA 0.068 4.391 4.320 0.004 0.000 0.258 397 K C 0.428 177.012 176.600 -0.025 0.000 1.010 397 K CA -0.399 55.894 56.287 0.011 0.000 0.929 397 K CB 0.734 33.234 32.500 -0.000 0.000 0.998 397 K HN 0.441 nan 8.250 nan 0.000 0.479 398 D N 0.641 121.029 120.400 -0.021 0.000 2.133 398 D HA -0.168 4.474 4.640 0.004 0.000 0.195 398 D C 1.663 177.942 176.300 -0.036 0.000 0.997 398 D CA 2.176 56.156 54.000 -0.033 0.000 0.840 398 D CB -0.264 40.524 40.800 -0.021 0.000 0.947 398 D HN 0.738 nan 8.370 nan 0.000 0.452 399 T N -1.094 113.440 114.554 -0.032 0.000 2.788 399 T HA -0.149 4.204 4.350 0.004 0.000 0.268 399 T C 1.777 176.426 174.700 -0.085 0.000 1.044 399 T CA 1.210 63.303 62.100 -0.013 0.000 1.139 399 T CB -0.403 68.481 68.868 0.026 0.000 0.867 399 T HN 0.244 nan 8.240 nan 0.000 0.454 400 E N 0.849 120.898 120.200 -0.251 0.000 2.072 400 E HA 0.030 4.383 4.350 0.004 0.000 0.191 400 E C 2.108 178.758 176.600 0.082 0.000 0.985 400 E CA 0.799 57.045 56.400 -0.256 0.000 0.801 400 E CB -0.288 29.315 29.700 -0.161 0.000 0.750 400 E HN 0.299 nan 8.360 nan 0.000 0.452 401 L N 1.184 122.398 121.223 -0.015 0.000 2.017 401 L HA -0.165 4.178 4.340 0.004 0.000 0.208 401 L C 2.089 178.935 176.870 -0.039 0.000 1.073 401 L CA 1.557 56.345 54.840 -0.087 0.000 0.745 401 L CB -0.234 41.728 42.059 -0.162 0.000 0.894 401 L HN 0.109 nan 8.230 nan 0.000 0.432 402 I N -1.668 118.904 120.570 0.005 0.000 2.163 402 I HA -0.362 3.811 4.170 0.004 0.000 0.243 402 I C 2.403 178.612 176.117 0.154 0.000 1.085 402 I CA 1.854 63.177 61.300 0.038 0.000 1.347 402 I CB -0.508 37.514 38.000 0.037 0.000 1.044 402 I HN 0.375 nan 8.210 nan 0.000 0.408 403 Y N 1.651 122.029 120.300 0.129 0.000 2.145 403 Y HA -0.205 4.347 4.550 0.004 0.000 0.286 403 Y C 2.430 178.518 175.900 0.312 0.000 1.145 403 Y CA 1.747 60.007 58.100 0.266 0.000 1.148 403 Y CB -0.856 37.762 38.460 0.263 0.000 0.981 403 Y HN 0.088 nan 8.280 nan 0.000 0.507 404 G N -0.020 108.990 108.800 0.349 0.000 2.446 404 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 404 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 404 G C 1.811 176.691 174.900 -0.032 0.000 1.168 404 G CA 1.225 46.418 45.100 0.156 0.000 0.771 404 G HN 0.642 nan 8.290 nan 0.000 0.551 405 A N 0.717 123.508 122.820 -0.047 0.000 1.877 405 A HA -0.015 4.307 4.320 0.004 0.000 0.216 405 A C 2.313 179.941 177.584 0.074 0.000 1.186 405 A CA 2.050 54.054 52.037 -0.054 0.000 0.620 405 A CB -0.395 18.579 19.000 -0.044 0.000 0.822 405 A HN 0.384 nan 8.150 nan 0.000 0.443 406 K N -1.378 119.106 120.400 0.140 0.000 2.057 406 K HA -0.182 4.140 4.320 0.004 0.000 0.207 406 K C 1.950 178.594 176.600 0.074 0.000 1.049 406 K CA 1.821 58.262 56.287 0.257 0.000 0.931 406 K CB -0.310 32.383 32.500 0.322 0.000 0.714 406 K HN 0.647 nan 8.250 nan 0.000 0.440 407 H N -0.308 118.661 119.070 -0.168 0.000 2.462 407 H HA 0.038 4.596 4.556 0.004 0.000 0.292 407 H C 1.821 177.005 175.328 -0.240 0.000 1.049 407 H CA 1.131 56.970 56.048 -0.348 0.000 1.334 407 H CB -0.053 29.426 29.762 -0.472 0.000 1.404 407 H HN 0.257 nan 8.280 nan 0.000 0.544 408 A N 0.299 123.040 122.820 -0.133 0.000 1.933 408 A HA -0.190 4.132 4.320 0.004 0.000 0.218 408 A C 2.025 179.626 177.584 0.027 0.000 1.175 408 A CA 1.360 53.224 52.037 -0.289 0.000 0.628 408 A CB -0.865 17.606 19.000 -0.881 0.000 0.814 408 A HN 0.588 nan 8.150 nan 0.000 0.444 409 W N 0.945 122.242 121.300 -0.006 0.000 2.379 409 W HA -0.093 4.569 4.660 0.004 0.000 0.307 409 W C 2.317 178.766 176.519 -0.116 0.000 1.200 409 W CA 1.405 58.771 57.345 0.035 0.000 1.297 409 W CB -0.711 28.761 29.460 0.019 0.000 1.140 409 W HN 0.362 nan 8.180 nan 0.000 0.507 410 R N 0.332 120.691 120.500 -0.235 0.000 2.117 410 R HA -0.194 4.149 4.340 0.004 0.000 0.243 410 R C 1.519 177.596 176.300 -0.372 0.000 1.143 410 R CA 1.878 57.573 56.100 -0.675 0.000 0.968 410 R CB -0.511 28.924 30.300 -1.441 0.000 0.863 410 R HN 0.085 nan 8.270 nan 0.000 0.444 411 N N 0.133 118.698 118.700 -0.226 0.000 2.398 411 N HA 0.026 4.769 4.740 0.004 0.000 0.188 411 N C -0.440 175.022 175.510 -0.080 0.000 1.122 411 N CA 0.590 53.552 53.050 -0.147 0.000 0.866 411 N CB 0.600 39.018 38.487 -0.115 0.000 0.970 411 N HN 0.155 nan 8.380 nan 0.000 0.462 412 A N 1.166 123.984 122.820 -0.002 0.000 2.655 412 A HA 0.157 4.480 4.320 0.004 0.000 0.297 412 A C 1.479 179.045 177.584 -0.030 0.000 1.461 412 A CA -0.167 51.877 52.037 0.012 0.000 1.146 412 A CB -0.282 18.781 19.000 0.105 0.000 1.108 412 A HN 0.280 nan 8.150 nan 0.000 0.550 413 S N 2.746 118.393 115.700 -0.089 0.000 2.419 413 S HA -0.214 4.258 4.470 0.004 0.000 0.235 413 S C 1.542 176.090 174.600 -0.086 0.000 1.019 413 S CA 1.394 59.542 58.200 -0.087 0.000 0.982 413 S CB -0.264 62.856 63.200 -0.135 0.000 0.789 413 S HN 0.766 nan 8.310 nan 0.000 0.490 414 R N -0.372 120.039 120.500 -0.148 0.000 2.297 414 R HA 0.239 4.581 4.340 0.004 0.000 0.197 414 R C 0.366 176.646 176.300 -0.034 0.000 0.943 414 R CA 0.161 56.180 56.100 -0.134 0.000 1.038 414 R CB -0.272 29.756 30.300 -0.453 0.000 0.957 414 R HN 0.444 nan 8.270 nan 0.000 0.484 415 C N 0.694 119.970 119.300 -0.041 0.000 2.303 415 C HA 0.204 4.666 4.460 0.004 0.000 0.341 415 C C 1.890 176.823 174.990 -0.095 0.000 1.244 415 C CA -0.652 58.367 59.018 0.002 0.000 1.765 415 C CB 0.484 28.293 27.740 0.115 0.000 2.379 415 C HN 0.266 nan 8.230 nan 0.000 0.530 416 V N 6.024 125.838 119.914 -0.166 0.000 3.461 416 V HA 0.202 4.324 4.120 0.004 0.000 0.267 416 V C 1.742 177.858 176.094 0.037 0.000 1.186 416 V CA 2.048 64.155 62.300 -0.321 0.000 1.154 416 V CB -0.140 31.530 31.823 -0.255 0.000 0.802 416 V HN 1.073 nan 8.190 nan 0.000 0.474 417 G N -0.712 108.141 108.800 0.087 0.000 3.523 417 G HA2 0.080 4.042 3.960 0.004 0.000 0.270 417 G HA3 0.080 4.042 3.960 0.004 0.000 0.270 417 G C 1.177 176.114 174.900 0.062 0.000 1.134 417 G CA -0.368 44.796 45.100 0.107 0.000 0.825 417 G HN 0.418 nan 8.290 nan 0.000 0.534 418 R N -0.130 120.358 120.500 -0.020 0.000 2.328 418 R HA 0.128 4.470 4.340 0.004 0.000 0.207 418 R C 2.002 177.808 176.300 -0.824 0.000 1.056 418 R CA 0.125 55.959 56.100 -0.444 0.000 1.016 418 R CB -0.140 29.995 30.300 -0.275 0.000 0.872 418 R HN 0.458 nan 8.270 nan 0.000 0.471 419 I N 1.016 121.195 120.570 -0.651 0.000 2.567 419 I HA -0.257 3.916 4.170 0.004 0.000 0.257 419 I C 1.163 177.091 176.117 -0.316 0.000 1.184 419 I CA 1.332 62.348 61.300 -0.473 0.000 1.451 419 I CB 0.169 38.120 38.000 -0.082 0.000 1.089 419 I HN 0.204 nan 8.210 nan 0.000 0.441 420 Q N 0.563 120.141 119.800 -0.370 0.000 2.403 420 Q HA -0.099 4.244 4.340 0.004 0.000 0.203 420 Q C 1.606 177.112 176.000 -0.823 0.000 0.932 420 Q CA 0.371 55.952 55.803 -0.370 0.000 0.945 420 Q CB -0.252 28.433 28.738 -0.089 0.000 1.045 420 Q HN 0.792 nan 8.270 nan 0.000 0.511 421 W N 1.396 121.934 121.300 -1.270 0.000 2.325 421 W HA -0.226 4.436 4.660 0.004 0.000 0.299 421 W C 1.343 177.496 176.519 -0.611 0.000 1.215 421 W CA 1.577 58.021 57.345 -1.502 0.000 1.244 421 W CB -1.204 27.552 29.460 -1.172 0.000 1.140 421 W HN 0.176 nan 8.180 nan 0.000 0.523 422 S N 0.852 115.661 115.700 -1.484 0.000 2.515 422 S HA -0.045 4.428 4.470 0.004 0.000 0.231 422 S C 1.397 175.703 174.600 -0.490 0.000 0.987 422 S CA 0.858 58.319 58.200 -1.231 0.000 0.936 422 S CB -0.457 61.884 63.200 -1.432 0.000 0.766 422 S HN 0.364 nan 8.310 nan 0.000 0.528 423 K N 0.705 120.920 120.400 -0.309 0.000 2.437 423 K HA 0.319 4.642 4.320 0.004 0.000 0.198 423 K C -0.200 176.438 176.600 0.063 0.000 1.024 423 K CA -0.384 55.852 56.287 -0.086 0.000 1.148 423 K CB -0.005 32.482 32.500 -0.022 0.000 0.860 423 K HN 0.274 nan 8.250 nan 0.000 0.515 424 L N 2.175 123.483 121.223 0.142 0.000 2.559 424 L HA -0.034 4.308 4.340 0.004 0.000 0.274 424 L C -0.089 176.787 176.870 0.009 0.000 1.205 424 L CA 0.489 55.453 54.840 0.207 0.000 0.907 424 L CB 0.317 42.572 42.059 0.327 0.000 1.153 424 L HN 0.064 nan 8.230 nan 0.000 0.490 425 Q N 4.024 123.781 119.800 -0.070 0.000 2.322 425 Q HA 0.424 4.766 4.340 0.004 0.000 0.256 425 Q C -1.384 174.301 176.000 -0.524 0.000 0.960 425 Q CA -0.248 55.365 55.803 -0.317 0.000 0.934 425 Q CB 1.049 29.572 28.738 -0.359 0.000 1.200 425 Q HN 0.522 nan 8.270 nan 0.000 0.435 426 V N 5.922 125.532 119.914 -0.507 0.000 2.370 426 V HA 0.420 4.543 4.120 0.004 0.000 0.279 426 V C -0.628 175.103 176.094 -0.605 0.000 1.029 426 V CA -0.515 61.520 62.300 -0.440 0.000 0.870 426 V CB 0.431 32.119 31.823 -0.224 0.000 0.984 426 V HN 0.643 nan 8.190 nan 0.000 0.451 427 F N 2.648 122.478 119.950 -0.200 0.000 2.411 427 F HA 0.381 4.910 4.527 0.004 0.000 0.352 427 F C 0.418 176.068 175.800 -0.250 0.000 1.123 427 F CA -1.121 56.759 58.000 -0.200 0.000 1.044 427 F CB 1.194 40.085 39.000 -0.181 0.000 1.135 427 F HN 0.435 nan 8.300 nan 0.000 0.461 428 D N 3.292 123.666 120.400 -0.042 0.000 2.393 428 D HA 0.372 5.014 4.640 0.004 0.000 0.232 428 D C 0.042 176.182 176.300 -0.267 0.000 1.192 428 D CA 0.055 53.957 54.000 -0.164 0.000 0.882 428 D CB 1.092 41.832 40.800 -0.099 0.000 1.038 428 D HN 0.602 nan 8.370 nan 0.000 0.499 429 A N 4.625 127.105 122.820 -0.566 0.000 2.713 429 A HA 0.176 4.498 4.320 0.004 0.000 0.296 429 A C 1.573 178.851 177.584 -0.511 0.000 1.255 429 A CA -0.420 51.031 52.037 -0.977 0.000 0.955 429 A CB -0.031 17.836 19.000 -1.889 0.000 1.149 429 A HN 0.540 nan 8.150 nan 0.000 0.538 430 R N 0.467 120.800 120.500 -0.278 0.000 2.280 430 R HA -0.083 4.260 4.340 0.004 0.000 0.207 430 R C 0.668 176.913 176.300 -0.092 0.000 1.043 430 R CA 1.234 57.239 56.100 -0.157 0.000 1.006 430 R CB 0.066 30.322 30.300 -0.073 0.000 0.885 430 R HN 0.677 nan 8.270 nan 0.000 0.467 431 D N -0.867 119.510 120.400 -0.039 0.000 2.339 431 D HA -0.054 4.588 4.640 0.004 0.000 0.217 431 D C 0.263 176.632 176.300 0.115 0.000 1.050 431 D CA -0.262 53.769 54.000 0.051 0.000 0.856 431 D CB -0.494 40.361 40.800 0.092 0.000 0.922 431 D HN -0.019 nan 8.370 nan 0.000 0.518 432 C N 1.494 120.852 119.300 0.097 0.000 2.653 432 C HA 0.414 4.877 4.460 0.004 0.000 0.421 432 C C 1.872 177.033 174.990 0.285 0.000 1.334 432 C CA 0.801 59.964 59.018 0.241 0.000 1.885 432 C CB -0.164 27.756 27.740 0.299 0.000 2.645 432 C HN 0.572 nan 8.230 nan 0.000 0.601 433 T N 0.546 115.311 114.554 0.352 0.000 2.969 433 T HA 0.253 4.605 4.350 0.004 0.000 0.258 433 T C 0.377 175.265 174.700 0.314 0.000 0.962 433 T CA 0.612 62.942 62.100 0.385 0.000 0.903 433 T CB -0.092 68.918 68.868 0.238 0.000 1.177 433 T HN 0.859 nan 8.240 nan 0.000 0.511 434 T N -1.733 112.990 114.554 0.282 0.000 2.887 434 T HA 0.811 5.164 4.350 0.004 0.000 0.292 434 T C 1.425 176.241 174.700 0.192 0.000 1.087 434 T CA -0.229 61.991 62.100 0.201 0.000 1.009 434 T CB 1.505 70.497 68.868 0.207 0.000 1.203 434 T HN 0.081 nan 8.240 nan 0.000 0.518 435 A N 0.070 122.985 122.820 0.158 0.000 1.933 435 A HA -0.034 4.289 4.320 0.004 0.000 0.218 435 A C 1.986 179.553 177.584 -0.027 0.000 1.175 435 A CA 1.765 53.863 52.037 0.102 0.000 0.628 435 A CB -1.447 17.686 19.000 0.221 0.000 0.814 435 A HN 1.002 nan 8.150 nan 0.000 0.444 436 H N -0.697 118.434 119.070 0.102 0.000 2.387 436 H HA -0.007 4.552 4.556 0.004 0.000 0.299 436 H C 2.358 177.691 175.328 0.010 0.000 1.090 436 H CA 1.521 57.566 56.048 -0.005 0.000 1.332 436 H CB -0.274 29.592 29.762 0.174 0.000 1.386 436 H HN 0.483 nan 8.280 nan 0.000 0.516 437 G N -0.005 108.928 108.800 0.221 0.000 2.418 437 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 437 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 437 G C 1.624 176.698 174.900 0.290 0.000 1.158 437 G CA 0.942 46.186 45.100 0.240 0.000 0.771 437 G HN 0.281 nan 8.290 nan 0.000 0.545 438 M N -0.430 119.283 119.600 0.189 0.000 2.080 438 M HA 0.013 4.496 4.480 0.004 0.000 0.260 438 M C 2.328 178.686 176.300 0.098 0.000 1.068 438 M CA 1.431 56.795 55.300 0.106 0.000 1.109 438 M CB -0.486 31.944 32.600 -0.283 0.000 1.342 438 M HN 0.294 nan 8.290 nan 0.000 0.405 439 F N 1.344 121.093 119.950 -0.335 0.000 2.120 439 F HA -0.321 4.208 4.527 0.004 0.000 0.300 439 F C 2.103 177.798 175.800 -0.176 0.000 1.095 439 F CA 2.095 59.827 58.000 -0.446 0.000 1.249 439 F CB -0.284 38.055 39.000 -1.103 0.000 0.995 439 F HN 0.178 nan 8.300 nan 0.000 0.480 440 N N -0.498 118.077 118.700 -0.207 0.000 2.084 440 N HA -0.254 4.488 4.740 0.004 0.000 0.190 440 N C 1.811 177.174 175.510 -0.244 0.000 1.030 440 N CA 2.071 54.951 53.050 -0.284 0.000 0.849 440 N CB -0.742 37.654 38.487 -0.153 0.000 1.012 440 N HN 0.473 nan 8.380 nan 0.000 0.423 441 Y N 0.394 120.653 120.300 -0.068 0.000 2.165 441 Y HA -0.073 4.479 4.550 0.004 0.000 0.286 441 Y C 2.155 178.001 175.900 -0.091 0.000 1.155 441 Y CA 1.168 59.234 58.100 -0.057 0.000 1.164 441 Y CB -0.112 38.400 38.460 0.086 0.000 0.978 441 Y HN 0.129 nan 8.280 nan 0.000 0.513 442 I N -1.604 119.036 120.570 0.116 0.000 2.315 442 I HA -0.344 3.828 4.170 0.004 0.000 0.248 442 I C 2.269 178.306 176.117 -0.134 0.000 1.117 442 I CA 0.810 62.114 61.300 0.006 0.000 1.404 442 I CB -0.466 37.538 38.000 0.008 0.000 1.071 442 I HN 0.314 nan 8.210 nan 0.000 0.419 443 C N 0.887 119.995 119.300 -0.320 0.000 2.429 443 C HA -0.136 4.326 4.460 0.004 0.000 0.277 443 C C 2.587 177.467 174.990 -0.183 0.000 1.262 443 C CA 0.888 59.708 59.018 -0.330 0.000 1.733 443 C CB -1.376 26.036 27.740 -0.546 0.000 2.010 443 C HN 0.557 nan 8.230 nan 0.000 0.483 444 N N -0.234 118.347 118.700 -0.198 0.000 2.244 444 N HA -0.117 4.625 4.740 0.004 0.000 0.183 444 N C 1.428 176.832 175.510 -0.177 0.000 1.016 444 N CA 1.216 54.144 53.050 -0.204 0.000 0.866 444 N CB -0.775 37.525 38.487 -0.312 0.000 0.980 444 N HN 0.769 nan 8.380 nan 0.000 0.430 445 H N 0.297 119.210 119.070 -0.263 0.000 2.326 445 H HA 0.027 4.585 4.556 0.004 0.000 0.301 445 H C 1.780 177.122 175.328 0.023 0.000 1.081 445 H CA 1.253 57.209 56.048 -0.153 0.000 1.334 445 H CB 0.184 29.908 29.762 -0.062 0.000 1.385 445 H HN -0.119 nan 8.280 nan 0.000 0.504 446 V N 1.009 121.055 119.914 0.220 0.000 2.343 446 V HA -0.230 3.892 4.120 0.004 0.000 0.247 446 V C 2.471 178.635 176.094 0.116 0.000 1.051 446 V CA 2.180 64.572 62.300 0.153 0.000 1.036 446 V CB -0.472 31.361 31.823 0.017 0.000 0.654 446 V HN 0.410 nan 8.190 nan 0.000 0.451 447 K N -1.000 119.439 120.400 0.064 0.000 2.062 447 K HA -0.201 4.122 4.320 0.004 0.000 0.205 447 K C 2.252 178.898 176.600 0.076 0.000 1.051 447 K CA 1.599 57.913 56.287 0.045 0.000 0.941 447 K CB -0.268 32.237 32.500 0.008 0.000 0.719 447 K HN 0.533 nan 8.250 nan 0.000 0.440 448 Y N 0.722 121.022 120.300 0.000 0.000 2.145 448 Y HA -0.188 4.365 4.550 0.004 0.000 0.286 448 Y C 1.951 177.904 175.900 0.090 0.000 1.145 448 Y CA 1.752 59.878 58.100 0.044 0.000 1.148 448 Y CB -0.319 38.177 38.460 0.059 0.000 0.981 448 Y HN 0.127 nan 8.280 nan 0.000 0.507 449 A N -0.753 122.207 122.820 0.233 0.000 1.930 449 A HA -0.140 4.183 4.320 0.004 0.000 0.217 449 A C 2.193 179.831 177.584 0.090 0.000 1.175 449 A CA 2.111 54.257 52.037 0.182 0.000 0.627 449 A CB -1.265 17.920 19.000 0.309 0.000 0.815 449 A HN 0.508 nan 8.150 nan 0.000 0.443 450 T N -0.103 114.504 114.554 0.088 0.000 2.777 450 T HA -0.112 4.240 4.350 0.004 0.000 0.266 450 T C 1.061 175.764 174.700 0.005 0.000 1.040 450 T CA 1.242 63.382 62.100 0.066 0.000 1.141 450 T CB -0.434 68.473 68.868 0.064 0.000 0.868 450 T HN 0.637 nan 8.240 nan 0.000 0.444 451 N N 1.341 120.011 118.700 -0.049 0.000 2.699 451 N HA -0.226 4.516 4.740 0.004 0.000 0.256 451 N C -0.288 175.192 175.510 -0.050 0.000 0.993 451 N CA 0.619 53.616 53.050 -0.089 0.000 0.759 451 N CB -1.510 36.882 38.487 -0.159 0.000 0.906 451 N HN 0.558 nan 8.380 nan 0.000 0.541 452 K N -1.909 118.474 120.400 -0.028 0.000 2.960 452 K HA -0.246 4.076 4.320 0.004 0.000 0.259 452 K C 1.058 177.641 176.600 -0.028 0.000 1.025 452 K CA 1.066 57.339 56.287 -0.024 0.000 0.756 452 K CB -1.691 30.792 32.500 -0.028 0.000 1.221 452 K HN 0.947 nan 8.250 nan 0.000 0.483 453 G N 0.397 109.187 108.800 -0.016 0.000 2.238 453 G HA2 -0.308 3.654 3.960 0.004 0.000 0.217 453 G HA3 -0.308 3.654 3.960 0.004 0.000 0.217 453 G C -0.125 174.762 174.900 -0.022 0.000 0.996 453 G CA 0.098 45.188 45.100 -0.017 0.000 0.632 453 G HN 0.475 nan 8.290 nan 0.000 0.503 454 N N 1.133 119.808 118.700 -0.041 0.000 3.234 454 N HA 0.434 5.177 4.740 0.004 0.000 0.272 454 N C 0.246 175.725 175.510 -0.051 0.000 1.254 454 N CA -0.698 52.310 53.050 -0.071 0.000 1.087 454 N CB -0.090 38.351 38.487 -0.077 0.000 1.356 454 N HN 0.137 nan 8.380 nan 0.000 0.511 455 L N 2.105 123.330 121.223 0.004 0.000 2.573 455 L HA -0.016 4.326 4.340 0.004 0.000 0.290 455 L C 0.698 177.685 176.870 0.195 0.000 1.247 455 L CA 1.159 56.077 54.840 0.130 0.000 0.876 455 L CB 0.127 42.366 42.059 0.300 0.000 1.123 455 L HN 0.360 nan 8.230 nan 0.000 0.505 456 R N 1.153 121.770 120.500 0.195 0.000 2.561 456 R HA 0.431 4.773 4.340 0.004 0.000 0.297 456 R C -0.439 176.034 176.300 0.288 0.000 0.969 456 R CA -0.642 55.596 56.100 0.230 0.000 0.879 456 R CB 1.775 32.069 30.300 -0.010 0.000 1.178 456 R HN 0.753 nan 8.270 nan 0.000 0.445 457 S N 1.648 117.525 115.700 0.296 0.000 2.562 457 S HA 0.599 5.071 4.470 0.004 0.000 0.281 457 S C -0.031 174.636 174.600 0.111 0.000 1.333 457 S CA -0.399 57.875 58.200 0.122 0.000 1.052 457 S CB 1.399 64.622 63.200 0.038 0.000 0.884 457 S HN 0.718 nan 8.310 nan 0.000 0.506 458 A N 2.641 125.477 122.820 0.027 0.000 2.610 458 A HA 0.808 5.130 4.320 0.004 0.000 0.291 458 A C -1.192 176.399 177.584 0.012 0.000 1.086 458 A CA -0.850 51.142 52.037 -0.075 0.000 0.677 458 A CB 1.180 20.085 19.000 -0.159 0.000 1.278 458 A HN 1.308 nan 8.150 nan 0.000 0.414 459 I N 0.245 120.822 120.570 0.010 0.000 2.752 459 I HA 0.637 4.809 4.170 0.004 0.000 0.295 459 I C -1.216 175.005 176.117 0.173 0.000 1.219 459 I CA -0.094 61.331 61.300 0.207 0.000 1.030 459 I CB 2.410 40.486 38.000 0.128 0.000 1.259 459 I HN 0.602 nan 8.210 nan 0.000 0.423 460 T N 7.880 122.567 114.554 0.222 0.000 2.786 460 T HA 0.573 4.925 4.350 0.004 0.000 0.283 460 T C -0.391 174.121 174.700 -0.314 0.000 0.992 460 T CA -0.231 61.850 62.100 -0.030 0.000 0.954 460 T CB 0.868 69.723 68.868 -0.021 0.000 0.934 460 T HN 0.300 nan 8.240 nan 0.000 0.440 461 I N 4.143 124.446 120.570 -0.445 0.000 2.354 461 I HA 0.404 4.577 4.170 0.004 0.000 0.286 461 I C -0.441 175.354 176.117 -0.537 0.000 1.007 461 I CA -0.695 60.347 61.300 -0.430 0.000 1.167 461 I CB 0.659 38.379 38.000 -0.467 0.000 1.320 461 I HN 0.455 nan 8.210 nan 0.000 0.458 462 F N 6.569 126.427 119.950 -0.154 0.000 2.375 462 F HA 0.412 4.941 4.527 0.004 0.000 0.313 462 F C -1.834 173.835 175.800 -0.219 0.000 1.176 462 F CA -2.292 55.540 58.000 -0.280 0.000 1.142 462 F CB -0.188 38.669 39.000 -0.238 0.000 1.275 462 F HN 0.232 nan 8.300 nan 0.000 0.544 463 P HA -0.037 nan 4.420 nan 0.000 0.263 463 P C -0.907 176.364 177.300 -0.049 0.000 1.175 463 P CA -0.038 62.917 63.100 -0.241 0.000 0.761 463 P CB 0.193 31.567 31.700 -0.544 0.000 0.794 464 Q N 3.225 122.961 119.800 -0.107 0.000 2.492 464 Q HA 0.119 4.461 4.340 0.004 0.000 0.238 464 Q C 0.178 176.072 176.000 -0.176 0.000 1.045 464 Q CA -0.529 55.013 55.803 -0.436 0.000 0.934 464 Q CB 0.695 28.874 28.738 -0.933 0.000 1.276 464 Q HN 0.338 nan 8.270 nan 0.000 0.521 465 R N 0.277 120.663 120.500 -0.190 0.000 2.590 465 R HA 0.042 4.384 4.340 0.004 0.000 0.274 465 R C 0.168 176.427 176.300 -0.068 0.000 1.061 465 R CA 0.928 56.994 56.100 -0.057 0.000 1.081 465 R CB 0.582 30.844 30.300 -0.064 0.000 0.984 465 R HN 0.968 nan 8.270 nan 0.000 0.448 466 T N -0.708 113.849 114.554 0.004 0.000 3.330 466 T HA 0.019 4.371 4.350 0.004 0.000 0.185 466 T C 0.878 175.585 174.700 0.011 0.000 0.874 466 T CA 0.218 62.311 62.100 -0.011 0.000 1.268 466 T CB -0.361 68.498 68.868 -0.015 0.000 1.866 466 T HN 0.704 nan 8.240 nan 0.000 0.395 467 D N 0.850 121.282 120.400 0.053 0.000 2.339 467 D HA 0.306 4.948 4.640 0.004 0.000 0.217 467 D C 1.609 177.955 176.300 0.076 0.000 1.050 467 D CA 0.676 54.716 54.000 0.066 0.000 0.856 467 D CB -0.409 40.444 40.800 0.087 0.000 0.922 467 D HN 0.991 nan 8.370 nan 0.000 0.518 468 G N 0.706 109.555 108.800 0.081 0.000 2.176 468 G HA2 -0.354 3.609 3.960 0.004 0.000 0.253 468 G HA3 -0.354 3.609 3.960 0.004 0.000 0.253 468 G C 1.003 175.929 174.900 0.043 0.000 0.979 468 G CA 0.417 45.547 45.100 0.049 0.000 0.641 468 G HN 0.466 nan 8.290 nan 0.000 0.530 469 K N -0.581 119.870 120.400 0.086 0.000 2.358 469 K HA 0.282 4.604 4.320 0.004 0.000 0.200 469 K C 0.628 177.063 176.600 -0.276 0.000 1.030 469 K CA 0.305 56.555 56.287 -0.062 0.000 1.097 469 K CB 0.371 32.828 32.500 -0.071 0.000 0.862 469 K HN 0.497 nan 8.250 nan 0.000 0.534 470 H N 0.280 119.354 119.070 0.006 0.000 2.549 470 H HA 0.188 4.746 4.556 0.004 0.000 0.253 470 H C -1.028 174.298 175.328 -0.003 0.000 1.170 470 H CA -0.864 55.178 56.048 -0.010 0.000 0.943 470 H CB 0.113 29.887 29.762 0.019 0.000 1.849 470 H HN -0.007 nan 8.280 nan 0.000 0.603 471 D N 0.380 120.824 120.400 0.074 0.000 2.423 471 D HA 0.013 4.655 4.640 0.004 0.000 0.238 471 D C -0.089 176.238 176.300 0.045 0.000 1.142 471 D CA 0.517 54.584 54.000 0.112 0.000 0.884 471 D CB 0.527 41.368 40.800 0.068 0.000 1.199 471 D HN 0.106 nan 8.370 nan 0.000 0.438 472 F N 1.954 121.932 119.950 0.047 0.000 2.404 472 F HA 0.459 4.989 4.527 0.004 0.000 0.339 472 F C 0.864 176.679 175.800 0.025 0.000 1.105 472 F CA -0.356 57.652 58.000 0.014 0.000 1.087 472 F CB 0.972 39.979 39.000 0.012 0.000 1.143 472 F HN -0.126 nan 8.300 nan 0.000 0.491 473 R N 1.555 122.149 120.500 0.156 0.000 2.668 473 R HA 0.560 4.903 4.340 0.004 0.000 0.272 473 R C -1.820 174.599 176.300 0.198 0.000 1.019 473 R CA -0.972 55.223 56.100 0.159 0.000 0.894 473 R CB 2.056 32.429 30.300 0.121 0.000 1.228 473 R HN 0.361 nan 8.270 nan 0.000 0.460 474 V N 2.558 122.575 119.914 0.172 0.000 2.328 474 V HA 0.181 4.304 4.120 0.004 0.000 0.278 474 V C 0.288 176.545 176.094 0.273 0.000 1.021 474 V CA -0.514 61.893 62.300 0.179 0.000 0.838 474 V CB 1.289 33.157 31.823 0.075 0.000 0.999 474 V HN 0.732 nan 8.190 nan 0.000 0.447 475 W N 2.318 123.652 121.300 0.057 0.000 2.425 475 W HA -0.008 4.654 4.660 0.004 0.000 0.277 475 W C 1.066 177.611 176.519 0.043 0.000 1.231 475 W CA -0.182 57.279 57.345 0.193 0.000 1.248 475 W CB -0.674 29.034 29.460 0.413 0.000 1.117 475 W HN 0.525 nan 8.180 nan 0.000 0.568 476 N N -0.034 118.660 118.700 -0.010 0.000 2.453 476 N HA 0.011 4.753 4.740 0.004 0.000 0.253 476 N C 1.322 176.639 175.510 -0.322 0.000 1.252 476 N CA 0.901 53.594 53.050 -0.595 0.000 0.917 476 N CB 0.670 38.929 38.487 -0.380 0.000 1.117 476 N HN -0.102 nan 8.380 nan 0.000 0.442 477 S N 0.351 115.837 115.700 -0.356 0.000 2.446 477 S HA 0.020 4.493 4.470 0.004 0.000 0.225 477 S C 0.273 174.764 174.600 -0.182 0.000 1.016 477 S CA 0.486 58.580 58.200 -0.177 0.000 0.943 477 S CB 0.097 63.244 63.200 -0.089 0.000 0.786 477 S HN 0.641 nan 8.310 nan 0.000 0.508 478 Q N -0.521 119.147 119.800 -0.221 0.000 2.389 478 Q HA 0.507 4.849 4.340 0.004 0.000 0.277 478 Q C 0.158 175.998 176.000 -0.266 0.000 1.082 478 Q CA -0.506 55.160 55.803 -0.229 0.000 0.810 478 Q CB 2.077 30.720 28.738 -0.159 0.000 1.374 478 Q HN 0.097 nan 8.270 nan 0.000 0.422 479 L N 0.885 121.949 121.223 -0.266 0.000 2.127 479 L HA -0.037 4.306 4.340 0.004 0.000 0.211 479 L C 0.550 177.252 176.870 -0.280 0.000 1.089 479 L CA 1.367 56.065 54.840 -0.236 0.000 0.757 479 L CB -0.101 41.817 42.059 -0.235 0.000 0.899 479 L HN 0.491 nan 8.230 nan 0.000 0.434 480 I N -0.297 120.020 120.570 -0.421 0.000 2.466 480 I HA 0.402 4.574 4.170 0.004 0.000 0.289 480 I C -0.409 175.099 176.117 -1.015 0.000 1.026 480 I CA -0.472 60.430 61.300 -0.662 0.000 1.078 480 I CB 1.811 39.369 38.000 -0.736 0.000 1.249 480 I HN 0.090 nan 8.210 nan 0.000 0.429 481 R N 4.208 124.235 120.500 -0.787 0.000 2.664 481 R HA 0.426 4.769 4.340 0.004 0.000 0.266 481 R C -1.757 174.313 176.300 -0.383 0.000 1.046 481 R CA -0.989 54.765 56.100 -0.577 0.000 0.885 481 R CB 2.514 32.693 30.300 -0.202 0.000 1.254 481 R HN 0.414 nan 8.270 nan 0.000 0.465 482 Y N 0.464 120.805 120.300 0.068 0.000 2.301 482 Y HA 0.452 5.004 4.550 0.004 0.000 0.325 482 Y C 0.953 176.913 175.900 0.099 0.000 1.203 482 Y CA -0.586 57.598 58.100 0.140 0.000 1.255 482 Y CB 1.277 39.907 38.460 0.283 0.000 1.232 482 Y HN 0.629 nan 8.280 nan 0.000 0.501 483 A N 1.618 124.582 122.820 0.240 0.000 2.425 483 A HA 0.551 4.873 4.320 0.004 0.000 0.242 483 A C 0.443 177.911 177.584 -0.193 0.000 1.077 483 A CA 0.283 52.292 52.037 -0.045 0.000 0.781 483 A CB -0.226 18.716 19.000 -0.097 0.000 1.020 483 A HN 0.893 nan 8.150 nan 0.000 0.494 484 G N -0.122 108.448 108.800 -0.383 0.000 2.590 484 G HA2 0.582 4.545 3.960 0.004 0.000 0.310 484 G HA3 0.582 4.545 3.960 0.004 0.000 0.310 484 G C -1.389 173.278 174.900 -0.388 0.000 1.347 484 G CA -0.290 44.648 45.100 -0.269 0.000 0.963 484 G HN 0.538 nan 8.290 nan 0.000 0.494 485 Y N 0.914 121.223 120.300 0.016 0.000 2.361 485 Y HA 0.492 5.044 4.550 0.004 0.000 0.337 485 Y C 0.329 176.222 175.900 -0.011 0.000 0.965 485 Y CA -1.202 56.904 58.100 0.010 0.000 1.091 485 Y CB 2.528 40.994 38.460 0.010 0.000 1.182 485 Y HN 0.430 nan 8.280 nan 0.000 0.450 486 K N 3.380 123.858 120.400 0.129 0.000 2.312 486 K HA 0.209 4.532 4.320 0.004 0.000 0.287 486 K C -0.425 176.212 176.600 0.061 0.000 1.062 486 K CA -0.210 56.117 56.287 0.067 0.000 0.934 486 K CB 0.492 33.016 32.500 0.039 0.000 1.027 486 K HN 0.521 nan 8.250 nan 0.000 0.478 487 Q N 4.940 124.763 119.800 0.038 0.000 2.227 487 Q HA 0.194 4.537 4.340 0.004 0.000 0.245 487 Q C -1.663 174.341 176.000 0.008 0.000 0.926 487 Q CA -1.941 53.871 55.803 0.016 0.000 0.895 487 Q CB 0.840 29.581 28.738 0.005 0.000 1.230 487 Q HN 0.516 nan 8.270 nan 0.000 0.450 488 P HA -0.163 nan 4.420 nan 0.000 0.222 488 P C 0.389 177.687 177.300 -0.003 0.000 1.147 488 P CA 1.241 64.339 63.100 -0.003 0.000 0.790 488 P CB 0.224 31.918 31.700 -0.009 0.000 0.780 489 D N -1.097 119.301 120.400 -0.004 0.000 2.352 489 D HA 0.067 4.709 4.640 0.004 0.000 0.232 489 D C 1.491 177.790 176.300 -0.001 0.000 1.055 489 D CA 0.624 54.621 54.000 -0.004 0.000 0.891 489 D CB -0.862 39.934 40.800 -0.007 0.000 0.897 489 D HN 0.277 nan 8.370 nan 0.000 0.529 490 G N -0.082 108.720 108.800 0.002 0.000 2.217 490 G HA2 -0.295 3.667 3.960 0.004 0.000 0.246 490 G HA3 -0.295 3.667 3.960 0.004 0.000 0.246 490 G C 0.475 175.378 174.900 0.006 0.000 0.990 490 G CA 0.442 45.545 45.100 0.005 0.000 0.627 490 G HN 0.864 nan 8.290 nan 0.000 0.522 491 S N -0.284 115.418 115.700 0.004 0.000 2.632 491 S HA 0.710 5.183 4.470 0.004 0.000 0.267 491 S C -0.026 174.579 174.600 0.008 0.000 1.276 491 S CA 0.652 58.854 58.200 0.003 0.000 0.998 491 S CB 1.980 65.180 63.200 0.000 0.000 0.953 491 S HN 0.644 nan 8.310 nan 0.000 0.547 492 T N 1.925 116.480 114.554 0.001 0.000 2.824 492 T HA 0.512 4.864 4.350 0.004 0.000 0.282 492 T C -0.898 173.802 174.700 -0.001 0.000 0.993 492 T CA -0.528 61.575 62.100 0.005 0.000 0.967 492 T CB 1.130 69.986 68.868 -0.019 0.000 0.960 492 T HN 0.625 nan 8.240 nan 0.000 0.441 493 L N 3.558 124.814 121.223 0.056 0.000 2.295 493 L HA 0.759 5.101 4.340 0.004 0.000 0.285 493 L C 0.633 177.559 176.870 0.093 0.000 1.035 493 L CA 1.075 55.958 54.840 0.072 0.000 0.806 493 L CB 0.041 42.164 42.059 0.106 0.000 1.214 493 L HN 0.983 nan 8.230 nan 0.000 0.426 494 G N 3.830 112.602 108.800 -0.047 0.000 2.584 494 G HA2 -0.230 3.732 3.960 0.004 0.000 0.229 494 G HA3 -0.230 3.732 3.960 0.004 0.000 0.229 494 G C -0.738 173.889 174.900 -0.455 0.000 1.320 494 G CA -0.064 44.959 45.100 -0.128 0.000 0.891 494 G HN 0.892 nan 8.290 nan 0.000 0.573 495 D N 1.399 121.633 120.400 -0.277 0.000 2.336 495 D HA 0.449 5.092 4.640 0.004 0.000 0.249 495 D C -0.759 175.466 176.300 -0.125 0.000 1.213 495 D CA -1.704 52.122 54.000 -0.289 0.000 0.870 495 D CB 1.195 42.166 40.800 0.286 0.000 1.076 495 D HN 0.009 nan 8.370 nan 0.000 0.483 496 P HA -0.105 nan 4.420 nan 0.000 0.219 496 P C 0.959 178.267 177.300 0.013 0.000 1.146 496 P CA 1.005 64.072 63.100 -0.054 0.000 0.808 496 P CB 0.217 31.887 31.700 -0.050 0.000 0.779 497 A N -0.270 122.586 122.820 0.060 0.000 2.019 497 A HA -0.161 4.161 4.320 0.004 0.000 0.219 497 A C 1.718 179.362 177.584 0.101 0.000 1.164 497 A CA 1.523 53.620 52.037 0.100 0.000 0.644 497 A CB -0.971 18.122 19.000 0.154 0.000 0.805 497 A HN 0.171 nan 8.150 nan 0.000 0.449 498 N N -0.448 118.306 118.700 0.090 0.000 2.214 498 N HA 0.127 4.870 4.740 0.004 0.000 0.214 498 N C 1.148 176.679 175.510 0.036 0.000 1.132 498 N CA 0.258 53.367 53.050 0.097 0.000 0.856 498 N CB 0.554 39.115 38.487 0.123 0.000 1.020 498 N HN 0.214 nan 8.380 nan 0.000 0.509 499 V N 1.226 121.138 119.914 -0.003 0.000 2.287 499 V HA -0.283 3.839 4.120 0.004 0.000 0.248 499 V C 2.646 178.707 176.094 -0.055 0.000 1.053 499 V CA 1.891 64.165 62.300 -0.044 0.000 1.027 499 V CB -0.392 31.419 31.823 -0.020 0.000 0.646 499 V HN 0.375 nan 8.190 nan 0.000 0.447 500 Q N -0.830 118.944 119.800 -0.043 0.000 2.084 500 Q HA -0.246 4.097 4.340 0.004 0.000 0.202 500 Q C 2.162 178.015 176.000 -0.244 0.000 0.978 500 Q CA 2.191 57.917 55.803 -0.127 0.000 0.844 500 Q CB -0.273 28.397 28.738 -0.112 0.000 0.898 500 Q HN 0.604 nan 8.270 nan 0.000 0.426 501 F N 1.013 120.764 119.950 -0.332 0.000 2.134 501 F HA -0.155 4.375 4.527 0.004 0.000 0.299 501 F C 2.030 177.698 175.800 -0.219 0.000 1.097 501 F CA 1.946 59.724 58.000 -0.370 0.000 1.264 501 F CB -0.575 38.299 39.000 -0.210 0.000 1.001 501 F HN 0.031 nan 8.300 nan 0.000 0.479 502 T N 0.193 114.609 114.554 -0.229 0.000 2.720 502 T HA -0.211 4.141 4.350 0.004 0.000 0.268 502 T C 1.728 176.321 174.700 -0.179 0.000 1.037 502 T CA 1.856 63.810 62.100 -0.242 0.000 1.144 502 T CB -0.351 68.394 68.868 -0.204 0.000 0.864 502 T HN 0.397 nan 8.240 nan 0.000 0.444 503 E N 0.580 120.686 120.200 -0.156 0.000 2.077 503 E HA -0.069 4.283 4.350 0.004 0.000 0.193 503 E C 2.179 178.687 176.600 -0.152 0.000 0.989 503 E CA 0.948 57.286 56.400 -0.104 0.000 0.800 503 E CB -0.292 29.351 29.700 -0.095 0.000 0.746 503 E HN 0.484 nan 8.360 nan 0.000 0.452 504 I N 0.654 121.065 120.570 -0.265 0.000 2.286 504 I HA -0.315 3.857 4.170 0.004 0.000 0.248 504 I C 2.363 178.333 176.117 -0.245 0.000 1.115 504 I CA 0.612 61.770 61.300 -0.237 0.000 1.392 504 I CB -0.312 37.532 38.000 -0.261 0.000 1.065 504 I HN 0.274 nan 8.210 nan 0.000 0.418 505 C N 0.766 119.832 119.300 -0.389 0.000 2.446 505 C HA -0.118 4.345 4.460 0.004 0.000 0.277 505 C C 2.746 177.746 174.990 0.017 0.000 1.275 505 C CA 0.560 59.401 59.018 -0.295 0.000 1.727 505 C CB -0.724 26.718 27.740 -0.498 0.000 2.010 505 C HN 0.425 nan 8.230 nan 0.000 0.486 506 I N 0.463 121.091 120.570 0.096 0.000 2.226 506 I HA -0.264 3.908 4.170 0.004 0.000 0.245 506 I C 2.775 178.902 176.117 0.017 0.000 1.100 506 I CA 1.587 62.962 61.300 0.124 0.000 1.374 506 I CB -0.637 37.424 38.000 0.101 0.000 1.057 506 I HN 0.475 nan 8.210 nan 0.000 0.413 507 Q N 0.551 120.329 119.800 -0.037 0.000 2.124 507 Q HA -0.236 4.107 4.340 0.004 0.000 0.202 507 Q C 1.979 177.932 176.000 -0.079 0.000 0.977 507 Q CA 1.224 56.984 55.803 -0.071 0.000 0.850 507 Q CB 0.108 28.785 28.738 -0.103 0.000 0.901 507 Q HN 0.446 nan 8.270 nan 0.000 0.429 508 Q N -1.106 118.650 119.800 -0.074 0.000 2.515 508 Q HA 0.024 4.366 4.340 0.004 0.000 0.212 508 Q C 1.003 176.972 176.000 -0.052 0.000 0.970 508 Q CA 1.096 56.854 55.803 -0.075 0.000 0.941 508 Q CB 0.827 29.509 28.738 -0.094 0.000 0.998 508 Q HN 0.636 nan 8.270 nan 0.000 0.518 509 G N -0.476 108.314 108.800 -0.016 0.000 2.205 509 G HA2 -0.199 3.764 3.960 0.004 0.000 0.180 509 G HA3 -0.199 3.764 3.960 0.004 0.000 0.180 509 G C -0.486 174.450 174.900 0.059 0.000 1.004 509 G CA -0.275 44.822 45.100 -0.006 0.000 0.670 509 G HN 0.278 nan 8.290 nan 0.000 0.496 510 W N 3.413 124.648 121.300 -0.108 0.000 2.210 510 W HA 0.624 5.286 4.660 0.004 0.000 0.330 510 W C 0.009 176.499 176.519 -0.048 0.000 1.334 510 W CA -0.581 56.714 57.345 -0.084 0.000 1.227 510 W CB 0.741 30.146 29.460 -0.090 0.000 1.178 510 W HN -0.104 nan 8.180 nan 0.000 0.560 511 K N 6.366 126.415 120.400 -0.586 0.000 2.266 511 K HA 0.401 4.723 4.320 0.004 0.000 0.274 511 K C -0.194 175.730 176.600 -1.127 0.000 1.090 511 K CA -0.346 55.577 56.287 -0.607 0.000 0.925 511 K CB 0.468 32.760 32.500 -0.347 0.000 1.225 511 K HN 0.496 nan 8.250 nan 0.000 0.458 512 A N 5.189 127.398 122.820 -1.018 0.000 2.451 512 A HA 0.233 4.556 4.320 0.004 0.000 0.266 512 A C -1.015 176.247 177.584 -0.537 0.000 1.119 512 A CA -0.878 50.533 52.037 -1.042 0.000 0.786 512 A CB 0.091 18.879 19.000 -0.353 0.000 1.061 512 A HN 0.410 nan 8.150 nan 0.000 0.503 513 P HA -0.078 nan 4.420 nan 0.000 0.233 513 P C -0.090 177.089 177.300 -0.201 0.000 1.167 513 P CA 0.093 63.080 63.100 -0.188 0.000 0.770 513 P CB 0.005 31.683 31.700 -0.038 0.000 0.837 514 R N -0.565 119.742 120.500 -0.323 0.000 3.264 514 R HA -0.102 4.240 4.340 0.004 0.000 0.251 514 R C 0.714 176.845 176.300 -0.280 0.000 0.971 514 R CA 0.330 56.016 56.100 -0.690 0.000 0.658 514 R CB -2.387 27.505 30.300 -0.681 0.000 1.095 514 R HN 0.376 nan 8.270 nan 0.000 0.443 515 G N -0.571 108.235 108.800 0.009 0.000 2.887 515 G HA2 0.421 4.383 3.960 0.004 0.000 0.277 515 G HA3 0.421 4.383 3.960 0.004 0.000 0.277 515 G C 0.172 175.144 174.900 0.121 0.000 1.346 515 G CA -0.668 44.472 45.100 0.066 0.000 1.058 515 G HN 0.236 nan 8.290 nan 0.000 0.535 516 R N -1.527 118.986 120.500 0.022 0.000 2.297 516 R HA 0.234 4.576 4.340 0.004 0.000 0.197 516 R C -0.333 175.575 176.300 -0.653 0.000 0.943 516 R CA 0.445 56.415 56.100 -0.218 0.000 1.038 516 R CB -0.068 30.073 30.300 -0.265 0.000 0.957 516 R HN 0.327 nan 8.270 nan 0.000 0.484 517 F N 0.701 120.685 119.950 0.058 0.000 2.664 517 F HA 0.265 4.795 4.527 0.004 0.000 0.353 517 F C -1.146 174.745 175.800 0.153 0.000 1.498 517 F CA -1.150 56.695 58.000 -0.259 0.000 1.109 517 F CB 0.914 39.547 39.000 -0.613 0.000 1.728 517 F HN -0.198 nan 8.300 nan 0.000 0.580 518 D N 1.817 122.499 120.400 0.470 0.000 2.280 518 D HA 0.231 4.874 4.640 0.004 0.000 0.243 518 D C 0.162 176.797 176.300 0.557 0.000 1.129 518 D CA -0.041 54.270 54.000 0.517 0.000 0.848 518 D CB 2.500 43.643 40.800 0.572 0.000 1.107 518 D HN -0.028 nan 8.370 nan 0.000 0.471 519 V N 3.750 123.927 119.914 0.437 0.000 2.485 519 V HA -0.009 4.113 4.120 0.004 0.000 0.287 519 V C 1.059 177.200 176.094 0.079 0.000 1.022 519 V CA -0.247 62.159 62.300 0.176 0.000 1.067 519 V CB 0.074 31.953 31.823 0.094 0.000 0.967 519 V HN 0.344 nan 8.190 nan 0.000 0.479 520 L N 8.325 129.500 121.223 -0.081 0.000 2.473 520 L HA 0.298 4.640 4.340 0.004 0.000 0.268 520 L C -1.671 175.010 176.870 -0.315 0.000 1.215 520 L CA -1.178 53.479 54.840 -0.305 0.000 0.823 520 L CB 0.524 42.507 42.059 -0.126 0.000 1.099 520 L HN 0.489 nan 8.230 nan 0.000 0.483 521 P HA 0.244 nan 4.420 nan 0.000 0.281 521 P C -1.069 176.168 177.300 -0.106 0.000 1.264 521 P CA -0.622 62.278 63.100 -0.333 0.000 0.824 521 P CB 1.056 32.406 31.700 -0.584 0.000 1.092 522 L N 1.349 122.589 121.223 0.029 0.000 2.349 522 L HA 0.255 4.597 4.340 0.004 0.000 0.275 522 L C 0.479 177.430 176.870 0.134 0.000 1.115 522 L CA -0.644 54.272 54.840 0.128 0.000 0.820 522 L CB 0.337 42.520 42.059 0.208 0.000 1.135 522 L HN 0.254 nan 8.230 nan 0.000 0.445 523 L N 5.665 126.994 121.223 0.178 0.000 2.324 523 L HA 0.488 4.831 4.340 0.004 0.000 0.274 523 L C -0.813 176.063 176.870 0.008 0.000 1.012 523 L CA 0.015 54.883 54.840 0.047 0.000 0.859 523 L CB 0.884 43.010 42.059 0.111 0.000 1.224 523 L HN 0.370 nan 8.230 nan 0.000 0.429 524 L N 4.193 125.412 121.223 -0.006 0.000 2.329 524 L HA 0.594 4.936 4.340 0.004 0.000 0.279 524 L C -0.276 176.508 176.870 -0.145 0.000 1.014 524 L CA -0.518 54.308 54.840 -0.022 0.000 0.814 524 L CB 1.783 43.866 42.059 0.040 0.000 1.257 524 L HN 0.574 nan 8.230 nan 0.000 0.424 525 Q N 2.678 122.398 119.800 -0.133 0.000 2.341 525 Q HA 0.725 5.067 4.340 0.004 0.000 0.268 525 Q C -1.398 174.459 176.000 -0.239 0.000 1.013 525 Q CA -0.585 55.109 55.803 -0.183 0.000 0.798 525 Q CB 2.059 30.778 28.738 -0.033 0.000 1.253 525 Q HN 0.787 nan 8.270 nan 0.000 0.457 526 A N 4.044 126.645 122.820 -0.365 0.000 2.337 526 A HA 0.384 4.706 4.320 0.004 0.000 0.329 526 A C 0.121 177.141 177.584 -0.940 0.000 1.146 526 A CA -0.422 51.111 52.037 -0.841 0.000 0.800 526 A CB 0.785 19.570 19.000 -0.359 0.000 1.220 526 A HN 1.124 nan 8.150 nan 0.000 0.472 527 N N 0.764 118.455 118.700 -1.682 0.000 2.710 527 N HA -0.258 4.485 4.740 0.004 0.000 0.249 527 N C 1.005 176.360 175.510 -0.258 0.000 1.059 527 N CA 1.269 53.955 53.050 -0.606 0.000 0.720 527 N CB -0.625 37.728 38.487 -0.223 0.000 0.983 527 N HN 2.199 nan 8.380 nan 0.000 0.544 528 G N -1.246 107.391 108.800 -0.272 0.000 2.168 528 G HA2 -0.327 3.636 3.960 0.004 0.000 0.263 528 G HA3 -0.327 3.636 3.960 0.004 0.000 0.263 528 G C 0.162 175.018 174.900 -0.073 0.000 0.977 528 G CA 0.577 45.588 45.100 -0.147 0.000 0.659 528 G HN 0.598 nan 8.290 nan 0.000 0.533 529 N N 0.940 119.565 118.700 -0.125 0.000 2.408 529 N HA 0.316 5.059 4.740 0.004 0.000 0.260 529 N C -0.067 175.387 175.510 -0.094 0.000 1.242 529 N CA -0.385 52.624 53.050 -0.069 0.000 0.959 529 N CB 0.336 38.772 38.487 -0.085 0.000 1.201 529 N HN 0.137 nan 8.380 nan 0.000 0.511 530 D N 1.308 121.674 120.400 -0.056 0.000 2.443 530 D HA 0.102 4.744 4.640 0.004 0.000 0.239 530 D C -1.840 174.245 176.300 -0.358 0.000 1.136 530 D CA -0.469 53.411 54.000 -0.200 0.000 0.879 530 D CB 0.114 40.939 40.800 0.042 0.000 1.195 530 D HN 0.276 nan 8.370 nan 0.000 0.443 531 P HA 0.119 nan 4.420 nan 0.000 0.272 531 P C -0.685 176.375 177.300 -0.400 0.000 1.223 531 P CA -0.169 62.520 63.100 -0.685 0.000 0.784 531 P CB 1.098 31.906 31.700 -1.486 0.000 0.923 532 E N 0.859 120.881 120.200 -0.296 0.000 2.288 532 E HA 0.470 4.822 4.350 0.004 0.000 0.268 532 E C -0.533 175.812 176.600 -0.426 0.000 0.885 532 E CA -0.984 55.218 56.400 -0.331 0.000 0.767 532 E CB 1.706 31.210 29.700 -0.327 0.000 1.220 532 E HN 0.353 nan 8.360 nan 0.000 0.427 533 L N 2.224 123.103 121.223 -0.574 0.000 2.375 533 L HA 0.519 4.861 4.340 0.004 0.000 0.271 533 L C -0.882 175.424 176.870 -0.940 0.000 1.107 533 L CA -0.247 54.288 54.840 -0.509 0.000 0.806 533 L CB 0.330 42.200 42.059 -0.314 0.000 1.146 533 L HN 0.473 nan 8.230 nan 0.000 0.447 534 F N 0.343 120.122 119.950 -0.286 0.000 2.635 534 F HA 0.263 4.793 4.527 0.004 0.000 0.314 534 F C -0.301 175.350 175.800 -0.249 0.000 1.119 534 F CA -0.637 57.090 58.000 -0.455 0.000 1.000 534 F CB 1.634 40.105 39.000 -0.881 0.000 1.278 534 F HN 0.338 nan 8.300 nan 0.000 0.446 535 Q N 3.917 123.712 119.800 -0.009 0.000 2.274 535 Q HA 0.533 4.875 4.340 0.004 0.000 0.256 535 Q C -0.675 175.482 176.000 0.263 0.000 0.927 535 Q CA -0.517 55.353 55.803 0.112 0.000 0.939 535 Q CB 1.148 29.965 28.738 0.132 0.000 1.201 535 Q HN 0.728 nan 8.270 nan 0.000 0.426 536 I N 6.484 127.220 120.570 0.277 0.000 2.648 536 I HA 0.086 4.258 4.170 0.004 0.000 0.284 536 I C -1.942 174.301 176.117 0.210 0.000 1.153 536 I CA -1.861 59.617 61.300 0.297 0.000 1.426 536 I CB 0.628 38.706 38.000 0.128 0.000 1.381 536 I HN 0.478 nan 8.210 nan 0.000 0.571 537 P HA 0.028 nan 4.420 nan 0.000 0.263 537 P C -2.037 175.322 177.300 0.099 0.000 1.195 537 P CA -0.743 62.442 63.100 0.143 0.000 0.762 537 P CB 0.190 31.957 31.700 0.113 0.000 0.799 538 P HA -0.245 nan 4.420 nan 0.000 0.216 538 P C 1.433 178.773 177.300 0.066 0.000 1.154 538 P CA 1.451 64.603 63.100 0.087 0.000 0.865 538 P CB -0.206 31.549 31.700 0.092 0.000 0.789 539 E N -0.576 119.659 120.200 0.057 0.000 2.333 539 E HA -0.159 4.194 4.350 0.004 0.000 0.198 539 E C 1.481 178.101 176.600 0.033 0.000 1.007 539 E CA 1.132 57.557 56.400 0.042 0.000 0.845 539 E CB -1.025 28.697 29.700 0.036 0.000 0.766 539 E HN 0.224 nan 8.360 nan 0.000 0.507 540 L N 0.978 122.222 121.223 0.035 0.000 2.509 540 L HA 0.079 4.421 4.340 0.004 0.000 0.222 540 L C 0.548 177.434 176.870 0.026 0.000 1.123 540 L CA 0.380 55.233 54.840 0.022 0.000 0.856 540 L CB 0.404 42.467 42.059 0.008 0.000 0.985 540 L HN -0.110 nan 8.230 nan 0.000 0.456 541 V N 1.442 121.377 119.914 0.035 0.000 2.320 541 V HA 0.191 4.314 4.120 0.004 0.000 0.265 541 V C 0.030 176.154 176.094 0.051 0.000 1.048 541 V CA -0.853 61.468 62.300 0.035 0.000 0.865 541 V CB 1.104 32.945 31.823 0.031 0.000 1.043 541 V HN -0.034 nan 8.190 nan 0.000 0.474 542 L N 5.784 127.039 121.223 0.054 0.000 2.360 542 L HA 0.425 4.768 4.340 0.004 0.000 0.276 542 L C 0.185 177.090 176.870 0.058 0.000 1.121 542 L CA 0.754 55.618 54.840 0.041 0.000 0.845 542 L CB 0.351 42.428 42.059 0.031 0.000 1.143 542 L HN 0.675 nan 8.230 nan 0.000 0.452 543 E N 3.161 123.376 120.200 0.025 0.000 2.312 543 E HA 0.617 4.969 4.350 0.004 0.000 0.267 543 E C -1.504 175.052 176.600 -0.074 0.000 0.894 543 E CA -0.952 55.467 56.400 0.032 0.000 0.773 543 E CB 2.541 32.296 29.700 0.091 0.000 1.241 543 E HN 0.351 nan 8.360 nan 0.000 0.432 544 V N 3.040 122.888 119.914 -0.110 0.000 2.443 544 V HA 0.308 4.430 4.120 0.004 0.000 0.293 544 V C -2.469 173.591 176.094 -0.057 0.000 1.021 544 V CA -2.055 60.128 62.300 -0.196 0.000 0.848 544 V CB 1.439 32.919 31.823 -0.570 0.000 0.998 544 V HN 0.540 nan 8.190 nan 0.000 0.424 545 P HA 0.277 nan 4.420 nan 0.000 0.271 545 P C -0.714 176.617 177.300 0.052 0.000 1.216 545 P CA -0.147 62.951 63.100 -0.003 0.000 0.771 545 P CB 0.488 32.187 31.700 -0.002 0.000 0.864 546 I N 4.479 125.121 120.570 0.119 0.000 2.331 546 I HA 0.397 4.569 4.170 0.004 0.000 0.292 546 I C 0.931 177.203 176.117 0.258 0.000 0.998 546 I CA -0.403 61.018 61.300 0.201 0.000 1.267 546 I CB 0.579 38.771 38.000 0.320 0.000 1.386 546 I HN 0.459 nan 8.210 nan 0.000 0.476 547 R N 4.943 125.553 120.500 0.183 0.000 2.836 547 R HA 0.496 4.838 4.340 0.004 0.000 0.269 547 R C -1.243 175.088 176.300 0.053 0.000 1.010 547 R CA -0.711 55.517 56.100 0.214 0.000 0.930 547 R CB 2.114 32.529 30.300 0.193 0.000 1.218 547 R HN 0.594 nan 8.270 nan 0.000 0.473 548 H N 2.260 121.245 119.070 -0.143 0.000 2.457 548 H HA 0.282 4.841 4.556 0.004 0.000 0.335 548 H C -1.668 173.424 175.328 -0.395 0.000 1.115 548 H CA -1.987 53.840 56.048 -0.368 0.000 1.219 548 H CB 2.391 31.893 29.762 -0.434 0.000 1.471 548 H HN 0.351 nan 8.280 nan 0.000 0.491 549 P HA -0.088 nan 4.420 nan 0.000 0.222 549 P C 0.354 177.370 177.300 -0.473 0.000 1.147 549 P CA 1.271 63.752 63.100 -1.031 0.000 0.790 549 P CB 0.695 31.491 31.700 -1.505 0.000 0.780 550 K N -2.085 118.136 120.400 -0.298 0.000 2.424 550 K HA 0.160 4.483 4.320 0.004 0.000 0.198 550 K C 0.200 176.622 176.600 -0.296 0.000 1.190 550 K CA 0.055 56.149 56.287 -0.321 0.000 0.935 550 K CB 0.272 32.478 32.500 -0.490 0.000 1.087 550 K HN 0.012 nan 8.250 nan 0.000 0.524 551 F N 2.590 122.464 119.950 -0.127 0.000 2.377 551 F HA 0.110 4.639 4.527 0.004 0.000 0.360 551 F C 1.114 176.598 175.800 -0.525 0.000 1.147 551 F CA -1.601 56.031 58.000 -0.613 0.000 1.170 551 F CB 0.620 38.804 39.000 -1.358 0.000 1.339 551 F HN 0.029 nan 8.300 nan 0.000 0.552 552 D N 3.426 123.762 120.400 -0.107 0.000 2.309 552 D HA -0.190 4.452 4.640 0.004 0.000 0.212 552 D C 1.857 178.195 176.300 0.064 0.000 0.968 552 D CA 1.192 55.196 54.000 0.008 0.000 0.882 552 D CB 0.030 40.877 40.800 0.079 0.000 0.918 552 D HN 0.631 nan 8.370 nan 0.000 0.503 553 W N -0.960 120.450 121.300 0.184 0.000 2.905 553 W HA 0.054 4.716 4.660 0.004 0.000 0.251 553 W C 1.163 177.746 176.519 0.106 0.000 1.305 553 W CA -0.571 56.834 57.345 0.101 0.000 1.465 553 W CB -1.141 28.332 29.460 0.021 0.000 1.122 553 W HN -0.093 nan 8.180 nan 0.000 0.659 554 F N 3.879 123.700 119.950 -0.216 0.000 2.095 554 F HA -0.258 4.271 4.527 0.004 0.000 0.298 554 F C 2.765 178.624 175.800 0.097 0.000 1.104 554 F CA 3.236 61.194 58.000 -0.070 0.000 1.232 554 F CB -0.390 38.486 39.000 -0.208 0.000 0.987 554 F HN -0.127 nan 8.300 nan 0.000 0.475 555 K N -0.350 120.239 120.400 0.316 0.000 2.160 555 K HA -0.227 4.095 4.320 0.004 0.000 0.206 555 K C 1.322 178.012 176.600 0.151 0.000 1.047 555 K CA 2.101 58.525 56.287 0.228 0.000 0.930 555 K CB -0.721 31.878 32.500 0.166 0.000 0.720 555 K HN 0.252 nan 8.250 nan 0.000 0.450 556 D N 0.946 121.438 120.400 0.153 0.000 2.378 556 D HA -0.034 4.609 4.640 0.004 0.000 0.227 556 D C 1.613 177.955 176.300 0.070 0.000 1.012 556 D CA 0.605 54.674 54.000 0.116 0.000 0.905 556 D CB 0.107 40.991 40.800 0.139 0.000 0.895 556 D HN 0.326 nan 8.370 nan 0.000 0.532 557 L N -0.074 121.165 121.223 0.026 0.000 2.478 557 L HA 0.041 4.383 4.340 0.004 0.000 0.223 557 L C 1.487 178.369 176.870 0.020 0.000 1.140 557 L CA 0.396 55.212 54.840 -0.040 0.000 0.842 557 L CB -0.274 41.650 42.059 -0.226 0.000 0.953 557 L HN 0.065 nan 8.230 nan 0.000 0.452 558 G N 0.904 109.734 108.800 0.050 0.000 2.221 558 G HA2 -0.281 3.681 3.960 0.004 0.000 0.265 558 G HA3 -0.281 3.681 3.960 0.004 0.000 0.265 558 G C 0.034 174.965 174.900 0.051 0.000 1.041 558 G CA -0.056 45.089 45.100 0.075 0.000 0.807 558 G HN 0.243 nan 8.290 nan 0.000 0.502 559 L N -0.318 120.894 121.223 -0.019 0.000 2.334 559 L HA 0.753 5.095 4.340 0.004 0.000 0.277 559 L C 0.646 177.373 176.870 -0.239 0.000 1.075 559 L CA -0.555 54.184 54.840 -0.168 0.000 0.804 559 L CB 1.567 43.540 42.059 -0.142 0.000 1.174 559 L HN 0.478 nan 8.230 nan 0.000 0.438 560 K N 1.677 121.736 120.400 -0.567 0.000 2.556 560 K HA 0.495 4.817 4.320 0.004 0.000 0.274 560 K C -2.005 174.589 176.600 -0.010 0.000 0.966 560 K CA -1.017 55.108 56.287 -0.270 0.000 0.865 560 K CB 2.455 34.744 32.500 -0.352 0.000 1.444 560 K HN 0.572 nan 8.250 nan 0.000 0.433 561 W N 2.469 123.769 121.300 0.000 0.000 3.062 561 W HA 0.373 5.035 4.660 0.004 0.000 0.336 561 W C -1.185 175.439 176.519 0.175 0.000 1.224 561 W CA -0.895 56.525 57.345 0.124 0.000 1.159 561 W CB 1.767 31.184 29.460 -0.071 0.000 1.454 561 W HN 0.709 nan 8.180 nan 0.000 0.569 562 Y N 0.252 120.468 120.300 -0.140 0.000 2.301 562 Y HA 0.551 5.103 4.550 0.004 0.000 0.328 562 Y C 0.989 177.088 175.900 0.331 0.000 1.242 562 Y CA -0.029 58.064 58.100 -0.011 0.000 1.323 562 Y CB 0.246 38.560 38.460 -0.244 0.000 1.266 562 Y HN 0.434 nan 8.280 nan 0.000 0.527 563 G N 1.224 110.270 108.800 0.409 0.000 2.603 563 G HA2 0.023 3.985 3.960 0.004 0.000 0.214 563 G HA3 0.023 3.985 3.960 0.004 0.000 0.214 563 G C -0.319 174.944 174.900 0.606 0.000 1.140 563 G CA -0.018 45.380 45.100 0.497 0.000 0.800 563 G HN 0.531 nan 8.290 nan 0.000 0.533 564 L N 2.698 124.219 121.223 0.497 0.000 2.262 564 L HA 0.488 4.830 4.340 0.004 0.000 0.288 564 L C -2.325 174.714 176.870 0.281 0.000 1.035 564 L CA -2.609 52.431 54.840 0.332 0.000 0.820 564 L CB 1.601 43.773 42.059 0.190 0.000 1.204 564 L HN -0.168 nan 8.230 nan 0.000 0.424 565 P HA 0.360 nan 4.420 nan 0.000 0.293 565 P C -1.423 175.781 177.300 -0.160 0.000 1.313 565 P CA -0.426 62.555 63.100 -0.200 0.000 0.787 565 P CB 1.581 32.725 31.700 -0.926 0.000 0.910 566 A N 4.334 127.047 122.820 -0.177 0.000 2.815 566 A HA 0.353 4.675 4.320 0.004 0.000 0.318 566 A C -0.190 177.123 177.584 -0.452 0.000 1.186 566 A CA -0.622 51.233 52.037 -0.304 0.000 0.754 566 A CB 0.410 19.254 19.000 -0.260 0.000 1.151 566 A HN 0.298 nan 8.150 nan 0.000 0.452 567 V N 2.366 121.859 119.914 -0.703 0.000 2.644 567 V HA 0.128 4.251 4.120 0.004 0.000 0.305 567 V C 1.315 176.951 176.094 -0.762 0.000 1.053 567 V CA 1.719 63.556 62.300 -0.772 0.000 1.186 567 V CB 0.994 32.148 31.823 -1.115 0.000 0.895 567 V HN 1.146 nan 8.190 nan 0.000 0.490 568 S N 1.288 116.744 115.700 -0.407 0.000 2.893 568 S HA 0.080 4.553 4.470 0.004 0.000 0.258 568 S C 0.682 175.212 174.600 -0.117 0.000 1.034 568 S CA -0.041 58.010 58.200 -0.248 0.000 1.167 568 S CB -0.062 63.026 63.200 -0.187 0.000 1.137 568 S HN 0.821 nan 8.310 nan 0.000 0.650 569 N N 1.070 119.704 118.700 -0.111 0.000 2.187 569 N HA 0.321 5.063 4.740 0.004 0.000 0.212 569 N C 0.069 175.592 175.510 0.022 0.000 1.152 569 N CA -0.326 52.695 53.050 -0.048 0.000 0.872 569 N CB -0.234 38.213 38.487 -0.066 0.000 1.025 569 N HN 0.384 nan 8.380 nan 0.000 0.514 570 M N 0.401 120.037 119.600 0.060 0.000 2.371 570 M HA 0.350 4.832 4.480 0.004 0.000 0.301 570 M C -0.469 175.952 176.300 0.202 0.000 1.173 570 M CA -0.838 54.556 55.300 0.157 0.000 1.020 570 M CB 1.790 34.520 32.600 0.217 0.000 1.490 570 M HN 0.034 nan 8.290 nan 0.000 0.485 571 L N 2.215 123.560 121.223 0.203 0.000 2.313 571 L HA 0.512 4.854 4.340 0.004 0.000 0.283 571 L C -1.466 175.514 176.870 0.182 0.000 1.013 571 L CA -0.951 53.992 54.840 0.173 0.000 0.816 571 L CB 1.328 43.440 42.059 0.087 0.000 1.236 571 L HN 0.551 nan 8.230 nan 0.000 0.419 572 L N 5.131 126.462 121.223 0.181 0.000 2.257 572 L HA 0.428 4.770 4.340 0.004 0.000 0.290 572 L C -0.364 176.524 176.870 0.030 0.000 1.044 572 L CA 0.260 55.093 54.840 -0.011 0.000 0.810 572 L CB 1.196 43.261 42.059 0.010 0.000 1.193 572 L HN 0.698 nan 8.230 nan 0.000 0.425 573 E N 5.904 126.043 120.200 -0.101 0.000 2.156 573 E HA 0.511 4.863 4.350 0.004 0.000 0.279 573 E C -1.400 175.125 176.600 -0.126 0.000 0.965 573 E CA -0.509 55.846 56.400 -0.075 0.000 0.789 573 E CB 0.971 30.620 29.700 -0.085 0.000 1.098 573 E HN 0.725 nan 8.360 nan 0.000 0.397 574 I N 3.725 124.224 120.570 -0.118 0.000 2.500 574 I HA 0.289 4.461 4.170 0.004 0.000 0.286 574 I C 0.635 176.501 176.117 -0.418 0.000 1.063 574 I CA -0.749 60.358 61.300 -0.322 0.000 1.062 574 I CB 1.984 39.785 38.000 -0.331 0.000 1.223 574 I HN 0.897 nan 8.210 nan 0.000 0.435 575 G N 4.254 112.780 108.800 -0.456 0.000 2.379 575 G HA2 -0.132 3.831 3.960 0.004 0.000 0.297 575 G HA3 -0.132 3.831 3.960 0.004 0.000 0.297 575 G C 1.046 175.960 174.900 0.024 0.000 1.004 575 G CA 0.897 45.916 45.100 -0.134 0.000 0.921 575 G HN 1.535 nan 8.290 nan 0.000 0.511 576 G N -1.923 106.857 108.800 -0.035 0.000 2.268 576 G HA2 -0.251 3.712 3.960 0.004 0.000 0.240 576 G HA3 -0.251 3.712 3.960 0.004 0.000 0.240 576 G C 0.572 175.416 174.900 -0.094 0.000 1.010 576 G CA 0.424 45.515 45.100 -0.014 0.000 0.618 576 G HN 1.282 nan 8.290 nan 0.000 0.516 577 L N 1.143 122.248 121.223 -0.197 0.000 2.397 577 L HA 0.481 4.823 4.340 0.004 0.000 0.271 577 L C 0.355 176.988 176.870 -0.394 0.000 1.148 577 L CA -0.187 54.424 54.840 -0.383 0.000 0.825 577 L CB 0.800 42.509 42.059 -0.583 0.000 1.117 577 L HN 0.210 nan 8.230 nan 0.000 0.456 578 E N 3.109 123.029 120.200 -0.467 0.000 2.129 578 E HA 0.310 4.662 4.350 0.004 0.000 0.268 578 E C -1.383 174.960 176.600 -0.428 0.000 0.900 578 E CA -0.321 55.889 56.400 -0.317 0.000 0.755 578 E CB 1.246 30.848 29.700 -0.164 0.000 1.117 578 E HN 0.294 nan 8.360 nan 0.000 0.410 579 F N 2.068 121.988 119.950 -0.050 0.000 2.309 579 F HA 0.076 4.605 4.527 0.004 0.000 0.366 579 F C 1.598 177.429 175.800 0.051 0.000 1.104 579 F CA -0.458 57.536 58.000 -0.010 0.000 1.179 579 F CB 0.957 39.933 39.000 -0.039 0.000 1.437 579 F HN 0.420 nan 8.300 nan 0.000 0.528 580 S N 1.256 117.061 115.700 0.174 0.000 2.474 580 S HA 0.157 4.629 4.470 0.004 0.000 0.235 580 S C 0.834 175.552 174.600 0.195 0.000 0.997 580 S CA 0.330 58.621 58.200 0.152 0.000 0.949 580 S CB 0.028 63.291 63.200 0.104 0.000 0.766 580 S HN 0.473 nan 8.310 nan 0.000 0.517 581 A N 0.886 123.874 122.820 0.280 0.000 2.363 581 A HA 0.590 4.913 4.320 0.004 0.000 0.296 581 A C -0.090 177.729 177.584 0.391 0.000 1.237 581 A CA -0.609 51.626 52.037 0.329 0.000 0.773 581 A CB 0.299 19.515 19.000 0.360 0.000 1.153 581 A HN 1.004 nan 8.150 nan 0.000 0.473 582 C N 0.845 120.319 119.300 0.290 0.000 3.327 582 C HA 0.468 4.930 4.460 0.004 0.000 0.192 582 C C -2.677 172.434 174.990 0.202 0.000 1.603 582 C CA -1.850 57.309 59.018 0.234 0.000 1.222 582 C CB -0.290 27.624 27.740 0.289 0.000 1.981 582 C HN 0.571 nan 8.230 nan 0.000 0.563 583 P HA 0.242 nan 4.420 nan 0.000 0.262 583 P C -0.547 176.752 177.300 -0.002 0.000 1.182 583 P CA 1.103 64.150 63.100 -0.088 0.000 0.761 583 P CB 0.377 32.004 31.700 -0.123 0.000 0.795 584 F N 0.063 119.942 119.950 -0.118 0.000 2.620 584 F HA 0.805 5.335 4.527 0.004 0.000 0.320 584 F C -0.656 175.065 175.800 -0.132 0.000 1.069 584 F CA -1.271 56.675 58.000 -0.090 0.000 0.953 584 F CB 1.536 40.349 39.000 -0.311 0.000 1.322 584 F HN 0.413 nan 8.300 nan 0.000 0.479 585 S N -0.260 115.562 115.700 0.204 0.000 2.550 585 S HA 0.917 5.389 4.470 0.004 0.000 0.270 585 S C -0.727 173.851 174.600 -0.038 0.000 1.145 585 S CA -0.191 58.050 58.200 0.068 0.000 0.852 585 S CB 1.430 64.734 63.200 0.174 0.000 1.119 585 S HN 1.484 nan 8.310 nan 0.000 0.465 586 G N -0.035 108.696 108.800 -0.115 0.000 3.190 586 G HA2 0.731 4.693 3.960 0.004 0.000 0.191 586 G HA3 0.731 4.693 3.960 0.004 0.000 0.191 586 G C -1.452 173.468 174.900 0.034 0.000 1.523 586 G CA -0.105 44.846 45.100 -0.249 0.000 0.842 586 G HN 1.261 nan 8.290 nan 0.000 0.782 587 W N -1.542 119.770 121.300 0.019 0.000 3.146 587 W HA 0.772 5.434 4.660 0.004 0.000 0.319 587 W C -1.730 174.807 176.519 0.029 0.000 1.258 587 W CA -2.246 55.133 57.345 0.056 0.000 1.189 587 W CB 0.300 29.832 29.460 0.120 0.000 1.412 587 W HN 0.435 nan 8.180 nan 0.000 0.567 588 Y N 2.624 123.130 120.300 0.343 0.000 2.336 588 Y HA 0.330 4.883 4.550 0.004 0.000 0.331 588 Y C 0.927 176.896 175.900 0.114 0.000 1.211 588 Y CA -0.587 57.592 58.100 0.132 0.000 1.346 588 Y CB 1.280 39.719 38.460 -0.035 0.000 1.271 588 Y HN 0.443 nan 8.280 nan 0.000 0.538 589 M N 2.298 122.056 119.600 0.264 0.000 2.238 589 M HA 0.345 4.827 4.480 0.004 0.000 0.350 589 M C 1.099 177.408 176.300 0.014 0.000 1.138 589 M CA -0.030 55.353 55.300 0.139 0.000 1.040 589 M CB 1.308 33.969 32.600 0.102 0.000 1.639 589 M HN 0.873 nan 8.290 nan 0.000 0.451 590 G N 1.497 110.260 108.800 -0.063 0.000 2.513 590 G HA2 -0.311 3.652 3.960 0.004 0.000 0.219 590 G HA3 -0.311 3.652 3.960 0.004 0.000 0.219 590 G C 1.143 175.906 174.900 -0.228 0.000 1.160 590 G CA 1.790 46.772 45.100 -0.196 0.000 0.767 590 G HN 0.893 nan 8.290 nan 0.000 0.571 591 T N -0.634 113.834 114.554 -0.144 0.000 2.897 591 T HA -0.069 4.284 4.350 0.004 0.000 0.271 591 T C 1.921 176.482 174.700 -0.231 0.000 1.084 591 T CA 1.684 63.660 62.100 -0.208 0.000 1.123 591 T CB -0.313 68.401 68.868 -0.257 0.000 0.865 591 T HN 0.560 nan 8.240 nan 0.000 0.496 592 E N 0.929 121.014 120.200 -0.190 0.000 2.077 592 E HA -0.047 4.305 4.350 0.004 0.000 0.193 592 E C 2.086 178.451 176.600 -0.392 0.000 0.989 592 E CA 1.395 57.698 56.400 -0.162 0.000 0.800 592 E CB -0.300 29.455 29.700 0.091 0.000 0.746 592 E HN 0.611 nan 8.360 nan 0.000 0.452 593 I N 0.231 120.393 120.570 -0.681 0.000 2.364 593 I HA -0.038 4.134 4.170 0.004 0.000 0.241 593 I C 2.622 178.181 176.117 -0.931 0.000 1.082 593 I CA 0.870 61.474 61.300 -1.159 0.000 1.401 593 I CB -0.585 36.538 38.000 -1.462 0.000 1.126 593 I HN 0.095 nan 8.210 nan 0.000 0.429 594 G N 0.811 109.272 108.800 -0.566 0.000 2.422 594 G HA2 -0.132 3.830 3.960 0.004 0.000 0.218 594 G HA3 -0.132 3.830 3.960 0.004 0.000 0.218 594 G C 1.606 176.439 174.900 -0.111 0.000 1.146 594 G CA 1.082 46.040 45.100 -0.237 0.000 0.769 594 G HN 0.219 nan 8.290 nan 0.000 0.547 595 V N 0.325 120.135 119.914 -0.173 0.000 2.391 595 V HA 0.057 4.179 4.120 0.004 0.000 0.237 595 V C 2.818 178.850 176.094 -0.103 0.000 1.046 595 V CA 1.035 63.265 62.300 -0.118 0.000 1.053 595 V CB -0.358 31.370 31.823 -0.159 0.000 0.704 595 V HN 0.117 nan 8.190 nan 0.000 0.475 596 R N 0.765 121.174 120.500 -0.151 0.000 2.055 596 R HA -0.054 4.288 4.340 0.004 0.000 0.228 596 R C 1.972 178.227 176.300 -0.076 0.000 1.143 596 R CA 1.582 57.617 56.100 -0.107 0.000 0.945 596 R CB -1.217 29.014 30.300 -0.115 0.000 0.841 596 R HN 0.485 nan 8.270 nan 0.000 0.429 597 D N 0.146 120.416 120.400 -0.217 0.000 2.117 597 D HA -0.153 4.489 4.640 0.004 0.000 0.197 597 D C 2.048 178.397 176.300 0.082 0.000 0.987 597 D CA 1.317 55.199 54.000 -0.198 0.000 0.829 597 D CB -0.218 40.061 40.800 -0.867 0.000 0.961 597 D HN 0.389 nan 8.370 nan 0.000 0.460 598 Y N -0.497 119.736 120.300 -0.112 0.000 2.397 598 Y HA 0.003 4.555 4.550 0.004 0.000 0.292 598 Y C 2.265 178.218 175.900 0.088 0.000 1.115 598 Y CA 0.061 58.175 58.100 0.023 0.000 1.208 598 Y CB 0.424 38.867 38.460 -0.028 0.000 1.046 598 Y HN 0.018 nan 8.280 nan 0.000 0.552 599 C N -0.858 118.556 119.300 0.190 0.000 3.065 599 C HA 0.162 4.625 4.460 0.004 0.000 0.285 599 C C 0.289 175.325 174.990 0.078 0.000 1.257 599 C CA -0.718 58.374 59.018 0.124 0.000 1.691 599 C CB -0.699 27.088 27.740 0.079 0.000 2.089 599 C HN 0.229 nan 8.230 nan 0.000 0.630 600 D N 1.551 121.992 120.400 0.068 0.000 2.472 600 D HA -0.003 4.640 4.640 0.004 0.000 0.237 600 D C 0.843 177.182 176.300 0.064 0.000 1.141 600 D CA 0.589 54.615 54.000 0.044 0.000 0.875 600 D CB 0.369 41.195 40.800 0.043 0.000 1.192 600 D HN 0.340 nan 8.370 nan 0.000 0.450 601 N N -0.117 118.609 118.700 0.043 0.000 2.223 601 N HA -0.121 4.621 4.740 0.004 0.000 0.185 601 N C 0.927 176.466 175.510 0.049 0.000 1.016 601 N CA 0.712 53.791 53.050 0.048 0.000 0.863 601 N CB 0.177 38.685 38.487 0.034 0.000 0.983 601 N HN 0.134 nan 8.380 nan 0.000 0.429 602 S N -0.106 115.620 115.700 0.045 0.000 2.631 602 S HA 0.197 4.670 4.470 0.004 0.000 0.217 602 S C 0.769 175.398 174.600 0.049 0.000 0.958 602 S CA 0.081 58.306 58.200 0.041 0.000 0.920 602 S CB 0.265 63.487 63.200 0.037 0.000 0.776 602 S HN 0.198 nan 8.310 nan 0.000 0.517 603 R N -0.033 120.515 120.500 0.079 0.000 2.647 603 R HA 0.366 4.709 4.340 0.004 0.000 0.124 603 R C 0.831 177.190 176.300 0.098 0.000 1.294 603 R CA -0.427 55.745 56.100 0.119 0.000 1.060 603 R CB -1.011 29.420 30.300 0.219 0.000 1.282 603 R HN 0.180 nan 8.270 nan 0.000 0.430 604 Y N 1.613 122.029 120.300 0.194 0.000 2.439 604 Y HA -0.010 4.542 4.550 0.004 0.000 0.292 604 Y C 0.624 176.596 175.900 0.120 0.000 1.130 604 Y CA 1.040 59.248 58.100 0.181 0.000 1.254 604 Y CB -0.285 38.343 38.460 0.281 0.000 1.000 604 Y HN 0.541 nan 8.280 nan 0.000 0.554 605 N N 1.147 119.994 118.700 0.244 0.000 2.650 605 N HA -0.219 4.523 4.740 0.004 0.000 0.272 605 N C 0.424 176.023 175.510 0.149 0.000 1.058 605 N CA 0.360 53.506 53.050 0.159 0.000 0.765 605 N CB -0.913 37.637 38.487 0.106 0.000 0.902 605 N HN 0.631 nan 8.380 nan 0.000 0.551 606 I N -2.041 118.622 120.570 0.156 0.000 3.956 606 I HA 0.067 4.239 4.170 0.004 0.000 0.333 606 I C 1.753 177.941 176.117 0.118 0.000 1.302 606 I CA -0.463 60.901 61.300 0.107 0.000 1.122 606 I CB -0.036 37.991 38.000 0.045 0.000 1.013 606 I HN 0.223 nan 8.210 nan 0.000 0.405 607 L N 1.295 122.611 121.223 0.155 0.000 2.021 607 L HA -0.232 4.110 4.340 0.004 0.000 0.215 607 L C 2.682 179.731 176.870 0.299 0.000 1.074 607 L CA 1.959 56.924 54.840 0.208 0.000 0.760 607 L CB -0.605 41.551 42.059 0.162 0.000 0.889 607 L HN 0.400 nan 8.230 nan 0.000 0.433 608 E N -0.298 120.065 120.200 0.272 0.000 2.023 608 E HA -0.299 4.054 4.350 0.004 0.000 0.196 608 E C 2.096 178.704 176.600 0.013 0.000 1.003 608 E CA 1.557 58.051 56.400 0.158 0.000 0.809 608 E CB -0.102 29.644 29.700 0.077 0.000 0.755 608 E HN 0.456 nan 8.360 nan 0.000 0.449 609 E N 0.467 120.665 120.200 -0.003 0.000 2.118 609 E HA -0.190 4.163 4.350 0.004 0.000 0.195 609 E C 2.048 178.576 176.600 -0.120 0.000 0.992 609 E CA 1.184 57.537 56.400 -0.078 0.000 0.804 609 E CB 0.176 29.838 29.700 -0.063 0.000 0.741 609 E HN 0.046 nan 8.360 nan 0.000 0.458 610 V N 0.778 120.673 119.914 -0.032 0.000 2.548 610 V HA -0.165 3.957 4.120 0.004 0.000 0.249 610 V C 2.314 178.401 176.094 -0.012 0.000 1.055 610 V CA 1.449 63.756 62.300 0.012 0.000 1.065 610 V CB -0.381 31.536 31.823 0.157 0.000 0.681 610 V HN 0.416 nan 8.190 nan 0.000 0.462 611 A N 0.111 122.956 122.820 0.041 0.000 1.898 611 A HA -0.186 4.136 4.320 0.004 0.000 0.216 611 A C 2.286 179.773 177.584 -0.162 0.000 1.181 611 A CA 1.707 53.767 52.037 0.039 0.000 0.620 611 A CB -0.331 18.753 19.000 0.141 0.000 0.819 611 A HN 0.524 nan 8.150 nan 0.000 0.442 612 K N -0.103 120.161 120.400 -0.226 0.000 1.985 612 K HA -0.132 4.190 4.320 0.004 0.000 0.210 612 K C 1.971 178.339 176.600 -0.387 0.000 1.047 612 K CA 1.428 57.544 56.287 -0.284 0.000 0.932 612 K CB -0.225 32.123 32.500 -0.254 0.000 0.716 612 K HN 0.162 nan 8.250 nan 0.000 0.439 613 K N 0.708 120.774 120.400 -0.556 0.000 2.173 613 K HA -0.141 4.181 4.320 0.004 0.000 0.207 613 K C 1.899 177.890 176.600 -1.016 0.000 1.046 613 K CA 1.543 57.218 56.287 -1.021 0.000 0.929 613 K CB -0.226 31.240 32.500 -1.724 0.000 0.720 613 K HN 0.318 nan 8.250 nan 0.000 0.453 614 M N 0.234 119.472 119.600 -0.603 0.000 2.618 614 M HA -0.035 4.447 4.480 0.004 0.000 0.240 614 M C -0.314 175.861 176.300 -0.208 0.000 1.123 614 M CA 0.126 55.230 55.300 -0.326 0.000 1.060 614 M CB -0.186 32.332 32.600 -0.137 0.000 1.535 614 M HN 0.005 nan 8.290 nan 0.000 0.507 615 D N 2.018 122.273 120.400 -0.242 0.000 2.812 615 D HA -0.156 4.487 4.640 0.004 0.000 0.237 615 D C -1.178 175.058 176.300 -0.106 0.000 1.162 615 D CA 0.505 54.402 54.000 -0.171 0.000 0.740 615 D CB -0.796 39.922 40.800 -0.137 0.000 1.000 615 D HN 0.292 nan 8.370 nan 0.000 0.416 616 L N 0.728 121.886 121.223 -0.108 0.000 2.334 616 L HA 0.359 4.702 4.340 0.004 0.000 0.275 616 L C 0.833 177.638 176.870 -0.107 0.000 1.036 616 L CA -1.019 53.796 54.840 -0.041 0.000 0.807 616 L CB 1.152 43.247 42.059 0.061 0.000 1.231 616 L HN 0.065 nan 8.230 nan 0.000 0.438 617 D N 2.995 123.369 120.400 -0.044 0.000 2.346 617 D HA 0.069 4.711 4.640 0.004 0.000 0.267 617 D C 0.343 176.548 176.300 -0.158 0.000 1.320 617 D CA 0.364 54.320 54.000 -0.073 0.000 0.951 617 D CB 0.759 41.560 40.800 0.001 0.000 1.079 617 D HN 0.379 nan 8.370 nan 0.000 0.509 618 M N 2.874 122.240 119.600 -0.389 0.000 2.419 618 M HA 0.171 4.653 4.480 0.004 0.000 0.252 618 M C 1.743 177.827 176.300 -0.360 0.000 1.143 618 M CA -0.239 54.575 55.300 -0.811 0.000 0.985 618 M CB 0.533 32.427 32.600 -1.177 0.000 1.489 618 M HN 0.177 nan 8.290 nan 0.000 0.484 619 R N 1.931 122.338 120.500 -0.154 0.000 2.075 619 R HA -0.052 4.290 4.340 0.004 0.000 0.232 619 R C 0.267 176.584 176.300 0.028 0.000 1.126 619 R CA 1.052 57.116 56.100 -0.059 0.000 0.963 619 R CB -0.048 30.229 30.300 -0.039 0.000 0.858 619 R HN 0.347 nan 8.270 nan 0.000 0.435 620 K N -0.394 120.062 120.400 0.093 0.000 2.443 620 K HA 0.239 4.561 4.320 0.004 0.000 0.252 620 K C 0.465 177.213 176.600 0.246 0.000 0.933 620 K CA -0.347 56.025 56.287 0.141 0.000 0.792 620 K CB 1.964 34.516 32.500 0.087 0.000 1.185 620 K HN -0.124 nan 8.250 nan 0.000 0.425 621 T N -1.198 113.491 114.554 0.226 0.000 2.721 621 T HA -0.289 4.063 4.350 0.004 0.000 0.268 621 T C 1.898 176.648 174.700 0.083 0.000 1.038 621 T CA 2.046 64.239 62.100 0.156 0.000 1.145 621 T CB -0.674 68.224 68.868 0.051 0.000 0.858 621 T HN 0.708 nan 8.240 nan 0.000 0.459 622 S N 1.843 117.591 115.700 0.080 0.000 2.571 622 S HA -0.094 4.378 4.470 0.004 0.000 0.245 622 S C 2.076 176.719 174.600 0.073 0.000 0.976 622 S CA 1.047 59.279 58.200 0.054 0.000 0.954 622 S CB -1.035 62.192 63.200 0.046 0.000 0.756 622 S HN 0.857 nan 8.310 nan 0.000 0.535 623 S N 1.574 117.353 115.700 0.132 0.000 2.496 623 S HA 0.218 4.690 4.470 0.004 0.000 0.224 623 S C 0.989 175.666 174.600 0.129 0.000 0.996 623 S CA 0.320 58.609 58.200 0.149 0.000 0.927 623 S CB -0.959 62.376 63.200 0.225 0.000 0.774 623 S HN 0.726 nan 8.310 nan 0.000 0.524 624 L N 0.995 122.258 121.223 0.067 0.000 3.608 624 L HA -0.156 4.186 4.340 0.004 0.000 0.422 624 L C 1.491 178.358 176.870 -0.004 0.000 1.260 624 L CA 0.607 55.425 54.840 -0.037 0.000 0.889 624 L CB -2.545 39.510 42.059 -0.007 0.000 1.821 624 L HN 0.729 nan 8.230 nan 0.000 0.884 625 W N -0.116 121.196 121.300 0.020 0.000 2.388 625 W HA -0.095 4.567 4.660 0.004 0.000 0.294 625 W C 1.727 178.263 176.519 0.029 0.000 1.212 625 W CA 1.186 58.543 57.345 0.021 0.000 1.271 625 W CB -0.655 28.809 29.460 0.006 0.000 1.126 625 W HN 0.264 nan 8.180 nan 0.000 0.535 626 K N 1.112 121.029 120.400 -0.804 0.000 2.026 626 K HA -0.161 4.161 4.320 0.004 0.000 0.208 626 K C 1.542 178.001 176.600 -0.234 0.000 1.048 626 K CA 2.366 58.245 56.287 -0.680 0.000 0.929 626 K CB -0.347 31.594 32.500 -0.931 0.000 0.713 626 K HN 0.029 nan 8.250 nan 0.000 0.439 627 D N 0.633 120.914 120.400 -0.199 0.000 2.117 627 D HA -0.162 4.480 4.640 0.004 0.000 0.197 627 D C 2.027 178.330 176.300 0.006 0.000 0.987 627 D CA 1.101 55.053 54.000 -0.081 0.000 0.829 627 D CB 0.001 40.760 40.800 -0.068 0.000 0.961 627 D HN 0.196 nan 8.370 nan 0.000 0.460 628 Q N 0.155 119.983 119.800 0.046 0.000 2.020 628 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 628 Q C 2.368 178.462 176.000 0.156 0.000 0.982 628 Q CA 1.411 57.283 55.803 0.114 0.000 0.838 628 Q CB -0.244 28.582 28.738 0.146 0.000 0.899 628 Q HN 0.318 nan 8.270 nan 0.000 0.423 629 A N 0.867 123.792 122.820 0.174 0.000 1.933 629 A HA -0.188 4.134 4.320 0.004 0.000 0.218 629 A C 2.054 179.759 177.584 0.201 0.000 1.175 629 A CA 1.163 53.331 52.037 0.218 0.000 0.628 629 A CB -0.640 18.507 19.000 0.245 0.000 0.814 629 A HN 0.342 nan 8.150 nan 0.000 0.444 630 L N 0.018 121.314 121.223 0.122 0.000 2.012 630 L HA -0.148 4.195 4.340 0.004 0.000 0.210 630 L C 2.432 179.369 176.870 0.112 0.000 1.073 630 L CA 2.104 57.001 54.840 0.094 0.000 0.748 630 L CB -0.600 41.469 42.059 0.017 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.135 119.845 119.914 0.111 0.000 2.287 631 V HA -0.275 3.847 4.120 0.004 0.000 0.248 631 V C 2.676 178.870 176.094 0.166 0.000 1.053 631 V CA 1.906 64.279 62.300 0.122 0.000 1.027 631 V CB -0.780 31.115 31.823 0.120 0.000 0.646 631 V HN 0.469 nan 8.190 nan 0.000 0.447 632 E N 0.005 120.349 120.200 0.241 0.000 2.085 632 E HA -0.192 4.160 4.350 0.004 0.000 0.194 632 E C 2.132 178.903 176.600 0.286 0.000 0.994 632 E CA 1.471 58.081 56.400 0.350 0.000 0.801 632 E CB -0.428 29.538 29.700 0.443 0.000 0.743 632 E HN 0.596 nan 8.360 nan 0.000 0.453 633 I N 1.571 122.320 120.570 0.298 0.000 2.264 633 I HA -0.266 3.906 4.170 0.004 0.000 0.248 633 I C 2.098 178.295 176.117 0.133 0.000 1.111 633 I CA 0.898 62.379 61.300 0.300 0.000 1.382 633 I CB -0.276 37.954 38.000 0.382 0.000 1.060 633 I HN 0.078 nan 8.210 nan 0.000 0.418 634 N N 0.700 119.459 118.700 0.097 0.000 2.270 634 N HA -0.044 4.698 4.740 0.004 0.000 0.181 634 N C 1.978 177.489 175.510 0.001 0.000 1.016 634 N CA 1.148 54.216 53.050 0.030 0.000 0.870 634 N CB 0.081 38.588 38.487 0.032 0.000 0.979 634 N HN 0.355 nan 8.380 nan 0.000 0.431 635 I N 1.260 121.830 120.570 -0.001 0.000 2.315 635 I HA -0.205 3.967 4.170 0.004 0.000 0.248 635 I C 2.397 178.408 176.117 -0.176 0.000 1.117 635 I CA 0.667 61.913 61.300 -0.090 0.000 1.404 635 I CB -0.162 37.753 38.000 -0.141 0.000 1.071 635 I HN 0.043 nan 8.210 nan 0.000 0.419 636 A N 0.246 122.928 122.820 -0.231 0.000 1.902 636 A HA -0.145 4.177 4.320 0.004 0.000 0.217 636 A C 2.421 179.963 177.584 -0.070 0.000 1.181 636 A CA 1.616 53.470 52.037 -0.305 0.000 0.623 636 A CB -0.898 17.625 19.000 -0.794 0.000 0.818 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.073 119.968 119.914 -0.030 0.000 2.295 637 V HA -0.259 3.863 4.120 0.004 0.000 0.246 637 V C 2.595 178.694 176.094 0.009 0.000 1.049 637 V CA 2.026 64.332 62.300 0.011 0.000 1.024 637 V CB -0.768 30.976 31.823 -0.132 0.000 0.648 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.276 119.924 121.223 -0.039 0.000 2.017 638 L HA -0.232 4.110 4.340 0.004 0.000 0.208 638 L C 2.512 179.423 176.870 0.068 0.000 1.073 638 L CA 2.189 57.020 54.840 -0.015 0.000 0.745 638 L CB -0.776 41.275 42.059 -0.015 0.000 0.894 638 L HN 0.426 nan 8.230 nan 0.000 0.432 639 Y N 0.650 120.906 120.300 -0.074 0.000 2.128 639 Y HA -0.288 4.264 4.550 0.004 0.000 0.284 639 Y C 2.748 178.634 175.900 -0.022 0.000 1.154 639 Y CA 1.770 59.818 58.100 -0.088 0.000 1.149 639 Y CB -0.342 37.998 38.460 -0.200 0.000 0.976 639 Y HN 0.086 nan 8.280 nan 0.000 0.505 640 S N 0.081 115.725 115.700 -0.093 0.000 2.368 640 S HA -0.157 4.315 4.470 0.004 0.000 0.225 640 S C 1.779 176.334 174.600 -0.075 0.000 1.030 640 S CA 1.424 59.539 58.200 -0.142 0.000 0.999 640 S CB -0.731 62.498 63.200 0.048 0.000 0.844 640 S HN 0.424 nan 8.310 nan 0.000 0.459 641 F N 1.994 121.868 119.950 -0.127 0.000 2.113 641 F HA -0.073 4.456 4.527 0.004 0.000 0.297 641 F C 2.681 178.413 175.800 -0.112 0.000 1.103 641 F CA 1.066 59.017 58.000 -0.081 0.000 1.248 641 F CB -0.726 38.253 39.000 -0.035 0.000 0.999 641 F HN 0.195 nan 8.300 nan 0.000 0.475 642 Q N -0.671 119.162 119.800 0.056 0.000 2.124 642 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 642 Q C 2.382 178.308 176.000 -0.122 0.000 0.977 642 Q CA 1.792 57.576 55.803 -0.031 0.000 0.850 642 Q CB -0.368 28.352 28.738 -0.030 0.000 0.901 642 Q HN 0.268 nan 8.270 nan 0.000 0.429 643 S N 1.094 116.643 115.700 -0.252 0.000 2.356 643 S HA -0.132 4.340 4.470 0.004 0.000 0.223 643 S C 1.096 175.586 174.600 -0.183 0.000 1.032 643 S CA 1.366 59.392 58.200 -0.290 0.000 1.005 643 S CB -0.166 62.737 63.200 -0.496 0.000 0.867 643 S HN 0.346 nan 8.310 nan 0.000 0.449 644 D N 0.807 121.101 120.400 -0.177 0.000 2.349 644 D HA 0.100 4.743 4.640 0.004 0.000 0.224 644 D C 0.020 176.251 176.300 -0.116 0.000 1.029 644 D CA 0.190 54.102 54.000 -0.147 0.000 0.879 644 D CB -0.123 40.566 40.800 -0.186 0.000 0.906 644 D HN 0.344 nan 8.370 nan 0.000 0.528 645 K N -0.387 119.956 120.400 -0.095 0.000 3.150 645 K HA -0.143 4.180 4.320 0.004 0.000 0.267 645 K C -0.809 175.756 176.600 -0.059 0.000 1.028 645 K CA 0.105 56.351 56.287 -0.068 0.000 0.753 645 K CB -1.733 30.727 32.500 -0.066 0.000 1.288 645 K HN 0.036 nan 8.250 nan 0.000 0.473 646 V N 1.341 121.229 119.914 -0.043 0.000 2.417 646 V HA 0.123 4.245 4.120 0.004 0.000 0.291 646 V C 0.822 176.996 176.094 0.134 0.000 1.024 646 V CA -0.645 61.654 62.300 -0.002 0.000 0.861 646 V CB 1.865 33.593 31.823 -0.160 0.000 0.985 646 V HN 0.270 nan 8.190 nan 0.000 0.436 647 T N 6.490 121.084 114.554 0.068 0.000 2.933 647 T HA 0.347 4.700 4.350 0.004 0.000 0.306 647 T C -0.217 174.562 174.700 0.132 0.000 1.045 647 T CA 1.003 63.079 62.100 -0.040 0.000 1.143 647 T CB 0.049 68.759 68.868 -0.265 0.000 1.003 647 T HN 0.584 nan 8.240 nan 0.000 0.540 648 I N 2.037 122.613 120.570 0.011 0.000 2.897 648 I HA 0.582 4.754 4.170 0.004 0.000 0.299 648 I C -1.690 174.453 176.117 0.042 0.000 1.527 648 I CA -0.891 60.457 61.300 0.080 0.000 0.979 648 I CB 1.853 39.836 38.000 -0.029 0.000 1.360 648 I HN 0.460 nan 8.210 nan 0.000 0.495 649 V N 4.673 124.664 119.914 0.129 0.000 2.760 649 V HA 0.504 4.627 4.120 0.004 0.000 0.309 649 V C -1.290 174.852 176.094 0.080 0.000 1.077 649 V CA -0.267 62.108 62.300 0.125 0.000 0.910 649 V CB 2.283 34.262 31.823 0.260 0.000 1.008 649 V HN 0.872 nan 8.190 nan 0.000 0.424 650 D N 3.749 124.172 120.400 0.038 0.000 2.354 650 D HA 0.236 4.878 4.640 0.004 0.000 0.247 650 D C 1.255 177.543 176.300 -0.019 0.000 1.138 650 D CA 0.081 54.078 54.000 -0.005 0.000 0.958 650 D CB 0.507 41.265 40.800 -0.071 0.000 1.144 650 D HN 0.727 nan 8.370 nan 0.000 0.458 651 H N -0.204 118.806 119.070 -0.101 0.000 2.457 651 H HA -0.134 4.425 4.556 0.004 0.000 0.294 651 H C 1.021 176.262 175.328 -0.146 0.000 1.064 651 H CA 1.251 57.206 56.048 -0.154 0.000 1.330 651 H CB -0.566 29.046 29.762 -0.250 0.000 1.395 651 H HN 0.510 nan 8.280 nan 0.000 0.541 652 H N 0.814 119.709 119.070 -0.292 0.000 2.299 652 H HA -0.078 4.480 4.556 0.004 0.000 0.302 652 H C 2.519 177.835 175.328 -0.021 0.000 1.078 652 H CA 1.487 57.458 56.048 -0.129 0.000 1.323 652 H CB -0.206 29.440 29.762 -0.193 0.000 1.381 652 H HN 0.400 nan 8.280 nan 0.000 0.498 653 S N 0.504 116.259 115.700 0.092 0.000 2.356 653 S HA -0.110 4.363 4.470 0.004 0.000 0.223 653 S C 2.424 177.094 174.600 0.118 0.000 1.032 653 S CA 1.168 59.424 58.200 0.093 0.000 1.005 653 S CB -0.291 62.952 63.200 0.071 0.000 0.867 653 S HN 0.461 nan 8.310 nan 0.000 0.449 654 A N 0.907 123.797 122.820 0.118 0.000 1.902 654 A HA -0.069 4.253 4.320 0.004 0.000 0.217 654 A C 2.486 180.173 177.584 0.171 0.000 1.181 654 A CA 2.382 54.510 52.037 0.151 0.000 0.623 654 A CB -1.631 17.452 19.000 0.138 0.000 0.818 654 A HN 0.794 nan 8.150 nan 0.000 0.443 655 T N -2.068 112.575 114.554 0.147 0.000 2.777 655 T HA -0.143 4.210 4.350 0.004 0.000 0.266 655 T C 1.760 176.593 174.700 0.222 0.000 1.040 655 T CA 1.438 63.649 62.100 0.184 0.000 1.141 655 T CB -0.367 68.582 68.868 0.136 0.000 0.868 655 T HN 0.613 nan 8.240 nan 0.000 0.444 656 E N 1.121 121.426 120.200 0.174 0.000 2.085 656 E HA -0.149 4.203 4.350 0.004 0.000 0.194 656 E C 2.342 179.032 176.600 0.150 0.000 0.994 656 E CA 1.348 57.839 56.400 0.150 0.000 0.801 656 E CB -0.268 29.502 29.700 0.118 0.000 0.743 656 E HN 0.530 nan 8.360 nan 0.000 0.453 657 S N 0.058 115.856 115.700 0.163 0.000 2.368 657 S HA -0.153 4.320 4.470 0.004 0.000 0.225 657 S C 1.479 176.195 174.600 0.193 0.000 1.030 657 S CA 1.082 59.378 58.200 0.160 0.000 0.999 657 S CB -0.415 62.884 63.200 0.165 0.000 0.844 657 S HN 0.398 nan 8.310 nan 0.000 0.459 658 F N 2.048 122.069 119.950 0.118 0.000 2.234 658 F HA -0.044 4.485 4.527 0.003 0.000 0.299 658 F C 1.746 177.647 175.800 0.167 0.000 1.087 658 F CA 0.817 58.906 58.000 0.148 0.000 1.340 658 F CB -0.163 38.903 39.000 0.109 0.000 1.031 658 F HN 0.103 nan 8.300 nan 0.000 0.500 659 I N 0.479 121.092 120.570 0.073 0.000 2.252 659 I HA -0.242 3.930 4.170 0.004 0.000 0.245 659 I C 2.200 178.284 176.117 -0.055 0.000 1.102 659 I CA 1.358 62.656 61.300 -0.003 0.000 1.385 659 I CB -1.178 36.881 38.000 0.099 0.000 1.064 659 I HN 0.168 nan 8.210 nan 0.000 0.414 660 K N -0.319 120.085 120.400 0.006 0.000 2.026 660 K HA -0.244 4.078 4.320 0.004 0.000 0.208 660 K C 2.188 178.777 176.600 -0.019 0.000 1.048 660 K CA 1.570 57.861 56.287 0.006 0.000 0.929 660 K CB -0.432 32.094 32.500 0.042 0.000 0.713 660 K HN 0.303 nan 8.250 nan 0.000 0.439 661 H N 0.997 119.999 119.070 -0.113 0.000 2.319 661 H HA -0.097 4.462 4.556 0.004 0.000 0.299 661 H C 2.067 177.278 175.328 -0.194 0.000 1.092 661 H CA 2.114 58.081 56.048 -0.133 0.000 1.302 661 H CB -0.079 29.597 29.762 -0.144 0.000 1.373 661 H HN 0.077 nan 8.280 nan 0.000 0.497 662 M N 0.084 119.400 119.600 -0.472 0.000 2.080 662 M HA -0.191 4.291 4.480 0.004 0.000 0.260 662 M C 2.091 178.325 176.300 -0.110 0.000 1.068 662 M CA 2.190 57.243 55.300 -0.412 0.000 1.109 662 M CB -0.069 32.273 32.600 -0.431 0.000 1.342 662 M HN 0.449 nan 8.290 nan 0.000 0.405 663 E N -0.007 120.133 120.200 -0.099 0.000 2.085 663 E HA -0.257 4.095 4.350 0.004 0.000 0.194 663 E C 1.680 178.276 176.600 -0.006 0.000 0.994 663 E CA 1.641 58.020 56.400 -0.034 0.000 0.801 663 E CB -0.251 29.420 29.700 -0.049 0.000 0.743 663 E HN 0.539 nan 8.360 nan 0.000 0.453 664 N N 0.723 119.384 118.700 -0.066 0.000 2.104 664 N HA -0.194 4.549 4.740 0.004 0.000 0.190 664 N C 1.624 177.088 175.510 -0.075 0.000 1.024 664 N CA 1.272 54.288 53.050 -0.057 0.000 0.853 664 N CB 0.083 38.536 38.487 -0.058 0.000 1.008 664 N HN 0.077 nan 8.380 nan 0.000 0.424 665 E N -0.660 119.428 120.200 -0.187 0.000 2.110 665 E HA -0.179 4.173 4.350 0.004 0.000 0.193 665 E C 1.775 178.295 176.600 -0.133 0.000 0.988 665 E CA 0.866 57.137 56.400 -0.215 0.000 0.804 665 E CB -0.413 29.044 29.700 -0.404 0.000 0.745 665 E HN 0.567 nan 8.360 nan 0.000 0.458 666 Y N 1.108 121.340 120.300 -0.114 0.000 2.145 666 Y HA -0.153 4.400 4.550 0.004 0.000 0.286 666 Y C 2.611 178.493 175.900 -0.031 0.000 1.145 666 Y CA 1.573 59.643 58.100 -0.049 0.000 1.148 666 Y CB -0.057 38.383 38.460 -0.034 0.000 0.981 666 Y HN -0.033 nan 8.280 nan 0.000 0.507 667 R N -1.159 119.410 120.500 0.116 0.000 2.090 667 R HA -0.122 4.221 4.340 0.004 0.000 0.228 667 R C 2.332 178.648 176.300 0.026 0.000 1.110 667 R CA 1.539 57.676 56.100 0.063 0.000 0.973 667 R CB -0.675 29.651 30.300 0.043 0.000 0.869 667 R HN 0.538 nan 8.270 nan 0.000 0.440 668 C N -1.438 117.865 119.300 0.004 0.000 2.674 668 C HA 0.324 4.787 4.460 0.004 0.000 0.276 668 C C 2.074 177.055 174.990 -0.016 0.000 1.300 668 C CA -0.290 58.728 59.018 -0.000 0.000 1.732 668 C CB -0.032 27.714 27.740 0.011 0.000 2.076 668 C HN 0.341 nan 8.230 nan 0.000 0.548 669 R N 0.014 120.484 120.500 -0.050 0.000 2.469 669 R HA 0.331 4.673 4.340 0.004 0.000 0.250 669 R C 1.590 177.827 176.300 -0.105 0.000 0.909 669 R CA 0.964 57.018 56.100 -0.076 0.000 1.050 669 R CB 0.386 30.619 30.300 -0.111 0.000 1.256 669 R HN 0.664 nan 8.270 nan 0.000 0.550 670 G N -0.234 108.502 108.800 -0.107 0.000 2.175 670 G HA2 -0.158 3.805 3.960 0.004 0.000 0.244 670 G HA3 -0.158 3.805 3.960 0.004 0.000 0.244 670 G C 0.153 174.895 174.900 -0.262 0.000 0.982 670 G CA -0.035 44.996 45.100 -0.116 0.000 0.641 670 G HN 0.815 nan 8.290 nan 0.000 0.527 671 G N -2.313 106.205 108.800 -0.470 0.000 2.321 671 G HA2 0.535 4.497 3.960 0.004 0.000 0.298 671 G HA3 0.535 4.497 3.960 0.004 0.000 0.298 671 G C -1.002 173.535 174.900 -0.606 0.000 1.385 671 G CA 0.353 44.928 45.100 -0.875 0.000 0.856 671 G HN 1.765 nan 8.290 nan 0.000 0.584 672 C N 2.445 121.413 119.300 -0.552 0.000 2.892 672 C HA 0.675 5.137 4.460 0.004 0.000 0.360 672 C C -2.474 172.382 174.990 -0.224 0.000 1.054 672 C CA -1.287 57.569 59.018 -0.270 0.000 1.326 672 C CB 0.892 28.525 27.740 -0.178 0.000 1.806 672 C HN 0.669 nan 8.230 nan 0.000 0.490 673 P HA 0.387 nan 4.420 nan 0.000 0.267 673 P C -0.631 176.538 177.300 -0.217 0.000 1.205 673 P CA 0.604 63.266 63.100 -0.730 0.000 0.765 673 P CB 1.113 32.200 31.700 -1.021 0.000 0.828 674 A N 2.589 125.359 122.820 -0.083 0.000 2.455 674 A HA 0.421 4.744 4.320 0.004 0.000 0.300 674 A C -1.040 176.595 177.584 0.085 0.000 1.040 674 A CA -0.552 51.539 52.037 0.090 0.000 0.697 674 A CB 1.319 20.512 19.000 0.321 0.000 1.265 674 A HN 0.448 nan 8.150 nan 0.000 0.407 675 D N 1.925 122.365 120.400 0.067 0.000 2.467 675 D HA 0.137 4.779 4.640 0.004 0.000 0.220 675 D C 0.793 177.226 176.300 0.221 0.000 1.103 675 D CA -0.509 53.567 54.000 0.127 0.000 0.886 675 D CB 0.307 41.138 40.800 0.052 0.000 1.025 675 D HN 0.596 nan 8.370 nan 0.000 0.514 676 W N 3.852 125.191 121.300 0.066 0.000 2.305 676 W HA -0.287 4.375 4.660 0.004 0.000 0.308 676 W C 1.727 178.283 176.519 0.061 0.000 1.226 676 W CA 1.282 58.655 57.345 0.047 0.000 1.253 676 W CB 0.006 29.471 29.460 0.010 0.000 1.146 676 W HN 0.302 nan 8.180 nan 0.000 0.507 677 V N -0.489 119.739 119.914 0.524 0.000 2.380 677 V HA -0.327 3.795 4.120 0.004 0.000 0.251 677 V C 1.570 177.773 176.094 0.181 0.000 1.063 677 V CA 2.180 64.723 62.300 0.404 0.000 1.055 677 V CB -0.915 31.145 31.823 0.395 0.000 0.657 677 V HN 0.325 nan 8.190 nan 0.000 0.455 678 W N -1.479 119.814 121.300 -0.010 0.000 2.630 678 W HA 0.211 4.873 4.660 0.004 0.000 0.271 678 W C 2.204 178.620 176.519 -0.170 0.000 1.244 678 W CA -0.036 57.269 57.345 -0.068 0.000 1.353 678 W CB -0.188 29.252 29.460 -0.035 0.000 1.080 678 W HN 0.070 nan 8.180 nan 0.000 0.594 679 I N 0.089 120.636 120.570 -0.038 0.000 2.202 679 I HA -0.125 4.047 4.170 0.004 0.000 0.242 679 I C 0.769 176.695 176.117 -0.317 0.000 1.091 679 I CA 0.884 62.033 61.300 -0.252 0.000 1.368 679 I CB -1.660 36.115 38.000 -0.376 0.000 1.058 679 I HN -0.412 nan 8.210 nan 0.000 0.410 680 V N 3.737 123.358 119.914 -0.488 0.000 2.540 680 V HA 0.015 4.137 4.120 0.004 0.000 0.297 680 V C -1.891 174.023 176.094 -0.299 0.000 1.024 680 V CA -0.845 61.156 62.300 -0.498 0.000 1.105 680 V CB -0.186 31.101 31.823 -0.893 0.000 0.938 680 V HN 0.148 nan 8.190 nan 0.000 0.482 681 P HA 0.123 nan 4.420 nan 0.000 0.269 681 P C -1.783 175.386 177.300 -0.218 0.000 1.215 681 P CA -1.107 61.865 63.100 -0.214 0.000 0.780 681 P CB 0.073 31.638 31.700 -0.226 0.000 0.898 682 P HA -0.027 nan 4.420 nan 0.000 0.239 682 P C -0.037 177.153 177.300 -0.184 0.000 1.184 682 P CA 1.216 64.201 63.100 -0.192 0.000 0.760 682 P CB 0.001 31.585 31.700 -0.194 0.000 0.884 683 M N -4.894 114.561 119.600 -0.243 0.000 2.520 683 M HA 0.510 4.992 4.480 0.004 0.000 0.283 683 M C -0.353 175.819 176.300 -0.214 0.000 1.237 683 M CA -0.638 54.531 55.300 -0.218 0.000 0.885 683 M CB 1.988 34.442 32.600 -0.243 0.000 1.727 683 M HN -0.361 nan 8.290 nan 0.000 0.468 684 S N 0.630 116.264 115.700 -0.110 0.000 3.533 684 S HA -0.186 4.286 4.470 0.004 0.000 0.347 684 S C 1.140 175.708 174.600 -0.054 0.000 1.101 684 S CA 0.906 59.081 58.200 -0.041 0.000 1.009 684 S CB -2.001 61.242 63.200 0.071 0.000 0.916 684 S HN 1.245 nan 8.310 nan 0.000 0.496 685 G N 2.386 111.131 108.800 -0.092 0.000 2.681 685 G HA2 -0.373 3.589 3.960 0.004 0.000 0.220 685 G HA3 -0.373 3.589 3.960 0.004 0.000 0.220 685 G C 1.483 176.285 174.900 -0.164 0.000 1.210 685 G CA 1.749 46.812 45.100 -0.061 0.000 0.783 685 G HN 1.324 nan 8.290 nan 0.000 0.609 686 S N 0.811 116.143 115.700 -0.613 0.000 2.507 686 S HA 0.007 4.479 4.470 0.004 0.000 0.235 686 S C 2.118 176.710 174.600 -0.012 0.000 0.988 686 S CA 1.070 58.799 58.200 -0.785 0.000 0.944 686 S CB -0.421 62.082 63.200 -1.162 0.000 0.762 686 S HN 0.797 nan 8.310 nan 0.000 0.526 687 I N 0.841 121.435 120.570 0.040 0.000 3.812 687 I HA 0.237 4.409 4.170 0.004 0.000 0.320 687 I C 0.293 176.560 176.117 0.252 0.000 1.276 687 I CA -0.262 61.134 61.300 0.161 0.000 1.164 687 I CB -0.687 37.401 38.000 0.147 0.000 1.009 687 I HN 0.206 nan 8.210 nan 0.000 0.431 688 T N -1.769 112.928 114.554 0.239 0.000 2.855 688 T HA 0.451 4.804 4.350 0.004 0.000 0.281 688 T C -1.540 173.346 174.700 0.309 0.000 1.007 688 T CA -1.971 60.281 62.100 0.253 0.000 1.009 688 T CB 1.889 70.853 68.868 0.159 0.000 0.983 688 T HN -0.104 nan 8.240 nan 0.000 0.455 689 P HA -0.146 nan 4.420 nan 0.000 0.218 689 P C 1.799 179.305 177.300 0.344 0.000 1.148 689 P CA 1.270 64.569 63.100 0.331 0.000 0.822 689 P CB -0.316 31.519 31.700 0.226 0.000 0.784 690 V N -3.806 116.256 119.914 0.246 0.000 2.594 690 V HA -0.201 3.921 4.120 0.004 0.000 0.253 690 V C 2.385 178.554 176.094 0.126 0.000 1.069 690 V CA 1.265 63.671 62.300 0.176 0.000 1.082 690 V CB -2.253 29.598 31.823 0.047 0.000 0.680 690 V HN -0.111 nan 8.190 nan 0.000 0.469 691 F N 1.949 121.878 119.950 -0.035 0.000 2.126 691 F HA -0.190 4.338 4.527 0.003 0.000 0.299 691 F C 2.487 178.386 175.800 0.165 0.000 1.096 691 F CA 2.368 60.348 58.000 -0.032 0.000 1.255 691 F CB -0.288 38.570 39.000 -0.237 0.000 0.997 691 F HN 0.294 nan 8.300 nan 0.000 0.479 692 H N -1.128 118.261 119.070 0.531 0.000 2.539 692 H HA 0.091 4.649 4.556 0.003 0.000 0.267 692 H C 0.344 175.910 175.328 0.397 0.000 0.982 692 H CA 0.230 56.545 56.048 0.445 0.000 1.146 692 H CB -0.192 29.816 29.762 0.411 0.000 1.382 692 H HN 0.252 nan 8.280 nan 0.000 0.577 693 Q N 2.083 122.150 119.800 0.445 0.000 2.303 693 Q HA 0.137 4.479 4.340 0.004 0.000 0.257 693 Q C -0.497 175.731 176.000 0.381 0.000 0.941 693 Q CA -0.342 55.679 55.803 0.364 0.000 0.931 693 Q CB 0.722 29.641 28.738 0.302 0.000 1.215 693 Q HN 0.242 nan 8.270 nan 0.000 0.437 694 E N 3.585 123.960 120.200 0.292 0.000 2.383 694 E HA 0.264 4.617 4.350 0.004 0.000 0.264 694 E C -0.450 176.287 176.600 0.229 0.000 1.050 694 E CA 0.267 56.804 56.400 0.228 0.000 0.896 694 E CB 0.822 30.642 29.700 0.199 0.000 0.982 694 E HN 0.607 nan 8.360 nan 0.000 0.424 695 M N 2.143 121.883 119.600 0.233 0.000 2.593 695 M HA 0.430 4.912 4.480 0.004 0.000 0.290 695 M C -1.071 175.349 176.300 0.200 0.000 1.244 695 M CA -0.722 54.731 55.300 0.256 0.000 0.857 695 M CB 1.807 34.603 32.600 0.327 0.000 1.738 695 M HN 0.228 nan 8.290 nan 0.000 0.461 696 L N 1.540 122.890 121.223 0.211 0.000 2.341 696 L HA 0.524 4.866 4.340 0.004 0.000 0.278 696 L C -0.699 176.221 176.870 0.083 0.000 1.005 696 L CA -0.440 54.517 54.840 0.195 0.000 0.818 696 L CB 1.808 44.051 42.059 0.306 0.000 1.259 696 L HN 0.725 nan 8.230 nan 0.000 0.418 697 N N 2.965 121.720 118.700 0.091 0.000 2.392 697 N HA 0.570 5.313 4.740 0.004 0.000 0.283 697 N C -1.794 173.768 175.510 0.088 0.000 1.003 697 N CA -0.393 52.645 53.050 -0.020 0.000 0.892 697 N CB 1.430 39.935 38.487 0.031 0.000 1.193 697 N HN 0.478 nan 8.380 nan 0.000 0.487 698 Y N -0.151 120.163 120.300 0.024 0.000 2.624 698 Y HA 0.444 4.996 4.550 0.004 0.000 0.334 698 Y C -1.367 174.531 175.900 -0.004 0.000 1.155 698 Y CA -1.344 56.765 58.100 0.015 0.000 1.046 698 Y CB 0.719 39.200 38.460 0.035 0.000 1.316 698 Y HN 0.239 nan 8.280 nan 0.000 0.457 699 R N 2.610 123.220 120.500 0.184 0.000 2.207 699 R HA 0.663 5.006 4.340 0.004 0.000 0.334 699 R C -1.219 175.145 176.300 0.107 0.000 1.013 699 R CA -0.523 55.625 56.100 0.081 0.000 0.858 699 R CB 0.983 31.304 30.300 0.034 0.000 1.094 699 R HN 0.638 nan 8.270 nan 0.000 0.457 700 L N 1.769 123.034 121.223 0.069 0.000 2.330 700 L HA 0.575 4.917 4.340 0.004 0.000 0.271 700 L C 0.375 177.250 176.870 0.008 0.000 1.013 700 L CA -0.889 53.986 54.840 0.059 0.000 0.816 700 L CB 2.207 44.305 42.059 0.066 0.000 1.287 700 L HN 0.643 nan 8.230 nan 0.000 0.435 701 T N -1.245 113.320 114.554 0.019 0.000 2.885 701 T HA 0.585 4.937 4.350 0.004 0.000 0.285 701 T C -2.655 172.079 174.700 0.057 0.000 1.019 701 T CA -2.226 59.877 62.100 0.004 0.000 1.010 701 T CB 1.617 70.493 68.868 0.013 0.000 1.022 701 T HN 0.198 nan 8.240 nan 0.000 0.466 702 P HA 0.301 nan 4.420 nan 0.000 0.268 702 P C -0.493 176.712 177.300 -0.160 0.000 1.208 702 P CA -0.087 62.967 63.100 -0.077 0.000 0.777 702 P CB 0.440 32.089 31.700 -0.086 0.000 0.875 703 S N 0.403 115.951 115.700 -0.253 0.000 2.596 703 S HA 0.646 5.118 4.470 0.004 0.000 0.270 703 S C -1.447 172.897 174.600 -0.427 0.000 1.155 703 S CA -0.843 57.190 58.200 -0.279 0.000 0.827 703 S CB 0.741 63.858 63.200 -0.138 0.000 1.130 703 S HN 0.126 nan 8.310 nan 0.000 0.467 704 F N 1.331 121.211 119.950 -0.116 0.000 2.427 704 F HA 0.610 5.139 4.527 0.004 0.000 0.346 704 F C 0.721 176.415 175.800 -0.176 0.000 1.120 704 F CA -0.291 57.637 58.000 -0.121 0.000 1.033 704 F CB 1.510 40.416 39.000 -0.155 0.000 1.126 704 F HN 0.508 nan 8.300 nan 0.000 0.462 705 E N 2.447 122.666 120.200 0.032 0.000 2.299 705 E HA 0.282 4.634 4.350 0.004 0.000 0.265 705 E C -1.179 175.391 176.600 -0.050 0.000 0.911 705 E CA -0.877 55.476 56.400 -0.079 0.000 0.789 705 E CB 2.046 31.729 29.700 -0.028 0.000 1.246 705 E HN 0.510 nan 8.360 nan 0.000 0.427 706 Y N 0.935 121.243 120.300 0.014 0.000 2.314 706 Y HA 0.120 4.672 4.550 0.004 0.000 0.334 706 Y C 1.058 176.945 175.900 -0.022 0.000 1.266 706 Y CA -0.141 57.955 58.100 -0.006 0.000 1.391 706 Y CB 1.024 39.472 38.460 -0.021 0.000 1.306 706 Y HN 0.307 nan 8.280 nan 0.000 0.558 707 Q N 2.388 122.275 119.800 0.145 0.000 2.416 707 Q HA 0.516 4.858 4.340 0.004 0.000 0.281 707 Q C -3.083 172.872 176.000 -0.075 0.000 1.067 707 Q CA -2.375 53.439 55.803 0.019 0.000 0.809 707 Q CB 2.085 30.822 28.738 -0.001 0.000 1.418 707 Q HN 0.315 nan 8.270 nan 0.000 0.411 708 P HA 0.050 nan 4.420 nan 0.000 0.269 708 P C -0.715 176.353 177.300 -0.386 0.000 1.209 708 P CA -0.000 62.968 63.100 -0.220 0.000 0.776 708 P CB 0.493 32.082 31.700 -0.185 0.000 0.876 709 D N 3.742 123.799 120.400 -0.572 0.000 2.488 709 D HA -0.026 4.616 4.640 0.004 0.000 0.238 709 D C -0.927 174.725 176.300 -1.080 0.000 1.138 709 D CA -0.749 52.616 54.000 -1.059 0.000 0.873 709 D CB 0.648 40.404 40.800 -1.739 0.000 1.183 709 D HN 0.314 nan 8.370 nan 0.000 0.458 710 P HA -0.133 nan 4.420 nan 0.000 0.220 710 P C 1.352 178.064 177.300 -0.980 0.000 1.148 710 P CA 1.054 63.529 63.100 -1.041 0.000 0.803 710 P CB -0.144 30.719 31.700 -1.394 0.000 0.782 711 W N 0.310 121.127 121.300 -0.805 0.000 2.611 711 W HA 0.090 4.752 4.660 0.004 0.000 0.251 711 W C 1.185 177.698 176.519 -0.009 0.000 1.265 711 W CA 0.297 57.475 57.345 -0.278 0.000 1.295 711 W CB -2.008 27.495 29.460 0.072 0.000 1.129 711 W HN -0.153 nan 8.180 nan 0.000 0.630 712 N N 0.176 118.717 118.700 -0.264 0.000 2.353 712 N HA -0.010 4.732 4.740 0.004 0.000 0.185 712 N C 1.360 176.836 175.510 -0.056 0.000 1.098 712 N CA 1.769 54.769 53.050 -0.084 0.000 0.872 712 N CB 0.058 38.435 38.487 -0.184 0.000 0.970 712 N HN 0.479 nan 8.380 nan 0.000 0.467 713 T N -4.223 110.271 114.554 -0.101 0.000 2.969 713 T HA 0.069 4.421 4.350 0.004 0.000 0.258 713 T C 0.485 175.181 174.700 -0.007 0.000 0.962 713 T CA -0.220 61.844 62.100 -0.059 0.000 0.903 713 T CB -0.092 68.710 68.868 -0.109 0.000 1.177 713 T HN 0.035 nan 8.240 nan 0.000 0.511 714 H N 1.927 120.929 119.070 -0.114 0.000 2.964 714 H HA 0.423 4.982 4.556 0.004 0.000 0.328 714 H C -0.457 174.827 175.328 -0.073 0.000 1.030 714 H CA -0.121 55.849 56.048 -0.130 0.000 1.445 714 H CB 0.504 30.152 29.762 -0.191 0.000 1.449 714 H HN 0.064 nan 8.280 nan 0.000 0.581 715 V N 7.413 126.944 119.914 -0.638 0.000 2.339 715 V HA -0.001 4.122 4.120 0.004 0.000 0.261 715 V C -0.264 175.430 176.094 -0.666 0.000 1.058 715 V CA -0.512 61.540 62.300 -0.413 0.000 0.897 715 V CB -0.703 30.971 31.823 -0.248 0.000 1.052 715 V HN 0.735 nan 8.190 nan 0.000 0.480 716 W N 4.919 126.034 121.300 -0.309 0.000 2.308 716 W HA 0.231 4.893 4.660 0.004 0.000 0.324 716 W C 1.358 177.826 176.519 -0.085 0.000 1.387 716 W CA -0.278 56.996 57.345 -0.118 0.000 1.250 716 W CB 0.446 29.945 29.460 0.066 0.000 1.257 716 W HN 0.494 nan 8.180 nan 0.000 0.554 717 K N 3.019 123.506 120.400 0.145 0.000 2.356 717 K HA 0.223 4.546 4.320 0.004 0.000 0.195 717 K C 1.213 177.892 176.600 0.131 0.000 1.037 717 K CA 0.525 56.866 56.287 0.089 0.000 1.014 717 K CB 0.053 32.575 32.500 0.037 0.000 0.815 717 K HN 0.757 nan 8.250 nan 0.000 0.507 718 G N 0.000 108.933 108.800 0.221 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.196 45.100 0.160 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925