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 3b3m_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 0.000 176.204 176.300 -0.161 0.000 0.893 299 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 299 R CB 0.000 30.355 30.300 0.091 0.000 0.687 300 F N 3.330 123.349 119.950 0.115 0.000 2.507 300 F HA 0.569 5.099 4.527 0.004 0.000 0.325 300 F C -0.332 175.514 175.800 0.076 0.000 1.116 300 F CA -0.640 57.436 58.000 0.126 0.000 0.930 300 F CB 1.858 40.899 39.000 0.069 0.000 1.146 300 F HN 0.109 nan 8.300 nan 0.000 0.447 301 L N 3.651 124.991 121.223 0.194 0.000 2.365 301 L HA 0.556 4.898 4.340 0.004 0.000 0.273 301 L C -0.611 176.335 176.870 0.126 0.000 1.000 301 L CA -0.846 54.025 54.840 0.052 0.000 0.819 301 L CB 2.217 44.157 42.059 -0.199 0.000 1.284 301 L HN 0.554 nan 8.230 nan 0.000 0.418 302 K N 2.469 122.927 120.400 0.095 0.000 2.207 302 K HA 0.711 5.033 4.320 0.004 0.000 0.255 302 K C -1.061 175.578 176.600 0.064 0.000 0.941 302 K CA -0.772 55.565 56.287 0.083 0.000 0.825 302 K CB 2.771 35.297 32.500 0.044 0.000 1.119 302 K HN 0.393 nan 8.250 nan 0.000 0.430 303 V N -0.821 119.112 119.914 0.032 0.000 2.656 303 V HA 0.557 4.679 4.120 0.004 0.000 0.307 303 V C -0.748 175.310 176.094 -0.059 0.000 1.051 303 V CA -0.961 61.354 62.300 0.024 0.000 0.893 303 V CB 1.579 33.435 31.823 0.054 0.000 0.999 303 V HN 0.761 nan 8.190 nan 0.000 0.426 304 K N 3.395 123.769 120.400 -0.044 0.000 2.259 304 K HA 0.452 4.775 4.320 0.004 0.000 0.249 304 K C -0.837 175.681 176.600 -0.137 0.000 0.942 304 K CA -0.709 55.464 56.287 -0.191 0.000 0.816 304 K CB 1.827 34.077 32.500 -0.417 0.000 1.155 304 K HN 0.897 nan 8.250 nan 0.000 0.428 305 N N 3.896 122.502 118.700 -0.156 0.000 2.437 305 N HA 0.089 4.831 4.740 0.004 0.000 0.259 305 N C -0.354 175.113 175.510 -0.072 0.000 0.983 305 N CA -0.324 52.735 53.050 0.016 0.000 0.937 305 N CB 0.464 38.973 38.487 0.037 0.000 1.122 305 N HN 0.653 nan 8.380 nan 0.000 0.499 306 W N 2.107 123.490 121.300 0.138 0.000 3.077 306 W HA 0.112 4.773 4.660 0.003 0.000 0.245 306 W C 1.922 178.504 176.519 0.106 0.000 1.316 306 W CA -0.157 57.264 57.345 0.127 0.000 1.537 306 W CB 0.293 29.849 29.460 0.161 0.000 1.131 306 W HN 0.666 nan 8.180 nan 0.000 0.695 307 E N -0.413 119.914 120.200 0.211 0.000 2.244 307 E HA -0.083 4.269 4.350 0.004 0.000 0.196 307 E C 1.859 178.469 176.600 0.018 0.000 0.939 307 E CA 1.542 57.975 56.400 0.055 0.000 0.884 307 E CB 0.180 29.840 29.700 -0.067 0.000 0.850 307 E HN 0.181 nan 8.360 nan 0.000 0.481 308 T N -2.709 111.851 114.554 0.011 0.000 3.010 308 T HA 0.155 4.507 4.350 0.004 0.000 0.257 308 T C 0.292 174.956 174.700 -0.061 0.000 1.020 308 T CA 0.406 62.493 62.100 -0.020 0.000 0.938 308 T CB 0.343 69.203 68.868 -0.012 0.000 1.049 308 T HN 0.012 nan 8.240 nan 0.000 0.522 309 D N 0.134 120.468 120.400 -0.109 0.000 2.978 309 D HA -0.131 4.511 4.640 0.004 0.000 0.205 309 D C 0.017 176.216 176.300 -0.168 0.000 1.093 309 D CA 0.671 54.562 54.000 -0.182 0.000 1.006 309 D CB -1.966 38.754 40.800 -0.134 0.000 1.116 309 D HN 0.473 nan 8.370 nan 0.000 0.419 310 V N 0.843 120.682 119.914 -0.125 0.000 2.617 310 V HA 0.121 4.243 4.120 0.004 0.000 0.304 310 V C 0.914 176.917 176.094 -0.151 0.000 1.040 310 V CA 0.150 62.381 62.300 -0.115 0.000 1.149 310 V CB 1.412 33.181 31.823 -0.090 0.000 0.914 310 V HN -0.013 nan 8.190 nan 0.000 0.487 311 V N 6.999 126.829 119.914 -0.140 0.000 2.448 311 V HA 0.492 4.614 4.120 0.004 0.000 0.295 311 V C -0.090 175.922 176.094 -0.137 0.000 1.025 311 V CA -0.499 61.715 62.300 -0.144 0.000 0.859 311 V CB 1.604 33.353 31.823 -0.123 0.000 0.988 311 V HN 0.618 nan 8.190 nan 0.000 0.431 312 L N 3.310 124.417 121.223 -0.194 0.000 2.334 312 L HA 0.712 5.054 4.340 0.004 0.000 0.270 312 L C 0.078 176.931 176.870 -0.029 0.000 1.018 312 L CA -0.402 54.296 54.840 -0.236 0.000 0.811 312 L CB 2.308 43.899 42.059 -0.781 0.000 1.271 312 L HN 0.537 nan 8.230 nan 0.000 0.443 313 T N 0.105 114.757 114.554 0.164 0.000 2.792 313 T HA 0.222 4.574 4.350 0.004 0.000 0.280 313 T C -0.922 174.037 174.700 0.432 0.000 0.990 313 T CA -0.478 61.791 62.100 0.281 0.000 0.960 313 T CB 1.471 70.487 68.868 0.247 0.000 0.939 313 T HN 0.438 nan 8.240 nan 0.000 0.439 314 D N 2.002 122.634 120.400 0.387 0.000 2.233 314 D HA 0.298 4.940 4.640 0.004 0.000 0.240 314 D C 0.721 177.160 176.300 0.232 0.000 1.074 314 D CA -0.363 53.799 54.000 0.270 0.000 0.838 314 D CB 1.695 42.659 40.800 0.273 0.000 1.124 314 D HN 0.637 nan 8.370 nan 0.000 0.475 315 T N 0.939 115.520 114.554 0.044 0.000 2.954 315 T HA -0.033 4.319 4.350 0.004 0.000 0.252 315 T C 1.842 176.334 174.700 -0.348 0.000 0.983 315 T CA -0.243 61.730 62.100 -0.211 0.000 0.941 315 T CB 0.069 68.774 68.868 -0.272 0.000 1.141 315 T HN 0.245 nan 8.240 nan 0.000 0.500 316 L N 3.391 124.496 121.223 -0.197 0.000 2.127 316 L HA -0.130 4.212 4.340 0.004 0.000 0.211 316 L C 2.546 179.178 176.870 -0.396 0.000 1.089 316 L CA 2.001 56.716 54.840 -0.209 0.000 0.757 316 L CB -0.974 41.044 42.059 -0.069 0.000 0.899 316 L HN 0.593 nan 8.230 nan 0.000 0.434 317 H N -1.104 117.580 119.070 -0.642 0.000 2.518 317 H HA -0.163 4.396 4.556 0.004 0.000 0.292 317 H C 1.923 176.895 175.328 -0.595 0.000 1.068 317 H CA 1.531 56.863 56.048 -1.192 0.000 1.275 317 H CB -0.747 28.394 29.762 -1.034 0.000 1.375 317 H HN 0.462 nan 8.280 nan 0.000 0.563 318 L N 0.362 121.002 121.223 -0.971 0.000 2.275 318 L HA -0.086 4.257 4.340 0.004 0.000 0.215 318 L C 1.938 178.599 176.870 -0.348 0.000 1.119 318 L CA 0.856 55.315 54.840 -0.636 0.000 0.790 318 L CB -0.177 41.525 42.059 -0.595 0.000 0.919 318 L HN 0.086 nan 8.230 nan 0.000 0.443 319 K N -0.203 120.015 120.400 -0.303 0.000 2.444 319 K HA 0.093 4.416 4.320 0.004 0.000 0.193 319 K C 0.827 177.359 176.600 -0.112 0.000 1.024 319 K CA 0.089 56.275 56.287 -0.169 0.000 1.077 319 K CB 0.033 32.457 32.500 -0.127 0.000 0.833 319 K HN 0.049 nan 8.250 nan 0.000 0.517 320 S N 1.338 116.946 115.700 -0.152 0.000 2.510 320 S HA 0.092 4.564 4.470 0.004 0.000 0.279 320 S C 1.183 175.762 174.600 -0.035 0.000 1.284 320 S CA 0.037 58.205 58.200 -0.053 0.000 1.059 320 S CB 0.610 63.770 63.200 -0.066 0.000 0.901 320 S HN 0.464 nan 8.310 nan 0.000 0.491 321 T N 3.815 118.368 114.554 -0.002 0.000 3.114 321 T HA 0.301 4.653 4.350 0.004 0.000 0.240 321 T C 0.892 175.598 174.700 0.009 0.000 0.983 321 T CA -0.301 61.797 62.100 -0.003 0.000 1.151 321 T CB -0.640 68.228 68.868 0.000 0.000 0.974 321 T HN 0.518 nan 8.240 nan 0.000 0.442 322 L N 2.217 123.450 121.223 0.018 0.000 2.516 322 L HA 0.212 4.555 4.340 0.004 0.000 0.288 322 L C 0.620 177.505 176.870 0.026 0.000 1.246 322 L CA 0.002 54.853 54.840 0.018 0.000 0.844 322 L CB 0.060 42.127 42.059 0.013 0.000 1.106 322 L HN 0.382 nan 8.230 nan 0.000 0.509 323 E N -0.129 120.083 120.200 0.021 0.000 2.345 323 E HA 0.107 4.459 4.350 0.004 0.000 0.259 323 E C 0.554 177.173 176.600 0.031 0.000 1.117 323 E CA 0.205 56.620 56.400 0.025 0.000 0.913 323 E CB 1.097 30.808 29.700 0.018 0.000 1.057 323 E HN 0.741 nan 8.360 nan 0.000 0.432 324 T N -2.296 112.280 114.554 0.037 0.000 3.000 324 T HA 0.276 4.628 4.350 0.004 0.000 0.248 324 T C 1.325 176.048 174.700 0.038 0.000 1.034 324 T CA 0.407 62.532 62.100 0.041 0.000 1.060 324 T CB 0.428 69.328 68.868 0.055 0.000 0.983 324 T HN 0.741 nan 8.240 nan 0.000 0.482 325 G N 0.455 109.275 108.800 0.033 0.000 2.238 325 G HA2 -0.201 3.761 3.960 0.004 0.000 0.217 325 G HA3 -0.201 3.761 3.960 0.004 0.000 0.217 325 G C 0.251 175.171 174.900 0.032 0.000 0.996 325 G CA -0.235 44.885 45.100 0.034 0.000 0.632 325 G HN 0.752 nan 8.290 nan 0.000 0.503 326 C N 1.514 120.834 119.300 0.032 0.000 2.362 326 C HA 0.932 5.395 4.460 0.004 0.000 0.363 326 C C 0.968 175.967 174.990 0.015 0.000 1.220 326 C CA 0.515 59.550 59.018 0.029 0.000 2.379 326 C CB 0.993 28.753 27.740 0.034 0.000 2.351 326 C HN 1.014 nan 8.230 nan 0.000 0.582 327 T N -1.721 112.839 114.554 0.009 0.000 2.804 327 T HA 0.394 4.746 4.350 0.004 0.000 0.290 327 T C 0.152 174.836 174.700 -0.026 0.000 1.099 327 T CA -0.482 61.602 62.100 -0.027 0.000 1.011 327 T CB 1.070 69.908 68.868 -0.050 0.000 1.291 327 T HN 0.493 nan 8.240 nan 0.000 0.523 328 E N -0.528 119.613 120.200 -0.097 0.000 2.472 328 E HA 0.014 4.366 4.350 0.004 0.000 0.200 328 E C 1.119 177.795 176.600 0.127 0.000 1.046 328 E CA 1.174 57.549 56.400 -0.041 0.000 0.871 328 E CB -0.329 29.304 29.700 -0.111 0.000 0.806 328 E HN 0.779 nan 8.360 nan 0.000 0.533 329 H N -1.490 117.585 119.070 0.009 0.000 2.874 329 H HA 0.404 4.963 4.556 0.004 0.000 0.264 329 H C 0.016 175.348 175.328 0.007 0.000 1.007 329 H CA -0.298 55.754 56.048 0.007 0.000 1.207 329 H CB 1.488 31.255 29.762 0.008 0.000 1.487 329 H HN 0.004 nan 8.280 nan 0.000 0.505 330 I N 0.888 121.530 120.570 0.121 0.000 2.680 330 I HA 0.189 4.361 4.170 0.004 0.000 0.291 330 I C -1.383 174.764 176.117 0.049 0.000 1.244 330 I CA -0.851 60.493 61.300 0.073 0.000 1.042 330 I CB 1.881 39.922 38.000 0.068 0.000 1.277 330 I HN 0.099 nan 8.210 nan 0.000 0.423 331 C N 8.046 127.369 119.300 0.039 0.000 2.285 331 C HA 0.511 4.973 4.460 0.004 0.000 0.335 331 C C 0.856 175.869 174.990 0.037 0.000 1.267 331 C CA -0.536 58.501 59.018 0.033 0.000 1.762 331 C CB 0.427 28.179 27.740 0.020 0.000 2.365 331 C HN 0.811 nan 8.230 nan 0.000 0.527 332 M N 5.127 124.753 119.600 0.044 0.000 2.655 332 M HA 0.181 4.663 4.480 0.004 0.000 0.311 332 M C 1.780 178.120 176.300 0.067 0.000 1.229 332 M CA 0.106 55.437 55.300 0.053 0.000 0.972 332 M CB -0.270 32.360 32.600 0.051 0.000 1.366 332 M HN 1.029 nan 8.290 nan 0.000 0.500 333 G N 1.275 110.114 108.800 0.065 0.000 2.479 333 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 333 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 333 G C 1.400 176.377 174.900 0.129 0.000 1.115 333 G CA 1.441 46.594 45.100 0.087 0.000 0.757 333 G HN 0.589 nan 8.290 nan 0.000 0.560 334 S N -0.441 115.328 115.700 0.116 0.000 2.557 334 S HA 0.376 4.849 4.470 0.004 0.000 0.223 334 S C 0.569 175.257 174.600 0.146 0.000 0.969 334 S CA -0.647 57.640 58.200 0.145 0.000 0.927 334 S CB 0.151 63.415 63.200 0.106 0.000 0.806 334 S HN 0.007 nan 8.310 nan 0.000 0.489 335 I N 2.551 123.198 120.570 0.127 0.000 2.416 335 I HA 0.242 4.414 4.170 0.004 0.000 0.288 335 I C 1.419 177.628 176.117 0.153 0.000 1.051 335 I CA -0.155 61.213 61.300 0.114 0.000 1.375 335 I CB 0.675 38.725 38.000 0.084 0.000 1.407 335 I HN 0.311 nan 8.210 nan 0.000 0.516 336 M N 7.051 126.745 119.600 0.157 0.000 2.086 336 M HA -0.042 4.440 4.480 0.004 0.000 0.261 336 M C 0.353 176.719 176.300 0.112 0.000 1.067 336 M CA 2.129 57.545 55.300 0.194 0.000 1.116 336 M CB 0.146 32.834 32.600 0.145 0.000 1.348 336 M HN 0.480 nan 8.290 nan 0.000 0.407 337 L N 0.593 121.850 121.223 0.057 0.000 2.488 337 L HA 0.426 4.768 4.340 0.004 0.000 0.250 337 L C -2.116 174.795 176.870 0.069 0.000 1.280 337 L CA -1.855 53.015 54.840 0.050 0.000 0.929 337 L CB 0.048 42.079 42.059 -0.046 0.000 1.200 337 L HN 0.098 nan 8.230 nan 0.000 0.495 349 R N 2.971 123.468 120.500 -0.005 0.000 2.580 349 R HA 0.704 5.046 4.340 0.004 0.000 0.267 349 R C -0.168 176.144 176.300 0.019 0.000 1.125 349 R CA -0.203 55.901 56.100 0.008 0.000 1.188 349 R CB 1.127 31.433 30.300 0.010 0.000 1.155 349 R HN 0.767 nan 8.270 nan 0.000 0.586 350 T N 0.790 115.361 114.554 0.028 0.000 2.918 350 T HA 0.198 4.551 4.350 0.004 0.000 0.286 350 T C 0.932 175.663 174.700 0.052 0.000 1.026 350 T CA -0.836 61.285 62.100 0.034 0.000 1.031 350 T CB 1.809 70.694 68.868 0.028 0.000 1.046 350 T HN 0.398 nan 8.240 nan 0.000 0.479 351 K N 0.965 121.397 120.400 0.053 0.000 2.074 351 K HA -0.231 4.092 4.320 0.004 0.000 0.209 351 K C 1.782 178.432 176.600 0.083 0.000 1.048 351 K CA 1.984 58.314 56.287 0.072 0.000 0.926 351 K CB -0.152 32.376 32.500 0.048 0.000 0.713 351 K HN 0.668 nan 8.250 nan 0.000 0.444 352 D N 1.422 121.857 120.400 0.058 0.000 2.137 352 D HA -0.239 4.403 4.640 0.004 0.000 0.189 352 D C 2.034 178.380 176.300 0.077 0.000 0.998 352 D CA 2.147 56.181 54.000 0.057 0.000 0.839 352 D CB -0.084 40.738 40.800 0.037 0.000 0.962 352 D HN 0.355 nan 8.370 nan 0.000 0.446 353 Q N -0.615 119.223 119.800 0.063 0.000 2.378 353 Q HA -0.063 4.279 4.340 0.004 0.000 0.205 353 Q C 2.219 178.262 176.000 0.072 0.000 0.954 353 Q CA 0.480 56.319 55.803 0.059 0.000 0.901 353 Q CB -0.224 28.537 28.738 0.039 0.000 0.981 353 Q HN 0.397 nan 8.270 nan 0.000 0.483 354 L N 0.213 121.493 121.223 0.096 0.000 2.068 354 L HA 0.025 4.367 4.340 0.004 0.000 0.204 354 L C 2.112 179.052 176.870 0.116 0.000 1.076 354 L CA 1.361 56.269 54.840 0.114 0.000 0.753 354 L CB -0.695 41.450 42.059 0.143 0.000 0.910 354 L HN 0.149 nan 8.230 nan 0.000 0.439 355 F N 1.911 121.873 119.950 0.021 0.000 2.126 355 F HA -0.099 4.430 4.527 0.004 0.000 0.299 355 F C -0.570 175.231 175.800 0.003 0.000 1.096 355 F CA 1.775 59.766 58.000 -0.014 0.000 1.255 355 F CB -1.420 37.562 39.000 -0.029 0.000 0.997 355 F HN 0.205 nan 8.300 nan 0.000 0.479 356 P HA -0.160 nan 4.420 nan 0.000 0.219 356 P C 2.000 179.247 177.300 -0.087 0.000 1.150 356 P CA 1.559 64.628 63.100 -0.052 0.000 0.814 356 P CB -0.183 31.543 31.700 0.043 0.000 0.787 357 L N -0.625 120.576 121.223 -0.038 0.000 2.109 357 L HA -0.065 4.278 4.340 0.004 0.000 0.207 357 L C 2.793 179.674 176.870 0.019 0.000 1.086 357 L CA 1.372 56.217 54.840 0.010 0.000 0.760 357 L CB -1.080 41.002 42.059 0.037 0.000 0.910 357 L HN -0.057 nan 8.230 nan 0.000 0.437 358 A N 0.185 122.951 122.820 -0.091 0.000 1.898 358 A HA -0.221 4.101 4.320 0.004 0.000 0.216 358 A C 2.395 179.864 177.584 -0.192 0.000 1.181 358 A CA 1.717 53.675 52.037 -0.130 0.000 0.620 358 A CB -0.365 18.335 19.000 -0.500 0.000 0.819 358 A HN 0.290 nan 8.150 nan 0.000 0.442 359 K N -0.030 120.094 120.400 -0.460 0.000 2.026 359 K HA -0.200 4.122 4.320 0.004 0.000 0.208 359 K C 1.894 178.454 176.600 -0.067 0.000 1.048 359 K CA 1.759 57.837 56.287 -0.347 0.000 0.929 359 K CB -0.204 32.032 32.500 -0.441 0.000 0.713 359 K HN 0.618 nan 8.250 nan 0.000 0.439 360 E N -0.214 119.975 120.200 -0.019 0.000 2.058 360 E HA -0.216 4.137 4.350 0.004 0.000 0.194 360 E C 1.865 178.527 176.600 0.103 0.000 0.997 360 E CA 1.471 57.903 56.400 0.053 0.000 0.801 360 E CB -0.263 29.469 29.700 0.053 0.000 0.746 360 E HN 0.324 nan 8.360 nan 0.000 0.450 361 F N 1.523 121.486 119.950 0.022 0.000 2.075 361 F HA -0.160 4.370 4.527 0.004 0.000 0.297 361 F C 1.898 177.757 175.800 0.098 0.000 1.113 361 F CA 1.339 59.382 58.000 0.072 0.000 1.218 361 F CB -0.254 38.798 39.000 0.088 0.000 0.984 361 F HN -0.099 nan 8.300 nan 0.000 0.472 362 L N 0.026 121.189 121.223 -0.101 0.000 2.083 362 L HA -0.217 4.126 4.340 0.004 0.000 0.209 362 L C 2.149 179.000 176.870 -0.031 0.000 1.083 362 L CA 1.353 56.142 54.840 -0.085 0.000 0.752 362 L CB -0.860 41.272 42.059 0.121 0.000 0.899 362 L HN 0.112 nan 8.230 nan 0.000 0.433 363 D N -0.212 120.218 120.400 0.051 0.000 2.117 363 D HA -0.186 4.456 4.640 0.004 0.000 0.197 363 D C 2.319 178.644 176.300 0.041 0.000 0.987 363 D CA 1.142 55.252 54.000 0.183 0.000 0.829 363 D CB -0.118 40.881 40.800 0.332 0.000 0.961 363 D HN 0.392 nan 8.370 nan 0.000 0.460 364 Q N -0.758 118.991 119.800 -0.085 0.000 2.084 364 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 364 Q C 2.069 177.833 176.000 -0.393 0.000 0.978 364 Q CA 1.059 56.771 55.803 -0.152 0.000 0.844 364 Q CB -0.254 28.448 28.738 -0.060 0.000 0.898 364 Q HN 0.376 nan 8.270 nan 0.000 0.426 365 Y N 0.070 119.876 120.300 -0.823 0.000 2.114 365 Y HA -0.295 4.257 4.550 0.004 0.000 0.284 365 Y C 1.698 177.075 175.900 -0.871 0.000 1.143 365 Y CA 1.561 58.886 58.100 -1.292 0.000 1.135 365 Y CB -0.492 37.156 38.460 -1.353 0.000 0.980 365 Y HN 0.080 nan 8.280 nan 0.000 0.499 366 Y N -0.153 119.681 120.300 -0.777 0.000 2.352 366 Y HA -0.195 4.357 4.550 0.004 0.000 0.292 366 Y C 2.750 178.381 175.900 -0.448 0.000 1.136 366 Y CA 1.657 59.310 58.100 -0.745 0.000 1.227 366 Y CB -0.419 37.454 38.460 -0.978 0.000 0.991 366 Y HN 0.115 nan 8.280 nan 0.000 0.545 367 S N -0.675 114.925 115.700 -0.166 0.000 2.368 367 S HA -0.216 4.256 4.470 0.004 0.000 0.224 367 S C 2.291 176.774 174.600 -0.196 0.000 1.029 367 S CA 1.299 59.442 58.200 -0.095 0.000 0.988 367 S CB -0.673 62.444 63.200 -0.138 0.000 0.838 367 S HN 0.640 nan 8.310 nan 0.000 0.462 368 S N 2.765 118.283 115.700 -0.303 0.000 2.387 368 S HA -0.130 4.343 4.470 0.004 0.000 0.230 368 S C 1.659 176.103 174.600 -0.259 0.000 1.035 368 S CA 1.389 59.452 58.200 -0.229 0.000 1.014 368 S CB -0.904 62.160 63.200 -0.226 0.000 0.836 368 S HN 0.726 nan 8.310 nan 0.000 0.466 369 I N -2.539 117.760 120.570 -0.452 0.000 3.861 369 I HA 0.407 4.579 4.170 0.004 0.000 0.329 369 I C 0.072 176.067 176.117 -0.203 0.000 1.321 369 I CA -0.521 60.566 61.300 -0.355 0.000 1.126 369 I CB -0.558 37.114 38.000 -0.546 0.000 1.018 369 I HN 0.017 nan 8.210 nan 0.000 0.407 370 K N 2.093 122.406 120.400 -0.145 0.000 3.150 370 K HA -0.142 4.181 4.320 0.004 0.000 0.267 370 K C -0.063 176.530 176.600 -0.013 0.000 1.028 370 K CA 0.296 56.550 56.287 -0.055 0.000 0.753 370 K CB -0.852 31.623 32.500 -0.041 0.000 1.288 370 K HN 0.503 nan 8.250 nan 0.000 0.473 371 R N -0.036 120.473 120.500 0.014 0.000 2.592 371 R HA 0.121 4.463 4.340 0.004 0.000 0.439 371 R C -0.200 176.193 176.300 0.155 0.000 0.995 371 R CA -0.390 55.764 56.100 0.092 0.000 1.141 371 R CB 0.022 30.403 30.300 0.136 0.000 1.495 371 R HN 0.189 nan 8.270 nan 0.000 0.579 372 F N 1.516 121.473 119.950 0.011 0.000 2.578 372 F HA 0.237 4.766 4.527 0.004 0.000 0.376 372 F C 1.485 177.392 175.800 0.179 0.000 1.085 372 F CA 2.000 60.050 58.000 0.084 0.000 1.260 372 F CB 0.675 39.683 39.000 0.013 0.000 1.095 372 F HN 0.532 nan 8.300 nan 0.000 0.573 373 G N 3.054 111.719 108.800 -0.226 0.000 2.205 373 G HA2 -0.313 3.649 3.960 0.004 0.000 0.261 373 G HA3 -0.313 3.649 3.960 0.004 0.000 0.261 373 G C 0.403 175.207 174.900 -0.161 0.000 0.980 373 G CA 0.383 45.300 45.100 -0.304 0.000 0.632 373 G HN 1.207 nan 8.290 nan 0.000 0.533 374 S N -0.336 115.326 115.700 -0.063 0.000 2.587 374 S HA 0.401 4.873 4.470 0.004 0.000 0.260 374 S C 1.418 175.950 174.600 -0.113 0.000 1.353 374 S CA 0.746 58.917 58.200 -0.050 0.000 0.995 374 S CB 1.485 64.695 63.200 0.015 0.000 0.912 374 S HN 0.516 nan 8.310 nan 0.000 0.568 375 K N 0.526 120.880 120.400 -0.077 0.000 2.057 375 K HA -0.091 4.231 4.320 0.004 0.000 0.206 375 K C 2.295 178.834 176.600 -0.101 0.000 1.050 375 K CA 1.175 57.407 56.287 -0.090 0.000 0.935 375 K CB -0.899 31.570 32.500 -0.052 0.000 0.715 375 K HN 0.753 nan 8.250 nan 0.000 0.439 376 A N 0.868 123.655 122.820 -0.056 0.000 1.883 376 A HA -0.256 4.067 4.320 0.004 0.000 0.217 376 A C 2.055 179.503 177.584 -0.227 0.000 1.186 376 A CA 1.910 53.930 52.037 -0.028 0.000 0.624 376 A CB -1.067 18.005 19.000 0.119 0.000 0.822 376 A HN 0.649 nan 8.150 nan 0.000 0.444 377 H N -1.409 117.269 119.070 -0.653 0.000 2.290 377 H HA -0.151 4.407 4.556 0.004 0.000 0.298 377 H C 2.080 177.005 175.328 -0.671 0.000 1.087 377 H CA 1.637 56.916 56.048 -1.283 0.000 1.291 377 H CB -0.083 29.066 29.762 -1.023 0.000 1.369 377 H HN 0.330 nan 8.280 nan 0.000 0.492 378 M N 0.901 120.219 119.600 -0.469 0.000 2.117 378 M HA -0.152 4.331 4.480 0.004 0.000 0.262 378 M C 1.695 177.863 176.300 -0.221 0.000 1.065 378 M CA 1.139 56.202 55.300 -0.396 0.000 1.114 378 M CB -0.783 31.632 32.600 -0.309 0.000 1.361 378 M HN 0.358 nan 8.290 nan 0.000 0.408 379 D N -0.281 120.022 120.400 -0.161 0.000 2.117 379 D HA -0.157 4.485 4.640 0.004 0.000 0.197 379 D C 2.102 178.371 176.300 -0.051 0.000 0.987 379 D CA 1.103 55.053 54.000 -0.083 0.000 0.829 379 D CB -0.298 40.473 40.800 -0.048 0.000 0.961 379 D HN 0.158 nan 8.370 nan 0.000 0.460 380 R N 0.830 121.295 120.500 -0.059 0.000 2.081 380 R HA -0.020 4.323 4.340 0.004 0.000 0.235 380 R C 2.339 178.650 176.300 0.017 0.000 1.131 380 R CA 0.928 57.041 56.100 0.021 0.000 0.960 380 R CB -0.833 29.526 30.300 0.098 0.000 0.856 380 R HN 0.186 nan 8.270 nan 0.000 0.436 381 L N 0.120 121.325 121.223 -0.031 0.000 2.046 381 L HA -0.149 4.193 4.340 0.004 0.000 0.208 381 L C 2.570 179.505 176.870 0.107 0.000 1.077 381 L CA 1.961 56.819 54.840 0.029 0.000 0.747 381 L CB -0.553 41.483 42.059 -0.038 0.000 0.896 381 L HN 0.417 nan 8.230 nan 0.000 0.432 382 E N 0.248 120.455 120.200 0.012 0.000 2.077 382 E HA -0.291 4.062 4.350 0.004 0.000 0.193 382 E C 2.075 178.680 176.600 0.008 0.000 0.989 382 E CA 1.405 57.800 56.400 -0.009 0.000 0.800 382 E CB 0.059 29.731 29.700 -0.047 0.000 0.746 382 E HN 0.436 nan 8.360 nan 0.000 0.452 383 E N -0.093 120.117 120.200 0.017 0.000 2.058 383 E HA -0.197 4.156 4.350 0.004 0.000 0.194 383 E C 2.108 178.737 176.600 0.049 0.000 0.997 383 E CA 1.627 58.046 56.400 0.031 0.000 0.801 383 E CB 0.076 29.803 29.700 0.044 0.000 0.746 383 E HN 0.158 nan 8.360 nan 0.000 0.450 384 V N 1.716 121.660 119.914 0.051 0.000 2.343 384 V HA -0.291 3.831 4.120 0.004 0.000 0.247 384 V C 2.362 178.513 176.094 0.094 0.000 1.051 384 V CA 2.128 64.428 62.300 -0.001 0.000 1.036 384 V CB -0.927 30.767 31.823 -0.216 0.000 0.654 384 V HN 0.441 nan 8.190 nan 0.000 0.451 385 N N 0.177 119.005 118.700 0.213 0.000 2.018 385 N HA -0.266 4.476 4.740 0.004 0.000 0.196 385 N C 1.965 177.432 175.510 -0.073 0.000 1.043 385 N CA 1.733 54.768 53.050 -0.024 0.000 0.856 385 N CB -0.084 38.185 38.487 -0.363 0.000 1.042 385 N HN 0.459 nan 8.380 nan 0.000 0.423 386 K N 0.593 120.964 120.400 -0.048 0.000 2.103 386 K HA -0.192 4.130 4.320 0.004 0.000 0.207 386 K C 2.014 178.618 176.600 0.007 0.000 1.048 386 K CA 1.286 57.553 56.287 -0.034 0.000 0.930 386 K CB -0.138 32.349 32.500 -0.021 0.000 0.716 386 K HN 0.363 nan 8.250 nan 0.000 0.444 387 E N 0.817 121.044 120.200 0.044 0.000 2.072 387 E HA -0.159 4.194 4.350 0.004 0.000 0.191 387 E C 1.989 178.647 176.600 0.096 0.000 0.985 387 E CA 0.866 57.314 56.400 0.081 0.000 0.801 387 E CB 0.047 29.827 29.700 0.133 0.000 0.750 387 E HN 0.244 nan 8.360 nan 0.000 0.452 388 I N 1.402 122.037 120.570 0.109 0.000 2.142 388 I HA -0.294 3.878 4.170 0.004 0.000 0.240 388 I C 2.547 178.701 176.117 0.062 0.000 1.078 388 I CA 1.652 63.027 61.300 0.125 0.000 1.343 388 I CB -0.508 37.593 38.000 0.170 0.000 1.046 388 I HN 0.222 nan 8.210 nan 0.000 0.405 389 E N 0.467 120.675 120.200 0.013 0.000 2.110 389 E HA -0.241 4.111 4.350 0.004 0.000 0.193 389 E C 2.166 178.768 176.600 0.003 0.000 0.988 389 E CA 1.707 58.100 56.400 -0.011 0.000 0.804 389 E CB -0.356 29.311 29.700 -0.054 0.000 0.745 389 E HN 0.351 nan 8.360 nan 0.000 0.458 390 S N 0.312 116.019 115.700 0.010 0.000 2.377 390 S HA -0.088 4.384 4.470 0.004 0.000 0.223 390 S C 2.090 176.704 174.600 0.023 0.000 1.030 390 S CA 1.589 59.797 58.200 0.014 0.000 0.970 390 S CB -0.305 62.904 63.200 0.015 0.000 0.830 390 S HN 0.559 nan 8.310 nan 0.000 0.473 391 T N -3.099 111.478 114.554 0.038 0.000 3.040 391 T HA 0.398 4.750 4.350 0.004 0.000 0.266 391 T C 0.672 175.397 174.700 0.042 0.000 1.005 391 T CA 0.753 62.876 62.100 0.038 0.000 0.906 391 T CB 0.067 68.961 68.868 0.045 0.000 1.082 391 T HN 0.274 nan 8.240 nan 0.000 0.531 392 S N -0.464 115.268 115.700 0.053 0.000 2.929 392 S HA -0.159 4.313 4.470 0.004 0.000 0.271 392 S C 0.339 174.986 174.600 0.079 0.000 1.295 392 S CA 1.507 59.740 58.200 0.056 0.000 1.277 392 S CB -2.018 61.202 63.200 0.034 0.000 1.557 392 S HN 1.024 nan 8.310 nan 0.000 0.666 393 T N -0.918 113.699 114.554 0.106 0.000 2.630 393 T HA 0.681 5.033 4.350 0.004 0.000 0.300 393 T C -2.083 172.769 174.700 0.253 0.000 1.261 393 T CA 0.048 62.228 62.100 0.133 0.000 1.060 393 T CB 1.370 70.241 68.868 0.005 0.000 1.670 393 T HN 0.852 nan 8.240 nan 0.000 0.473 394 Y N -0.546 119.760 120.300 0.011 0.000 2.702 394 Y HA 0.755 5.307 4.550 0.004 0.000 0.336 394 Y C -1.691 174.222 175.900 0.021 0.000 1.203 394 Y CA -1.248 56.870 58.100 0.030 0.000 1.072 394 Y CB 0.856 39.353 38.460 0.061 0.000 1.327 394 Y HN 0.399 nan 8.280 nan 0.000 0.456 395 Q N 2.656 122.500 119.800 0.073 0.000 2.282 395 Q HA 0.502 4.844 4.340 0.004 0.000 0.260 395 Q C -0.840 175.211 176.000 0.085 0.000 0.964 395 Q CA -0.774 55.020 55.803 -0.016 0.000 0.880 395 Q CB 2.655 31.415 28.738 0.037 0.000 1.286 395 Q HN 0.813 nan 8.270 nan 0.000 0.445 396 L N 2.000 123.230 121.223 0.012 0.000 2.395 396 L HA 0.256 4.599 4.340 0.004 0.000 0.269 396 L C 0.794 177.698 176.870 0.057 0.000 1.133 396 L CA -0.530 54.362 54.840 0.087 0.000 0.812 396 L CB 0.356 42.433 42.059 0.030 0.000 1.125 396 L HN 0.194 nan 8.230 nan 0.000 0.452 397 K N 1.351 121.781 120.400 0.050 0.000 2.168 397 K HA 0.060 4.382 4.320 0.004 0.000 0.258 397 K C 0.472 177.052 176.600 -0.033 0.000 1.010 397 K CA -0.362 55.931 56.287 0.010 0.000 0.929 397 K CB 0.728 33.227 32.500 -0.002 0.000 0.998 397 K HN 0.449 nan 8.250 nan 0.000 0.479 398 D N 0.699 121.082 120.400 -0.029 0.000 2.116 398 D HA -0.173 4.469 4.640 0.004 0.000 0.193 398 D C 1.672 177.940 176.300 -0.053 0.000 0.998 398 D CA 2.253 56.227 54.000 -0.043 0.000 0.836 398 D CB -0.324 40.460 40.800 -0.026 0.000 0.951 398 D HN 0.742 nan 8.370 nan 0.000 0.449 399 T N -0.834 113.687 114.554 -0.055 0.000 2.720 399 T HA -0.175 4.177 4.350 0.004 0.000 0.268 399 T C 1.798 176.416 174.700 -0.137 0.000 1.037 399 T CA 1.343 63.414 62.100 -0.048 0.000 1.144 399 T CB -0.462 68.400 68.868 -0.010 0.000 0.864 399 T HN 0.248 nan 8.240 nan 0.000 0.444 400 E N 0.826 120.837 120.200 -0.314 0.000 2.106 400 E HA 0.022 4.374 4.350 0.004 0.000 0.192 400 E C 2.101 178.746 176.600 0.075 0.000 0.984 400 E CA 0.806 57.032 56.400 -0.289 0.000 0.806 400 E CB -0.293 29.309 29.700 -0.163 0.000 0.750 400 E HN 0.311 nan 8.360 nan 0.000 0.458 401 L N 1.036 122.240 121.223 -0.033 0.000 2.017 401 L HA -0.161 4.181 4.340 0.004 0.000 0.208 401 L C 2.054 178.886 176.870 -0.063 0.000 1.073 401 L CA 1.537 56.310 54.840 -0.112 0.000 0.745 401 L CB -0.187 41.762 42.059 -0.184 0.000 0.894 401 L HN 0.105 nan 8.230 nan 0.000 0.432 402 I N -1.721 118.843 120.570 -0.011 0.000 2.179 402 I HA -0.349 3.823 4.170 0.004 0.000 0.242 402 I C 2.389 178.594 176.117 0.146 0.000 1.088 402 I CA 1.771 63.087 61.300 0.027 0.000 1.357 402 I CB -0.509 37.507 38.000 0.027 0.000 1.051 402 I HN 0.361 nan 8.210 nan 0.000 0.409 403 Y N 1.658 122.032 120.300 0.124 0.000 2.181 403 Y HA -0.199 4.353 4.550 0.004 0.000 0.288 403 Y C 2.379 178.476 175.900 0.329 0.000 1.146 403 Y CA 1.675 59.937 58.100 0.271 0.000 1.164 403 Y CB -0.812 37.809 38.460 0.268 0.000 0.982 403 Y HN 0.086 nan 8.280 nan 0.000 0.515 404 G N -0.042 108.944 108.800 0.310 0.000 2.421 404 G HA2 -0.286 3.676 3.960 0.004 0.000 0.216 404 G HA3 -0.286 3.676 3.960 0.004 0.000 0.216 404 G C 1.816 176.683 174.900 -0.056 0.000 1.171 404 G CA 1.125 46.306 45.100 0.135 0.000 0.775 404 G HN 0.625 nan 8.290 nan 0.000 0.543 405 A N 0.768 123.542 122.820 -0.076 0.000 1.902 405 A HA 0.001 4.324 4.320 0.004 0.000 0.217 405 A C 2.304 179.913 177.584 0.042 0.000 1.181 405 A CA 1.953 53.934 52.037 -0.093 0.000 0.623 405 A CB -0.369 18.588 19.000 -0.072 0.000 0.818 405 A HN 0.370 nan 8.150 nan 0.000 0.443 406 K N -1.375 119.099 120.400 0.123 0.000 2.097 406 K HA -0.180 4.142 4.320 0.004 0.000 0.206 406 K C 1.890 178.558 176.600 0.112 0.000 1.049 406 K CA 1.749 58.187 56.287 0.252 0.000 0.933 406 K CB -0.283 32.392 32.500 0.291 0.000 0.717 406 K HN 0.652 nan 8.250 nan 0.000 0.442 407 H N -0.236 118.760 119.070 -0.123 0.000 2.436 407 H HA 0.084 4.642 4.556 0.004 0.000 0.294 407 H C 1.877 177.071 175.328 -0.223 0.000 1.048 407 H CA 1.031 56.905 56.048 -0.290 0.000 1.353 407 H CB -0.024 29.472 29.762 -0.444 0.000 1.414 407 H HN 0.228 nan 8.280 nan 0.000 0.536 408 A N 0.457 123.178 122.820 -0.165 0.000 1.933 408 A HA -0.208 4.114 4.320 0.004 0.000 0.218 408 A C 2.036 179.589 177.584 -0.052 0.000 1.175 408 A CA 1.516 53.334 52.037 -0.364 0.000 0.628 408 A CB -0.908 17.466 19.000 -1.044 0.000 0.814 408 A HN 0.593 nan 8.150 nan 0.000 0.444 409 W N 0.814 122.078 121.300 -0.060 0.000 2.378 409 W HA -0.094 4.568 4.660 0.004 0.000 0.313 409 W C 2.357 178.817 176.519 -0.098 0.000 1.197 409 W CA 1.441 58.809 57.345 0.038 0.000 1.304 409 W CB -0.770 28.714 29.460 0.040 0.000 1.148 409 W HN 0.357 nan 8.180 nan 0.000 0.494 410 R N 0.327 120.720 120.500 -0.178 0.000 2.117 410 R HA -0.201 4.141 4.340 0.004 0.000 0.243 410 R C 1.513 177.606 176.300 -0.344 0.000 1.143 410 R CA 1.901 57.636 56.100 -0.607 0.000 0.968 410 R CB -0.557 28.936 30.300 -1.346 0.000 0.863 410 R HN 0.126 nan 8.270 nan 0.000 0.444 411 N N 0.143 118.713 118.700 -0.216 0.000 2.398 411 N HA 0.019 4.761 4.740 0.004 0.000 0.188 411 N C -0.401 175.062 175.510 -0.078 0.000 1.122 411 N CA 0.577 53.541 53.050 -0.143 0.000 0.866 411 N CB 0.561 38.979 38.487 -0.115 0.000 0.970 411 N HN 0.153 nan 8.380 nan 0.000 0.462 412 A N 1.196 124.019 122.820 0.006 0.000 2.545 412 A HA 0.163 4.485 4.320 0.004 0.000 0.297 412 A C 1.427 179.006 177.584 -0.009 0.000 1.340 412 A CA -0.228 51.826 52.037 0.028 0.000 1.016 412 A CB -0.194 18.890 19.000 0.140 0.000 1.122 412 A HN 0.272 nan 8.150 nan 0.000 0.537 413 S N 2.681 118.335 115.700 -0.077 0.000 2.469 413 S HA -0.150 4.322 4.470 0.004 0.000 0.238 413 S C 1.438 175.999 174.600 -0.065 0.000 0.998 413 S CA 1.068 59.224 58.200 -0.073 0.000 0.957 413 S CB -0.204 62.918 63.200 -0.130 0.000 0.764 413 S HN 0.758 nan 8.310 nan 0.000 0.514 414 R N -0.367 120.063 120.500 -0.116 0.000 2.317 414 R HA 0.259 4.602 4.340 0.004 0.000 0.208 414 R C 0.142 176.463 176.300 0.036 0.000 0.914 414 R CA 0.018 56.065 56.100 -0.088 0.000 1.060 414 R CB -0.140 29.893 30.300 -0.445 0.000 1.015 414 R HN 0.428 nan 8.270 nan 0.000 0.498 415 C N 0.692 120.001 119.300 0.016 0.000 2.265 415 C HA 0.221 4.683 4.460 0.004 0.000 0.332 415 C C 1.871 176.836 174.990 -0.041 0.000 1.248 415 C CA -0.658 58.395 59.018 0.059 0.000 1.727 415 C CB 0.497 28.345 27.740 0.181 0.000 2.348 415 C HN 0.271 nan 8.230 nan 0.000 0.519 416 V N 6.023 125.862 119.914 -0.124 0.000 3.461 416 V HA 0.188 4.310 4.120 0.004 0.000 0.267 416 V C 1.795 177.921 176.094 0.054 0.000 1.186 416 V CA 2.127 64.248 62.300 -0.299 0.000 1.154 416 V CB -0.144 31.520 31.823 -0.265 0.000 0.802 416 V HN 1.074 nan 8.190 nan 0.000 0.474 417 G N -0.737 108.130 108.800 0.113 0.000 3.371 417 G HA2 0.039 4.001 3.960 0.004 0.000 0.248 417 G HA3 0.039 4.001 3.960 0.004 0.000 0.248 417 G C 1.261 176.202 174.900 0.069 0.000 1.161 417 G CA -0.320 44.859 45.100 0.131 0.000 0.796 417 G HN 0.430 nan 8.290 nan 0.000 0.539 418 R N -0.155 120.336 120.500 -0.015 0.000 2.293 418 R HA 0.071 4.413 4.340 0.004 0.000 0.219 418 R C 2.052 177.838 176.300 -0.858 0.000 1.091 418 R CA 0.283 56.086 56.100 -0.494 0.000 1.004 418 R CB -0.202 29.922 30.300 -0.293 0.000 0.865 418 R HN 0.461 nan 8.270 nan 0.000 0.469 419 I N 0.973 121.152 120.570 -0.651 0.000 2.530 419 I HA -0.261 3.912 4.170 0.004 0.000 0.257 419 I C 1.248 177.169 176.117 -0.327 0.000 1.179 419 I CA 1.335 62.346 61.300 -0.480 0.000 1.440 419 I CB 0.146 38.099 38.000 -0.079 0.000 1.087 419 I HN 0.208 nan 8.210 nan 0.000 0.440 420 Q N 0.516 120.079 119.800 -0.395 0.000 2.360 420 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 420 Q C 1.597 177.085 176.000 -0.853 0.000 0.915 420 Q CA 0.346 55.916 55.803 -0.389 0.000 0.943 420 Q CB -0.176 28.512 28.738 -0.083 0.000 1.064 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 1.325 121.829 121.300 -1.327 0.000 2.305 421 W HA -0.237 4.426 4.660 0.004 0.000 0.308 421 W C 1.368 177.561 176.519 -0.544 0.000 1.226 421 W CA 1.631 58.108 57.345 -1.447 0.000 1.253 421 W CB -1.280 27.506 29.460 -1.124 0.000 1.146 421 W HN 0.168 nan 8.180 nan 0.000 0.507 422 S N 0.953 115.720 115.700 -1.555 0.000 2.515 422 S HA -0.049 4.424 4.470 0.004 0.000 0.231 422 S C 1.339 175.636 174.600 -0.505 0.000 0.987 422 S CA 0.874 58.309 58.200 -1.276 0.000 0.936 422 S CB -0.471 61.843 63.200 -1.475 0.000 0.766 422 S HN 0.395 nan 8.310 nan 0.000 0.528 423 K N 0.796 121.010 120.400 -0.309 0.000 2.410 423 K HA 0.338 4.660 4.320 0.004 0.000 0.200 423 K C -0.242 176.394 176.600 0.060 0.000 1.023 423 K CA -0.371 55.865 56.287 -0.086 0.000 1.149 423 K CB 0.039 32.526 32.500 -0.022 0.000 0.859 423 K HN 0.280 nan 8.250 nan 0.000 0.514 424 L N 2.049 123.347 121.223 0.124 0.000 2.462 424 L HA 0.027 4.369 4.340 0.004 0.000 0.272 424 L C -0.132 176.722 176.870 -0.026 0.000 1.166 424 L CA 0.212 55.147 54.840 0.158 0.000 0.880 424 L CB 0.536 42.764 42.059 0.283 0.000 1.142 424 L HN 0.048 nan 8.230 nan 0.000 0.473 425 Q N 3.825 123.555 119.800 -0.117 0.000 2.296 425 Q HA 0.429 4.771 4.340 0.004 0.000 0.257 425 Q C -1.423 174.225 176.000 -0.585 0.000 0.942 425 Q CA -0.246 55.332 55.803 -0.374 0.000 0.939 425 Q CB 1.105 29.559 28.738 -0.473 0.000 1.198 425 Q HN 0.540 nan 8.270 nan 0.000 0.429 426 V N 6.042 125.636 119.914 -0.533 0.000 2.350 426 V HA 0.400 4.522 4.120 0.004 0.000 0.276 426 V C -0.698 175.067 176.094 -0.547 0.000 1.028 426 V CA -0.539 61.493 62.300 -0.446 0.000 0.860 426 V CB 0.336 32.019 31.823 -0.232 0.000 0.990 426 V HN 0.641 nan 8.190 nan 0.000 0.453 427 F N 2.745 122.565 119.950 -0.217 0.000 2.385 427 F HA 0.380 4.910 4.527 0.004 0.000 0.360 427 F C 0.467 176.105 175.800 -0.270 0.000 1.122 427 F CA -1.164 56.708 58.000 -0.214 0.000 1.090 427 F CB 1.051 39.935 39.000 -0.193 0.000 1.150 427 F HN 0.431 nan 8.300 nan 0.000 0.472 428 D N 3.205 123.578 120.400 -0.045 0.000 2.365 428 D HA 0.390 5.032 4.640 0.004 0.000 0.237 428 D C 0.083 176.220 176.300 -0.271 0.000 1.190 428 D CA 0.026 53.924 54.000 -0.170 0.000 0.867 428 D CB 1.144 41.885 40.800 -0.099 0.000 1.050 428 D HN 0.602 nan 8.370 nan 0.000 0.491 429 A N 4.575 127.046 122.820 -0.582 0.000 2.713 429 A HA 0.172 4.494 4.320 0.004 0.000 0.296 429 A C 1.539 178.829 177.584 -0.490 0.000 1.255 429 A CA -0.404 51.029 52.037 -1.006 0.000 0.955 429 A CB -0.011 17.831 19.000 -1.930 0.000 1.149 429 A HN 0.545 nan 8.150 nan 0.000 0.538 430 R N 0.478 120.816 120.500 -0.269 0.000 2.316 430 R HA -0.071 4.271 4.340 0.004 0.000 0.202 430 R C 0.647 176.894 176.300 -0.087 0.000 1.029 430 R CA 1.175 57.182 56.100 -0.156 0.000 1.018 430 R CB 0.064 30.319 30.300 -0.076 0.000 0.888 430 R HN 0.666 nan 8.270 nan 0.000 0.471 431 D N -0.884 119.501 120.400 -0.025 0.000 2.339 431 D HA -0.055 4.587 4.640 0.004 0.000 0.217 431 D C 0.309 176.691 176.300 0.138 0.000 1.050 431 D CA -0.280 53.758 54.000 0.064 0.000 0.856 431 D CB -0.462 40.400 40.800 0.103 0.000 0.922 431 D HN -0.012 nan 8.370 nan 0.000 0.518 432 C N 1.512 120.897 119.300 0.141 0.000 2.653 432 C HA 0.433 4.895 4.460 0.004 0.000 0.421 432 C C 1.858 177.042 174.990 0.323 0.000 1.334 432 C CA 0.792 59.992 59.018 0.303 0.000 1.885 432 C CB -0.134 27.849 27.740 0.405 0.000 2.645 432 C HN 0.565 nan 8.230 nan 0.000 0.601 433 T N 0.589 115.364 114.554 0.370 0.000 2.969 433 T HA 0.254 4.606 4.350 0.004 0.000 0.258 433 T C 0.392 175.272 174.700 0.299 0.000 0.962 433 T CA 0.615 62.951 62.100 0.393 0.000 0.903 433 T CB -0.122 68.890 68.868 0.240 0.000 1.177 433 T HN 0.869 nan 8.240 nan 0.000 0.511 434 T N -1.696 113.010 114.554 0.254 0.000 2.887 434 T HA 0.813 5.165 4.350 0.004 0.000 0.292 434 T C 1.452 176.231 174.700 0.132 0.000 1.087 434 T CA -0.235 61.959 62.100 0.157 0.000 1.009 434 T CB 1.491 70.466 68.868 0.178 0.000 1.203 434 T HN 0.079 nan 8.240 nan 0.000 0.518 435 A N -0.005 122.872 122.820 0.095 0.000 1.933 435 A HA -0.045 4.278 4.320 0.004 0.000 0.218 435 A C 2.005 179.526 177.584 -0.105 0.000 1.175 435 A CA 1.797 53.860 52.037 0.043 0.000 0.628 435 A CB -1.456 17.656 19.000 0.186 0.000 0.814 435 A HN 1.003 nan 8.150 nan 0.000 0.444 436 H N -0.769 118.326 119.070 0.041 0.000 2.387 436 H HA -0.002 4.556 4.556 0.004 0.000 0.299 436 H C 2.366 177.676 175.328 -0.029 0.000 1.090 436 H CA 1.568 57.581 56.048 -0.058 0.000 1.332 436 H CB -0.251 29.595 29.762 0.139 0.000 1.386 436 H HN 0.481 nan 8.280 nan 0.000 0.516 437 G N -0.068 108.843 108.800 0.186 0.000 2.418 437 G HA2 -0.257 3.705 3.960 0.004 0.000 0.217 437 G HA3 -0.257 3.705 3.960 0.004 0.000 0.217 437 G C 1.617 176.678 174.900 0.268 0.000 1.158 437 G CA 0.937 46.166 45.100 0.215 0.000 0.771 437 G HN 0.288 nan 8.290 nan 0.000 0.545 438 M N -0.490 119.198 119.600 0.147 0.000 2.117 438 M HA 0.033 4.515 4.480 0.004 0.000 0.262 438 M C 2.302 178.641 176.300 0.065 0.000 1.065 438 M CA 1.308 56.629 55.300 0.035 0.000 1.114 438 M CB -0.443 31.946 32.600 -0.351 0.000 1.361 438 M HN 0.301 nan 8.290 nan 0.000 0.408 439 F N 1.269 120.997 119.950 -0.371 0.000 2.091 439 F HA -0.335 4.195 4.527 0.004 0.000 0.299 439 F C 2.145 177.841 175.800 -0.173 0.000 1.103 439 F CA 2.036 59.759 58.000 -0.463 0.000 1.228 439 F CB -0.230 38.122 39.000 -1.080 0.000 0.984 439 F HN 0.183 nan 8.300 nan 0.000 0.477 440 N N -0.517 118.049 118.700 -0.224 0.000 2.084 440 N HA -0.255 4.488 4.740 0.004 0.000 0.190 440 N C 1.785 177.152 175.510 -0.239 0.000 1.030 440 N CA 1.997 54.863 53.050 -0.306 0.000 0.849 440 N CB -0.710 37.668 38.487 -0.182 0.000 1.012 440 N HN 0.477 nan 8.380 nan 0.000 0.423 441 Y N 0.380 120.646 120.300 -0.057 0.000 2.165 441 Y HA -0.098 4.455 4.550 0.004 0.000 0.286 441 Y C 2.135 178.003 175.900 -0.053 0.000 1.155 441 Y CA 1.200 59.285 58.100 -0.024 0.000 1.164 441 Y CB -0.100 38.467 38.460 0.177 0.000 0.978 441 Y HN 0.127 nan 8.280 nan 0.000 0.513 442 I N -1.611 119.053 120.570 0.158 0.000 2.315 442 I HA -0.342 3.830 4.170 0.004 0.000 0.248 442 I C 2.304 178.364 176.117 -0.095 0.000 1.117 442 I CA 0.795 62.120 61.300 0.041 0.000 1.404 442 I CB -0.502 37.520 38.000 0.036 0.000 1.071 442 I HN 0.318 nan 8.210 nan 0.000 0.419 443 C N 0.876 120.009 119.300 -0.279 0.000 2.429 443 C HA -0.144 4.318 4.460 0.004 0.000 0.277 443 C C 2.635 177.533 174.990 -0.154 0.000 1.262 443 C CA 0.912 59.754 59.018 -0.293 0.000 1.733 443 C CB -1.386 26.047 27.740 -0.511 0.000 2.010 443 C HN 0.553 nan 8.230 nan 0.000 0.483 444 N N -0.152 118.442 118.700 -0.177 0.000 2.166 444 N HA -0.141 4.601 4.740 0.004 0.000 0.186 444 N C 1.437 176.867 175.510 -0.133 0.000 1.019 444 N CA 1.435 54.376 53.050 -0.182 0.000 0.856 444 N CB -0.824 37.483 38.487 -0.300 0.000 0.993 444 N HN 0.776 nan 8.380 nan 0.000 0.426 445 H N 0.320 119.258 119.070 -0.220 0.000 2.293 445 H HA 0.000 4.558 4.556 0.004 0.000 0.300 445 H C 1.834 177.213 175.328 0.085 0.000 1.082 445 H CA 1.450 57.452 56.048 -0.077 0.000 1.308 445 H CB 0.118 29.882 29.762 0.003 0.000 1.375 445 H HN -0.108 nan 8.280 nan 0.000 0.495 446 V N 1.032 121.106 119.914 0.267 0.000 2.332 446 V HA -0.257 3.865 4.120 0.004 0.000 0.248 446 V C 2.499 178.682 176.094 0.148 0.000 1.055 446 V CA 2.264 64.674 62.300 0.185 0.000 1.038 446 V CB -0.531 31.316 31.823 0.040 0.000 0.651 446 V HN 0.415 nan 8.190 nan 0.000 0.450 447 K N -0.967 119.489 120.400 0.093 0.000 2.057 447 K HA -0.223 4.099 4.320 0.004 0.000 0.206 447 K C 2.259 178.920 176.600 0.102 0.000 1.050 447 K CA 1.810 58.138 56.287 0.068 0.000 0.935 447 K CB -0.337 32.179 32.500 0.025 0.000 0.715 447 K HN 0.533 nan 8.250 nan 0.000 0.439 448 Y N 0.686 121.009 120.300 0.038 0.000 2.145 448 Y HA -0.211 4.342 4.550 0.004 0.000 0.286 448 Y C 1.958 177.929 175.900 0.119 0.000 1.145 448 Y CA 1.793 59.944 58.100 0.085 0.000 1.148 448 Y CB -0.382 38.163 38.460 0.143 0.000 0.981 448 Y HN 0.144 nan 8.280 nan 0.000 0.507 449 A N -0.694 122.290 122.820 0.272 0.000 1.898 449 A HA -0.155 4.168 4.320 0.004 0.000 0.216 449 A C 2.197 179.842 177.584 0.102 0.000 1.181 449 A CA 2.182 54.342 52.037 0.205 0.000 0.620 449 A CB -1.288 17.905 19.000 0.322 0.000 0.819 449 A HN 0.522 nan 8.150 nan 0.000 0.442 450 T N -0.206 114.409 114.554 0.101 0.000 2.737 450 T HA -0.114 4.239 4.350 0.004 0.000 0.265 450 T C 1.085 175.790 174.700 0.009 0.000 1.038 450 T CA 1.311 63.456 62.100 0.076 0.000 1.144 450 T CB -0.428 68.484 68.868 0.074 0.000 0.866 450 T HN 0.652 nan 8.240 nan 0.000 0.434 451 N N 1.208 119.883 118.700 -0.041 0.000 2.714 451 N HA -0.229 4.514 4.740 0.004 0.000 0.252 451 N C -0.238 175.243 175.510 -0.049 0.000 1.014 451 N CA 0.715 53.714 53.050 -0.086 0.000 0.735 451 N CB -1.558 36.832 38.487 -0.161 0.000 0.924 451 N HN 0.579 nan 8.380 nan 0.000 0.540 452 K N -2.250 118.135 120.400 -0.025 0.000 3.048 452 K HA -0.247 4.075 4.320 0.004 0.000 0.274 452 K C 1.085 177.669 176.600 -0.027 0.000 1.098 452 K CA 1.121 57.395 56.287 -0.022 0.000 0.807 452 K CB -1.680 30.803 32.500 -0.028 0.000 1.217 452 K HN 0.966 nan 8.250 nan 0.000 0.477 453 G N 0.479 109.270 108.800 -0.015 0.000 2.278 453 G HA2 -0.301 3.661 3.960 0.004 0.000 0.210 453 G HA3 -0.301 3.661 3.960 0.004 0.000 0.210 453 G C -0.113 174.773 174.900 -0.024 0.000 1.000 453 G CA 0.067 45.158 45.100 -0.016 0.000 0.635 453 G HN 0.438 nan 8.290 nan 0.000 0.495 454 N N 1.411 120.083 118.700 -0.047 0.000 3.124 454 N HA 0.409 5.151 4.740 0.004 0.000 0.284 454 N C 0.186 175.661 175.510 -0.059 0.000 1.209 454 N CA -0.679 52.323 53.050 -0.079 0.000 1.149 454 N CB -0.136 38.301 38.487 -0.084 0.000 1.434 454 N HN 0.137 nan 8.380 nan 0.000 0.529 455 L N 2.356 123.575 121.223 -0.007 0.000 2.559 455 L HA -0.000 4.342 4.340 0.004 0.000 0.282 455 L C 0.664 177.652 176.870 0.198 0.000 1.232 455 L CA 1.131 56.049 54.840 0.130 0.000 0.885 455 L CB 0.119 42.361 42.059 0.304 0.000 1.131 455 L HN 0.382 nan 8.230 nan 0.000 0.498 456 R N 1.212 121.839 120.500 0.211 0.000 2.561 456 R HA 0.445 4.788 4.340 0.004 0.000 0.297 456 R C -0.424 176.053 176.300 0.295 0.000 0.969 456 R CA -0.675 55.575 56.100 0.251 0.000 0.879 456 R CB 1.749 32.060 30.300 0.018 0.000 1.178 456 R HN 0.734 nan 8.270 nan 0.000 0.445 457 S N 1.497 117.373 115.700 0.293 0.000 2.562 457 S HA 0.579 5.051 4.470 0.004 0.000 0.281 457 S C 0.008 174.653 174.600 0.074 0.000 1.333 457 S CA -0.444 57.812 58.200 0.093 0.000 1.052 457 S CB 1.371 64.568 63.200 -0.005 0.000 0.884 457 S HN 0.726 nan 8.310 nan 0.000 0.506 458 A N 2.625 125.435 122.820 -0.016 0.000 2.612 458 A HA 0.812 5.134 4.320 0.004 0.000 0.293 458 A C -1.148 176.385 177.584 -0.085 0.000 1.075 458 A CA -0.864 51.085 52.037 -0.147 0.000 0.680 458 A CB 1.251 20.122 19.000 -0.215 0.000 1.279 458 A HN 1.250 nan 8.150 nan 0.000 0.411 459 I N 0.303 120.813 120.570 -0.100 0.000 2.722 459 I HA 0.655 4.827 4.170 0.004 0.000 0.295 459 I C -1.165 175.019 176.117 0.112 0.000 1.161 459 I CA -0.104 61.277 61.300 0.135 0.000 1.032 459 I CB 2.424 40.482 38.000 0.097 0.000 1.244 459 I HN 0.604 nan 8.210 nan 0.000 0.421 460 T N 7.789 122.472 114.554 0.215 0.000 2.792 460 T HA 0.583 4.936 4.350 0.004 0.000 0.280 460 T C -0.446 174.070 174.700 -0.308 0.000 0.990 460 T CA -0.256 61.832 62.100 -0.019 0.000 0.960 460 T CB 0.995 69.877 68.868 0.024 0.000 0.939 460 T HN 0.300 nan 8.240 nan 0.000 0.439 461 I N 4.016 124.304 120.570 -0.470 0.000 2.382 461 I HA 0.422 4.594 4.170 0.004 0.000 0.285 461 I C -0.577 175.207 176.117 -0.555 0.000 1.007 461 I CA -0.712 60.328 61.300 -0.433 0.000 1.142 461 I CB 0.839 38.575 38.000 -0.439 0.000 1.289 461 I HN 0.462 nan 8.210 nan 0.000 0.453 462 F N 6.386 126.265 119.950 -0.120 0.000 2.368 462 F HA 0.442 4.972 4.527 0.004 0.000 0.315 462 F C -1.886 173.778 175.800 -0.225 0.000 1.145 462 F CA -2.411 55.435 58.000 -0.256 0.000 1.095 462 F CB -0.131 38.752 39.000 -0.195 0.000 1.286 462 F HN 0.222 nan 8.300 nan 0.000 0.530 463 P HA -0.044 nan 4.420 nan 0.000 0.263 463 P C -0.835 176.385 177.300 -0.134 0.000 1.175 463 P CA 0.020 62.931 63.100 -0.315 0.000 0.761 463 P CB 0.181 31.488 31.700 -0.655 0.000 0.794 464 Q N 3.443 123.128 119.800 -0.192 0.000 2.584 464 Q HA 0.083 4.425 4.340 0.004 0.000 0.235 464 Q C 0.203 176.073 176.000 -0.216 0.000 1.079 464 Q CA -0.435 55.062 55.803 -0.510 0.000 0.977 464 Q CB 0.636 28.767 28.738 -1.012 0.000 1.293 464 Q HN 0.347 nan 8.270 nan 0.000 0.553 465 R N 0.126 120.497 120.500 -0.215 0.000 2.543 465 R HA 0.067 4.409 4.340 0.004 0.000 0.277 465 R C 0.233 176.490 176.300 -0.072 0.000 1.074 465 R CA 0.800 56.860 56.100 -0.068 0.000 1.076 465 R CB 0.656 30.916 30.300 -0.067 0.000 0.993 465 R HN 0.954 nan 8.270 nan 0.000 0.459 466 T N -0.763 113.797 114.554 0.009 0.000 3.571 466 T HA 0.014 4.366 4.350 0.004 0.000 0.217 466 T C 0.858 175.574 174.700 0.027 0.000 0.925 466 T CA 0.283 62.385 62.100 0.002 0.000 1.376 466 T CB -0.261 68.613 68.868 0.009 0.000 1.375 466 T HN 0.719 nan 8.240 nan 0.000 0.404 467 D N 0.731 121.181 120.400 0.084 0.000 2.369 467 D HA 0.322 4.964 4.640 0.004 0.000 0.211 467 D C 1.581 177.923 176.300 0.070 0.000 1.077 467 D CA 0.534 54.583 54.000 0.080 0.000 0.842 467 D CB -0.268 40.599 40.800 0.113 0.000 0.947 467 D HN 0.916 nan 8.370 nan 0.000 0.509 468 G N 0.892 109.733 108.800 0.068 0.000 2.179 468 G HA2 -0.367 3.595 3.960 0.004 0.000 0.260 468 G HA3 -0.367 3.595 3.960 0.004 0.000 0.260 468 G C 1.030 175.936 174.900 0.009 0.000 0.977 468 G CA 0.485 45.603 45.100 0.030 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.533 469 K N -0.669 119.742 120.400 0.018 0.000 2.353 469 K HA 0.265 4.587 4.320 0.004 0.000 0.195 469 K C 0.718 177.087 176.600 -0.386 0.000 1.031 469 K CA 0.386 56.580 56.287 -0.155 0.000 1.079 469 K CB 0.345 32.742 32.500 -0.172 0.000 0.857 469 K HN 0.520 nan 8.250 nan 0.000 0.535 470 H N 0.337 119.418 119.070 0.019 0.000 2.492 470 H HA 0.176 4.734 4.556 0.004 0.000 0.264 470 H C -1.007 174.347 175.328 0.044 0.000 1.150 470 H CA -0.781 55.279 56.048 0.020 0.000 0.962 470 H CB 0.191 29.982 29.762 0.048 0.000 1.766 470 H HN -0.008 nan 8.280 nan 0.000 0.589 471 D N 0.430 120.886 120.400 0.093 0.000 2.443 471 D HA -0.007 4.635 4.640 0.004 0.000 0.239 471 D C -0.060 176.294 176.300 0.091 0.000 1.136 471 D CA 0.524 54.605 54.000 0.133 0.000 0.879 471 D CB 0.522 41.364 40.800 0.071 0.000 1.195 471 D HN 0.108 nan 8.370 nan 0.000 0.443 472 F N 1.951 121.929 119.950 0.048 0.000 2.404 472 F HA 0.431 4.960 4.527 0.004 0.000 0.339 472 F C 0.859 176.679 175.800 0.033 0.000 1.105 472 F CA -0.287 57.727 58.000 0.023 0.000 1.087 472 F CB 0.926 39.945 39.000 0.032 0.000 1.143 472 F HN -0.132 nan 8.300 nan 0.000 0.491 473 R N 1.864 122.449 120.500 0.142 0.000 2.584 473 R HA 0.481 4.823 4.340 0.004 0.000 0.276 473 R C -1.777 174.647 176.300 0.206 0.000 1.046 473 R CA -0.900 55.292 56.100 0.153 0.000 0.906 473 R CB 1.984 32.346 30.300 0.103 0.000 1.215 473 R HN 0.364 nan 8.270 nan 0.000 0.449 474 V N 3.224 123.239 119.914 0.168 0.000 2.350 474 V HA 0.161 4.283 4.120 0.004 0.000 0.276 474 V C 0.357 176.612 176.094 0.269 0.000 1.028 474 V CA -0.385 62.022 62.300 0.178 0.000 0.860 474 V CB 1.188 33.062 31.823 0.084 0.000 0.990 474 V HN 0.732 nan 8.190 nan 0.000 0.453 475 W N 2.386 123.721 121.300 0.059 0.000 2.467 475 W HA 0.022 4.685 4.660 0.004 0.000 0.275 475 W C 1.063 177.623 176.519 0.069 0.000 1.239 475 W CA -0.288 57.167 57.345 0.183 0.000 1.266 475 W CB -0.641 29.059 29.460 0.400 0.000 1.112 475 W HN 0.519 nan 8.180 nan 0.000 0.576 476 N N 0.055 118.788 118.700 0.054 0.000 2.441 476 N HA -0.004 4.738 4.740 0.004 0.000 0.251 476 N C 1.364 176.693 175.510 -0.300 0.000 1.242 476 N CA 0.909 53.652 53.050 -0.511 0.000 0.898 476 N CB 0.709 38.996 38.487 -0.332 0.000 1.100 476 N HN -0.095 nan 8.380 nan 0.000 0.443 477 S N 0.800 116.289 115.700 -0.351 0.000 2.414 477 S HA -0.031 4.441 4.470 0.004 0.000 0.227 477 S C 0.310 174.797 174.600 -0.187 0.000 1.022 477 S CA 0.651 58.743 58.200 -0.181 0.000 0.958 477 S CB 0.066 63.204 63.200 -0.103 0.000 0.797 477 S HN 0.651 nan 8.310 nan 0.000 0.493 478 Q N -0.521 119.146 119.800 -0.222 0.000 2.389 478 Q HA 0.518 4.860 4.340 0.004 0.000 0.277 478 Q C 0.232 176.076 176.000 -0.261 0.000 1.082 478 Q CA -0.481 55.187 55.803 -0.225 0.000 0.810 478 Q CB 2.119 30.767 28.738 -0.149 0.000 1.374 478 Q HN 0.131 nan 8.270 nan 0.000 0.422 479 L N 0.943 122.011 121.223 -0.257 0.000 2.079 479 L HA -0.038 4.304 4.340 0.004 0.000 0.210 479 L C 0.551 177.257 176.870 -0.274 0.000 1.081 479 L CA 1.353 56.057 54.840 -0.226 0.000 0.752 479 L CB -0.115 41.811 42.059 -0.220 0.000 0.896 479 L HN 0.496 nan 8.230 nan 0.000 0.433 480 I N -0.148 120.170 120.570 -0.420 0.000 2.418 480 I HA 0.381 4.553 4.170 0.004 0.000 0.287 480 I C -0.337 175.167 176.117 -1.022 0.000 1.008 480 I CA -0.380 60.515 61.300 -0.675 0.000 1.104 480 I CB 1.557 39.091 38.000 -0.778 0.000 1.264 480 I HN 0.088 nan 8.210 nan 0.000 0.438 481 R N 4.292 124.327 120.500 -0.774 0.000 2.692 481 R HA 0.456 4.798 4.340 0.004 0.000 0.269 481 R C -1.755 174.295 176.300 -0.416 0.000 1.030 481 R CA -1.036 54.719 56.100 -0.576 0.000 0.882 481 R CB 2.406 32.578 30.300 -0.213 0.000 1.250 481 R HN 0.391 nan 8.270 nan 0.000 0.465 482 Y N 0.388 120.718 120.300 0.050 0.000 2.334 482 Y HA 0.462 5.014 4.550 0.004 0.000 0.328 482 Y C 0.903 176.856 175.900 0.089 0.000 1.130 482 Y CA -0.708 57.468 58.100 0.127 0.000 1.163 482 Y CB 1.492 40.113 38.460 0.268 0.000 1.207 482 Y HN 0.648 nan 8.280 nan 0.000 0.471 483 A N 1.851 124.811 122.820 0.234 0.000 2.448 483 A HA 0.522 4.844 4.320 0.004 0.000 0.239 483 A C 0.494 177.966 177.584 -0.186 0.000 1.080 483 A CA 0.396 52.412 52.037 -0.034 0.000 0.779 483 A CB -0.264 18.729 19.000 -0.012 0.000 1.026 483 A HN 0.899 nan 8.150 nan 0.000 0.499 484 G N -0.420 108.143 108.800 -0.395 0.000 2.617 484 G HA2 0.588 4.550 3.960 0.004 0.000 0.306 484 G HA3 0.588 4.550 3.960 0.004 0.000 0.306 484 G C -1.433 173.196 174.900 -0.452 0.000 1.360 484 G CA -0.329 44.593 45.100 -0.297 0.000 0.983 484 G HN 0.549 nan 8.290 nan 0.000 0.496 485 Y N 0.723 121.040 120.300 0.028 0.000 2.361 485 Y HA 0.516 5.069 4.550 0.004 0.000 0.337 485 Y C 0.260 176.157 175.900 -0.004 0.000 0.965 485 Y CA -1.194 56.918 58.100 0.020 0.000 1.091 485 Y CB 2.648 41.120 38.460 0.020 0.000 1.182 485 Y HN 0.418 nan 8.280 nan 0.000 0.450 486 K N 3.320 123.800 120.400 0.134 0.000 2.276 486 K HA 0.228 4.550 4.320 0.004 0.000 0.285 486 K C -0.471 176.168 176.600 0.064 0.000 1.062 486 K CA -0.281 56.048 56.287 0.069 0.000 0.918 486 K CB 0.501 33.024 32.500 0.039 0.000 1.055 486 K HN 0.501 nan 8.250 nan 0.000 0.477 487 Q N 5.006 124.831 119.800 0.042 0.000 2.260 487 Q HA 0.182 4.524 4.340 0.004 0.000 0.242 487 Q C -1.635 174.370 176.000 0.009 0.000 0.932 487 Q CA -1.925 53.890 55.803 0.020 0.000 0.891 487 Q CB 0.715 29.458 28.738 0.008 0.000 1.222 487 Q HN 0.505 nan 8.270 nan 0.000 0.453 488 P HA -0.172 nan 4.420 nan 0.000 0.219 488 P C 0.405 177.704 177.300 -0.002 0.000 1.146 488 P CA 1.270 64.369 63.100 -0.002 0.000 0.808 488 P CB 0.212 31.907 31.700 -0.009 0.000 0.779 489 D N -1.121 119.277 120.400 -0.003 0.000 2.352 489 D HA 0.061 4.703 4.640 0.004 0.000 0.232 489 D C 1.500 177.800 176.300 -0.000 0.000 1.055 489 D CA 0.599 54.597 54.000 -0.003 0.000 0.891 489 D CB -0.870 39.926 40.800 -0.006 0.000 0.897 489 D HN 0.281 nan 8.370 nan 0.000 0.529 490 G N -0.004 108.798 108.800 0.003 0.000 2.253 490 G HA2 -0.322 3.640 3.960 0.004 0.000 0.251 490 G HA3 -0.322 3.640 3.960 0.004 0.000 0.251 490 G C 0.565 175.469 174.900 0.006 0.000 0.998 490 G CA 0.545 45.648 45.100 0.005 0.000 0.621 490 G HN 0.871 nan 8.290 nan 0.000 0.524 491 S N -0.313 115.390 115.700 0.004 0.000 2.617 491 S HA 0.675 5.147 4.470 0.004 0.000 0.259 491 S C 0.033 174.637 174.600 0.008 0.000 1.301 491 S CA 0.844 59.046 58.200 0.003 0.000 0.984 491 S CB 1.772 64.972 63.200 0.000 0.000 0.954 491 S HN 0.757 nan 8.310 nan 0.000 0.572 492 T N 1.396 115.950 114.554 -0.000 0.000 2.861 492 T HA 0.536 4.888 4.350 0.004 0.000 0.287 492 T C -1.149 173.550 174.700 -0.001 0.000 1.003 492 T CA -0.542 61.560 62.100 0.004 0.000 0.977 492 T CB 1.247 70.100 68.868 -0.024 0.000 0.996 492 T HN 0.621 nan 8.240 nan 0.000 0.448 493 L N 3.258 124.516 121.223 0.059 0.000 2.296 493 L HA 0.790 5.132 4.340 0.004 0.000 0.286 493 L C 0.581 177.504 176.870 0.089 0.000 1.023 493 L CA 1.070 55.956 54.840 0.076 0.000 0.812 493 L CB 0.153 42.288 42.059 0.127 0.000 1.223 493 L HN 0.998 nan 8.230 nan 0.000 0.421 494 G N 3.938 112.703 108.800 -0.059 0.000 2.484 494 G HA2 -0.206 3.756 3.960 0.004 0.000 0.225 494 G HA3 -0.206 3.756 3.960 0.004 0.000 0.225 494 G C -0.860 173.754 174.900 -0.477 0.000 1.250 494 G CA -0.035 44.985 45.100 -0.134 0.000 0.926 494 G HN 0.845 nan 8.290 nan 0.000 0.581 495 D N 1.588 121.839 120.400 -0.247 0.000 2.380 495 D HA 0.531 5.173 4.640 0.004 0.000 0.230 495 D C -0.884 175.346 176.300 -0.117 0.000 1.154 495 D CA -1.907 51.941 54.000 -0.253 0.000 0.859 495 D CB 1.321 42.302 40.800 0.300 0.000 1.045 495 D HN -0.010 nan 8.370 nan 0.000 0.495 496 P HA -0.147 nan 4.420 nan 0.000 0.217 496 P C 0.965 178.266 177.300 0.002 0.000 1.148 496 P CA 1.218 64.281 63.100 -0.061 0.000 0.828 496 P CB 0.251 31.917 31.700 -0.057 0.000 0.783 497 A N -0.504 122.344 122.820 0.047 0.000 2.019 497 A HA -0.151 4.171 4.320 0.004 0.000 0.219 497 A C 1.656 179.289 177.584 0.081 0.000 1.164 497 A CA 1.471 53.557 52.037 0.083 0.000 0.644 497 A CB -0.932 18.148 19.000 0.133 0.000 0.805 497 A HN 0.179 nan 8.150 nan 0.000 0.449 498 N N -0.255 118.489 118.700 0.072 0.000 2.273 498 N HA 0.145 4.888 4.740 0.004 0.000 0.231 498 N C 1.101 176.626 175.510 0.026 0.000 1.134 498 N CA 0.229 53.326 53.050 0.078 0.000 0.856 498 N CB 0.639 39.189 38.487 0.105 0.000 1.068 498 N HN 0.225 nan 8.380 nan 0.000 0.510 499 V N 1.101 121.007 119.914 -0.012 0.000 2.261 499 V HA -0.280 3.843 4.120 0.004 0.000 0.246 499 V C 2.668 178.727 176.094 -0.058 0.000 1.047 499 V CA 1.835 64.106 62.300 -0.048 0.000 1.015 499 V CB -0.458 31.351 31.823 -0.025 0.000 0.642 499 V HN 0.373 nan 8.190 nan 0.000 0.446 500 Q N -0.750 119.016 119.800 -0.058 0.000 2.061 500 Q HA -0.270 4.073 4.340 0.004 0.000 0.204 500 Q C 2.188 178.047 176.000 -0.236 0.000 0.984 500 Q CA 2.394 58.110 55.803 -0.146 0.000 0.846 500 Q CB -0.281 28.362 28.738 -0.159 0.000 0.902 500 Q HN 0.604 nan 8.270 nan 0.000 0.421 501 F N 1.048 120.802 119.950 -0.327 0.000 2.102 501 F HA -0.166 4.363 4.527 0.004 0.000 0.298 501 F C 2.149 177.831 175.800 -0.198 0.000 1.105 501 F CA 2.010 59.813 58.000 -0.329 0.000 1.239 501 F CB -0.650 38.241 39.000 -0.182 0.000 0.991 501 F HN 0.033 nan 8.300 nan 0.000 0.474 502 T N 0.175 114.624 114.554 -0.176 0.000 2.720 502 T HA -0.237 4.116 4.350 0.004 0.000 0.268 502 T C 1.730 176.337 174.700 -0.155 0.000 1.037 502 T CA 1.923 63.896 62.100 -0.211 0.000 1.144 502 T CB -0.393 68.366 68.868 -0.181 0.000 0.864 502 T HN 0.405 nan 8.240 nan 0.000 0.444 503 E N 0.368 120.485 120.200 -0.140 0.000 2.110 503 E HA -0.054 4.298 4.350 0.004 0.000 0.193 503 E C 2.162 178.673 176.600 -0.147 0.000 0.988 503 E CA 0.830 57.175 56.400 -0.093 0.000 0.804 503 E CB -0.245 29.402 29.700 -0.089 0.000 0.745 503 E HN 0.492 nan 8.360 nan 0.000 0.458 504 I N 0.535 120.945 120.570 -0.265 0.000 2.202 504 I HA -0.309 3.863 4.170 0.004 0.000 0.242 504 I C 2.386 178.348 176.117 -0.257 0.000 1.091 504 I CA 0.656 61.809 61.300 -0.245 0.000 1.368 504 I CB -0.278 37.560 38.000 -0.269 0.000 1.058 504 I HN 0.263 nan 8.210 nan 0.000 0.410 505 C N 0.838 119.882 119.300 -0.425 0.000 2.413 505 C HA -0.161 4.301 4.460 0.004 0.000 0.276 505 C C 2.734 177.721 174.990 -0.005 0.000 1.248 505 C CA 0.665 59.488 59.018 -0.324 0.000 1.742 505 C CB -0.873 26.541 27.740 -0.543 0.000 2.017 505 C HN 0.429 nan 8.230 nan 0.000 0.481 506 I N 0.273 120.893 120.570 0.083 0.000 2.179 506 I HA -0.273 3.900 4.170 0.004 0.000 0.242 506 I C 2.792 178.916 176.117 0.011 0.000 1.088 506 I CA 1.647 63.021 61.300 0.124 0.000 1.357 506 I CB -0.690 37.379 38.000 0.115 0.000 1.051 506 I HN 0.450 nan 8.210 nan 0.000 0.409 507 Q N 0.538 120.312 119.800 -0.043 0.000 2.135 507 Q HA -0.254 4.088 4.340 0.004 0.000 0.204 507 Q C 1.977 177.923 176.000 -0.091 0.000 0.981 507 Q CA 1.367 57.123 55.803 -0.079 0.000 0.856 507 Q CB 0.096 28.768 28.738 -0.110 0.000 0.902 507 Q HN 0.458 nan 8.270 nan 0.000 0.425 508 Q N -1.346 118.400 119.800 -0.090 0.000 2.482 508 Q HA 0.036 4.378 4.340 0.004 0.000 0.209 508 Q C 1.028 176.987 176.000 -0.068 0.000 0.961 508 Q CA 1.057 56.803 55.803 -0.096 0.000 0.945 508 Q CB 0.863 29.527 28.738 -0.123 0.000 1.012 508 Q HN 0.619 nan 8.270 nan 0.000 0.515 509 G N -0.393 108.390 108.800 -0.028 0.000 2.205 509 G HA2 -0.200 3.763 3.960 0.004 0.000 0.180 509 G HA3 -0.200 3.763 3.960 0.004 0.000 0.180 509 G C -0.529 174.400 174.900 0.049 0.000 1.004 509 G CA -0.297 44.793 45.100 -0.015 0.000 0.670 509 G HN 0.281 nan 8.290 nan 0.000 0.496 510 W N 3.557 124.787 121.300 -0.115 0.000 2.251 510 W HA 0.625 5.288 4.660 0.004 0.000 0.327 510 W C 0.041 176.530 176.519 -0.049 0.000 1.361 510 W CA -0.710 56.582 57.345 -0.088 0.000 1.234 510 W CB 0.739 30.144 29.460 -0.093 0.000 1.212 510 W HN -0.104 nan 8.180 nan 0.000 0.557 511 K N 6.610 126.691 120.400 -0.533 0.000 2.231 511 K HA 0.353 4.676 4.320 0.004 0.000 0.275 511 K C -0.078 175.871 176.600 -1.085 0.000 1.105 511 K CA -0.245 55.699 56.287 -0.572 0.000 0.931 511 K CB 0.158 32.459 32.500 -0.332 0.000 1.296 511 K HN 0.492 nan 8.250 nan 0.000 0.446 512 A N 5.127 127.323 122.820 -1.041 0.000 2.451 512 A HA 0.210 4.532 4.320 0.004 0.000 0.266 512 A C -0.992 176.246 177.584 -0.577 0.000 1.119 512 A CA -0.855 50.498 52.037 -1.140 0.000 0.786 512 A CB 0.086 18.854 19.000 -0.387 0.000 1.061 512 A HN 0.405 nan 8.150 nan 0.000 0.503 513 P HA -0.061 nan 4.420 nan 0.000 0.237 513 P C -0.145 177.035 177.300 -0.201 0.000 1.178 513 P CA -0.002 62.977 63.100 -0.202 0.000 0.766 513 P CB -0.013 31.655 31.700 -0.053 0.000 0.876 514 R N -0.396 119.906 120.500 -0.329 0.000 3.188 514 R HA -0.110 4.232 4.340 0.004 0.000 0.247 514 R C 0.745 176.890 176.300 -0.257 0.000 0.918 514 R CA 0.324 55.998 56.100 -0.711 0.000 0.629 514 R CB -2.373 27.490 30.300 -0.728 0.000 1.087 514 R HN 0.370 nan 8.270 nan 0.000 0.462 515 G N -0.515 108.312 108.800 0.045 0.000 3.016 515 G HA2 0.424 4.386 3.960 0.004 0.000 0.270 515 G HA3 0.424 4.386 3.960 0.004 0.000 0.270 515 G C 0.155 175.149 174.900 0.158 0.000 1.352 515 G CA -0.653 44.502 45.100 0.092 0.000 1.060 515 G HN 0.248 nan 8.290 nan 0.000 0.538 516 R N -1.591 118.946 120.500 0.061 0.000 2.276 516 R HA 0.243 4.585 4.340 0.004 0.000 0.196 516 R C -0.208 175.805 176.300 -0.479 0.000 0.961 516 R CA 0.469 56.481 56.100 -0.147 0.000 1.024 516 R CB -0.039 30.122 30.300 -0.230 0.000 0.940 516 R HN 0.332 nan 8.270 nan 0.000 0.480 517 F N 1.027 121.004 119.950 0.045 0.000 2.566 517 F HA 0.278 4.807 4.527 0.004 0.000 0.347 517 F C -1.097 174.762 175.800 0.097 0.000 1.515 517 F CA -1.127 56.697 58.000 -0.294 0.000 1.103 517 F CB 0.933 39.577 39.000 -0.593 0.000 1.385 517 F HN -0.189 nan 8.300 nan 0.000 0.560 518 D N 1.723 122.397 120.400 0.456 0.000 2.313 518 D HA 0.198 4.841 4.640 0.004 0.000 0.239 518 D C 0.219 176.857 176.300 0.563 0.000 1.142 518 D CA -0.032 54.279 54.000 0.520 0.000 0.847 518 D CB 2.331 43.482 40.800 0.585 0.000 1.082 518 D HN -0.050 nan 8.370 nan 0.000 0.480 519 V N 3.573 123.761 119.914 0.457 0.000 2.540 519 V HA -0.042 4.080 4.120 0.004 0.000 0.297 519 V C 1.064 177.220 176.094 0.104 0.000 1.024 519 V CA -0.124 62.298 62.300 0.203 0.000 1.105 519 V CB 0.066 31.958 31.823 0.116 0.000 0.938 519 V HN 0.356 nan 8.190 nan 0.000 0.482 520 L N 8.363 129.538 121.223 -0.080 0.000 2.464 520 L HA 0.319 4.662 4.340 0.004 0.000 0.264 520 L C -1.697 174.988 176.870 -0.308 0.000 1.199 520 L CA -1.213 53.430 54.840 -0.328 0.000 0.818 520 L CB 0.648 42.611 42.059 -0.160 0.000 1.102 520 L HN 0.494 nan 8.230 nan 0.000 0.473 521 P HA 0.238 nan 4.420 nan 0.000 0.282 521 P C -1.080 176.156 177.300 -0.106 0.000 1.259 521 P CA -0.593 62.319 63.100 -0.314 0.000 0.826 521 P CB 1.081 32.450 31.700 -0.552 0.000 1.064 522 L N 1.481 122.721 121.223 0.029 0.000 2.371 522 L HA 0.276 4.618 4.340 0.004 0.000 0.272 522 L C 0.471 177.415 176.870 0.123 0.000 1.124 522 L CA -0.670 54.248 54.840 0.131 0.000 0.816 522 L CB 0.364 42.554 42.059 0.219 0.000 1.129 522 L HN 0.258 nan 8.230 nan 0.000 0.448 523 L N 5.296 126.621 121.223 0.170 0.000 2.345 523 L HA 0.515 4.858 4.340 0.004 0.000 0.274 523 L C -0.901 175.977 176.870 0.013 0.000 0.999 523 L CA -0.025 54.830 54.840 0.024 0.000 0.849 523 L CB 1.021 43.119 42.059 0.065 0.000 1.220 523 L HN 0.361 nan 8.230 nan 0.000 0.422 524 L N 4.465 125.681 121.223 -0.010 0.000 2.341 524 L HA 0.591 4.934 4.340 0.004 0.000 0.278 524 L C -0.377 176.408 176.870 -0.143 0.000 1.005 524 L CA -0.564 54.267 54.840 -0.015 0.000 0.818 524 L CB 1.863 43.951 42.059 0.049 0.000 1.259 524 L HN 0.588 nan 8.230 nan 0.000 0.418 525 Q N 2.806 122.527 119.800 -0.133 0.000 2.333 525 Q HA 0.738 5.080 4.340 0.004 0.000 0.265 525 Q C -1.367 174.466 176.000 -0.278 0.000 0.989 525 Q CA -0.581 55.106 55.803 -0.194 0.000 0.842 525 Q CB 2.059 30.780 28.738 -0.028 0.000 1.262 525 Q HN 0.788 nan 8.270 nan 0.000 0.451 526 A N 4.196 126.776 122.820 -0.401 0.000 2.342 526 A HA 0.382 4.704 4.320 0.004 0.000 0.323 526 A C 0.085 177.131 177.584 -0.896 0.000 1.125 526 A CA -0.418 51.091 52.037 -0.880 0.000 0.785 526 A CB 0.789 19.509 19.000 -0.466 0.000 1.221 526 A HN 1.122 nan 8.150 nan 0.000 0.463 527 N N 0.957 118.733 118.700 -1.540 0.000 2.721 527 N HA -0.256 4.486 4.740 0.004 0.000 0.249 527 N C 1.039 176.444 175.510 -0.175 0.000 1.072 527 N CA 1.330 54.071 53.050 -0.516 0.000 0.710 527 N CB -0.673 37.705 38.487 -0.182 0.000 0.993 527 N HN 2.242 nan 8.380 nan 0.000 0.547 528 G N -1.267 107.409 108.800 -0.207 0.000 2.212 528 G HA2 -0.339 3.624 3.960 0.004 0.000 0.266 528 G HA3 -0.339 3.624 3.960 0.004 0.000 0.266 528 G C 0.230 175.107 174.900 -0.038 0.000 0.978 528 G CA 0.596 45.627 45.100 -0.115 0.000 0.632 528 G HN 0.596 nan 8.290 nan 0.000 0.537 529 N N 1.361 120.007 118.700 -0.090 0.000 2.354 529 N HA 0.290 5.032 4.740 0.004 0.000 0.246 529 N C -0.085 175.377 175.510 -0.079 0.000 1.285 529 N CA -0.167 52.856 53.050 -0.045 0.000 0.925 529 N CB 0.275 38.724 38.487 -0.065 0.000 1.174 529 N HN 0.195 nan 8.380 nan 0.000 0.478 530 D N 1.291 121.662 120.400 -0.050 0.000 2.443 530 D HA 0.111 4.754 4.640 0.004 0.000 0.239 530 D C -1.804 174.276 176.300 -0.366 0.000 1.136 530 D CA -0.543 53.323 54.000 -0.225 0.000 0.879 530 D CB 0.095 40.925 40.800 0.050 0.000 1.195 530 D HN 0.288 nan 8.370 nan 0.000 0.443 531 P HA 0.095 nan 4.420 nan 0.000 0.270 531 P C -0.669 176.394 177.300 -0.394 0.000 1.223 531 P CA -0.109 62.592 63.100 -0.666 0.000 0.785 531 P CB 1.045 31.893 31.700 -1.422 0.000 0.923 532 E N 0.632 120.654 120.200 -0.297 0.000 2.266 532 E HA 0.449 4.801 4.350 0.004 0.000 0.268 532 E C -0.609 175.687 176.600 -0.507 0.000 0.879 532 E CA -0.936 55.249 56.400 -0.360 0.000 0.762 532 E CB 1.706 31.217 29.700 -0.316 0.000 1.199 532 E HN 0.351 nan 8.360 nan 0.000 0.422 533 L N 2.681 123.505 121.223 -0.664 0.000 2.350 533 L HA 0.487 4.829 4.340 0.004 0.000 0.275 533 L C -0.875 175.347 176.870 -1.079 0.000 1.099 533 L CA -0.168 54.316 54.840 -0.594 0.000 0.808 533 L CB 0.272 42.117 42.059 -0.357 0.000 1.149 533 L HN 0.453 nan 8.230 nan 0.000 0.442 534 F N 0.569 120.315 119.950 -0.339 0.000 2.596 534 F HA 0.317 4.846 4.527 0.004 0.000 0.311 534 F C -0.205 175.404 175.800 -0.318 0.000 1.116 534 F CA -0.667 56.991 58.000 -0.571 0.000 0.957 534 F CB 1.767 40.062 39.000 -1.174 0.000 1.250 534 F HN 0.348 nan 8.300 nan 0.000 0.444 535 Q N 3.813 123.577 119.800 -0.060 0.000 2.278 535 Q HA 0.547 4.889 4.340 0.004 0.000 0.257 535 Q C -0.785 175.381 176.000 0.278 0.000 0.928 535 Q CA -0.554 55.314 55.803 0.109 0.000 0.932 535 Q CB 1.176 29.998 28.738 0.141 0.000 1.221 535 Q HN 0.722 nan 8.270 nan 0.000 0.434 536 I N 6.342 127.088 120.570 0.294 0.000 2.618 536 I HA 0.086 4.258 4.170 0.004 0.000 0.284 536 I C -1.924 174.326 176.117 0.222 0.000 1.146 536 I CA -1.885 59.602 61.300 0.312 0.000 1.425 536 I CB 0.560 38.649 38.000 0.148 0.000 1.383 536 I HN 0.507 nan 8.210 nan 0.000 0.562 537 P HA -0.003 nan 4.420 nan 0.000 0.258 537 P C -1.996 175.368 177.300 0.106 0.000 1.187 537 P CA -0.662 62.526 63.100 0.147 0.000 0.767 537 P CB 0.112 31.875 31.700 0.105 0.000 0.770 538 P HA -0.248 nan 4.420 nan 0.000 0.217 538 P C 1.392 178.735 177.300 0.072 0.000 1.151 538 P CA 1.443 64.600 63.100 0.094 0.000 0.849 538 P CB -0.231 31.528 31.700 0.098 0.000 0.787 539 E N -0.658 119.579 120.200 0.062 0.000 2.401 539 E HA -0.145 4.207 4.350 0.004 0.000 0.199 539 E C 1.349 177.972 176.600 0.038 0.000 1.023 539 E CA 1.042 57.469 56.400 0.046 0.000 0.859 539 E CB -0.854 28.870 29.700 0.040 0.000 0.780 539 E HN 0.242 nan 8.360 nan 0.000 0.523 540 L N 0.826 122.073 121.223 0.041 0.000 2.529 540 L HA 0.095 4.437 4.340 0.004 0.000 0.223 540 L C 0.562 177.454 176.870 0.036 0.000 1.113 540 L CA 0.327 55.186 54.840 0.031 0.000 0.861 540 L CB 0.648 42.717 42.059 0.017 0.000 1.012 540 L HN -0.118 nan 8.230 nan 0.000 0.461 541 V N 1.723 121.664 119.914 0.044 0.000 2.322 541 V HA 0.159 4.281 4.120 0.004 0.000 0.258 541 V C 0.025 176.154 176.094 0.059 0.000 1.074 541 V CA -0.694 61.633 62.300 0.045 0.000 0.909 541 V CB 0.873 32.723 31.823 0.045 0.000 1.090 541 V HN -0.010 nan 8.190 nan 0.000 0.486 542 L N 5.914 127.175 121.223 0.063 0.000 2.360 542 L HA 0.439 4.781 4.340 0.004 0.000 0.276 542 L C 0.155 177.064 176.870 0.065 0.000 1.121 542 L CA 0.714 55.583 54.840 0.047 0.000 0.845 542 L CB 0.411 42.492 42.059 0.037 0.000 1.143 542 L HN 0.658 nan 8.230 nan 0.000 0.452 543 E N 3.182 123.398 120.200 0.026 0.000 2.312 543 E HA 0.613 4.965 4.350 0.004 0.000 0.267 543 E C -1.509 175.039 176.600 -0.087 0.000 0.894 543 E CA -0.969 55.447 56.400 0.028 0.000 0.773 543 E CB 2.522 32.274 29.700 0.087 0.000 1.241 543 E HN 0.362 nan 8.360 nan 0.000 0.432 544 V N 2.859 122.693 119.914 -0.133 0.000 2.444 544 V HA 0.325 4.448 4.120 0.004 0.000 0.294 544 V C -2.474 173.585 176.094 -0.057 0.000 1.022 544 V CA -2.092 60.078 62.300 -0.216 0.000 0.850 544 V CB 1.472 32.925 31.823 -0.617 0.000 0.992 544 V HN 0.533 nan 8.190 nan 0.000 0.426 545 P HA 0.274 nan 4.420 nan 0.000 0.276 545 P C -0.654 176.688 177.300 0.070 0.000 1.235 545 P CA -0.198 62.904 63.100 0.003 0.000 0.772 545 P CB 0.447 32.147 31.700 -0.001 0.000 0.871 546 I N 4.930 125.589 120.570 0.147 0.000 2.325 546 I HA 0.317 4.490 4.170 0.004 0.000 0.291 546 I C 1.010 177.313 176.117 0.311 0.000 1.019 546 I CA -0.238 61.213 61.300 0.251 0.000 1.302 546 I CB 0.090 38.328 38.000 0.396 0.000 1.401 546 I HN 0.434 nan 8.210 nan 0.000 0.485 547 R N 5.296 125.936 120.500 0.233 0.000 2.867 547 R HA 0.511 4.853 4.340 0.004 0.000 0.268 547 R C -1.145 175.215 176.300 0.100 0.000 1.014 547 R CA -0.705 55.548 56.100 0.256 0.000 0.946 547 R CB 2.101 32.528 30.300 0.212 0.000 1.208 547 R HN 0.580 nan 8.270 nan 0.000 0.477 548 H N 1.970 120.971 119.070 -0.116 0.000 2.472 548 H HA 0.294 4.852 4.556 0.004 0.000 0.338 548 H C -1.720 173.347 175.328 -0.436 0.000 1.133 548 H CA -2.062 53.758 56.048 -0.380 0.000 1.216 548 H CB 2.407 31.864 29.762 -0.508 0.000 1.497 548 H HN 0.339 nan 8.280 nan 0.000 0.500 549 P HA -0.097 nan 4.420 nan 0.000 0.220 549 P C 0.304 177.324 177.300 -0.468 0.000 1.148 549 P CA 1.358 63.781 63.100 -1.128 0.000 0.803 549 P CB 0.718 31.524 31.700 -1.489 0.000 0.782 550 K N -2.245 118.019 120.400 -0.226 0.000 2.424 550 K HA 0.164 4.486 4.320 0.004 0.000 0.198 550 K C 0.188 176.677 176.600 -0.185 0.000 1.190 550 K CA 0.010 56.152 56.287 -0.243 0.000 0.935 550 K CB 0.269 32.527 32.500 -0.404 0.000 1.087 550 K HN -0.004 nan 8.250 nan 0.000 0.524 551 F N 2.507 122.366 119.950 -0.151 0.000 2.368 551 F HA 0.116 4.645 4.527 0.004 0.000 0.362 551 F C 1.112 176.614 175.800 -0.496 0.000 1.137 551 F CA -1.795 55.856 58.000 -0.582 0.000 1.161 551 F CB 0.694 38.897 39.000 -1.329 0.000 1.265 551 F HN 0.047 nan 8.300 nan 0.000 0.530 552 D N 3.633 124.000 120.400 -0.056 0.000 2.310 552 D HA -0.179 4.463 4.640 0.004 0.000 0.212 552 D C 1.809 178.153 176.300 0.072 0.000 0.965 552 D CA 1.083 55.104 54.000 0.034 0.000 0.879 552 D CB -0.002 40.862 40.800 0.106 0.000 0.921 552 D HN 0.627 nan 8.370 nan 0.000 0.510 553 W N -0.828 120.580 121.300 0.181 0.000 2.905 553 W HA 0.062 4.724 4.660 0.004 0.000 0.251 553 W C 1.095 177.680 176.519 0.110 0.000 1.305 553 W CA -0.585 56.821 57.345 0.101 0.000 1.465 553 W CB -1.146 28.328 29.460 0.022 0.000 1.122 553 W HN -0.081 nan 8.180 nan 0.000 0.659 554 F N 3.918 123.649 119.950 -0.365 0.000 2.095 554 F HA -0.248 4.282 4.527 0.004 0.000 0.298 554 F C 2.762 178.593 175.800 0.050 0.000 1.104 554 F CA 3.255 61.133 58.000 -0.204 0.000 1.232 554 F CB -0.314 38.501 39.000 -0.308 0.000 0.987 554 F HN -0.138 nan 8.300 nan 0.000 0.475 555 K N -0.373 120.178 120.400 0.251 0.000 2.160 555 K HA -0.224 4.098 4.320 0.004 0.000 0.206 555 K C 1.293 177.961 176.600 0.113 0.000 1.047 555 K CA 2.051 58.453 56.287 0.191 0.000 0.930 555 K CB -0.745 31.847 32.500 0.154 0.000 0.720 555 K HN 0.241 nan 8.250 nan 0.000 0.450 556 D N 1.091 121.563 120.400 0.120 0.000 2.378 556 D HA -0.034 4.608 4.640 0.004 0.000 0.227 556 D C 1.699 178.032 176.300 0.055 0.000 1.012 556 D CA 0.550 54.608 54.000 0.096 0.000 0.905 556 D CB 0.074 40.950 40.800 0.126 0.000 0.895 556 D HN 0.309 nan 8.370 nan 0.000 0.532 557 L N -0.038 121.183 121.223 -0.002 0.000 2.456 557 L HA -0.010 4.332 4.340 0.004 0.000 0.224 557 L C 1.593 178.461 176.870 -0.004 0.000 1.148 557 L CA 0.598 55.397 54.840 -0.069 0.000 0.825 557 L CB -0.323 41.557 42.059 -0.297 0.000 0.937 557 L HN 0.112 nan 8.230 nan 0.000 0.450 558 G N 0.453 109.271 108.800 0.030 0.000 2.160 558 G HA2 -0.277 3.686 3.960 0.004 0.000 0.251 558 G HA3 -0.277 3.686 3.960 0.004 0.000 0.251 558 G C 0.125 175.064 174.900 0.064 0.000 1.008 558 G CA -0.052 45.092 45.100 0.073 0.000 0.724 558 G HN 0.249 nan 8.290 nan 0.000 0.514 559 L N -0.377 120.840 121.223 -0.010 0.000 2.357 559 L HA 0.777 5.120 4.340 0.004 0.000 0.273 559 L C 0.642 177.412 176.870 -0.167 0.000 1.080 559 L CA -0.441 54.331 54.840 -0.114 0.000 0.803 559 L CB 1.553 43.534 42.059 -0.130 0.000 1.174 559 L HN 0.496 nan 8.230 nan 0.000 0.443 560 K N 1.008 121.173 120.400 -0.392 0.000 2.615 560 K HA 0.502 4.824 4.320 0.004 0.000 0.291 560 K C -2.046 174.595 176.600 0.069 0.000 1.017 560 K CA -1.073 55.111 56.287 -0.172 0.000 0.882 560 K CB 2.199 34.508 32.500 -0.319 0.000 1.522 560 K HN 0.598 nan 8.250 nan 0.000 0.412 561 W N 1.813 123.117 121.300 0.006 0.000 3.137 561 W HA 0.353 5.016 4.660 0.004 0.000 0.324 561 W C -1.308 175.311 176.519 0.165 0.000 1.253 561 W CA -0.851 56.571 57.345 0.128 0.000 1.183 561 W CB 1.661 31.078 29.460 -0.071 0.000 1.424 561 W HN 0.703 nan 8.180 nan 0.000 0.566 562 Y N 0.394 120.621 120.300 -0.121 0.000 2.301 562 Y HA 0.542 5.094 4.550 0.004 0.000 0.328 562 Y C 1.016 177.124 175.900 0.348 0.000 1.242 562 Y CA 0.127 58.231 58.100 0.007 0.000 1.323 562 Y CB 0.261 38.591 38.460 -0.216 0.000 1.266 562 Y HN 0.429 nan 8.280 nan 0.000 0.527 563 G N 1.529 110.577 108.800 0.413 0.000 2.623 563 G HA2 0.017 3.979 3.960 0.004 0.000 0.214 563 G HA3 0.017 3.979 3.960 0.004 0.000 0.214 563 G C -0.306 174.977 174.900 0.638 0.000 1.138 563 G CA -0.021 45.397 45.100 0.530 0.000 0.794 563 G HN 0.536 nan 8.290 nan 0.000 0.535 564 L N 2.576 124.129 121.223 0.550 0.000 2.264 564 L HA 0.470 4.812 4.340 0.004 0.000 0.287 564 L C -2.314 174.734 176.870 0.298 0.000 1.039 564 L CA -2.674 52.382 54.840 0.361 0.000 0.829 564 L CB 1.606 43.796 42.059 0.218 0.000 1.211 564 L HN -0.186 nan 8.230 nan 0.000 0.427 565 P HA 0.305 nan 4.420 nan 0.000 0.286 565 P C -1.350 175.859 177.300 -0.152 0.000 1.321 565 P CA -0.310 62.637 63.100 -0.255 0.000 0.790 565 P CB 1.329 32.465 31.700 -0.940 0.000 0.897 566 A N 4.606 127.340 122.820 -0.143 0.000 2.545 566 A HA 0.372 4.695 4.320 0.004 0.000 0.300 566 A C -0.231 177.111 177.584 -0.404 0.000 1.252 566 A CA -0.658 51.225 52.037 -0.256 0.000 0.753 566 A CB 0.654 19.526 19.000 -0.212 0.000 1.144 566 A HN 0.301 nan 8.150 nan 0.000 0.457 567 V N 2.911 122.411 119.914 -0.690 0.000 2.485 567 V HA 0.180 4.303 4.120 0.004 0.000 0.287 567 V C 1.238 176.871 176.094 -0.767 0.000 1.022 567 V CA 1.313 63.137 62.300 -0.794 0.000 1.067 567 V CB 0.891 32.029 31.823 -1.141 0.000 0.967 567 V HN 1.050 nan 8.190 nan 0.000 0.479 568 S N 1.929 117.387 115.700 -0.403 0.000 2.701 568 S HA 0.064 4.536 4.470 0.004 0.000 0.242 568 S C 0.835 175.363 174.600 -0.121 0.000 1.025 568 S CA -0.084 57.971 58.200 -0.243 0.000 1.016 568 S CB -0.089 63.009 63.200 -0.170 0.000 0.977 568 S HN 0.812 nan 8.310 nan 0.000 0.546 569 N N 1.082 119.709 118.700 -0.121 0.000 2.203 569 N HA 0.288 5.030 4.740 0.004 0.000 0.207 569 N C 0.035 175.553 175.510 0.012 0.000 1.130 569 N CA -0.280 52.735 53.050 -0.058 0.000 0.861 569 N CB -0.255 38.185 38.487 -0.078 0.000 1.005 569 N HN 0.377 nan 8.380 nan 0.000 0.507 570 M N 0.445 120.076 119.600 0.051 0.000 2.368 570 M HA 0.355 4.837 4.480 0.004 0.000 0.311 570 M C -0.449 175.971 176.300 0.201 0.000 1.168 570 M CA -0.869 54.524 55.300 0.155 0.000 1.044 570 M CB 2.003 34.739 32.600 0.226 0.000 1.506 570 M HN 0.028 nan 8.290 nan 0.000 0.475 571 L N 2.434 123.776 121.223 0.197 0.000 2.322 571 L HA 0.523 4.865 4.340 0.004 0.000 0.281 571 L C -1.421 175.572 176.870 0.206 0.000 1.014 571 L CA -0.980 53.965 54.840 0.176 0.000 0.815 571 L CB 1.296 43.407 42.059 0.086 0.000 1.247 571 L HN 0.575 nan 8.230 nan 0.000 0.421 572 L N 5.131 126.484 121.223 0.217 0.000 2.255 572 L HA 0.423 4.765 4.340 0.004 0.000 0.289 572 L C -0.380 176.523 176.870 0.055 0.000 1.046 572 L CA 0.232 55.100 54.840 0.047 0.000 0.816 572 L CB 1.183 43.279 42.059 0.063 0.000 1.197 572 L HN 0.704 nan 8.230 nan 0.000 0.427 573 E N 5.945 126.097 120.200 -0.080 0.000 2.134 573 E HA 0.468 4.821 4.350 0.004 0.000 0.278 573 E C -1.387 175.143 176.600 -0.117 0.000 0.959 573 E CA -0.479 55.885 56.400 -0.060 0.000 0.783 573 E CB 0.889 30.545 29.700 -0.073 0.000 1.095 573 E HN 0.744 nan 8.360 nan 0.000 0.399 574 I N 3.748 124.256 120.570 -0.103 0.000 2.468 574 I HA 0.302 4.474 4.170 0.004 0.000 0.285 574 I C 0.673 176.546 176.117 -0.406 0.000 1.039 574 I CA -0.615 60.489 61.300 -0.326 0.000 1.074 574 I CB 1.986 39.770 38.000 -0.359 0.000 1.228 574 I HN 0.884 nan 8.210 nan 0.000 0.436 575 G N 4.291 112.827 108.800 -0.439 0.000 2.341 575 G HA2 -0.131 3.832 3.960 0.004 0.000 0.292 575 G HA3 -0.131 3.832 3.960 0.004 0.000 0.292 575 G C 1.039 175.963 174.900 0.040 0.000 1.021 575 G CA 0.769 45.800 45.100 -0.116 0.000 0.905 575 G HN 1.524 nan 8.290 nan 0.000 0.508 576 G N -1.997 106.792 108.800 -0.019 0.000 2.234 576 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 576 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 576 G C 0.549 175.406 174.900 -0.072 0.000 0.987 576 G CA 0.608 45.706 45.100 -0.003 0.000 0.625 576 G HN 1.326 nan 8.290 nan 0.000 0.532 577 L N 0.837 121.962 121.223 -0.163 0.000 2.375 577 L HA 0.527 4.870 4.340 0.004 0.000 0.271 577 L C 0.320 176.980 176.870 -0.350 0.000 1.107 577 L CA -0.421 54.215 54.840 -0.341 0.000 0.806 577 L CB 0.981 42.720 42.059 -0.533 0.000 1.146 577 L HN 0.181 nan 8.230 nan 0.000 0.447 578 E N 2.950 122.887 120.200 -0.437 0.000 2.114 578 E HA 0.310 4.662 4.350 0.004 0.000 0.266 578 E C -1.421 174.923 176.600 -0.427 0.000 0.896 578 E CA -0.326 55.895 56.400 -0.298 0.000 0.750 578 E CB 1.206 30.812 29.700 -0.157 0.000 1.121 578 E HN 0.283 nan 8.360 nan 0.000 0.413 579 F N 2.020 121.941 119.950 -0.049 0.000 2.303 579 F HA 0.079 4.608 4.527 0.004 0.000 0.368 579 F C 1.547 177.378 175.800 0.053 0.000 1.105 579 F CA -0.457 57.537 58.000 -0.010 0.000 1.153 579 F CB 0.975 39.953 39.000 -0.037 0.000 1.362 579 F HN 0.404 nan 8.300 nan 0.000 0.511 580 S N 1.170 116.969 115.700 0.164 0.000 2.515 580 S HA 0.227 4.699 4.470 0.004 0.000 0.231 580 S C 0.813 175.531 174.600 0.196 0.000 0.987 580 S CA 0.241 58.530 58.200 0.148 0.000 0.936 580 S CB 0.050 63.308 63.200 0.097 0.000 0.766 580 S HN 0.485 nan 8.310 nan 0.000 0.528 581 A N 1.063 124.056 122.820 0.287 0.000 2.466 581 A HA 0.583 4.905 4.320 0.004 0.000 0.291 581 A C -0.080 177.746 177.584 0.404 0.000 1.234 581 A CA -0.692 51.554 52.037 0.348 0.000 0.752 581 A CB 0.164 19.411 19.000 0.412 0.000 1.153 581 A HN 0.944 nan 8.150 nan 0.000 0.458 582 C N 0.794 120.274 119.300 0.300 0.000 3.327 582 C HA 0.468 4.930 4.460 0.004 0.000 0.192 582 C C -2.654 172.467 174.990 0.218 0.000 1.603 582 C CA -1.928 57.241 59.018 0.251 0.000 1.222 582 C CB -0.259 27.670 27.740 0.314 0.000 1.981 582 C HN 0.571 nan 8.230 nan 0.000 0.563 583 P HA 0.216 nan 4.420 nan 0.000 0.262 583 P C -0.580 176.754 177.300 0.057 0.000 1.182 583 P CA 1.132 64.198 63.100 -0.057 0.000 0.761 583 P CB 0.332 31.974 31.700 -0.096 0.000 0.795 584 F N 0.273 120.171 119.950 -0.087 0.000 2.588 584 F HA 0.784 5.313 4.527 0.004 0.000 0.314 584 F C -0.654 175.071 175.800 -0.125 0.000 1.069 584 F CA -1.277 56.676 58.000 -0.078 0.000 0.931 584 F CB 1.642 40.448 39.000 -0.324 0.000 1.260 584 F HN 0.403 nan 8.300 nan 0.000 0.465 585 S N 0.324 116.135 115.700 0.185 0.000 2.579 585 S HA 0.952 5.424 4.470 0.004 0.000 0.272 585 S C -0.759 173.811 174.600 -0.050 0.000 1.141 585 S CA -0.166 58.068 58.200 0.056 0.000 0.843 585 S CB 1.494 64.802 63.200 0.179 0.000 1.122 585 S HN 1.506 nan 8.310 nan 0.000 0.468 586 G N -0.056 108.669 108.800 -0.125 0.000 3.382 586 G HA2 0.734 4.697 3.960 0.004 0.000 0.183 586 G HA3 0.734 4.697 3.960 0.004 0.000 0.183 586 G C -1.596 173.314 174.900 0.017 0.000 1.246 586 G CA -0.305 44.645 45.100 -0.249 0.000 0.828 586 G HN 1.163 nan 8.290 nan 0.000 0.728 587 W N -1.410 119.900 121.300 0.017 0.000 3.083 587 W HA 0.799 5.461 4.660 0.004 0.000 0.333 587 W C -1.492 175.037 176.519 0.016 0.000 1.217 587 W CA -2.142 55.234 57.345 0.052 0.000 1.170 587 W CB 0.426 29.958 29.460 0.119 0.000 1.437 587 W HN 0.456 nan 8.180 nan 0.000 0.557 588 Y N 2.554 123.045 120.300 0.317 0.000 2.379 588 Y HA 0.251 4.803 4.550 0.004 0.000 0.337 588 Y C 0.928 176.886 175.900 0.097 0.000 1.238 588 Y CA -0.435 57.730 58.100 0.108 0.000 1.405 588 Y CB 1.120 39.541 38.460 -0.065 0.000 1.310 588 Y HN 0.432 nan 8.280 nan 0.000 0.569 589 M N 2.181 121.923 119.600 0.238 0.000 2.238 589 M HA 0.338 4.821 4.480 0.004 0.000 0.350 589 M C 1.109 177.415 176.300 0.010 0.000 1.138 589 M CA -0.046 55.330 55.300 0.126 0.000 1.040 589 M CB 1.301 33.953 32.600 0.086 0.000 1.639 589 M HN 0.874 nan 8.290 nan 0.000 0.451 590 G N 1.539 110.303 108.800 -0.060 0.000 2.505 590 G HA2 -0.314 3.649 3.960 0.004 0.000 0.220 590 G HA3 -0.314 3.649 3.960 0.004 0.000 0.220 590 G C 1.156 175.911 174.900 -0.242 0.000 1.145 590 G CA 1.797 46.778 45.100 -0.199 0.000 0.761 590 G HN 0.893 nan 8.290 nan 0.000 0.571 591 T N -0.724 113.731 114.554 -0.165 0.000 2.849 591 T HA -0.070 4.282 4.350 0.004 0.000 0.270 591 T C 1.931 176.481 174.700 -0.250 0.000 1.066 591 T CA 1.679 63.640 62.100 -0.231 0.000 1.130 591 T CB -0.318 68.384 68.868 -0.277 0.000 0.864 591 T HN 0.551 nan 8.240 nan 0.000 0.481 592 E N 0.900 120.977 120.200 -0.205 0.000 2.118 592 E HA -0.051 4.301 4.350 0.004 0.000 0.195 592 E C 2.066 178.414 176.600 -0.420 0.000 0.992 592 E CA 1.424 57.716 56.400 -0.179 0.000 0.804 592 E CB -0.305 29.442 29.700 0.078 0.000 0.741 592 E HN 0.615 nan 8.360 nan 0.000 0.458 593 I N 0.119 120.262 120.570 -0.712 0.000 2.364 593 I HA -0.032 4.140 4.170 0.004 0.000 0.241 593 I C 2.603 178.150 176.117 -0.950 0.000 1.082 593 I CA 0.834 61.408 61.300 -1.211 0.000 1.401 593 I CB -0.517 36.572 38.000 -1.520 0.000 1.126 593 I HN 0.090 nan 8.210 nan 0.000 0.429 594 G N 0.740 109.193 108.800 -0.578 0.000 2.422 594 G HA2 -0.136 3.827 3.960 0.004 0.000 0.218 594 G HA3 -0.136 3.827 3.960 0.004 0.000 0.218 594 G C 1.604 176.432 174.900 -0.121 0.000 1.146 594 G CA 1.084 46.037 45.100 -0.245 0.000 0.769 594 G HN 0.216 nan 8.290 nan 0.000 0.547 595 V N 0.271 120.073 119.914 -0.187 0.000 2.391 595 V HA 0.059 4.181 4.120 0.004 0.000 0.237 595 V C 2.817 178.844 176.094 -0.112 0.000 1.046 595 V CA 1.048 63.270 62.300 -0.130 0.000 1.053 595 V CB -0.312 31.406 31.823 -0.174 0.000 0.704 595 V HN 0.127 nan 8.190 nan 0.000 0.475 596 R N 0.680 121.081 120.500 -0.164 0.000 2.051 596 R HA -0.041 4.301 4.340 0.004 0.000 0.225 596 R C 1.979 178.230 176.300 -0.082 0.000 1.155 596 R CA 1.529 57.557 56.100 -0.119 0.000 0.945 596 R CB -1.240 28.981 30.300 -0.132 0.000 0.840 596 R HN 0.465 nan 8.270 nan 0.000 0.432 597 D N 0.241 120.508 120.400 -0.222 0.000 2.123 597 D HA -0.166 4.477 4.640 0.004 0.000 0.196 597 D C 2.059 178.413 176.300 0.090 0.000 0.992 597 D CA 1.361 55.240 54.000 -0.202 0.000 0.833 597 D CB -0.221 40.021 40.800 -0.929 0.000 0.954 597 D HN 0.390 nan 8.370 nan 0.000 0.455 598 Y N -0.452 119.772 120.300 -0.127 0.000 2.347 598 Y HA -0.009 4.543 4.550 0.004 0.000 0.294 598 Y C 2.367 178.319 175.900 0.088 0.000 1.117 598 Y CA 0.143 58.258 58.100 0.025 0.000 1.184 598 Y CB 0.323 38.767 38.460 -0.027 0.000 1.047 598 Y HN 0.001 nan 8.280 nan 0.000 0.546 599 C N -0.416 119.000 119.300 0.192 0.000 2.926 599 C HA 0.143 4.605 4.460 0.004 0.000 0.272 599 C C 0.269 175.303 174.990 0.074 0.000 1.249 599 C CA -0.710 58.382 59.018 0.123 0.000 1.691 599 C CB -0.977 26.810 27.740 0.078 0.000 1.983 599 C HN 0.247 nan 8.230 nan 0.000 0.615 600 D N 1.365 121.805 120.400 0.066 0.000 2.443 600 D HA 0.012 4.654 4.640 0.004 0.000 0.239 600 D C 0.861 177.196 176.300 0.058 0.000 1.136 600 D CA 0.487 54.510 54.000 0.040 0.000 0.879 600 D CB 0.356 41.178 40.800 0.036 0.000 1.195 600 D HN 0.365 nan 8.370 nan 0.000 0.443 601 N N -0.170 118.553 118.700 0.038 0.000 2.223 601 N HA -0.153 4.589 4.740 0.004 0.000 0.185 601 N C 1.161 176.695 175.510 0.039 0.000 1.016 601 N CA 0.766 53.841 53.050 0.041 0.000 0.863 601 N CB 0.130 38.635 38.487 0.029 0.000 0.983 601 N HN 0.284 nan 8.380 nan 0.000 0.429 602 S N -0.310 115.412 115.700 0.036 0.000 2.634 602 S HA 0.265 4.737 4.470 0.004 0.000 0.221 602 S C 0.828 175.450 174.600 0.037 0.000 0.952 602 S CA -0.377 57.841 58.200 0.031 0.000 0.930 602 S CB 0.365 63.583 63.200 0.029 0.000 0.780 602 S HN 0.072 nan 8.310 nan 0.000 0.498 603 R N 0.171 120.709 120.500 0.063 0.000 3.006 603 R HA 0.407 4.749 4.340 0.004 0.000 0.150 603 R C 0.695 177.032 176.300 0.063 0.000 1.285 603 R CA -0.619 55.540 56.100 0.099 0.000 0.813 603 R CB -1.092 29.329 30.300 0.202 0.000 1.582 603 R HN 0.264 nan 8.270 nan 0.000 0.441 604 Y N 1.684 122.100 120.300 0.193 0.000 2.483 604 Y HA -0.066 4.486 4.550 0.004 0.000 0.291 604 Y C 0.705 176.669 175.900 0.108 0.000 1.143 604 Y CA 1.347 59.551 58.100 0.173 0.000 1.289 604 Y CB -0.355 38.272 38.460 0.278 0.000 0.983 604 Y HN 0.557 nan 8.280 nan 0.000 0.556 605 N N 0.888 119.715 118.700 0.212 0.000 2.688 605 N HA -0.225 4.518 4.740 0.004 0.000 0.258 605 N C 0.513 176.104 175.510 0.136 0.000 1.016 605 N CA 0.331 53.465 53.050 0.140 0.000 0.747 605 N CB -0.972 37.567 38.487 0.087 0.000 0.895 605 N HN 0.633 nan 8.380 nan 0.000 0.543 606 I N -2.478 118.181 120.570 0.149 0.000 3.883 606 I HA 0.059 4.231 4.170 0.004 0.000 0.326 606 I C 1.723 177.916 176.117 0.127 0.000 1.283 606 I CA -0.359 61.004 61.300 0.105 0.000 1.161 606 I CB -0.026 37.994 38.000 0.034 0.000 1.012 606 I HN 0.217 nan 8.210 nan 0.000 0.421 607 L N 1.234 122.552 121.223 0.159 0.000 2.021 607 L HA -0.226 4.116 4.340 0.004 0.000 0.215 607 L C 2.678 179.734 176.870 0.310 0.000 1.074 607 L CA 1.947 56.916 54.840 0.214 0.000 0.760 607 L CB -0.601 41.554 42.059 0.160 0.000 0.889 607 L HN 0.393 nan 8.230 nan 0.000 0.433 608 E N -0.321 120.043 120.200 0.274 0.000 2.017 608 E HA -0.296 4.057 4.350 0.004 0.000 0.193 608 E C 2.098 178.722 176.600 0.041 0.000 0.997 608 E CA 1.526 58.035 56.400 0.182 0.000 0.804 608 E CB -0.091 29.672 29.700 0.105 0.000 0.757 608 E HN 0.447 nan 8.360 nan 0.000 0.448 609 E N 0.497 120.711 120.200 0.022 0.000 2.085 609 E HA -0.195 4.157 4.350 0.004 0.000 0.194 609 E C 2.087 178.650 176.600 -0.061 0.000 0.994 609 E CA 1.261 57.636 56.400 -0.042 0.000 0.801 609 E CB 0.161 29.841 29.700 -0.033 0.000 0.743 609 E HN 0.046 nan 8.360 nan 0.000 0.453 610 V N 1.020 120.953 119.914 0.033 0.000 2.358 610 V HA -0.214 3.908 4.120 0.004 0.000 0.246 610 V C 2.453 178.588 176.094 0.068 0.000 1.047 610 V CA 1.668 64.034 62.300 0.110 0.000 1.035 610 V CB -0.679 31.290 31.823 0.244 0.000 0.658 610 V HN 0.446 nan 8.190 nan 0.000 0.452 611 A N -0.110 122.778 122.820 0.113 0.000 1.933 611 A HA -0.233 4.090 4.320 0.004 0.000 0.218 611 A C 2.272 179.780 177.584 -0.127 0.000 1.175 611 A CA 1.926 54.021 52.037 0.097 0.000 0.628 611 A CB -0.395 18.768 19.000 0.271 0.000 0.814 611 A HN 0.559 nan 8.150 nan 0.000 0.444 612 K N -0.173 120.107 120.400 -0.199 0.000 1.991 612 K HA -0.148 4.174 4.320 0.004 0.000 0.212 612 K C 1.994 178.367 176.600 -0.378 0.000 1.049 612 K CA 1.473 57.596 56.287 -0.273 0.000 0.932 612 K CB -0.219 32.135 32.500 -0.244 0.000 0.717 612 K HN 0.188 nan 8.250 nan 0.000 0.441 613 K N 0.721 120.793 120.400 -0.547 0.000 2.127 613 K HA -0.139 4.184 4.320 0.004 0.000 0.208 613 K C 1.951 177.952 176.600 -0.999 0.000 1.047 613 K CA 1.578 57.242 56.287 -1.039 0.000 0.927 613 K CB -0.251 31.125 32.500 -1.874 0.000 0.716 613 K HN 0.313 nan 8.250 nan 0.000 0.450 614 M N 0.091 119.335 119.600 -0.594 0.000 2.558 614 M HA -0.059 4.423 4.480 0.004 0.000 0.255 614 M C -0.339 175.827 176.300 -0.224 0.000 1.113 614 M CA 0.256 55.356 55.300 -0.333 0.000 1.097 614 M CB -0.346 32.188 32.600 -0.110 0.000 1.426 614 M HN 0.089 nan 8.290 nan 0.000 0.488 615 D N 1.809 122.057 120.400 -0.252 0.000 2.927 615 D HA -0.152 4.491 4.640 0.004 0.000 0.236 615 D C -1.045 175.186 176.300 -0.115 0.000 1.163 615 D CA 0.297 54.184 54.000 -0.189 0.000 0.801 615 D CB -0.562 40.135 40.800 -0.171 0.000 0.975 615 D HN 0.276 nan 8.370 nan 0.000 0.413 616 L N 0.601 121.762 121.223 -0.103 0.000 2.387 616 L HA 0.430 4.772 4.340 0.004 0.000 0.266 616 L C 0.881 177.689 176.870 -0.103 0.000 1.059 616 L CA -0.993 53.831 54.840 -0.027 0.000 0.801 616 L CB 0.776 42.893 42.059 0.097 0.000 1.223 616 L HN 0.123 nan 8.230 nan 0.000 0.456 617 D N 1.664 122.041 120.400 -0.040 0.000 2.359 617 D HA 0.143 4.786 4.640 0.004 0.000 0.250 617 D C 0.328 176.512 176.300 -0.194 0.000 1.264 617 D CA 0.232 54.183 54.000 -0.082 0.000 0.911 617 D CB 0.781 41.581 40.800 -0.001 0.000 1.056 617 D HN 0.357 nan 8.370 nan 0.000 0.499 618 M N 2.768 122.102 119.600 -0.444 0.000 2.453 618 M HA 0.157 4.639 4.480 0.004 0.000 0.239 618 M C 1.616 177.686 176.300 -0.383 0.000 1.151 618 M CA -0.110 54.659 55.300 -0.884 0.000 0.989 618 M CB 0.500 32.415 32.600 -1.141 0.000 1.548 618 M HN 0.168 nan 8.290 nan 0.000 0.479 619 R N 1.795 122.193 120.500 -0.169 0.000 2.119 619 R HA 0.004 4.346 4.340 0.004 0.000 0.222 619 R C 0.265 176.580 176.300 0.026 0.000 1.088 619 R CA 0.867 56.928 56.100 -0.065 0.000 0.984 619 R CB 0.047 30.318 30.300 -0.048 0.000 0.884 619 R HN 0.343 nan 8.270 nan 0.000 0.447 620 K N -0.447 120.008 120.400 0.091 0.000 2.468 620 K HA 0.229 4.552 4.320 0.004 0.000 0.252 620 K C 0.365 177.122 176.600 0.263 0.000 0.932 620 K CA -0.435 55.940 56.287 0.146 0.000 0.794 620 K CB 1.905 34.459 32.500 0.090 0.000 1.241 620 K HN -0.153 nan 8.250 nan 0.000 0.428 621 T N -1.400 113.293 114.554 0.233 0.000 2.778 621 T HA -0.244 4.108 4.350 0.004 0.000 0.269 621 T C 1.793 176.548 174.700 0.091 0.000 1.050 621 T CA 1.856 64.054 62.100 0.163 0.000 1.137 621 T CB -0.638 68.265 68.868 0.058 0.000 0.860 621 T HN 0.674 nan 8.240 nan 0.000 0.468 622 S N 1.999 117.753 115.700 0.090 0.000 2.584 622 S HA -0.071 4.401 4.470 0.004 0.000 0.240 622 S C 2.028 176.675 174.600 0.079 0.000 0.975 622 S CA 0.832 59.070 58.200 0.062 0.000 0.949 622 S CB -0.895 62.337 63.200 0.052 0.000 0.761 622 S HN 0.814 nan 8.310 nan 0.000 0.536 623 S N 1.393 117.175 115.700 0.137 0.000 2.558 623 S HA 0.281 4.753 4.470 0.004 0.000 0.217 623 S C 0.893 175.574 174.600 0.136 0.000 0.975 623 S CA -0.031 58.257 58.200 0.147 0.000 0.912 623 S CB -0.898 62.422 63.200 0.200 0.000 0.776 623 S HN 0.580 nan 8.310 nan 0.000 0.526 624 L N 1.137 122.405 121.223 0.075 0.000 3.717 624 L HA -0.179 4.163 4.340 0.004 0.000 0.414 624 L C 1.646 178.524 176.870 0.012 0.000 1.228 624 L CA 0.703 55.529 54.840 -0.023 0.000 0.918 624 L CB -2.400 39.660 42.059 0.001 0.000 1.865 624 L HN 0.742 nan 8.230 nan 0.000 0.922 625 W N -0.006 121.309 121.300 0.025 0.000 2.358 625 W HA -0.141 4.521 4.660 0.004 0.000 0.303 625 W C 1.757 178.299 176.519 0.038 0.000 1.208 625 W CA 1.310 58.672 57.345 0.028 0.000 1.274 625 W CB -0.743 28.725 29.460 0.013 0.000 1.138 625 W HN 0.250 nan 8.180 nan 0.000 0.515 626 K N 1.034 120.945 120.400 -0.816 0.000 2.063 626 K HA -0.180 4.142 4.320 0.004 0.000 0.208 626 K C 1.510 177.969 176.600 -0.235 0.000 1.048 626 K CA 2.435 58.300 56.287 -0.702 0.000 0.928 626 K CB -0.357 31.557 32.500 -0.977 0.000 0.713 626 K HN 0.073 nan 8.250 nan 0.000 0.442 627 D N 0.496 120.782 120.400 -0.191 0.000 2.144 627 D HA -0.140 4.502 4.640 0.004 0.000 0.200 627 D C 1.987 178.296 176.300 0.015 0.000 0.978 627 D CA 1.023 54.978 54.000 -0.074 0.000 0.833 627 D CB 0.014 40.776 40.800 -0.063 0.000 0.961 627 D HN 0.213 nan 8.370 nan 0.000 0.470 628 Q N 0.214 120.051 119.800 0.060 0.000 2.046 628 Q HA -0.066 4.277 4.340 0.004 0.000 0.200 628 Q C 2.348 178.450 176.000 0.170 0.000 0.975 628 Q CA 1.283 57.162 55.803 0.126 0.000 0.836 628 Q CB -0.199 28.634 28.738 0.159 0.000 0.896 628 Q HN 0.298 nan 8.270 nan 0.000 0.428 629 A N 1.001 123.937 122.820 0.194 0.000 1.940 629 A HA -0.197 4.126 4.320 0.004 0.000 0.219 629 A C 2.063 179.774 177.584 0.212 0.000 1.176 629 A CA 1.202 53.386 52.037 0.245 0.000 0.631 629 A CB -0.665 18.503 19.000 0.281 0.000 0.814 629 A HN 0.340 nan 8.150 nan 0.000 0.446 630 L N 0.005 121.304 121.223 0.126 0.000 2.012 630 L HA -0.143 4.199 4.340 0.004 0.000 0.210 630 L C 2.420 179.350 176.870 0.100 0.000 1.073 630 L CA 2.061 56.955 54.840 0.090 0.000 0.748 630 L CB -0.546 41.520 42.059 0.012 0.000 0.891 630 L HN 0.172 nan 8.230 nan 0.000 0.431 631 V N -0.322 119.654 119.914 0.104 0.000 2.343 631 V HA -0.229 3.894 4.120 0.004 0.000 0.247 631 V C 2.645 178.824 176.094 0.142 0.000 1.051 631 V CA 1.717 64.083 62.300 0.109 0.000 1.036 631 V CB -0.733 31.156 31.823 0.110 0.000 0.654 631 V HN 0.444 nan 8.190 nan 0.000 0.451 632 E N 0.159 120.487 120.200 0.213 0.000 2.051 632 E HA -0.170 4.182 4.350 0.004 0.000 0.192 632 E C 2.150 178.878 176.600 0.213 0.000 0.991 632 E CA 1.405 57.981 56.400 0.294 0.000 0.799 632 E CB -0.404 29.552 29.700 0.426 0.000 0.748 632 E HN 0.583 nan 8.360 nan 0.000 0.449 633 I N 1.638 122.356 120.570 0.247 0.000 2.208 633 I HA -0.274 3.898 4.170 0.004 0.000 0.245 633 I C 2.079 178.249 176.117 0.089 0.000 1.097 633 I CA 0.957 62.402 61.300 0.241 0.000 1.363 633 I CB -0.303 37.914 38.000 0.362 0.000 1.051 633 I HN 0.075 nan 8.210 nan 0.000 0.413 634 N N 0.680 119.419 118.700 0.066 0.000 2.331 634 N HA -0.035 4.707 4.740 0.004 0.000 0.180 634 N C 1.980 177.479 175.510 -0.018 0.000 1.019 634 N CA 1.116 54.170 53.050 0.006 0.000 0.881 634 N CB 0.096 38.587 38.487 0.007 0.000 0.972 634 N HN 0.361 nan 8.380 nan 0.000 0.435 635 I N 1.230 121.783 120.570 -0.029 0.000 2.315 635 I HA -0.197 3.975 4.170 0.004 0.000 0.248 635 I C 2.362 178.364 176.117 -0.193 0.000 1.117 635 I CA 0.597 61.832 61.300 -0.109 0.000 1.404 635 I CB -0.101 37.802 38.000 -0.162 0.000 1.071 635 I HN 0.044 nan 8.210 nan 0.000 0.419 636 A N 0.176 122.843 122.820 -0.256 0.000 1.898 636 A HA -0.137 4.185 4.320 0.004 0.000 0.216 636 A C 2.393 179.934 177.584 -0.071 0.000 1.181 636 A CA 1.547 53.392 52.037 -0.321 0.000 0.620 636 A CB -0.869 17.647 19.000 -0.807 0.000 0.819 636 A HN 0.224 nan 8.150 nan 0.000 0.442 637 V N 0.118 120.011 119.914 -0.036 0.000 2.295 637 V HA -0.262 3.860 4.120 0.004 0.000 0.246 637 V C 2.583 178.681 176.094 0.008 0.000 1.049 637 V CA 2.008 64.312 62.300 0.007 0.000 1.024 637 V CB -0.802 30.930 31.823 -0.151 0.000 0.648 637 V HN 0.564 nan 8.190 nan 0.000 0.447 638 L N -1.333 119.869 121.223 -0.036 0.000 2.046 638 L HA -0.223 4.120 4.340 0.004 0.000 0.208 638 L C 2.510 179.423 176.870 0.072 0.000 1.077 638 L CA 2.068 56.905 54.840 -0.005 0.000 0.747 638 L CB -0.725 41.329 42.059 -0.008 0.000 0.896 638 L HN 0.413 nan 8.230 nan 0.000 0.432 639 Y N 0.605 120.859 120.300 -0.078 0.000 2.145 639 Y HA -0.280 4.272 4.550 0.004 0.000 0.286 639 Y C 2.757 178.644 175.900 -0.021 0.000 1.145 639 Y CA 1.728 59.773 58.100 -0.091 0.000 1.148 639 Y CB -0.325 38.011 38.460 -0.207 0.000 0.981 639 Y HN 0.089 nan 8.280 nan 0.000 0.507 640 S N 0.136 115.808 115.700 -0.046 0.000 2.348 640 S HA -0.166 4.306 4.470 0.004 0.000 0.221 640 S C 1.813 176.389 174.600 -0.040 0.000 1.033 640 S CA 1.481 59.626 58.200 -0.092 0.000 1.010 640 S CB -0.837 62.418 63.200 0.092 0.000 0.891 640 S HN 0.418 nan 8.310 nan 0.000 0.442 641 F N 2.073 121.962 119.950 -0.102 0.000 2.095 641 F HA -0.123 4.406 4.527 0.004 0.000 0.298 641 F C 2.708 178.448 175.800 -0.100 0.000 1.104 641 F CA 1.187 59.148 58.000 -0.065 0.000 1.232 641 F CB -0.748 38.240 39.000 -0.020 0.000 0.987 641 F HN 0.222 nan 8.300 nan 0.000 0.475 642 Q N -0.736 119.105 119.800 0.067 0.000 2.084 642 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 642 Q C 2.348 178.273 176.000 -0.125 0.000 0.978 642 Q CA 1.826 57.611 55.803 -0.030 0.000 0.844 642 Q CB -0.375 28.345 28.738 -0.031 0.000 0.898 642 Q HN 0.270 nan 8.270 nan 0.000 0.426 643 S N 0.932 116.479 115.700 -0.256 0.000 2.402 643 S HA -0.102 4.370 4.470 0.004 0.000 0.229 643 S C 0.888 175.371 174.600 -0.194 0.000 1.021 643 S CA 1.094 59.111 58.200 -0.305 0.000 0.974 643 S CB -0.024 62.841 63.200 -0.558 0.000 0.800 643 S HN 0.313 nan 8.310 nan 0.000 0.484 644 D N 0.671 120.966 120.400 -0.175 0.000 2.328 644 D HA 0.155 4.798 4.640 0.004 0.000 0.221 644 D C 0.052 176.282 176.300 -0.117 0.000 1.072 644 D CA 0.115 54.027 54.000 -0.148 0.000 0.850 644 D CB -0.007 40.682 40.800 -0.185 0.000 0.922 644 D HN 0.277 nan 8.370 nan 0.000 0.516 645 K N -0.479 119.864 120.400 -0.095 0.000 3.071 645 K HA -0.136 4.187 4.320 0.004 0.000 0.265 645 K C -0.771 175.794 176.600 -0.058 0.000 1.060 645 K CA 0.121 56.366 56.287 -0.070 0.000 0.767 645 K CB -1.675 30.784 32.500 -0.068 0.000 1.241 645 K HN 0.031 nan 8.250 nan 0.000 0.486 646 V N 1.404 121.293 119.914 -0.041 0.000 2.398 646 V HA 0.134 4.256 4.120 0.004 0.000 0.286 646 V C 0.834 177.008 176.094 0.134 0.000 1.026 646 V CA -0.657 61.647 62.300 0.008 0.000 0.868 646 V CB 1.787 33.534 31.823 -0.128 0.000 0.982 646 V HN 0.224 nan 8.190 nan 0.000 0.443 647 T N 6.443 121.033 114.554 0.060 0.000 2.933 647 T HA 0.390 4.742 4.350 0.004 0.000 0.306 647 T C -0.214 174.564 174.700 0.130 0.000 1.045 647 T CA 0.833 62.897 62.100 -0.061 0.000 1.143 647 T CB 0.186 68.847 68.868 -0.345 0.000 1.003 647 T HN 0.605 nan 8.240 nan 0.000 0.540 648 I N 1.899 122.488 120.570 0.032 0.000 2.842 648 I HA 0.588 4.760 4.170 0.004 0.000 0.296 648 I C -1.692 174.472 176.117 0.078 0.000 1.538 648 I CA -0.908 60.464 61.300 0.120 0.000 0.994 648 I CB 1.837 39.844 38.000 0.011 0.000 1.372 648 I HN 0.479 nan 8.210 nan 0.000 0.478 649 V N 4.834 124.845 119.914 0.162 0.000 2.789 649 V HA 0.520 4.642 4.120 0.004 0.000 0.311 649 V C -1.260 174.890 176.094 0.093 0.000 1.073 649 V CA -0.244 62.144 62.300 0.146 0.000 0.921 649 V CB 2.297 34.287 31.823 0.279 0.000 1.009 649 V HN 0.880 nan 8.190 nan 0.000 0.426 650 D N 3.593 124.023 120.400 0.051 0.000 2.354 650 D HA 0.237 4.879 4.640 0.004 0.000 0.247 650 D C 1.228 177.519 176.300 -0.015 0.000 1.138 650 D CA 0.009 54.017 54.000 0.012 0.000 0.958 650 D CB 0.561 41.334 40.800 -0.046 0.000 1.144 650 D HN 0.736 nan 8.370 nan 0.000 0.458 651 H N 0.033 119.036 119.070 -0.112 0.000 2.489 651 H HA -0.138 4.421 4.556 0.004 0.000 0.293 651 H C 0.906 176.127 175.328 -0.179 0.000 1.066 651 H CA 1.246 57.193 56.048 -0.169 0.000 1.305 651 H CB -0.532 29.076 29.762 -0.257 0.000 1.386 651 H HN 0.520 nan 8.280 nan 0.000 0.551 652 H N 0.804 119.683 119.070 -0.319 0.000 2.284 652 H HA -0.068 4.490 4.556 0.004 0.000 0.304 652 H C 2.513 177.824 175.328 -0.028 0.000 1.069 652 H CA 1.401 57.360 56.048 -0.149 0.000 1.327 652 H CB -0.283 29.360 29.762 -0.199 0.000 1.387 652 H HN 0.385 nan 8.280 nan 0.000 0.498 653 S N 0.608 116.362 115.700 0.090 0.000 2.359 653 S HA -0.183 4.290 4.470 0.004 0.000 0.224 653 S C 2.440 177.110 174.600 0.117 0.000 1.035 653 S CA 1.481 59.737 58.200 0.093 0.000 1.018 653 S CB -0.384 62.861 63.200 0.075 0.000 0.876 653 S HN 0.481 nan 8.310 nan 0.000 0.448 654 A N 0.750 123.640 122.820 0.116 0.000 1.908 654 A HA -0.105 4.218 4.320 0.004 0.000 0.218 654 A C 2.517 180.206 177.584 0.175 0.000 1.181 654 A CA 2.573 54.700 52.037 0.150 0.000 0.627 654 A CB -1.678 17.401 19.000 0.132 0.000 0.818 654 A HN 0.818 nan 8.150 nan 0.000 0.445 655 T N -2.351 112.291 114.554 0.146 0.000 2.904 655 T HA -0.097 4.255 4.350 0.004 0.000 0.267 655 T C 1.740 176.578 174.700 0.231 0.000 1.059 655 T CA 1.392 63.605 62.100 0.189 0.000 1.137 655 T CB -0.278 68.665 68.868 0.126 0.000 0.879 655 T HN 0.622 nan 8.240 nan 0.000 0.467 656 E N 1.118 121.424 120.200 0.176 0.000 2.077 656 E HA -0.122 4.230 4.350 0.004 0.000 0.193 656 E C 2.277 178.967 176.600 0.150 0.000 0.989 656 E CA 1.247 57.738 56.400 0.152 0.000 0.800 656 E CB -0.200 29.571 29.700 0.119 0.000 0.746 656 E HN 0.526 nan 8.360 nan 0.000 0.452 657 S N 0.107 115.906 115.700 0.164 0.000 2.383 657 S HA -0.117 4.355 4.470 0.004 0.000 0.227 657 S C 1.460 176.174 174.600 0.191 0.000 1.026 657 S CA 0.857 59.151 58.200 0.157 0.000 0.981 657 S CB -0.386 62.909 63.200 0.159 0.000 0.818 657 S HN 0.383 nan 8.310 nan 0.000 0.472 658 F N 2.486 122.509 119.950 0.121 0.000 2.171 658 F HA -0.100 4.429 4.527 0.004 0.000 0.300 658 F C 1.790 177.690 175.800 0.166 0.000 1.090 658 F CA 1.001 59.094 58.000 0.154 0.000 1.293 658 F CB -0.238 38.833 39.000 0.118 0.000 1.013 658 F HN 0.096 nan 8.300 nan 0.000 0.486 659 I N 0.574 121.189 120.570 0.076 0.000 2.226 659 I HA -0.269 3.903 4.170 0.004 0.000 0.245 659 I C 2.232 178.304 176.117 -0.075 0.000 1.100 659 I CA 1.447 62.738 61.300 -0.016 0.000 1.374 659 I CB -1.227 36.832 38.000 0.098 0.000 1.057 659 I HN 0.210 nan 8.210 nan 0.000 0.413 660 K N -0.422 119.975 120.400 -0.006 0.000 2.057 660 K HA -0.237 4.086 4.320 0.004 0.000 0.207 660 K C 2.176 178.759 176.600 -0.029 0.000 1.049 660 K CA 1.428 57.714 56.287 -0.003 0.000 0.931 660 K CB -0.373 32.150 32.500 0.038 0.000 0.714 660 K HN 0.317 nan 8.250 nan 0.000 0.440 661 H N 1.188 120.181 119.070 -0.127 0.000 2.321 661 H HA -0.095 4.463 4.556 0.004 0.000 0.300 661 H C 2.059 177.262 175.328 -0.209 0.000 1.087 661 H CA 2.131 58.091 56.048 -0.148 0.000 1.319 661 H CB -0.129 29.534 29.762 -0.166 0.000 1.379 661 H HN 0.074 nan 8.280 nan 0.000 0.501 662 M N 0.137 119.395 119.600 -0.570 0.000 2.080 662 M HA -0.191 4.291 4.480 0.004 0.000 0.260 662 M C 1.989 178.212 176.300 -0.130 0.000 1.068 662 M CA 2.217 57.237 55.300 -0.467 0.000 1.109 662 M CB -0.066 32.260 32.600 -0.457 0.000 1.342 662 M HN 0.459 nan 8.290 nan 0.000 0.405 663 E N 0.018 120.144 120.200 -0.124 0.000 2.077 663 E HA -0.244 4.109 4.350 0.004 0.000 0.193 663 E C 1.717 178.306 176.600 -0.019 0.000 0.989 663 E CA 1.582 57.948 56.400 -0.056 0.000 0.800 663 E CB -0.322 29.336 29.700 -0.069 0.000 0.746 663 E HN 0.582 nan 8.360 nan 0.000 0.452 664 N N 0.853 119.510 118.700 -0.070 0.000 2.104 664 N HA -0.195 4.547 4.740 0.004 0.000 0.190 664 N C 1.672 177.142 175.510 -0.067 0.000 1.024 664 N CA 1.256 54.276 53.050 -0.050 0.000 0.853 664 N CB 0.095 38.560 38.487 -0.036 0.000 1.008 664 N HN 0.078 nan 8.380 nan 0.000 0.424 665 E N -0.585 119.506 120.200 -0.182 0.000 2.077 665 E HA -0.181 4.171 4.350 0.004 0.000 0.193 665 E C 1.821 178.354 176.600 -0.112 0.000 0.989 665 E CA 0.915 57.187 56.400 -0.213 0.000 0.800 665 E CB -0.470 28.974 29.700 -0.426 0.000 0.746 665 E HN 0.559 nan 8.360 nan 0.000 0.452 666 Y N 1.131 121.354 120.300 -0.128 0.000 2.165 666 Y HA -0.188 4.364 4.550 0.004 0.000 0.286 666 Y C 2.637 178.516 175.900 -0.035 0.000 1.155 666 Y CA 1.659 59.725 58.100 -0.057 0.000 1.164 666 Y CB -0.100 38.336 38.460 -0.040 0.000 0.978 666 Y HN -0.023 nan 8.280 nan 0.000 0.513 667 R N -1.104 119.466 120.500 0.117 0.000 2.073 667 R HA -0.119 4.223 4.340 0.004 0.000 0.229 667 R C 2.396 178.712 176.300 0.027 0.000 1.120 667 R CA 1.569 57.707 56.100 0.063 0.000 0.967 667 R CB -0.732 29.593 30.300 0.041 0.000 0.862 667 R HN 0.550 nan 8.270 nan 0.000 0.436 668 C N -1.339 117.966 119.300 0.007 0.000 2.512 668 C HA 0.290 4.753 4.460 0.004 0.000 0.276 668 C C 2.154 177.135 174.990 -0.016 0.000 1.368 668 C CA -0.127 58.892 59.018 0.003 0.000 1.755 668 C CB -0.167 27.584 27.740 0.017 0.000 2.008 668 C HN 0.330 nan 8.230 nan 0.000 0.511 669 R N 0.164 120.635 120.500 -0.049 0.000 2.394 669 R HA 0.322 4.664 4.340 0.004 0.000 0.220 669 R C 1.558 177.799 176.300 -0.098 0.000 0.887 669 R CA 0.897 56.950 56.100 -0.078 0.000 1.034 669 R CB 0.370 30.597 30.300 -0.123 0.000 1.179 669 R HN 0.663 nan 8.270 nan 0.000 0.561 670 G N -0.151 108.594 108.800 -0.092 0.000 2.141 670 G HA2 -0.151 3.811 3.960 0.004 0.000 0.242 670 G HA3 -0.151 3.811 3.960 0.004 0.000 0.242 670 G C 0.118 174.883 174.900 -0.226 0.000 0.982 670 G CA 0.019 45.064 45.100 -0.091 0.000 0.662 670 G HN 0.800 nan 8.290 nan 0.000 0.527 671 G N -2.404 106.130 108.800 -0.443 0.000 2.336 671 G HA2 0.531 4.494 3.960 0.004 0.000 0.300 671 G HA3 0.531 4.494 3.960 0.004 0.000 0.300 671 G C -0.849 173.678 174.900 -0.621 0.000 1.375 671 G CA 0.387 44.989 45.100 -0.829 0.000 0.885 671 G HN 1.841 nan 8.290 nan 0.000 0.599 672 C N 2.437 121.394 119.300 -0.572 0.000 3.220 672 C HA 0.610 5.072 4.460 0.004 0.000 0.352 672 C C -2.487 172.373 174.990 -0.216 0.000 1.031 672 C CA -1.136 57.707 59.018 -0.292 0.000 1.338 672 C CB 0.553 28.163 27.740 -0.218 0.000 1.763 672 C HN 0.702 nan 8.230 nan 0.000 0.548 673 P HA 0.376 nan 4.420 nan 0.000 0.264 673 P C -0.550 176.634 177.300 -0.194 0.000 1.193 673 P CA 0.706 63.413 63.100 -0.656 0.000 0.763 673 P CB 1.079 32.133 31.700 -1.076 0.000 0.810 674 A N 2.492 125.274 122.820 -0.063 0.000 2.488 674 A HA 0.397 4.719 4.320 0.004 0.000 0.298 674 A C -1.013 176.625 177.584 0.090 0.000 1.044 674 A CA -0.565 51.529 52.037 0.096 0.000 0.693 674 A CB 1.292 20.485 19.000 0.321 0.000 1.272 674 A HN 0.451 nan 8.150 nan 0.000 0.402 675 D N 2.003 122.446 120.400 0.072 0.000 2.456 675 D HA 0.130 4.772 4.640 0.004 0.000 0.219 675 D C 0.839 177.273 176.300 0.223 0.000 1.126 675 D CA -0.498 53.578 54.000 0.127 0.000 0.890 675 D CB 0.229 41.055 40.800 0.043 0.000 1.025 675 D HN 0.589 nan 8.370 nan 0.000 0.511 676 W N 3.845 125.185 121.300 0.068 0.000 2.304 676 W HA -0.298 4.365 4.660 0.004 0.000 0.315 676 W C 1.739 178.297 176.519 0.067 0.000 1.233 676 W CA 1.350 58.725 57.345 0.050 0.000 1.261 676 W CB -0.041 29.426 29.460 0.012 0.000 1.150 676 W HN 0.298 nan 8.180 nan 0.000 0.494 677 V N -0.488 119.736 119.914 0.517 0.000 2.453 677 V HA -0.324 3.798 4.120 0.004 0.000 0.252 677 V C 1.542 177.756 176.094 0.200 0.000 1.068 677 V CA 2.159 64.701 62.300 0.403 0.000 1.070 677 V CB -0.905 31.161 31.823 0.406 0.000 0.664 677 V HN 0.332 nan 8.190 nan 0.000 0.461 678 W N -1.601 119.689 121.300 -0.017 0.000 2.683 678 W HA 0.243 4.905 4.660 0.004 0.000 0.267 678 W C 2.173 178.591 176.519 -0.169 0.000 1.243 678 W CA -0.126 57.178 57.345 -0.068 0.000 1.380 678 W CB -0.158 29.286 29.460 -0.026 0.000 1.063 678 W HN 0.064 nan 8.180 nan 0.000 0.599 679 I N 0.099 120.647 120.570 -0.037 0.000 2.252 679 I HA -0.115 4.057 4.170 0.004 0.000 0.245 679 I C 0.732 176.656 176.117 -0.321 0.000 1.102 679 I CA 0.872 62.019 61.300 -0.257 0.000 1.385 679 I CB -1.637 36.135 38.000 -0.380 0.000 1.064 679 I HN -0.416 nan 8.210 nan 0.000 0.414 680 V N 3.870 123.496 119.914 -0.479 0.000 2.540 680 V HA 0.022 4.144 4.120 0.004 0.000 0.297 680 V C -1.854 174.062 176.094 -0.296 0.000 1.024 680 V CA -0.891 61.112 62.300 -0.495 0.000 1.105 680 V CB -0.184 31.100 31.823 -0.900 0.000 0.938 680 V HN 0.141 nan 8.190 nan 0.000 0.482 681 P HA 0.083 nan 4.420 nan 0.000 0.268 681 P C -1.806 175.366 177.300 -0.214 0.000 1.208 681 P CA -0.941 62.036 63.100 -0.205 0.000 0.777 681 P CB 0.068 31.650 31.700 -0.197 0.000 0.875 682 P HA 0.000 nan 4.420 nan 0.000 0.242 682 P C -0.041 177.148 177.300 -0.185 0.000 1.197 682 P CA 1.121 64.103 63.100 -0.195 0.000 0.765 682 P CB 0.003 31.583 31.700 -0.200 0.000 0.936 683 M N -5.004 114.452 119.600 -0.239 0.000 2.575 683 M HA 0.510 4.992 4.480 0.004 0.000 0.284 683 M C -0.286 175.897 176.300 -0.196 0.000 1.253 683 M CA -0.672 54.501 55.300 -0.211 0.000 0.861 683 M CB 1.803 34.255 32.600 -0.248 0.000 1.733 683 M HN -0.382 nan 8.290 nan 0.000 0.462 684 S N 0.384 116.023 115.700 -0.101 0.000 3.521 684 S HA -0.194 4.278 4.470 0.004 0.000 0.362 684 S C 1.126 175.697 174.600 -0.047 0.000 1.044 684 S CA 0.876 59.058 58.200 -0.030 0.000 1.091 684 S CB -2.033 61.220 63.200 0.089 0.000 0.908 684 S HN 1.198 nan 8.310 nan 0.000 0.473 685 G N 2.403 111.150 108.800 -0.088 0.000 2.681 685 G HA2 -0.361 3.601 3.960 0.004 0.000 0.220 685 G HA3 -0.361 3.601 3.960 0.004 0.000 0.220 685 G C 1.475 176.252 174.900 -0.204 0.000 1.210 685 G CA 1.652 46.709 45.100 -0.071 0.000 0.783 685 G HN 1.291 nan 8.290 nan 0.000 0.609 686 S N 0.782 116.089 115.700 -0.656 0.000 2.555 686 S HA 0.026 4.499 4.470 0.004 0.000 0.230 686 S C 2.081 176.655 174.600 -0.042 0.000 0.978 686 S CA 1.001 58.701 58.200 -0.834 0.000 0.934 686 S CB -0.434 62.047 63.200 -1.198 0.000 0.766 686 S HN 0.770 nan 8.310 nan 0.000 0.533 687 I N 0.808 121.391 120.570 0.022 0.000 3.810 687 I HA 0.242 4.415 4.170 0.004 0.000 0.322 687 I C 0.343 176.602 176.117 0.236 0.000 1.288 687 I CA -0.305 61.084 61.300 0.149 0.000 1.143 687 I CB -0.720 37.365 38.000 0.142 0.000 1.012 687 I HN 0.207 nan 8.210 nan 0.000 0.423 688 T N -1.770 112.915 114.554 0.219 0.000 2.888 688 T HA 0.455 4.807 4.350 0.004 0.000 0.284 688 T C -1.574 173.304 174.700 0.297 0.000 1.017 688 T CA -1.933 60.305 62.100 0.230 0.000 1.022 688 T CB 1.901 70.849 68.868 0.134 0.000 1.013 688 T HN -0.095 nan 8.240 nan 0.000 0.465 689 P HA -0.087 nan 4.420 nan 0.000 0.220 689 P C 1.762 179.267 177.300 0.341 0.000 1.148 689 P CA 0.952 64.249 63.100 0.327 0.000 0.803 689 P CB -0.289 31.546 31.700 0.225 0.000 0.782 690 V N -3.801 116.261 119.914 0.247 0.000 2.626 690 V HA -0.182 3.940 4.120 0.004 0.000 0.252 690 V C 2.372 178.550 176.094 0.140 0.000 1.067 690 V CA 1.132 63.542 62.300 0.184 0.000 1.081 690 V CB -2.247 29.609 31.823 0.054 0.000 0.686 690 V HN -0.108 nan 8.190 nan 0.000 0.468 691 F N 1.690 121.614 119.950 -0.044 0.000 2.161 691 F HA -0.169 4.360 4.527 0.003 0.000 0.300 691 F C 2.446 178.356 175.800 0.182 0.000 1.089 691 F CA 2.222 60.207 58.000 -0.025 0.000 1.282 691 F CB -0.226 38.647 39.000 -0.211 0.000 1.010 691 F HN 0.274 nan 8.300 nan 0.000 0.485 692 H N -1.037 118.382 119.070 0.582 0.000 2.539 692 H HA 0.099 4.657 4.556 0.004 0.000 0.267 692 H C 0.313 175.894 175.328 0.422 0.000 0.982 692 H CA 0.233 56.574 56.048 0.487 0.000 1.146 692 H CB -0.143 29.871 29.762 0.419 0.000 1.382 692 H HN 0.254 nan 8.280 nan 0.000 0.577 693 Q N 2.006 122.086 119.800 0.467 0.000 2.303 693 Q HA 0.148 4.490 4.340 0.004 0.000 0.257 693 Q C -0.554 175.686 176.000 0.400 0.000 0.941 693 Q CA -0.372 55.657 55.803 0.378 0.000 0.931 693 Q CB 0.776 29.702 28.738 0.314 0.000 1.215 693 Q HN 0.240 nan 8.270 nan 0.000 0.437 694 E N 3.550 123.933 120.200 0.305 0.000 2.383 694 E HA 0.290 4.642 4.350 0.004 0.000 0.264 694 E C -0.451 176.297 176.600 0.247 0.000 1.050 694 E CA 0.208 56.750 56.400 0.236 0.000 0.896 694 E CB 0.884 30.711 29.700 0.213 0.000 0.982 694 E HN 0.601 nan 8.360 nan 0.000 0.424 695 M N 1.934 121.683 119.600 0.248 0.000 2.631 695 M HA 0.446 4.928 4.480 0.004 0.000 0.288 695 M C -1.109 175.314 176.300 0.206 0.000 1.260 695 M CA -0.734 54.729 55.300 0.271 0.000 0.842 695 M CB 1.816 34.618 32.600 0.337 0.000 1.743 695 M HN 0.231 nan 8.290 nan 0.000 0.461 696 L N 1.374 122.720 121.223 0.205 0.000 2.356 696 L HA 0.505 4.847 4.340 0.004 0.000 0.277 696 L C -0.783 176.132 176.870 0.074 0.000 0.996 696 L CA -0.425 54.526 54.840 0.184 0.000 0.822 696 L CB 1.772 44.005 42.059 0.291 0.000 1.256 696 L HN 0.708 nan 8.230 nan 0.000 0.413 697 N N 3.135 121.884 118.700 0.082 0.000 2.424 697 N HA 0.535 5.277 4.740 0.004 0.000 0.271 697 N C -1.704 173.846 175.510 0.068 0.000 0.985 697 N CA -0.403 52.634 53.050 -0.022 0.000 0.921 697 N CB 1.183 39.688 38.487 0.030 0.000 1.149 697 N HN 0.472 nan 8.380 nan 0.000 0.492 698 Y N 0.096 120.410 120.300 0.023 0.000 2.638 698 Y HA 0.491 5.044 4.550 0.004 0.000 0.335 698 Y C -1.275 174.620 175.900 -0.008 0.000 1.155 698 Y CA -1.377 56.731 58.100 0.012 0.000 1.046 698 Y CB 0.795 39.274 38.460 0.030 0.000 1.303 698 Y HN 0.215 nan 8.280 nan 0.000 0.460 699 R N 2.199 122.815 120.500 0.192 0.000 2.255 699 R HA 0.683 5.026 4.340 0.004 0.000 0.326 699 R C -1.298 175.070 176.300 0.112 0.000 0.986 699 R CA -0.563 55.585 56.100 0.081 0.000 0.847 699 R CB 1.229 31.545 30.300 0.027 0.000 1.111 699 R HN 0.647 nan 8.270 nan 0.000 0.452 700 L N 1.789 123.053 121.223 0.069 0.000 2.330 700 L HA 0.580 4.923 4.340 0.004 0.000 0.271 700 L C 0.351 177.224 176.870 0.004 0.000 1.013 700 L CA -0.893 53.982 54.840 0.059 0.000 0.816 700 L CB 2.242 44.341 42.059 0.066 0.000 1.287 700 L HN 0.663 nan 8.230 nan 0.000 0.435 701 T N -1.147 113.416 114.554 0.015 0.000 2.918 701 T HA 0.601 4.953 4.350 0.004 0.000 0.286 701 T C -2.650 172.078 174.700 0.046 0.000 1.026 701 T CA -2.218 59.881 62.100 -0.001 0.000 1.031 701 T CB 1.654 70.527 68.868 0.008 0.000 1.046 701 T HN 0.195 nan 8.240 nan 0.000 0.479 702 P HA 0.331 nan 4.420 nan 0.000 0.269 702 P C -0.546 176.655 177.300 -0.166 0.000 1.217 702 P CA -0.174 62.876 63.100 -0.083 0.000 0.783 702 P CB 0.450 32.089 31.700 -0.103 0.000 0.898 703 S N -0.275 115.271 115.700 -0.256 0.000 2.588 703 S HA 0.624 5.096 4.470 0.004 0.000 0.269 703 S C -1.398 172.961 174.600 -0.402 0.000 1.157 703 S CA -0.858 57.169 58.200 -0.290 0.000 0.824 703 S CB 0.648 63.760 63.200 -0.147 0.000 1.126 703 S HN 0.134 nan 8.310 nan 0.000 0.464 704 F N 1.349 121.222 119.950 -0.129 0.000 2.420 704 F HA 0.611 5.140 4.527 0.004 0.000 0.342 704 F C 0.808 176.488 175.800 -0.201 0.000 1.113 704 F CA -0.248 57.675 58.000 -0.128 0.000 1.059 704 F CB 1.349 40.257 39.000 -0.153 0.000 1.128 704 F HN 0.491 nan 8.300 nan 0.000 0.475 705 E N 2.379 122.584 120.200 0.009 0.000 2.336 705 E HA 0.281 4.633 4.350 0.004 0.000 0.267 705 E C -1.216 175.324 176.600 -0.100 0.000 0.906 705 E CA -0.897 55.419 56.400 -0.140 0.000 0.781 705 E CB 2.043 31.707 29.700 -0.060 0.000 1.261 705 E HN 0.500 nan 8.360 nan 0.000 0.436 706 Y N 0.869 121.179 120.300 0.016 0.000 2.314 706 Y HA 0.145 4.697 4.550 0.004 0.000 0.334 706 Y C 1.074 176.961 175.900 -0.021 0.000 1.266 706 Y CA -0.228 57.869 58.100 -0.005 0.000 1.391 706 Y CB 0.975 39.423 38.460 -0.020 0.000 1.306 706 Y HN 0.303 nan 8.280 nan 0.000 0.558 707 Q N 1.994 121.873 119.800 0.133 0.000 2.416 707 Q HA 0.525 4.867 4.340 0.004 0.000 0.281 707 Q C -3.083 172.874 176.000 -0.072 0.000 1.067 707 Q CA -2.405 53.407 55.803 0.015 0.000 0.809 707 Q CB 2.091 30.823 28.738 -0.010 0.000 1.418 707 Q HN 0.319 nan 8.270 nan 0.000 0.411 708 P HA 0.027 nan 4.420 nan 0.000 0.269 708 P C -0.730 176.344 177.300 -0.378 0.000 1.209 708 P CA 0.034 63.009 63.100 -0.208 0.000 0.776 708 P CB 0.497 32.093 31.700 -0.174 0.000 0.876 709 D N 3.676 123.744 120.400 -0.554 0.000 2.488 709 D HA -0.019 4.623 4.640 0.004 0.000 0.238 709 D C -0.922 174.704 176.300 -1.122 0.000 1.138 709 D CA -0.762 52.604 54.000 -1.057 0.000 0.873 709 D CB 0.648 40.467 40.800 -1.635 0.000 1.183 709 D HN 0.312 nan 8.370 nan 0.000 0.458 710 P HA -0.162 nan 4.420 nan 0.000 0.216 710 P C 1.396 178.062 177.300 -1.056 0.000 1.150 710 P CA 1.311 63.720 63.100 -1.151 0.000 0.837 710 P CB -0.159 30.527 31.700 -1.690 0.000 0.786 711 W N 0.437 121.255 121.300 -0.803 0.000 2.525 711 W HA 0.086 4.748 4.660 0.004 0.000 0.259 711 W C 1.241 177.762 176.519 0.005 0.000 1.253 711 W CA 0.401 57.600 57.345 -0.244 0.000 1.262 711 W CB -2.063 27.453 29.460 0.094 0.000 1.122 711 W HN -0.148 nan 8.180 nan 0.000 0.607 712 N N 0.190 118.756 118.700 -0.224 0.000 2.373 712 N HA -0.016 4.726 4.740 0.004 0.000 0.181 712 N C 1.407 176.891 175.510 -0.043 0.000 1.082 712 N CA 1.841 54.868 53.050 -0.038 0.000 0.885 712 N CB -0.027 38.382 38.487 -0.130 0.000 0.977 712 N HN 0.491 nan 8.380 nan 0.000 0.462 713 T N -4.059 110.428 114.554 -0.113 0.000 2.954 713 T HA 0.063 4.416 4.350 0.004 0.000 0.252 713 T C 0.548 175.229 174.700 -0.032 0.000 0.983 713 T CA -0.218 61.837 62.100 -0.075 0.000 0.941 713 T CB -0.116 68.676 68.868 -0.127 0.000 1.141 713 T HN 0.053 nan 8.240 nan 0.000 0.500 714 H N 1.864 120.847 119.070 -0.145 0.000 2.964 714 H HA 0.415 4.974 4.556 0.004 0.000 0.328 714 H C -0.525 174.732 175.328 -0.119 0.000 1.030 714 H CA -0.007 55.944 56.048 -0.162 0.000 1.445 714 H CB 0.479 30.118 29.762 -0.205 0.000 1.449 714 H HN 0.075 nan 8.280 nan 0.000 0.581 715 V N 7.264 126.731 119.914 -0.744 0.000 2.353 715 V HA 0.023 4.145 4.120 0.004 0.000 0.264 715 V C -0.264 175.362 176.094 -0.780 0.000 1.049 715 V CA -0.547 61.462 62.300 -0.485 0.000 0.896 715 V CB -0.416 31.236 31.823 -0.285 0.000 1.025 715 V HN 0.736 nan 8.190 nan 0.000 0.475 716 W N 4.943 126.067 121.300 -0.293 0.000 2.251 716 W HA 0.284 4.946 4.660 0.004 0.000 0.327 716 W C 1.150 177.632 176.519 -0.062 0.000 1.361 716 W CA -0.315 56.981 57.345 -0.082 0.000 1.234 716 W CB 0.585 30.091 29.460 0.077 0.000 1.212 716 W HN 0.446 nan 8.180 nan 0.000 0.557 717 K N 2.243 122.756 120.400 0.189 0.000 2.308 717 K HA 0.320 4.642 4.320 0.004 0.000 0.197 717 K C 0.908 177.598 176.600 0.150 0.000 1.049 717 K CA 0.739 57.094 56.287 0.115 0.000 0.991 717 K CB 0.010 32.546 32.500 0.060 0.000 0.836 717 K HN 0.670 nan 8.250 nan 0.000 0.500 718 G N 0.000 108.940 108.800 0.233 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 45.197 45.100 0.162 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925