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 3odo_1_B DATA FIRST_RESID 392 DATA SEQUENCE QTSPPGWREL VPPDTLHSLP KSQVKRQEVI SELLVTEAAH VRMLRVLHDL DATA SEQUENCE FFQPMAECLF FPLEELQNIF PSLDELIEVH SLFLDRLMKR RQESGYLIEE DATA SEQUENCE IGDVLLARFD GAEGSWFQKI SSRFCSRQSF ALEQLKAKQR KDPRFCAFVQ DATA SEQUENCE EAESRPRCRR LQLKDMIPTE MQRLTKYPLL LQSIGQNTEE PTEREKVELA DATA SEQUENCE AECCREILHH VNQAVRDMED LLRLKDYQRR LDLSHLRQSS DPMLSEFKNL DATA SEQUENCE DITKKKLVHE GPLTWRVTKD KAVEVHVLLL DDLLLLLQRQ DERLLLKSHS DATA SEQUENCE RTLTPTPDGK TMLRPVLRLT SAMTREVATD HKAFYVLFTW DQEAQIYELV DATA SEQUENCE AQTVSERKNW CALITETAGS 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 392 Q HA 0.000 nan 4.340 nan 0.000 0.214 392 Q C 0.000 176.007 176.000 0.012 0.000 1.003 392 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 392 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 393 T N -0.637 113.924 114.554 0.012 0.000 2.777 393 T HA -0.037 4.348 4.350 0.058 0.000 0.266 393 T C 0.978 175.688 174.700 0.016 0.000 1.040 393 T CA 1.288 63.395 62.100 0.013 0.000 1.141 393 T CB 0.031 68.906 68.868 0.012 0.000 0.868 393 T HN 0.559 nan 8.240 nan 0.000 0.444 394 S N 2.980 118.691 115.700 0.018 0.000 2.560 394 S HA 0.236 4.741 4.470 0.058 0.000 0.284 394 S C -2.523 172.092 174.600 0.025 0.000 1.327 394 S CA -1.307 56.906 58.200 0.023 0.000 1.055 394 S CB 0.317 63.532 63.200 0.025 0.000 0.868 394 S HN 0.279 nan 8.310 nan 0.000 0.506 395 P HA 0.246 nan 4.420 nan 0.000 0.264 395 P C -2.423 174.901 177.300 0.041 0.000 1.193 395 P CA -0.965 62.154 63.100 0.033 0.000 0.763 395 P CB -0.924 30.797 31.700 0.034 0.000 0.810 396 P HA -0.004 nan 4.420 nan 0.000 0.268 396 P C 1.429 178.774 177.300 0.075 0.000 1.208 396 P CA 0.192 63.320 63.100 0.046 0.000 0.777 396 P CB 0.278 31.999 31.700 0.034 0.000 0.875 397 G N 0.374 109.225 108.800 0.084 0.000 2.806 397 G HA2 -0.204 3.791 3.960 0.058 0.000 0.214 397 G HA3 -0.204 3.791 3.960 0.058 0.000 0.214 397 G C 0.589 175.639 174.900 0.249 0.000 1.331 397 G CA 1.712 46.893 45.100 0.135 0.000 0.807 397 G HN 0.714 nan 8.290 nan 0.000 0.644 398 W N -2.381 118.922 121.300 0.005 0.000 1.401 398 W HA -0.039 4.655 4.660 0.057 0.000 0.139 398 W C 2.026 178.541 176.519 -0.007 0.000 0.615 398 W CA 0.531 57.879 57.345 0.004 0.000 0.647 398 W CB -0.751 28.712 29.460 0.004 0.000 0.545 398 W HN 0.112 nan 8.180 nan 0.000 0.518 399 R N 1.680 122.339 120.500 0.266 0.000 2.193 399 R HA -0.039 4.336 4.340 0.058 0.000 0.229 399 R C 0.492 176.729 176.300 -0.105 0.000 1.110 399 R CA 1.784 57.921 56.100 0.062 0.000 0.988 399 R CB -0.217 30.223 30.300 0.233 0.000 0.871 399 R HN 0.428 nan 8.270 nan 0.000 0.458 400 E N 1.020 121.186 120.200 -0.057 0.000 2.214 400 E HA 0.264 4.649 4.350 0.058 0.000 0.274 400 E C -0.495 176.031 176.600 -0.123 0.000 0.977 400 E CA -0.871 55.483 56.400 -0.076 0.000 0.827 400 E CB 1.036 30.724 29.700 -0.020 0.000 1.130 400 E HN 0.090 nan 8.360 nan 0.000 0.394 401 L N -0.294 120.850 121.223 -0.132 0.000 3.721 401 L HA -0.152 4.223 4.340 0.058 0.000 0.625 401 L C -1.454 175.235 176.870 -0.302 0.000 1.186 401 L CA 0.419 55.170 54.840 -0.147 0.000 0.961 401 L CB -1.958 40.059 42.059 -0.069 0.000 1.418 401 L HN 0.495 nan 8.230 nan 0.000 0.838 402 V N 2.764 122.434 119.914 -0.407 0.000 2.924 402 V HA 0.870 5.025 4.120 0.058 0.000 0.300 402 V C -2.226 173.617 176.094 -0.418 0.000 1.227 402 V CA -0.989 60.967 62.300 -0.574 0.000 0.954 402 V CB 2.453 33.568 31.823 -1.180 0.000 1.055 402 V HN 0.517 nan 8.190 nan 0.000 0.429 403 P HA 0.399 nan 4.420 nan 0.000 0.275 403 P C -2.306 174.816 177.300 -0.297 0.000 1.227 403 P CA -1.508 61.419 63.100 -0.289 0.000 0.781 403 P CB 0.540 32.040 31.700 -0.333 0.000 0.906 404 P HA -0.114 nan 4.420 nan 0.000 0.233 404 P C 0.278 177.493 177.300 -0.141 0.000 1.167 404 P CA 1.164 64.156 63.100 -0.181 0.000 0.770 404 P CB 0.329 32.008 31.700 -0.035 0.000 0.837 405 D N -0.395 119.925 120.400 -0.133 0.000 2.162 405 D HA -0.065 4.610 4.640 0.058 0.000 0.205 405 D C 1.879 178.096 176.300 -0.139 0.000 0.964 405 D CA 1.381 55.327 54.000 -0.089 0.000 0.847 405 D CB -0.961 39.795 40.800 -0.072 0.000 0.988 405 D HN 0.129 nan 8.370 nan 0.000 0.480 406 T N 1.792 116.198 114.554 -0.246 0.000 2.720 406 T HA -0.142 4.242 4.350 0.058 0.000 0.268 406 T C 2.130 176.723 174.700 -0.178 0.000 1.037 406 T CA 0.587 62.540 62.100 -0.244 0.000 1.144 406 T CB -0.386 68.237 68.868 -0.409 0.000 0.864 406 T HN 0.102 nan 8.240 nan 0.000 0.444 407 L N 0.367 121.419 121.223 -0.286 0.000 1.994 407 L HA -0.148 4.226 4.340 0.058 0.000 0.208 407 L C 2.138 178.860 176.870 -0.248 0.000 1.071 407 L CA 1.769 56.423 54.840 -0.311 0.000 0.745 407 L CB -0.321 41.407 42.059 -0.550 0.000 0.892 407 L HN 0.396 nan 8.230 nan 0.000 0.431 408 H N -2.248 116.806 119.070 -0.027 0.000 2.553 408 H HA -0.002 4.589 4.556 0.058 0.000 0.269 408 H C 1.973 177.299 175.328 -0.004 0.000 1.011 408 H CA 0.527 56.570 56.048 -0.009 0.000 1.150 408 H CB 0.330 30.081 29.762 -0.018 0.000 1.339 408 H HN 0.243 nan 8.280 nan 0.000 0.604 409 S N -0.123 115.605 115.700 0.048 0.000 2.497 409 S HA 0.142 4.647 4.470 0.058 0.000 0.221 409 S C 0.609 175.232 174.600 0.038 0.000 1.037 409 S CA -0.252 57.969 58.200 0.035 0.000 0.920 409 S CB 0.243 63.446 63.200 0.005 0.000 0.800 409 S HN 0.186 nan 8.310 nan 0.000 0.505 410 L N 2.596 123.845 121.223 0.044 0.000 2.418 410 L HA 0.400 4.774 4.340 0.058 0.000 0.265 410 L C -2.196 174.704 176.870 0.051 0.000 1.143 410 L CA -2.162 52.710 54.840 0.054 0.000 0.809 410 L CB 0.125 42.234 42.059 0.084 0.000 1.124 410 L HN 0.110 nan 8.230 nan 0.000 0.456 411 P HA 0.004 nan 4.420 nan 0.000 0.266 411 P C 0.112 177.429 177.300 0.029 0.000 1.195 411 P CA -0.263 62.854 63.100 0.030 0.000 0.768 411 P CB 0.448 32.160 31.700 0.020 0.000 0.838 412 K N 1.294 121.711 120.400 0.028 0.000 2.218 412 K HA -0.116 4.239 4.320 0.058 0.000 0.205 412 K C 1.626 178.235 176.600 0.014 0.000 1.046 412 K CA 1.961 58.265 56.287 0.028 0.000 0.933 412 K CB -0.567 31.948 32.500 0.025 0.000 0.728 412 K HN 0.625 nan 8.250 nan 0.000 0.454 413 S N -0.502 115.200 115.700 0.004 0.000 2.470 413 S HA -0.042 4.463 4.470 0.058 0.000 0.222 413 S C 1.965 176.548 174.600 -0.028 0.000 1.024 413 S CA 0.157 58.350 58.200 -0.011 0.000 0.931 413 S CB 0.158 63.352 63.200 -0.010 0.000 0.791 413 S HN 0.126 nan 8.310 nan 0.000 0.513 414 Q N 2.339 122.128 119.800 -0.019 0.000 2.167 414 Q HA -0.031 4.344 4.340 0.058 0.000 0.202 414 Q C 2.093 178.050 176.000 -0.073 0.000 0.970 414 Q CA 1.858 57.640 55.803 -0.035 0.000 0.855 414 Q CB -0.770 27.966 28.738 -0.004 0.000 0.911 414 Q HN 0.604 nan 8.270 nan 0.000 0.438 415 V N -1.232 118.664 119.914 -0.029 0.000 2.453 415 V HA -0.093 4.062 4.120 0.058 0.000 0.247 415 V C 2.168 178.176 176.094 -0.143 0.000 1.048 415 V CA 1.864 64.131 62.300 -0.054 0.000 1.049 415 V CB -0.692 31.194 31.823 0.105 0.000 0.672 415 V HN 0.139 nan 8.190 nan 0.000 0.457 416 K N 1.206 121.558 120.400 -0.080 0.000 2.063 416 K HA -0.178 4.177 4.320 0.058 0.000 0.208 416 K C 2.406 178.920 176.600 -0.143 0.000 1.048 416 K CA 2.180 58.415 56.287 -0.087 0.000 0.928 416 K CB -0.685 31.787 32.500 -0.046 0.000 0.713 416 K HN 0.583 nan 8.250 nan 0.000 0.442 417 R N -0.147 120.263 120.500 -0.150 0.000 2.080 417 R HA -0.143 4.232 4.340 0.058 0.000 0.236 417 R C 2.141 178.270 176.300 -0.285 0.000 1.137 417 R CA 1.739 57.739 56.100 -0.167 0.000 0.943 417 R CB -0.197 30.027 30.300 -0.126 0.000 0.846 417 R HN 0.205 nan 8.270 nan 0.000 0.431 418 Q N 0.567 120.086 119.800 -0.468 0.000 2.152 418 Q HA -0.217 4.158 4.340 0.058 0.000 0.206 418 Q C 1.896 177.392 176.000 -0.840 0.000 0.985 418 Q CA 1.807 57.091 55.803 -0.866 0.000 0.863 418 Q CB -0.174 27.535 28.738 -1.715 0.000 0.904 418 Q HN 0.546 nan 8.270 nan 0.000 0.422 419 E N -0.400 119.450 120.200 -0.585 0.000 2.047 419 E HA -0.110 4.275 4.350 0.058 0.000 0.191 419 E C 2.124 178.627 176.600 -0.163 0.000 0.987 419 E CA 1.175 57.412 56.400 -0.271 0.000 0.799 419 E CB 0.120 29.750 29.700 -0.118 0.000 0.752 419 E HN 0.067 nan 8.360 nan 0.000 0.449 420 V N 1.045 120.872 119.914 -0.146 0.000 2.427 420 V HA -0.222 3.932 4.120 0.058 0.000 0.248 420 V C 2.155 178.207 176.094 -0.069 0.000 1.051 420 V CA 1.254 63.507 62.300 -0.079 0.000 1.048 420 V CB -0.313 31.475 31.823 -0.059 0.000 0.666 420 V HN 0.250 nan 8.190 nan 0.000 0.456 421 I N 0.212 120.714 120.570 -0.114 0.000 2.099 421 I HA -0.308 3.897 4.170 0.058 0.000 0.239 421 I C 2.802 178.881 176.117 -0.064 0.000 1.066 421 I CA 2.049 63.299 61.300 -0.083 0.000 1.324 421 I CB -0.515 37.411 38.000 -0.123 0.000 1.037 421 I HN 0.389 nan 8.210 nan 0.000 0.401 422 S N 0.339 115.975 115.700 -0.107 0.000 2.368 422 S HA -0.361 4.144 4.470 0.058 0.000 0.226 422 S C 2.077 176.685 174.600 0.013 0.000 1.044 422 S CA 2.308 60.494 58.200 -0.024 0.000 1.062 422 S CB -0.497 62.712 63.200 0.016 0.000 0.931 422 S HN 0.539 nan 8.310 nan 0.000 0.440 423 E N 0.084 120.287 120.200 0.004 0.000 2.065 423 E HA -0.237 4.147 4.350 0.058 0.000 0.201 423 E C 2.130 178.754 176.600 0.040 0.000 1.016 423 E CA 1.683 58.096 56.400 0.022 0.000 0.818 423 E CB -0.498 29.208 29.700 0.010 0.000 0.749 423 E HN 0.537 nan 8.360 nan 0.000 0.453 424 L N 0.625 121.878 121.223 0.051 0.000 1.978 424 L HA -0.235 4.140 4.340 0.058 0.000 0.218 424 L C 2.421 179.350 176.870 0.099 0.000 1.075 424 L CA 2.110 57.016 54.840 0.109 0.000 0.767 424 L CB -0.847 41.292 42.059 0.134 0.000 0.890 424 L HN 0.411 nan 8.230 nan 0.000 0.434 425 L N -1.023 120.227 121.223 0.045 0.000 1.970 425 L HA -0.184 4.191 4.340 0.058 0.000 0.212 425 L C 2.407 179.300 176.870 0.038 0.000 1.071 425 L CA 2.252 57.101 54.840 0.015 0.000 0.751 425 L CB -1.096 40.961 42.059 -0.004 0.000 0.889 425 L HN 0.156 nan 8.230 nan 0.000 0.432 426 V N 0.213 120.153 119.914 0.045 0.000 2.282 426 V HA -0.357 3.797 4.120 0.058 0.000 0.249 426 V C 2.735 178.864 176.094 0.057 0.000 1.057 426 V CA 2.484 64.813 62.300 0.049 0.000 1.032 426 V CB -1.449 30.403 31.823 0.049 0.000 0.645 426 V HN 0.809 nan 8.190 nan 0.000 0.447 427 T N -2.029 112.561 114.554 0.060 0.000 2.867 427 T HA -0.199 4.186 4.350 0.058 0.000 0.268 427 T C 1.697 176.455 174.700 0.097 0.000 1.057 427 T CA 1.531 63.666 62.100 0.059 0.000 1.136 427 T CB -0.248 68.637 68.868 0.028 0.000 0.874 427 T HN 0.451 nan 8.240 nan 0.000 0.466 428 E N 1.916 122.197 120.200 0.134 0.000 2.106 428 E HA 0.126 4.510 4.350 0.058 0.000 0.192 428 E C 2.324 179.022 176.600 0.163 0.000 0.984 428 E CA 1.132 57.657 56.400 0.207 0.000 0.806 428 E CB -0.754 29.101 29.700 0.259 0.000 0.750 428 E HN 0.609 nan 8.360 nan 0.000 0.458 429 A N 0.423 123.301 122.820 0.097 0.000 1.972 429 A HA -0.020 4.335 4.320 0.058 0.000 0.219 429 A C 2.315 179.940 177.584 0.067 0.000 1.169 429 A CA 1.717 53.796 52.037 0.069 0.000 0.635 429 A CB -0.680 18.345 19.000 0.042 0.000 0.810 429 A HN 0.357 nan 8.150 nan 0.000 0.446 430 A N -1.306 121.558 122.820 0.075 0.000 1.930 430 A HA -0.042 4.313 4.320 0.058 0.000 0.215 430 A C 1.972 179.594 177.584 0.064 0.000 1.176 430 A CA 1.740 53.812 52.037 0.059 0.000 0.632 430 A CB -0.747 18.286 19.000 0.055 0.000 0.819 430 A HN 0.674 nan 8.150 nan 0.000 0.445 431 H N -0.337 118.721 119.070 -0.019 0.000 2.321 431 H HA -0.082 4.512 4.556 0.062 0.000 0.300 431 H C 1.918 177.204 175.328 -0.070 0.000 1.087 431 H CA 2.050 58.056 56.048 -0.070 0.000 1.319 431 H CB -0.173 29.522 29.762 -0.111 0.000 1.379 431 H HN 0.121 nan 8.280 nan 0.000 0.501 432 V N 0.452 120.374 119.914 0.014 0.000 2.261 432 V HA -0.254 3.901 4.120 0.058 0.000 0.246 432 V C 2.608 178.668 176.094 -0.056 0.000 1.047 432 V CA 2.150 64.436 62.300 -0.024 0.000 1.015 432 V CB -0.531 31.334 31.823 0.071 0.000 0.642 432 V HN 0.378 nan 8.190 nan 0.000 0.446 433 R N -0.789 119.700 120.500 -0.019 0.000 2.153 433 R HA -0.264 4.111 4.340 0.058 0.000 0.252 433 R C 2.319 178.598 176.300 -0.035 0.000 1.158 433 R CA 2.308 58.400 56.100 -0.014 0.000 0.975 433 R CB -0.288 30.015 30.300 0.004 0.000 0.871 433 R HN 0.436 nan 8.270 nan 0.000 0.450 434 M N 0.342 119.891 119.600 -0.084 0.000 2.115 434 M HA -0.105 4.410 4.480 0.058 0.000 0.261 434 M C 1.994 178.220 176.300 -0.124 0.000 1.079 434 M CA 1.593 56.835 55.300 -0.096 0.000 1.143 434 M CB -0.489 32.030 32.600 -0.134 0.000 1.332 434 M HN 0.215 nan 8.290 nan 0.000 0.421 435 L N -0.045 121.031 121.223 -0.245 0.000 2.013 435 L HA -0.278 4.097 4.340 0.058 0.000 0.212 435 L C 2.655 179.485 176.870 -0.066 0.000 1.073 435 L CA 1.630 56.346 54.840 -0.207 0.000 0.753 435 L CB -0.889 40.989 42.059 -0.302 0.000 0.890 435 L HN 0.342 nan 8.230 nan 0.000 0.432 436 R N -0.541 119.932 120.500 -0.046 0.000 2.133 436 R HA -0.191 4.184 4.340 0.058 0.000 0.247 436 R C 2.234 178.583 176.300 0.080 0.000 1.151 436 R CA 1.616 57.725 56.100 0.016 0.000 0.971 436 R CB -0.497 29.805 30.300 0.004 0.000 0.866 436 R HN 0.202 nan 8.270 nan 0.000 0.447 437 V N 0.731 120.683 119.914 0.063 0.000 2.307 437 V HA -0.226 3.929 4.120 0.058 0.000 0.245 437 V C 2.115 178.329 176.094 0.201 0.000 1.045 437 V CA 1.465 63.833 62.300 0.112 0.000 1.024 437 V CB -0.407 31.477 31.823 0.100 0.000 0.651 437 V HN 0.248 nan 8.190 nan 0.000 0.449 438 L N -0.152 121.166 121.223 0.158 0.000 1.970 438 L HA -0.223 4.152 4.340 0.058 0.000 0.212 438 L C 2.400 179.354 176.870 0.140 0.000 1.071 438 L CA 2.650 57.586 54.840 0.160 0.000 0.751 438 L CB -1.003 41.058 42.059 0.004 0.000 0.889 438 L HN 0.535 nan 8.230 nan 0.000 0.432 439 H N -0.496 118.578 119.070 0.006 0.000 2.287 439 H HA -0.218 4.376 4.556 0.063 0.000 0.292 439 H C 1.886 177.308 175.328 0.156 0.000 1.068 439 H CA 2.542 58.633 56.048 0.072 0.000 1.192 439 H CB -0.212 29.570 29.762 0.034 0.000 1.360 439 H HN 0.409 nan 8.280 nan 0.000 0.516 440 D N -0.295 120.281 120.400 0.293 0.000 2.149 440 D HA -0.116 4.559 4.640 0.058 0.000 0.198 440 D C 1.880 178.220 176.300 0.067 0.000 0.990 440 D CA 1.075 55.192 54.000 0.195 0.000 0.839 440 D CB -0.123 40.774 40.800 0.161 0.000 0.948 440 D HN 0.307 nan 8.370 nan 0.000 0.460 441 L N -1.666 119.573 121.223 0.027 0.000 2.616 441 L HA 0.183 4.558 4.340 0.058 0.000 0.229 441 L C 0.985 177.577 176.870 -0.464 0.000 1.110 441 L CA 0.475 55.177 54.840 -0.231 0.000 0.884 441 L CB 0.269 42.096 42.059 -0.387 0.000 1.115 441 L HN -0.078 nan 8.230 nan 0.000 0.481 442 F N -3.355 116.651 119.950 0.093 0.000 1.965 442 F HA 0.110 4.721 4.527 0.140 0.000 0.237 442 F C 1.785 177.705 175.800 0.201 0.000 1.132 442 F CA -0.179 57.935 58.000 0.190 0.000 1.272 442 F CB -0.765 38.282 39.000 0.079 0.000 1.657 442 F HN -0.147 nan 8.300 nan 0.000 0.525 443 F N 1.643 121.558 119.950 -0.060 0.000 2.015 443 F HA -0.300 4.263 4.527 0.060 0.000 0.297 443 F C 2.477 178.270 175.800 -0.011 0.000 1.141 443 F CA 2.450 60.349 58.000 -0.168 0.000 1.192 443 F CB -0.663 38.026 39.000 -0.518 0.000 0.957 443 F HN 0.045 nan 8.300 nan 0.000 0.491 444 Q N -0.329 119.356 119.800 -0.191 0.000 2.297 444 Q HA -0.088 4.287 4.340 0.058 0.000 0.204 444 Q C -0.849 175.065 176.000 -0.143 0.000 0.962 444 Q CA 1.035 56.658 55.803 -0.299 0.000 0.879 444 Q CB -0.706 27.920 28.738 -0.187 0.000 0.947 444 Q HN 0.360 nan 8.270 nan 0.000 0.462 445 P HA -0.064 nan 4.420 nan 0.000 0.219 445 P C 0.939 178.214 177.300 -0.041 0.000 1.154 445 P CA 1.004 64.123 63.100 0.031 0.000 0.826 445 P CB 0.032 31.863 31.700 0.217 0.000 0.795 446 M N -0.813 118.803 119.600 0.027 0.000 2.267 446 M HA -0.159 4.356 4.480 0.058 0.000 0.263 446 M C 1.966 178.278 176.300 0.020 0.000 1.063 446 M CA 1.763 57.123 55.300 0.100 0.000 1.090 446 M CB -0.638 32.181 32.600 0.364 0.000 1.392 446 M HN -0.092 nan 8.290 nan 0.000 0.422 447 A N -0.510 122.225 122.820 -0.141 0.000 1.930 447 A HA -0.181 4.174 4.320 0.058 0.000 0.217 447 A C 1.995 179.512 177.584 -0.112 0.000 1.175 447 A CA 1.668 53.598 52.037 -0.179 0.000 0.627 447 A CB -0.568 18.230 19.000 -0.337 0.000 0.815 447 A HN 0.519 nan 8.150 nan 0.000 0.443 448 E N -0.866 119.270 120.200 -0.106 0.000 2.072 448 E HA -0.140 4.245 4.350 0.058 0.000 0.190 448 E C 1.619 178.141 176.600 -0.130 0.000 0.982 448 E CA 1.254 57.599 56.400 -0.092 0.000 0.803 448 E CB -0.099 29.562 29.700 -0.065 0.000 0.755 448 E HN 0.617 nan 8.360 nan 0.000 0.453 449 C N 0.555 119.753 119.300 -0.171 0.000 2.522 449 C HA 0.048 4.543 4.460 0.058 0.000 0.271 449 C C 0.339 175.056 174.990 -0.454 0.000 1.425 449 C CA -0.275 58.546 59.018 -0.328 0.000 1.751 449 C CB -1.429 26.070 27.740 -0.401 0.000 1.775 449 C HN 0.553 nan 8.230 nan 0.000 0.557 450 L N -1.869 119.207 121.223 -0.245 0.000 3.879 450 L HA -0.244 4.130 4.340 0.058 0.000 0.481 450 L C 0.358 177.048 176.870 -0.300 0.000 1.232 450 L CA 0.571 55.299 54.840 -0.187 0.000 0.736 450 L CB -2.985 38.982 42.059 -0.152 0.000 1.511 450 L HN 0.168 nan 8.230 nan 0.000 0.830 451 F N -0.401 119.411 119.950 -0.230 0.000 2.259 451 F HA 0.224 4.769 4.527 0.031 0.000 0.298 451 F C 1.388 176.734 175.800 -0.757 0.000 1.088 451 F CA 0.996 58.688 58.000 -0.512 0.000 1.358 451 F CB 0.027 38.636 39.000 -0.650 0.000 1.040 451 F HN 0.160 nan 8.300 nan 0.000 0.505 452 F N -0.007 119.961 119.950 0.031 0.000 2.532 452 F HA 0.431 4.988 4.527 0.050 0.000 0.321 452 F C -2.133 173.653 175.800 -0.024 0.000 1.089 452 F CA -3.405 54.581 58.000 -0.022 0.000 0.926 452 F CB 0.473 39.455 39.000 -0.029 0.000 1.168 452 F HN -0.383 nan 8.300 nan 0.000 0.459 453 P HA 0.047 nan 4.420 nan 0.000 0.265 453 P C 0.606 177.978 177.300 0.120 0.000 1.193 453 P CA 0.024 63.184 63.100 0.100 0.000 0.765 453 P CB 0.845 32.595 31.700 0.083 0.000 0.823 454 L N 2.145 123.418 121.223 0.083 0.000 2.042 454 L HA -0.207 4.168 4.340 0.058 0.000 0.210 454 L C 2.500 179.429 176.870 0.100 0.000 1.076 454 L CA 1.790 56.684 54.840 0.090 0.000 0.749 454 L CB -1.031 41.068 42.059 0.068 0.000 0.893 454 L HN 0.415 nan 8.230 nan 0.000 0.432 455 E N -0.021 120.226 120.200 0.079 0.000 2.170 455 E HA -0.390 3.995 4.350 0.058 0.000 0.229 455 E C 2.147 178.791 176.600 0.074 0.000 1.074 455 E CA 2.353 58.793 56.400 0.068 0.000 0.930 455 E CB -0.348 29.385 29.700 0.055 0.000 0.806 455 E HN 0.603 nan 8.360 nan 0.000 0.478 456 E N 0.056 120.308 120.200 0.088 0.000 2.110 456 E HA -0.171 4.213 4.350 0.058 0.000 0.193 456 E C 2.251 178.852 176.600 0.000 0.000 0.988 456 E CA 0.599 57.045 56.400 0.077 0.000 0.804 456 E CB -0.055 29.708 29.700 0.105 0.000 0.745 456 E HN 0.061 nan 8.360 nan 0.000 0.458 457 L N 1.039 122.290 121.223 0.047 0.000 2.005 457 L HA -0.184 4.190 4.340 0.058 0.000 0.207 457 L C 2.077 179.064 176.870 0.195 0.000 1.072 457 L CA 1.759 56.636 54.840 0.062 0.000 0.744 457 L CB -0.311 41.842 42.059 0.156 0.000 0.895 457 L HN 0.098 nan 8.230 nan 0.000 0.433 458 Q N -0.549 119.393 119.800 0.237 0.000 2.443 458 Q HA -0.171 4.204 4.340 0.058 0.000 0.213 458 Q C 1.095 177.166 176.000 0.118 0.000 0.982 458 Q CA 1.089 57.048 55.803 0.260 0.000 0.894 458 Q CB -0.178 28.679 28.738 0.198 0.000 0.947 458 Q HN 0.581 nan 8.270 nan 0.000 0.480 459 N N -0.557 118.174 118.700 0.053 0.000 2.325 459 N HA 0.052 4.826 4.740 0.058 0.000 0.182 459 N C 1.282 176.774 175.510 -0.030 0.000 1.088 459 N CA 0.350 53.394 53.050 -0.010 0.000 0.879 459 N CB 0.511 38.989 38.487 -0.016 0.000 0.983 459 N HN 0.209 nan 8.380 nan 0.000 0.471 460 I N -0.495 119.979 120.570 -0.159 0.000 2.494 460 I HA 0.008 4.213 4.170 0.058 0.000 0.250 460 I C -0.060 175.683 176.117 -0.623 0.000 1.112 460 I CA 0.948 61.951 61.300 -0.494 0.000 1.438 460 I CB -0.321 37.113 38.000 -0.945 0.000 1.111 460 I HN -0.118 nan 8.210 nan 0.000 0.431 461 F N 2.200 122.130 119.950 -0.033 0.000 2.471 461 F HA 0.397 4.963 4.527 0.065 0.000 0.318 461 F C -2.361 173.381 175.800 -0.096 0.000 1.308 461 F CA -3.134 54.820 58.000 -0.078 0.000 1.162 461 F CB -0.316 38.713 39.000 0.049 0.000 1.383 461 F HN -0.166 nan 8.300 nan 0.000 0.552 462 P HA 0.036 nan 4.420 nan 0.000 0.259 462 P C 0.575 177.925 177.300 0.083 0.000 1.211 462 P CA 0.444 63.558 63.100 0.023 0.000 0.810 462 P CB 0.243 31.910 31.700 -0.056 0.000 0.815 463 S N 1.285 117.007 115.700 0.037 0.000 3.486 463 S HA -0.259 4.246 4.470 0.058 0.000 0.371 463 S C 0.961 175.569 174.600 0.013 0.000 1.001 463 S CA 0.807 59.015 58.200 0.014 0.000 1.164 463 S CB -2.364 60.838 63.200 0.004 0.000 0.911 463 S HN 0.499 nan 8.310 nan 0.000 0.472 464 L N 0.689 121.916 121.223 0.006 0.000 2.129 464 L HA -0.215 4.159 4.340 0.058 0.000 0.212 464 L C 2.442 179.281 176.870 -0.051 0.000 1.087 464 L CA 2.556 57.401 54.840 0.009 0.000 0.757 464 L CB -0.524 41.500 42.059 -0.058 0.000 0.896 464 L HN 0.624 nan 8.230 nan 0.000 0.434 465 D N -0.316 120.051 120.400 -0.056 0.000 2.133 465 D HA -0.279 4.396 4.640 0.058 0.000 0.192 465 D C 1.923 178.213 176.300 -0.017 0.000 1.001 465 D CA 1.873 55.851 54.000 -0.037 0.000 0.844 465 D CB -0.037 40.792 40.800 0.049 0.000 0.944 465 D HN 0.398 nan 8.370 nan 0.000 0.447 466 E N -0.595 119.612 120.200 0.011 0.000 2.216 466 E HA -0.070 4.315 4.350 0.058 0.000 0.192 466 E C 2.138 178.740 176.600 0.002 0.000 0.988 466 E CA 0.083 56.508 56.400 0.043 0.000 0.834 466 E CB -0.292 29.433 29.700 0.042 0.000 0.772 466 E HN 0.329 nan 8.360 nan 0.000 0.479 467 L N 1.246 122.443 121.223 -0.043 0.000 2.017 467 L HA -0.122 4.253 4.340 0.058 0.000 0.208 467 L C 2.163 179.067 176.870 0.057 0.000 1.073 467 L CA 1.317 56.125 54.840 -0.054 0.000 0.745 467 L CB -0.599 41.384 42.059 -0.128 0.000 0.894 467 L HN 0.017 nan 8.230 nan 0.000 0.432 468 I N -0.565 120.012 120.570 0.013 0.000 2.091 468 I HA -0.332 3.873 4.170 0.058 0.000 0.239 468 I C 2.528 178.706 176.117 0.101 0.000 1.061 468 I CA 1.427 62.750 61.300 0.039 0.000 1.317 468 I CB -0.538 37.433 38.000 -0.048 0.000 1.031 468 I HN 0.301 nan 8.210 nan 0.000 0.401 469 E N 0.546 120.792 120.200 0.076 0.000 2.048 469 E HA -0.232 4.153 4.350 0.058 0.000 0.202 469 E C 2.358 179.051 176.600 0.155 0.000 1.021 469 E CA 2.138 58.602 56.400 0.108 0.000 0.825 469 E CB -0.806 28.968 29.700 0.123 0.000 0.756 469 E HN 0.556 nan 8.360 nan 0.000 0.454 470 V N 0.014 120.031 119.914 0.171 0.000 2.252 470 V HA -0.279 3.875 4.120 0.058 0.000 0.249 470 V C 2.311 178.510 176.094 0.175 0.000 1.056 470 V CA 2.150 64.563 62.300 0.188 0.000 1.022 470 V CB -1.072 30.866 31.823 0.192 0.000 0.641 470 V HN 0.233 nan 8.190 nan 0.000 0.445 471 H N 0.527 119.765 119.070 0.280 0.000 2.319 471 H HA -0.122 4.469 4.556 0.058 0.000 0.299 471 H C 2.852 178.338 175.328 0.264 0.000 1.092 471 H CA 2.412 58.661 56.048 0.336 0.000 1.302 471 H CB -0.424 29.568 29.762 0.383 0.000 1.373 471 H HN 0.627 nan 8.280 nan 0.000 0.497 472 S N 0.292 116.161 115.700 0.282 0.000 2.382 472 S HA -0.087 4.418 4.470 0.058 0.000 0.228 472 S C 2.330 177.002 174.600 0.121 0.000 1.027 472 S CA 0.686 58.985 58.200 0.166 0.000 0.991 472 S CB -0.273 62.988 63.200 0.101 0.000 0.823 472 S HN 0.240 nan 8.310 nan 0.000 0.469 473 L N -0.096 121.204 121.223 0.128 0.000 2.109 473 L HA 0.093 4.468 4.340 0.058 0.000 0.207 473 L C 2.254 179.174 176.870 0.083 0.000 1.086 473 L CA 1.298 56.188 54.840 0.084 0.000 0.760 473 L CB -0.528 41.575 42.059 0.074 0.000 0.910 473 L HN 0.435 nan 8.230 nan 0.000 0.437 474 F N 0.189 120.114 119.950 -0.042 0.000 2.269 474 F HA -0.230 4.331 4.527 0.056 0.000 0.301 474 F C 2.044 177.823 175.800 -0.034 0.000 1.082 474 F CA 1.255 59.193 58.000 -0.104 0.000 1.360 474 F CB -0.046 38.807 39.000 -0.246 0.000 1.041 474 F HN -0.021 nan 8.300 nan 0.000 0.512 475 L N 0.641 121.787 121.223 -0.129 0.000 2.072 475 L HA -0.123 4.252 4.340 0.058 0.000 0.205 475 L C 1.949 178.723 176.870 -0.161 0.000 1.079 475 L CA 1.893 56.616 54.840 -0.195 0.000 0.752 475 L CB -1.041 41.016 42.059 -0.003 0.000 0.906 475 L HN 0.004 nan 8.230 nan 0.000 0.436 476 D N -0.379 119.972 120.400 -0.083 0.000 2.182 476 D HA -0.195 4.479 4.640 0.058 0.000 0.201 476 D C 2.260 178.505 176.300 -0.092 0.000 0.986 476 D CA 1.073 55.035 54.000 -0.063 0.000 0.847 476 D CB -0.039 40.745 40.800 -0.026 0.000 0.942 476 D HN 0.396 nan 8.370 nan 0.000 0.467 477 R N 0.059 120.478 120.500 -0.135 0.000 2.062 477 R HA 0.010 4.385 4.340 0.058 0.000 0.231 477 R C 2.627 178.824 176.300 -0.171 0.000 1.136 477 R CA 0.589 56.607 56.100 -0.136 0.000 0.948 477 R CB -0.292 29.931 30.300 -0.128 0.000 0.845 477 R HN 0.175 nan 8.270 nan 0.000 0.430 478 L N 0.073 121.119 121.223 -0.295 0.000 2.012 478 L HA -0.236 4.139 4.340 0.058 0.000 0.210 478 L C 2.581 179.371 176.870 -0.133 0.000 1.073 478 L CA 1.115 55.809 54.840 -0.244 0.000 0.748 478 L CB -0.468 41.382 42.059 -0.349 0.000 0.891 478 L HN 0.250 nan 8.230 nan 0.000 0.431 479 M N -0.020 119.510 119.600 -0.117 0.000 2.159 479 M HA -0.207 4.308 4.480 0.058 0.000 0.263 479 M C 2.279 178.552 176.300 -0.044 0.000 1.063 479 M CA 1.639 56.902 55.300 -0.061 0.000 1.110 479 M CB -0.858 31.713 32.600 -0.048 0.000 1.374 479 M HN 0.236 nan 8.290 nan 0.000 0.411 480 K N 0.088 120.457 120.400 -0.052 0.000 1.985 480 K HA -0.234 4.120 4.320 0.058 0.000 0.210 480 K C 2.175 178.757 176.600 -0.030 0.000 1.047 480 K CA 1.642 57.907 56.287 -0.037 0.000 0.932 480 K CB -0.107 32.370 32.500 -0.038 0.000 0.716 480 K HN -0.071 nan 8.250 nan 0.000 0.439 481 R N 1.458 121.935 120.500 -0.038 0.000 2.096 481 R HA -0.134 4.241 4.340 0.058 0.000 0.240 481 R C 2.289 178.584 176.300 -0.009 0.000 1.139 481 R CA 2.014 58.098 56.100 -0.025 0.000 0.952 481 R CB -0.653 29.627 30.300 -0.034 0.000 0.854 481 R HN 0.317 nan 8.270 nan 0.000 0.436 482 R N -0.422 120.074 120.500 -0.006 0.000 2.105 482 R HA -0.200 4.175 4.340 0.058 0.000 0.239 482 R C 2.063 178.374 176.300 0.018 0.000 1.135 482 R CA 1.923 58.036 56.100 0.021 0.000 0.967 482 R CB -0.240 30.074 30.300 0.024 0.000 0.861 482 R HN 0.239 nan 8.270 nan 0.000 0.442 483 Q N 1.053 120.853 119.800 0.001 0.000 2.020 483 Q HA -0.167 4.208 4.340 0.058 0.000 0.202 483 Q C 1.549 177.543 176.000 -0.010 0.000 0.982 483 Q CA 2.201 58.001 55.803 -0.005 0.000 0.838 483 Q CB -0.090 28.641 28.738 -0.012 0.000 0.899 483 Q HN 0.450 nan 8.270 nan 0.000 0.423 484 E N -0.578 119.615 120.200 -0.011 0.000 2.204 484 E HA -0.045 4.340 4.350 0.058 0.000 0.195 484 E C 0.001 176.593 176.600 -0.013 0.000 0.990 484 E CA 0.581 56.973 56.400 -0.014 0.000 0.821 484 E CB 0.065 29.758 29.700 -0.013 0.000 0.750 484 E HN 0.006 nan 8.360 nan 0.000 0.477 485 S N -0.172 115.527 115.700 -0.001 0.000 2.449 485 S HA 0.510 5.014 4.470 0.058 0.000 0.310 485 S C -0.302 174.307 174.600 0.015 0.000 1.096 485 S CA -0.691 57.514 58.200 0.009 0.000 1.095 485 S CB 1.458 64.677 63.200 0.031 0.000 1.007 485 S HN 0.204 nan 8.310 nan 0.000 0.474 486 G N 2.188 110.971 108.800 -0.028 0.000 2.400 486 G HA2 0.607 4.602 3.960 0.058 0.000 0.333 486 G HA3 0.607 4.602 3.960 0.058 0.000 0.333 486 G C -0.424 174.487 174.900 0.018 0.000 1.143 486 G CA -0.378 44.688 45.100 -0.057 0.000 0.914 486 G HN 0.920 nan 8.290 nan 0.000 0.480 487 Y N -1.142 119.190 120.300 0.054 0.000 2.824 487 Y HA -0.339 4.246 4.550 0.058 0.000 0.470 487 Y C 0.512 176.540 175.900 0.213 0.000 1.195 487 Y CA 0.960 59.097 58.100 0.061 0.000 2.608 487 Y CB -1.327 37.160 38.460 0.046 0.000 1.174 487 Y HN 0.782 nan 8.280 nan 0.000 0.611 488 L N 0.116 121.599 121.223 0.433 0.000 2.388 488 L HA 0.756 5.131 4.340 0.058 0.000 0.264 488 L C -0.890 176.104 176.870 0.205 0.000 0.998 488 L CA -0.809 54.272 54.840 0.403 0.000 0.817 488 L CB 1.700 43.983 42.059 0.374 0.000 1.338 488 L HN 0.163 nan 8.230 nan 0.000 0.414 489 I N 1.858 122.501 120.570 0.121 0.000 2.337 489 I HA 0.310 4.514 4.170 0.058 0.000 0.291 489 I C 0.224 176.350 176.117 0.014 0.000 1.046 489 I CA 0.177 61.505 61.300 0.047 0.000 1.324 489 I CB 0.898 38.901 38.000 0.006 0.000 1.409 489 I HN 0.737 nan 8.210 nan 0.000 0.494 490 E N 6.921 127.135 120.200 0.023 0.000 2.204 490 E HA 0.267 4.652 4.350 0.058 0.000 0.276 490 E C -0.702 175.899 176.600 0.003 0.000 0.974 490 E CA -0.578 55.827 56.400 0.008 0.000 0.815 490 E CB 1.086 30.797 29.700 0.018 0.000 1.119 490 E HN 0.590 nan 8.360 nan 0.000 0.393 491 E N 3.295 123.493 120.200 -0.004 0.000 7.393 491 E HA -0.182 4.202 4.350 0.058 0.000 0.240 491 E C -1.153 175.446 176.600 -0.002 0.000 0.908 491 E CA 0.043 56.442 56.400 -0.001 0.000 1.573 491 E CB -0.285 29.416 29.700 0.002 0.000 0.911 491 E HN 0.566 nan 8.360 nan 0.000 0.268 492 I N 4.168 124.739 120.570 0.002 0.000 4.624 492 I HA 0.303 4.507 4.170 0.058 0.000 0.327 492 I C 1.813 177.948 176.117 0.031 0.000 1.295 492 I CA 1.164 62.470 61.300 0.011 0.000 1.267 492 I CB 0.297 38.303 38.000 0.009 0.000 1.249 492 I HN 0.626 nan 8.210 nan 0.000 0.440 493 G N 1.477 110.291 108.800 0.025 0.000 2.624 493 G HA2 -0.391 3.604 3.960 0.058 0.000 0.221 493 G HA3 -0.391 3.604 3.960 0.058 0.000 0.221 493 G C 1.294 176.219 174.900 0.041 0.000 1.169 493 G CA 1.620 46.739 45.100 0.031 0.000 0.771 493 G HN 0.547 nan 8.290 nan 0.000 0.598 494 D N 0.401 120.818 120.400 0.028 0.000 2.178 494 D HA -0.061 4.614 4.640 0.058 0.000 0.202 494 D C 2.483 178.804 176.300 0.035 0.000 0.974 494 D CA 1.013 55.028 54.000 0.025 0.000 0.841 494 D CB -0.807 40.000 40.800 0.012 0.000 0.953 494 D HN 0.281 nan 8.370 nan 0.000 0.478 495 V N 1.289 121.229 119.914 0.044 0.000 2.237 495 V HA -0.247 3.908 4.120 0.058 0.000 0.245 495 V C 2.871 179.052 176.094 0.144 0.000 1.046 495 V CA 1.502 63.840 62.300 0.063 0.000 1.007 495 V CB -0.680 31.157 31.823 0.024 0.000 0.638 495 V HN 0.198 nan 8.190 nan 0.000 0.445 496 L N -0.514 120.828 121.223 0.199 0.000 2.051 496 L HA -0.277 4.098 4.340 0.058 0.000 0.214 496 L C 2.387 179.370 176.870 0.189 0.000 1.076 496 L CA 1.737 56.749 54.840 0.286 0.000 0.758 496 L CB -0.836 41.361 42.059 0.229 0.000 0.890 496 L HN 0.320 nan 8.230 nan 0.000 0.433 497 L N -0.427 120.854 121.223 0.097 0.000 2.156 497 L HA -0.089 4.286 4.340 0.058 0.000 0.208 497 L C 2.769 179.643 176.870 0.007 0.000 1.095 497 L CA 0.888 55.760 54.840 0.053 0.000 0.770 497 L CB -0.718 41.360 42.059 0.032 0.000 0.914 497 L HN 0.205 nan 8.230 nan 0.000 0.439 498 A N 0.069 122.889 122.820 0.000 0.000 2.119 498 A HA -0.097 4.258 4.320 0.058 0.000 0.217 498 A C 1.736 179.260 177.584 -0.101 0.000 1.153 498 A CA 0.825 52.846 52.037 -0.028 0.000 0.692 498 A CB -0.278 18.720 19.000 -0.003 0.000 0.799 498 A HN 0.378 nan 8.150 nan 0.000 0.458 499 R N -2.268 118.082 120.500 -0.249 0.000 2.638 499 R HA 0.469 4.844 4.340 0.058 0.000 0.261 499 R C -0.956 174.673 176.300 -1.119 0.000 1.515 499 R CA -0.097 55.665 56.100 -0.563 0.000 1.623 499 R CB -0.050 29.902 30.300 -0.580 0.000 1.347 499 R HN 0.141 nan 8.270 nan 0.000 0.705 500 F N -1.873 117.869 119.950 -0.346 0.000 2.628 500 F HA 0.108 4.670 4.527 0.058 0.000 0.426 500 F C -0.122 175.575 175.800 -0.170 0.000 0.863 500 F CA -0.538 57.245 58.000 -0.361 0.000 0.867 500 F CB 0.096 38.846 39.000 -0.417 0.000 1.235 500 F HN 0.201 nan 8.300 nan 0.000 0.569 501 D N 0.637 121.068 120.400 0.053 0.000 2.181 501 D HA 0.459 5.134 4.640 0.058 0.000 0.248 501 D C 1.035 177.347 176.300 0.021 0.000 1.020 501 D CA 1.141 55.162 54.000 0.035 0.000 0.891 501 D CB 2.000 42.815 40.800 0.026 0.000 1.187 501 D HN 0.353 nan 8.370 nan 0.000 0.443 502 G N 2.477 111.290 108.800 0.022 0.000 2.614 502 G HA2 -0.372 3.623 3.960 0.058 0.000 0.303 502 G HA3 -0.372 3.623 3.960 0.058 0.000 0.303 502 G C 1.106 176.024 174.900 0.030 0.000 1.270 502 G CA 1.647 46.758 45.100 0.019 0.000 0.988 502 G HN 0.984 nan 8.290 nan 0.000 0.551 503 A N -0.978 121.857 122.820 0.024 0.000 1.859 503 A HA -0.076 4.279 4.320 0.058 0.000 0.217 503 A C 2.202 179.834 177.584 0.080 0.000 1.198 503 A CA 2.904 54.964 52.037 0.039 0.000 0.629 503 A CB -0.861 18.142 19.000 0.006 0.000 0.830 503 A HN 0.939 nan 8.150 nan 0.000 0.446 504 E N -0.327 119.903 120.200 0.049 0.000 2.130 504 E HA -0.096 4.289 4.350 0.058 0.000 0.196 504 E C 2.055 178.733 176.600 0.129 0.000 0.998 504 E CA 1.306 57.754 56.400 0.080 0.000 0.806 504 E CB -0.678 29.015 29.700 -0.012 0.000 0.738 504 E HN 0.602 nan 8.360 nan 0.000 0.459 505 G N -0.089 108.755 108.800 0.073 0.000 2.453 505 G HA2 -0.277 3.718 3.960 0.058 0.000 0.215 505 G HA3 -0.277 3.718 3.960 0.058 0.000 0.215 505 G C 1.740 176.725 174.900 0.143 0.000 1.201 505 G CA 0.950 46.110 45.100 0.101 0.000 0.784 505 G HN 0.264 nan 8.290 nan 0.000 0.545 506 S N -0.490 115.270 115.700 0.101 0.000 2.387 506 S HA -0.160 4.345 4.470 0.058 0.000 0.230 506 S C 1.754 176.428 174.600 0.124 0.000 1.035 506 S CA 1.335 59.578 58.200 0.072 0.000 1.014 506 S CB -0.359 62.876 63.200 0.059 0.000 0.836 506 S HN 0.653 nan 8.310 nan 0.000 0.466 507 W N 0.962 122.263 121.300 0.002 0.000 2.407 507 W HA -0.113 4.581 4.660 0.057 0.000 0.305 507 W C 1.856 178.381 176.519 0.010 0.000 1.196 507 W CA 0.644 57.987 57.345 -0.002 0.000 1.311 507 W CB -0.583 28.876 29.460 -0.001 0.000 1.135 507 W HN 0.343 nan 8.180 nan 0.000 0.514 508 F N 2.243 122.145 119.950 -0.081 0.000 2.269 508 F HA -0.230 4.332 4.527 0.058 0.000 0.301 508 F C 2.719 178.393 175.800 -0.211 0.000 1.082 508 F CA 2.444 60.306 58.000 -0.232 0.000 1.360 508 F CB -0.623 38.252 39.000 -0.207 0.000 1.041 508 F HN -0.011 nan 8.300 nan 0.000 0.512 509 Q N 0.437 120.218 119.800 -0.031 0.000 2.049 509 Q HA -0.229 4.146 4.340 0.058 0.000 0.198 509 Q C 2.412 178.266 176.000 -0.243 0.000 0.971 509 Q CA 1.597 57.332 55.803 -0.114 0.000 0.833 509 Q CB -0.210 28.469 28.738 -0.098 0.000 0.896 509 Q HN 0.442 nan 8.270 nan 0.000 0.434 510 K N 0.087 120.333 120.400 -0.256 0.000 2.063 510 K HA -0.165 4.189 4.320 0.058 0.000 0.208 510 K C 2.006 178.391 176.600 -0.358 0.000 1.048 510 K CA 1.310 57.435 56.287 -0.270 0.000 0.928 510 K CB -0.005 32.356 32.500 -0.232 0.000 0.713 510 K HN 0.201 nan 8.250 nan 0.000 0.442 511 I N 0.560 120.788 120.570 -0.570 0.000 2.193 511 I HA -0.196 4.009 4.170 0.058 0.000 0.240 511 I C 2.493 178.390 176.117 -0.366 0.000 1.084 511 I CA 1.079 62.051 61.300 -0.547 0.000 1.365 511 I CB -1.345 36.208 38.000 -0.745 0.000 1.064 511 I HN 0.222 nan 8.210 nan 0.000 0.410 512 S N 0.463 115.861 115.700 -0.503 0.000 2.365 512 S HA -0.234 4.271 4.470 0.058 0.000 0.225 512 S C 2.382 176.914 174.600 -0.114 0.000 1.039 512 S CA 2.223 60.202 58.200 -0.368 0.000 1.033 512 S CB -0.320 62.503 63.200 -0.628 0.000 0.887 512 S HN 0.541 nan 8.310 nan 0.000 0.447 513 S N 1.001 116.631 115.700 -0.116 0.000 2.359 513 S HA -0.202 4.302 4.470 0.058 0.000 0.223 513 S C 2.040 176.636 174.600 -0.007 0.000 1.039 513 S CA 1.658 59.847 58.200 -0.017 0.000 1.042 513 S CB -0.541 62.665 63.200 0.011 0.000 0.915 513 S HN 0.562 nan 8.310 nan 0.000 0.439 514 R N -0.961 119.512 120.500 -0.046 0.000 2.112 514 R HA -0.150 4.225 4.340 0.058 0.000 0.242 514 R C 2.208 178.513 176.300 0.008 0.000 1.137 514 R CA 2.207 58.285 56.100 -0.037 0.000 0.944 514 R CB -0.688 29.575 30.300 -0.063 0.000 0.857 514 R HN 0.602 nan 8.270 nan 0.000 0.435 515 F N 0.329 120.231 119.950 -0.081 0.000 2.031 515 F HA -0.278 4.281 4.527 0.053 0.000 0.295 515 F C 2.454 178.245 175.800 -0.015 0.000 1.133 515 F CA 1.680 59.658 58.000 -0.036 0.000 1.188 515 F CB -0.426 38.559 39.000 -0.026 0.000 0.974 515 F HN 0.075 nan 8.300 nan 0.000 0.473 516 C N 0.419 119.891 119.300 0.287 0.000 2.410 516 C HA -0.165 4.330 4.460 0.058 0.000 0.281 516 C C 3.062 178.081 174.990 0.049 0.000 1.318 516 C CA 1.390 60.528 59.018 0.200 0.000 1.776 516 C CB -1.751 26.085 27.740 0.161 0.000 1.942 516 C HN 0.699 nan 8.230 nan 0.000 0.508 517 S N 0.102 115.803 115.700 0.002 0.000 2.461 517 S HA -0.007 4.497 4.470 0.058 0.000 0.228 517 S C 1.520 176.078 174.600 -0.070 0.000 1.005 517 S CA 0.535 58.718 58.200 -0.029 0.000 0.942 517 S CB -0.404 62.775 63.200 -0.035 0.000 0.776 517 S HN 0.660 nan 8.310 nan 0.000 0.514 518 R N 1.125 121.554 120.500 -0.118 0.000 2.449 518 R HA 0.236 4.611 4.340 0.058 0.000 0.262 518 R C 2.037 178.279 176.300 -0.096 0.000 1.006 518 R CA -0.041 55.986 56.100 -0.122 0.000 1.104 518 R CB -0.088 30.108 30.300 -0.174 0.000 1.206 518 R HN 0.625 nan 8.270 nan 0.000 0.538 519 Q N -0.114 119.640 119.800 -0.077 0.000 2.083 519 Q HA -0.103 4.271 4.340 0.058 0.000 0.198 519 Q C 1.198 177.180 176.000 -0.030 0.000 0.969 519 Q CA 1.564 57.329 55.803 -0.063 0.000 0.838 519 Q CB 0.195 28.938 28.738 0.008 0.000 0.900 519 Q HN 0.181 nan 8.270 nan 0.000 0.436 520 S N 0.442 116.143 115.700 0.002 0.000 2.368 520 S HA -0.132 4.373 4.470 0.058 0.000 0.225 520 S C 1.405 176.018 174.600 0.021 0.000 1.030 520 S CA 1.198 59.406 58.200 0.012 0.000 0.999 520 S CB -0.452 62.762 63.200 0.023 0.000 0.844 520 S HN 0.469 nan 8.310 nan 0.000 0.459 521 F N 2.575 122.445 119.950 -0.133 0.000 2.075 521 F HA -0.106 4.456 4.527 0.058 0.000 0.297 521 F C 2.396 178.078 175.800 -0.196 0.000 1.113 521 F CA 1.108 59.015 58.000 -0.156 0.000 1.218 521 F CB -0.976 37.920 39.000 -0.174 0.000 0.984 521 F HN 0.169 nan 8.300 nan 0.000 0.472 522 A N 0.621 123.343 122.820 -0.162 0.000 1.892 522 A HA -0.203 4.152 4.320 0.058 0.000 0.218 522 A C 2.331 179.747 177.584 -0.280 0.000 1.188 522 A CA 2.154 53.986 52.037 -0.341 0.000 0.631 522 A CB -1.315 17.483 19.000 -0.337 0.000 0.822 522 A HN 0.515 nan 8.150 nan 0.000 0.447 523 L N -1.348 119.778 121.223 -0.162 0.000 2.027 523 L HA -0.183 4.192 4.340 0.058 0.000 0.206 523 L C 2.679 179.477 176.870 -0.120 0.000 1.074 523 L CA 1.824 56.602 54.840 -0.103 0.000 0.745 523 L CB -0.504 41.524 42.059 -0.052 0.000 0.898 523 L HN 0.509 nan 8.230 nan 0.000 0.433 524 E N -0.683 119.427 120.200 -0.150 0.000 2.110 524 E HA -0.226 4.159 4.350 0.058 0.000 0.193 524 E C 2.298 178.777 176.600 -0.200 0.000 0.988 524 E CA 0.944 57.257 56.400 -0.145 0.000 0.804 524 E CB 0.225 29.849 29.700 -0.127 0.000 0.745 524 E HN 0.409 nan 8.360 nan 0.000 0.458 525 Q N 0.004 119.586 119.800 -0.363 0.000 2.062 525 Q HA -0.086 4.288 4.340 0.058 0.000 0.196 525 Q C 2.465 178.369 176.000 -0.159 0.000 0.967 525 Q CA 0.808 56.391 55.803 -0.366 0.000 0.832 525 Q CB -0.252 28.064 28.738 -0.703 0.000 0.899 525 Q HN 0.368 nan 8.270 nan 0.000 0.442 526 L N 0.946 122.080 121.223 -0.148 0.000 2.017 526 L HA -0.183 4.192 4.340 0.058 0.000 0.208 526 L C 2.674 179.648 176.870 0.174 0.000 1.073 526 L CA 1.364 56.261 54.840 0.095 0.000 0.745 526 L CB -0.477 41.648 42.059 0.110 0.000 0.894 526 L HN 0.221 nan 8.230 nan 0.000 0.432 527 K N 0.497 120.933 120.400 0.060 0.000 2.057 527 K HA -0.204 4.150 4.320 0.058 0.000 0.207 527 K C 2.120 178.762 176.600 0.069 0.000 1.049 527 K CA 1.424 57.749 56.287 0.064 0.000 0.931 527 K CB -0.098 32.412 32.500 0.016 0.000 0.714 527 K HN 0.256 nan 8.250 nan 0.000 0.440 528 A N 1.370 124.206 122.820 0.027 0.000 1.877 528 A HA -0.199 4.156 4.320 0.058 0.000 0.216 528 A C 2.060 179.671 177.584 0.045 0.000 1.186 528 A CA 1.967 54.015 52.037 0.018 0.000 0.620 528 A CB -0.492 18.497 19.000 -0.018 0.000 0.822 528 A HN 0.347 nan 8.150 nan 0.000 0.443 529 K N -0.291 120.140 120.400 0.053 0.000 2.057 529 K HA -0.152 4.202 4.320 0.058 0.000 0.206 529 K C 2.211 178.931 176.600 0.201 0.000 1.050 529 K CA 1.847 58.126 56.287 -0.013 0.000 0.935 529 K CB -0.292 32.014 32.500 -0.324 0.000 0.715 529 K HN 0.574 nan 8.250 nan 0.000 0.439 530 Q N -0.164 119.881 119.800 0.408 0.000 2.291 530 Q HA -0.084 4.290 4.340 0.058 0.000 0.205 530 Q C 1.374 177.480 176.000 0.176 0.000 0.970 530 Q CA 1.183 57.224 55.803 0.396 0.000 0.876 530 Q CB 0.169 29.062 28.738 0.259 0.000 0.935 530 Q HN 0.243 nan 8.270 nan 0.000 0.455 531 R N -0.752 119.822 120.500 0.123 0.000 2.300 531 R HA 0.065 4.440 4.340 0.058 0.000 0.199 531 R C 1.763 178.099 176.300 0.060 0.000 0.920 531 R CA 0.448 56.591 56.100 0.072 0.000 1.046 531 R CB 0.311 30.640 30.300 0.049 0.000 0.984 531 R HN 0.024 nan 8.270 nan 0.000 0.493 532 K N 0.436 120.877 120.400 0.067 0.000 2.403 532 K HA -0.012 4.343 4.320 0.058 0.000 0.199 532 K C -0.455 176.179 176.600 0.056 0.000 1.199 532 K CA 0.298 56.612 56.287 0.045 0.000 0.924 532 K CB 0.711 33.224 32.500 0.022 0.000 1.137 532 K HN -0.100 nan 8.250 nan 0.000 0.510 533 D N 1.602 122.054 120.400 0.087 0.000 2.454 533 D HA 0.209 4.884 4.640 0.058 0.000 0.225 533 D C -2.021 174.373 176.300 0.157 0.000 1.081 533 D CA -2.509 51.559 54.000 0.112 0.000 0.864 533 D CB 1.872 42.740 40.800 0.112 0.000 1.040 533 D HN -0.087 nan 8.370 nan 0.000 0.517 534 P HA -0.204 nan 4.420 nan 0.000 0.216 534 P C 1.312 178.699 177.300 0.144 0.000 1.154 534 P CA 1.084 64.247 63.100 0.105 0.000 0.865 534 P CB 0.229 31.974 31.700 0.076 0.000 0.789 535 R N -1.892 118.727 120.500 0.197 0.000 2.105 535 R HA -0.163 4.212 4.340 0.058 0.000 0.239 535 R C 2.167 178.691 176.300 0.375 0.000 1.135 535 R CA 1.284 57.552 56.100 0.280 0.000 0.967 535 R CB -0.863 29.617 30.300 0.299 0.000 0.861 535 R HN 0.088 nan 8.270 nan 0.000 0.442 536 F N 0.246 120.275 119.950 0.132 0.000 2.084 536 F HA -0.239 4.322 4.527 0.057 0.000 0.296 536 F C 2.335 178.110 175.800 -0.041 0.000 1.111 536 F CA 1.363 59.217 58.000 -0.243 0.000 1.224 536 F CB -1.036 37.755 39.000 -0.348 0.000 0.991 536 F HN 0.110 nan 8.300 nan 0.000 0.471 537 C N 0.615 119.909 119.300 -0.010 0.000 2.413 537 C HA -0.138 4.357 4.460 0.058 0.000 0.276 537 C C 3.095 178.021 174.990 -0.107 0.000 1.248 537 C CA 1.543 60.492 59.018 -0.114 0.000 1.742 537 C CB -1.820 25.920 27.740 -0.000 0.000 2.017 537 C HN 0.594 nan 8.230 nan 0.000 0.481 538 A N -0.778 122.040 122.820 -0.002 0.000 1.972 538 A HA -0.108 4.246 4.320 0.058 0.000 0.219 538 A C 1.945 179.529 177.584 0.001 0.000 1.169 538 A CA 1.728 53.774 52.037 0.014 0.000 0.635 538 A CB -0.935 18.107 19.000 0.071 0.000 0.810 538 A HN 0.712 nan 8.150 nan 0.000 0.446 539 F N 0.855 120.723 119.950 -0.137 0.000 2.075 539 F HA -0.150 4.343 4.527 -0.056 0.000 0.297 539 F C 2.183 177.847 175.800 -0.227 0.000 1.113 539 F CA 2.076 59.982 58.000 -0.156 0.000 1.218 539 F CB -0.610 38.286 39.000 -0.175 0.000 0.984 539 F HN 0.016 nan 8.300 nan 0.000 0.472 540 V N 0.720 120.261 119.914 -0.620 0.000 2.295 540 V HA -0.349 3.806 4.120 0.058 0.000 0.246 540 V C 2.496 178.397 176.094 -0.321 0.000 1.049 540 V CA 2.342 64.320 62.300 -0.536 0.000 1.024 540 V CB -1.008 30.568 31.823 -0.412 0.000 0.648 540 V HN 0.491 nan 8.190 nan 0.000 0.447 541 Q N -0.393 119.268 119.800 -0.232 0.000 2.135 541 Q HA -0.278 4.097 4.340 0.058 0.000 0.204 541 Q C 2.336 178.245 176.000 -0.153 0.000 0.981 541 Q CA 2.155 57.873 55.803 -0.142 0.000 0.856 541 Q CB -0.087 28.594 28.738 -0.095 0.000 0.902 541 Q HN 0.758 nan 8.270 nan 0.000 0.425 542 E N -0.694 119.386 120.200 -0.200 0.000 2.047 542 E HA -0.185 4.200 4.350 0.058 0.000 0.191 542 E C 1.849 178.286 176.600 -0.271 0.000 0.987 542 E CA 0.871 57.161 56.400 -0.183 0.000 0.799 542 E CB -0.139 29.478 29.700 -0.138 0.000 0.752 542 E HN 0.451 nan 8.360 nan 0.000 0.449 543 A N 1.115 123.636 122.820 -0.498 0.000 1.940 543 A HA -0.247 4.108 4.320 0.058 0.000 0.219 543 A C 1.898 179.276 177.584 -0.344 0.000 1.176 543 A CA 1.768 53.420 52.037 -0.641 0.000 0.631 543 A CB -0.529 17.706 19.000 -1.275 0.000 0.814 543 A HN 0.321 nan 8.150 nan 0.000 0.446 544 E N -0.054 120.051 120.200 -0.159 0.000 2.208 544 E HA -0.109 4.276 4.350 0.058 0.000 0.193 544 E C 2.134 178.711 176.600 -0.039 0.000 0.988 544 E CA 1.059 57.455 56.400 -0.006 0.000 0.828 544 E CB -0.097 29.621 29.700 0.031 0.000 0.763 544 E HN 0.804 nan 8.360 nan 0.000 0.478 545 S N 0.550 116.206 115.700 -0.074 0.000 2.561 545 S HA 0.003 4.508 4.470 0.058 0.000 0.225 545 S C 0.847 175.417 174.600 -0.050 0.000 0.977 545 S CA -0.122 58.046 58.200 -0.053 0.000 0.926 545 S CB -0.088 63.078 63.200 -0.057 0.000 0.769 545 S HN 0.046 nan 8.310 nan 0.000 0.533 546 R N 1.949 122.407 120.500 -0.071 0.000 2.641 546 R HA 0.225 4.599 4.340 0.058 0.000 0.269 546 R C -1.668 174.612 176.300 -0.034 0.000 1.074 546 R CA -1.506 54.556 56.100 -0.063 0.000 1.133 546 R CB -0.238 30.002 30.300 -0.101 0.000 1.029 546 R HN 0.196 nan 8.270 nan 0.000 0.488 547 P HA -0.059 nan 4.420 nan 0.000 0.227 547 P C 0.849 178.146 177.300 -0.003 0.000 1.161 547 P CA 0.990 64.084 63.100 -0.011 0.000 0.788 547 P CB 0.194 31.889 31.700 -0.009 0.000 0.822 548 R N -0.971 119.526 120.500 -0.006 0.000 2.316 548 R HA 0.026 4.401 4.340 0.058 0.000 0.202 548 R C 1.572 177.885 176.300 0.021 0.000 1.029 548 R CA 0.483 56.587 56.100 0.006 0.000 1.018 548 R CB -0.570 29.733 30.300 0.004 0.000 0.888 548 R HN 0.148 nan 8.270 nan 0.000 0.471 549 C N 1.359 120.671 119.300 0.019 0.000 2.906 549 C HA 0.209 4.703 4.460 0.058 0.000 0.274 549 C C 0.389 175.400 174.990 0.036 0.000 1.257 549 C CA -0.722 58.326 59.018 0.050 0.000 1.695 549 C CB -0.989 26.789 27.740 0.064 0.000 1.958 549 C HN 0.383 nan 8.230 nan 0.000 0.619 550 R N 1.159 121.670 120.500 0.019 0.000 2.500 550 R HA -0.045 4.329 4.340 0.058 0.000 0.281 550 R C 1.052 177.363 176.300 0.017 0.000 0.953 550 R CA 0.978 57.086 56.100 0.014 0.000 1.108 550 R CB -0.139 30.167 30.300 0.010 0.000 0.901 550 R HN 0.534 nan 8.270 nan 0.000 0.410 551 R N 0.430 120.938 120.500 0.014 0.000 3.884 551 R HA -0.200 4.175 4.340 0.058 0.000 0.464 551 R C -1.123 175.185 176.300 0.013 0.000 0.963 551 R CA 1.630 57.738 56.100 0.012 0.000 1.408 551 R CB -1.055 29.252 30.300 0.012 0.000 2.054 551 R HN 0.711 nan 8.270 nan 0.000 0.522 552 L N 1.400 122.635 121.223 0.020 0.000 2.346 552 L HA 0.515 4.890 4.340 0.058 0.000 0.276 552 L C -0.116 176.763 176.870 0.015 0.000 1.006 552 L CA -0.706 54.144 54.840 0.018 0.000 0.817 552 L CB 2.024 44.102 42.059 0.032 0.000 1.272 552 L HN 0.116 nan 8.230 nan 0.000 0.421 553 Q N 1.128 120.919 119.800 -0.016 0.000 2.413 553 Q HA 0.264 4.639 4.340 0.058 0.000 0.276 553 Q C 0.302 176.227 176.000 -0.124 0.000 1.099 553 Q CA -0.853 54.925 55.803 -0.041 0.000 0.814 553 Q CB 3.039 31.759 28.738 -0.030 0.000 1.379 553 Q HN 0.524 nan 8.270 nan 0.000 0.436 554 L N 3.041 124.125 121.223 -0.232 0.000 2.056 554 L HA -0.168 4.206 4.340 0.058 0.000 0.207 554 L C 2.017 178.771 176.870 -0.193 0.000 1.078 554 L CA 2.079 56.655 54.840 -0.439 0.000 0.749 554 L CB -0.308 41.354 42.059 -0.663 0.000 0.901 554 L HN 0.685 nan 8.230 nan 0.000 0.433 555 K N -1.845 118.491 120.400 -0.107 0.000 2.362 555 K HA -0.118 4.237 4.320 0.058 0.000 0.200 555 K C 0.884 177.468 176.600 -0.026 0.000 1.046 555 K CA 1.555 57.814 56.287 -0.047 0.000 0.952 555 K CB -0.254 32.229 32.500 -0.029 0.000 0.753 555 K HN 0.307 nan 8.250 nan 0.000 0.466 556 D N 0.551 120.931 120.400 -0.033 0.000 2.355 556 D HA 0.090 4.765 4.640 0.058 0.000 0.206 556 D C 1.759 178.061 176.300 0.004 0.000 1.010 556 D CA 0.595 54.590 54.000 -0.009 0.000 0.875 556 D CB 0.100 40.895 40.800 -0.009 0.000 0.966 556 D HN 0.234 nan 8.370 nan 0.000 0.512 557 M N 0.186 119.777 119.600 -0.015 0.000 2.254 557 M HA -0.066 4.448 4.480 0.058 0.000 0.265 557 M C 1.719 178.067 176.300 0.080 0.000 1.066 557 M CA 0.760 56.062 55.300 0.004 0.000 1.123 557 M CB 0.162 32.737 32.600 -0.041 0.000 1.388 557 M HN -0.019 nan 8.290 nan 0.000 0.425 558 I N 0.805 121.441 120.570 0.109 0.000 2.179 558 I HA -0.163 4.041 4.170 0.058 0.000 0.242 558 I C -0.529 175.728 176.117 0.233 0.000 1.088 558 I CA 1.682 63.111 61.300 0.216 0.000 1.357 558 I CB -2.719 35.353 38.000 0.121 0.000 1.051 558 I HN 0.177 nan 8.210 nan 0.000 0.409 559 P HA 0.041 nan 4.420 nan 0.000 0.249 559 P C 1.360 178.733 177.300 0.122 0.000 1.229 559 P CA 0.725 63.899 63.100 0.124 0.000 0.788 559 P CB -0.330 31.411 31.700 0.069 0.000 1.072 560 T N 0.176 114.801 114.554 0.118 0.000 2.759 560 T HA -0.188 4.197 4.350 0.058 0.000 0.269 560 T C 1.742 176.523 174.700 0.134 0.000 1.042 560 T CA 1.680 63.843 62.100 0.106 0.000 1.140 560 T CB -0.499 68.433 68.868 0.107 0.000 0.864 560 T HN 0.186 nan 8.240 nan 0.000 0.455 561 E N 0.965 121.259 120.200 0.157 0.000 2.085 561 E HA -0.153 4.232 4.350 0.058 0.000 0.194 561 E C 2.063 178.734 176.600 0.118 0.000 0.994 561 E CA 1.051 57.536 56.400 0.142 0.000 0.801 561 E CB -0.402 29.323 29.700 0.042 0.000 0.743 561 E HN 0.349 nan 8.360 nan 0.000 0.453 562 M N 0.514 120.192 119.600 0.130 0.000 2.065 562 M HA -0.231 4.283 4.480 0.058 0.000 0.259 562 M C 1.975 178.302 176.300 0.045 0.000 1.069 562 M CA 1.956 57.312 55.300 0.094 0.000 1.110 562 M CB -0.430 32.224 32.600 0.089 0.000 1.328 562 M HN 0.146 nan 8.290 nan 0.000 0.405 563 Q N -0.864 118.951 119.800 0.026 0.000 2.061 563 Q HA -0.251 4.124 4.340 0.058 0.000 0.204 563 Q C 2.274 178.219 176.000 -0.092 0.000 0.984 563 Q CA 2.108 57.900 55.803 -0.019 0.000 0.846 563 Q CB -0.404 28.328 28.738 -0.010 0.000 0.902 563 Q HN 0.448 nan 8.270 nan 0.000 0.421 564 R N 0.811 121.218 120.500 -0.153 0.000 2.103 564 R HA -0.134 4.241 4.340 0.058 0.000 0.242 564 R C 1.954 178.030 176.300 -0.373 0.000 1.142 564 R CA 1.329 57.199 56.100 -0.383 0.000 0.960 564 R CB -0.390 29.536 30.300 -0.624 0.000 0.858 564 R HN 0.256 nan 8.270 nan 0.000 0.439 565 L N -0.285 120.901 121.223 -0.062 0.000 2.093 565 L HA -0.137 4.238 4.340 0.058 0.000 0.208 565 L C 2.217 179.119 176.870 0.053 0.000 1.085 565 L CA 1.869 56.789 54.840 0.132 0.000 0.755 565 L CB -0.850 41.333 42.059 0.208 0.000 0.904 565 L HN 0.462 nan 8.230 nan 0.000 0.435 566 T N -3.547 111.001 114.554 -0.010 0.000 2.995 566 T HA -0.119 4.265 4.350 0.058 0.000 0.269 566 T C 1.790 176.459 174.700 -0.053 0.000 1.091 566 T CA 0.582 62.674 62.100 -0.013 0.000 1.128 566 T CB -0.072 68.789 68.868 -0.011 0.000 0.891 566 T HN 0.254 nan 8.240 nan 0.000 0.492 567 K N -0.163 120.158 120.400 -0.132 0.000 2.167 567 K HA 0.040 4.395 4.320 0.058 0.000 0.203 567 K C 1.919 178.453 176.600 -0.109 0.000 1.052 567 K CA 0.755 56.956 56.287 -0.144 0.000 0.956 567 K CB -0.269 32.116 32.500 -0.191 0.000 0.735 567 K HN 0.342 nan 8.250 nan 0.000 0.451 568 Y N 0.884 121.160 120.300 -0.040 0.000 2.081 568 Y HA -0.181 4.403 4.550 0.057 0.000 0.280 568 Y C -0.732 175.080 175.900 -0.147 0.000 1.163 568 Y CA 1.192 59.228 58.100 -0.106 0.000 1.135 568 Y CB -1.684 36.646 38.460 -0.217 0.000 0.970 568 Y HN 0.167 nan 8.280 nan 0.000 0.498 569 P HA -0.103 nan 4.420 nan 0.000 0.222 569 P C 1.717 179.004 177.300 -0.021 0.000 1.153 569 P CA 0.922 64.002 63.100 -0.033 0.000 0.798 569 P CB 0.013 31.695 31.700 -0.029 0.000 0.796 570 L N -1.307 119.908 121.223 -0.014 0.000 2.046 570 L HA -0.132 4.243 4.340 0.058 0.000 0.208 570 L C 2.076 178.940 176.870 -0.010 0.000 1.077 570 L CA 1.856 56.686 54.840 -0.017 0.000 0.747 570 L CB -1.256 40.790 42.059 -0.022 0.000 0.896 570 L HN -0.101 nan 8.230 nan 0.000 0.432 571 L N -1.837 119.388 121.223 0.004 0.000 2.249 571 L HA -0.038 4.336 4.340 0.058 0.000 0.207 571 L C 2.118 179.000 176.870 0.020 0.000 1.090 571 L CA 1.039 55.890 54.840 0.018 0.000 0.802 571 L CB -0.328 41.760 42.059 0.048 0.000 0.947 571 L HN 0.144 nan 8.230 nan 0.000 0.453 572 L N -1.163 120.067 121.223 0.012 0.000 2.156 572 L HA -0.171 4.204 4.340 0.058 0.000 0.208 572 L C 2.478 179.336 176.870 -0.020 0.000 1.095 572 L CA 0.964 55.799 54.840 -0.008 0.000 0.770 572 L CB -0.507 41.518 42.059 -0.057 0.000 0.914 572 L HN 0.411 nan 8.230 nan 0.000 0.439 573 Q N -0.056 119.729 119.800 -0.025 0.000 2.061 573 Q HA -0.248 4.126 4.340 0.058 0.000 0.204 573 Q C 2.390 178.378 176.000 -0.020 0.000 0.984 573 Q CA 2.220 58.008 55.803 -0.025 0.000 0.846 573 Q CB -0.021 28.703 28.738 -0.024 0.000 0.902 573 Q HN 0.316 nan 8.270 nan 0.000 0.421 574 S N -0.015 115.674 115.700 -0.018 0.000 2.359 574 S HA -0.163 4.342 4.470 0.058 0.000 0.224 574 S C 1.876 176.462 174.600 -0.025 0.000 1.035 574 S CA 1.433 59.621 58.200 -0.020 0.000 1.018 574 S CB -0.331 62.858 63.200 -0.019 0.000 0.876 574 S HN 0.443 nan 8.310 nan 0.000 0.448 575 I N 1.028 121.584 120.570 -0.023 0.000 2.127 575 I HA -0.147 4.057 4.170 0.058 0.000 0.241 575 I C 2.645 178.747 176.117 -0.026 0.000 1.075 575 I CA 1.099 62.382 61.300 -0.028 0.000 1.334 575 I CB -1.139 36.849 38.000 -0.018 0.000 1.040 575 I HN 0.434 nan 8.210 nan 0.000 0.405 576 G N 0.293 109.081 108.800 -0.020 0.000 2.672 576 G HA2 -0.366 3.628 3.960 0.058 0.000 0.218 576 G HA3 -0.366 3.628 3.960 0.058 0.000 0.218 576 G C 1.431 176.319 174.900 -0.019 0.000 1.238 576 G CA 1.042 46.131 45.100 -0.018 0.000 0.791 576 G HN 0.435 nan 8.290 nan 0.000 0.606 577 Q N -0.111 119.678 119.800 -0.019 0.000 2.404 577 Q HA -0.125 4.249 4.340 0.058 0.000 0.214 577 Q C 1.445 177.434 176.000 -0.018 0.000 0.992 577 Q CA 1.346 57.139 55.803 -0.017 0.000 0.899 577 Q CB -0.027 28.701 28.738 -0.017 0.000 0.921 577 Q HN 0.464 nan 8.270 nan 0.000 0.453 578 N N -1.132 117.554 118.700 -0.023 0.000 2.159 578 N HA 0.050 4.825 4.740 0.058 0.000 0.217 578 N C -0.644 174.849 175.510 -0.028 0.000 1.223 578 N CA 0.164 53.198 53.050 -0.027 0.000 0.896 578 N CB 1.144 39.609 38.487 -0.037 0.000 1.064 578 N HN -0.020 nan 8.380 nan 0.000 0.518 579 T N 2.134 116.674 114.554 -0.024 0.000 2.870 579 T HA 0.036 4.421 4.350 0.058 0.000 0.300 579 T C 1.497 176.189 174.700 -0.014 0.000 0.989 579 T CA -0.043 62.045 62.100 -0.020 0.000 1.139 579 T CB 1.450 70.308 68.868 -0.017 0.000 0.920 579 T HN 0.226 nan 8.240 nan 0.000 0.537 580 E N 2.173 122.366 120.200 -0.011 0.000 2.099 580 E HA 0.006 4.391 4.350 0.058 0.000 0.191 580 E C 0.693 177.290 176.600 -0.004 0.000 0.962 580 E CA 0.388 56.784 56.400 -0.006 0.000 0.826 580 E CB -0.269 29.428 29.700 -0.003 0.000 0.788 580 E HN 0.520 nan 8.360 nan 0.000 0.461 581 E N 3.131 123.329 120.200 -0.003 0.000 2.292 581 E HA 0.052 4.437 4.350 0.058 0.000 0.265 581 E C -1.648 174.951 176.600 -0.002 0.000 1.093 581 E CA -1.915 54.484 56.400 -0.001 0.000 0.922 581 E CB 0.838 30.539 29.700 0.001 0.000 1.001 581 E HN -0.161 nan 8.360 nan 0.000 0.444 582 P HA -0.319 nan 4.420 nan 0.000 0.217 582 P C 1.331 178.630 177.300 -0.002 0.000 0.937 582 P CA 3.192 66.291 63.100 -0.002 0.000 1.028 582 P CB -0.420 31.280 31.700 -0.001 0.000 0.735 583 T N -3.518 111.035 114.554 -0.001 0.000 2.904 583 T HA -0.127 4.258 4.350 0.058 0.000 0.267 583 T C 1.738 176.438 174.700 -0.000 0.000 1.059 583 T CA 1.433 63.532 62.100 -0.000 0.000 1.137 583 T CB -0.707 68.161 68.868 0.000 0.000 0.879 583 T HN 0.135 nan 8.240 nan 0.000 0.467 584 E N 2.247 122.447 120.200 -0.000 0.000 2.038 584 E HA -0.207 4.178 4.350 0.058 0.000 0.195 584 E C 2.423 179.022 176.600 -0.001 0.000 1.000 584 E CA 1.617 58.017 56.400 0.000 0.000 0.803 584 E CB -0.538 29.162 29.700 -0.001 0.000 0.750 584 E HN 0.584 nan 8.360 nan 0.000 0.448 585 R N 0.252 120.750 120.500 -0.004 0.000 2.083 585 R HA -0.241 4.134 4.340 0.058 0.000 0.237 585 R C 2.256 178.553 176.300 -0.006 0.000 1.137 585 R CA 1.971 58.067 56.100 -0.006 0.000 0.951 585 R CB -0.450 29.845 30.300 -0.008 0.000 0.851 585 R HN 0.245 nan 8.270 nan 0.000 0.434 586 E N 0.706 120.903 120.200 -0.004 0.000 2.187 586 E HA -0.216 4.168 4.350 0.058 0.000 0.199 586 E C 1.561 178.159 176.600 -0.004 0.000 1.004 586 E CA 1.914 58.312 56.400 -0.004 0.000 0.813 586 E CB 0.082 29.781 29.700 -0.003 0.000 0.736 586 E HN 0.392 nan 8.360 nan 0.000 0.468 587 K N -0.519 119.880 120.400 -0.001 0.000 1.967 587 K HA -0.062 4.292 4.320 0.058 0.000 0.212 587 K C 2.185 178.785 176.600 0.000 0.000 1.044 587 K CA 1.384 57.672 56.287 0.002 0.000 0.942 587 K CB -0.507 31.997 32.500 0.007 0.000 0.726 587 K HN -0.016 nan 8.250 nan 0.000 0.440 588 V N 2.316 122.231 119.914 0.001 0.000 2.277 588 V HA -0.324 3.831 4.120 0.058 0.000 0.253 588 V C 2.119 178.202 176.094 -0.018 0.000 1.067 588 V CA 1.927 64.225 62.300 -0.003 0.000 1.047 588 V CB -0.532 31.290 31.823 -0.002 0.000 0.649 588 V HN 0.379 nan 8.190 nan 0.000 0.447 589 E N -0.184 120.006 120.200 -0.016 0.000 2.114 589 E HA -0.282 4.102 4.350 0.058 0.000 0.199 589 E C 2.055 178.638 176.600 -0.027 0.000 1.008 589 E CA 2.034 58.422 56.400 -0.021 0.000 0.810 589 E CB -0.217 29.474 29.700 -0.015 0.000 0.739 589 E HN 0.760 nan 8.360 nan 0.000 0.456 590 L N -2.403 118.806 121.223 -0.022 0.000 2.298 590 L HA 0.317 4.691 4.340 0.058 0.000 0.209 590 L C 2.207 179.054 176.870 -0.038 0.000 1.084 590 L CA 1.204 56.029 54.840 -0.024 0.000 0.816 590 L CB -0.376 41.676 42.059 -0.012 0.000 0.967 590 L HN -0.099 nan 8.230 nan 0.000 0.460 591 A N 1.135 123.932 122.820 -0.039 0.000 1.892 591 A HA -0.132 4.222 4.320 0.058 0.000 0.218 591 A C 2.570 180.049 177.584 -0.175 0.000 1.188 591 A CA 2.359 54.348 52.037 -0.080 0.000 0.631 591 A CB -1.269 17.713 19.000 -0.031 0.000 0.822 591 A HN 0.621 nan 8.150 nan 0.000 0.447 592 A N -0.586 122.156 122.820 -0.130 0.000 1.978 592 A HA -0.187 4.168 4.320 0.058 0.000 0.220 592 A C 1.954 179.472 177.584 -0.109 0.000 1.170 592 A CA 2.284 54.242 52.037 -0.132 0.000 0.636 592 A CB -0.438 18.516 19.000 -0.076 0.000 0.810 592 A HN 0.599 nan 8.150 nan 0.000 0.448 593 E N -0.410 119.743 120.200 -0.077 0.000 2.107 593 E HA -0.110 4.275 4.350 0.058 0.000 0.191 593 E C 1.825 178.391 176.600 -0.056 0.000 0.982 593 E CA 1.509 57.879 56.400 -0.051 0.000 0.809 593 E CB -0.702 28.981 29.700 -0.027 0.000 0.756 593 E HN 0.586 nan 8.360 nan 0.000 0.459 594 C N -0.216 119.036 119.300 -0.081 0.000 2.429 594 C HA -0.145 4.350 4.460 0.058 0.000 0.277 594 C C 2.828 177.761 174.990 -0.095 0.000 1.262 594 C CA 0.748 59.726 59.018 -0.065 0.000 1.733 594 C CB -1.193 26.515 27.740 -0.054 0.000 2.010 594 C HN 0.582 nan 8.230 nan 0.000 0.483 595 C N 0.443 119.602 119.300 -0.235 0.000 2.429 595 C HA -0.104 4.390 4.460 0.058 0.000 0.277 595 C C 2.842 177.797 174.990 -0.058 0.000 1.262 595 C CA 0.801 59.672 59.018 -0.245 0.000 1.733 595 C CB -1.371 26.095 27.740 -0.458 0.000 2.010 595 C HN 0.587 nan 8.230 nan 0.000 0.483 596 R N 0.829 121.301 120.500 -0.047 0.000 2.103 596 R HA -0.170 4.205 4.340 0.058 0.000 0.242 596 R C 2.054 178.398 176.300 0.074 0.000 1.142 596 R CA 1.656 57.762 56.100 0.010 0.000 0.960 596 R CB -0.308 29.990 30.300 -0.004 0.000 0.858 596 R HN 0.676 nan 8.270 nan 0.000 0.439 597 E N 0.125 120.366 120.200 0.068 0.000 2.107 597 E HA -0.113 4.272 4.350 0.058 0.000 0.191 597 E C 1.980 178.665 176.600 0.141 0.000 0.982 597 E CA 0.786 57.253 56.400 0.113 0.000 0.809 597 E CB 0.015 29.754 29.700 0.066 0.000 0.756 597 E HN 0.312 nan 8.360 nan 0.000 0.459 598 I N 0.775 121.413 120.570 0.113 0.000 2.110 598 I HA -0.261 3.944 4.170 0.058 0.000 0.236 598 I C 2.432 178.659 176.117 0.183 0.000 1.068 598 I CA 0.621 62.010 61.300 0.148 0.000 1.333 598 I CB -0.192 37.916 38.000 0.180 0.000 1.054 598 I HN 0.125 nan 8.210 nan 0.000 0.402 599 L N 0.484 121.804 121.223 0.162 0.000 2.089 599 L HA -0.318 4.057 4.340 0.058 0.000 0.213 599 L C 2.647 179.630 176.870 0.187 0.000 1.079 599 L CA 2.093 57.026 54.840 0.154 0.000 0.758 599 L CB -0.919 41.206 42.059 0.110 0.000 0.891 599 L HN 0.336 nan 8.230 nan 0.000 0.433 600 H N -1.519 117.591 119.070 0.067 0.000 2.353 600 H HA -0.192 4.398 4.556 0.058 0.000 0.300 600 H C 2.268 177.627 175.328 0.051 0.000 1.090 600 H CA 2.218 58.293 56.048 0.046 0.000 1.327 600 H CB -0.340 29.444 29.762 0.037 0.000 1.383 600 H HN 0.563 nan 8.280 nan 0.000 0.508 601 H N 0.007 119.100 119.070 0.038 0.000 2.270 601 H HA -0.088 4.503 4.556 0.057 0.000 0.299 601 H C 2.373 177.697 175.328 -0.007 0.000 1.077 601 H CA 2.084 58.093 56.048 -0.064 0.000 1.294 601 H CB -0.215 29.522 29.762 -0.041 0.000 1.371 601 H HN 0.247 nan 8.280 nan 0.000 0.491 602 V N 1.882 121.918 119.914 0.202 0.000 2.392 602 V HA -0.251 3.904 4.120 0.058 0.000 0.249 602 V C 2.458 178.593 176.094 0.068 0.000 1.059 602 V CA 1.767 64.151 62.300 0.139 0.000 1.051 602 V CB -0.548 31.353 31.823 0.131 0.000 0.658 602 V HN 0.467 nan 8.190 nan 0.000 0.455 603 N N -0.115 118.637 118.700 0.086 0.000 2.104 603 N HA -0.218 4.557 4.740 0.058 0.000 0.190 603 N C 1.939 177.469 175.510 0.033 0.000 1.024 603 N CA 1.736 54.828 53.050 0.070 0.000 0.853 603 N CB -0.213 38.333 38.487 0.098 0.000 1.008 603 N HN 0.568 nan 8.380 nan 0.000 0.424 604 Q N 0.595 120.394 119.800 -0.002 0.000 2.049 604 Q HA 0.107 4.482 4.340 0.058 0.000 0.198 604 Q C 1.916 177.857 176.000 -0.099 0.000 0.971 604 Q CA 1.663 57.424 55.803 -0.070 0.000 0.833 604 Q CB -0.451 28.184 28.738 -0.171 0.000 0.896 604 Q HN 0.324 nan 8.270 nan 0.000 0.434 605 A N -0.360 122.382 122.820 -0.130 0.000 1.917 605 A HA -0.208 4.147 4.320 0.058 0.000 0.219 605 A C 2.295 179.856 177.584 -0.039 0.000 1.182 605 A CA 1.818 53.807 52.037 -0.079 0.000 0.633 605 A CB -1.166 17.833 19.000 -0.002 0.000 0.819 605 A HN 0.296 nan 8.150 nan 0.000 0.448 606 V N -0.231 119.673 119.914 -0.016 0.000 2.231 606 V HA -0.303 3.852 4.120 0.058 0.000 0.248 606 V C 2.623 178.704 176.094 -0.022 0.000 1.054 606 V CA 2.483 64.775 62.300 -0.012 0.000 1.015 606 V CB -0.667 31.162 31.823 0.008 0.000 0.638 606 V HN 0.608 nan 8.190 nan 0.000 0.444 607 R N -0.634 119.854 120.500 -0.020 0.000 2.293 607 R HA -0.153 4.222 4.340 0.058 0.000 0.219 607 R C 1.879 178.162 176.300 -0.028 0.000 1.091 607 R CA 1.167 57.256 56.100 -0.018 0.000 1.004 607 R CB -0.217 30.077 30.300 -0.010 0.000 0.865 607 R HN 0.605 nan 8.270 nan 0.000 0.469 608 D N 0.019 120.394 120.400 -0.041 0.000 2.085 608 D HA -0.155 4.520 4.640 0.058 0.000 0.199 608 D C 1.660 177.930 176.300 -0.051 0.000 0.981 608 D CA 1.098 55.070 54.000 -0.047 0.000 0.834 608 D CB -0.042 40.724 40.800 -0.056 0.000 0.992 608 D HN 0.066 nan 8.370 nan 0.000 0.457 609 M N 1.149 120.712 119.600 -0.062 0.000 2.080 609 M HA -0.157 4.358 4.480 0.058 0.000 0.260 609 M C 1.879 178.132 176.300 -0.079 0.000 1.068 609 M CA 1.522 56.771 55.300 -0.086 0.000 1.109 609 M CB -0.309 32.230 32.600 -0.101 0.000 1.342 609 M HN -0.079 nan 8.290 nan 0.000 0.405 610 E N -0.490 119.678 120.200 -0.053 0.000 2.171 610 E HA -0.238 4.147 4.350 0.058 0.000 0.197 610 E C 1.311 177.887 176.600 -0.039 0.000 0.997 610 E CA 1.693 58.070 56.400 -0.039 0.000 0.810 610 E CB 0.005 29.694 29.700 -0.018 0.000 0.738 610 E HN 0.524 nan 8.360 nan 0.000 0.467 611 D N -0.451 119.929 120.400 -0.033 0.000 2.162 611 D HA -0.068 4.607 4.640 0.058 0.000 0.205 611 D C 1.827 178.104 176.300 -0.037 0.000 0.964 611 D CA 0.336 54.325 54.000 -0.018 0.000 0.847 611 D CB -0.100 40.699 40.800 -0.002 0.000 0.988 611 D HN 0.137 nan 8.370 nan 0.000 0.480 612 L N 0.255 121.446 121.223 -0.054 0.000 2.083 612 L HA -0.077 4.298 4.340 0.058 0.000 0.209 612 L C 2.005 178.816 176.870 -0.097 0.000 1.083 612 L CA 1.106 55.907 54.840 -0.064 0.000 0.752 612 L CB -0.027 41.989 42.059 -0.072 0.000 0.899 612 L HN 0.019 nan 8.230 nan 0.000 0.433 613 L N -0.906 120.242 121.223 -0.125 0.000 2.179 613 L HA -0.128 4.247 4.340 0.058 0.000 0.208 613 L C 2.723 179.488 176.870 -0.176 0.000 1.096 613 L CA 0.870 55.617 54.840 -0.155 0.000 0.779 613 L CB -0.502 41.452 42.059 -0.175 0.000 0.922 613 L HN 0.259 nan 8.230 nan 0.000 0.443 614 R N 0.558 120.952 120.500 -0.177 0.000 2.105 614 R HA -0.175 4.200 4.340 0.058 0.000 0.239 614 R C 2.250 178.227 176.300 -0.538 0.000 1.135 614 R CA 1.388 57.295 56.100 -0.321 0.000 0.967 614 R CB -0.113 30.086 30.300 -0.169 0.000 0.861 614 R HN 0.313 nan 8.270 nan 0.000 0.442 615 L N 0.196 121.294 121.223 -0.209 0.000 2.044 615 L HA -0.111 4.263 4.340 0.058 0.000 0.205 615 L C 2.509 179.329 176.870 -0.083 0.000 1.075 615 L CA 1.212 56.022 54.840 -0.050 0.000 0.747 615 L CB -0.388 41.702 42.059 0.053 0.000 0.903 615 L HN 0.112 nan 8.230 nan 0.000 0.435 616 K N -0.093 120.249 120.400 -0.097 0.000 2.173 616 K HA -0.280 4.075 4.320 0.058 0.000 0.207 616 K C 1.613 178.161 176.600 -0.087 0.000 1.046 616 K CA 1.916 58.159 56.287 -0.072 0.000 0.929 616 K CB -0.150 32.299 32.500 -0.086 0.000 0.720 616 K HN 0.241 nan 8.250 nan 0.000 0.453 617 D N -0.734 119.550 120.400 -0.193 0.000 2.194 617 D HA -0.119 4.556 4.640 0.058 0.000 0.204 617 D C 1.408 177.621 176.300 -0.146 0.000 0.964 617 D CA 1.026 54.900 54.000 -0.210 0.000 0.846 617 D CB 0.149 40.745 40.800 -0.339 0.000 0.962 617 D HN 0.155 nan 8.370 nan 0.000 0.490 618 Y N 0.036 120.342 120.300 0.009 0.000 2.314 618 Y HA 0.066 4.651 4.550 0.059 0.000 0.294 618 Y C 2.354 178.262 175.900 0.013 0.000 1.119 618 Y CA 0.448 58.556 58.100 0.013 0.000 1.179 618 Y CB -0.986 37.490 38.460 0.027 0.000 1.025 618 Y HN -0.029 nan 8.280 nan 0.000 0.541 619 Q N 1.081 120.958 119.800 0.128 0.000 2.030 619 Q HA -0.196 4.179 4.340 0.058 0.000 0.204 619 Q C 2.312 178.347 176.000 0.059 0.000 0.986 619 Q CA 1.871 57.723 55.803 0.081 0.000 0.843 619 Q CB -0.286 28.481 28.738 0.047 0.000 0.904 619 Q HN 0.321 nan 8.270 nan 0.000 0.420 620 R N -0.658 119.865 120.500 0.038 0.000 2.103 620 R HA -0.103 4.271 4.340 0.058 0.000 0.242 620 R C 2.298 178.621 176.300 0.039 0.000 1.142 620 R CA 1.821 57.938 56.100 0.029 0.000 0.960 620 R CB -0.110 30.199 30.300 0.015 0.000 0.858 620 R HN 0.189 nan 8.270 nan 0.000 0.439 621 R N -0.248 120.289 120.500 0.061 0.000 2.236 621 R HA 0.013 4.387 4.340 0.058 0.000 0.208 621 R C 0.084 176.420 176.300 0.060 0.000 1.036 621 R CA -0.029 56.110 56.100 0.066 0.000 1.001 621 R CB -0.034 30.323 30.300 0.095 0.000 0.896 621 R HN -0.015 nan 8.270 nan 0.000 0.464 622 L N 1.391 122.653 121.223 0.065 0.000 2.506 622 L HA -0.045 4.330 4.340 0.058 0.000 0.281 622 L C -0.044 176.839 176.870 0.022 0.000 1.228 622 L CA 0.905 55.773 54.840 0.048 0.000 0.850 622 L CB 0.343 42.433 42.059 0.051 0.000 1.110 622 L HN -0.051 nan 8.230 nan 0.000 0.496 623 D N 2.741 123.145 120.400 0.007 0.000 2.462 623 D HA 0.269 4.944 4.640 0.058 0.000 0.245 623 D C 0.075 176.350 176.300 -0.042 0.000 1.122 623 D CA -0.255 53.726 54.000 -0.031 0.000 0.864 623 D CB 0.722 41.485 40.800 -0.063 0.000 1.098 623 D HN 0.392 nan 8.370 nan 0.000 0.541 624 L N 2.508 123.712 121.223 -0.032 0.000 2.700 624 L HA 0.087 4.462 4.340 0.058 0.000 0.234 624 L C 2.058 178.908 176.870 -0.033 0.000 1.156 624 L CA -0.044 54.791 54.840 -0.008 0.000 0.946 624 L CB 0.016 42.087 42.059 0.020 0.000 1.216 624 L HN 0.295 nan 8.230 nan 0.000 0.493 625 S N -1.889 113.744 115.700 -0.112 0.000 2.447 625 S HA -0.175 4.330 4.470 0.058 0.000 0.233 625 S C 1.599 176.137 174.600 -0.103 0.000 1.006 625 S CA 0.911 59.031 58.200 -0.132 0.000 0.957 625 S CB -0.415 62.666 63.200 -0.198 0.000 0.773 625 S HN 0.561 nan 8.310 nan 0.000 0.507 626 H N 0.244 119.317 119.070 0.006 0.000 2.384 626 H HA 0.226 4.817 4.556 0.058 0.000 0.300 626 H C 1.853 177.184 175.328 0.005 0.000 1.057 626 H CA 0.904 56.950 56.048 -0.003 0.000 1.370 626 H CB -0.097 29.655 29.762 -0.016 0.000 1.417 626 H HN 0.192 nan 8.280 nan 0.000 0.527 627 L N 0.876 122.179 121.223 0.133 0.000 2.012 627 L HA -0.176 4.198 4.340 0.058 0.000 0.210 627 L C 2.343 179.256 176.870 0.072 0.000 1.073 627 L CA 1.540 56.440 54.840 0.101 0.000 0.748 627 L CB -0.505 41.619 42.059 0.109 0.000 0.891 627 L HN 0.171 nan 8.230 nan 0.000 0.431 628 R N -1.084 119.447 120.500 0.051 0.000 2.083 628 R HA -0.180 4.195 4.340 0.058 0.000 0.237 628 R C 1.899 178.217 176.300 0.030 0.000 1.137 628 R CA 1.207 57.326 56.100 0.032 0.000 0.951 628 R CB -0.337 29.973 30.300 0.016 0.000 0.851 628 R HN 0.410 nan 8.270 nan 0.000 0.434 629 Q N 0.729 120.554 119.800 0.043 0.000 2.329 629 Q HA 0.046 4.421 4.340 0.058 0.000 0.208 629 Q C -0.487 175.533 176.000 0.033 0.000 0.934 629 Q CA 0.096 55.923 55.803 0.040 0.000 0.951 629 Q CB 0.366 29.139 28.738 0.058 0.000 1.017 629 Q HN 0.016 nan 8.270 nan 0.000 0.490 630 S N -0.588 115.130 115.700 0.031 0.000 2.475 630 S HA 0.266 4.771 4.470 0.058 0.000 0.298 630 S C 0.585 175.186 174.600 0.002 0.000 1.119 630 S CA -0.504 57.706 58.200 0.016 0.000 1.085 630 S CB 1.260 64.475 63.200 0.025 0.000 1.028 630 S HN 0.282 nan 8.310 nan 0.000 0.489 631 S N 2.388 118.082 115.700 -0.009 0.000 2.582 631 S HA 0.171 4.676 4.470 0.058 0.000 0.234 631 S C -0.040 174.543 174.600 -0.029 0.000 0.961 631 S CA -0.572 57.618 58.200 -0.018 0.000 0.953 631 S CB -0.130 63.060 63.200 -0.017 0.000 0.800 631 S HN 0.718 nan 8.310 nan 0.000 0.471 632 D N 2.986 123.368 120.400 -0.031 0.000 2.371 632 D HA 0.234 4.908 4.640 0.058 0.000 0.256 632 D C -1.599 174.663 176.300 -0.065 0.000 1.193 632 D CA -1.898 52.072 54.000 -0.051 0.000 0.881 632 D CB 1.487 42.258 40.800 -0.047 0.000 1.143 632 D HN 0.003 nan 8.370 nan 0.000 0.473 633 P HA -0.111 nan 4.420 nan 0.000 0.215 633 P C 1.406 178.631 177.300 -0.125 0.000 1.153 633 P CA 1.029 64.069 63.100 -0.099 0.000 0.853 633 P CB 0.127 31.766 31.700 -0.102 0.000 0.788 634 M N -1.631 117.862 119.600 -0.178 0.000 2.700 634 M HA 0.008 4.523 4.480 0.058 0.000 0.249 634 M C 0.851 177.154 176.300 0.005 0.000 1.082 634 M CA 1.166 56.343 55.300 -0.204 0.000 1.077 634 M CB -1.047 31.272 32.600 -0.469 0.000 1.477 634 M HN 0.056 nan 8.290 nan 0.000 0.529 635 L N -1.023 120.211 121.223 0.017 0.000 3.267 635 L HA 0.148 4.522 4.340 0.058 0.000 0.289 635 L C 1.569 178.433 176.870 -0.009 0.000 1.260 635 L CA -0.182 54.764 54.840 0.177 0.000 1.034 635 L CB -0.019 42.150 42.059 0.183 0.000 1.413 635 L HN 0.138 nan 8.230 nan 0.000 0.594 636 S N -1.014 114.592 115.700 -0.156 0.000 2.414 636 S HA -0.086 4.419 4.470 0.058 0.000 0.227 636 S C 1.516 175.943 174.600 -0.287 0.000 1.022 636 S CA 0.586 58.685 58.200 -0.169 0.000 0.958 636 S CB -0.047 63.074 63.200 -0.132 0.000 0.797 636 S HN 0.408 nan 8.310 nan 0.000 0.493 637 E N 1.092 120.931 120.200 -0.601 0.000 2.268 637 E HA 0.069 4.454 4.350 0.058 0.000 0.195 637 E C -0.518 175.758 176.600 -0.540 0.000 0.995 637 E CA 0.511 56.502 56.400 -0.682 0.000 0.836 637 E CB -0.283 28.856 29.700 -0.934 0.000 0.763 637 E HN 0.638 nan 8.360 nan 0.000 0.491 638 F N 0.506 120.456 119.950 0.000 0.000 2.334 638 F HA 0.448 5.010 4.527 0.058 0.000 0.367 638 F C 1.078 176.880 175.800 0.003 0.000 1.115 638 F CA -0.573 57.429 58.000 0.004 0.000 1.116 638 F CB 0.974 39.976 39.000 0.003 0.000 1.230 638 F HN -0.252 nan 8.300 nan 0.000 0.484 639 K N 0.457 120.937 120.400 0.135 0.000 3.019 639 K HA 0.078 4.432 4.320 0.058 0.000 0.192 639 K C -0.391 176.241 176.600 0.053 0.000 1.680 639 K CA -0.093 56.237 56.287 0.072 0.000 1.375 639 K CB 0.213 32.730 32.500 0.027 0.000 1.968 639 K HN 0.454 nan 8.250 nan 0.000 0.624 640 N N 1.171 119.899 118.700 0.046 0.000 2.699 640 N HA -0.192 4.583 4.740 0.058 0.000 0.257 640 N C -1.175 174.387 175.510 0.087 0.000 1.077 640 N CA 0.645 53.725 53.050 0.049 0.000 0.702 640 N CB -1.101 37.400 38.487 0.024 0.000 0.886 640 N HN 0.240 nan 8.380 nan 0.000 0.549 641 L N 0.468 121.747 121.223 0.093 0.000 2.516 641 L HA 0.557 4.932 4.340 0.058 0.000 0.267 641 L C -1.448 175.474 176.870 0.087 0.000 0.957 641 L CA -0.451 54.464 54.840 0.125 0.000 0.860 641 L CB 2.024 44.179 42.059 0.161 0.000 1.265 641 L HN 0.076 nan 8.230 nan 0.000 0.403 642 D N 4.760 125.211 120.400 0.086 0.000 2.358 642 D HA 0.288 4.963 4.640 0.058 0.000 0.253 642 D C 0.815 177.154 176.300 0.065 0.000 1.288 642 D CA -0.240 53.798 54.000 0.064 0.000 0.950 642 D CB 1.023 41.854 40.800 0.050 0.000 1.197 642 D HN 0.663 nan 8.370 nan 0.000 0.550 643 I N 0.803 121.413 120.570 0.066 0.000 3.564 643 I HA 0.031 4.236 4.170 0.058 0.000 0.294 643 I C 1.565 177.717 176.117 0.059 0.000 1.289 643 I CA 0.438 61.779 61.300 0.068 0.000 1.325 643 I CB -0.203 37.844 38.000 0.079 0.000 1.039 643 I HN 0.160 nan 8.210 nan 0.000 0.474 644 T N -0.584 113.997 114.554 0.045 0.000 2.942 644 T HA 0.016 4.401 4.350 0.058 0.000 0.265 644 T C 1.578 176.289 174.700 0.019 0.000 1.062 644 T CA 0.910 63.026 62.100 0.026 0.000 1.139 644 T CB -0.193 68.681 68.868 0.010 0.000 0.883 644 T HN 0.370 nan 8.240 nan 0.000 0.468 645 K N 0.896 121.310 120.400 0.024 0.000 2.426 645 K HA 0.300 4.655 4.320 0.058 0.000 0.193 645 K C 0.832 177.447 176.600 0.025 0.000 1.028 645 K CA 0.159 56.457 56.287 0.019 0.000 1.047 645 K CB 0.133 32.644 32.500 0.018 0.000 0.821 645 K HN 0.362 nan 8.250 nan 0.000 0.513 646 K N 1.417 121.839 120.400 0.036 0.000 2.230 646 K HA 0.073 4.427 4.320 0.058 0.000 0.253 646 K C -0.096 176.526 176.600 0.036 0.000 1.008 646 K CA -0.170 56.142 56.287 0.041 0.000 0.910 646 K CB 0.479 33.011 32.500 0.053 0.000 0.994 646 K HN -0.110 nan 8.250 nan 0.000 0.495 647 K N 1.916 122.337 120.400 0.035 0.000 2.156 647 K HA 0.207 4.561 4.320 0.058 0.000 0.271 647 K C -1.128 175.497 176.600 0.042 0.000 0.995 647 K CA -0.677 55.628 56.287 0.030 0.000 0.890 647 K CB 0.748 33.260 32.500 0.021 0.000 1.073 647 K HN 0.285 nan 8.250 nan 0.000 0.454 648 L N 6.387 127.637 121.223 0.044 0.000 2.259 648 L HA 0.180 4.555 4.340 0.058 0.000 0.288 648 L C 0.071 176.970 176.870 0.048 0.000 1.051 648 L CA 0.074 54.949 54.840 0.060 0.000 0.824 648 L CB 1.167 43.273 42.059 0.078 0.000 1.206 648 L HN 0.702 nan 8.230 nan 0.000 0.429 649 V N 4.512 124.457 119.914 0.052 0.000 2.300 649 V HA 0.056 4.211 4.120 0.058 0.000 0.241 649 V C 0.910 177.049 176.094 0.074 0.000 1.034 649 V CA 0.903 63.227 62.300 0.041 0.000 1.021 649 V CB -0.607 31.235 31.823 0.032 0.000 0.662 649 V HN 0.853 nan 8.190 nan 0.000 0.458 650 H N -0.466 118.552 119.070 -0.086 0.000 3.017 650 H HA 0.515 5.106 4.556 0.058 0.000 0.346 650 H C -1.488 173.780 175.328 -0.100 0.000 1.286 650 H CA -0.441 55.495 56.048 -0.187 0.000 1.120 650 H CB 2.439 31.940 29.762 -0.435 0.000 1.860 650 H HN 0.499 nan 8.280 nan 0.000 0.542 651 E N 1.687 121.496 120.200 -0.653 0.000 2.407 651 E HA 0.605 4.990 4.350 0.058 0.000 0.279 651 E C -1.469 174.885 176.600 -0.410 0.000 1.012 651 E CA -1.024 55.194 56.400 -0.304 0.000 0.800 651 E CB 2.889 32.543 29.700 -0.077 0.000 1.276 651 E HN 0.808 nan 8.360 nan 0.000 0.452 652 G N 1.166 109.841 108.800 -0.207 0.000 2.377 652 G HA2 0.373 4.368 3.960 0.058 0.000 0.297 652 G HA3 0.373 4.368 3.960 0.058 0.000 0.297 652 G C -3.259 171.577 174.900 -0.105 0.000 1.547 652 G CA -0.872 44.230 45.100 0.004 0.000 0.833 652 G HN 0.394 nan 8.290 nan 0.000 0.583 653 P HA 0.653 nan 4.420 nan 0.000 0.286 653 P C -1.017 176.309 177.300 0.044 0.000 1.269 653 P CA -0.320 62.827 63.100 0.078 0.000 0.787 653 P CB 2.066 33.865 31.700 0.165 0.000 0.920 654 L N 2.581 123.777 121.223 -0.045 0.000 2.250 654 L HA 0.638 5.013 4.340 0.058 0.000 0.252 654 L C 0.350 177.204 176.870 -0.028 0.000 1.054 654 L CA -0.444 54.347 54.840 -0.082 0.000 0.856 654 L CB 1.577 43.472 42.059 -0.273 0.000 1.443 654 L HN 0.264 nan 8.230 nan 0.000 0.427 655 T N 0.912 115.456 114.554 -0.017 0.000 2.824 655 T HA 0.512 4.897 4.350 0.058 0.000 0.282 655 T C -1.395 173.373 174.700 0.114 0.000 0.993 655 T CA -0.239 61.889 62.100 0.046 0.000 0.967 655 T CB 1.009 69.883 68.868 0.011 0.000 0.960 655 T HN 0.488 nan 8.240 nan 0.000 0.441 656 W N 2.577 123.792 121.300 -0.141 0.000 2.417 656 W HA 0.582 5.277 4.660 0.058 0.000 0.315 656 W C -0.824 175.615 176.519 -0.133 0.000 1.045 656 W CA -1.944 55.313 57.345 -0.146 0.000 1.221 656 W CB 0.009 29.393 29.460 -0.126 0.000 1.309 656 W HN 0.497 nan 8.180 nan 0.000 0.453 657 R N 2.954 123.451 120.500 -0.005 0.000 2.387 657 R HA 0.152 4.527 4.340 0.058 0.000 0.321 657 R C 1.015 177.189 176.300 -0.210 0.000 1.174 657 R CA -0.088 55.937 56.100 -0.125 0.000 1.002 657 R CB 0.834 31.100 30.300 -0.057 0.000 1.028 657 R HN 0.514 nan 8.270 nan 0.000 0.482 658 V N 1.896 121.518 119.914 -0.487 0.000 2.488 658 V HA -0.094 4.061 4.120 0.058 0.000 0.246 658 V C 0.876 176.779 176.094 -0.320 0.000 1.046 658 V CA 1.612 63.536 62.300 -0.627 0.000 1.053 658 V CB 0.110 31.367 31.823 -0.944 0.000 0.679 658 V HN 0.747 nan 8.190 nan 0.000 0.458 659 T N -2.409 112.002 114.554 -0.239 0.000 2.773 659 T HA 0.324 4.709 4.350 0.058 0.000 0.278 659 T C 0.727 175.364 174.700 -0.104 0.000 1.011 659 T CA -0.766 61.248 62.100 -0.144 0.000 1.014 659 T CB 1.466 70.259 68.868 -0.125 0.000 1.293 659 T HN -0.227 nan 8.240 nan 0.000 0.554 660 K N 0.763 121.122 120.400 -0.068 0.000 2.113 660 K HA -0.106 4.248 4.320 0.058 0.000 0.208 660 K C 0.527 177.089 176.600 -0.062 0.000 1.047 660 K CA 1.717 57.975 56.287 -0.049 0.000 0.928 660 K CB -0.310 32.170 32.500 -0.033 0.000 0.716 660 K HN 0.486 nan 8.250 nan 0.000 0.446 661 D N -0.734 119.619 120.400 -0.077 0.000 2.433 661 D HA 0.067 4.742 4.640 0.058 0.000 0.211 661 D C -0.256 175.985 176.300 -0.098 0.000 1.114 661 D CA 0.154 54.109 54.000 -0.074 0.000 0.837 661 D CB 0.639 41.403 40.800 -0.059 0.000 0.984 661 D HN -0.051 nan 8.370 nan 0.000 0.505 662 K N 0.902 121.217 120.400 -0.140 0.000 2.545 662 K HA 0.725 5.080 4.320 0.058 0.000 0.252 662 K C -1.502 174.949 176.600 -0.249 0.000 0.948 662 K CA -0.597 55.578 56.287 -0.186 0.000 0.827 662 K CB 1.635 34.005 32.500 -0.217 0.000 1.128 662 K HN -0.047 nan 8.250 nan 0.000 0.429 663 A N 2.710 125.403 122.820 -0.211 0.000 2.384 663 A HA 0.809 5.164 4.320 0.058 0.000 0.312 663 A C -1.358 176.100 177.584 -0.210 0.000 1.113 663 A CA -0.703 51.202 52.037 -0.220 0.000 0.779 663 A CB 1.870 20.797 19.000 -0.122 0.000 1.307 663 A HN 0.407 nan 8.150 nan 0.000 0.436 664 V N 1.547 121.344 119.914 -0.195 0.000 2.612 664 V HA 0.249 4.404 4.120 0.058 0.000 0.301 664 V C -0.446 175.669 176.094 0.035 0.000 1.059 664 V CA -0.556 61.673 62.300 -0.119 0.000 0.886 664 V CB 1.747 33.420 31.823 -0.249 0.000 1.007 664 V HN 1.017 nan 8.190 nan 0.000 0.426 665 E N 3.109 123.333 120.200 0.040 0.000 2.366 665 E HA 0.403 4.787 4.350 0.058 0.000 0.266 665 E C -0.409 176.255 176.600 0.107 0.000 1.015 665 E CA -0.038 56.402 56.400 0.068 0.000 0.906 665 E CB 1.360 31.090 29.700 0.050 0.000 0.979 665 E HN 0.592 nan 8.360 nan 0.000 0.443 666 V N 0.585 120.562 119.914 0.105 0.000 3.040 666 V HA 0.429 4.584 4.120 0.058 0.000 0.312 666 V C -0.845 175.283 176.094 0.058 0.000 1.115 666 V CA -1.168 61.186 62.300 0.090 0.000 0.998 666 V CB 1.786 33.643 31.823 0.058 0.000 1.042 666 V HN 0.646 nan 8.190 nan 0.000 0.433 667 H N 0.955 120.000 119.070 -0.041 0.000 2.488 667 H HA 0.769 5.360 4.556 0.058 0.000 0.322 667 H C -0.858 174.404 175.328 -0.110 0.000 1.078 667 H CA -0.221 55.785 56.048 -0.070 0.000 1.260 667 H CB 1.638 31.339 29.762 -0.102 0.000 1.425 667 H HN 0.712 nan 8.280 nan 0.000 0.471 668 V N 6.512 126.141 119.914 -0.475 0.000 2.435 668 V HA 0.213 4.368 4.120 0.058 0.000 0.290 668 V C -0.724 175.289 176.094 -0.136 0.000 1.030 668 V CA -0.862 61.264 62.300 -0.291 0.000 0.881 668 V CB 1.373 32.945 31.823 -0.419 0.000 0.983 668 V HN 0.538 nan 8.190 nan 0.000 0.445 669 L N 5.398 126.579 121.223 -0.070 0.000 2.276 669 L HA 0.471 4.846 4.340 0.058 0.000 0.286 669 L C -0.236 176.692 176.870 0.097 0.000 1.024 669 L CA -0.053 54.796 54.840 0.015 0.000 0.826 669 L CB 1.285 43.330 42.059 -0.024 0.000 1.211 669 L HN 0.527 nan 8.230 nan 0.000 0.422 670 L N 4.780 126.129 121.223 0.210 0.000 2.334 670 L HA 0.265 4.639 4.340 0.058 0.000 0.286 670 L C -0.369 176.569 176.870 0.114 0.000 1.108 670 L CA -0.442 54.522 54.840 0.207 0.000 0.875 670 L CB 0.540 42.777 42.059 0.296 0.000 1.246 670 L HN 0.439 nan 8.230 nan 0.000 0.439 671 L N 3.212 124.483 121.223 0.078 0.000 2.567 671 L HA 0.152 4.526 4.340 0.058 0.000 0.238 671 L C 1.640 178.545 176.870 0.059 0.000 1.168 671 L CA 0.220 55.098 54.840 0.063 0.000 0.817 671 L CB 0.373 42.463 42.059 0.052 0.000 1.409 671 L HN 0.578 nan 8.230 nan 0.000 0.502 672 D N -0.533 119.897 120.400 0.050 0.000 2.265 672 D HA -0.187 4.488 4.640 0.058 0.000 0.208 672 D C 0.389 176.718 176.300 0.048 0.000 0.977 672 D CA 1.577 55.603 54.000 0.042 0.000 0.871 672 D CB -0.151 40.670 40.800 0.035 0.000 0.925 672 D HN 0.715 nan 8.370 nan 0.000 0.485 673 D N -1.279 119.157 120.400 0.060 0.000 2.523 673 D HA 0.123 4.797 4.640 0.058 0.000 0.269 673 D C -0.064 176.290 176.300 0.090 0.000 1.374 673 D CA -0.363 53.682 54.000 0.074 0.000 0.820 673 D CB -0.326 40.522 40.800 0.080 0.000 1.211 673 D HN 0.114 nan 8.370 nan 0.000 0.502 674 L N 0.552 121.816 121.223 0.069 0.000 2.371 674 L HA 0.578 4.953 4.340 0.058 0.000 0.262 674 L C -1.218 175.666 176.870 0.023 0.000 1.006 674 L CA -1.026 53.836 54.840 0.037 0.000 0.818 674 L CB 2.511 44.554 42.059 -0.027 0.000 1.354 674 L HN -0.032 nan 8.230 nan 0.000 0.415 675 L N 2.175 123.387 121.223 -0.018 0.000 2.349 675 L HA 0.699 5.074 4.340 0.058 0.000 0.278 675 L C -1.608 175.164 176.870 -0.163 0.000 0.996 675 L CA -0.220 54.596 54.840 -0.039 0.000 0.825 675 L CB 1.279 43.348 42.059 0.016 0.000 1.243 675 L HN 0.377 nan 8.230 nan 0.000 0.412 676 L N 5.863 126.995 121.223 -0.151 0.000 2.322 676 L HA 0.500 4.875 4.340 0.058 0.000 0.281 676 L C -0.656 176.087 176.870 -0.211 0.000 1.014 676 L CA -0.115 54.613 54.840 -0.187 0.000 0.815 676 L CB 1.776 43.757 42.059 -0.131 0.000 1.247 676 L HN 0.509 nan 8.230 nan 0.000 0.421 677 L N 5.709 126.793 121.223 -0.233 0.000 2.321 677 L HA 0.433 4.808 4.340 0.058 0.000 0.272 677 L C -0.780 176.045 176.870 -0.076 0.000 1.050 677 L CA -0.320 54.370 54.840 -0.251 0.000 0.893 677 L CB 0.393 42.186 42.059 -0.442 0.000 1.272 677 L HN 0.423 nan 8.230 nan 0.000 0.435 678 L N 3.186 124.381 121.223 -0.047 0.000 2.275 678 L HA 0.390 4.764 4.340 0.058 0.000 0.288 678 L C 0.172 177.088 176.870 0.077 0.000 1.046 678 L CA -0.117 54.734 54.840 0.019 0.000 0.805 678 L CB 1.553 43.606 42.059 -0.011 0.000 1.193 678 L HN 0.544 nan 8.230 nan 0.000 0.426 679 Q N 3.779 123.646 119.800 0.111 0.000 2.303 679 Q HA 0.313 4.688 4.340 0.058 0.000 0.257 679 Q C -0.518 175.536 176.000 0.090 0.000 0.941 679 Q CA -0.774 55.104 55.803 0.125 0.000 0.931 679 Q CB 1.026 29.867 28.738 0.173 0.000 1.215 679 Q HN 0.486 nan 8.270 nan 0.000 0.437 680 R N 2.636 123.180 120.500 0.073 0.000 2.484 680 R HA 0.022 4.397 4.340 0.058 0.000 0.293 680 R C -0.466 175.867 176.300 0.056 0.000 1.023 680 R CA 0.497 56.627 56.100 0.052 0.000 1.037 680 R CB 0.578 30.900 30.300 0.037 0.000 0.951 680 R HN 0.501 nan 8.270 nan 0.000 0.418 681 Q N 4.153 123.983 119.800 0.050 0.000 2.295 681 Q HA 0.091 4.465 4.340 0.058 0.000 0.259 681 Q C -1.064 174.958 176.000 0.036 0.000 0.966 681 Q CA -0.339 55.493 55.803 0.047 0.000 0.763 681 Q CB 0.978 29.750 28.738 0.058 0.000 1.283 681 Q HN 0.722 nan 8.270 nan 0.000 0.445 682 D N 2.424 122.842 120.400 0.030 0.000 3.307 682 D HA -0.282 4.393 4.640 0.058 0.000 0.197 682 D C 0.226 176.540 176.300 0.024 0.000 1.363 682 D CA 1.398 55.412 54.000 0.024 0.000 1.100 682 D CB -0.128 40.685 40.800 0.021 0.000 0.616 682 D HN 0.756 nan 8.370 nan 0.000 0.719 683 E N 0.559 120.772 120.200 0.022 0.000 2.511 683 E HA -0.026 4.358 4.350 0.058 0.000 0.196 683 E C 0.324 176.943 176.600 0.032 0.000 1.066 683 E CA 0.511 56.926 56.400 0.024 0.000 0.871 683 E CB 0.303 30.015 29.700 0.020 0.000 0.863 683 E HN 0.087 nan 8.360 nan 0.000 0.520 684 R N -0.029 120.489 120.500 0.031 0.000 2.528 684 R HA 0.399 4.774 4.340 0.058 0.000 0.271 684 R C -0.332 175.993 176.300 0.042 0.000 1.056 684 R CA -0.525 55.595 56.100 0.034 0.000 1.117 684 R CB 0.610 30.925 30.300 0.024 0.000 1.085 684 R HN 0.070 nan 8.270 nan 0.000 0.530 685 L N 2.481 123.732 121.223 0.047 0.000 2.349 685 L HA 0.386 4.761 4.340 0.058 0.000 0.278 685 L C -0.892 176.005 176.870 0.045 0.000 0.996 685 L CA -0.992 53.876 54.840 0.047 0.000 0.825 685 L CB 1.650 43.739 42.059 0.049 0.000 1.243 685 L HN 0.119 nan 8.230 nan 0.000 0.412 686 L N 4.772 126.032 121.223 0.061 0.000 2.346 686 L HA 0.581 4.956 4.340 0.058 0.000 0.274 686 L C -0.883 176.049 176.870 0.103 0.000 1.007 686 L CA -0.439 54.450 54.840 0.082 0.000 0.818 686 L CB 1.885 44.010 42.059 0.110 0.000 1.284 686 L HN 0.440 nan 8.230 nan 0.000 0.424 687 L N 5.211 126.502 121.223 0.114 0.000 2.337 687 L HA 0.474 4.849 4.340 0.058 0.000 0.269 687 L C -0.297 176.656 176.870 0.137 0.000 1.018 687 L CA -0.318 54.582 54.840 0.100 0.000 0.876 687 L CB 0.817 42.905 42.059 0.047 0.000 1.236 687 L HN 0.543 nan 8.230 nan 0.000 0.436 688 K N 1.613 122.082 120.400 0.114 0.000 2.292 688 K HA 0.504 4.859 4.320 0.058 0.000 0.257 688 K C -0.571 175.968 176.600 -0.101 0.000 0.940 688 K CA -0.536 55.713 56.287 -0.065 0.000 0.811 688 K CB 2.409 34.763 32.500 -0.244 0.000 1.120 688 K HN 0.353 nan 8.250 nan 0.000 0.428 689 S N 1.492 117.092 115.700 -0.166 0.000 2.565 689 S HA 0.231 4.736 4.470 0.058 0.000 0.274 689 S C -0.780 173.629 174.600 -0.319 0.000 1.309 689 S CA -0.449 57.703 58.200 -0.079 0.000 1.043 689 S CB 0.320 63.491 63.200 -0.049 0.000 0.939 689 S HN 0.433 nan 8.310 nan 0.000 0.504 690 H N 0.293 119.369 119.070 0.011 0.000 2.589 690 H HA 0.392 4.983 4.556 0.058 0.000 0.351 690 H C 0.061 175.323 175.328 -0.110 0.000 1.074 690 H CA -0.468 55.520 56.048 -0.102 0.000 1.203 690 H CB 1.351 30.970 29.762 -0.239 0.000 1.558 690 H HN 0.619 nan 8.280 nan 0.000 0.522 691 S N 2.683 118.383 115.700 -0.001 0.000 2.560 691 S HA 0.001 4.506 4.470 0.058 0.000 0.284 691 S C 1.104 175.665 174.600 -0.065 0.000 1.327 691 S CA -0.595 57.585 58.200 -0.034 0.000 1.055 691 S CB 0.689 63.864 63.200 -0.040 0.000 0.868 691 S HN 0.907 nan 8.310 nan 0.000 0.506 692 R N 1.392 121.851 120.500 -0.069 0.000 2.334 692 R HA 0.113 4.488 4.340 0.058 0.000 0.216 692 R C 0.544 176.803 176.300 -0.069 0.000 0.905 692 R CA 0.133 56.180 56.100 -0.089 0.000 1.064 692 R CB -0.547 29.705 30.300 -0.081 0.000 1.046 692 R HN 0.592 nan 8.270 nan 0.000 0.508 693 T N 1.956 116.476 114.554 -0.056 0.000 2.794 693 T HA 0.221 4.606 4.350 0.058 0.000 0.304 693 T C 0.917 175.587 174.700 -0.050 0.000 0.973 693 T CA -0.935 61.138 62.100 -0.046 0.000 0.972 693 T CB 0.588 69.435 68.868 -0.035 0.000 0.952 693 T HN 0.388 nan 8.240 nan 0.000 0.509 694 L N 4.089 125.281 121.223 -0.052 0.000 2.675 694 L HA 0.239 4.614 4.340 0.058 0.000 0.238 694 L C 2.191 179.036 176.870 -0.041 0.000 1.155 694 L CA 1.287 56.096 54.840 -0.052 0.000 0.881 694 L CB -1.417 40.609 42.059 -0.055 0.000 1.008 694 L HN 0.644 nan 8.230 nan 0.000 0.443 695 T N 0.015 114.549 114.554 -0.035 0.000 2.720 695 T HA 0.064 4.449 4.350 0.058 0.000 0.268 695 T C -1.097 173.587 174.700 -0.027 0.000 1.037 695 T CA 1.058 63.141 62.100 -0.028 0.000 1.144 695 T CB -0.744 68.110 68.868 -0.024 0.000 0.864 695 T HN 0.626 nan 8.240 nan 0.000 0.444 696 P HA 0.456 nan 4.420 nan 0.000 0.321 696 P C -1.681 175.603 177.300 -0.027 0.000 1.316 696 P CA -0.507 62.575 63.100 -0.030 0.000 1.266 696 P CB 2.282 33.961 31.700 -0.036 0.000 2.022 697 T N 1.360 115.897 114.554 -0.027 0.000 3.250 697 T HA 0.357 4.742 4.350 0.058 0.000 0.391 697 T C -1.748 172.937 174.700 -0.025 0.000 1.502 697 T CA -1.581 60.502 62.100 -0.029 0.000 1.320 697 T CB -0.012 68.835 68.868 -0.034 0.000 1.102 697 T HN 0.153 nan 8.240 nan 0.000 0.610 698 P HA -0.169 nan 4.420 nan 0.000 0.219 698 P C 0.679 177.968 177.300 -0.018 0.000 1.161 698 P CA 1.727 64.816 63.100 -0.019 0.000 0.909 698 P CB 0.331 32.021 31.700 -0.017 0.000 0.793 699 D N -6.318 114.071 120.400 -0.019 0.000 2.467 699 D HA 0.175 4.850 4.640 0.058 0.000 0.111 699 D C 1.439 177.728 176.300 -0.018 0.000 1.441 699 D CA 0.845 54.833 54.000 -0.020 0.000 1.444 699 D CB -0.056 40.729 40.800 -0.025 0.000 2.206 699 D HN 0.255 nan 8.370 nan 0.000 0.202 700 G N 0.799 109.587 108.800 -0.019 0.000 2.796 700 G HA2 -0.164 3.830 3.960 0.058 0.000 0.198 700 G HA3 -0.164 3.830 3.960 0.058 0.000 0.198 700 G C 0.173 175.063 174.900 -0.016 0.000 1.062 700 G CA 0.198 45.288 45.100 -0.017 0.000 0.752 700 G HN 0.470 nan 8.290 nan 0.000 0.487 701 K N 1.214 121.604 120.400 -0.017 0.000 2.140 701 K HA 0.550 4.905 4.320 0.058 0.000 0.237 701 K C 0.787 177.377 176.600 -0.017 0.000 1.045 701 K CA 0.375 56.653 56.287 -0.014 0.000 0.896 701 K CB 0.301 32.792 32.500 -0.014 0.000 1.122 701 K HN 0.393 nan 8.250 nan 0.000 0.503 702 T N -1.565 112.982 114.554 -0.012 0.000 2.909 702 T HA 0.444 4.828 4.350 0.058 0.000 0.286 702 T C 0.166 174.857 174.700 -0.014 0.000 1.002 702 T CA -0.833 61.256 62.100 -0.018 0.000 1.074 702 T CB 0.614 69.472 68.868 -0.016 0.000 0.984 702 T HN 0.287 nan 8.240 nan 0.000 0.495 703 M N 1.997 121.588 119.600 -0.015 0.000 2.444 703 M HA 0.418 4.933 4.480 0.058 0.000 0.319 703 M C -0.192 176.138 176.300 0.050 0.000 1.183 703 M CA -0.919 54.383 55.300 0.003 0.000 1.032 703 M CB 1.292 33.888 32.600 -0.007 0.000 1.569 703 M HN 0.497 nan 8.290 nan 0.000 0.468 704 L N 1.820 123.095 121.223 0.086 0.000 2.426 704 L HA 0.310 4.684 4.340 0.058 0.000 0.271 704 L C -0.023 177.088 176.870 0.402 0.000 1.169 704 L CA -0.044 54.938 54.840 0.237 0.000 0.836 704 L CB 0.160 42.348 42.059 0.214 0.000 1.112 704 L HN 0.635 nan 8.230 nan 0.000 0.465 705 R N 3.210 124.028 120.500 0.529 0.000 2.711 705 R HA 0.342 4.717 4.340 0.058 0.000 0.284 705 R C -1.832 174.552 176.300 0.141 0.000 0.968 705 R CA -1.628 54.621 56.100 0.249 0.000 0.924 705 R CB 1.648 32.008 30.300 0.100 0.000 1.162 705 R HN 0.370 nan 8.270 nan 0.000 0.465 706 P HA -0.036 nan 4.420 nan 0.000 0.230 706 P C 0.219 177.397 177.300 -0.203 0.000 1.168 706 P CA 0.620 63.699 63.100 -0.035 0.000 0.793 706 P CB 0.547 32.270 31.700 0.038 0.000 0.851 707 V N 0.765 120.523 119.914 -0.260 0.000 2.487 707 V HA 0.553 4.708 4.120 0.058 0.000 0.298 707 V C -1.496 174.331 176.094 -0.446 0.000 1.028 707 V CA -1.067 60.967 62.300 -0.443 0.000 0.860 707 V CB 1.409 32.808 31.823 -0.706 0.000 0.991 707 V HN -0.203 nan 8.190 nan 0.000 0.427 708 L N 6.835 127.825 121.223 -0.387 0.000 2.436 708 L HA 0.669 5.044 4.340 0.058 0.000 0.268 708 L C -0.021 176.842 176.870 -0.010 0.000 0.974 708 L CA -0.789 53.872 54.840 -0.299 0.000 0.826 708 L CB 2.234 43.854 42.059 -0.732 0.000 1.291 708 L HN 0.545 nan 8.230 nan 0.000 0.406 709 R N 2.272 122.903 120.500 0.218 0.000 2.441 709 R HA 0.319 4.694 4.340 0.058 0.000 0.284 709 R C 0.704 177.210 176.300 0.343 0.000 1.070 709 R CA -0.340 55.934 56.100 0.291 0.000 1.047 709 R CB 1.367 31.883 30.300 0.360 0.000 1.016 709 R HN 0.671 nan 8.270 nan 0.000 0.477 710 L N 1.700 123.055 121.223 0.219 0.000 2.418 710 L HA -0.092 4.283 4.340 0.058 0.000 0.218 710 L C 2.092 178.990 176.870 0.046 0.000 1.125 710 L CA 0.787 55.712 54.840 0.141 0.000 0.835 710 L CB -0.211 41.898 42.059 0.085 0.000 0.953 710 L HN 0.789 nan 8.230 nan 0.000 0.454 711 T N -2.294 112.306 114.554 0.076 0.000 2.685 711 T HA -0.238 4.146 4.350 0.058 0.000 0.268 711 T C 1.724 176.403 174.700 -0.035 0.000 1.034 711 T CA 1.793 63.911 62.100 0.030 0.000 1.149 711 T CB -0.598 68.308 68.868 0.062 0.000 0.860 711 T HN 0.466 nan 8.240 nan 0.000 0.449 712 S N 0.987 116.647 115.700 -0.066 0.000 2.575 712 S HA 0.631 5.136 4.470 0.058 0.000 0.215 712 S C 0.827 175.229 174.600 -0.331 0.000 0.966 712 S CA -0.314 57.785 58.200 -0.168 0.000 0.911 712 S CB -0.202 62.868 63.200 -0.217 0.000 0.780 712 S HN 0.777 nan 8.310 nan 0.000 0.514 713 A N 2.112 124.682 122.820 -0.417 0.000 2.371 713 A HA 0.743 5.097 4.320 0.058 0.000 0.257 713 A C -0.261 177.106 177.584 -0.362 0.000 1.089 713 A CA -0.557 51.083 52.037 -0.662 0.000 0.794 713 A CB 0.285 18.855 19.000 -0.718 0.000 1.029 713 A HN 0.723 nan 8.150 nan 0.000 0.488 714 M N 1.986 121.381 119.600 -0.342 0.000 2.421 714 M HA 0.577 5.092 4.480 0.058 0.000 0.287 714 M C -0.684 175.560 176.300 -0.093 0.000 1.183 714 M CA -0.224 54.977 55.300 -0.165 0.000 0.916 714 M CB 2.321 34.847 32.600 -0.123 0.000 1.701 714 M HN 0.747 nan 8.290 nan 0.000 0.470 715 T N 0.872 115.419 114.554 -0.010 0.000 2.918 715 T HA 0.815 5.200 4.350 0.058 0.000 0.286 715 T C -0.556 174.215 174.700 0.118 0.000 1.026 715 T CA -0.952 61.208 62.100 0.099 0.000 1.031 715 T CB 1.747 70.667 68.868 0.086 0.000 1.046 715 T HN 0.760 nan 8.240 nan 0.000 0.479 716 R N 0.937 121.565 120.500 0.213 0.000 2.707 716 R HA 0.273 4.648 4.340 0.058 0.000 0.272 716 R C -0.650 175.779 176.300 0.216 0.000 1.011 716 R CA -0.719 55.496 56.100 0.193 0.000 0.893 716 R CB 2.263 32.691 30.300 0.215 0.000 1.233 716 R HN 1.039 nan 8.270 nan 0.000 0.464 717 E N 0.824 121.109 120.200 0.142 0.000 2.442 717 E HA 0.127 4.511 4.350 0.058 0.000 0.262 717 E C -0.398 176.241 176.600 0.065 0.000 1.004 717 E CA -0.387 56.074 56.400 0.101 0.000 0.928 717 E CB 0.505 30.252 29.700 0.079 0.000 0.937 717 E HN 0.077 nan 8.360 nan 0.000 0.446 718 V N 3.231 123.097 119.914 -0.080 0.000 2.389 718 V HA 0.155 4.310 4.120 0.058 0.000 0.264 718 V C 1.151 177.242 176.094 -0.005 0.000 1.049 718 V CA 0.391 62.562 62.300 -0.216 0.000 0.932 718 V CB 0.474 32.013 31.823 -0.474 0.000 1.011 718 V HN 0.938 nan 8.190 nan 0.000 0.475 719 A N 4.335 127.200 122.820 0.075 0.000 1.855 719 A HA -0.119 4.236 4.320 0.058 0.000 0.215 719 A C 2.270 179.900 177.584 0.076 0.000 1.191 719 A CA 2.266 54.353 52.037 0.083 0.000 0.613 719 A CB -0.860 18.197 19.000 0.094 0.000 0.829 719 A HN 0.757 nan 8.150 nan 0.000 0.442 720 T N -0.652 113.949 114.554 0.078 0.000 2.656 720 T HA -0.231 4.154 4.350 0.058 0.000 0.262 720 T C 0.594 175.337 174.700 0.071 0.000 1.070 720 T CA 2.231 64.370 62.100 0.066 0.000 1.160 720 T CB -0.354 68.550 68.868 0.061 0.000 0.855 720 T HN 0.677 nan 8.240 nan 0.000 0.456 721 D N -0.807 119.631 120.400 0.063 0.000 2.613 721 D HA 0.187 4.862 4.640 0.058 0.000 0.230 721 D C 0.824 177.175 176.300 0.084 0.000 1.365 721 D CA -0.613 53.445 54.000 0.097 0.000 0.976 721 D CB 0.707 41.512 40.800 0.008 0.000 1.415 721 D HN 0.316 nan 8.370 nan 0.000 0.589 722 H N 3.278 122.349 119.070 0.002 0.000 2.426 722 H HA -0.097 4.494 4.556 0.058 0.000 0.298 722 H C 0.711 176.053 175.328 0.023 0.000 1.107 722 H CA 1.085 57.140 56.048 0.011 0.000 1.298 722 H CB -0.102 29.668 29.762 0.014 0.000 1.377 722 H HN 0.377 nan 8.280 nan 0.000 0.519 723 K N 0.725 120.934 120.400 -0.318 0.000 2.365 723 K HA 0.235 4.589 4.320 0.058 0.000 0.199 723 K C 1.075 177.658 176.600 -0.028 0.000 1.045 723 K CA 0.527 56.696 56.287 -0.198 0.000 0.962 723 K CB 0.343 32.676 32.500 -0.279 0.000 0.759 723 K HN 0.334 nan 8.250 nan 0.000 0.469 724 A N 1.102 123.905 122.820 -0.029 0.000 2.282 724 A HA 0.705 5.059 4.320 0.058 0.000 0.324 724 A C -0.565 177.056 177.584 0.061 0.000 1.119 724 A CA -0.726 51.304 52.037 -0.011 0.000 0.880 724 A CB 0.505 19.424 19.000 -0.135 0.000 1.294 724 A HN 0.205 nan 8.150 nan 0.000 0.493 725 F N -2.508 117.315 119.950 -0.212 0.000 2.631 725 F HA 0.732 5.293 4.527 0.058 0.000 0.308 725 F C -1.801 173.872 175.800 -0.213 0.000 1.097 725 F CA -1.287 56.581 58.000 -0.220 0.000 0.952 725 F CB 0.952 39.907 39.000 -0.075 0.000 1.307 725 F HN 0.442 nan 8.300 nan 0.000 0.450 726 Y N 1.648 122.020 120.300 0.120 0.000 2.334 726 Y HA 0.632 5.217 4.550 0.058 0.000 0.328 726 Y C -0.248 175.736 175.900 0.139 0.000 1.130 726 Y CA -1.387 56.747 58.100 0.057 0.000 1.163 726 Y CB 1.804 40.311 38.460 0.077 0.000 1.207 726 Y HN 0.535 nan 8.280 nan 0.000 0.471 727 V N 5.196 125.285 119.914 0.292 0.000 2.407 727 V HA 0.265 4.420 4.120 0.058 0.000 0.291 727 V C -0.757 175.460 176.094 0.204 0.000 1.018 727 V CA -0.839 61.579 62.300 0.197 0.000 0.842 727 V CB 1.433 33.369 31.823 0.188 0.000 0.996 727 V HN 0.508 nan 8.190 nan 0.000 0.426 728 L N 6.046 127.271 121.223 0.004 0.000 2.276 728 L HA 0.639 5.014 4.340 0.058 0.000 0.286 728 L C -0.945 175.778 176.870 -0.246 0.000 1.061 728 L CA 0.198 55.037 54.840 -0.001 0.000 0.807 728 L CB 0.512 42.543 42.059 -0.047 0.000 1.177 728 L HN 0.437 nan 8.230 nan 0.000 0.429 729 F N 2.298 122.139 119.950 -0.181 0.000 2.469 729 F HA 0.547 5.108 4.527 0.058 0.000 0.332 729 F C 0.320 175.713 175.800 -0.678 0.000 1.103 729 F CA -0.561 57.117 58.000 -0.537 0.000 0.979 729 F CB 2.091 40.575 39.000 -0.860 0.000 1.137 729 F HN 0.534 nan 8.300 nan 0.000 0.463 730 T N 0.358 114.630 114.554 -0.469 0.000 2.809 730 T HA 0.404 4.788 4.350 0.058 0.000 0.296 730 T C -0.560 173.975 174.700 -0.276 0.000 1.015 730 T CA -0.721 61.208 62.100 -0.285 0.000 0.954 730 T CB 0.552 69.344 68.868 -0.126 0.000 0.950 730 T HN 0.436 nan 8.240 nan 0.000 0.450 731 W N 1.405 122.781 121.300 0.128 0.000 2.615 731 W HA 0.313 5.008 4.660 0.058 0.000 0.423 731 W C 0.633 177.194 176.519 0.070 0.000 1.666 731 W CA -0.807 56.598 57.345 0.101 0.000 1.717 731 W CB 0.602 30.123 29.460 0.102 0.000 1.696 731 W HN 0.529 nan 8.180 nan 0.000 0.701 732 D N -0.193 120.409 120.400 0.337 0.000 2.084 732 D HA -0.171 4.504 4.640 0.058 0.000 0.194 732 D C 1.834 178.231 176.300 0.162 0.000 0.990 732 D CA 1.660 55.773 54.000 0.188 0.000 0.826 732 D CB -0.096 40.786 40.800 0.137 0.000 0.971 732 D HN 0.160 nan 8.370 nan 0.000 0.453 733 Q N 0.116 120.019 119.800 0.171 0.000 2.354 733 Q HA 0.081 4.456 4.340 0.058 0.000 0.203 733 Q C 0.407 176.494 176.000 0.145 0.000 0.933 733 Q CA 0.521 56.396 55.803 0.119 0.000 0.901 733 Q CB 0.639 29.418 28.738 0.069 0.000 1.007 733 Q HN 0.619 nan 8.270 nan 0.000 0.495 734 E N -1.985 118.357 120.200 0.237 0.000 2.447 734 E HA 0.713 5.098 4.350 0.058 0.000 0.279 734 E C -1.642 175.166 176.600 0.348 0.000 1.053 734 E CA -1.045 55.503 56.400 0.247 0.000 0.840 734 E CB 1.122 30.962 29.700 0.233 0.000 1.409 734 E HN -0.095 nan 8.360 nan 0.000 0.461 735 A N 1.359 124.338 122.820 0.265 0.000 2.375 735 A HA 0.522 4.877 4.320 0.058 0.000 0.295 735 A C -0.993 176.729 177.584 0.230 0.000 1.066 735 A CA -0.608 51.556 52.037 0.212 0.000 0.722 735 A CB 1.357 20.409 19.000 0.086 0.000 1.206 735 A HN 0.602 nan 8.150 nan 0.000 0.435 736 Q N 2.044 122.037 119.800 0.323 0.000 2.458 736 Q HA 0.861 5.235 4.340 0.058 0.000 0.282 736 Q C -1.504 174.659 176.000 0.271 0.000 1.106 736 Q CA -0.810 55.149 55.803 0.260 0.000 0.814 736 Q CB 2.192 31.095 28.738 0.275 0.000 1.425 736 Q HN 0.662 nan 8.270 nan 0.000 0.437 737 I N 1.017 121.661 120.570 0.123 0.000 2.608 737 I HA 0.482 4.687 4.170 0.058 0.000 0.295 737 I C -1.770 174.405 176.117 0.096 0.000 1.049 737 I CA -1.205 60.211 61.300 0.195 0.000 1.063 737 I CB 1.982 39.996 38.000 0.024 0.000 1.248 737 I HN 0.748 nan 8.210 nan 0.000 0.424 738 Y N 4.645 125.094 120.300 0.249 0.000 2.350 738 Y HA 0.340 4.925 4.550 0.058 0.000 0.338 738 Y C -0.289 175.717 175.900 0.177 0.000 0.961 738 Y CA -0.632 57.620 58.100 0.253 0.000 1.100 738 Y CB 1.714 40.253 38.460 0.131 0.000 1.179 738 Y HN 0.438 nan 8.280 nan 0.000 0.454 739 E N 4.382 124.764 120.200 0.303 0.000 2.055 739 E HA 0.365 4.750 4.350 0.058 0.000 0.274 739 E C -1.569 174.986 176.600 -0.074 0.000 0.949 739 E CA -0.538 55.914 56.400 0.088 0.000 0.775 739 E CB 0.544 30.330 29.700 0.142 0.000 1.097 739 E HN 0.446 nan 8.360 nan 0.000 0.404 740 L N 4.667 125.605 121.223 -0.476 0.000 2.325 740 L HA 0.510 4.885 4.340 0.058 0.000 0.278 740 L C -0.413 176.187 176.870 -0.450 0.000 1.023 740 L CA -0.985 53.525 54.840 -0.551 0.000 0.811 740 L CB 1.595 43.018 42.059 -1.060 0.000 1.249 740 L HN 0.387 nan 8.230 nan 0.000 0.431 741 V N 1.372 121.167 119.914 -0.198 0.000 2.628 741 V HA 0.894 5.049 4.120 0.058 0.000 0.306 741 V C 0.217 176.306 176.094 -0.007 0.000 1.045 741 V CA -0.782 61.471 62.300 -0.079 0.000 0.905 741 V CB 1.523 33.310 31.823 -0.060 0.000 0.997 741 V HN 0.926 nan 8.190 nan 0.000 0.436 742 A N 2.154 125.007 122.820 0.055 0.000 2.344 742 A HA 0.699 5.053 4.320 0.058 0.000 0.307 742 A C 0.372 177.987 177.584 0.051 0.000 1.151 742 A CA -0.489 51.604 52.037 0.093 0.000 0.842 742 A CB 1.441 20.550 19.000 0.181 0.000 1.350 742 A HN 0.649 nan 8.150 nan 0.000 0.459 743 Q N -0.288 119.556 119.800 0.073 0.000 2.424 743 Q HA 0.138 4.513 4.340 0.058 0.000 0.204 743 Q C -0.198 175.821 176.000 0.033 0.000 0.933 743 Q CA 1.261 57.092 55.803 0.047 0.000 0.929 743 Q CB 0.316 29.091 28.738 0.062 0.000 1.037 743 Q HN 0.902 nan 8.270 nan 0.000 0.511 744 T N -4.073 110.507 114.554 0.043 0.000 2.840 744 T HA 0.330 4.715 4.350 0.058 0.000 0.317 744 T C 0.988 175.706 174.700 0.030 0.000 1.401 744 T CA -0.624 61.491 62.100 0.026 0.000 1.028 744 T CB 1.203 70.093 68.868 0.036 0.000 1.317 744 T HN -0.273 nan 8.240 nan 0.000 0.495 745 V N 1.261 121.188 119.914 0.022 0.000 2.324 745 V HA -0.211 3.943 4.120 0.058 0.000 0.250 745 V C 2.704 178.818 176.094 0.034 0.000 1.060 745 V CA 2.638 64.961 62.300 0.038 0.000 1.042 745 V CB -1.193 30.680 31.823 0.084 0.000 0.650 745 V HN 1.033 nan 8.190 nan 0.000 0.450 746 S N -0.536 115.181 115.700 0.029 0.000 2.399 746 S HA -0.241 4.263 4.470 0.058 0.000 0.231 746 S C 1.944 176.549 174.600 0.008 0.000 1.022 746 S CA 1.611 59.818 58.200 0.011 0.000 0.983 746 S CB -0.265 62.941 63.200 0.010 0.000 0.803 746 S HN 0.778 nan 8.310 nan 0.000 0.480 747 E N 1.566 121.794 120.200 0.047 0.000 2.158 747 E HA -0.142 4.243 4.350 0.058 0.000 0.191 747 E C 2.176 178.871 176.600 0.159 0.000 0.982 747 E CA 0.599 57.053 56.400 0.091 0.000 0.823 747 E CB 0.032 29.819 29.700 0.146 0.000 0.766 747 E HN 0.633 nan 8.360 nan 0.000 0.468 748 R N 0.545 121.119 120.500 0.123 0.000 2.115 748 R HA -0.014 4.361 4.340 0.058 0.000 0.226 748 R C 2.227 178.458 176.300 -0.115 0.000 1.100 748 R CA 1.185 57.313 56.100 0.047 0.000 0.980 748 R CB -0.274 30.078 30.300 0.086 0.000 0.875 748 R HN -0.080 nan 8.270 nan 0.000 0.445 749 K N 0.673 121.036 120.400 -0.062 0.000 2.147 749 K HA -0.124 4.231 4.320 0.058 0.000 0.205 749 K C 1.836 178.358 176.600 -0.130 0.000 1.049 749 K CA 1.446 57.680 56.287 -0.089 0.000 0.936 749 K CB -0.112 32.357 32.500 -0.051 0.000 0.722 749 K HN 0.288 nan 8.250 nan 0.000 0.446 750 N N -0.196 118.423 118.700 -0.135 0.000 2.207 750 N HA -0.132 4.643 4.740 0.058 0.000 0.182 750 N C 1.591 176.921 175.510 -0.299 0.000 1.020 750 N CA 1.018 53.930 53.050 -0.230 0.000 0.858 750 N CB -0.113 38.207 38.487 -0.277 0.000 0.991 750 N HN 0.243 nan 8.380 nan 0.000 0.427 751 W N 1.416 122.530 121.300 -0.309 0.000 2.335 751 W HA -0.192 4.503 4.660 0.058 0.000 0.311 751 W C 2.885 179.158 176.519 -0.411 0.000 1.213 751 W CA 0.830 57.968 57.345 -0.346 0.000 1.274 751 W CB -0.779 28.407 29.460 -0.456 0.000 1.148 751 W HN 0.127 nan 8.180 nan 0.000 0.498 752 C N -0.327 118.793 119.300 -0.301 0.000 2.388 752 C HA -0.261 4.234 4.460 0.058 0.000 0.277 752 C C 2.944 177.857 174.990 -0.128 0.000 1.210 752 C CA 1.773 60.639 59.018 -0.254 0.000 1.743 752 C CB -1.625 25.967 27.740 -0.248 0.000 2.047 752 C HN 0.447 nan 8.230 nan 0.000 0.458 753 A N -0.641 122.097 122.820 -0.136 0.000 1.930 753 A HA -0.090 4.265 4.320 0.058 0.000 0.217 753 A C 2.008 179.522 177.584 -0.117 0.000 1.175 753 A CA 1.372 53.342 52.037 -0.113 0.000 0.627 753 A CB -0.536 18.393 19.000 -0.118 0.000 0.815 753 A HN 0.482 nan 8.150 nan 0.000 0.443 754 L N -0.115 121.013 121.223 -0.158 0.000 2.156 754 L HA 0.026 4.401 4.340 0.058 0.000 0.208 754 L C 2.186 179.015 176.870 -0.068 0.000 1.095 754 L CA 1.299 56.041 54.840 -0.163 0.000 0.770 754 L CB -0.604 41.262 42.059 -0.321 0.000 0.914 754 L HN 0.431 nan 8.230 nan 0.000 0.439 755 I N -1.355 119.208 120.570 -0.011 0.000 2.286 755 I HA -0.259 3.946 4.170 0.058 0.000 0.245 755 I C 2.075 178.184 176.117 -0.013 0.000 1.104 755 I CA 1.399 62.722 61.300 0.039 0.000 1.397 755 I CB -0.574 37.488 38.000 0.103 0.000 1.072 755 I HN 0.218 nan 8.210 nan 0.000 0.417 756 T N 0.052 114.584 114.554 -0.037 0.000 2.737 756 T HA -0.161 4.224 4.350 0.058 0.000 0.265 756 T C 1.719 176.393 174.700 -0.043 0.000 1.038 756 T CA 1.247 63.319 62.100 -0.046 0.000 1.144 756 T CB -0.304 68.535 68.868 -0.049 0.000 0.866 756 T HN 0.383 nan 8.240 nan 0.000 0.434 757 E N 0.636 120.807 120.200 -0.048 0.000 2.153 757 E HA -0.092 4.293 4.350 0.058 0.000 0.194 757 E C 2.317 178.897 176.600 -0.033 0.000 0.988 757 E CA 1.287 57.660 56.400 -0.045 0.000 0.811 757 E CB -0.173 29.492 29.700 -0.058 0.000 0.746 757 E HN 0.420 nan 8.360 nan 0.000 0.466 758 T N 0.591 115.129 114.554 -0.026 0.000 2.896 758 T HA -0.031 4.354 4.350 0.058 0.000 0.263 758 T C 1.834 176.532 174.700 -0.004 0.000 1.050 758 T CA 0.915 63.009 62.100 -0.009 0.000 1.140 758 T CB -0.061 68.813 68.868 0.010 0.000 0.877 758 T HN 0.218 nan 8.240 nan 0.000 0.457 759 A N 1.812 124.624 122.820 -0.014 0.000 1.824 759 A HA 0.273 4.628 4.320 0.058 0.000 0.215 759 A C 2.629 180.201 177.584 -0.021 0.000 1.244 759 A CA 1.416 53.440 52.037 -0.021 0.000 0.604 759 A CB -1.511 17.457 19.000 -0.055 0.000 0.900 759 A HN 0.450 nan 8.150 nan 0.000 0.455 760 G N -0.274 108.508 108.800 -0.031 0.000 2.591 760 G HA2 -0.049 3.946 3.960 0.058 0.000 0.218 760 G HA3 -0.049 3.946 3.960 0.058 0.000 0.218 760 G C 1.080 175.970 174.900 -0.016 0.000 1.113 760 G CA 1.120 46.204 45.100 -0.027 0.000 0.740 760 G HN 0.522 nan 8.290 nan 0.000 0.569 761 S N 0.000 115.693 115.700 -0.012 0.000 2.498 761 S HA 0.000 4.505 4.470 0.058 0.000 0.327 761 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 761 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 761 S HN 0.000 nan 8.310 nan 0.000 0.517