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 3jx4_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.120 176.300 -0.300 0.000 0.893 299 R CA 0.000 55.797 56.100 -0.506 0.000 0.921 299 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 300 F N 4.427 124.438 119.950 0.102 0.000 2.450 300 F HA 0.590 5.119 4.527 0.004 0.000 0.332 300 F C 0.173 176.027 175.800 0.090 0.000 1.093 300 F CA -1.053 57.024 58.000 0.128 0.000 1.003 300 F CB 1.462 40.505 39.000 0.071 0.000 1.151 300 F HN 0.065 nan 8.300 nan 0.000 0.474 301 L N 3.002 124.384 121.223 0.265 0.000 2.386 301 L HA 0.503 4.845 4.340 0.004 0.000 0.271 301 L C -0.736 176.218 176.870 0.141 0.000 0.993 301 L CA -0.914 53.984 54.840 0.098 0.000 0.819 301 L CB 2.301 44.295 42.059 -0.108 0.000 1.294 301 L HN 0.617 nan 8.230 nan 0.000 0.414 302 K N 2.632 123.091 120.400 0.097 0.000 2.164 302 K HA 0.695 5.017 4.320 0.004 0.000 0.258 302 K C -0.963 175.672 176.600 0.059 0.000 0.951 302 K CA -0.765 55.567 56.287 0.076 0.000 0.844 302 K CB 2.557 35.082 32.500 0.043 0.000 1.099 302 K HN 0.377 nan 8.250 nan 0.000 0.435 303 V N -0.707 119.222 119.914 0.024 0.000 2.680 303 V HA 0.553 4.676 4.120 0.004 0.000 0.309 303 V C -0.635 175.427 176.094 -0.054 0.000 1.052 303 V CA -1.038 61.272 62.300 0.018 0.000 0.908 303 V CB 1.593 33.433 31.823 0.029 0.000 1.001 303 V HN 0.731 nan 8.190 nan 0.000 0.431 304 K N 2.782 123.167 120.400 -0.024 0.000 2.259 304 K HA 0.433 4.756 4.320 0.004 0.000 0.252 304 K C -0.748 175.794 176.600 -0.097 0.000 0.936 304 K CA -0.682 55.497 56.287 -0.180 0.000 0.810 304 K CB 1.667 33.913 32.500 -0.423 0.000 1.143 304 K HN 0.910 nan 8.250 nan 0.000 0.427 305 N N 3.631 122.249 118.700 -0.136 0.000 2.422 305 N HA 0.098 4.841 4.740 0.004 0.000 0.266 305 N C -0.414 175.072 175.510 -0.040 0.000 1.007 305 N CA -0.267 52.798 53.050 0.025 0.000 0.941 305 N CB 0.562 39.069 38.487 0.034 0.000 1.115 305 N HN 0.644 nan 8.380 nan 0.000 0.492 306 W N 2.195 123.578 121.300 0.139 0.000 3.180 306 W HA 0.163 4.825 4.660 0.003 0.000 0.254 306 W C 1.879 178.471 176.519 0.121 0.000 1.318 306 W CA -0.229 57.197 57.345 0.135 0.000 1.608 306 W CB 0.429 29.988 29.460 0.166 0.000 1.124 306 W HN 0.677 nan 8.180 nan 0.000 0.694 307 E N -0.731 119.595 120.200 0.211 0.000 2.206 307 E HA -0.081 4.272 4.350 0.004 0.000 0.195 307 E C 2.052 178.658 176.600 0.010 0.000 0.935 307 E CA 1.539 57.967 56.400 0.047 0.000 0.875 307 E CB 0.222 29.859 29.700 -0.105 0.000 0.841 307 E HN 0.125 nan 8.360 nan 0.000 0.477 308 T N -2.417 112.137 114.554 -0.000 0.000 3.001 308 T HA 0.111 4.463 4.350 0.004 0.000 0.251 308 T C 0.189 174.850 174.700 -0.066 0.000 1.040 308 T CA 0.338 62.421 62.100 -0.029 0.000 0.985 308 T CB 0.262 69.115 68.868 -0.024 0.000 1.011 308 T HN -0.012 nan 8.240 nan 0.000 0.509 309 D N 0.416 120.750 120.400 -0.110 0.000 3.059 309 D HA -0.119 4.523 4.640 0.004 0.000 0.220 309 D C -0.249 175.949 176.300 -0.170 0.000 1.169 309 D CA 0.434 54.319 54.000 -0.191 0.000 0.902 309 D CB -2.099 38.605 40.800 -0.160 0.000 1.116 309 D HN 0.445 nan 8.370 nan 0.000 0.417 310 V N 0.970 120.804 119.914 -0.132 0.000 2.485 310 V HA 0.115 4.238 4.120 0.004 0.000 0.287 310 V C 0.997 176.999 176.094 -0.154 0.000 1.022 310 V CA -0.149 62.077 62.300 -0.123 0.000 1.067 310 V CB 1.389 33.153 31.823 -0.097 0.000 0.967 310 V HN -0.047 nan 8.190 nan 0.000 0.479 311 V N 7.417 127.244 119.914 -0.144 0.000 2.427 311 V HA 0.509 4.631 4.120 0.004 0.000 0.286 311 V C 0.045 176.058 176.094 -0.136 0.000 1.034 311 V CA -0.419 61.797 62.300 -0.141 0.000 0.893 311 V CB 1.549 33.302 31.823 -0.116 0.000 0.982 311 V HN 0.631 nan 8.190 nan 0.000 0.452 312 L N 3.279 124.397 121.223 -0.175 0.000 2.323 312 L HA 0.697 5.040 4.340 0.004 0.000 0.265 312 L C -0.133 176.717 176.870 -0.034 0.000 1.012 312 L CA -0.440 54.279 54.840 -0.202 0.000 0.820 312 L CB 2.646 44.332 42.059 -0.621 0.000 1.334 312 L HN 0.534 nan 8.230 nan 0.000 0.427 313 T N -0.134 114.503 114.554 0.139 0.000 2.792 313 T HA 0.221 4.574 4.350 0.004 0.000 0.280 313 T C -1.045 173.881 174.700 0.376 0.000 0.990 313 T CA -0.441 61.789 62.100 0.217 0.000 0.960 313 T CB 1.368 70.282 68.868 0.076 0.000 0.939 313 T HN 0.415 nan 8.240 nan 0.000 0.439 314 D N 2.540 123.173 120.400 0.389 0.000 2.373 314 D HA 0.201 4.843 4.640 0.004 0.000 0.227 314 D C 1.019 177.522 176.300 0.338 0.000 1.091 314 D CA -0.336 53.842 54.000 0.297 0.000 0.840 314 D CB 1.461 42.462 40.800 0.336 0.000 1.060 314 D HN 0.608 nan 8.370 nan 0.000 0.502 315 T N 1.236 115.888 114.554 0.163 0.000 3.037 315 T HA -0.049 4.304 4.350 0.004 0.000 0.252 315 T C 1.950 176.539 174.700 -0.185 0.000 1.073 315 T CA -0.167 61.971 62.100 0.062 0.000 1.091 315 T CB 0.158 69.072 68.868 0.077 0.000 0.935 315 T HN 0.258 nan 8.240 nan 0.000 0.488 316 L N 2.905 124.059 121.223 -0.115 0.000 2.191 316 L HA -0.127 4.216 4.340 0.004 0.000 0.212 316 L C 2.694 179.383 176.870 -0.303 0.000 1.103 316 L CA 1.683 56.440 54.840 -0.138 0.000 0.769 316 L CB -0.755 41.287 42.059 -0.028 0.000 0.908 316 L HN 0.537 nan 8.230 nan 0.000 0.438 317 H N -1.195 117.555 119.070 -0.534 0.000 2.457 317 H HA -0.194 4.365 4.556 0.004 0.000 0.297 317 H C 1.999 177.043 175.328 -0.473 0.000 1.092 317 H CA 1.682 57.097 56.048 -1.054 0.000 1.309 317 H CB -0.836 28.340 29.762 -0.978 0.000 1.382 317 H HN 0.429 nan 8.280 nan 0.000 0.535 318 L N 0.633 121.329 121.223 -0.877 0.000 2.187 318 L HA -0.124 4.219 4.340 0.004 0.000 0.213 318 L C 1.866 178.589 176.870 -0.246 0.000 1.100 318 L CA 1.167 55.708 54.840 -0.498 0.000 0.765 318 L CB -0.247 41.549 42.059 -0.439 0.000 0.904 318 L HN 0.142 nan 8.230 nan 0.000 0.437 319 K N -0.098 120.179 120.400 -0.205 0.000 2.551 319 K HA 0.124 4.446 4.320 0.004 0.000 0.204 319 K C 0.429 177.002 176.600 -0.045 0.000 1.033 319 K CA 0.049 56.279 56.287 -0.095 0.000 1.187 319 K CB 0.326 32.789 32.500 -0.060 0.000 0.900 319 K HN 0.025 nan 8.250 nan 0.000 0.499 320 S N 0.759 116.419 115.700 -0.066 0.000 2.480 320 S HA 0.215 4.688 4.470 0.004 0.000 0.286 320 S C 1.077 175.685 174.600 0.012 0.000 1.180 320 S CA -0.461 57.745 58.200 0.011 0.000 1.075 320 S CB 1.000 64.220 63.200 0.034 0.000 0.996 320 S HN 0.416 nan 8.310 nan 0.000 0.487 321 T N 2.759 117.332 114.554 0.032 0.000 2.999 321 T HA 0.348 4.701 4.350 0.004 0.000 0.247 321 T C 0.653 175.371 174.700 0.030 0.000 1.012 321 T CA -0.152 61.962 62.100 0.024 0.000 1.048 321 T CB -0.342 68.538 68.868 0.021 0.000 1.020 321 T HN 0.459 nan 8.240 nan 0.000 0.478 322 L N 1.752 122.998 121.223 0.039 0.000 2.453 322 L HA 0.429 4.771 4.340 0.004 0.000 0.261 322 L C 0.486 177.381 176.870 0.042 0.000 1.179 322 L CA -0.639 54.222 54.840 0.035 0.000 0.813 322 L CB 0.511 42.588 42.059 0.029 0.000 1.110 322 L HN 0.210 nan 8.230 nan 0.000 0.466 323 E N -0.323 119.898 120.200 0.036 0.000 2.319 323 E HA 0.108 4.461 4.350 0.004 0.000 0.268 323 E C 0.383 177.010 176.600 0.044 0.000 1.050 323 E CA 0.025 56.448 56.400 0.039 0.000 0.878 323 E CB 1.351 31.070 29.700 0.032 0.000 1.066 323 E HN 0.716 nan 8.360 nan 0.000 0.406 324 T N -1.328 113.256 114.554 0.050 0.000 3.044 324 T HA 0.216 4.568 4.350 0.004 0.000 0.250 324 T C 1.339 176.068 174.700 0.048 0.000 1.081 324 T CA 0.344 62.476 62.100 0.054 0.000 1.040 324 T CB 0.263 69.171 68.868 0.067 0.000 0.962 324 T HN 0.755 nan 8.240 nan 0.000 0.506 325 G N 0.346 109.172 108.800 0.044 0.000 2.175 325 G HA2 -0.237 3.726 3.960 0.004 0.000 0.244 325 G HA3 -0.237 3.726 3.960 0.004 0.000 0.244 325 G C 0.197 175.123 174.900 0.043 0.000 0.982 325 G CA -0.156 44.970 45.100 0.043 0.000 0.641 325 G HN 0.731 nan 8.290 nan 0.000 0.527 326 C N 1.446 120.771 119.300 0.042 0.000 2.370 326 C HA 0.883 5.346 4.460 0.004 0.000 0.354 326 C C 1.003 176.012 174.990 0.032 0.000 1.218 326 C CA 0.372 59.413 59.018 0.038 0.000 2.154 326 C CB 0.993 28.755 27.740 0.036 0.000 2.391 326 C HN 0.859 nan 8.230 nan 0.000 0.540 327 T N -0.637 113.936 114.554 0.033 0.000 2.927 327 T HA 0.385 4.738 4.350 0.004 0.000 0.286 327 T C 0.618 175.309 174.700 -0.015 0.000 1.040 327 T CA -0.475 61.641 62.100 0.026 0.000 1.010 327 T CB 1.007 69.914 68.868 0.066 0.000 1.177 327 T HN 0.614 nan 8.240 nan 0.000 0.546 328 E N -0.356 119.796 120.200 -0.081 0.000 2.267 328 E HA -0.085 4.267 4.350 0.004 0.000 0.197 328 E C 1.264 177.703 176.600 -0.268 0.000 0.998 328 E CA 1.498 57.776 56.400 -0.205 0.000 0.830 328 E CB -0.327 29.178 29.700 -0.324 0.000 0.751 328 E HN 0.793 nan 8.360 nan 0.000 0.491 329 H N -1.233 117.839 119.070 0.003 0.000 2.622 329 H HA 0.422 4.981 4.556 0.004 0.000 0.269 329 H C -0.184 175.146 175.328 0.002 0.000 0.977 329 H CA -0.076 55.973 56.048 0.002 0.000 1.179 329 H CB 1.009 30.773 29.762 0.003 0.000 1.458 329 H HN -0.003 nan 8.280 nan 0.000 0.531 330 I N 0.263 120.886 120.570 0.089 0.000 2.710 330 I HA 0.187 4.359 4.170 0.004 0.000 0.290 330 I C -1.469 174.670 176.117 0.036 0.000 1.318 330 I CA -0.879 60.457 61.300 0.060 0.000 1.045 330 I CB 1.416 39.455 38.000 0.065 0.000 1.307 330 I HN 0.065 nan 8.210 nan 0.000 0.424 331 C N 7.989 127.305 119.300 0.026 0.000 2.295 331 C HA 0.553 5.015 4.460 0.004 0.000 0.331 331 C C 0.822 175.832 174.990 0.033 0.000 1.280 331 C CA -0.496 58.536 59.018 0.023 0.000 1.746 331 C CB 0.405 28.149 27.740 0.008 0.000 2.328 331 C HN 0.813 nan 8.230 nan 0.000 0.521 332 M N 4.885 124.511 119.600 0.043 0.000 2.576 332 M HA 0.201 4.684 4.480 0.004 0.000 0.322 332 M C 1.776 178.120 176.300 0.073 0.000 1.184 332 M CA 0.044 55.377 55.300 0.054 0.000 0.967 332 M CB -0.150 32.482 32.600 0.054 0.000 1.372 332 M HN 0.959 nan 8.290 nan 0.000 0.509 333 G N 1.484 110.327 108.800 0.071 0.000 2.516 333 G HA2 -0.209 3.753 3.960 0.004 0.000 0.221 333 G HA3 -0.209 3.753 3.960 0.004 0.000 0.221 333 G C 1.359 176.348 174.900 0.148 0.000 1.107 333 G CA 1.497 46.657 45.100 0.100 0.000 0.747 333 G HN 0.584 nan 8.290 nan 0.000 0.567 334 S N -0.519 115.258 115.700 0.129 0.000 2.593 334 S HA 0.402 4.875 4.470 0.004 0.000 0.236 334 S C 0.498 175.192 174.600 0.156 0.000 0.991 334 S CA -0.696 57.599 58.200 0.158 0.000 0.963 334 S CB 0.159 63.422 63.200 0.106 0.000 0.865 334 S HN 0.010 nan 8.310 nan 0.000 0.488 335 I N 2.436 123.088 120.570 0.137 0.000 2.441 335 I HA 0.196 4.368 4.170 0.004 0.000 0.287 335 I C 1.673 177.891 176.117 0.167 0.000 1.049 335 I CA -0.174 61.199 61.300 0.123 0.000 1.381 335 I CB 1.092 39.143 38.000 0.086 0.000 1.409 335 I HN 0.014 nan 8.210 nan 0.000 0.523 336 V N 6.707 126.725 119.914 0.174 0.000 2.261 336 V HA -0.159 3.964 4.120 0.004 0.000 0.246 336 V C 0.732 176.898 176.094 0.119 0.000 1.047 336 V CA 1.488 63.921 62.300 0.221 0.000 1.015 336 V CB -0.302 31.638 31.823 0.195 0.000 0.642 336 V HN 0.578 nan 8.190 nan 0.000 0.446 337 L N 1.923 123.182 121.223 0.060 0.000 2.388 337 L HA 0.611 4.953 4.340 0.004 0.000 0.267 337 L C -2.247 174.658 176.870 0.057 0.000 0.995 337 L CA -1.739 53.136 54.840 0.057 0.000 0.864 337 L CB 0.809 42.866 42.059 -0.003 0.000 1.216 337 L HN 0.090 nan 8.230 nan 0.000 0.430 349 R N 3.003 123.501 120.500 -0.004 0.000 2.486 349 R HA 0.754 5.097 4.340 0.004 0.000 0.286 349 R C 0.112 176.421 176.300 0.014 0.000 0.999 349 R CA -0.276 55.826 56.100 0.005 0.000 0.993 349 R CB 1.943 32.245 30.300 0.004 0.000 1.084 349 R HN 0.733 nan 8.270 nan 0.000 0.487 350 T N 1.930 116.495 114.554 0.019 0.000 2.874 350 T HA 0.115 4.468 4.350 0.004 0.000 0.281 350 T C 1.141 175.862 174.700 0.036 0.000 0.994 350 T CA -0.755 61.359 62.100 0.023 0.000 1.015 350 T CB 1.124 70.004 68.868 0.019 0.000 1.028 350 T HN 0.429 nan 8.240 nan 0.000 0.523 351 K N 0.877 121.298 120.400 0.036 0.000 2.089 351 K HA -0.231 4.092 4.320 0.004 0.000 0.210 351 K C 1.909 178.543 176.600 0.056 0.000 1.048 351 K CA 1.862 58.176 56.287 0.046 0.000 0.926 351 K CB -0.260 32.255 32.500 0.026 0.000 0.714 351 K HN 0.699 nan 8.250 nan 0.000 0.448 352 D N 1.336 121.761 120.400 0.042 0.000 2.137 352 D HA -0.240 4.402 4.640 0.004 0.000 0.189 352 D C 2.066 178.405 176.300 0.065 0.000 0.998 352 D CA 2.093 56.121 54.000 0.045 0.000 0.839 352 D CB -0.072 40.746 40.800 0.031 0.000 0.962 352 D HN 0.328 nan 8.370 nan 0.000 0.446 353 Q N -0.393 119.440 119.800 0.055 0.000 2.224 353 Q HA -0.116 4.226 4.340 0.004 0.000 0.203 353 Q C 2.365 178.408 176.000 0.071 0.000 0.970 353 Q CA 0.603 56.439 55.803 0.054 0.000 0.865 353 Q CB -0.493 28.267 28.738 0.037 0.000 0.922 353 Q HN 0.374 nan 8.270 nan 0.000 0.445 354 L N 0.275 121.554 121.223 0.092 0.000 2.056 354 L HA -0.041 4.301 4.340 0.004 0.000 0.207 354 L C 2.191 179.141 176.870 0.132 0.000 1.078 354 L CA 1.443 56.352 54.840 0.116 0.000 0.749 354 L CB -0.717 41.425 42.059 0.138 0.000 0.901 354 L HN 0.126 nan 8.230 nan 0.000 0.433 355 F N 0.744 120.694 119.950 -0.001 0.000 2.146 355 F HA -0.043 4.486 4.527 0.004 0.000 0.298 355 F C -0.528 175.267 175.800 -0.009 0.000 1.096 355 F CA 0.853 58.833 58.000 -0.034 0.000 1.275 355 F CB -1.528 37.442 39.000 -0.049 0.000 1.008 355 F HN 0.126 nan 8.300 nan 0.000 0.480 356 P HA -0.232 nan 4.420 nan 0.000 0.216 356 P C 2.068 179.316 177.300 -0.088 0.000 1.157 356 P CA 1.988 65.058 63.100 -0.050 0.000 0.880 356 P CB -0.194 31.522 31.700 0.027 0.000 0.791 357 L N -1.538 119.666 121.223 -0.032 0.000 2.093 357 L HA -0.145 4.197 4.340 0.004 0.000 0.208 357 L C 2.539 179.417 176.870 0.013 0.000 1.085 357 L CA 1.490 56.335 54.840 0.007 0.000 0.755 357 L CB -1.209 40.869 42.059 0.031 0.000 0.904 357 L HN -0.060 nan 8.230 nan 0.000 0.435 358 A N 0.286 123.057 122.820 -0.082 0.000 1.845 358 A HA -0.258 4.065 4.320 0.004 0.000 0.215 358 A C 2.403 179.879 177.584 -0.181 0.000 1.195 358 A CA 1.976 53.937 52.037 -0.126 0.000 0.616 358 A CB -0.535 18.209 19.000 -0.427 0.000 0.832 358 A HN 0.294 nan 8.150 nan 0.000 0.443 359 K N -0.312 119.788 120.400 -0.499 0.000 2.034 359 K HA -0.266 4.056 4.320 0.004 0.000 0.214 359 K C 2.007 178.552 176.600 -0.091 0.000 1.051 359 K CA 2.082 58.131 56.287 -0.397 0.000 0.931 359 K CB -0.247 31.941 32.500 -0.520 0.000 0.715 359 K HN 0.634 nan 8.250 nan 0.000 0.446 360 E N -0.466 119.716 120.200 -0.030 0.000 2.049 360 E HA -0.229 4.124 4.350 0.004 0.000 0.198 360 E C 1.856 178.527 176.600 0.119 0.000 1.007 360 E CA 1.781 58.216 56.400 0.058 0.000 0.809 360 E CB -0.269 29.474 29.700 0.071 0.000 0.749 360 E HN 0.344 nan 8.360 nan 0.000 0.450 361 F N 1.314 121.274 119.950 0.016 0.000 2.069 361 F HA -0.197 4.332 4.527 0.004 0.000 0.298 361 F C 1.891 177.733 175.800 0.071 0.000 1.113 361 F CA 1.433 59.467 58.000 0.057 0.000 1.214 361 F CB -0.281 38.763 39.000 0.073 0.000 0.978 361 F HN -0.059 nan 8.300 nan 0.000 0.474 362 L N -0.016 121.167 121.223 -0.068 0.000 2.083 362 L HA -0.209 4.134 4.340 0.004 0.000 0.209 362 L C 2.096 178.965 176.870 -0.003 0.000 1.083 362 L CA 1.398 56.205 54.840 -0.055 0.000 0.752 362 L CB -0.964 41.183 42.059 0.148 0.000 0.899 362 L HN 0.117 nan 8.230 nan 0.000 0.433 363 D N -0.134 120.292 120.400 0.043 0.000 2.104 363 D HA -0.208 4.435 4.640 0.004 0.000 0.194 363 D C 2.265 178.579 176.300 0.023 0.000 0.994 363 D CA 1.111 55.174 54.000 0.106 0.000 0.830 363 D CB -0.142 40.813 40.800 0.257 0.000 0.959 363 D HN 0.343 nan 8.370 nan 0.000 0.452 364 Q N -0.841 118.915 119.800 -0.073 0.000 2.002 364 Q HA -0.207 4.136 4.340 0.004 0.000 0.204 364 Q C 2.103 177.887 176.000 -0.359 0.000 0.988 364 Q CA 1.315 57.039 55.803 -0.130 0.000 0.843 364 Q CB -0.355 28.346 28.738 -0.061 0.000 0.908 364 Q HN 0.349 nan 8.270 nan 0.000 0.420 365 Y N 0.175 119.953 120.300 -0.869 0.000 2.062 365 Y HA -0.352 4.201 4.550 0.004 0.000 0.276 365 Y C 1.809 177.221 175.900 -0.813 0.000 1.189 365 Y CA 1.950 59.261 58.100 -1.315 0.000 1.130 365 Y CB -0.689 36.963 38.460 -1.346 0.000 0.959 365 Y HN 0.178 nan 8.280 nan 0.000 0.499 366 Y N -0.687 119.171 120.300 -0.738 0.000 2.373 366 Y HA -0.146 4.407 4.550 0.004 0.000 0.293 366 Y C 2.842 178.500 175.900 -0.402 0.000 1.129 366 Y CA 1.440 59.114 58.100 -0.709 0.000 1.226 366 Y CB -0.491 37.432 38.460 -0.895 0.000 1.000 366 Y HN 0.089 nan 8.280 nan 0.000 0.549 367 S N -0.500 115.147 115.700 -0.088 0.000 2.370 367 S HA -0.240 4.233 4.470 0.004 0.000 0.226 367 S C 2.295 176.828 174.600 -0.112 0.000 1.033 367 S CA 1.729 59.909 58.200 -0.033 0.000 1.011 367 S CB -0.544 62.619 63.200 -0.062 0.000 0.852 367 S HN 0.650 nan 8.310 nan 0.000 0.457 368 S N 1.948 117.535 115.700 -0.189 0.000 2.414 368 S HA -0.002 4.471 4.470 0.004 0.000 0.227 368 S C 1.715 176.216 174.600 -0.164 0.000 1.022 368 S CA 0.847 58.983 58.200 -0.107 0.000 0.958 368 S CB -0.766 62.440 63.200 0.010 0.000 0.797 368 S HN 0.700 nan 8.310 nan 0.000 0.493 369 I N -1.529 118.820 120.570 -0.368 0.000 3.680 369 I HA 0.343 4.516 4.170 0.004 0.000 0.306 369 I C 0.245 176.258 176.117 -0.174 0.000 1.260 369 I CA -0.216 60.897 61.300 -0.312 0.000 1.201 369 I CB -0.679 37.005 38.000 -0.527 0.000 1.009 369 I HN 0.043 nan 8.210 nan 0.000 0.467 370 K N 1.241 121.571 120.400 -0.116 0.000 3.069 370 K HA -0.160 4.162 4.320 0.004 0.000 0.267 370 K C 0.014 176.612 176.600 -0.003 0.000 1.082 370 K CA 0.452 56.716 56.287 -0.039 0.000 0.782 370 K CB -1.070 31.413 32.500 -0.028 0.000 1.230 370 K HN 0.483 nan 8.250 nan 0.000 0.488 371 R N 0.134 120.637 120.500 0.005 0.000 2.652 371 R HA 0.150 4.493 4.340 0.004 0.000 0.372 371 R C -0.104 176.261 176.300 0.108 0.000 1.104 371 R CA -0.373 55.775 56.100 0.079 0.000 1.072 371 R CB -0.178 30.205 30.300 0.139 0.000 1.367 371 R HN 0.151 nan 8.270 nan 0.000 0.577 372 F N 1.634 121.562 119.950 -0.038 0.000 2.571 372 F HA 0.194 4.724 4.527 0.004 0.000 0.384 372 F C 1.409 177.268 175.800 0.098 0.000 1.058 372 F CA 1.567 59.552 58.000 -0.025 0.000 1.200 372 F CB 0.546 39.520 39.000 -0.044 0.000 1.077 372 F HN 0.574 nan 8.300 nan 0.000 0.558 373 G N 3.311 112.013 108.800 -0.162 0.000 2.148 373 G HA2 -0.285 3.677 3.960 0.004 0.000 0.254 373 G HA3 -0.285 3.677 3.960 0.004 0.000 0.254 373 G C 0.233 175.071 174.900 -0.104 0.000 0.981 373 G CA 0.274 45.247 45.100 -0.211 0.000 0.670 373 G HN 1.118 nan 8.290 nan 0.000 0.528 374 S N -0.555 115.116 115.700 -0.049 0.000 2.593 374 S HA 0.478 4.950 4.470 0.004 0.000 0.269 374 S C 1.453 175.997 174.600 -0.095 0.000 1.334 374 S CA 0.512 58.687 58.200 -0.040 0.000 1.015 374 S CB 1.933 65.139 63.200 0.011 0.000 0.912 374 S HN 0.485 nan 8.310 nan 0.000 0.541 375 K N 1.250 121.610 120.400 -0.066 0.000 2.032 375 K HA -0.263 4.059 4.320 0.004 0.000 0.218 375 K C 2.251 178.799 176.600 -0.087 0.000 1.054 375 K CA 1.800 58.042 56.287 -0.075 0.000 0.941 375 K CB -1.020 31.456 32.500 -0.040 0.000 0.720 375 K HN 0.827 nan 8.250 nan 0.000 0.449 376 A N 0.574 123.371 122.820 -0.038 0.000 2.024 376 A HA -0.234 4.089 4.320 0.004 0.000 0.220 376 A C 2.067 179.566 177.584 -0.141 0.000 1.164 376 A CA 1.835 53.870 52.037 -0.003 0.000 0.643 376 A CB -0.855 18.211 19.000 0.110 0.000 0.806 376 A HN 0.671 nan 8.150 nan 0.000 0.451 377 H N -1.202 117.550 119.070 -0.530 0.000 2.284 377 H HA -0.082 4.477 4.556 0.004 0.000 0.304 377 H C 2.026 176.995 175.328 -0.599 0.000 1.069 377 H CA 1.399 56.783 56.048 -1.106 0.000 1.327 377 H CB -0.107 28.995 29.762 -1.101 0.000 1.387 377 H HN 0.324 nan 8.280 nan 0.000 0.498 378 M N 1.089 120.353 119.600 -0.560 0.000 2.106 378 M HA -0.169 4.314 4.480 0.004 0.000 0.259 378 M C 1.667 177.814 176.300 -0.256 0.000 1.068 378 M CA 1.289 56.315 55.300 -0.456 0.000 1.100 378 M CB -0.949 31.456 32.600 -0.325 0.000 1.351 378 M HN 0.319 nan 8.290 nan 0.000 0.404 379 D N -0.286 120.008 120.400 -0.176 0.000 2.182 379 D HA -0.159 4.483 4.640 0.004 0.000 0.201 379 D C 2.104 178.372 176.300 -0.053 0.000 0.986 379 D CA 1.113 55.059 54.000 -0.091 0.000 0.847 379 D CB -0.278 40.491 40.800 -0.052 0.000 0.942 379 D HN 0.213 nan 8.370 nan 0.000 0.467 380 R N 0.527 120.994 120.500 -0.056 0.000 2.073 380 R HA 0.051 4.394 4.340 0.004 0.000 0.229 380 R C 2.230 178.545 176.300 0.026 0.000 1.120 380 R CA 0.726 56.846 56.100 0.033 0.000 0.967 380 R CB -0.767 29.617 30.300 0.141 0.000 0.862 380 R HN 0.146 nan 8.270 nan 0.000 0.436 381 L N 0.567 121.766 121.223 -0.040 0.000 1.990 381 L HA -0.251 4.091 4.340 0.004 0.000 0.213 381 L C 2.506 179.440 176.870 0.106 0.000 1.072 381 L CA 2.330 57.180 54.840 0.018 0.000 0.755 381 L CB -0.588 41.410 42.059 -0.102 0.000 0.889 381 L HN 0.452 nan 8.230 nan 0.000 0.432 382 E N -0.082 120.119 120.200 0.002 0.000 2.110 382 E HA -0.296 4.056 4.350 0.004 0.000 0.193 382 E C 2.067 178.658 176.600 -0.016 0.000 0.988 382 E CA 1.562 57.947 56.400 -0.025 0.000 0.804 382 E CB 0.009 29.675 29.700 -0.058 0.000 0.745 382 E HN 0.457 nan 8.360 nan 0.000 0.458 383 E N -0.168 120.037 120.200 0.008 0.000 2.072 383 E HA -0.147 4.206 4.350 0.004 0.000 0.190 383 E C 2.102 178.724 176.600 0.037 0.000 0.982 383 E CA 1.229 57.641 56.400 0.021 0.000 0.803 383 E CB 0.140 29.863 29.700 0.038 0.000 0.755 383 E HN 0.202 nan 8.360 nan 0.000 0.453 384 V N 2.161 122.107 119.914 0.054 0.000 2.343 384 V HA -0.289 3.833 4.120 0.004 0.000 0.247 384 V C 2.437 178.563 176.094 0.053 0.000 1.051 384 V CA 2.023 64.327 62.300 0.007 0.000 1.036 384 V CB -0.919 30.817 31.823 -0.146 0.000 0.654 384 V HN 0.431 nan 8.190 nan 0.000 0.451 385 N N 0.161 118.924 118.700 0.105 0.000 2.021 385 N HA -0.276 4.466 4.740 0.004 0.000 0.198 385 N C 1.960 177.350 175.510 -0.201 0.000 1.041 385 N CA 1.976 54.857 53.050 -0.282 0.000 0.862 385 N CB -0.054 38.171 38.487 -0.437 0.000 1.048 385 N HN 0.495 nan 8.380 nan 0.000 0.427 386 K N 0.657 120.992 120.400 -0.109 0.000 2.057 386 K HA -0.143 4.179 4.320 0.004 0.000 0.206 386 K C 2.022 178.604 176.600 -0.031 0.000 1.050 386 K CA 1.009 57.252 56.287 -0.075 0.000 0.935 386 K CB -0.149 32.323 32.500 -0.046 0.000 0.715 386 K HN 0.313 nan 8.250 nan 0.000 0.439 387 E N 1.022 121.227 120.200 0.008 0.000 2.110 387 E HA -0.188 4.165 4.350 0.004 0.000 0.193 387 E C 1.944 178.580 176.600 0.061 0.000 0.988 387 E CA 0.921 57.352 56.400 0.051 0.000 0.804 387 E CB 0.019 29.780 29.700 0.102 0.000 0.745 387 E HN 0.232 nan 8.360 nan 0.000 0.458 388 I N 1.560 122.163 120.570 0.055 0.000 2.142 388 I HA -0.288 3.884 4.170 0.004 0.000 0.240 388 I C 2.539 178.667 176.117 0.018 0.000 1.078 388 I CA 1.728 63.067 61.300 0.066 0.000 1.343 388 I CB -0.378 37.671 38.000 0.083 0.000 1.046 388 I HN 0.238 nan 8.210 nan 0.000 0.405 389 E N -0.059 120.122 120.200 -0.032 0.000 2.338 389 E HA -0.209 4.143 4.350 0.004 0.000 0.197 389 E C 1.969 178.557 176.600 -0.021 0.000 1.007 389 E CA 1.448 57.823 56.400 -0.041 0.000 0.849 389 E CB -0.122 29.530 29.700 -0.080 0.000 0.774 389 E HN 0.393 nan 8.360 nan 0.000 0.506 390 S N -0.119 115.576 115.700 -0.008 0.000 2.514 390 S HA 0.002 4.475 4.470 0.004 0.000 0.223 390 S C 1.833 176.438 174.600 0.008 0.000 1.046 390 S CA 0.771 58.970 58.200 -0.002 0.000 0.914 390 S CB 0.421 63.619 63.200 -0.002 0.000 0.807 390 S HN 0.454 nan 8.310 nan 0.000 0.497 391 T N -3.127 111.440 114.554 0.020 0.000 2.969 391 T HA 0.348 4.700 4.350 0.004 0.000 0.258 391 T C 0.691 175.408 174.700 0.028 0.000 0.962 391 T CA 0.994 63.108 62.100 0.024 0.000 0.903 391 T CB 0.006 68.894 68.868 0.034 0.000 1.177 391 T HN 0.343 nan 8.240 nan 0.000 0.511 392 S N -0.422 115.301 115.700 0.038 0.000 2.765 392 S HA -0.130 4.343 4.470 0.004 0.000 0.266 392 S C 0.273 174.911 174.600 0.064 0.000 1.302 392 S CA 1.355 59.580 58.200 0.042 0.000 1.274 392 S CB -2.125 61.088 63.200 0.022 0.000 1.559 392 S HN 1.045 nan 8.310 nan 0.000 0.658 393 T N -0.458 114.149 114.554 0.089 0.000 2.618 393 T HA 0.758 5.111 4.350 0.004 0.000 0.286 393 T C -1.892 172.957 174.700 0.248 0.000 1.027 393 T CA 0.041 62.208 62.100 0.111 0.000 1.063 393 T CB 1.521 70.391 68.868 0.003 0.000 1.440 393 T HN 0.796 nan 8.240 nan 0.000 0.505 394 Y N -0.651 119.650 120.300 0.002 0.000 2.677 394 Y HA 0.742 5.295 4.550 0.004 0.000 0.334 394 Y C -1.495 174.415 175.900 0.017 0.000 1.196 394 Y CA -1.307 56.807 58.100 0.024 0.000 1.059 394 Y CB 0.865 39.361 38.460 0.059 0.000 1.315 394 Y HN 0.357 nan 8.280 nan 0.000 0.455 395 Q N 2.602 122.425 119.800 0.038 0.000 2.241 395 Q HA 0.455 4.798 4.340 0.004 0.000 0.254 395 Q C -0.836 175.184 176.000 0.033 0.000 0.917 395 Q CA -0.688 55.095 55.803 -0.033 0.000 0.919 395 Q CB 2.500 31.257 28.738 0.031 0.000 1.237 395 Q HN 0.797 nan 8.270 nan 0.000 0.434 396 L N 2.838 124.044 121.223 -0.029 0.000 2.331 396 L HA 0.186 4.529 4.340 0.004 0.000 0.278 396 L C 0.686 177.584 176.870 0.046 0.000 1.106 396 L CA -0.594 54.275 54.840 0.049 0.000 0.824 396 L CB 0.488 42.557 42.059 0.018 0.000 1.142 396 L HN 0.241 nan 8.230 nan 0.000 0.443 397 K N 2.079 122.514 120.400 0.057 0.000 2.440 397 K HA -0.045 4.278 4.320 0.004 0.000 0.270 397 K C 0.614 177.199 176.600 -0.025 0.000 0.980 397 K CA -0.075 56.222 56.287 0.017 0.000 0.953 397 K CB 0.474 32.982 32.500 0.013 0.000 0.925 397 K HN 0.464 nan 8.250 nan 0.000 0.497 398 D N 0.880 121.265 120.400 -0.024 0.000 2.116 398 D HA -0.163 4.479 4.640 0.004 0.000 0.193 398 D C 1.661 177.930 176.300 -0.050 0.000 0.998 398 D CA 2.255 56.230 54.000 -0.042 0.000 0.836 398 D CB -0.253 40.530 40.800 -0.029 0.000 0.951 398 D HN 0.745 nan 8.370 nan 0.000 0.449 399 T N -1.328 113.198 114.554 -0.046 0.000 2.833 399 T HA -0.115 4.238 4.350 0.004 0.000 0.269 399 T C 1.808 176.421 174.700 -0.144 0.000 1.054 399 T CA 1.114 63.193 62.100 -0.036 0.000 1.135 399 T CB -0.255 68.630 68.868 0.029 0.000 0.869 399 T HN 0.193 nan 8.240 nan 0.000 0.466 400 E N 0.575 120.597 120.200 -0.297 0.000 2.107 400 E HA 0.091 4.443 4.350 0.004 0.000 0.191 400 E C 2.015 178.641 176.600 0.044 0.000 0.982 400 E CA 0.634 56.803 56.400 -0.384 0.000 0.809 400 E CB -0.230 29.321 29.700 -0.247 0.000 0.756 400 E HN 0.302 nan 8.360 nan 0.000 0.459 401 L N 0.930 122.146 121.223 -0.013 0.000 2.046 401 L HA -0.143 4.199 4.340 0.004 0.000 0.208 401 L C 1.987 178.841 176.870 -0.027 0.000 1.077 401 L CA 1.440 56.245 54.840 -0.059 0.000 0.747 401 L CB -0.131 41.838 42.059 -0.150 0.000 0.896 401 L HN 0.127 nan 8.230 nan 0.000 0.432 402 I N -1.747 118.823 120.570 0.000 0.000 2.142 402 I HA -0.360 3.813 4.170 0.004 0.000 0.240 402 I C 2.376 178.585 176.117 0.153 0.000 1.078 402 I CA 1.821 63.139 61.300 0.029 0.000 1.343 402 I CB -0.495 37.514 38.000 0.016 0.000 1.046 402 I HN 0.340 nan 8.210 nan 0.000 0.405 403 Y N 1.674 122.041 120.300 0.113 0.000 2.128 403 Y HA -0.245 4.307 4.550 0.004 0.000 0.284 403 Y C 2.387 178.479 175.900 0.319 0.000 1.154 403 Y CA 1.747 59.997 58.100 0.251 0.000 1.149 403 Y CB -0.823 37.762 38.460 0.207 0.000 0.976 403 Y HN 0.112 nan 8.280 nan 0.000 0.505 404 G N 0.004 109.058 108.800 0.424 0.000 2.514 404 G HA2 -0.351 3.612 3.960 0.004 0.000 0.217 404 G HA3 -0.351 3.612 3.960 0.004 0.000 0.217 404 G C 1.807 176.734 174.900 0.045 0.000 1.198 404 G CA 1.365 46.622 45.100 0.262 0.000 0.780 404 G HN 0.631 nan 8.290 nan 0.000 0.565 405 A N 0.369 123.182 122.820 -0.010 0.000 1.969 405 A HA 0.041 4.364 4.320 0.004 0.000 0.218 405 A C 2.311 179.956 177.584 0.101 0.000 1.169 405 A CA 1.913 53.921 52.037 -0.049 0.000 0.635 405 A CB -0.301 18.658 19.000 -0.068 0.000 0.810 405 A HN 0.397 nan 8.150 nan 0.000 0.445 406 K N -1.271 119.244 120.400 0.192 0.000 2.057 406 K HA -0.159 4.164 4.320 0.004 0.000 0.207 406 K C 1.925 178.703 176.600 0.297 0.000 1.049 406 K CA 1.725 58.235 56.287 0.372 0.000 0.931 406 K CB -0.294 32.441 32.500 0.391 0.000 0.714 406 K HN 0.640 nan 8.250 nan 0.000 0.440 407 H N 0.115 119.177 119.070 -0.014 0.000 2.395 407 H HA 0.032 4.591 4.556 0.004 0.000 0.299 407 H C 1.949 177.206 175.328 -0.120 0.000 1.070 407 H CA 1.211 57.134 56.048 -0.208 0.000 1.356 407 H CB -0.212 29.343 29.762 -0.345 0.000 1.401 407 H HN 0.243 nan 8.280 nan 0.000 0.524 408 A N 0.717 123.503 122.820 -0.056 0.000 1.917 408 A HA -0.248 4.075 4.320 0.004 0.000 0.219 408 A C 2.069 179.723 177.584 0.118 0.000 1.182 408 A CA 1.735 53.619 52.037 -0.254 0.000 0.633 408 A CB -1.066 17.378 19.000 -0.927 0.000 0.819 408 A HN 0.573 nan 8.150 nan 0.000 0.448 409 W N 0.578 121.926 121.300 0.080 0.000 2.353 409 W HA -0.131 4.531 4.660 0.004 0.000 0.319 409 W C 2.522 179.018 176.519 -0.038 0.000 1.207 409 W CA 1.597 58.993 57.345 0.084 0.000 1.291 409 W CB -0.818 28.698 29.460 0.094 0.000 1.159 409 W HN 0.404 nan 8.180 nan 0.000 0.478 410 R N 0.275 120.765 120.500 -0.017 0.000 2.105 410 R HA -0.190 4.153 4.340 0.004 0.000 0.239 410 R C 1.520 177.662 176.300 -0.264 0.000 1.135 410 R CA 1.845 57.672 56.100 -0.455 0.000 0.967 410 R CB -0.531 29.017 30.300 -1.253 0.000 0.861 410 R HN 0.073 nan 8.270 nan 0.000 0.442 411 N N 0.280 118.892 118.700 -0.147 0.000 2.461 411 N HA 0.017 4.760 4.740 0.004 0.000 0.188 411 N C -0.419 175.063 175.510 -0.047 0.000 1.134 411 N CA 0.646 53.636 53.050 -0.100 0.000 0.878 411 N CB 0.512 38.957 38.487 -0.070 0.000 0.972 411 N HN 0.170 nan 8.380 nan 0.000 0.456 412 A N 0.997 123.839 122.820 0.037 0.000 2.655 412 A HA 0.159 4.481 4.320 0.004 0.000 0.297 412 A C 1.348 178.939 177.584 0.013 0.000 1.461 412 A CA -0.236 51.838 52.037 0.061 0.000 1.146 412 A CB -0.349 18.762 19.000 0.184 0.000 1.108 412 A HN 0.267 nan 8.150 nan 0.000 0.550 413 S N 2.285 117.955 115.700 -0.051 0.000 2.515 413 S HA -0.104 4.368 4.470 0.004 0.000 0.231 413 S C 1.418 175.995 174.600 -0.038 0.000 0.987 413 S CA 0.745 58.916 58.200 -0.048 0.000 0.936 413 S CB -0.166 62.972 63.200 -0.103 0.000 0.766 413 S HN 0.754 nan 8.310 nan 0.000 0.528 414 R N -0.243 120.213 120.500 -0.073 0.000 2.317 414 R HA 0.252 4.594 4.340 0.004 0.000 0.208 414 R C 0.269 176.592 176.300 0.038 0.000 0.914 414 R CA 0.059 56.139 56.100 -0.033 0.000 1.060 414 R CB -0.102 30.041 30.300 -0.262 0.000 1.015 414 R HN 0.448 nan 8.270 nan 0.000 0.498 415 C N 0.697 120.005 119.300 0.014 0.000 2.303 415 C HA 0.223 4.685 4.460 0.004 0.000 0.341 415 C C 1.915 176.860 174.990 -0.075 0.000 1.244 415 C CA -0.680 58.367 59.018 0.049 0.000 1.765 415 C CB 0.463 28.310 27.740 0.179 0.000 2.379 415 C HN 0.276 nan 8.230 nan 0.000 0.530 416 V N 6.119 125.945 119.914 -0.147 0.000 3.217 416 V HA 0.174 4.296 4.120 0.004 0.000 0.264 416 V C 1.846 177.923 176.094 -0.029 0.000 1.135 416 V CA 2.228 64.325 62.300 -0.338 0.000 1.142 416 V CB -0.204 31.458 31.823 -0.269 0.000 0.754 416 V HN 1.086 nan 8.190 nan 0.000 0.484 417 G N -0.453 108.376 108.800 0.049 0.000 3.141 417 G HA2 -0.000 3.962 3.960 0.004 0.000 0.218 417 G HA3 -0.000 3.962 3.960 0.004 0.000 0.218 417 G C 1.236 176.090 174.900 -0.077 0.000 1.170 417 G CA -0.290 44.845 45.100 0.057 0.000 0.769 417 G HN 0.497 nan 8.290 nan 0.000 0.546 418 R N 0.052 120.481 120.500 -0.117 0.000 2.397 418 R HA 0.083 4.426 4.340 0.004 0.000 0.213 418 R C 1.883 177.685 176.300 -0.830 0.000 1.102 418 R CA 0.173 55.926 56.100 -0.578 0.000 1.040 418 R CB -0.258 29.880 30.300 -0.270 0.000 0.844 418 R HN 0.409 nan 8.270 nan 0.000 0.478 419 I N 0.908 121.116 120.570 -0.603 0.000 2.756 419 I HA -0.212 3.960 4.170 0.004 0.000 0.262 419 I C 1.172 177.024 176.117 -0.441 0.000 1.225 419 I CA 1.220 62.154 61.300 -0.610 0.000 1.472 419 I CB 0.150 38.038 38.000 -0.186 0.000 1.094 419 I HN 0.257 nan 8.210 nan 0.000 0.454 420 Q N 0.510 119.991 119.800 -0.531 0.000 2.360 420 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 420 Q C 1.672 177.219 176.000 -0.755 0.000 0.915 420 Q CA 0.347 55.867 55.803 -0.472 0.000 0.943 420 Q CB -0.174 28.339 28.738 -0.376 0.000 1.064 420 Q HN 0.754 nan 8.270 nan 0.000 0.511 421 W N 1.650 122.292 121.300 -1.098 0.000 2.290 421 W HA -0.304 4.358 4.660 0.004 0.000 0.323 421 W C 1.318 177.628 176.519 -0.349 0.000 1.260 421 W CA 1.745 58.419 57.345 -1.117 0.000 1.266 421 W CB -1.339 27.606 29.460 -0.858 0.000 1.149 421 W HN 0.105 nan 8.180 nan 0.000 0.482 422 S N 1.266 116.031 115.700 -1.559 0.000 2.419 422 S HA -0.154 4.318 4.470 0.004 0.000 0.233 422 S C 1.005 175.349 174.600 -0.428 0.000 1.016 422 S CA 1.417 58.929 58.200 -1.148 0.000 0.974 422 S CB -0.507 62.027 63.200 -1.111 0.000 0.786 422 S HN 0.214 nan 8.310 nan 0.000 0.492 423 K N 1.597 121.846 120.400 -0.251 0.000 3.192 423 K HA 0.385 4.707 4.320 0.004 0.000 0.269 423 K C -0.548 176.107 176.600 0.092 0.000 1.270 423 K CA -0.173 56.076 56.287 -0.064 0.000 1.249 423 K CB -0.237 32.258 32.500 -0.008 0.000 1.528 423 K HN 0.285 nan 8.250 nan 0.000 0.360 424 L N 0.646 121.934 121.223 0.108 0.000 2.325 424 L HA 0.301 4.643 4.340 0.004 0.000 0.279 424 L C -0.540 176.300 176.870 -0.049 0.000 1.054 424 L CA -0.448 54.462 54.840 0.116 0.000 0.804 424 L CB 1.253 43.423 42.059 0.186 0.000 1.200 424 L HN 0.108 nan 8.230 nan 0.000 0.436 425 Q N 3.264 122.981 119.800 -0.137 0.000 2.331 425 Q HA 0.433 4.775 4.340 0.004 0.000 0.257 425 Q C -1.557 174.093 176.000 -0.584 0.000 0.957 425 Q CA -0.305 55.269 55.803 -0.381 0.000 0.923 425 Q CB 1.290 29.777 28.738 -0.418 0.000 1.212 425 Q HN 0.532 nan 8.270 nan 0.000 0.443 426 V N 6.131 125.702 119.914 -0.571 0.000 2.364 426 V HA 0.401 4.524 4.120 0.004 0.000 0.272 426 V C -0.566 175.125 176.094 -0.672 0.000 1.036 426 V CA -0.436 61.575 62.300 -0.483 0.000 0.880 426 V CB 0.148 31.813 31.823 -0.264 0.000 0.991 426 V HN 0.617 nan 8.190 nan 0.000 0.460 427 F N 2.740 122.558 119.950 -0.221 0.000 2.415 427 F HA 0.407 4.937 4.527 0.004 0.000 0.348 427 F C 0.453 176.079 175.800 -0.291 0.000 1.119 427 F CA -1.007 56.859 58.000 -0.224 0.000 1.069 427 F CB 1.190 40.072 39.000 -0.196 0.000 1.124 427 F HN 0.403 nan 8.300 nan 0.000 0.472 428 D N 3.022 123.369 120.400 -0.088 0.000 2.467 428 D HA 0.365 5.007 4.640 0.004 0.000 0.220 428 D C 0.100 176.188 176.300 -0.353 0.000 1.103 428 D CA -0.135 53.728 54.000 -0.228 0.000 0.886 428 D CB 1.189 41.906 40.800 -0.138 0.000 1.025 428 D HN 0.610 nan 8.370 nan 0.000 0.514 429 A N 4.369 126.740 122.820 -0.749 0.000 2.532 429 A HA 0.138 4.461 4.320 0.004 0.000 0.273 429 A C 1.643 178.859 177.584 -0.612 0.000 1.342 429 A CA -0.320 50.978 52.037 -1.233 0.000 0.929 429 A CB -0.158 17.490 19.000 -2.254 0.000 1.051 429 A HN 0.516 nan 8.150 nan 0.000 0.521 430 R N 0.327 120.620 120.500 -0.346 0.000 2.316 430 R HA -0.083 4.259 4.340 0.004 0.000 0.202 430 R C 0.512 176.748 176.300 -0.106 0.000 1.029 430 R CA 1.180 57.164 56.100 -0.193 0.000 1.018 430 R CB -0.018 30.221 30.300 -0.102 0.000 0.888 430 R HN 0.696 nan 8.270 nan 0.000 0.471 431 D N -0.997 119.376 120.400 -0.046 0.000 2.340 431 D HA -0.052 4.591 4.640 0.004 0.000 0.220 431 D C 0.237 176.610 176.300 0.122 0.000 1.039 431 D CA -0.230 53.801 54.000 0.053 0.000 0.866 431 D CB -0.317 40.539 40.800 0.094 0.000 0.913 431 D HN 0.008 nan 8.370 nan 0.000 0.523 432 C N 1.256 120.618 119.300 0.103 0.000 2.593 432 C HA 0.512 4.974 4.460 0.004 0.000 0.409 432 C C 1.757 176.929 174.990 0.303 0.000 1.304 432 C CA 0.556 59.741 59.018 0.279 0.000 2.007 432 C CB 0.008 27.988 27.740 0.400 0.000 2.614 432 C HN 0.549 nan 8.230 nan 0.000 0.585 433 T N 0.726 115.505 114.554 0.374 0.000 3.016 433 T HA 0.289 4.641 4.350 0.004 0.000 0.271 433 T C 0.292 175.211 174.700 0.365 0.000 0.968 433 T CA 0.603 62.953 62.100 0.417 0.000 0.891 433 T CB -0.138 68.885 68.868 0.257 0.000 1.149 433 T HN 0.960 nan 8.240 nan 0.000 0.524 434 T N -2.216 112.538 114.554 0.333 0.000 2.864 434 T HA 0.781 5.133 4.350 0.004 0.000 0.299 434 T C 1.334 176.155 174.700 0.202 0.000 1.166 434 T CA -0.192 62.038 62.100 0.216 0.000 1.007 434 T CB 1.333 70.328 68.868 0.211 0.000 1.219 434 T HN 0.059 nan 8.240 nan 0.000 0.506 435 A N 0.177 123.086 122.820 0.148 0.000 1.933 435 A HA -0.038 4.285 4.320 0.004 0.000 0.218 435 A C 1.970 179.564 177.584 0.016 0.000 1.175 435 A CA 1.903 54.003 52.037 0.105 0.000 0.628 435 A CB -1.434 17.691 19.000 0.208 0.000 0.814 435 A HN 1.004 nan 8.150 nan 0.000 0.444 436 H N -1.141 117.998 119.070 0.116 0.000 2.428 436 H HA 0.071 4.629 4.556 0.004 0.000 0.296 436 H C 2.312 177.657 175.328 0.029 0.000 1.062 436 H CA 1.175 57.238 56.048 0.026 0.000 1.350 436 H CB -0.058 29.807 29.762 0.172 0.000 1.403 436 H HN 0.490 nan 8.280 nan 0.000 0.533 437 G N -0.241 108.694 108.800 0.225 0.000 2.422 437 G HA2 -0.219 3.744 3.960 0.004 0.000 0.218 437 G HA3 -0.219 3.744 3.960 0.004 0.000 0.218 437 G C 1.558 176.636 174.900 0.297 0.000 1.140 437 G CA 0.626 45.868 45.100 0.236 0.000 0.775 437 G HN 0.286 nan 8.290 nan 0.000 0.545 438 M N -0.621 119.097 119.600 0.197 0.000 2.123 438 M HA 0.129 4.611 4.480 0.004 0.000 0.263 438 M C 2.237 178.581 176.300 0.072 0.000 1.069 438 M CA 0.941 56.317 55.300 0.127 0.000 1.133 438 M CB -0.349 32.131 32.600 -0.200 0.000 1.356 438 M HN 0.271 nan 8.290 nan 0.000 0.415 439 F N 1.349 121.081 119.950 -0.362 0.000 2.115 439 F HA -0.365 4.165 4.527 0.004 0.000 0.300 439 F C 2.070 177.776 175.800 -0.157 0.000 1.092 439 F CA 2.168 59.905 58.000 -0.440 0.000 1.245 439 F CB -0.193 38.244 39.000 -0.939 0.000 0.995 439 F HN 0.222 nan 8.300 nan 0.000 0.481 440 N N -0.953 117.653 118.700 -0.157 0.000 2.216 440 N HA -0.207 4.535 4.740 0.004 0.000 0.183 440 N C 1.758 177.117 175.510 -0.251 0.000 1.017 440 N CA 1.503 54.387 53.050 -0.277 0.000 0.861 440 N CB -0.589 37.808 38.487 -0.150 0.000 0.986 440 N HN 0.445 nan 8.380 nan 0.000 0.428 441 Y N 0.101 120.364 120.300 -0.062 0.000 2.274 441 Y HA -0.029 4.524 4.550 0.004 0.000 0.290 441 Y C 1.937 177.801 175.900 -0.059 0.000 1.145 441 Y CA 0.891 58.968 58.100 -0.039 0.000 1.203 441 Y CB 0.030 38.572 38.460 0.137 0.000 0.984 441 Y HN 0.141 nan 8.280 nan 0.000 0.533 442 I N -1.682 118.956 120.570 0.114 0.000 2.235 442 I HA -0.314 3.859 4.170 0.004 0.000 0.241 442 I C 2.334 178.389 176.117 -0.104 0.000 1.085 442 I CA 0.667 61.983 61.300 0.026 0.000 1.378 442 I CB -0.496 37.507 38.000 0.005 0.000 1.076 442 I HN 0.237 nan 8.210 nan 0.000 0.415 443 C N 1.198 120.304 119.300 -0.324 0.000 2.369 443 C HA -0.246 4.216 4.460 0.004 0.000 0.273 443 C C 2.577 177.456 174.990 -0.186 0.000 1.172 443 C CA 1.352 60.171 59.018 -0.331 0.000 1.791 443 C CB -1.557 25.834 27.740 -0.581 0.000 2.086 443 C HN 0.570 nan 8.230 nan 0.000 0.459 444 N N -0.716 117.861 118.700 -0.205 0.000 2.309 444 N HA -0.107 4.636 4.740 0.004 0.000 0.182 444 N C 1.362 176.753 175.510 -0.198 0.000 1.018 444 N CA 1.294 54.216 53.050 -0.214 0.000 0.876 444 N CB -0.757 37.542 38.487 -0.313 0.000 0.972 444 N HN 0.791 nan 8.380 nan 0.000 0.434 445 H N 0.380 119.300 119.070 -0.250 0.000 2.276 445 H HA 0.024 4.583 4.556 0.004 0.000 0.301 445 H C 1.872 177.212 175.328 0.019 0.000 1.073 445 H CA 1.576 57.531 56.048 -0.155 0.000 1.311 445 H CB 0.030 29.761 29.762 -0.053 0.000 1.379 445 H HN -0.128 nan 8.280 nan 0.000 0.494 446 V N 0.946 121.007 119.914 0.245 0.000 2.332 446 V HA -0.254 3.869 4.120 0.004 0.000 0.248 446 V C 2.485 178.647 176.094 0.114 0.000 1.055 446 V CA 2.257 64.663 62.300 0.177 0.000 1.038 446 V CB -0.528 31.322 31.823 0.046 0.000 0.651 446 V HN 0.421 nan 8.190 nan 0.000 0.450 447 K N -0.790 119.644 120.400 0.056 0.000 2.026 447 K HA -0.245 4.077 4.320 0.004 0.000 0.208 447 K C 2.246 178.882 176.600 0.060 0.000 1.048 447 K CA 2.030 58.338 56.287 0.035 0.000 0.929 447 K CB -0.367 32.134 32.500 0.001 0.000 0.713 447 K HN 0.571 nan 8.250 nan 0.000 0.439 448 Y N 0.153 120.438 120.300 -0.025 0.000 2.293 448 Y HA -0.113 4.439 4.550 0.004 0.000 0.291 448 Y C 1.736 177.676 175.900 0.067 0.000 1.137 448 Y CA 1.415 59.525 58.100 0.017 0.000 1.202 448 Y CB -0.024 38.445 38.460 0.015 0.000 0.990 448 Y HN 0.145 nan 8.280 nan 0.000 0.537 449 A N -1.140 121.802 122.820 0.203 0.000 1.984 449 A HA 0.003 4.326 4.320 0.004 0.000 0.214 449 A C 2.118 179.765 177.584 0.105 0.000 1.173 449 A CA 1.390 53.546 52.037 0.198 0.000 0.673 449 A CB -0.937 18.235 19.000 0.286 0.000 0.830 449 A HN 0.432 nan 8.150 nan 0.000 0.453 450 T N 0.238 114.844 114.554 0.086 0.000 2.737 450 T HA -0.120 4.232 4.350 0.004 0.000 0.265 450 T C 1.161 175.861 174.700 0.001 0.000 1.038 450 T CA 1.454 63.591 62.100 0.062 0.000 1.144 450 T CB -0.364 68.539 68.868 0.058 0.000 0.866 450 T HN 0.617 nan 8.240 nan 0.000 0.434 451 N N 1.034 119.701 118.700 -0.055 0.000 2.708 451 N HA -0.231 4.512 4.740 0.004 0.000 0.249 451 N C -0.426 175.048 175.510 -0.060 0.000 1.097 451 N CA 0.899 53.889 53.050 -0.100 0.000 0.710 451 N CB -1.579 36.815 38.487 -0.155 0.000 1.032 451 N HN 0.626 nan 8.380 nan 0.000 0.551 452 K N -2.711 117.668 120.400 -0.035 0.000 3.071 452 K HA -0.206 4.116 4.320 0.004 0.000 0.265 452 K C 0.999 177.577 176.600 -0.036 0.000 1.060 452 K CA 0.992 57.261 56.287 -0.031 0.000 0.767 452 K CB -1.805 30.674 32.500 -0.034 0.000 1.241 452 K HN 0.918 nan 8.250 nan 0.000 0.486 453 G N 0.421 109.205 108.800 -0.025 0.000 2.232 453 G HA2 -0.340 3.623 3.960 0.004 0.000 0.226 453 G HA3 -0.340 3.623 3.960 0.004 0.000 0.226 453 G C -0.068 174.807 174.900 -0.041 0.000 0.996 453 G CA 0.149 45.232 45.100 -0.028 0.000 0.626 453 G HN 0.509 nan 8.290 nan 0.000 0.509 454 N N 1.220 119.884 118.700 -0.061 0.000 3.124 454 N HA 0.403 5.146 4.740 0.004 0.000 0.284 454 N C 0.347 175.812 175.510 -0.075 0.000 1.209 454 N CA -0.713 52.280 53.050 -0.096 0.000 1.149 454 N CB -0.153 38.279 38.487 -0.092 0.000 1.434 454 N HN 0.165 nan 8.380 nan 0.000 0.529 455 L N 2.134 123.335 121.223 -0.036 0.000 2.529 455 L HA 0.026 4.368 4.340 0.004 0.000 0.287 455 L C 0.602 177.587 176.870 0.192 0.000 1.241 455 L CA 1.128 56.040 54.840 0.119 0.000 0.857 455 L CB 0.232 42.464 42.059 0.287 0.000 1.113 455 L HN 0.406 nan 8.230 nan 0.000 0.504 456 R N 1.124 121.783 120.500 0.265 0.000 2.628 456 R HA 0.488 4.831 4.340 0.004 0.000 0.288 456 R C -0.758 175.759 176.300 0.361 0.000 0.980 456 R CA -0.706 55.590 56.100 0.326 0.000 0.891 456 R CB 1.743 32.120 30.300 0.128 0.000 1.188 456 R HN 0.624 nan 8.270 nan 0.000 0.450 457 S N 1.148 117.057 115.700 0.348 0.000 2.580 457 S HA 0.654 5.127 4.470 0.004 0.000 0.274 457 S C -0.272 174.398 174.600 0.116 0.000 1.329 457 S CA -0.601 57.690 58.200 0.152 0.000 1.036 457 S CB 1.529 64.751 63.200 0.036 0.000 0.919 457 S HN 0.724 nan 8.310 nan 0.000 0.515 458 A N 1.834 124.670 122.820 0.026 0.000 2.604 458 A HA 0.783 5.106 4.320 0.004 0.000 0.295 458 A C -1.250 176.340 177.584 0.010 0.000 1.067 458 A CA -0.665 51.327 52.037 -0.074 0.000 0.683 458 A CB 1.105 20.037 19.000 -0.114 0.000 1.281 458 A HN 0.841 nan 8.150 nan 0.000 0.407 459 I N 0.310 120.888 120.570 0.012 0.000 2.865 459 I HA 0.711 4.883 4.170 0.004 0.000 0.302 459 I C -1.070 175.167 176.117 0.201 0.000 1.140 459 I CA -0.294 61.148 61.300 0.237 0.000 1.021 459 I CB 2.511 40.590 38.000 0.131 0.000 1.233 459 I HN 0.584 nan 8.210 nan 0.000 0.427 460 T N 7.409 122.118 114.554 0.258 0.000 2.833 460 T HA 0.540 4.892 4.350 0.004 0.000 0.297 460 T C -0.462 174.091 174.700 -0.245 0.000 1.015 460 T CA -0.178 61.944 62.100 0.036 0.000 0.963 460 T CB 0.541 69.511 68.868 0.170 0.000 0.955 460 T HN 0.281 nan 8.240 nan 0.000 0.449 461 I N 4.587 124.913 120.570 -0.406 0.000 2.306 461 I HA 0.372 4.544 4.170 0.004 0.000 0.288 461 I C -0.166 175.578 176.117 -0.620 0.000 1.036 461 I CA -0.609 60.422 61.300 -0.449 0.000 1.221 461 I CB 0.305 37.991 38.000 -0.524 0.000 1.385 461 I HN 0.459 nan 8.210 nan 0.000 0.472 462 F N 6.891 126.735 119.950 -0.177 0.000 2.440 462 F HA 0.318 4.848 4.527 0.004 0.000 0.323 462 F C -1.752 173.948 175.800 -0.167 0.000 1.192 462 F CA -2.137 55.706 58.000 -0.262 0.000 1.252 462 F CB -0.382 38.492 39.000 -0.210 0.000 1.214 462 F HN 0.260 nan 8.300 nan 0.000 0.578 463 P HA -0.020 nan 4.420 nan 0.000 0.264 463 P C -0.920 176.385 177.300 0.009 0.000 1.183 463 P CA -0.200 62.810 63.100 -0.149 0.000 0.763 463 P CB 0.200 31.654 31.700 -0.409 0.000 0.807 464 Q N 3.175 122.921 119.800 -0.089 0.000 2.428 464 Q HA 0.002 4.344 4.340 0.004 0.000 0.276 464 Q C 0.205 176.103 176.000 -0.170 0.000 1.059 464 Q CA -0.289 55.235 55.803 -0.466 0.000 0.923 464 Q CB 0.571 28.773 28.738 -0.894 0.000 1.283 464 Q HN 0.349 nan 8.270 nan 0.000 0.447 465 R N 0.648 121.054 120.500 -0.156 0.000 2.697 465 R HA -0.039 4.303 4.340 0.004 0.000 0.265 465 R C 0.238 176.499 176.300 -0.066 0.000 1.009 465 R CA 1.238 57.310 56.100 -0.046 0.000 1.099 465 R CB 0.476 30.742 30.300 -0.057 0.000 0.965 465 R HN 0.977 nan 8.270 nan 0.000 0.428 466 T N -0.790 113.764 114.554 0.000 0.000 3.479 466 T HA 0.018 4.370 4.350 0.004 0.000 0.197 466 T C 0.853 175.553 174.700 -0.000 0.000 0.912 466 T CA 0.188 62.277 62.100 -0.018 0.000 1.281 466 T CB -0.310 68.543 68.868 -0.025 0.000 1.588 466 T HN 0.710 nan 8.240 nan 0.000 0.389 467 D N 1.026 121.446 120.400 0.034 0.000 2.339 467 D HA 0.289 4.931 4.640 0.004 0.000 0.217 467 D C 1.613 177.949 176.300 0.060 0.000 1.050 467 D CA 0.617 54.646 54.000 0.048 0.000 0.856 467 D CB -0.513 40.327 40.800 0.065 0.000 0.922 467 D HN 0.966 nan 8.370 nan 0.000 0.518 468 G N 0.780 109.621 108.800 0.068 0.000 2.162 468 G HA2 -0.368 3.594 3.960 0.004 0.000 0.260 468 G HA3 -0.368 3.594 3.960 0.004 0.000 0.260 468 G C 0.939 175.870 174.900 0.052 0.000 0.976 468 G CA 0.514 45.643 45.100 0.049 0.000 0.655 468 G HN 0.467 nan 8.290 nan 0.000 0.533 469 K N -0.804 119.661 120.400 0.108 0.000 2.358 469 K HA 0.247 4.569 4.320 0.004 0.000 0.200 469 K C 0.532 177.053 176.600 -0.132 0.000 1.030 469 K CA 0.142 56.441 56.287 0.020 0.000 1.097 469 K CB 0.410 32.937 32.500 0.046 0.000 0.862 469 K HN 0.499 nan 8.250 nan 0.000 0.534 470 H N 0.182 119.260 119.070 0.013 0.000 2.651 470 H HA 0.175 4.734 4.556 0.004 0.000 0.241 470 H C -1.223 174.121 175.328 0.027 0.000 1.225 470 H CA -0.738 55.316 56.048 0.010 0.000 0.942 470 H CB 0.305 30.093 29.762 0.044 0.000 1.996 470 H HN -0.024 nan 8.280 nan 0.000 0.600 471 D N 0.447 120.896 120.400 0.083 0.000 2.389 471 D HA 0.039 4.681 4.640 0.004 0.000 0.247 471 D C -0.055 176.267 176.300 0.037 0.000 1.128 471 D CA 0.079 54.153 54.000 0.124 0.000 0.884 471 D CB 0.539 41.390 40.800 0.085 0.000 1.194 471 D HN 0.128 nan 8.370 nan 0.000 0.441 472 F N 2.791 122.779 119.950 0.064 0.000 2.444 472 F HA 0.249 4.779 4.527 0.004 0.000 0.360 472 F C 1.160 176.982 175.800 0.036 0.000 1.106 472 F CA -0.099 57.919 58.000 0.031 0.000 1.170 472 F CB 0.466 39.489 39.000 0.039 0.000 1.113 472 F HN -0.153 nan 8.300 nan 0.000 0.521 473 R N 2.207 122.788 120.500 0.136 0.000 2.686 473 R HA 0.529 4.871 4.340 0.004 0.000 0.286 473 R C -1.399 175.007 176.300 0.177 0.000 0.969 473 R CA -1.026 55.166 56.100 0.152 0.000 0.898 473 R CB 2.110 32.487 30.300 0.128 0.000 1.183 473 R HN 0.302 nan 8.270 nan 0.000 0.456 474 V N 3.541 123.536 119.914 0.134 0.000 2.320 474 V HA 0.079 4.202 4.120 0.004 0.000 0.265 474 V C 0.614 176.831 176.094 0.206 0.000 1.048 474 V CA -0.473 61.904 62.300 0.128 0.000 0.865 474 V CB 0.559 32.403 31.823 0.035 0.000 1.043 474 V HN 0.736 nan 8.190 nan 0.000 0.474 475 W N 2.404 123.714 121.300 0.016 0.000 2.338 475 W HA -0.105 4.558 4.660 0.004 0.000 0.304 475 W C 1.197 177.615 176.519 -0.168 0.000 1.212 475 W CA 0.291 57.692 57.345 0.093 0.000 1.264 475 W CB -0.723 28.936 29.460 0.333 0.000 1.142 475 W HN 0.514 nan 8.180 nan 0.000 0.512 476 N N 0.285 118.916 118.700 -0.116 0.000 2.356 476 N HA -0.030 4.712 4.740 0.004 0.000 0.252 476 N C 1.344 176.647 175.510 -0.345 0.000 1.241 476 N CA 0.983 53.694 53.050 -0.565 0.000 0.861 476 N CB 0.626 38.982 38.487 -0.220 0.000 1.075 476 N HN -0.026 nan 8.380 nan 0.000 0.461 477 S N 1.577 117.049 115.700 -0.380 0.000 2.406 477 S HA -0.082 4.391 4.470 0.004 0.000 0.228 477 S C 0.279 174.775 174.600 -0.173 0.000 1.020 477 S CA 0.697 58.781 58.200 -0.193 0.000 0.965 477 S CB 0.026 63.158 63.200 -0.113 0.000 0.798 477 S HN 0.669 nan 8.310 nan 0.000 0.488 478 Q N -0.476 119.212 119.800 -0.187 0.000 2.423 478 Q HA 0.533 4.876 4.340 0.004 0.000 0.278 478 Q C 0.364 176.233 176.000 -0.220 0.000 1.097 478 Q CA -0.589 55.094 55.803 -0.199 0.000 0.809 478 Q CB 1.956 30.606 28.738 -0.146 0.000 1.391 478 Q HN 0.095 nan 8.270 nan 0.000 0.428 479 L N 0.598 121.684 121.223 -0.229 0.000 2.012 479 L HA -0.064 4.278 4.340 0.004 0.000 0.210 479 L C 0.712 177.432 176.870 -0.249 0.000 1.073 479 L CA 1.377 56.099 54.840 -0.198 0.000 0.748 479 L CB -0.173 41.766 42.059 -0.200 0.000 0.891 479 L HN 0.510 nan 8.230 nan 0.000 0.431 480 I N -0.371 119.957 120.570 -0.403 0.000 2.406 480 I HA 0.443 4.615 4.170 0.004 0.000 0.290 480 I C -0.269 175.255 176.117 -0.988 0.000 0.999 480 I CA -0.490 60.402 61.300 -0.680 0.000 1.124 480 I CB 1.724 39.211 38.000 -0.855 0.000 1.289 480 I HN 0.156 nan 8.210 nan 0.000 0.441 481 R N 4.163 124.202 120.500 -0.768 0.000 2.687 481 R HA 0.383 4.726 4.340 0.004 0.000 0.265 481 R C -1.903 174.182 176.300 -0.358 0.000 1.048 481 R CA -0.931 54.861 56.100 -0.513 0.000 0.884 481 R CB 2.560 32.754 30.300 -0.177 0.000 1.258 481 R HN 0.481 nan 8.270 nan 0.000 0.469 482 Y N 0.501 120.843 120.300 0.069 0.000 2.323 482 Y HA 0.450 5.002 4.550 0.004 0.000 0.331 482 Y C 0.944 176.876 175.900 0.054 0.000 1.092 482 Y CA -0.567 57.605 58.100 0.121 0.000 1.150 482 Y CB 1.573 40.195 38.460 0.270 0.000 1.200 482 Y HN 0.662 nan 8.280 nan 0.000 0.472 483 A N 2.086 125.006 122.820 0.167 0.000 2.555 483 A HA 0.446 4.768 4.320 0.004 0.000 0.233 483 A C 0.585 178.012 177.584 -0.263 0.000 1.060 483 A CA 0.575 52.535 52.037 -0.127 0.000 0.759 483 A CB -0.360 18.545 19.000 -0.158 0.000 0.995 483 A HN 0.905 nan 8.150 nan 0.000 0.506 484 G N -0.349 108.210 108.800 -0.400 0.000 2.524 484 G HA2 0.595 4.558 3.960 0.004 0.000 0.310 484 G HA3 0.595 4.558 3.960 0.004 0.000 0.310 484 G C -1.407 173.217 174.900 -0.461 0.000 1.279 484 G CA -0.402 44.479 45.100 -0.366 0.000 0.974 484 G HN 0.596 nan 8.290 nan 0.000 0.484 485 Y N 0.571 120.885 120.300 0.022 0.000 2.327 485 Y HA 0.387 4.940 4.550 0.004 0.000 0.325 485 Y C 0.309 176.208 175.900 -0.002 0.000 0.999 485 Y CA -1.086 57.025 58.100 0.018 0.000 1.195 485 Y CB 2.461 40.933 38.460 0.020 0.000 1.132 485 Y HN 0.452 nan 8.280 nan 0.000 0.455 486 K N 3.942 124.416 120.400 0.123 0.000 2.378 486 K HA 0.107 4.430 4.320 0.004 0.000 0.288 486 K C -0.059 176.582 176.600 0.069 0.000 1.057 486 K CA -0.038 56.291 56.287 0.069 0.000 0.971 486 K CB 0.397 32.923 32.500 0.044 0.000 0.975 486 K HN 0.510 nan 8.250 nan 0.000 0.475 487 Q N 4.646 124.477 119.800 0.052 0.000 2.471 487 Q HA 0.102 4.445 4.340 0.004 0.000 0.223 487 Q C -1.577 174.433 176.000 0.016 0.000 1.045 487 Q CA -1.520 54.300 55.803 0.028 0.000 0.956 487 Q CB 0.127 28.875 28.738 0.017 0.000 1.249 487 Q HN 0.534 nan 8.270 nan 0.000 0.549 488 P HA -0.055 nan 4.420 nan 0.000 0.245 488 P C 0.003 177.304 177.300 0.002 0.000 1.212 488 P CA 0.717 63.818 63.100 0.002 0.000 0.774 488 P CB 0.189 31.886 31.700 -0.005 0.000 0.999 489 D N -1.336 119.066 120.400 0.003 0.000 2.358 489 D HA 0.162 4.805 4.640 0.004 0.000 0.224 489 D C 1.440 177.744 176.300 0.006 0.000 1.123 489 D CA 0.001 54.002 54.000 0.003 0.000 0.833 489 D CB -0.640 40.160 40.800 -0.000 0.000 0.946 489 D HN 0.171 nan 8.370 nan 0.000 0.505 490 G N 0.356 109.161 108.800 0.009 0.000 2.267 490 G HA2 -0.345 3.618 3.960 0.004 0.000 0.257 490 G HA3 -0.345 3.618 3.960 0.004 0.000 0.257 490 G C 0.620 175.528 174.900 0.012 0.000 0.998 490 G CA 0.647 45.754 45.100 0.011 0.000 0.620 490 G HN 0.899 nan 8.290 nan 0.000 0.529 491 S N -0.417 115.289 115.700 0.011 0.000 2.617 491 S HA 0.638 5.110 4.470 0.004 0.000 0.259 491 S C 0.006 174.615 174.600 0.015 0.000 1.301 491 S CA 1.010 59.216 58.200 0.011 0.000 0.984 491 S CB 1.691 64.897 63.200 0.009 0.000 0.954 491 S HN 0.884 nan 8.310 nan 0.000 0.572 492 T N 1.631 116.189 114.554 0.007 0.000 2.991 492 T HA 0.456 4.808 4.350 0.004 0.000 0.303 492 T C -1.221 173.473 174.700 -0.010 0.000 1.015 492 T CA -0.522 61.580 62.100 0.004 0.000 1.007 492 T CB 1.151 70.005 68.868 -0.023 0.000 1.034 492 T HN 0.651 nan 8.240 nan 0.000 0.446 493 L N 3.727 124.976 121.223 0.042 0.000 2.282 493 L HA 0.791 5.133 4.340 0.004 0.000 0.288 493 L C 0.643 177.519 176.870 0.010 0.000 1.033 493 L CA 1.244 56.115 54.840 0.052 0.000 0.807 493 L CB -0.001 42.144 42.059 0.144 0.000 1.209 493 L HN 1.014 nan 8.230 nan 0.000 0.423 494 G N 3.949 112.671 108.800 -0.129 0.000 2.464 494 G HA2 -0.188 3.775 3.960 0.004 0.000 0.216 494 G HA3 -0.188 3.775 3.960 0.004 0.000 0.216 494 G C -0.981 173.592 174.900 -0.545 0.000 1.186 494 G CA -0.078 44.903 45.100 -0.199 0.000 1.010 494 G HN 0.782 nan 8.290 nan 0.000 0.585 495 D N 1.545 121.775 120.400 -0.284 0.000 2.317 495 D HA 0.572 5.214 4.640 0.004 0.000 0.234 495 D C -1.074 175.141 176.300 -0.142 0.000 1.112 495 D CA -1.970 51.864 54.000 -0.277 0.000 0.840 495 D CB 1.597 42.552 40.800 0.259 0.000 1.078 495 D HN -0.022 nan 8.370 nan 0.000 0.486 496 P HA -0.066 nan 4.420 nan 0.000 0.220 496 P C 0.939 178.241 177.300 0.004 0.000 1.148 496 P CA 0.906 63.968 63.100 -0.064 0.000 0.803 496 P CB 0.277 31.943 31.700 -0.055 0.000 0.782 497 A N 0.077 122.926 122.820 0.048 0.000 1.933 497 A HA -0.176 4.147 4.320 0.004 0.000 0.218 497 A C 1.803 179.439 177.584 0.086 0.000 1.175 497 A CA 1.579 53.666 52.037 0.084 0.000 0.628 497 A CB -1.153 17.924 19.000 0.129 0.000 0.814 497 A HN 0.160 nan 8.150 nan 0.000 0.444 498 N N -0.028 118.722 118.700 0.082 0.000 2.314 498 N HA 0.089 4.832 4.740 0.004 0.000 0.200 498 N C 1.304 176.836 175.510 0.035 0.000 1.135 498 N CA 0.353 53.459 53.050 0.093 0.000 0.835 498 N CB 0.154 38.710 38.487 0.116 0.000 0.989 498 N HN 0.240 nan 8.380 nan 0.000 0.478 499 V N 1.462 121.378 119.914 0.003 0.000 2.215 499 V HA -0.342 3.781 4.120 0.004 0.000 0.249 499 V C 2.651 178.728 176.094 -0.029 0.000 1.054 499 V CA 2.060 64.345 62.300 -0.026 0.000 1.012 499 V CB -0.549 31.270 31.823 -0.007 0.000 0.639 499 V HN 0.367 nan 8.190 nan 0.000 0.448 500 Q N -1.051 118.739 119.800 -0.018 0.000 2.045 500 Q HA -0.287 4.055 4.340 0.004 0.000 0.206 500 Q C 2.133 178.031 176.000 -0.171 0.000 0.991 500 Q CA 2.648 58.402 55.803 -0.082 0.000 0.851 500 Q CB -0.348 28.349 28.738 -0.067 0.000 0.911 500 Q HN 0.619 nan 8.270 nan 0.000 0.418 501 F N 1.022 120.789 119.950 -0.305 0.000 2.134 501 F HA -0.183 4.347 4.527 0.004 0.000 0.299 501 F C 2.053 177.717 175.800 -0.227 0.000 1.097 501 F CA 2.003 59.785 58.000 -0.364 0.000 1.264 501 F CB -0.708 38.147 39.000 -0.242 0.000 1.001 501 F HN 0.061 nan 8.300 nan 0.000 0.479 502 T N 0.068 114.474 114.554 -0.247 0.000 2.635 502 T HA -0.287 4.065 4.350 0.004 0.000 0.267 502 T C 1.723 176.301 174.700 -0.204 0.000 1.040 502 T CA 2.018 63.948 62.100 -0.285 0.000 1.156 502 T CB -0.475 68.289 68.868 -0.175 0.000 0.863 502 T HN 0.334 nan 8.240 nan 0.000 0.430 503 E N 0.310 120.429 120.200 -0.134 0.000 2.118 503 E HA -0.090 4.263 4.350 0.004 0.000 0.195 503 E C 2.087 178.604 176.600 -0.139 0.000 0.992 503 E CA 0.929 57.282 56.400 -0.079 0.000 0.804 503 E CB -0.311 29.345 29.700 -0.075 0.000 0.741 503 E HN 0.494 nan 8.360 nan 0.000 0.458 504 I N 0.058 120.475 120.570 -0.256 0.000 2.090 504 I HA -0.370 3.803 4.170 0.004 0.000 0.236 504 I C 2.327 178.288 176.117 -0.261 0.000 1.064 504 I CA 0.857 62.015 61.300 -0.236 0.000 1.324 504 I CB -0.353 37.495 38.000 -0.253 0.000 1.044 504 I HN 0.284 nan 8.210 nan 0.000 0.399 505 C N 0.959 119.963 119.300 -0.493 0.000 2.353 505 C HA -0.255 4.207 4.460 0.004 0.000 0.272 505 C C 2.715 177.668 174.990 -0.061 0.000 1.165 505 C CA 1.056 59.831 59.018 -0.406 0.000 1.786 505 C CB -1.148 26.160 27.740 -0.721 0.000 2.071 505 C HN 0.451 nan 8.230 nan 0.000 0.451 506 I N -0.150 120.441 120.570 0.036 0.000 2.208 506 I HA -0.289 3.884 4.170 0.004 0.000 0.245 506 I C 2.820 178.944 176.117 0.012 0.000 1.097 506 I CA 1.642 63.008 61.300 0.110 0.000 1.363 506 I CB -0.664 37.411 38.000 0.125 0.000 1.051 506 I HN 0.508 nan 8.210 nan 0.000 0.413 507 Q N 0.373 120.147 119.800 -0.043 0.000 2.124 507 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 507 Q C 1.755 177.708 176.000 -0.079 0.000 0.977 507 Q CA 1.176 56.937 55.803 -0.071 0.000 0.850 507 Q CB 0.127 28.807 28.738 -0.096 0.000 0.901 507 Q HN 0.465 nan 8.270 nan 0.000 0.429 508 Q N -1.241 118.509 119.800 -0.083 0.000 2.466 508 Q HA 0.063 4.405 4.340 0.004 0.000 0.210 508 Q C 0.950 176.911 176.000 -0.065 0.000 0.961 508 Q CA 0.917 56.666 55.803 -0.090 0.000 0.953 508 Q CB 0.670 29.332 28.738 -0.126 0.000 1.011 508 Q HN 0.581 nan 8.270 nan 0.000 0.516 509 G N -0.326 108.458 108.800 -0.026 0.000 2.179 509 G HA2 -0.226 3.737 3.960 0.004 0.000 0.220 509 G HA3 -0.226 3.737 3.960 0.004 0.000 0.220 509 G C -0.432 174.497 174.900 0.047 0.000 0.990 509 G CA -0.261 44.832 45.100 -0.012 0.000 0.646 509 G HN 0.330 nan 8.290 nan 0.000 0.517 510 W N 3.422 124.651 121.300 -0.118 0.000 2.322 510 W HA 0.565 5.227 4.660 0.004 0.000 0.328 510 W C 0.175 176.656 176.519 -0.064 0.000 1.395 510 W CA -0.332 56.956 57.345 -0.095 0.000 1.267 510 W CB 0.649 30.047 29.460 -0.103 0.000 1.259 510 W HN -0.085 nan 8.180 nan 0.000 0.560 511 K N 6.665 126.823 120.400 -0.404 0.000 2.257 511 K HA 0.395 4.718 4.320 0.004 0.000 0.270 511 K C -0.140 175.953 176.600 -0.845 0.000 1.098 511 K CA -0.341 55.676 56.287 -0.451 0.000 0.943 511 K CB 0.485 32.813 32.500 -0.287 0.000 1.316 511 K HN 0.487 nan 8.250 nan 0.000 0.447 512 A N 4.729 127.043 122.820 -0.843 0.000 2.454 512 A HA 0.279 4.601 4.320 0.004 0.000 0.260 512 A C -1.216 176.028 177.584 -0.567 0.000 1.106 512 A CA -0.949 50.463 52.037 -1.042 0.000 0.780 512 A CB 0.161 18.904 19.000 -0.430 0.000 1.044 512 A HN 0.351 nan 8.150 nan 0.000 0.498 513 P HA -0.147 nan 4.420 nan 0.000 0.215 513 P C -0.004 177.179 177.300 -0.194 0.000 1.153 513 P CA 0.851 63.826 63.100 -0.208 0.000 0.853 513 P CB -0.013 31.653 31.700 -0.057 0.000 0.788 514 R N -2.119 118.266 120.500 -0.190 0.000 3.281 514 R HA -0.054 4.289 4.340 0.004 0.000 0.271 514 R C 0.566 176.831 176.300 -0.060 0.000 1.099 514 R CA 0.178 56.012 56.100 -0.443 0.000 0.732 514 R CB -2.646 27.295 30.300 -0.598 0.000 1.269 514 R HN 0.384 nan 8.270 nan 0.000 0.412 515 G N -0.384 108.516 108.800 0.166 0.000 2.601 515 G HA2 0.410 4.373 3.960 0.004 0.000 0.317 515 G HA3 0.410 4.373 3.960 0.004 0.000 0.317 515 G C 0.397 175.394 174.900 0.161 0.000 1.246 515 G CA -0.611 44.574 45.100 0.142 0.000 1.012 515 G HN 0.196 nan 8.290 nan 0.000 0.494 516 R N -1.476 119.039 120.500 0.024 0.000 2.189 516 R HA 0.112 4.454 4.340 0.004 0.000 0.218 516 R C -0.188 175.721 176.300 -0.652 0.000 1.074 516 R CA 0.896 56.841 56.100 -0.259 0.000 0.991 516 R CB -0.139 29.960 30.300 -0.335 0.000 0.883 516 R HN 0.349 nan 8.270 nan 0.000 0.457 517 F N 0.672 120.662 119.950 0.066 0.000 2.794 517 F HA 0.275 4.805 4.527 0.004 0.000 0.353 517 F C -1.202 174.724 175.800 0.210 0.000 1.371 517 F CA -1.236 56.657 58.000 -0.179 0.000 1.173 517 F CB 0.994 39.648 39.000 -0.576 0.000 1.693 517 F HN -0.216 nan 8.300 nan 0.000 0.606 518 D N 1.753 122.451 120.400 0.498 0.000 2.274 518 D HA 0.273 4.916 4.640 0.004 0.000 0.239 518 D C 0.134 176.762 176.300 0.547 0.000 1.104 518 D CA -0.158 54.150 54.000 0.514 0.000 0.840 518 D CB 2.358 43.489 40.800 0.552 0.000 1.100 518 D HN -0.002 nan 8.370 nan 0.000 0.477 519 V N 3.249 123.417 119.914 0.424 0.000 2.599 519 V HA -0.014 4.109 4.120 0.004 0.000 0.300 519 V C 0.980 177.151 176.094 0.129 0.000 1.034 519 V CA -0.121 62.284 62.300 0.175 0.000 1.115 519 V CB 0.214 32.091 31.823 0.090 0.000 0.934 519 V HN 0.364 nan 8.190 nan 0.000 0.485 520 L N 7.659 128.838 121.223 -0.073 0.000 2.439 520 L HA 0.416 4.758 4.340 0.004 0.000 0.261 520 L C -1.897 174.795 176.870 -0.295 0.000 1.153 520 L CA -1.513 53.135 54.840 -0.321 0.000 0.808 520 L CB 1.260 43.182 42.059 -0.228 0.000 1.126 520 L HN 0.494 nan 8.230 nan 0.000 0.460 521 P HA 0.217 nan 4.420 nan 0.000 0.286 521 P C -0.913 176.313 177.300 -0.122 0.000 1.261 521 P CA -0.577 62.350 63.100 -0.288 0.000 0.821 521 P CB 0.894 32.307 31.700 -0.479 0.000 1.013 522 L N 2.185 123.432 121.223 0.041 0.000 2.499 522 L HA 0.064 4.406 4.340 0.004 0.000 0.273 522 L C 0.666 177.613 176.870 0.130 0.000 1.195 522 L CA -0.194 54.728 54.840 0.137 0.000 0.882 522 L CB -0.144 42.047 42.059 0.220 0.000 1.133 522 L HN 0.272 nan 8.230 nan 0.000 0.483 523 L N 5.925 127.258 121.223 0.183 0.000 2.298 523 L HA 0.526 4.868 4.340 0.004 0.000 0.284 523 L C -0.688 176.205 176.870 0.038 0.000 1.013 523 L CA -0.056 54.824 54.840 0.065 0.000 0.824 523 L CB 1.125 43.266 42.059 0.138 0.000 1.221 523 L HN 0.348 nan 8.230 nan 0.000 0.418 524 L N 4.586 125.799 121.223 -0.017 0.000 2.356 524 L HA 0.552 4.895 4.340 0.004 0.000 0.277 524 L C -0.374 176.403 176.870 -0.155 0.000 0.996 524 L CA -0.604 54.224 54.840 -0.019 0.000 0.822 524 L CB 1.842 43.934 42.059 0.055 0.000 1.256 524 L HN 0.577 nan 8.230 nan 0.000 0.413 525 Q N 2.697 122.404 119.800 -0.156 0.000 2.303 525 Q HA 0.710 5.052 4.340 0.004 0.000 0.257 525 Q C -1.005 174.838 176.000 -0.262 0.000 0.941 525 Q CA -0.489 55.191 55.803 -0.206 0.000 0.931 525 Q CB 1.780 30.483 28.738 -0.058 0.000 1.215 525 Q HN 0.784 nan 8.270 nan 0.000 0.437 526 A N 4.343 126.941 122.820 -0.371 0.000 2.337 526 A HA 0.348 4.671 4.320 0.004 0.000 0.329 526 A C 0.066 177.093 177.584 -0.927 0.000 1.146 526 A CA -0.506 51.041 52.037 -0.817 0.000 0.800 526 A CB 0.804 19.583 19.000 -0.369 0.000 1.220 526 A HN 1.100 nan 8.150 nan 0.000 0.472 527 N N 0.708 118.382 118.700 -1.709 0.000 2.708 527 N HA -0.262 4.481 4.740 0.004 0.000 0.251 527 N C 1.034 176.376 175.510 -0.280 0.000 1.017 527 N CA 1.501 54.181 53.050 -0.617 0.000 0.742 527 N CB -0.680 37.699 38.487 -0.180 0.000 0.943 527 N HN 2.172 nan 8.380 nan 0.000 0.539 528 G N -1.057 107.578 108.800 -0.276 0.000 2.184 528 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 528 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 528 G C 0.164 175.009 174.900 -0.093 0.000 0.975 528 G CA 0.482 45.484 45.100 -0.164 0.000 0.642 528 G HN 0.591 nan 8.290 nan 0.000 0.536 529 N N 1.428 120.037 118.700 -0.152 0.000 2.467 529 N HA 0.317 5.059 4.740 0.004 0.000 0.262 529 N C -0.004 175.412 175.510 -0.156 0.000 1.234 529 N CA -0.267 52.721 53.050 -0.103 0.000 0.952 529 N CB 0.366 38.786 38.487 -0.112 0.000 1.158 529 N HN 0.191 nan 8.380 nan 0.000 0.463 530 D N 1.407 121.733 120.400 -0.123 0.000 2.506 530 D HA 0.051 4.693 4.640 0.004 0.000 0.234 530 D C -1.812 174.254 176.300 -0.390 0.000 1.143 530 D CA -0.101 53.715 54.000 -0.307 0.000 0.871 530 D CB 0.218 41.008 40.800 -0.017 0.000 1.190 530 D HN 0.307 nan 8.370 nan 0.000 0.459 531 P HA 0.284 nan 4.420 nan 0.000 0.281 531 P C -0.885 176.180 177.300 -0.393 0.000 1.264 531 P CA -0.584 62.155 63.100 -0.601 0.000 0.824 531 P CB 1.388 32.362 31.700 -1.210 0.000 1.092 532 E N 0.388 120.412 120.200 -0.294 0.000 2.222 532 E HA 0.407 4.760 4.350 0.004 0.000 0.267 532 E C -0.496 175.814 176.600 -0.484 0.000 0.884 532 E CA -0.977 55.212 56.400 -0.353 0.000 0.764 532 E CB 1.796 31.304 29.700 -0.319 0.000 1.169 532 E HN 0.361 nan 8.360 nan 0.000 0.413 533 L N 3.005 123.864 121.223 -0.606 0.000 2.416 533 L HA 0.330 4.673 4.340 0.004 0.000 0.272 533 L C -0.797 175.469 176.870 -1.007 0.000 1.161 533 L CA 0.305 54.812 54.840 -0.555 0.000 0.845 533 L CB 0.081 41.938 42.059 -0.337 0.000 1.119 533 L HN 0.466 nan 8.230 nan 0.000 0.464 534 F N 1.027 120.822 119.950 -0.258 0.000 2.588 534 F HA 0.258 4.787 4.527 0.004 0.000 0.318 534 F C -0.022 175.638 175.800 -0.234 0.000 1.155 534 F CA -0.648 57.109 58.000 -0.405 0.000 0.967 534 F CB 1.562 40.104 39.000 -0.764 0.000 1.236 534 F HN 0.376 nan 8.300 nan 0.000 0.455 535 Q N 3.723 123.524 119.800 0.002 0.000 2.304 535 Q HA 0.447 4.790 4.340 0.004 0.000 0.260 535 Q C -0.520 175.612 176.000 0.221 0.000 0.965 535 Q CA -0.316 55.558 55.803 0.118 0.000 0.898 535 Q CB 0.864 29.687 28.738 0.141 0.000 1.196 535 Q HN 0.672 nan 8.270 nan 0.000 0.402 536 I N 6.935 127.668 120.570 0.271 0.000 2.588 536 I HA 0.119 4.291 4.170 0.004 0.000 0.283 536 I C -1.904 174.355 176.117 0.237 0.000 1.119 536 I CA -2.048 59.448 61.300 0.327 0.000 1.419 536 I CB 0.693 38.796 38.000 0.170 0.000 1.394 536 I HN 0.530 nan 8.210 nan 0.000 0.562 537 P HA 0.081 nan 4.420 nan 0.000 0.267 537 P C -2.168 175.199 177.300 0.111 0.000 1.209 537 P CA -1.182 62.015 63.100 0.162 0.000 0.763 537 P CB 0.089 31.868 31.700 0.132 0.000 0.816 538 P HA -0.169 nan 4.420 nan 0.000 0.220 538 P C 1.361 178.703 177.300 0.070 0.000 1.148 538 P CA 1.251 64.406 63.100 0.091 0.000 0.803 538 P CB -0.153 31.604 31.700 0.095 0.000 0.782 539 E N -0.273 119.964 120.200 0.062 0.000 2.338 539 E HA -0.138 4.215 4.350 0.004 0.000 0.197 539 E C 1.345 177.968 176.600 0.037 0.000 1.007 539 E CA 1.003 57.430 56.400 0.045 0.000 0.849 539 E CB -0.875 28.848 29.700 0.039 0.000 0.774 539 E HN 0.193 nan 8.360 nan 0.000 0.506 540 L N 1.066 122.314 121.223 0.041 0.000 2.341 540 L HA 0.052 4.395 4.340 0.004 0.000 0.214 540 L C 0.857 177.747 176.870 0.033 0.000 1.115 540 L CA 0.509 55.367 54.840 0.029 0.000 0.820 540 L CB 0.182 42.252 42.059 0.018 0.000 0.944 540 L HN -0.085 nan 8.230 nan 0.000 0.452 541 V N 1.820 121.758 119.914 0.042 0.000 2.313 541 V HA 0.112 4.235 4.120 0.004 0.000 0.252 541 V C 0.146 176.274 176.094 0.057 0.000 1.112 541 V CA -0.699 61.626 62.300 0.042 0.000 0.984 541 V CB 0.582 32.430 31.823 0.042 0.000 1.157 541 V HN -0.002 nan 8.190 nan 0.000 0.493 542 L N 5.773 127.031 121.223 0.059 0.000 2.410 542 L HA 0.383 4.726 4.340 0.004 0.000 0.273 542 L C 0.242 177.153 176.870 0.068 0.000 1.144 542 L CA 0.745 55.613 54.840 0.046 0.000 0.863 542 L CB 0.274 42.353 42.059 0.033 0.000 1.140 542 L HN 0.643 nan 8.230 nan 0.000 0.463 543 E N 3.381 123.602 120.200 0.035 0.000 2.317 543 E HA 0.546 4.898 4.350 0.004 0.000 0.270 543 E C -1.472 175.097 176.600 -0.052 0.000 0.885 543 E CA -0.941 55.485 56.400 0.043 0.000 0.760 543 E CB 2.543 32.298 29.700 0.092 0.000 1.227 543 E HN 0.323 nan 8.360 nan 0.000 0.434 544 V N 3.551 123.414 119.914 -0.085 0.000 2.378 544 V HA 0.321 4.443 4.120 0.004 0.000 0.288 544 V C -2.282 173.803 176.094 -0.016 0.000 1.016 544 V CA -1.982 60.227 62.300 -0.152 0.000 0.840 544 V CB 1.391 32.937 31.823 -0.461 0.000 0.994 544 V HN 0.539 nan 8.190 nan 0.000 0.431 545 P HA 0.267 nan 4.420 nan 0.000 0.276 545 P C -0.809 176.537 177.300 0.077 0.000 1.230 545 P CA -0.172 62.937 63.100 0.015 0.000 0.776 545 P CB 0.918 32.624 31.700 0.010 0.000 0.888 546 I N 4.521 125.169 120.570 0.130 0.000 2.304 546 I HA 0.298 4.470 4.170 0.004 0.000 0.291 546 I C 1.191 177.488 176.117 0.300 0.000 1.018 546 I CA -0.329 61.109 61.300 0.229 0.000 1.260 546 I CB 0.259 38.441 38.000 0.303 0.000 1.390 546 I HN 0.440 nan 8.210 nan 0.000 0.475 547 R N 5.724 126.367 120.500 0.238 0.000 2.912 547 R HA 0.532 4.875 4.340 0.004 0.000 0.262 547 R C -1.191 175.142 176.300 0.055 0.000 1.057 547 R CA -0.651 55.591 56.100 0.236 0.000 0.981 547 R CB 2.058 32.480 30.300 0.204 0.000 1.201 547 R HN 0.580 nan 8.270 nan 0.000 0.484 548 H N 1.173 120.105 119.070 -0.230 0.000 2.524 548 H HA 0.315 4.873 4.556 0.004 0.000 0.353 548 H C -1.802 173.190 175.328 -0.560 0.000 1.136 548 H CA -2.078 53.649 56.048 -0.534 0.000 1.193 548 H CB 2.542 31.839 29.762 -0.775 0.000 1.558 548 H HN 0.326 nan 8.280 nan 0.000 0.515 549 P HA -0.057 nan 4.420 nan 0.000 0.220 549 P C 0.378 177.355 177.300 -0.537 0.000 1.148 549 P CA 1.250 63.628 63.100 -1.204 0.000 0.803 549 P CB 0.720 31.570 31.700 -1.417 0.000 0.782 550 K N -2.105 118.075 120.400 -0.367 0.000 2.424 550 K HA 0.159 4.482 4.320 0.004 0.000 0.198 550 K C 0.147 176.644 176.600 -0.173 0.000 1.190 550 K CA 0.061 56.184 56.287 -0.272 0.000 0.935 550 K CB 0.250 32.511 32.500 -0.399 0.000 1.087 550 K HN -0.005 nan 8.250 nan 0.000 0.524 551 F N 2.658 122.530 119.950 -0.130 0.000 2.377 551 F HA 0.128 4.657 4.527 0.004 0.000 0.360 551 F C 1.053 176.549 175.800 -0.506 0.000 1.147 551 F CA -1.545 56.108 58.000 -0.579 0.000 1.170 551 F CB 0.464 38.699 39.000 -1.276 0.000 1.339 551 F HN -0.051 nan 8.300 nan 0.000 0.552 552 D N 3.210 123.568 120.400 -0.070 0.000 2.221 552 D HA -0.204 4.438 4.640 0.004 0.000 0.204 552 D C 2.041 178.386 176.300 0.075 0.000 0.982 552 D CA 1.258 55.271 54.000 0.022 0.000 0.857 552 D CB 0.010 40.865 40.800 0.090 0.000 0.934 552 D HN 0.653 nan 8.370 nan 0.000 0.475 553 W N -0.867 120.539 121.300 0.177 0.000 2.595 553 W HA -0.037 4.625 4.660 0.004 0.000 0.257 553 W C 1.494 178.091 176.519 0.130 0.000 1.267 553 W CA -0.386 57.025 57.345 0.110 0.000 1.300 553 W CB -1.344 28.137 29.460 0.036 0.000 1.120 553 W HN -0.090 nan 8.180 nan 0.000 0.618 554 F N 3.828 123.656 119.950 -0.204 0.000 2.126 554 F HA -0.250 4.280 4.527 0.004 0.000 0.299 554 F C 2.728 178.559 175.800 0.052 0.000 1.096 554 F CA 3.115 61.036 58.000 -0.131 0.000 1.255 554 F CB -0.189 38.631 39.000 -0.301 0.000 0.997 554 F HN -0.169 nan 8.300 nan 0.000 0.479 555 K N -0.733 119.817 120.400 0.249 0.000 2.211 555 K HA -0.166 4.157 4.320 0.004 0.000 0.203 555 K C 1.173 177.842 176.600 0.114 0.000 1.050 555 K CA 1.732 58.126 56.287 0.178 0.000 0.945 555 K CB -0.577 32.014 32.500 0.151 0.000 0.732 555 K HN 0.193 nan 8.250 nan 0.000 0.451 556 D N 1.528 122.005 120.400 0.129 0.000 2.348 556 D HA -0.022 4.621 4.640 0.004 0.000 0.216 556 D C 1.837 178.177 176.300 0.066 0.000 0.970 556 D CA 0.531 54.593 54.000 0.104 0.000 0.889 556 D CB -0.035 40.842 40.800 0.128 0.000 0.912 556 D HN 0.240 nan 8.370 nan 0.000 0.524 557 L N -0.091 121.144 121.223 0.020 0.000 2.353 557 L HA -0.045 4.297 4.340 0.004 0.000 0.220 557 L C 1.648 178.523 176.870 0.008 0.000 1.133 557 L CA 0.801 55.613 54.840 -0.046 0.000 0.798 557 L CB -0.483 41.432 42.059 -0.240 0.000 0.922 557 L HN 0.127 nan 8.230 nan 0.000 0.445 558 G N 0.278 109.101 108.800 0.038 0.000 2.160 558 G HA2 -0.283 3.679 3.960 0.004 0.000 0.251 558 G HA3 -0.283 3.679 3.960 0.004 0.000 0.251 558 G C 0.147 175.099 174.900 0.088 0.000 1.008 558 G CA -0.035 45.118 45.100 0.090 0.000 0.724 558 G HN 0.259 nan 8.290 nan 0.000 0.514 559 L N -0.199 121.017 121.223 -0.011 0.000 2.395 559 L HA 0.704 5.046 4.340 0.004 0.000 0.269 559 L C 0.715 177.461 176.870 -0.207 0.000 1.133 559 L CA -0.235 54.531 54.840 -0.125 0.000 0.812 559 L CB 1.219 43.150 42.059 -0.213 0.000 1.125 559 L HN 0.470 nan 8.230 nan 0.000 0.452 560 K N 0.987 121.114 120.400 -0.454 0.000 2.555 560 K HA 0.510 4.832 4.320 0.004 0.000 0.279 560 K C -1.956 174.689 176.600 0.075 0.000 0.986 560 K CA -1.037 55.136 56.287 -0.189 0.000 0.880 560 K CB 2.303 34.625 32.500 -0.298 0.000 1.474 560 K HN 0.555 nan 8.250 nan 0.000 0.433 561 W N 2.597 123.914 121.300 0.028 0.000 3.033 561 W HA 0.334 4.997 4.660 0.005 0.000 0.336 561 W C -0.958 175.673 176.519 0.187 0.000 1.173 561 W CA -0.914 56.506 57.345 0.125 0.000 1.185 561 W CB 1.689 31.148 29.460 -0.001 0.000 1.425 561 W HN 0.726 nan 8.180 nan 0.000 0.536 562 Y N 0.608 120.861 120.300 -0.078 0.000 2.457 562 Y HA 0.452 5.004 4.550 0.004 0.000 0.341 562 Y C 1.014 177.125 175.900 0.353 0.000 1.240 562 Y CA 0.395 58.504 58.100 0.015 0.000 1.437 562 Y CB 0.067 38.395 38.460 -0.219 0.000 1.328 562 Y HN 0.444 nan 8.280 nan 0.000 0.588 563 G N 1.545 110.602 108.800 0.429 0.000 2.777 563 G HA2 0.100 4.063 3.960 0.004 0.000 0.211 563 G HA3 0.100 4.063 3.960 0.004 0.000 0.211 563 G C -0.492 174.750 174.900 0.569 0.000 1.149 563 G CA -0.036 45.370 45.100 0.509 0.000 0.785 563 G HN 0.563 nan 8.290 nan 0.000 0.536 564 L N 2.197 123.718 121.223 0.496 0.000 2.318 564 L HA 0.515 4.857 4.340 0.004 0.000 0.277 564 L C -2.454 174.546 176.870 0.216 0.000 1.008 564 L CA -2.496 52.519 54.840 0.292 0.000 0.846 564 L CB 2.144 44.318 42.059 0.192 0.000 1.220 564 L HN -0.214 nan 8.230 nan 0.000 0.423 565 P HA 0.383 nan 4.420 nan 0.000 0.293 565 P C -1.418 175.786 177.300 -0.160 0.000 1.313 565 P CA -0.332 62.635 63.100 -0.221 0.000 0.787 565 P CB 1.534 32.756 31.700 -0.796 0.000 0.910 566 A N 4.255 126.974 122.820 -0.167 0.000 2.522 566 A HA 0.410 4.733 4.320 0.004 0.000 0.285 566 A C -0.489 176.845 177.584 -0.417 0.000 1.198 566 A CA -0.628 51.241 52.037 -0.280 0.000 0.742 566 A CB 0.785 19.652 19.000 -0.222 0.000 1.176 566 A HN 0.296 nan 8.150 nan 0.000 0.444 567 V N 2.831 122.315 119.914 -0.715 0.000 2.508 567 V HA 0.335 4.458 4.120 0.004 0.000 0.281 567 V C 1.210 176.847 176.094 -0.761 0.000 1.041 567 V CA 1.084 62.910 62.300 -0.789 0.000 1.016 567 V CB 1.311 32.491 31.823 -1.071 0.000 0.984 567 V HN 1.135 nan 8.190 nan 0.000 0.478 568 S N 1.982 117.444 115.700 -0.396 0.000 2.855 568 S HA 0.113 4.585 4.470 0.004 0.000 0.249 568 S C 0.580 175.112 174.600 -0.114 0.000 1.033 568 S CA -0.123 57.926 58.200 -0.252 0.000 1.038 568 S CB -0.160 62.918 63.200 -0.203 0.000 0.960 568 S HN 0.825 nan 8.310 nan 0.000 0.548 569 N N 0.677 119.319 118.700 -0.097 0.000 2.160 569 N HA 0.332 5.075 4.740 0.004 0.000 0.226 569 N C -0.135 175.413 175.510 0.063 0.000 1.256 569 N CA -0.357 52.679 53.050 -0.024 0.000 0.890 569 N CB -0.151 38.303 38.487 -0.055 0.000 1.116 569 N HN 0.371 nan 8.380 nan 0.000 0.517 570 M N 0.525 120.204 119.600 0.133 0.000 2.494 570 M HA 0.401 4.884 4.480 0.004 0.000 0.300 570 M C -0.491 175.960 176.300 0.252 0.000 1.189 570 M CA -0.959 54.475 55.300 0.224 0.000 0.982 570 M CB 2.114 34.893 32.600 0.299 0.000 1.534 570 M HN 0.055 nan 8.290 nan 0.000 0.488 571 L N 2.022 123.377 121.223 0.219 0.000 2.317 571 L HA 0.572 4.914 4.340 0.004 0.000 0.281 571 L C -1.545 175.432 176.870 0.178 0.000 1.024 571 L CA -0.981 53.965 54.840 0.177 0.000 0.810 571 L CB 1.288 43.400 42.059 0.088 0.000 1.240 571 L HN 0.567 nan 8.230 nan 0.000 0.427 572 L N 4.875 126.194 121.223 0.160 0.000 2.280 572 L HA 0.455 4.798 4.340 0.004 0.000 0.287 572 L C -0.514 176.361 176.870 0.009 0.000 1.023 572 L CA 0.145 54.956 54.840 -0.048 0.000 0.819 572 L CB 1.306 43.344 42.059 -0.035 0.000 1.212 572 L HN 0.722 nan 8.230 nan 0.000 0.420 573 E N 5.732 125.856 120.200 -0.127 0.000 2.151 573 E HA 0.577 4.929 4.350 0.004 0.000 0.275 573 E C -1.450 175.060 176.600 -0.149 0.000 0.936 573 E CA -0.512 55.830 56.400 -0.095 0.000 0.777 573 E CB 1.058 30.701 29.700 -0.095 0.000 1.108 573 E HN 0.721 nan 8.360 nan 0.000 0.401 574 I N 3.395 123.871 120.570 -0.157 0.000 2.534 574 I HA 0.287 4.459 4.170 0.004 0.000 0.288 574 I C 0.719 176.565 176.117 -0.452 0.000 1.077 574 I CA -0.789 60.288 61.300 -0.371 0.000 1.051 574 I CB 2.120 39.891 38.000 -0.382 0.000 1.234 574 I HN 0.883 nan 8.210 nan 0.000 0.425 575 G N 4.112 112.589 108.800 -0.538 0.000 2.439 575 G HA2 -0.127 3.836 3.960 0.004 0.000 0.305 575 G HA3 -0.127 3.836 3.960 0.004 0.000 0.305 575 G C 1.050 175.959 174.900 0.015 0.000 0.966 575 G CA 1.076 46.070 45.100 -0.176 0.000 0.890 575 G HN 1.600 nan 8.290 nan 0.000 0.513 576 G N -2.099 106.672 108.800 -0.050 0.000 2.234 576 G HA2 -0.218 3.744 3.960 0.004 0.000 0.235 576 G HA3 -0.218 3.744 3.960 0.004 0.000 0.235 576 G C 0.497 175.346 174.900 -0.086 0.000 0.997 576 G CA 0.257 45.347 45.100 -0.016 0.000 0.623 576 G HN 1.227 nan 8.290 nan 0.000 0.514 577 L N 1.264 122.376 121.223 -0.186 0.000 2.371 577 L HA 0.536 4.878 4.340 0.004 0.000 0.272 577 L C 0.280 176.922 176.870 -0.381 0.000 1.124 577 L CA -0.319 54.305 54.840 -0.361 0.000 0.816 577 L CB 0.800 42.518 42.059 -0.567 0.000 1.129 577 L HN 0.218 nan 8.230 nan 0.000 0.448 578 E N 3.029 122.967 120.200 -0.436 0.000 2.145 578 E HA 0.367 4.720 4.350 0.004 0.000 0.270 578 E C -1.433 174.901 176.600 -0.444 0.000 0.906 578 E CA -0.384 55.833 56.400 -0.304 0.000 0.761 578 E CB 1.459 31.067 29.700 -0.153 0.000 1.116 578 E HN 0.293 nan 8.360 nan 0.000 0.408 579 F N 1.913 121.834 119.950 -0.048 0.000 2.313 579 F HA 0.089 4.619 4.527 0.004 0.000 0.369 579 F C 1.444 177.278 175.800 0.055 0.000 1.109 579 F CA -0.523 57.475 58.000 -0.004 0.000 1.132 579 F CB 1.211 40.192 39.000 -0.032 0.000 1.291 579 F HN 0.437 nan 8.300 nan 0.000 0.496 580 S N 1.358 117.175 115.700 0.196 0.000 2.603 580 S HA 0.407 4.879 4.470 0.004 0.000 0.220 580 S C 0.584 175.305 174.600 0.202 0.000 0.967 580 S CA 0.077 58.377 58.200 0.167 0.000 0.920 580 S CB 0.060 63.331 63.200 0.119 0.000 0.773 580 S HN 0.504 nan 8.310 nan 0.000 0.529 581 A N 0.757 123.747 122.820 0.283 0.000 2.411 581 A HA 0.602 4.925 4.320 0.004 0.000 0.285 581 A C -0.059 177.756 177.584 0.385 0.000 1.129 581 A CA -0.624 51.595 52.037 0.303 0.000 0.736 581 A CB 0.370 19.551 19.000 0.302 0.000 1.186 581 A HN 1.011 nan 8.150 nan 0.000 0.445 582 C N -0.118 119.370 119.300 0.315 0.000 3.573 582 C HA 0.387 4.850 4.460 0.004 0.000 0.319 582 C C -2.715 172.444 174.990 0.281 0.000 2.699 582 C CA -1.549 57.643 59.018 0.290 0.000 1.507 582 C CB -0.782 27.148 27.740 0.317 0.000 2.945 582 C HN 0.551 nan 8.230 nan 0.000 0.438 583 P HA 0.122 nan 4.420 nan 0.000 0.263 583 P C -0.521 176.761 177.300 -0.030 0.000 1.162 583 P CA 1.428 64.459 63.100 -0.115 0.000 0.758 583 P CB 0.088 31.681 31.700 -0.179 0.000 0.773 584 F N -0.662 119.204 119.950 -0.141 0.000 2.626 584 F HA 0.772 5.301 4.527 0.004 0.000 0.311 584 F C -0.545 175.168 175.800 -0.145 0.000 1.088 584 F CA -1.171 56.758 58.000 -0.119 0.000 0.949 584 F CB 1.592 40.392 39.000 -0.335 0.000 1.322 584 F HN 0.380 nan 8.300 nan 0.000 0.461 585 S N 0.103 115.854 115.700 0.084 0.000 2.556 585 S HA 0.958 5.430 4.470 0.004 0.000 0.271 585 S C -0.798 173.786 174.600 -0.027 0.000 1.135 585 S CA -0.164 58.038 58.200 0.004 0.000 0.858 585 S CB 1.554 64.842 63.200 0.147 0.000 1.114 585 S HN 1.504 nan 8.310 nan 0.000 0.468 586 G N -0.029 108.733 108.800 -0.064 0.000 3.310 586 G HA2 0.760 4.722 3.960 0.004 0.000 0.174 586 G HA3 0.760 4.722 3.960 0.004 0.000 0.174 586 G C -1.486 173.484 174.900 0.116 0.000 1.097 586 G CA -0.386 44.638 45.100 -0.128 0.000 0.795 586 G HN 1.097 nan 8.290 nan 0.000 0.670 587 W N -1.825 119.524 121.300 0.081 0.000 3.032 587 W HA 0.810 5.472 4.660 0.004 0.000 0.341 587 W C -1.591 174.978 176.519 0.084 0.000 1.202 587 W CA -2.043 55.356 57.345 0.090 0.000 1.132 587 W CB 0.682 30.233 29.460 0.152 0.000 1.465 587 W HN 0.430 nan 8.180 nan 0.000 0.576 588 Y N 2.210 122.756 120.300 0.410 0.000 2.310 588 Y HA 0.338 4.891 4.550 0.004 0.000 0.326 588 Y C 0.861 176.855 175.900 0.157 0.000 1.151 588 Y CA -1.087 57.118 58.100 0.176 0.000 1.195 588 Y CB 1.624 40.107 38.460 0.038 0.000 1.210 588 Y HN 0.323 nan 8.280 nan 0.000 0.483 589 M N 2.875 122.649 119.600 0.290 0.000 2.211 589 M HA 0.217 4.700 4.480 0.004 0.000 0.356 589 M C 1.226 177.543 176.300 0.029 0.000 1.216 589 M CA 0.302 55.697 55.300 0.158 0.000 1.134 589 M CB 0.959 33.631 32.600 0.119 0.000 1.564 589 M HN 0.953 nan 8.290 nan 0.000 0.463 590 G N 1.459 110.238 108.800 -0.035 0.000 2.469 590 G HA2 -0.274 3.689 3.960 0.004 0.000 0.220 590 G HA3 -0.274 3.689 3.960 0.004 0.000 0.220 590 G C 1.181 175.975 174.900 -0.178 0.000 1.136 590 G CA 1.569 46.574 45.100 -0.158 0.000 0.759 590 G HN 0.875 nan 8.290 nan 0.000 0.562 591 T N -0.589 113.904 114.554 -0.102 0.000 2.915 591 T HA -0.021 4.332 4.350 0.004 0.000 0.269 591 T C 1.935 176.518 174.700 -0.196 0.000 1.071 591 T CA 1.509 63.511 62.100 -0.164 0.000 1.132 591 T CB -0.277 68.462 68.868 -0.215 0.000 0.878 591 T HN 0.539 nan 8.240 nan 0.000 0.479 592 E N 1.184 121.284 120.200 -0.167 0.000 2.097 592 E HA -0.090 4.262 4.350 0.004 0.000 0.196 592 E C 2.047 178.413 176.600 -0.389 0.000 1.000 592 E CA 1.514 57.816 56.400 -0.163 0.000 0.804 592 E CB -0.436 29.290 29.700 0.042 0.000 0.740 592 E HN 0.592 nan 8.360 nan 0.000 0.454 593 I N 0.510 120.687 120.570 -0.655 0.000 2.296 593 I HA -0.058 4.115 4.170 0.004 0.000 0.242 593 I C 2.638 178.321 176.117 -0.723 0.000 1.087 593 I CA 0.951 61.614 61.300 -1.062 0.000 1.393 593 I CB -0.588 36.647 38.000 -1.274 0.000 1.093 593 I HN 0.102 nan 8.210 nan 0.000 0.421 594 G N 0.797 109.373 108.800 -0.373 0.000 2.446 594 G HA2 -0.164 3.798 3.960 0.004 0.000 0.217 594 G HA3 -0.164 3.798 3.960 0.004 0.000 0.217 594 G C 1.620 176.491 174.900 -0.047 0.000 1.168 594 G CA 1.352 46.398 45.100 -0.091 0.000 0.771 594 G HN 0.236 nan 8.290 nan 0.000 0.551 595 V N 0.336 120.177 119.914 -0.122 0.000 2.374 595 V HA 0.049 4.172 4.120 0.004 0.000 0.241 595 V C 2.849 178.891 176.094 -0.086 0.000 1.034 595 V CA 1.190 63.435 62.300 -0.091 0.000 1.037 595 V CB -0.341 31.403 31.823 -0.131 0.000 0.682 595 V HN 0.142 nan 8.190 nan 0.000 0.463 596 R N 0.886 121.304 120.500 -0.137 0.000 2.052 596 R HA 0.046 4.389 4.340 0.004 0.000 0.226 596 R C 2.071 178.312 176.300 -0.099 0.000 1.145 596 R CA 1.160 57.197 56.100 -0.106 0.000 0.952 596 R CB -1.269 28.967 30.300 -0.106 0.000 0.847 596 R HN 0.461 nan 8.270 nan 0.000 0.431 597 N N 0.575 119.122 118.700 -0.256 0.000 2.142 597 N HA -0.126 4.617 4.740 0.004 0.000 0.186 597 N C 1.988 177.410 175.510 -0.146 0.000 1.023 597 N CA 1.327 54.189 53.050 -0.314 0.000 0.852 597 N CB -0.356 37.596 38.487 -0.891 0.000 0.998 597 N HN 0.378 nan 8.380 nan 0.000 0.424 598 Y N -0.423 119.810 120.300 -0.113 0.000 2.347 598 Y HA 0.044 4.597 4.550 0.004 0.000 0.294 598 Y C 2.165 178.121 175.900 0.094 0.000 1.117 598 Y CA 0.284 58.403 58.100 0.033 0.000 1.184 598 Y CB 0.226 38.671 38.460 -0.024 0.000 1.047 598 Y HN 0.053 nan 8.280 nan 0.000 0.546 599 C N -0.960 118.449 119.300 0.183 0.000 2.865 599 C HA 0.138 4.600 4.460 0.004 0.000 0.280 599 C C 0.255 175.291 174.990 0.076 0.000 1.255 599 C CA -0.757 58.335 59.018 0.124 0.000 1.705 599 C CB -0.633 27.154 27.740 0.079 0.000 2.080 599 C HN 0.248 nan 8.230 nan 0.000 0.591 600 D N 1.735 122.169 120.400 0.057 0.000 2.488 600 D HA -0.015 4.627 4.640 0.004 0.000 0.238 600 D C 0.792 177.129 176.300 0.062 0.000 1.138 600 D CA 0.573 54.597 54.000 0.039 0.000 0.873 600 D CB 0.293 41.111 40.800 0.029 0.000 1.183 600 D HN 0.353 nan 8.370 nan 0.000 0.458 601 N N 0.043 118.770 118.700 0.044 0.000 2.192 601 N HA -0.150 4.592 4.740 0.004 0.000 0.188 601 N C 0.853 176.390 175.510 0.045 0.000 1.013 601 N CA 0.958 54.036 53.050 0.048 0.000 0.863 601 N CB 0.137 38.645 38.487 0.035 0.000 0.990 601 N HN 0.145 nan 8.380 nan 0.000 0.430 602 S N -0.167 115.557 115.700 0.040 0.000 2.634 602 S HA 0.224 4.697 4.470 0.004 0.000 0.221 602 S C 0.554 175.177 174.600 0.040 0.000 0.952 602 S CA -0.016 58.204 58.200 0.035 0.000 0.930 602 S CB 0.251 63.471 63.200 0.033 0.000 0.780 602 S HN 0.198 nan 8.310 nan 0.000 0.498 603 R N -0.418 120.118 120.500 0.060 0.000 3.117 603 R HA 0.353 4.696 4.340 0.004 0.000 0.137 603 R C 0.422 176.766 176.300 0.073 0.000 0.996 603 R CA -0.627 55.523 56.100 0.084 0.000 0.604 603 R CB -0.766 29.635 30.300 0.168 0.000 1.038 603 R HN 0.138 nan 8.270 nan 0.000 0.389 604 Y N 1.711 122.124 120.300 0.189 0.000 2.497 604 Y HA -0.023 4.530 4.550 0.004 0.000 0.292 604 Y C 0.663 176.659 175.900 0.160 0.000 1.137 604 Y CA 1.144 59.374 58.100 0.217 0.000 1.285 604 Y CB -0.281 38.416 38.460 0.396 0.000 0.991 604 Y HN 0.534 nan 8.280 nan 0.000 0.556 605 N N 1.012 119.868 118.700 0.260 0.000 2.650 605 N HA -0.221 4.522 4.740 0.004 0.000 0.272 605 N C 0.396 176.007 175.510 0.169 0.000 1.058 605 N CA 0.425 53.579 53.050 0.174 0.000 0.765 605 N CB -0.912 37.643 38.487 0.113 0.000 0.902 605 N HN 0.625 nan 8.380 nan 0.000 0.551 606 I N -2.155 118.523 120.570 0.181 0.000 4.057 606 I HA 0.082 4.254 4.170 0.004 0.000 0.334 606 I C 1.863 178.057 176.117 0.129 0.000 1.308 606 I CA -0.415 60.961 61.300 0.126 0.000 1.125 606 I CB -0.007 38.029 38.000 0.061 0.000 1.034 606 I HN 0.175 nan 8.210 nan 0.000 0.401 607 L N 1.369 122.689 121.223 0.162 0.000 2.021 607 L HA -0.240 4.102 4.340 0.004 0.000 0.215 607 L C 2.733 179.776 176.870 0.287 0.000 1.074 607 L CA 1.985 56.952 54.840 0.212 0.000 0.760 607 L CB -0.612 41.550 42.059 0.172 0.000 0.889 607 L HN 0.369 nan 8.230 nan 0.000 0.433 608 E N -0.473 119.877 120.200 0.251 0.000 2.031 608 E HA -0.274 4.079 4.350 0.004 0.000 0.193 608 E C 2.145 178.771 176.600 0.042 0.000 0.994 608 E CA 1.315 57.816 56.400 0.168 0.000 0.800 608 E CB -0.074 29.689 29.700 0.104 0.000 0.752 608 E HN 0.452 nan 8.360 nan 0.000 0.447 609 E N 0.285 120.503 120.200 0.031 0.000 2.085 609 E HA -0.186 4.167 4.350 0.004 0.000 0.194 609 E C 2.111 178.679 176.600 -0.053 0.000 0.994 609 E CA 1.130 57.512 56.400 -0.030 0.000 0.801 609 E CB 0.207 29.896 29.700 -0.019 0.000 0.743 609 E HN 0.054 nan 8.360 nan 0.000 0.453 610 V N 0.796 120.729 119.914 0.032 0.000 2.379 610 V HA -0.212 3.911 4.120 0.004 0.000 0.245 610 V C 2.360 178.497 176.094 0.072 0.000 1.044 610 V CA 1.637 63.999 62.300 0.104 0.000 1.036 610 V CB -0.632 31.326 31.823 0.225 0.000 0.664 610 V HN 0.359 nan 8.190 nan 0.000 0.453 611 A N -0.364 122.523 122.820 0.112 0.000 1.933 611 A HA -0.206 4.116 4.320 0.004 0.000 0.218 611 A C 2.311 179.813 177.584 -0.136 0.000 1.175 611 A CA 1.695 53.777 52.037 0.074 0.000 0.628 611 A CB -0.404 18.726 19.000 0.217 0.000 0.814 611 A HN 0.491 nan 8.150 nan 0.000 0.444 612 K N -0.185 120.099 120.400 -0.193 0.000 2.032 612 K HA -0.140 4.183 4.320 0.004 0.000 0.209 612 K C 1.800 178.194 176.600 -0.344 0.000 1.048 612 K CA 1.436 57.569 56.287 -0.257 0.000 0.927 612 K CB -0.175 32.191 32.500 -0.222 0.000 0.712 612 K HN 0.306 nan 8.250 nan 0.000 0.441 613 K N 0.303 120.412 120.400 -0.486 0.000 2.288 613 K HA -0.009 4.314 4.320 0.004 0.000 0.201 613 K C 1.848 177.868 176.600 -0.966 0.000 1.048 613 K CA 0.900 56.641 56.287 -0.911 0.000 0.956 613 K CB -0.001 31.614 32.500 -1.476 0.000 0.746 613 K HN 0.242 nan 8.250 nan 0.000 0.461 614 M N 0.122 119.409 119.600 -0.523 0.000 2.556 614 M HA -0.033 4.450 4.480 0.004 0.000 0.245 614 M C -0.379 175.793 176.300 -0.214 0.000 1.128 614 M CA 0.212 55.337 55.300 -0.291 0.000 1.069 614 M CB -0.230 32.324 32.600 -0.078 0.000 1.469 614 M HN 0.038 nan 8.290 nan 0.000 0.494 615 D N 1.693 121.948 120.400 -0.240 0.000 2.697 615 D HA -0.160 4.482 4.640 0.004 0.000 0.235 615 D C -0.782 175.449 176.300 -0.115 0.000 1.167 615 D CA 0.282 54.175 54.000 -0.178 0.000 0.656 615 D CB -0.586 40.120 40.800 -0.156 0.000 1.025 615 D HN 0.296 nan 8.370 nan 0.000 0.419 616 L N 0.020 121.184 121.223 -0.100 0.000 2.468 616 L HA 0.278 4.620 4.340 0.004 0.000 0.254 616 L C 1.094 177.907 176.870 -0.095 0.000 1.171 616 L CA -0.583 54.238 54.840 -0.031 0.000 0.809 616 L CB 0.396 42.507 42.059 0.086 0.000 1.155 616 L HN 0.116 nan 8.230 nan 0.000 0.473 617 D N 1.506 121.887 120.400 -0.033 0.000 2.359 617 D HA 0.111 4.754 4.640 0.004 0.000 0.250 617 D C 0.413 176.608 176.300 -0.176 0.000 1.264 617 D CA 0.342 54.302 54.000 -0.068 0.000 0.911 617 D CB 0.847 41.653 40.800 0.010 0.000 1.056 617 D HN 0.368 nan 8.370 nan 0.000 0.499 618 M N 2.710 122.052 119.600 -0.429 0.000 2.428 618 M HA 0.112 4.594 4.480 0.004 0.000 0.239 618 M C 1.620 177.648 176.300 -0.454 0.000 1.121 618 M CA -0.036 54.690 55.300 -0.957 0.000 1.019 618 M CB 0.586 32.535 32.600 -1.084 0.000 1.485 618 M HN 0.170 nan 8.290 nan 0.000 0.484 619 R N 1.528 121.915 120.500 -0.189 0.000 2.200 619 R HA 0.011 4.354 4.340 0.004 0.000 0.208 619 R C 0.117 176.438 176.300 0.035 0.000 1.033 619 R CA 0.719 56.779 56.100 -0.067 0.000 1.000 619 R CB -0.142 30.124 30.300 -0.057 0.000 0.906 619 R HN 0.326 nan 8.270 nan 0.000 0.462 620 K N 0.261 120.721 120.400 0.100 0.000 2.545 620 K HA 0.199 4.521 4.320 0.004 0.000 0.252 620 K C 0.438 177.196 176.600 0.264 0.000 0.948 620 K CA -0.428 55.949 56.287 0.151 0.000 0.827 620 K CB 1.884 34.439 32.500 0.091 0.000 1.128 620 K HN -0.170 nan 8.250 nan 0.000 0.429 621 T N -0.651 114.051 114.554 0.247 0.000 2.918 621 T HA -0.227 4.125 4.350 0.004 0.000 0.271 621 T C 1.615 176.358 174.700 0.071 0.000 1.104 621 T CA 1.926 64.126 62.100 0.167 0.000 1.114 621 T CB -0.458 68.454 68.868 0.072 0.000 0.855 621 T HN 0.665 nan 8.240 nan 0.000 0.518 622 S N 1.144 116.897 115.700 0.088 0.000 2.555 622 S HA -0.023 4.450 4.470 0.004 0.000 0.230 622 S C 2.098 176.743 174.600 0.075 0.000 0.978 622 S CA 0.751 58.985 58.200 0.058 0.000 0.934 622 S CB -0.737 62.493 63.200 0.050 0.000 0.766 622 S HN 0.780 nan 8.310 nan 0.000 0.533 623 S N 1.686 117.467 115.700 0.135 0.000 2.522 623 S HA 0.230 4.703 4.470 0.004 0.000 0.227 623 S C 0.981 175.655 174.600 0.123 0.000 0.986 623 S CA 0.249 58.537 58.200 0.145 0.000 0.929 623 S CB -0.970 62.355 63.200 0.207 0.000 0.769 623 S HN 0.622 nan 8.310 nan 0.000 0.529 624 L N 0.854 122.111 121.223 0.056 0.000 3.717 624 L HA -0.170 4.173 4.340 0.004 0.000 0.411 624 L C 1.607 178.469 176.870 -0.014 0.000 1.233 624 L CA 0.719 55.535 54.840 -0.041 0.000 0.917 624 L CB -2.381 39.673 42.059 -0.009 0.000 1.902 624 L HN 0.762 nan 8.230 nan 0.000 0.894 625 W N -0.061 121.253 121.300 0.023 0.000 2.374 625 W HA -0.137 4.525 4.660 0.004 0.000 0.288 625 W C 1.705 178.246 176.519 0.035 0.000 1.218 625 W CA 1.218 58.579 57.345 0.026 0.000 1.245 625 W CB -0.649 28.819 29.460 0.013 0.000 1.126 625 W HN 0.275 nan 8.180 nan 0.000 0.545 626 K N 1.124 121.038 120.400 -0.811 0.000 2.026 626 K HA -0.171 4.152 4.320 0.004 0.000 0.208 626 K C 1.511 177.981 176.600 -0.218 0.000 1.048 626 K CA 2.404 58.300 56.287 -0.652 0.000 0.929 626 K CB -0.402 31.577 32.500 -0.867 0.000 0.713 626 K HN 0.033 nan 8.250 nan 0.000 0.439 627 D N 0.596 120.888 120.400 -0.179 0.000 2.178 627 D HA -0.146 4.497 4.640 0.004 0.000 0.201 627 D C 1.955 178.262 176.300 0.012 0.000 0.980 627 D CA 1.030 54.988 54.000 -0.070 0.000 0.842 627 D CB 0.027 40.791 40.800 -0.059 0.000 0.948 627 D HN 0.220 nan 8.370 nan 0.000 0.472 628 Q N -0.024 119.809 119.800 0.054 0.000 2.049 628 Q HA -0.016 4.326 4.340 0.004 0.000 0.198 628 Q C 2.305 178.405 176.000 0.166 0.000 0.971 628 Q CA 1.150 57.025 55.803 0.120 0.000 0.833 628 Q CB -0.117 28.712 28.738 0.150 0.000 0.896 628 Q HN 0.304 nan 8.270 nan 0.000 0.434 629 A N 0.929 123.862 122.820 0.188 0.000 1.902 629 A HA -0.193 4.129 4.320 0.004 0.000 0.217 629 A C 2.043 179.747 177.584 0.200 0.000 1.181 629 A CA 1.207 53.384 52.037 0.234 0.000 0.623 629 A CB -0.674 18.491 19.000 0.274 0.000 0.818 629 A HN 0.369 nan 8.150 nan 0.000 0.443 630 L N -0.189 121.106 121.223 0.120 0.000 2.083 630 L HA -0.113 4.229 4.340 0.004 0.000 0.209 630 L C 2.313 179.244 176.870 0.102 0.000 1.083 630 L CA 1.810 56.706 54.840 0.092 0.000 0.752 630 L CB -0.303 41.768 42.059 0.020 0.000 0.899 630 L HN 0.147 nan 8.230 nan 0.000 0.433 631 V N -0.438 119.539 119.914 0.105 0.000 2.453 631 V HA -0.166 3.957 4.120 0.004 0.000 0.247 631 V C 2.577 178.752 176.094 0.135 0.000 1.048 631 V CA 1.475 63.839 62.300 0.107 0.000 1.049 631 V CB -0.624 31.260 31.823 0.102 0.000 0.672 631 V HN 0.437 nan 8.190 nan 0.000 0.457 632 E N 0.074 120.391 120.200 0.196 0.000 2.106 632 E HA -0.133 4.219 4.350 0.004 0.000 0.192 632 E C 2.135 178.845 176.600 0.184 0.000 0.984 632 E CA 1.231 57.784 56.400 0.254 0.000 0.806 632 E CB -0.239 29.679 29.700 0.364 0.000 0.750 632 E HN 0.563 nan 8.360 nan 0.000 0.458 633 I N 1.565 122.272 120.570 0.229 0.000 2.252 633 I HA -0.228 3.945 4.170 0.004 0.000 0.245 633 I C 2.044 178.240 176.117 0.132 0.000 1.102 633 I CA 0.739 62.200 61.300 0.268 0.000 1.385 633 I CB -0.225 37.974 38.000 0.332 0.000 1.064 633 I HN 0.052 nan 8.210 nan 0.000 0.414 634 N N 0.775 119.532 118.700 0.096 0.000 2.309 634 N HA -0.100 4.643 4.740 0.004 0.000 0.182 634 N C 1.960 177.476 175.510 0.011 0.000 1.018 634 N CA 1.259 54.337 53.050 0.046 0.000 0.876 634 N CB 0.021 38.538 38.487 0.049 0.000 0.972 634 N HN 0.374 nan 8.380 nan 0.000 0.434 635 I N 1.168 121.728 120.570 -0.017 0.000 2.252 635 I HA -0.193 3.980 4.170 0.004 0.000 0.245 635 I C 2.394 178.399 176.117 -0.185 0.000 1.102 635 I CA 0.612 61.843 61.300 -0.115 0.000 1.385 635 I CB -0.138 37.748 38.000 -0.189 0.000 1.064 635 I HN 0.042 nan 8.210 nan 0.000 0.414 636 A N 0.161 122.840 122.820 -0.235 0.000 1.902 636 A HA -0.147 4.175 4.320 0.004 0.000 0.217 636 A C 2.412 179.985 177.584 -0.019 0.000 1.181 636 A CA 1.565 53.427 52.037 -0.290 0.000 0.623 636 A CB -0.911 17.637 19.000 -0.754 0.000 0.818 636 A HN 0.228 nan 8.150 nan 0.000 0.443 637 V N 0.060 119.992 119.914 0.029 0.000 2.295 637 V HA -0.262 3.860 4.120 0.004 0.000 0.246 637 V C 2.580 178.710 176.094 0.061 0.000 1.049 637 V CA 2.085 64.430 62.300 0.076 0.000 1.024 637 V CB -0.697 31.110 31.823 -0.027 0.000 0.648 637 V HN 0.578 nan 8.190 nan 0.000 0.447 638 L N -1.437 119.791 121.223 0.009 0.000 2.093 638 L HA -0.190 4.153 4.340 0.004 0.000 0.208 638 L C 2.466 179.395 176.870 0.099 0.000 1.085 638 L CA 1.778 56.632 54.840 0.024 0.000 0.755 638 L CB -0.672 41.392 42.059 0.008 0.000 0.904 638 L HN 0.430 nan 8.230 nan 0.000 0.435 639 Y N 0.305 120.571 120.300 -0.055 0.000 2.242 639 Y HA -0.216 4.337 4.550 0.004 0.000 0.291 639 Y C 2.666 178.562 175.900 -0.006 0.000 1.137 639 Y CA 1.550 59.604 58.100 -0.077 0.000 1.181 639 Y CB -0.147 38.195 38.460 -0.197 0.000 0.989 639 Y HN 0.052 nan 8.280 nan 0.000 0.527 640 S N -0.004 115.689 115.700 -0.011 0.000 2.371 640 S HA -0.108 4.365 4.470 0.004 0.000 0.224 640 S C 1.736 176.313 174.600 -0.039 0.000 1.029 640 S CA 1.196 59.352 58.200 -0.073 0.000 0.978 640 S CB -0.632 62.639 63.200 0.118 0.000 0.833 640 S HN 0.405 nan 8.310 nan 0.000 0.466 641 F N 1.999 121.897 119.950 -0.087 0.000 2.051 641 F HA -0.129 4.401 4.527 0.004 0.000 0.296 641 F C 2.722 178.467 175.800 -0.091 0.000 1.122 641 F CA 1.331 59.302 58.000 -0.049 0.000 1.201 641 F CB -0.910 38.093 39.000 0.005 0.000 0.978 641 F HN 0.155 nan 8.300 nan 0.000 0.472 642 Q N -0.421 119.428 119.800 0.083 0.000 2.112 642 Q HA -0.201 4.141 4.340 0.004 0.000 0.206 642 Q C 2.349 178.280 176.000 -0.115 0.000 0.987 642 Q CA 2.225 58.014 55.803 -0.023 0.000 0.858 642 Q CB -0.350 28.374 28.738 -0.023 0.000 0.905 642 Q HN 0.266 nan 8.270 nan 0.000 0.420 643 S N 0.579 116.136 115.700 -0.238 0.000 2.383 643 S HA -0.110 4.363 4.470 0.004 0.000 0.227 643 S C 0.899 175.385 174.600 -0.189 0.000 1.026 643 S CA 1.190 59.218 58.200 -0.287 0.000 0.981 643 S CB -0.059 62.823 63.200 -0.530 0.000 0.818 643 S HN 0.348 nan 8.310 nan 0.000 0.472 644 D N 0.617 120.911 120.400 -0.176 0.000 2.340 644 D HA 0.148 4.791 4.640 0.004 0.000 0.220 644 D C 0.217 176.445 176.300 -0.119 0.000 1.039 644 D CA 0.177 54.088 54.000 -0.148 0.000 0.866 644 D CB -0.063 40.627 40.800 -0.184 0.000 0.913 644 D HN 0.216 nan 8.370 nan 0.000 0.523 645 K N -1.216 119.125 120.400 -0.098 0.000 3.088 645 K HA -0.145 4.178 4.320 0.004 0.000 0.273 645 K C -0.531 176.029 176.600 -0.068 0.000 1.111 645 K CA 0.273 56.515 56.287 -0.075 0.000 0.803 645 K CB -1.971 30.487 32.500 -0.071 0.000 1.226 645 K HN 0.037 nan 8.250 nan 0.000 0.485 646 V N 1.382 121.256 119.914 -0.068 0.000 2.465 646 V HA 0.137 4.260 4.120 0.004 0.000 0.279 646 V C 0.963 177.116 176.094 0.098 0.000 1.045 646 V CA -0.570 61.714 62.300 -0.027 0.000 0.938 646 V CB 1.627 33.348 31.823 -0.171 0.000 0.986 646 V HN 0.237 nan 8.190 nan 0.000 0.467 647 T N 6.558 121.132 114.554 0.032 0.000 2.934 647 T HA 0.404 4.756 4.350 0.004 0.000 0.306 647 T C -0.226 174.554 174.700 0.133 0.000 1.042 647 T CA 0.756 62.807 62.100 -0.082 0.000 1.145 647 T CB 0.116 68.729 68.868 -0.425 0.000 0.982 647 T HN 0.583 nan 8.240 nan 0.000 0.544 648 I N 2.312 122.920 120.570 0.064 0.000 2.842 648 I HA 0.581 4.753 4.170 0.004 0.000 0.297 648 I C -1.504 174.673 176.117 0.100 0.000 1.380 648 I CA -0.913 60.472 61.300 0.141 0.000 1.018 648 I CB 1.888 39.917 38.000 0.048 0.000 1.311 648 I HN 0.423 nan 8.210 nan 0.000 0.439 649 V N 6.275 126.305 119.914 0.194 0.000 2.604 649 V HA 0.466 4.589 4.120 0.004 0.000 0.305 649 V C -0.858 175.299 176.094 0.105 0.000 1.043 649 V CA -0.437 61.964 62.300 0.168 0.000 0.888 649 V CB 1.971 33.964 31.823 0.284 0.000 0.995 649 V HN 0.818 nan 8.190 nan 0.000 0.429 650 D N 5.235 125.671 120.400 0.061 0.000 2.358 650 D HA 0.055 4.698 4.640 0.004 0.000 0.244 650 D C 1.034 177.334 176.300 0.000 0.000 1.163 650 D CA -0.099 53.911 54.000 0.017 0.000 0.945 650 D CB 0.633 41.412 40.800 -0.035 0.000 1.152 650 D HN 0.808 nan 8.370 nan 0.000 0.451 651 H N -0.131 118.895 119.070 -0.075 0.000 2.457 651 H HA -0.115 4.444 4.556 0.004 0.000 0.294 651 H C 1.217 176.454 175.328 -0.151 0.000 1.064 651 H CA 0.990 56.954 56.048 -0.140 0.000 1.330 651 H CB -0.464 29.166 29.762 -0.220 0.000 1.395 651 H HN 0.496 nan 8.280 nan 0.000 0.541 652 H N 0.898 119.793 119.070 -0.291 0.000 2.299 652 H HA -0.081 4.477 4.556 0.004 0.000 0.302 652 H C 2.497 177.812 175.328 -0.021 0.000 1.078 652 H CA 1.535 57.504 56.048 -0.132 0.000 1.323 652 H CB -0.217 29.435 29.762 -0.184 0.000 1.381 652 H HN 0.400 nan 8.280 nan 0.000 0.498 653 S N 0.573 116.337 115.700 0.108 0.000 2.382 653 S HA -0.107 4.365 4.470 0.004 0.000 0.228 653 S C 2.383 177.054 174.600 0.117 0.000 1.027 653 S CA 1.080 59.339 58.200 0.098 0.000 0.991 653 S CB -0.255 62.991 63.200 0.077 0.000 0.823 653 S HN 0.458 nan 8.310 nan 0.000 0.469 654 A N 1.110 124.001 122.820 0.118 0.000 1.873 654 A HA -0.062 4.260 4.320 0.004 0.000 0.215 654 A C 2.524 180.209 177.584 0.168 0.000 1.186 654 A CA 2.387 54.511 52.037 0.145 0.000 0.616 654 A CB -1.755 17.322 19.000 0.130 0.000 0.823 654 A HN 0.784 nan 8.150 nan 0.000 0.442 655 T N -1.838 112.801 114.554 0.141 0.000 2.746 655 T HA -0.189 4.164 4.350 0.004 0.000 0.267 655 T C 1.750 176.584 174.700 0.223 0.000 1.039 655 T CA 1.602 63.809 62.100 0.178 0.000 1.142 655 T CB -0.407 68.534 68.868 0.122 0.000 0.866 655 T HN 0.615 nan 8.240 nan 0.000 0.444 656 E N 0.966 121.268 120.200 0.170 0.000 2.085 656 E HA -0.144 4.208 4.350 0.004 0.000 0.194 656 E C 2.420 179.103 176.600 0.138 0.000 0.994 656 E CA 1.315 57.801 56.400 0.143 0.000 0.801 656 E CB -0.286 29.481 29.700 0.111 0.000 0.743 656 E HN 0.520 nan 8.360 nan 0.000 0.453 657 S N -0.028 115.763 115.700 0.153 0.000 2.359 657 S HA -0.169 4.304 4.470 0.004 0.000 0.224 657 S C 1.514 176.214 174.600 0.166 0.000 1.035 657 S CA 1.194 59.479 58.200 0.142 0.000 1.018 657 S CB -0.479 62.811 63.200 0.150 0.000 0.876 657 S HN 0.411 nan 8.310 nan 0.000 0.448 658 F N 2.159 122.166 119.950 0.096 0.000 2.161 658 F HA -0.129 4.400 4.527 0.004 0.000 0.300 658 F C 1.859 177.738 175.800 0.132 0.000 1.089 658 F CA 1.026 59.099 58.000 0.123 0.000 1.282 658 F CB -0.253 38.804 39.000 0.095 0.000 1.010 658 F HN 0.124 nan 8.300 nan 0.000 0.485 659 I N 0.526 121.107 120.570 0.019 0.000 2.226 659 I HA -0.281 3.892 4.170 0.004 0.000 0.245 659 I C 2.275 178.322 176.117 -0.117 0.000 1.100 659 I CA 1.490 62.749 61.300 -0.068 0.000 1.374 659 I CB -1.149 36.893 38.000 0.070 0.000 1.057 659 I HN 0.184 nan 8.210 nan 0.000 0.413 660 K N -0.505 119.874 120.400 -0.035 0.000 2.032 660 K HA -0.263 4.059 4.320 0.004 0.000 0.209 660 K C 2.183 178.766 176.600 -0.029 0.000 1.048 660 K CA 1.672 57.949 56.287 -0.017 0.000 0.927 660 K CB -0.365 32.152 32.500 0.028 0.000 0.712 660 K HN 0.307 nan 8.250 nan 0.000 0.441 661 H N 0.863 119.838 119.070 -0.158 0.000 2.267 661 H HA -0.111 4.447 4.556 0.004 0.000 0.297 661 H C 2.052 177.253 175.328 -0.212 0.000 1.080 661 H CA 2.264 58.212 56.048 -0.167 0.000 1.278 661 H CB -0.305 29.349 29.762 -0.180 0.000 1.365 661 H HN 0.070 nan 8.280 nan 0.000 0.489 662 M N 0.228 119.471 119.600 -0.595 0.000 2.103 662 M HA -0.263 4.219 4.480 0.004 0.000 0.255 662 M C 2.060 178.265 176.300 -0.158 0.000 1.074 662 M CA 2.408 57.414 55.300 -0.490 0.000 1.090 662 M CB -0.123 32.153 32.600 -0.541 0.000 1.325 662 M HN 0.514 nan 8.290 nan 0.000 0.403 663 E N -0.293 119.816 120.200 -0.151 0.000 2.031 663 E HA -0.246 4.107 4.350 0.004 0.000 0.193 663 E C 1.735 178.320 176.600 -0.024 0.000 0.994 663 E CA 1.573 57.926 56.400 -0.078 0.000 0.800 663 E CB -0.431 29.221 29.700 -0.081 0.000 0.752 663 E HN 0.567 nan 8.360 nan 0.000 0.447 664 N N 0.950 119.616 118.700 -0.057 0.000 2.061 664 N HA -0.200 4.543 4.740 0.004 0.000 0.193 664 N C 1.686 177.166 175.510 -0.051 0.000 1.030 664 N CA 1.269 54.299 53.050 -0.032 0.000 0.856 664 N CB 0.004 38.489 38.487 -0.003 0.000 1.023 664 N HN 0.082 nan 8.380 nan 0.000 0.424 665 E N -0.765 119.338 120.200 -0.162 0.000 2.153 665 E HA -0.174 4.179 4.350 0.004 0.000 0.194 665 E C 1.730 178.255 176.600 -0.125 0.000 0.988 665 E CA 0.813 57.089 56.400 -0.207 0.000 0.811 665 E CB -0.354 29.083 29.700 -0.438 0.000 0.746 665 E HN 0.586 nan 8.360 nan 0.000 0.466 666 Y N 0.744 120.965 120.300 -0.132 0.000 2.263 666 Y HA -0.108 4.445 4.550 0.005 0.000 0.292 666 Y C 2.551 178.416 175.900 -0.059 0.000 1.130 666 Y CA 1.276 59.332 58.100 -0.072 0.000 1.179 666 Y CB 0.034 38.458 38.460 -0.061 0.000 0.998 666 Y HN -0.050 nan 8.280 nan 0.000 0.532 667 R N -1.065 119.484 120.500 0.081 0.000 2.075 667 R HA -0.105 4.238 4.340 0.004 0.000 0.226 667 R C 2.462 178.763 176.300 0.002 0.000 1.114 667 R CA 1.523 57.641 56.100 0.030 0.000 0.972 667 R CB -0.795 29.515 30.300 0.016 0.000 0.869 667 R HN 0.530 nan 8.270 nan 0.000 0.437 668 C N -0.903 118.395 119.300 -0.005 0.000 2.485 668 C HA 0.234 4.697 4.460 0.004 0.000 0.278 668 C C 2.267 177.243 174.990 -0.023 0.000 1.356 668 C CA 0.165 59.180 59.018 -0.005 0.000 1.747 668 C CB -0.244 27.508 27.740 0.020 0.000 2.001 668 C HN 0.339 nan 8.230 nan 0.000 0.501 669 R N 0.154 120.619 120.500 -0.059 0.000 2.344 669 R HA 0.303 4.646 4.340 0.004 0.000 0.209 669 R C 1.524 177.762 176.300 -0.103 0.000 0.886 669 R CA 0.883 56.934 56.100 -0.081 0.000 1.040 669 R CB 0.304 30.533 30.300 -0.118 0.000 1.114 669 R HN 0.702 nan 8.270 nan 0.000 0.547 670 G N -0.102 108.625 108.800 -0.122 0.000 2.132 670 G HA2 -0.148 3.815 3.960 0.004 0.000 0.228 670 G HA3 -0.148 3.815 3.960 0.004 0.000 0.228 670 G C 0.031 174.763 174.900 -0.281 0.000 1.000 670 G CA 0.042 45.066 45.100 -0.127 0.000 0.693 670 G HN 0.760 nan 8.290 nan 0.000 0.515 671 G N -2.412 106.070 108.800 -0.530 0.000 2.340 671 G HA2 0.548 4.510 3.960 0.004 0.000 0.300 671 G HA3 0.548 4.510 3.960 0.004 0.000 0.300 671 G C -0.955 173.589 174.900 -0.592 0.000 1.488 671 G CA 0.319 44.961 45.100 -0.765 0.000 0.878 671 G HN 1.704 nan 8.290 nan 0.000 0.618 672 C N 2.727 121.730 119.300 -0.495 0.000 3.027 672 C HA 0.645 5.108 4.460 0.004 0.000 0.350 672 C C -2.526 172.362 174.990 -0.169 0.000 1.042 672 C CA -1.229 57.647 59.018 -0.236 0.000 1.350 672 C CB 0.923 28.580 27.740 -0.139 0.000 1.809 672 C HN 0.639 nan 8.230 nan 0.000 0.513 673 P HA 0.422 nan 4.420 nan 0.000 0.271 673 P C -0.686 176.506 177.300 -0.181 0.000 1.226 673 P CA 0.517 63.237 63.100 -0.633 0.000 0.765 673 P CB 1.184 32.269 31.700 -1.026 0.000 0.835 674 A N 2.584 125.381 122.820 -0.038 0.000 2.455 674 A HA 0.480 4.803 4.320 0.004 0.000 0.300 674 A C -1.152 176.501 177.584 0.115 0.000 1.040 674 A CA -0.508 51.600 52.037 0.120 0.000 0.697 674 A CB 1.315 20.509 19.000 0.324 0.000 1.265 674 A HN 0.445 nan 8.150 nan 0.000 0.407 675 D N 1.878 122.341 120.400 0.104 0.000 2.460 675 D HA 0.175 4.817 4.640 0.004 0.000 0.232 675 D C 0.713 177.169 176.300 0.259 0.000 1.079 675 D CA -0.582 53.521 54.000 0.172 0.000 0.864 675 D CB 0.389 41.252 40.800 0.105 0.000 1.048 675 D HN 0.575 nan 8.370 nan 0.000 0.523 676 W N 3.902 125.256 121.300 0.091 0.000 2.318 676 W HA -0.275 4.388 4.660 0.004 0.000 0.313 676 W C 1.693 178.249 176.519 0.062 0.000 1.221 676 W CA 1.391 58.771 57.345 0.057 0.000 1.266 676 W CB -0.024 29.444 29.460 0.013 0.000 1.150 676 W HN 0.317 nan 8.180 nan 0.000 0.496 677 V N -0.296 119.946 119.914 0.546 0.000 2.380 677 V HA -0.340 3.783 4.120 0.004 0.000 0.251 677 V C 1.576 177.726 176.094 0.094 0.000 1.063 677 V CA 2.247 64.770 62.300 0.372 0.000 1.055 677 V CB -0.969 31.080 31.823 0.377 0.000 0.657 677 V HN 0.343 nan 8.190 nan 0.000 0.455 678 W N -1.531 119.776 121.300 0.012 0.000 2.630 678 W HA 0.210 4.872 4.660 0.004 0.000 0.271 678 W C 2.197 178.630 176.519 -0.144 0.000 1.244 678 W CA -0.003 57.315 57.345 -0.045 0.000 1.353 678 W CB -0.212 29.244 29.460 -0.007 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N -0.019 120.531 120.570 -0.033 0.000 2.353 679 I HA -0.076 4.097 4.170 0.004 0.000 0.248 679 I C 0.692 176.623 176.117 -0.311 0.000 1.119 679 I CA 0.784 61.946 61.300 -0.232 0.000 1.417 679 I CB -1.521 36.274 38.000 -0.341 0.000 1.078 679 I HN -0.390 nan 8.210 nan 0.000 0.421 680 V N 3.731 123.366 119.914 -0.466 0.000 2.572 680 V HA 0.097 4.220 4.120 0.004 0.000 0.291 680 V C -1.891 174.026 176.094 -0.296 0.000 1.039 680 V CA -0.994 61.016 62.300 -0.483 0.000 1.055 680 V CB 0.318 31.584 31.823 -0.929 0.000 0.969 680 V HN 0.116 nan 8.190 nan 0.000 0.482 681 P HA 0.226 nan 4.420 nan 0.000 0.274 681 P C -2.130 175.039 177.300 -0.218 0.000 1.237 681 P CA -1.378 61.597 63.100 -0.208 0.000 0.793 681 P CB 0.108 31.675 31.700 -0.221 0.000 0.977 682 P HA 0.108 nan 4.420 nan 0.000 0.257 682 P C -0.292 176.896 177.300 -0.188 0.000 1.325 682 P CA 0.684 63.671 63.100 -0.189 0.000 0.850 682 P CB -0.063 31.527 31.700 -0.183 0.000 1.324 683 M N -4.382 115.066 119.600 -0.253 0.000 2.484 683 M HA 0.541 5.024 4.480 0.004 0.000 0.289 683 M C -0.337 175.828 176.300 -0.224 0.000 1.206 683 M CA -0.568 54.595 55.300 -0.227 0.000 0.892 683 M CB 1.993 34.445 32.600 -0.248 0.000 1.712 683 M HN -0.331 nan 8.290 nan 0.000 0.462 684 S N 0.531 116.161 115.700 -0.117 0.000 3.561 684 S HA -0.182 4.290 4.470 0.004 0.000 0.318 684 S C 1.133 175.694 174.600 -0.066 0.000 1.181 684 S CA 0.979 59.149 58.200 -0.049 0.000 0.916 684 S CB -2.109 61.130 63.200 0.066 0.000 0.966 684 S HN 1.307 nan 8.310 nan 0.000 0.550 685 G N 2.485 111.226 108.800 -0.099 0.000 2.833 685 G HA2 -0.410 3.552 3.960 0.004 0.000 0.226 685 G HA3 -0.410 3.552 3.960 0.004 0.000 0.226 685 G C 1.481 176.251 174.900 -0.217 0.000 1.228 685 G CA 2.119 47.177 45.100 -0.071 0.000 0.779 685 G HN 1.441 nan 8.290 nan 0.000 0.651 686 S N 0.829 116.110 115.700 -0.699 0.000 2.507 686 S HA -0.004 4.469 4.470 0.004 0.000 0.235 686 S C 2.129 176.697 174.600 -0.054 0.000 0.988 686 S CA 1.225 58.909 58.200 -0.861 0.000 0.944 686 S CB -0.461 62.012 63.200 -1.212 0.000 0.762 686 S HN 0.846 nan 8.310 nan 0.000 0.526 687 I N 0.779 121.351 120.570 0.002 0.000 3.812 687 I HA 0.245 4.417 4.170 0.004 0.000 0.320 687 I C 0.370 176.614 176.117 0.211 0.000 1.276 687 I CA -0.266 61.112 61.300 0.129 0.000 1.164 687 I CB -0.636 37.438 38.000 0.125 0.000 1.009 687 I HN 0.202 nan 8.210 nan 0.000 0.431 688 T N -1.708 112.966 114.554 0.200 0.000 2.823 688 T HA 0.464 4.817 4.350 0.004 0.000 0.279 688 T C -1.742 173.127 174.700 0.281 0.000 0.998 688 T CA -2.004 60.224 62.100 0.214 0.000 0.994 688 T CB 1.806 70.753 68.868 0.132 0.000 0.960 688 T HN -0.082 nan 8.240 nan 0.000 0.448 689 P HA -0.024 nan 4.420 nan 0.000 0.230 689 P C 1.684 179.187 177.300 0.338 0.000 1.158 689 P CA 0.438 63.718 63.100 0.300 0.000 0.769 689 P CB -0.271 31.545 31.700 0.193 0.000 0.807 690 V N -3.928 116.145 119.914 0.264 0.000 2.453 690 V HA -0.168 3.955 4.120 0.004 0.000 0.247 690 V C 2.321 178.534 176.094 0.198 0.000 1.048 690 V CA 0.976 63.400 62.300 0.207 0.000 1.049 690 V CB -2.211 29.657 31.823 0.076 0.000 0.672 690 V HN -0.107 nan 8.190 nan 0.000 0.457 691 F N 1.720 121.680 119.950 0.016 0.000 2.184 691 F HA -0.227 4.302 4.527 0.004 0.000 0.301 691 F C 2.436 178.364 175.800 0.214 0.000 1.076 691 F CA 2.411 60.433 58.000 0.036 0.000 1.295 691 F CB -0.247 38.671 39.000 -0.137 0.000 1.026 691 F HN 0.291 nan 8.300 nan 0.000 0.494 692 H N -1.416 117.969 119.070 0.524 0.000 2.539 692 H HA 0.108 4.666 4.556 0.004 0.000 0.269 692 H C 0.357 175.923 175.328 0.397 0.000 0.980 692 H CA 0.186 56.505 56.048 0.451 0.000 1.152 692 H CB -0.012 29.984 29.762 0.390 0.000 1.407 692 H HN 0.233 nan 8.280 nan 0.000 0.564 693 Q N 1.960 122.032 119.800 0.452 0.000 2.303 693 Q HA 0.136 4.478 4.340 0.004 0.000 0.257 693 Q C -0.596 175.637 176.000 0.389 0.000 0.941 693 Q CA -0.341 55.680 55.803 0.363 0.000 0.931 693 Q CB 0.739 29.655 28.738 0.297 0.000 1.215 693 Q HN 0.208 nan 8.270 nan 0.000 0.437 694 E N 3.600 123.984 120.200 0.308 0.000 2.384 694 E HA 0.187 4.540 4.350 0.004 0.000 0.266 694 E C -0.597 176.146 176.600 0.238 0.000 1.012 694 E CA 0.363 56.908 56.400 0.241 0.000 0.901 694 E CB 0.704 30.534 29.700 0.215 0.000 0.967 694 E HN 0.592 nan 8.360 nan 0.000 0.435 695 M N 2.888 122.640 119.600 0.253 0.000 2.530 695 M HA 0.391 4.873 4.480 0.004 0.000 0.307 695 M C -0.979 175.452 176.300 0.218 0.000 1.161 695 M CA -0.630 54.832 55.300 0.269 0.000 0.903 695 M CB 1.760 34.561 32.600 0.336 0.000 1.711 695 M HN 0.230 nan 8.290 nan 0.000 0.451 696 L N 1.974 123.342 121.223 0.241 0.000 2.296 696 L HA 0.494 4.836 4.340 0.004 0.000 0.286 696 L C -0.428 176.541 176.870 0.166 0.000 1.023 696 L CA -0.405 54.580 54.840 0.241 0.000 0.812 696 L CB 1.423 43.693 42.059 0.351 0.000 1.223 696 L HN 0.721 nan 8.230 nan 0.000 0.421 697 N N 3.207 122.001 118.700 0.157 0.000 2.424 697 N HA 0.508 5.251 4.740 0.004 0.000 0.271 697 N C -1.651 173.950 175.510 0.152 0.000 0.985 697 N CA -0.423 52.657 53.050 0.050 0.000 0.921 697 N CB 1.083 39.615 38.487 0.076 0.000 1.149 697 N HN 0.479 nan 8.380 nan 0.000 0.492 698 Y N 0.101 120.430 120.300 0.049 0.000 2.638 698 Y HA 0.478 5.031 4.550 0.004 0.000 0.335 698 Y C -1.249 174.663 175.900 0.020 0.000 1.155 698 Y CA -1.373 56.750 58.100 0.038 0.000 1.046 698 Y CB 0.852 39.347 38.460 0.058 0.000 1.303 698 Y HN 0.183 nan 8.280 nan 0.000 0.460 699 R N 2.237 122.865 120.500 0.214 0.000 2.215 699 R HA 0.580 4.923 4.340 0.004 0.000 0.337 699 R C -1.286 175.091 176.300 0.128 0.000 1.010 699 R CA -0.518 55.639 56.100 0.095 0.000 0.871 699 R CB 0.909 31.240 30.300 0.052 0.000 1.134 699 R HN 0.614 nan 8.270 nan 0.000 0.477 700 L N 2.066 123.343 121.223 0.090 0.000 2.360 700 L HA 0.481 4.823 4.340 0.004 0.000 0.271 700 L C 0.648 177.538 176.870 0.033 0.000 1.057 700 L CA -0.769 54.120 54.840 0.082 0.000 0.803 700 L CB 1.759 43.866 42.059 0.081 0.000 1.207 700 L HN 0.587 nan 8.230 nan 0.000 0.445 701 T N -0.644 113.937 114.554 0.045 0.000 2.929 701 T HA 0.538 4.890 4.350 0.004 0.000 0.284 701 T C -2.568 172.184 174.700 0.086 0.000 1.014 701 T CA -2.157 59.961 62.100 0.031 0.000 1.051 701 T CB 1.446 70.329 68.868 0.026 0.000 1.028 701 T HN 0.230 nan 8.240 nan 0.000 0.485 702 P HA 0.341 nan 4.420 nan 0.000 0.270 702 P C -0.566 176.652 177.300 -0.135 0.000 1.223 702 P CA -0.287 62.782 63.100 -0.052 0.000 0.785 702 P CB 0.514 32.180 31.700 -0.057 0.000 0.923 703 S N 0.093 115.651 115.700 -0.237 0.000 2.570 703 S HA 0.629 5.102 4.470 0.004 0.000 0.270 703 S C -1.360 172.995 174.600 -0.408 0.000 1.149 703 S CA -0.824 57.219 58.200 -0.262 0.000 0.837 703 S CB 0.615 63.738 63.200 -0.128 0.000 1.124 703 S HN 0.111 nan 8.310 nan 0.000 0.465 704 F N 1.612 121.467 119.950 -0.158 0.000 2.405 704 F HA 0.578 5.107 4.527 0.004 0.000 0.355 704 F C 0.980 176.647 175.800 -0.221 0.000 1.121 704 F CA -0.202 57.689 58.000 -0.182 0.000 1.112 704 F CB 1.203 40.044 39.000 -0.266 0.000 1.126 704 F HN 0.519 nan 8.300 nan 0.000 0.481 705 E N 2.280 122.480 120.200 -0.001 0.000 2.339 705 E HA 0.320 4.672 4.350 0.004 0.000 0.262 705 E C -1.102 175.446 176.600 -0.088 0.000 0.934 705 E CA -0.881 55.451 56.400 -0.113 0.000 0.802 705 E CB 1.963 31.637 29.700 -0.043 0.000 1.275 705 E HN 0.487 nan 8.360 nan 0.000 0.427 706 Y N 0.591 120.903 120.300 0.020 0.000 2.298 706 Y HA 0.193 4.745 4.550 0.004 0.000 0.329 706 Y C 0.886 176.775 175.900 -0.017 0.000 1.293 706 Y CA -0.271 57.829 58.100 0.001 0.000 1.388 706 Y CB 1.091 39.538 38.460 -0.022 0.000 1.309 706 Y HN 0.274 nan 8.280 nan 0.000 0.544 707 Q N 0.330 120.216 119.800 0.145 0.000 2.435 707 Q HA 0.521 4.864 4.340 0.004 0.000 0.282 707 Q C -3.132 172.823 176.000 -0.075 0.000 1.020 707 Q CA -2.379 53.435 55.803 0.019 0.000 0.820 707 Q CB 1.685 30.422 28.738 -0.001 0.000 1.436 707 Q HN 0.278 nan 8.270 nan 0.000 0.395 708 P HA 0.083 nan 4.420 nan 0.000 0.269 708 P C -0.843 176.230 177.300 -0.377 0.000 1.217 708 P CA -0.045 62.921 63.100 -0.222 0.000 0.783 708 P CB 0.374 31.954 31.700 -0.200 0.000 0.898 709 D N 2.201 122.251 120.400 -0.584 0.000 2.414 709 D HA 0.016 4.658 4.640 0.004 0.000 0.242 709 D C -1.476 174.138 176.300 -1.144 0.000 1.129 709 D CA -0.955 52.398 54.000 -1.079 0.000 0.885 709 D CB 0.241 39.992 40.800 -1.749 0.000 1.198 709 D HN 0.191 nan 8.370 nan 0.000 0.437 710 P HA -0.070 nan 4.420 nan 0.000 0.218 710 P C 1.307 178.075 177.300 -0.887 0.000 1.152 710 P CA 0.833 63.309 63.100 -1.040 0.000 0.826 710 P CB -0.077 30.674 31.700 -1.582 0.000 0.790 711 W N -0.155 120.663 121.300 -0.802 0.000 2.359 711 W HA -0.101 4.562 4.660 0.004 0.000 0.275 711 W C 1.350 177.887 176.519 0.030 0.000 1.217 711 W CA 0.621 57.855 57.345 -0.185 0.000 1.196 711 W CB -2.147 27.378 29.460 0.108 0.000 1.129 711 W HN -0.127 nan 8.180 nan 0.000 0.566 712 N N 0.359 118.852 118.700 -0.345 0.000 2.300 712 N HA -0.090 4.653 4.740 0.004 0.000 0.179 712 N C 1.767 177.230 175.510 -0.078 0.000 1.016 712 N CA 2.485 55.438 53.050 -0.162 0.000 0.876 712 N CB -0.549 37.760 38.487 -0.296 0.000 0.979 712 N HN 0.519 nan 8.380 nan 0.000 0.432 713 T N -3.395 111.081 114.554 -0.131 0.000 2.978 713 T HA 0.042 4.394 4.350 0.004 0.000 0.248 713 T C 0.752 175.439 174.700 -0.023 0.000 1.018 713 T CA -0.168 61.888 62.100 -0.073 0.000 1.026 713 T CB -0.325 68.475 68.868 -0.113 0.000 1.032 713 T HN 0.122 nan 8.240 nan 0.000 0.485 714 H N 1.848 120.850 119.070 -0.113 0.000 2.964 714 H HA 0.386 4.944 4.556 0.004 0.000 0.328 714 H C -0.511 174.745 175.328 -0.120 0.000 1.030 714 H CA -0.089 55.876 56.048 -0.138 0.000 1.445 714 H CB 0.367 30.034 29.762 -0.158 0.000 1.449 714 H HN 0.059 nan 8.280 nan 0.000 0.581 715 V N 7.260 126.714 119.914 -0.767 0.000 2.389 715 V HA 0.004 4.127 4.120 0.004 0.000 0.264 715 V C -0.105 175.543 176.094 -0.744 0.000 1.049 715 V CA -0.339 61.657 62.300 -0.506 0.000 0.932 715 V CB -0.435 31.205 31.823 -0.305 0.000 1.011 715 V HN 0.722 nan 8.190 nan 0.000 0.475 716 W N 4.737 125.913 121.300 -0.207 0.000 2.202 716 W HA 0.370 5.032 4.660 0.004 0.000 0.332 716 W C 1.236 177.742 176.519 -0.022 0.000 1.263 716 W CA -0.445 56.892 57.345 -0.014 0.000 1.223 716 W CB 0.880 30.400 29.460 0.100 0.000 1.128 716 W HN 0.494 nan 8.180 nan 0.000 0.573 717 K N 1.880 122.445 120.400 0.275 0.000 2.399 717 K HA 0.458 4.781 4.320 0.004 0.000 0.196 717 K C 0.614 177.307 176.600 0.156 0.000 1.117 717 K CA 0.400 56.776 56.287 0.148 0.000 0.965 717 K CB 0.913 33.458 32.500 0.074 0.000 0.983 717 K HN 0.661 nan 8.250 nan 0.000 0.531 718 G N 0.000 108.933 108.800 0.222 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.184 45.100 0.140 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925