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 3p6a_1_B DATA FIRST_RESID 411 DATA SEQUENCE PKSQVKRQEV ISELLVTEAA HVRMLRVLHD LFFQPMAECL FFPLEELQNI DATA SEQUENCE FPSLDELIEV HSLFLDRLMK RRQESXXLIE EIGDVLLARF DGAEGSWFQK DATA SEQUENCE ISSRFCSRQS FALEQLKAKQ RKDPRFCAFV QEAESRPRCR RLQLKDMIPT DATA SEQUENCE EMQRLTKYPL LLQSIGQNTE EPTEREKVEL AAECCREILH HVNQAVRDME DATA SEQUENCE DLLRLKDYQR RLDLSHLRQS SDPMLSEFKN LDITKKKLVH EGPLTWRVTK DATA SEQUENCE DKAVEVHVLL LDDLLLLLQR QDERLLLKSH SXXXXXXXXX XTMLRPVLRL DATA SEQUENCE TSAMTREVAT DHKAFYVLFT WDQEAQIYEL VAQTVSERKN WCALITETAG DATA SEQUENCE SLKVP 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 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P C 0.000 177.301 177.300 0.002 0.000 1.155 411 P CA 0.000 63.101 63.100 0.002 0.000 0.800 411 P CB 0.000 31.701 31.700 0.002 0.000 0.726 412 K N 1.061 121.463 120.400 0.002 0.000 2.063 412 K HA -0.130 4.190 4.320 0.000 0.000 0.208 412 K C 1.643 178.245 176.600 0.003 0.000 1.048 412 K CA 2.380 58.668 56.287 0.002 0.000 0.928 412 K CB -0.317 32.184 32.500 0.002 0.000 0.713 412 K HN 0.490 nan 8.250 nan 0.000 0.442 413 S N -0.515 115.186 115.700 0.003 0.000 2.423 413 S HA -0.137 4.333 4.470 0.000 0.000 0.231 413 S C 2.043 176.646 174.600 0.004 0.000 1.014 413 S CA 0.906 59.108 58.200 0.003 0.000 0.965 413 S CB -0.272 62.930 63.200 0.003 0.000 0.785 413 S HN 0.320 nan 8.310 nan 0.000 0.495 414 Q N 1.509 121.311 119.800 0.004 0.000 2.187 414 Q HA 0.046 4.386 4.340 0.000 0.000 0.199 414 Q C 2.201 178.204 176.000 0.005 0.000 0.957 414 Q CA 1.434 57.240 55.803 0.004 0.000 0.857 414 Q CB -0.563 28.177 28.738 0.003 0.000 0.929 414 Q HN 0.575 nan 8.270 nan 0.000 0.453 415 V N -0.676 119.240 119.914 0.004 0.000 2.427 415 V HA -0.126 3.995 4.120 0.000 0.000 0.248 415 V C 2.054 178.151 176.094 0.005 0.000 1.051 415 V CA 2.025 64.327 62.300 0.004 0.000 1.048 415 V CB -0.475 31.351 31.823 0.003 0.000 0.666 415 V HN 0.148 nan 8.190 nan 0.000 0.456 416 K N 0.733 121.136 120.400 0.006 0.000 2.147 416 K HA -0.127 4.193 4.320 0.000 0.000 0.205 416 K C 2.422 179.028 176.600 0.009 0.000 1.049 416 K CA 1.861 58.152 56.287 0.007 0.000 0.936 416 K CB -0.589 31.915 32.500 0.006 0.000 0.722 416 K HN 0.603 nan 8.250 nan 0.000 0.446 417 R N -0.202 120.303 120.500 0.009 0.000 2.073 417 R HA -0.132 4.208 4.340 0.000 0.000 0.234 417 R C 1.862 178.169 176.300 0.012 0.000 1.134 417 R CA 1.503 57.609 56.100 0.011 0.000 0.952 417 R CB -0.025 30.281 30.300 0.010 0.000 0.850 417 R HN 0.206 nan 8.270 nan 0.000 0.433 418 Q N 0.476 120.282 119.800 0.009 0.000 2.083 418 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 418 Q C 1.904 177.909 176.000 0.008 0.000 0.969 418 Q CA 1.429 57.237 55.803 0.008 0.000 0.838 418 Q CB -0.115 28.626 28.738 0.005 0.000 0.900 418 Q HN 0.500 nan 8.270 nan 0.000 0.436 419 E N 0.040 120.245 120.200 0.008 0.000 2.070 419 E HA -0.154 4.196 4.350 0.000 0.000 0.197 419 E C 2.068 178.676 176.600 0.013 0.000 1.004 419 E CA 1.554 57.959 56.400 0.009 0.000 0.805 419 E CB 0.064 29.768 29.700 0.008 0.000 0.744 419 E HN 0.084 nan 8.360 nan 0.000 0.451 420 V N 1.016 120.939 119.914 0.016 0.000 2.548 420 V HA -0.206 3.914 4.120 0.000 0.000 0.249 420 V C 2.157 178.268 176.094 0.028 0.000 1.055 420 V CA 1.247 63.560 62.300 0.022 0.000 1.065 420 V CB -0.351 31.486 31.823 0.024 0.000 0.681 420 V HN 0.261 nan 8.190 nan 0.000 0.462 421 I N 0.228 120.812 120.570 0.023 0.000 2.226 421 I HA -0.212 3.958 4.170 0.000 0.000 0.245 421 I C 2.561 178.685 176.117 0.012 0.000 1.100 421 I CA 1.511 62.825 61.300 0.022 0.000 1.374 421 I CB -0.362 37.648 38.000 0.016 0.000 1.057 421 I HN 0.249 nan 8.210 nan 0.000 0.413 422 S N 0.012 115.717 115.700 0.008 0.000 2.368 422 S HA -0.244 4.226 4.470 0.000 0.000 0.225 422 S C 1.956 176.560 174.600 0.008 0.000 1.030 422 S CA 1.406 59.608 58.200 0.004 0.000 0.999 422 S CB -0.304 62.898 63.200 0.003 0.000 0.844 422 S HN 0.484 nan 8.310 nan 0.000 0.459 423 E N 0.781 120.991 120.200 0.016 0.000 2.106 423 E HA -0.145 4.205 4.350 0.000 0.000 0.192 423 E C 2.118 178.738 176.600 0.033 0.000 0.984 423 E CA 0.811 57.224 56.400 0.021 0.000 0.806 423 E CB -0.155 29.558 29.700 0.021 0.000 0.750 423 E HN 0.373 nan 8.360 nan 0.000 0.458 424 L N 1.026 122.276 121.223 0.045 0.000 2.042 424 L HA -0.189 4.151 4.340 0.000 0.000 0.210 424 L C 2.326 179.214 176.870 0.029 0.000 1.076 424 L CA 1.435 56.321 54.840 0.076 0.000 0.749 424 L CB -0.518 41.604 42.059 0.104 0.000 0.893 424 L HN 0.264 nan 8.230 nan 0.000 0.432 425 L N -1.371 119.843 121.223 -0.015 0.000 2.023 425 L HA -0.083 4.257 4.340 0.000 0.000 0.205 425 L C 2.380 179.240 176.870 -0.016 0.000 1.073 425 L CA 1.795 56.603 54.840 -0.053 0.000 0.745 425 L CB -0.888 41.138 42.059 -0.054 0.000 0.900 425 L HN 0.072 nan 8.230 nan 0.000 0.435 426 V N 0.165 120.080 119.914 0.001 0.000 2.392 426 V HA -0.282 3.838 4.120 0.000 0.000 0.249 426 V C 2.603 178.713 176.094 0.028 0.000 1.059 426 V CA 2.174 64.481 62.300 0.012 0.000 1.051 426 V CB -0.895 30.935 31.823 0.011 0.000 0.658 426 V HN 0.807 nan 8.190 nan 0.000 0.455 427 T N -2.813 111.765 114.554 0.038 0.000 3.067 427 T HA -0.076 4.274 4.350 0.000 0.000 0.261 427 T C 1.621 176.376 174.700 0.091 0.000 1.110 427 T CA 1.095 63.227 62.100 0.053 0.000 1.113 427 T CB 0.023 68.913 68.868 0.037 0.000 0.917 427 T HN 0.431 nan 8.240 nan 0.000 0.499 428 E N 2.080 122.338 120.200 0.097 0.000 2.076 428 E HA 0.217 4.567 4.350 0.000 0.000 0.190 428 E C 2.313 178.995 176.600 0.137 0.000 0.979 428 E CA 1.108 57.602 56.400 0.158 0.000 0.807 428 E CB -0.768 28.982 29.700 0.085 0.000 0.761 428 E HN 0.517 nan 8.360 nan 0.000 0.454 429 A N 1.166 124.027 122.820 0.068 0.000 1.865 429 A HA -0.133 4.187 4.320 0.000 0.000 0.217 429 A C 2.496 180.113 177.584 0.055 0.000 1.191 429 A CA 2.394 54.461 52.037 0.050 0.000 0.623 429 A CB -1.284 17.730 19.000 0.024 0.000 0.826 429 A HN 0.392 nan 8.150 nan 0.000 0.444 430 A N -1.095 121.760 122.820 0.058 0.000 1.917 430 A HA -0.254 4.066 4.320 0.000 0.000 0.219 430 A C 2.057 179.668 177.584 0.045 0.000 1.182 430 A CA 2.370 54.435 52.037 0.047 0.000 0.633 430 A CB -0.915 18.113 19.000 0.046 0.000 0.819 430 A HN 0.812 nan 8.150 nan 0.000 0.448 431 H N -0.831 118.227 119.070 -0.019 0.000 2.395 431 H HA -0.011 4.545 4.556 0.000 0.000 0.299 431 H C 1.823 177.107 175.328 -0.073 0.000 1.070 431 H CA 1.696 57.705 56.048 -0.066 0.000 1.356 431 H CB -0.093 29.607 29.762 -0.103 0.000 1.401 431 H HN 0.131 nan 8.280 nan 0.000 0.524 432 V N 0.920 120.827 119.914 -0.012 0.000 2.343 432 V HA -0.248 3.872 4.120 0.000 0.000 0.247 432 V C 2.612 178.667 176.094 -0.065 0.000 1.051 432 V CA 2.158 64.439 62.300 -0.031 0.000 1.036 432 V CB -0.578 31.286 31.823 0.069 0.000 0.654 432 V HN 0.456 nan 8.190 nan 0.000 0.451 433 R N -0.144 120.335 120.500 -0.034 0.000 2.096 433 R HA -0.220 4.120 4.340 0.000 0.000 0.235 433 R C 2.165 178.441 176.300 -0.039 0.000 1.127 433 R CA 2.222 58.309 56.100 -0.021 0.000 0.968 433 R CB -0.392 29.907 30.300 -0.001 0.000 0.861 433 R HN 0.416 nan 8.270 nan 0.000 0.440 434 M N 0.585 120.133 119.600 -0.085 0.000 2.156 434 M HA 0.027 4.507 4.480 0.000 0.000 0.264 434 M C 1.800 178.033 176.300 -0.111 0.000 1.067 434 M CA 1.512 56.761 55.300 -0.083 0.000 1.131 434 M CB -0.187 32.349 32.600 -0.106 0.000 1.368 434 M HN 0.274 nan 8.290 nan 0.000 0.416 435 L N -0.290 120.793 121.223 -0.234 0.000 2.079 435 L HA -0.237 4.103 4.340 0.000 0.000 0.210 435 L C 2.472 179.309 176.870 -0.056 0.000 1.081 435 L CA 1.167 55.886 54.840 -0.203 0.000 0.752 435 L CB -0.740 41.136 42.059 -0.305 0.000 0.896 435 L HN 0.308 nan 8.230 nan 0.000 0.433 436 R N -0.624 119.859 120.500 -0.029 0.000 2.115 436 R HA -0.059 4.281 4.340 0.000 0.000 0.226 436 R C 2.181 178.551 176.300 0.117 0.000 1.100 436 R CA 0.950 57.073 56.100 0.038 0.000 0.980 436 R CB -0.757 29.554 30.300 0.018 0.000 0.875 436 R HN 0.255 nan 8.270 nan 0.000 0.445 437 V N 1.984 121.953 119.914 0.091 0.000 2.343 437 V HA -0.217 3.903 4.120 0.000 0.000 0.247 437 V C 2.369 178.613 176.094 0.250 0.000 1.051 437 V CA 1.428 63.814 62.300 0.144 0.000 1.036 437 V CB -0.531 31.365 31.823 0.122 0.000 0.654 437 V HN 0.147 nan 8.190 nan 0.000 0.451 438 L N -0.020 121.322 121.223 0.198 0.000 2.127 438 L HA -0.207 4.133 4.340 0.000 0.000 0.211 438 L C 2.375 179.381 176.870 0.227 0.000 1.089 438 L CA 2.549 57.523 54.840 0.223 0.000 0.757 438 L CB -0.827 41.282 42.059 0.084 0.000 0.899 438 L HN 0.608 nan 8.230 nan 0.000 0.434 439 H N -1.665 117.458 119.070 0.088 0.000 2.372 439 H HA -0.058 4.498 4.556 0.000 0.000 0.301 439 H C 1.659 177.100 175.328 0.187 0.000 1.065 439 H CA 1.717 57.841 56.048 0.127 0.000 1.364 439 H CB 0.125 29.932 29.762 0.075 0.000 1.406 439 H HN 0.305 nan 8.280 nan 0.000 0.521 440 D N -0.283 120.262 120.400 0.240 0.000 2.194 440 D HA -0.038 4.602 4.640 0.000 0.000 0.204 440 D C 1.470 177.791 176.300 0.034 0.000 0.964 440 D CA 0.617 54.705 54.000 0.147 0.000 0.846 440 D CB 0.288 41.186 40.800 0.163 0.000 0.962 440 D HN 0.324 nan 8.370 nan 0.000 0.490 441 L N -1.535 119.704 121.223 0.026 0.000 2.609 441 L HA 0.206 4.546 4.340 0.000 0.000 0.230 441 L C 1.073 177.644 176.870 -0.498 0.000 1.087 441 L CA 0.517 55.212 54.840 -0.241 0.000 0.874 441 L CB 0.268 42.130 42.059 -0.329 0.000 1.114 441 L HN -0.067 nan 8.230 nan 0.000 0.488 442 F N -3.224 116.795 119.950 0.115 0.000 2.362 442 F HA 0.112 4.639 4.527 0.000 0.000 0.264 442 F C 1.926 177.804 175.800 0.131 0.000 0.905 442 F CA 0.017 58.148 58.000 0.217 0.000 1.142 442 F CB -0.799 38.325 39.000 0.206 0.000 1.250 442 F HN -0.145 nan 8.300 nan 0.000 0.771 443 F N 1.653 121.533 119.950 -0.116 0.000 2.025 443 F HA -0.266 4.261 4.527 0.000 0.000 0.297 443 F C 2.576 178.276 175.800 -0.166 0.000 1.132 443 F CA 2.392 60.187 58.000 -0.342 0.000 1.191 443 F CB -0.745 37.865 39.000 -0.650 0.000 0.963 443 F HN 0.029 nan 8.300 nan 0.000 0.481 444 Q N 0.076 119.630 119.800 -0.411 0.000 2.030 444 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 444 Q C -0.565 175.293 176.000 -0.237 0.000 0.986 444 Q CA 2.268 57.797 55.803 -0.457 0.000 0.843 444 Q CB -1.169 27.354 28.738 -0.358 0.000 0.904 444 Q HN 0.274 nan 8.270 nan 0.000 0.420 445 P HA -0.140 nan 4.420 nan 0.000 0.218 445 P C 0.949 178.244 177.300 -0.008 0.000 1.149 445 P CA 1.414 64.540 63.100 0.043 0.000 0.817 445 P CB -0.071 31.787 31.700 0.265 0.000 0.785 446 M N -1.056 118.580 119.600 0.060 0.000 2.159 446 M HA -0.115 4.365 4.480 0.000 0.000 0.263 446 M C 2.145 178.436 176.300 -0.016 0.000 1.063 446 M CA 1.890 57.276 55.300 0.144 0.000 1.110 446 M CB -0.909 31.947 32.600 0.427 0.000 1.374 446 M HN -0.082 nan 8.290 nan 0.000 0.411 447 A N 0.589 123.303 122.820 -0.177 0.000 1.902 447 A HA -0.176 4.144 4.320 0.000 0.000 0.217 447 A C 1.935 179.420 177.584 -0.165 0.000 1.181 447 A CA 1.776 53.689 52.037 -0.206 0.000 0.623 447 A CB -0.616 18.157 19.000 -0.379 0.000 0.818 447 A HN 0.536 nan 8.150 nan 0.000 0.443 448 E N -1.118 118.981 120.200 -0.168 0.000 2.152 448 E HA -0.120 4.230 4.350 0.000 0.000 0.192 448 E C 1.739 178.214 176.600 -0.208 0.000 0.983 448 E CA 1.054 57.364 56.400 -0.149 0.000 0.818 448 E CB -0.259 29.377 29.700 -0.107 0.000 0.758 448 E HN 0.634 nan 8.360 nan 0.000 0.467 449 C N 0.282 119.391 119.300 -0.317 0.000 2.522 449 C HA 0.048 4.508 4.460 0.000 0.000 0.271 449 C C 0.634 175.243 174.990 -0.635 0.000 1.425 449 C CA -0.307 58.363 59.018 -0.579 0.000 1.751 449 C CB -0.936 26.169 27.740 -1.058 0.000 1.775 449 C HN 0.470 nan 8.230 nan 0.000 0.557 450 L N -0.905 120.092 121.223 -0.376 0.000 3.843 450 L HA -0.250 4.090 4.340 0.000 0.000 0.411 450 L C 0.883 177.590 176.870 -0.272 0.000 1.205 450 L CA 0.564 55.254 54.840 -0.250 0.000 0.945 450 L CB -2.589 39.351 42.059 -0.198 0.000 1.929 450 L HN 0.385 nan 8.230 nan 0.000 0.934 451 F N -1.417 118.425 119.950 -0.180 0.000 2.161 451 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 451 F C 1.419 176.826 175.800 -0.655 0.000 1.089 451 F CA 1.140 58.897 58.000 -0.404 0.000 1.282 451 F CB -0.020 38.706 39.000 -0.457 0.000 1.010 451 F HN 0.042 nan 8.300 nan 0.000 0.485 452 F N -1.344 118.615 119.950 0.013 0.000 2.579 452 F HA 0.442 4.969 4.527 0.000 0.000 0.324 452 F C -2.252 173.543 175.800 -0.008 0.000 1.058 452 F CA -3.008 54.982 58.000 -0.017 0.000 0.944 452 F CB 0.306 39.303 39.000 -0.005 0.000 1.245 452 F HN -0.480 nan 8.300 nan 0.000 0.477 453 P HA 0.028 nan 4.420 nan 0.000 0.269 453 P C 0.682 178.067 177.300 0.142 0.000 1.209 453 P CA -0.147 63.024 63.100 0.119 0.000 0.776 453 P CB 0.683 32.441 31.700 0.098 0.000 0.876 454 L N 3.410 124.691 121.223 0.096 0.000 2.013 454 L HA -0.269 4.071 4.340 0.000 0.000 0.212 454 L C 1.767 178.713 176.870 0.126 0.000 1.073 454 L CA 2.117 57.019 54.840 0.103 0.000 0.753 454 L CB -1.111 40.992 42.059 0.072 0.000 0.890 454 L HN 0.337 nan 8.230 nan 0.000 0.432 455 E N -0.184 120.076 120.200 0.100 0.000 2.097 455 E HA -0.261 4.089 4.350 0.000 0.000 0.196 455 E C 2.099 178.755 176.600 0.093 0.000 1.000 455 E CA 1.925 58.377 56.400 0.088 0.000 0.804 455 E CB -0.343 29.396 29.700 0.064 0.000 0.740 455 E HN 0.643 nan 8.360 nan 0.000 0.454 456 E N 0.154 120.419 120.200 0.110 0.000 2.107 456 E HA -0.083 4.268 4.350 0.000 0.000 0.191 456 E C 2.001 178.620 176.600 0.032 0.000 0.982 456 E CA 0.399 56.861 56.400 0.104 0.000 0.809 456 E CB -0.074 29.724 29.700 0.164 0.000 0.756 456 E HN 0.194 nan 8.360 nan 0.000 0.459 457 L N 1.000 122.266 121.223 0.072 0.000 2.141 457 L HA -0.179 4.161 4.340 0.000 0.000 0.209 457 L C 2.032 179.069 176.870 0.278 0.000 1.094 457 L CA 1.487 56.388 54.840 0.102 0.000 0.763 457 L CB -0.197 41.994 42.059 0.220 0.000 0.908 457 L HN 0.221 nan 8.230 nan 0.000 0.437 458 Q N -0.071 119.876 119.800 0.245 0.000 2.230 458 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 458 Q C 1.214 177.294 176.000 0.134 0.000 0.963 458 Q CA 1.517 57.475 55.803 0.257 0.000 0.866 458 Q CB 0.131 28.986 28.738 0.195 0.000 0.931 458 Q HN 0.663 nan 8.270 nan 0.000 0.452 459 N N -0.712 118.029 118.700 0.068 0.000 2.280 459 N HA 0.025 4.765 4.740 0.000 0.000 0.192 459 N C 1.012 176.532 175.510 0.017 0.000 1.109 459 N CA 0.225 53.270 53.050 -0.008 0.000 0.855 459 N CB -0.037 38.381 38.487 -0.114 0.000 0.974 459 N HN 0.196 nan 8.380 nan 0.000 0.482 460 I N -0.999 119.554 120.570 -0.028 0.000 2.406 460 I HA -0.008 4.163 4.170 0.000 0.000 0.249 460 I C -0.072 175.709 176.117 -0.560 0.000 1.122 460 I CA 0.934 62.034 61.300 -0.333 0.000 1.431 460 I CB -0.013 37.609 38.000 -0.629 0.000 1.087 460 I HN -0.028 nan 8.210 nan 0.000 0.424 461 F N 0.503 120.458 119.950 0.008 0.000 2.471 461 F HA 0.336 4.863 4.527 0.000 0.000 0.318 461 F C -1.757 174.066 175.800 0.039 0.000 1.308 461 F CA -2.218 55.797 58.000 0.026 0.000 1.162 461 F CB -0.027 38.981 39.000 0.013 0.000 1.383 461 F HN -0.204 nan 8.300 nan 0.000 0.552 462 P HA -0.167 nan 4.420 nan 0.000 0.217 462 P C 0.188 177.558 177.300 0.117 0.000 1.162 462 P CA 1.647 64.809 63.100 0.104 0.000 0.901 462 P CB 0.258 31.973 31.700 0.025 0.000 0.793 463 S N -2.209 113.586 115.700 0.159 0.000 2.486 463 S HA 0.182 4.652 4.470 0.000 0.000 0.144 463 S C 0.553 175.150 174.600 -0.005 0.000 1.542 463 S CA -0.389 57.836 58.200 0.043 0.000 1.262 463 S CB -0.036 63.161 63.200 -0.006 0.000 1.462 463 S HN -0.088 nan 8.310 nan 0.000 0.381 464 L N 2.055 123.235 121.223 -0.072 0.000 2.046 464 L HA -0.052 4.288 4.340 0.000 0.000 0.208 464 L C 1.748 178.544 176.870 -0.123 0.000 1.077 464 L CA 2.115 56.869 54.840 -0.144 0.000 0.747 464 L CB -0.329 41.542 42.059 -0.313 0.000 0.896 464 L HN 0.365 nan 8.230 nan 0.000 0.432 465 D N -0.502 119.846 120.400 -0.087 0.000 2.116 465 D HA -0.243 4.397 4.640 0.000 0.000 0.193 465 D C 2.080 178.372 176.300 -0.013 0.000 0.998 465 D CA 1.547 55.522 54.000 -0.043 0.000 0.836 465 D CB 0.071 40.892 40.800 0.036 0.000 0.951 465 D HN 0.396 nan 8.370 nan 0.000 0.449 466 E N 0.144 120.354 120.200 0.018 0.000 2.208 466 E HA -0.078 4.272 4.350 0.000 0.000 0.193 466 E C 1.927 178.538 176.600 0.019 0.000 0.988 466 E CA 0.108 56.543 56.400 0.059 0.000 0.828 466 E CB -0.285 29.474 29.700 0.098 0.000 0.763 466 E HN 0.101 nan 8.360 nan 0.000 0.478 467 L N 0.302 121.499 121.223 -0.044 0.000 2.046 467 L HA -0.076 4.264 4.340 0.000 0.000 0.208 467 L C 2.024 178.937 176.870 0.071 0.000 1.077 467 L CA 1.559 56.369 54.840 -0.049 0.000 0.747 467 L CB -0.382 41.568 42.059 -0.183 0.000 0.896 467 L HN 0.235 nan 8.230 nan 0.000 0.432 468 I N -0.729 119.848 120.570 0.011 0.000 2.226 468 I HA -0.237 3.933 4.170 0.000 0.000 0.245 468 I C 2.328 178.506 176.117 0.102 0.000 1.100 468 I CA 0.934 62.258 61.300 0.038 0.000 1.374 468 I CB -0.397 37.570 38.000 -0.056 0.000 1.057 468 I HN 0.276 nan 8.210 nan 0.000 0.413 469 E N 0.442 120.690 120.200 0.080 0.000 2.153 469 E HA -0.168 4.182 4.350 0.000 0.000 0.194 469 E C 2.315 178.999 176.600 0.141 0.000 0.988 469 E CA 1.717 58.177 56.400 0.101 0.000 0.811 469 E CB -0.357 29.402 29.700 0.098 0.000 0.746 469 E HN 0.558 nan 8.360 nan 0.000 0.466 470 V N -1.368 118.639 119.914 0.155 0.000 2.535 470 V HA -0.062 4.058 4.120 0.000 0.000 0.246 470 V C 2.122 178.317 176.094 0.169 0.000 1.045 470 V CA 1.186 63.582 62.300 0.160 0.000 1.058 470 V CB -0.649 31.264 31.823 0.151 0.000 0.689 470 V HN 0.165 nan 8.190 nan 0.000 0.461 471 H N 0.828 120.068 119.070 0.283 0.000 2.428 471 H HA 0.047 4.604 4.556 0.000 0.000 0.296 471 H C 2.638 178.122 175.328 0.259 0.000 1.062 471 H CA 1.680 57.945 56.048 0.361 0.000 1.350 471 H CB 0.070 30.076 29.762 0.405 0.000 1.403 471 H HN 0.509 nan 8.280 nan 0.000 0.533 472 S N 0.737 116.602 115.700 0.275 0.000 2.368 472 S HA -0.065 4.405 4.470 0.000 0.000 0.224 472 S C 2.276 176.954 174.600 0.130 0.000 1.029 472 S CA 0.291 58.589 58.200 0.164 0.000 0.988 472 S CB -0.194 63.069 63.200 0.105 0.000 0.838 472 S HN 0.293 nan 8.310 nan 0.000 0.462 473 L N 0.280 121.582 121.223 0.132 0.000 2.083 473 L HA -0.078 4.262 4.340 0.000 0.000 0.209 473 L C 2.079 179.029 176.870 0.133 0.000 1.083 473 L CA 1.485 56.382 54.840 0.096 0.000 0.752 473 L CB -0.354 41.749 42.059 0.073 0.000 0.899 473 L HN 0.376 nan 8.230 nan 0.000 0.433 474 F N -0.086 119.846 119.950 -0.030 0.000 2.102 474 F HA -0.311 4.216 4.527 0.000 0.000 0.298 474 F C 2.467 178.264 175.800 -0.004 0.000 1.105 474 F CA 1.144 59.097 58.000 -0.077 0.000 1.239 474 F CB 0.061 38.983 39.000 -0.130 0.000 0.991 474 F HN -0.008 nan 8.300 nan 0.000 0.474 475 L N 0.361 121.583 121.223 -0.001 0.000 2.013 475 L HA -0.297 4.043 4.340 0.000 0.000 0.212 475 L C 1.895 178.723 176.870 -0.070 0.000 1.073 475 L CA 2.025 56.811 54.840 -0.090 0.000 0.753 475 L CB -0.700 41.368 42.059 0.016 0.000 0.890 475 L HN 0.187 nan 8.230 nan 0.000 0.432 476 D N -0.581 119.815 120.400 -0.008 0.000 2.144 476 D HA -0.156 4.484 4.640 0.000 0.000 0.200 476 D C 2.277 178.566 176.300 -0.017 0.000 0.978 476 D CA 1.018 55.014 54.000 -0.007 0.000 0.833 476 D CB -0.066 40.741 40.800 0.012 0.000 0.961 476 D HN 0.339 nan 8.370 nan 0.000 0.470 477 R N 0.122 120.617 120.500 -0.008 0.000 2.075 477 R HA 0.021 4.361 4.340 0.000 0.000 0.232 477 R C 2.560 178.835 176.300 -0.041 0.000 1.126 477 R CA 0.534 56.631 56.100 -0.005 0.000 0.963 477 R CB -0.355 29.969 30.300 0.039 0.000 0.858 477 R HN 0.182 nan 8.270 nan 0.000 0.435 478 L N 0.257 121.409 121.223 -0.117 0.000 2.042 478 L HA -0.223 4.117 4.340 0.000 0.000 0.210 478 L C 2.504 179.321 176.870 -0.088 0.000 1.076 478 L CA 1.505 56.254 54.840 -0.152 0.000 0.749 478 L CB -0.320 41.552 42.059 -0.312 0.000 0.893 478 L HN 0.262 nan 8.230 nan 0.000 0.432 479 M N -0.879 118.677 119.600 -0.073 0.000 2.200 479 M HA -0.184 4.296 4.480 0.000 0.000 0.265 479 M C 2.330 178.613 176.300 -0.028 0.000 1.066 479 M CA 1.411 56.685 55.300 -0.043 0.000 1.127 479 M CB -0.330 32.250 32.600 -0.033 0.000 1.379 479 M HN 0.112 nan 8.290 nan 0.000 0.420 480 K N 0.659 121.044 120.400 -0.025 0.000 2.057 480 K HA -0.220 4.100 4.320 0.000 0.000 0.207 480 K C 2.186 178.777 176.600 -0.014 0.000 1.049 480 K CA 1.553 57.830 56.287 -0.016 0.000 0.931 480 K CB 0.021 32.514 32.500 -0.012 0.000 0.714 480 K HN 0.002 nan 8.250 nan 0.000 0.440 481 R N 0.968 121.457 120.500 -0.017 0.000 2.115 481 R HA -0.070 4.271 4.340 0.000 0.000 0.226 481 R C 2.161 178.453 176.300 -0.013 0.000 1.100 481 R CA 1.436 57.529 56.100 -0.012 0.000 0.980 481 R CB -0.319 29.975 30.300 -0.010 0.000 0.875 481 R HN 0.106 nan 8.270 nan 0.000 0.445 482 R N 0.078 120.566 120.500 -0.019 0.000 2.092 482 R HA -0.098 4.242 4.340 0.000 0.000 0.231 482 R C 2.070 178.363 176.300 -0.012 0.000 1.119 482 R CA 1.904 57.994 56.100 -0.016 0.000 0.970 482 R CB -0.472 29.815 30.300 -0.022 0.000 0.864 482 R HN 0.304 nan 8.270 nan 0.000 0.440 483 Q N 1.055 120.848 119.800 -0.012 0.000 2.119 483 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 483 Q C 1.465 177.461 176.000 -0.006 0.000 0.972 483 Q CA 2.215 58.013 55.803 -0.008 0.000 0.847 483 Q CB -0.140 28.593 28.738 -0.008 0.000 0.903 483 Q HN 0.724 nan 8.270 nan 0.000 0.433 484 E N -0.584 119.612 120.200 -0.007 0.000 2.481 484 E HA 0.053 4.403 4.350 0.000 0.000 0.195 484 E C -0.140 176.458 176.600 -0.004 0.000 1.047 484 E CA 0.487 56.884 56.400 -0.005 0.000 0.867 484 E CB 0.182 29.879 29.700 -0.005 0.000 0.858 484 E HN 0.272 nan 8.360 nan 0.000 0.513 489 I N -0.408 120.163 120.570 0.002 0.000 2.641 489 I HA 0.169 4.339 4.170 0.000 0.000 0.232 489 I C 0.444 176.563 176.117 0.003 0.000 1.060 489 I CA 0.841 62.143 61.300 0.002 0.000 1.417 489 I CB 0.021 38.023 38.000 0.002 0.000 1.227 489 I HN 0.978 nan 8.210 nan 0.000 0.434 490 E N 2.585 122.788 120.200 0.006 0.000 7.504 490 E HA -0.198 4.152 4.350 0.000 0.000 0.337 490 E C -0.935 175.669 176.600 0.007 0.000 0.701 490 E CA 0.313 56.717 56.400 0.006 0.000 1.302 490 E CB -0.468 29.234 29.700 0.004 0.000 0.927 490 E HN 0.553 nan 8.360 nan 0.000 0.263 491 E N 2.215 122.420 120.200 0.009 0.000 6.822 491 E HA -0.194 4.156 4.350 0.000 0.000 0.220 491 E C 0.293 176.902 176.600 0.015 0.000 1.203 491 E CA 0.910 57.317 56.400 0.011 0.000 1.484 491 E CB -0.628 29.076 29.700 0.007 0.000 0.945 491 E HN 0.559 nan 8.360 nan 0.000 0.289 492 I N 0.478 121.062 120.570 0.023 0.000 4.887 492 I HA 0.107 4.277 4.170 0.000 0.000 0.349 492 I C 1.839 177.985 176.117 0.047 0.000 1.266 492 I CA 0.650 61.971 61.300 0.035 0.000 1.376 492 I CB 0.398 38.421 38.000 0.038 0.000 1.556 492 I HN 0.512 nan 8.210 nan 0.000 0.530 493 G N 1.724 110.545 108.800 0.036 0.000 2.476 493 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 493 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 493 G C 1.206 176.126 174.900 0.033 0.000 1.164 493 G CA 1.452 46.572 45.100 0.035 0.000 0.768 493 G HN 0.580 nan 8.290 nan 0.000 0.560 494 D N 0.675 121.088 120.400 0.023 0.000 2.182 494 D HA -0.107 4.533 4.640 0.000 0.000 0.201 494 D C 2.396 178.707 176.300 0.018 0.000 0.986 494 D CA 1.188 55.196 54.000 0.014 0.000 0.847 494 D CB -0.788 40.016 40.800 0.007 0.000 0.942 494 D HN 0.283 nan 8.370 nan 0.000 0.467 495 V N 0.634 120.572 119.914 0.040 0.000 2.488 495 V HA -0.123 3.997 4.120 0.000 0.000 0.246 495 V C 2.755 178.906 176.094 0.094 0.000 1.046 495 V CA 0.895 63.232 62.300 0.062 0.000 1.053 495 V CB -0.467 31.402 31.823 0.078 0.000 0.679 495 V HN 0.165 nan 8.190 nan 0.000 0.458 496 L N -0.602 120.696 121.223 0.126 0.000 2.046 496 L HA -0.152 4.188 4.340 0.000 0.000 0.208 496 L C 2.329 179.227 176.870 0.046 0.000 1.077 496 L CA 1.467 56.399 54.840 0.154 0.000 0.747 496 L CB -0.610 41.557 42.059 0.181 0.000 0.896 496 L HN 0.261 nan 8.230 nan 0.000 0.432 497 L N -0.225 121.011 121.223 0.022 0.000 2.362 497 L HA -0.132 4.208 4.340 0.000 0.000 0.219 497 L C 2.620 179.447 176.870 -0.072 0.000 1.134 497 L CA 0.700 55.534 54.840 -0.011 0.000 0.807 497 L CB -0.547 41.509 42.059 -0.004 0.000 0.927 497 L HN 0.261 nan 8.230 nan 0.000 0.447 498 A N -0.338 122.426 122.820 -0.093 0.000 2.123 498 A HA -0.099 4.221 4.320 0.000 0.000 0.214 498 A C 2.304 179.749 177.584 -0.231 0.000 1.152 498 A CA 0.762 52.730 52.037 -0.114 0.000 0.728 498 A CB -0.152 18.811 19.000 -0.061 0.000 0.814 498 A HN 0.266 nan 8.150 nan 0.000 0.464 499 R N -1.679 118.552 120.500 -0.448 0.000 2.146 499 R HA 0.232 4.572 4.340 0.000 0.000 0.206 499 R C 0.589 176.279 176.300 -1.017 0.000 1.049 499 R CA 1.306 56.866 56.100 -0.900 0.000 1.029 499 R CB -0.343 28.925 30.300 -1.719 0.000 0.949 499 R HN 0.378 nan 8.270 nan 0.000 0.471 500 F N -0.655 119.037 119.950 -0.430 0.000 2.724 500 F HA 0.381 4.908 4.527 0.000 0.000 0.306 500 F C 0.149 175.831 175.800 -0.196 0.000 1.100 500 F CA -0.600 57.165 58.000 -0.391 0.000 1.255 500 F CB 0.331 39.056 39.000 -0.457 0.000 1.072 500 F HN -0.054 nan 8.300 nan 0.000 0.589 501 D N -1.235 119.157 120.400 -0.014 0.000 2.414 501 D HA 0.541 5.181 4.640 0.000 0.000 0.241 501 D C 0.592 176.883 176.300 -0.015 0.000 1.008 501 D CA 0.766 54.765 54.000 -0.002 0.000 1.001 501 D CB 1.614 42.411 40.800 -0.004 0.000 1.277 501 D HN 0.221 nan 8.370 nan 0.000 0.538 502 G N 0.091 108.889 108.800 -0.004 0.000 2.601 502 G HA2 -0.116 3.844 3.960 0.000 0.000 0.261 502 G HA3 -0.116 3.844 3.960 0.000 0.000 0.261 502 G C 0.961 175.866 174.900 0.008 0.000 1.289 502 G CA 0.888 45.985 45.100 -0.004 0.000 0.920 502 G HN 0.949 nan 8.290 nan 0.000 0.571 503 A N -1.468 121.354 122.820 0.003 0.000 1.902 503 A HA 0.046 4.366 4.320 0.000 0.000 0.217 503 A C 2.181 179.796 177.584 0.052 0.000 1.181 503 A CA 2.358 54.408 52.037 0.021 0.000 0.623 503 A CB -0.494 18.500 19.000 -0.011 0.000 0.818 503 A HN 0.725 nan 8.150 nan 0.000 0.443 504 E N -0.324 119.880 120.200 0.007 0.000 2.085 504 E HA -0.164 4.186 4.350 0.000 0.000 0.194 504 E C 2.180 178.818 176.600 0.063 0.000 0.994 504 E CA 1.209 57.623 56.400 0.024 0.000 0.801 504 E CB -0.708 28.951 29.700 -0.069 0.000 0.743 504 E HN 0.589 nan 8.360 nan 0.000 0.453 505 G N 0.970 109.774 108.800 0.007 0.000 2.446 505 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 505 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 505 G C 1.853 176.825 174.900 0.120 0.000 1.168 505 G CA 1.107 46.228 45.100 0.035 0.000 0.771 505 G HN 0.223 nan 8.290 nan 0.000 0.551 506 S N -0.754 115.006 115.700 0.099 0.000 2.383 506 S HA -0.120 4.350 4.470 0.000 0.000 0.229 506 S C 1.764 176.448 174.600 0.139 0.000 1.030 506 S CA 1.072 59.324 58.200 0.086 0.000 1.002 506 S CB -0.310 62.938 63.200 0.080 0.000 0.829 506 S HN 0.646 nan 8.310 nan 0.000 0.467 507 W N 0.915 122.214 121.300 -0.002 0.000 2.443 507 W HA -0.085 4.575 4.660 -0.000 0.000 0.296 507 W C 1.826 178.346 176.519 0.002 0.000 1.202 507 W CA 0.505 57.845 57.345 -0.008 0.000 1.312 507 W CB -0.477 28.974 29.460 -0.015 0.000 1.120 507 W HN 0.339 nan 8.180 nan 0.000 0.536 508 F N 2.130 122.068 119.950 -0.021 0.000 2.095 508 F HA -0.305 4.222 4.527 0.000 0.000 0.298 508 F C 2.807 178.518 175.800 -0.148 0.000 1.104 508 F CA 2.882 60.794 58.000 -0.146 0.000 1.232 508 F CB -0.915 37.978 39.000 -0.177 0.000 0.987 508 F HN -0.041 nan 8.300 nan 0.000 0.475 509 Q N 0.674 120.502 119.800 0.047 0.000 2.096 509 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 509 Q C 2.403 178.280 176.000 -0.205 0.000 0.982 509 Q CA 2.149 57.915 55.803 -0.062 0.000 0.850 509 Q CB -0.382 28.319 28.738 -0.062 0.000 0.901 509 Q HN 0.532 nan 8.270 nan 0.000 0.422 510 K N -0.228 120.018 120.400 -0.256 0.000 2.097 510 K HA -0.149 4.171 4.320 0.000 0.000 0.206 510 K C 1.886 178.275 176.600 -0.351 0.000 1.049 510 K CA 1.310 57.429 56.287 -0.280 0.000 0.933 510 K CB 0.038 32.342 32.500 -0.327 0.000 0.717 510 K HN 0.256 nan 8.250 nan 0.000 0.442 511 I N 0.394 120.655 120.570 -0.515 0.000 2.339 511 I HA -0.121 4.049 4.170 0.000 0.000 0.245 511 I C 2.421 178.361 176.117 -0.296 0.000 1.096 511 I CA 0.862 61.881 61.300 -0.469 0.000 1.408 511 I CB -1.158 36.489 38.000 -0.587 0.000 1.092 511 I HN 0.196 nan 8.210 nan 0.000 0.423 512 S N 0.328 115.778 115.700 -0.416 0.000 2.383 512 S HA -0.191 4.280 4.470 0.000 0.000 0.229 512 S C 2.305 176.879 174.600 -0.043 0.000 1.030 512 S CA 2.073 60.115 58.200 -0.263 0.000 1.002 512 S CB -0.156 62.763 63.200 -0.469 0.000 0.829 512 S HN 0.455 nan 8.310 nan 0.000 0.467 513 S N 0.228 115.894 115.700 -0.056 0.000 2.387 513 S HA 0.048 4.518 4.470 0.000 0.000 0.226 513 S C 1.955 176.564 174.600 0.015 0.000 1.026 513 S CA 0.763 58.983 58.200 0.033 0.000 0.972 513 S CB -0.224 63.048 63.200 0.120 0.000 0.814 513 S HN 0.515 nan 8.310 nan 0.000 0.477 514 R N -0.529 119.959 120.500 -0.019 0.000 2.083 514 R HA -0.067 4.273 4.340 0.000 0.000 0.237 514 R C 2.057 178.374 176.300 0.029 0.000 1.137 514 R CA 2.091 58.178 56.100 -0.022 0.000 0.951 514 R CB -0.560 29.710 30.300 -0.050 0.000 0.851 514 R HN 0.540 nan 8.270 nan 0.000 0.434 515 F N 0.302 120.205 119.950 -0.078 0.000 2.060 515 F HA -0.268 4.259 4.527 0.000 0.000 0.295 515 F C 2.263 178.046 175.800 -0.028 0.000 1.120 515 F CA 1.503 59.477 58.000 -0.042 0.000 1.205 515 F CB -0.388 38.598 39.000 -0.023 0.000 0.986 515 F HN 0.030 nan 8.300 nan 0.000 0.470 516 C N -0.148 119.279 119.300 0.211 0.000 2.413 516 C HA -0.172 4.288 4.460 0.000 0.000 0.277 516 C C 2.994 177.951 174.990 -0.056 0.000 1.265 516 C CA 1.489 60.562 59.018 0.092 0.000 1.752 516 C CB -1.486 26.333 27.740 0.132 0.000 1.998 516 C HN 0.554 nan 8.230 nan 0.000 0.489 517 S N -0.032 115.632 115.700 -0.060 0.000 2.400 517 S HA -0.117 4.354 4.470 0.000 0.000 0.232 517 S C 1.889 176.414 174.600 -0.125 0.000 1.025 517 S CA 1.146 59.293 58.200 -0.088 0.000 0.993 517 S CB -0.230 62.916 63.200 -0.090 0.000 0.808 517 S HN 0.548 nan 8.310 nan 0.000 0.478 518 R N 1.114 121.506 120.500 -0.180 0.000 2.317 518 R HA 0.153 4.493 4.340 0.000 0.000 0.208 518 R C 2.099 178.305 176.300 -0.158 0.000 0.914 518 R CA 0.006 56.003 56.100 -0.170 0.000 1.060 518 R CB -0.416 29.757 30.300 -0.211 0.000 1.015 518 R HN 0.590 nan 8.270 nan 0.000 0.498 519 Q N 0.905 120.582 119.800 -0.206 0.000 2.096 519 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 519 Q C 1.593 177.520 176.000 -0.121 0.000 0.993 519 Q CA 2.746 58.432 55.803 -0.196 0.000 0.862 519 Q CB 0.081 28.748 28.738 -0.118 0.000 0.915 519 Q HN 0.308 nan 8.270 nan 0.000 0.416 520 S N -0.876 114.787 115.700 -0.062 0.000 2.470 520 S HA -0.077 4.393 4.470 0.000 0.000 0.225 520 S C 1.656 176.238 174.600 -0.030 0.000 1.006 520 S CA 0.383 58.555 58.200 -0.047 0.000 0.934 520 S CB -0.500 62.681 63.200 -0.032 0.000 0.778 520 S HN 0.533 nan 8.310 nan 0.000 0.517 521 F N 3.004 122.859 119.950 -0.158 0.000 2.146 521 F HA 0.166 4.693 4.527 0.000 0.000 0.298 521 F C 2.431 178.112 175.800 -0.198 0.000 1.096 521 F CA 0.933 58.836 58.000 -0.161 0.000 1.275 521 F CB -0.783 38.117 39.000 -0.167 0.000 1.008 521 F HN 0.282 nan 8.300 nan 0.000 0.480 522 A N 1.103 123.795 122.820 -0.214 0.000 1.877 522 A HA -0.148 4.172 4.320 0.000 0.000 0.216 522 A C 2.293 179.657 177.584 -0.366 0.000 1.186 522 A CA 1.936 53.727 52.037 -0.409 0.000 0.620 522 A CB -1.280 17.456 19.000 -0.439 0.000 0.822 522 A HN 0.515 nan 8.150 nan 0.000 0.443 523 L N -0.635 120.444 121.223 -0.240 0.000 2.042 523 L HA -0.230 4.110 4.340 0.000 0.000 0.210 523 L C 2.766 179.543 176.870 -0.155 0.000 1.076 523 L CA 1.943 56.689 54.840 -0.158 0.000 0.749 523 L CB -0.533 41.465 42.059 -0.103 0.000 0.893 523 L HN 0.657 nan 8.230 nan 0.000 0.432 524 E N -0.256 119.825 120.200 -0.198 0.000 2.051 524 E HA -0.246 4.104 4.350 0.000 0.000 0.192 524 E C 2.148 178.610 176.600 -0.230 0.000 0.991 524 E CA 1.086 57.374 56.400 -0.186 0.000 0.799 524 E CB 0.074 29.669 29.700 -0.176 0.000 0.748 524 E HN 0.452 nan 8.360 nan 0.000 0.449 525 Q N 0.073 119.625 119.800 -0.413 0.000 2.079 525 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 525 Q C 2.285 178.234 176.000 -0.086 0.000 0.974 525 Q CA 0.738 56.330 55.803 -0.353 0.000 0.840 525 Q CB -0.218 28.119 28.738 -0.669 0.000 0.898 525 Q HN 0.308 nan 8.270 nan 0.000 0.430 526 L N 0.958 122.143 121.223 -0.064 0.000 2.056 526 L HA -0.104 4.236 4.340 0.000 0.000 0.207 526 L C 2.321 179.310 176.870 0.198 0.000 1.078 526 L CA 1.604 56.553 54.840 0.182 0.000 0.749 526 L CB -0.959 41.191 42.059 0.151 0.000 0.901 526 L HN 0.177 nan 8.230 nan 0.000 0.433 527 K N -0.474 119.965 120.400 0.064 0.000 2.025 527 K HA -0.136 4.184 4.320 0.000 0.000 0.207 527 K C 2.088 178.719 176.600 0.053 0.000 1.049 527 K CA 1.298 57.618 56.287 0.054 0.000 0.933 527 K CB -0.034 32.469 32.500 0.005 0.000 0.714 527 K HN 0.231 nan 8.250 nan 0.000 0.438 528 A N 1.318 124.148 122.820 0.016 0.000 1.940 528 A HA -0.225 4.096 4.320 0.000 0.000 0.219 528 A C 2.026 179.626 177.584 0.028 0.000 1.176 528 A CA 1.932 53.974 52.037 0.008 0.000 0.631 528 A CB -0.440 18.545 19.000 -0.025 0.000 0.814 528 A HN 0.357 nan 8.150 nan 0.000 0.446 529 K N -0.604 119.826 120.400 0.051 0.000 2.103 529 K HA -0.119 4.201 4.320 0.000 0.000 0.204 529 K C 2.179 178.890 176.600 0.185 0.000 1.052 529 K CA 1.338 57.624 56.287 -0.002 0.000 0.945 529 K CB -0.158 32.153 32.500 -0.314 0.000 0.722 529 K HN 0.616 nan 8.250 nan 0.000 0.443 530 Q N -0.433 119.554 119.800 0.311 0.000 2.226 530 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 530 Q C 1.927 177.989 176.000 0.103 0.000 0.975 530 Q CA 1.213 57.148 55.803 0.221 0.000 0.866 530 Q CB 0.071 28.884 28.738 0.126 0.000 0.915 530 Q HN 0.101 nan 8.270 nan 0.000 0.440 531 R N 0.122 120.666 120.500 0.074 0.000 2.173 531 R HA 0.004 4.344 4.340 0.000 0.000 0.208 531 R C 1.965 178.285 176.300 0.034 0.000 1.035 531 R CA 0.798 56.923 56.100 0.041 0.000 1.004 531 R CB 0.301 30.618 30.300 0.029 0.000 0.917 531 R HN -0.095 nan 8.270 nan 0.000 0.462 532 K N -0.121 120.299 120.400 0.034 0.000 2.287 532 K HA 0.005 4.325 4.320 0.000 0.000 0.199 532 K C -0.552 176.060 176.600 0.021 0.000 1.061 532 K CA 0.703 57.000 56.287 0.016 0.000 0.976 532 K CB 0.424 32.922 32.500 -0.003 0.000 0.898 532 K HN -0.048 nan 8.250 nan 0.000 0.492 533 D N 1.427 121.850 120.400 0.039 0.000 2.460 533 D HA 0.248 4.888 4.640 0.000 0.000 0.232 533 D C -2.065 174.286 176.300 0.085 0.000 1.079 533 D CA -2.461 51.571 54.000 0.053 0.000 0.864 533 D CB 1.830 42.649 40.800 0.031 0.000 1.048 533 D HN -0.103 nan 8.370 nan 0.000 0.523 534 P HA -0.165 nan 4.420 nan 0.000 0.217 534 P C 1.317 178.665 177.300 0.080 0.000 1.148 534 P CA 0.904 64.039 63.100 0.059 0.000 0.828 534 P CB 0.257 31.985 31.700 0.047 0.000 0.783 535 R N -1.192 119.382 120.500 0.124 0.000 2.066 535 R HA -0.148 4.193 4.340 0.000 0.000 0.232 535 R C 2.131 178.539 176.300 0.180 0.000 1.131 535 R CA 1.377 57.592 56.100 0.191 0.000 0.955 535 R CB -0.989 29.474 30.300 0.271 0.000 0.851 535 R HN 0.083 nan 8.270 nan 0.000 0.432 536 F N 0.892 120.766 119.950 -0.125 0.000 2.206 536 F HA -0.152 4.375 4.527 0.000 0.000 0.298 536 F C 2.368 178.081 175.800 -0.145 0.000 1.090 536 F CA 1.172 58.884 58.000 -0.479 0.000 1.323 536 F CB -0.755 37.840 39.000 -0.675 0.000 1.028 536 F HN 0.195 nan 8.300 nan 0.000 0.492 537 C N 0.668 119.916 119.300 -0.086 0.000 2.413 537 C HA -0.147 4.313 4.460 0.000 0.000 0.276 537 C C 3.092 178.011 174.990 -0.119 0.000 1.236 537 C CA 1.681 60.632 59.018 -0.111 0.000 1.735 537 C CB -1.726 26.009 27.740 -0.009 0.000 2.031 537 C HN 0.581 nan 8.230 nan 0.000 0.474 538 A N -1.041 121.754 122.820 -0.041 0.000 2.019 538 A HA -0.090 4.230 4.320 0.000 0.000 0.219 538 A C 1.960 179.513 177.584 -0.053 0.000 1.164 538 A CA 1.729 53.751 52.037 -0.025 0.000 0.644 538 A CB -0.904 18.113 19.000 0.027 0.000 0.805 538 A HN 0.754 nan 8.150 nan 0.000 0.449 539 F N 0.464 120.295 119.950 -0.199 0.000 2.098 539 F HA -0.088 4.439 4.527 0.000 0.000 0.294 539 F C 2.157 177.802 175.800 -0.259 0.000 1.107 539 F CA 1.817 59.706 58.000 -0.185 0.000 1.234 539 F CB -0.380 38.515 39.000 -0.174 0.000 1.002 539 F HN 0.007 nan 8.300 nan 0.000 0.472 540 V N 0.992 120.687 119.914 -0.365 0.000 2.287 540 V HA -0.371 3.749 4.120 0.000 0.000 0.248 540 V C 2.395 178.371 176.094 -0.196 0.000 1.053 540 V CA 2.428 64.566 62.300 -0.271 0.000 1.027 540 V CB -1.033 30.634 31.823 -0.261 0.000 0.646 540 V HN 0.429 nan 8.190 nan 0.000 0.447 541 Q N -0.760 118.938 119.800 -0.170 0.000 2.152 541 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 541 Q C 2.420 178.331 176.000 -0.148 0.000 0.985 541 Q CA 1.760 57.494 55.803 -0.115 0.000 0.863 541 Q CB -0.192 28.495 28.738 -0.084 0.000 0.904 541 Q HN 0.632 nan 8.270 nan 0.000 0.422 542 E N -0.165 119.893 120.200 -0.237 0.000 2.107 542 E HA -0.110 4.240 4.350 0.000 0.000 0.191 542 E C 1.815 178.230 176.600 -0.308 0.000 0.982 542 E CA 0.865 57.116 56.400 -0.248 0.000 0.809 542 E CB 0.088 29.630 29.700 -0.264 0.000 0.756 542 E HN 0.323 nan 8.360 nan 0.000 0.459 543 A N 1.072 123.608 122.820 -0.473 0.000 1.929 543 A HA -0.136 4.185 4.320 0.000 0.000 0.216 543 A C 1.830 179.292 177.584 -0.204 0.000 1.176 543 A CA 1.073 52.792 52.037 -0.531 0.000 0.628 543 A CB -0.314 18.039 19.000 -1.078 0.000 0.816 543 A HN 0.190 nan 8.150 nan 0.000 0.444 544 E N 0.446 120.618 120.200 -0.047 0.000 2.338 544 E HA -0.097 4.254 4.350 0.000 0.000 0.197 544 E C 1.837 178.440 176.600 0.005 0.000 1.007 544 E CA 0.962 57.404 56.400 0.070 0.000 0.849 544 E CB -0.095 29.651 29.700 0.076 0.000 0.774 544 E HN 0.768 nan 8.360 nan 0.000 0.506 545 S N 0.245 115.915 115.700 -0.050 0.000 2.593 545 S HA 0.074 4.544 4.470 0.000 0.000 0.217 545 S C 0.802 175.376 174.600 -0.042 0.000 0.966 545 S CA -0.261 57.913 58.200 -0.043 0.000 0.914 545 S CB 0.122 63.289 63.200 -0.056 0.000 0.776 545 S HN 0.022 nan 8.310 nan 0.000 0.523 546 R N 1.778 122.247 120.500 -0.051 0.000 2.390 546 R HA 0.289 4.629 4.340 0.000 0.000 0.291 546 R C -1.738 174.553 176.300 -0.015 0.000 1.070 546 R CA -1.999 54.073 56.100 -0.047 0.000 1.014 546 R CB 0.262 30.515 30.300 -0.080 0.000 1.007 546 R HN 0.097 nan 8.270 nan 0.000 0.466 547 P HA -0.217 nan 4.420 nan 0.000 0.218 547 P C 0.716 178.022 177.300 0.011 0.000 1.154 547 P CA 1.524 64.624 63.100 -0.000 0.000 0.872 547 P CB 0.160 31.858 31.700 -0.003 0.000 0.790 548 R N -1.466 119.041 120.500 0.012 0.000 2.241 548 R HA -0.077 4.263 4.340 0.000 0.000 0.224 548 R C 2.119 178.447 176.300 0.048 0.000 1.101 548 R CA 0.945 57.061 56.100 0.026 0.000 0.995 548 R CB -0.942 29.374 30.300 0.026 0.000 0.870 548 R HN 0.244 nan 8.270 nan 0.000 0.463 549 C N 1.007 120.342 119.300 0.058 0.000 2.432 549 C HA -0.017 4.443 4.460 0.000 0.000 0.282 549 C C 0.549 175.571 174.990 0.054 0.000 1.388 549 C CA 0.156 59.227 59.018 0.088 0.000 1.777 549 C CB -1.016 26.791 27.740 0.112 0.000 1.882 549 C HN 0.595 nan 8.230 nan 0.000 0.520 550 R N 0.343 120.864 120.500 0.035 0.000 3.158 550 R HA -0.297 4.043 4.340 0.000 0.000 0.244 550 R C 0.246 176.560 176.300 0.023 0.000 0.900 550 R CA 1.150 57.264 56.100 0.024 0.000 0.618 550 R CB -2.491 27.821 30.300 0.020 0.000 1.061 550 R HN 0.642 nan 8.270 nan 0.000 0.471 551 R N -1.824 118.690 120.500 0.023 0.000 3.977 551 R HA -0.166 4.174 4.340 0.000 0.000 0.428 551 R C 0.235 176.548 176.300 0.021 0.000 1.079 551 R CA 1.851 57.962 56.100 0.019 0.000 1.269 551 R CB -0.884 29.423 30.300 0.013 0.000 1.856 551 R HN 0.551 nan 8.270 nan 0.000 0.551 552 L N 1.696 122.936 121.223 0.027 0.000 2.380 552 L HA 0.149 4.489 4.340 0.000 0.000 0.273 552 L C 0.980 177.864 176.870 0.024 0.000 1.138 552 L CA 0.267 55.119 54.840 0.020 0.000 0.832 552 L CB 0.946 43.015 42.059 0.016 0.000 1.124 552 L HN 0.187 nan 8.230 nan 0.000 0.454 553 Q N 0.935 120.738 119.800 0.004 0.000 2.256 553 Q HA 0.076 4.416 4.340 0.000 0.000 0.232 553 Q C 0.884 176.835 176.000 -0.081 0.000 0.965 553 Q CA -0.744 55.055 55.803 -0.006 0.000 0.908 553 Q CB 1.382 30.116 28.738 -0.006 0.000 1.209 553 Q HN 0.449 nan 8.270 nan 0.000 0.489 554 L N 2.580 123.706 121.223 -0.161 0.000 2.051 554 L HA -0.279 4.061 4.340 0.000 0.000 0.214 554 L C 2.019 178.796 176.870 -0.155 0.000 1.076 554 L CA 2.181 56.809 54.840 -0.353 0.000 0.758 554 L CB -0.524 41.343 42.059 -0.320 0.000 0.890 554 L HN 0.696 nan 8.230 nan 0.000 0.433 555 K N -2.139 118.215 120.400 -0.076 0.000 2.288 555 K HA -0.093 4.227 4.320 0.000 0.000 0.201 555 K C 1.289 177.872 176.600 -0.029 0.000 1.048 555 K CA 1.372 57.632 56.287 -0.044 0.000 0.956 555 K CB -0.388 32.095 32.500 -0.028 0.000 0.746 555 K HN 0.330 nan 8.250 nan 0.000 0.461 556 D N 1.030 121.413 120.400 -0.029 0.000 2.249 556 D HA 0.008 4.648 4.640 0.000 0.000 0.205 556 D C 1.885 178.186 176.300 0.001 0.000 0.962 556 D CA 0.922 54.916 54.000 -0.009 0.000 0.860 556 D CB 0.044 40.840 40.800 -0.006 0.000 0.955 556 D HN 0.334 nan 8.370 nan 0.000 0.505 557 M N 0.008 119.597 119.600 -0.020 0.000 2.288 557 M HA 0.020 4.500 4.480 0.000 0.000 0.266 557 M C 2.155 178.503 176.300 0.079 0.000 1.072 557 M CA 0.759 56.061 55.300 0.003 0.000 1.132 557 M CB 0.097 32.666 32.600 -0.052 0.000 1.386 557 M HN -0.068 nan 8.290 nan 0.000 0.432 558 I N 0.470 121.093 120.570 0.089 0.000 2.202 558 I HA -0.161 4.009 4.170 0.000 0.000 0.242 558 I C -0.654 175.582 176.117 0.200 0.000 1.091 558 I CA 1.195 62.605 61.300 0.183 0.000 1.368 558 I CB -1.510 36.520 38.000 0.052 0.000 1.058 558 I HN 0.126 nan 8.210 nan 0.000 0.410 559 P HA -0.121 nan 4.420 nan 0.000 0.236 559 P C 1.403 178.778 177.300 0.125 0.000 1.172 559 P CA 1.200 64.358 63.100 0.096 0.000 0.759 559 P CB -0.250 31.476 31.700 0.044 0.000 0.843 560 T N -1.026 113.617 114.554 0.147 0.000 2.995 560 T HA -0.106 4.244 4.350 0.000 0.000 0.269 560 T C 1.699 176.526 174.700 0.211 0.000 1.091 560 T CA 1.027 63.213 62.100 0.142 0.000 1.128 560 T CB -0.276 68.658 68.868 0.111 0.000 0.891 560 T HN 0.040 nan 8.240 nan 0.000 0.492 561 E N 0.890 121.243 120.200 0.255 0.000 2.046 561 E HA -0.052 4.298 4.350 0.000 0.000 0.190 561 E C 1.996 178.687 176.600 0.152 0.000 0.982 561 E CA 1.102 57.643 56.400 0.235 0.000 0.800 561 E CB -0.380 29.449 29.700 0.216 0.000 0.756 561 E HN 0.407 nan 8.360 nan 0.000 0.449 562 M N 0.475 120.169 119.600 0.157 0.000 2.086 562 M HA -0.169 4.311 4.480 0.000 0.000 0.261 562 M C 1.920 178.249 176.300 0.048 0.000 1.067 562 M CA 1.793 57.155 55.300 0.102 0.000 1.116 562 M CB -0.223 32.429 32.600 0.086 0.000 1.348 562 M HN 0.107 nan 8.290 nan 0.000 0.407 563 Q N -0.780 119.041 119.800 0.035 0.000 2.135 563 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 563 Q C 2.209 178.158 176.000 -0.085 0.000 0.981 563 Q CA 1.953 57.749 55.803 -0.010 0.000 0.856 563 Q CB -0.433 28.308 28.738 0.004 0.000 0.902 563 Q HN 0.583 nan 8.270 nan 0.000 0.425 564 R N 0.812 121.228 120.500 -0.141 0.000 2.115 564 R HA -0.053 4.287 4.340 0.000 0.000 0.226 564 R C 1.925 177.966 176.300 -0.432 0.000 1.100 564 R CA 0.726 56.605 56.100 -0.369 0.000 0.980 564 R CB -0.087 29.835 30.300 -0.630 0.000 0.875 564 R HN 0.198 nan 8.270 nan 0.000 0.445 565 L N 0.494 121.654 121.223 -0.106 0.000 2.141 565 L HA -0.108 4.232 4.340 0.000 0.000 0.209 565 L C 2.335 179.208 176.870 0.004 0.000 1.094 565 L CA 1.769 56.656 54.840 0.078 0.000 0.763 565 L CB -0.584 41.589 42.059 0.190 0.000 0.908 565 L HN 0.461 nan 8.230 nan 0.000 0.437 566 T N -4.096 110.434 114.554 -0.040 0.000 3.023 566 T HA -0.070 4.280 4.350 0.000 0.000 0.266 566 T C 1.832 176.497 174.700 -0.059 0.000 1.093 566 T CA 0.387 62.473 62.100 -0.024 0.000 1.129 566 T CB -0.006 68.854 68.868 -0.014 0.000 0.899 566 T HN 0.122 nan 8.240 nan 0.000 0.491 567 K N 0.052 120.364 120.400 -0.147 0.000 2.186 567 K HA 0.080 4.400 4.320 0.000 0.000 0.202 567 K C 1.862 178.402 176.600 -0.101 0.000 1.052 567 K CA 0.557 56.757 56.287 -0.145 0.000 0.965 567 K CB -0.380 32.000 32.500 -0.200 0.000 0.746 567 K HN 0.403 nan 8.250 nan 0.000 0.457 568 Y N 1.102 121.380 120.300 -0.037 0.000 2.069 568 Y HA -0.183 4.367 4.550 0.000 0.000 0.278 568 Y C -0.635 175.187 175.900 -0.129 0.000 1.175 568 Y CA 1.260 59.294 58.100 -0.110 0.000 1.134 568 Y CB -1.935 36.358 38.460 -0.278 0.000 0.965 568 Y HN 0.157 nan 8.280 nan 0.000 0.498 569 P HA -0.167 nan 4.420 nan 0.000 0.215 569 P C 1.736 179.039 177.300 0.006 0.000 1.153 569 P CA 1.624 64.721 63.100 -0.004 0.000 0.853 569 P CB -0.147 31.550 31.700 -0.006 0.000 0.788 570 L N -1.631 119.598 121.223 0.009 0.000 2.012 570 L HA -0.192 4.148 4.340 0.000 0.000 0.210 570 L C 2.488 179.370 176.870 0.019 0.000 1.073 570 L CA 1.577 56.422 54.840 0.007 0.000 0.748 570 L CB -1.239 40.819 42.059 -0.001 0.000 0.891 570 L HN -0.006 nan 8.230 nan 0.000 0.431 571 L N -0.826 120.420 121.223 0.039 0.000 2.027 571 L HA -0.225 4.115 4.340 0.000 0.000 0.206 571 L C 2.553 179.456 176.870 0.055 0.000 1.074 571 L CA 0.907 55.782 54.840 0.059 0.000 0.745 571 L CB -0.430 41.694 42.059 0.109 0.000 0.898 571 L HN 0.178 nan 8.230 nan 0.000 0.433 572 L N -0.628 120.624 121.223 0.048 0.000 2.056 572 L HA -0.200 4.140 4.340 0.000 0.000 0.207 572 L C 2.638 179.513 176.870 0.010 0.000 1.078 572 L CA 1.618 56.472 54.840 0.024 0.000 0.749 572 L CB -0.756 41.288 42.059 -0.024 0.000 0.901 572 L HN 0.227 nan 8.230 nan 0.000 0.433 573 Q N -1.477 118.324 119.800 0.002 0.000 2.077 573 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 573 Q C 2.498 178.502 176.000 0.005 0.000 0.989 573 Q CA 2.079 57.882 55.803 -0.001 0.000 0.853 573 Q CB -0.385 28.352 28.738 -0.002 0.000 0.907 573 Q HN 0.469 nan 8.270 nan 0.000 0.418 574 S N 0.050 115.757 115.700 0.011 0.000 2.368 574 S HA -0.115 4.355 4.470 0.000 0.000 0.224 574 S C 1.870 176.478 174.600 0.014 0.000 1.029 574 S CA 0.803 59.010 58.200 0.012 0.000 0.988 574 S CB -0.172 63.036 63.200 0.014 0.000 0.838 574 S HN 0.296 nan 8.310 nan 0.000 0.462 575 I N 1.297 121.879 120.570 0.020 0.000 2.142 575 I HA -0.095 4.075 4.170 0.000 0.000 0.240 575 I C 2.775 178.901 176.117 0.015 0.000 1.078 575 I CA 1.116 62.428 61.300 0.021 0.000 1.343 575 I CB -1.197 36.822 38.000 0.031 0.000 1.046 575 I HN 0.445 nan 8.210 nan 0.000 0.405 576 G N 1.214 110.021 108.800 0.012 0.000 2.599 576 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 576 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 576 G C 1.459 176.362 174.900 0.004 0.000 1.193 576 G CA 1.215 46.319 45.100 0.006 0.000 0.778 576 G HN 0.620 nan 8.290 nan 0.000 0.589 577 Q N -0.138 119.665 119.800 0.004 0.000 2.515 577 Q HA 0.071 4.411 4.340 0.000 0.000 0.212 577 Q C 1.005 177.007 176.000 0.004 0.000 0.970 577 Q CA 0.784 56.588 55.803 0.002 0.000 0.941 577 Q CB -0.046 28.693 28.738 0.001 0.000 0.998 577 Q HN 0.376 nan 8.270 nan 0.000 0.518 578 N N 0.624 119.327 118.700 0.006 0.000 2.187 578 N HA 0.092 4.832 4.740 0.000 0.000 0.212 578 N C -0.745 174.769 175.510 0.006 0.000 1.152 578 N CA 0.151 53.204 53.050 0.006 0.000 0.872 578 N CB 1.187 39.678 38.487 0.007 0.000 1.025 578 N HN 0.078 nan 8.380 nan 0.000 0.514 579 T N 0.540 115.098 114.554 0.006 0.000 2.743 579 T HA 0.194 4.544 4.350 0.000 0.000 0.293 579 T C 1.240 175.943 174.700 0.004 0.000 0.945 579 T CA -0.153 61.951 62.100 0.006 0.000 1.030 579 T CB 2.043 70.916 68.868 0.007 0.000 0.912 579 T HN 0.085 nan 8.240 nan 0.000 0.483 580 E N 1.712 121.914 120.200 0.004 0.000 2.033 580 E HA -0.047 4.303 4.350 0.000 0.000 0.189 580 E C 0.774 177.375 176.600 0.002 0.000 0.979 580 E CA 0.482 56.884 56.400 0.003 0.000 0.802 580 E CB 0.245 29.947 29.700 0.002 0.000 0.763 580 E HN 0.760 nan 8.360 nan 0.000 0.449 581 E N 1.604 121.806 120.200 0.003 0.000 2.316 581 E HA 0.002 4.352 4.350 0.000 0.000 0.275 581 E C -1.992 174.609 176.600 0.002 0.000 1.029 581 E CA -1.458 54.944 56.400 0.002 0.000 0.871 581 E CB 1.010 30.711 29.700 0.002 0.000 1.022 581 E HN -0.126 nan 8.360 nan 0.000 0.418 582 P HA -0.192 nan 4.420 nan 0.000 0.216 582 P C 1.257 178.557 177.300 0.001 0.000 1.153 582 P CA 1.796 64.896 63.100 0.001 0.000 0.844 582 P CB -0.127 31.573 31.700 -0.000 0.000 0.787 583 T N -2.083 112.472 114.554 0.001 0.000 2.821 583 T HA -0.158 4.192 4.350 0.000 0.000 0.267 583 T C 1.930 176.631 174.700 0.002 0.000 1.046 583 T CA 1.458 63.559 62.100 0.001 0.000 1.139 583 T CB -0.823 68.045 68.868 0.000 0.000 0.871 583 T HN -0.022 nan 8.240 nan 0.000 0.454 584 E N 1.576 121.778 120.200 0.003 0.000 2.038 584 E HA -0.140 4.210 4.350 0.000 0.000 0.195 584 E C 2.483 179.086 176.600 0.006 0.000 1.000 584 E CA 1.390 57.793 56.400 0.006 0.000 0.803 584 E CB -0.471 29.233 29.700 0.007 0.000 0.750 584 E HN 0.512 nan 8.360 nan 0.000 0.448 585 R N 0.216 120.718 120.500 0.004 0.000 2.103 585 R HA -0.232 4.108 4.340 0.000 0.000 0.242 585 R C 2.397 178.698 176.300 0.001 0.000 1.142 585 R CA 1.959 58.061 56.100 0.003 0.000 0.960 585 R CB -0.330 29.971 30.300 0.002 0.000 0.858 585 R HN 0.404 nan 8.270 nan 0.000 0.439 586 E N 0.487 120.687 120.200 0.000 0.000 2.077 586 E HA -0.210 4.140 4.350 0.000 0.000 0.193 586 E C 1.730 178.329 176.600 -0.001 0.000 0.989 586 E CA 1.405 57.804 56.400 -0.002 0.000 0.800 586 E CB 0.127 29.826 29.700 -0.002 0.000 0.746 586 E HN 0.284 nan 8.360 nan 0.000 0.452 587 K N 0.038 120.439 120.400 0.002 0.000 2.032 587 K HA -0.143 4.177 4.320 0.000 0.000 0.209 587 K C 2.196 178.799 176.600 0.006 0.000 1.048 587 K CA 1.619 57.909 56.287 0.004 0.000 0.927 587 K CB -0.105 32.400 32.500 0.008 0.000 0.712 587 K HN 0.065 nan 8.250 nan 0.000 0.441 588 V N 1.711 121.630 119.914 0.008 0.000 2.358 588 V HA -0.216 3.904 4.120 0.000 0.000 0.246 588 V C 1.935 178.027 176.094 -0.005 0.000 1.047 588 V CA 1.750 64.055 62.300 0.009 0.000 1.035 588 V CB -0.431 31.400 31.823 0.014 0.000 0.658 588 V HN 0.326 nan 8.190 nan 0.000 0.452 589 E N -0.176 120.020 120.200 -0.006 0.000 2.150 589 E HA -0.207 4.143 4.350 0.000 0.000 0.193 589 E C 2.079 178.667 176.600 -0.020 0.000 0.985 589 E CA 1.060 57.452 56.400 -0.014 0.000 0.814 589 E CB -0.160 29.534 29.700 -0.010 0.000 0.752 589 E HN 0.435 nan 8.360 nan 0.000 0.466 590 L N 0.617 121.831 121.223 -0.015 0.000 2.093 590 L HA -0.049 4.291 4.340 0.000 0.000 0.208 590 L C 2.102 178.956 176.870 -0.026 0.000 1.085 590 L CA 1.753 56.582 54.840 -0.017 0.000 0.755 590 L CB -0.369 41.684 42.059 -0.010 0.000 0.904 590 L HN 0.014 nan 8.230 nan 0.000 0.435 591 A N -0.640 122.165 122.820 -0.025 0.000 1.968 591 A HA 0.059 4.379 4.320 0.000 0.000 0.217 591 A C 2.428 179.940 177.584 -0.121 0.000 1.169 591 A CA 1.265 53.276 52.037 -0.043 0.000 0.638 591 A CB -0.947 18.053 19.000 -0.000 0.000 0.812 591 A HN 0.530 nan 8.150 nan 0.000 0.446 592 A N -0.102 122.665 122.820 -0.088 0.000 1.902 592 A HA -0.148 4.172 4.320 0.000 0.000 0.217 592 A C 1.974 179.502 177.584 -0.092 0.000 1.181 592 A CA 2.125 54.103 52.037 -0.098 0.000 0.623 592 A CB -0.421 18.547 19.000 -0.053 0.000 0.818 592 A HN 0.494 nan 8.150 nan 0.000 0.443 593 E N -0.136 120.025 120.200 -0.065 0.000 2.047 593 E HA -0.152 4.198 4.350 0.000 0.000 0.191 593 E C 1.925 178.491 176.600 -0.057 0.000 0.987 593 E CA 1.601 57.970 56.400 -0.051 0.000 0.799 593 E CB -0.887 28.791 29.700 -0.036 0.000 0.752 593 E HN 0.551 nan 8.360 nan 0.000 0.449 594 C N -0.163 119.100 119.300 -0.062 0.000 2.401 594 C HA -0.220 4.240 4.460 0.000 0.000 0.276 594 C C 2.909 177.845 174.990 -0.091 0.000 1.233 594 C CA 1.045 60.032 59.018 -0.051 0.000 1.753 594 C CB -1.214 26.513 27.740 -0.022 0.000 2.029 594 C HN 0.584 nan 8.230 nan 0.000 0.478 595 C N -0.035 119.138 119.300 -0.212 0.000 2.435 595 C HA -0.059 4.401 4.460 0.000 0.000 0.279 595 C C 2.805 177.752 174.990 -0.073 0.000 1.321 595 C CA 0.681 59.537 59.018 -0.270 0.000 1.752 595 C CB -1.322 26.157 27.740 -0.436 0.000 1.959 595 C HN 0.594 nan 8.230 nan 0.000 0.500 596 R N 0.793 121.264 120.500 -0.049 0.000 2.073 596 R HA -0.098 4.242 4.340 0.000 0.000 0.229 596 R C 2.061 178.390 176.300 0.048 0.000 1.120 596 R CA 1.236 57.338 56.100 0.004 0.000 0.967 596 R CB -0.281 30.010 30.300 -0.015 0.000 0.862 596 R HN 0.631 nan 8.270 nan 0.000 0.436 597 E N 0.726 120.944 120.200 0.029 0.000 2.077 597 E HA -0.166 4.184 4.350 0.000 0.000 0.193 597 E C 1.994 178.687 176.600 0.156 0.000 0.989 597 E CA 1.090 57.533 56.400 0.071 0.000 0.800 597 E CB -0.102 29.620 29.700 0.036 0.000 0.746 597 E HN 0.282 nan 8.360 nan 0.000 0.452 598 I N 1.082 121.726 120.570 0.123 0.000 2.118 598 I HA -0.314 3.856 4.170 0.000 0.000 0.241 598 I C 2.523 178.766 176.117 0.211 0.000 1.070 598 I CA 1.073 62.476 61.300 0.172 0.000 1.327 598 I CB -0.262 37.860 38.000 0.204 0.000 1.034 598 I HN 0.195 nan 8.210 nan 0.000 0.405 599 L N 0.133 121.461 121.223 0.175 0.000 2.046 599 L HA -0.293 4.047 4.340 0.000 0.000 0.208 599 L C 2.820 179.785 176.870 0.158 0.000 1.077 599 L CA 1.731 56.664 54.840 0.156 0.000 0.747 599 L CB -0.723 41.407 42.059 0.119 0.000 0.896 599 L HN 0.456 nan 8.230 nan 0.000 0.432 600 H N -1.146 117.970 119.070 0.075 0.000 2.353 600 H HA -0.278 4.278 4.556 0.000 0.000 0.300 600 H C 2.145 177.518 175.328 0.075 0.000 1.090 600 H CA 2.299 58.383 56.048 0.059 0.000 1.327 600 H CB -0.030 29.762 29.762 0.050 0.000 1.383 600 H HN 0.583 nan 8.280 nan 0.000 0.508 601 H N -0.088 119.056 119.070 0.123 0.000 2.389 601 H HA -0.054 4.502 4.556 0.000 0.000 0.299 601 H C 2.321 177.647 175.328 -0.004 0.000 1.081 601 H CA 1.745 57.826 56.048 0.055 0.000 1.345 601 H CB -0.021 29.792 29.762 0.085 0.000 1.393 601 H HN 0.084 nan 8.280 nan 0.000 0.520 602 V N 1.110 121.121 119.914 0.163 0.000 2.307 602 V HA -0.250 3.870 4.120 0.000 0.000 0.245 602 V C 2.045 178.117 176.094 -0.037 0.000 1.045 602 V CA 1.858 64.209 62.300 0.083 0.000 1.024 602 V CB -0.485 31.419 31.823 0.135 0.000 0.651 602 V HN 0.572 nan 8.190 nan 0.000 0.449 603 N N 0.084 118.756 118.700 -0.048 0.000 2.205 603 N HA -0.216 4.524 4.740 0.000 0.000 0.186 603 N C 1.893 177.312 175.510 -0.151 0.000 1.015 603 N CA 1.514 54.511 53.050 -0.089 0.000 0.862 603 N CB -0.288 38.142 38.487 -0.094 0.000 0.986 603 N HN 0.525 nan 8.380 nan 0.000 0.429 604 Q N 0.647 120.310 119.800 -0.227 0.000 2.137 604 Q HA 0.174 4.514 4.340 0.000 0.000 0.198 604 Q C 1.762 177.633 176.000 -0.216 0.000 0.960 604 Q CA 1.356 57.013 55.803 -0.243 0.000 0.847 604 Q CB -0.348 28.212 28.738 -0.297 0.000 0.915 604 Q HN 0.302 nan 8.270 nan 0.000 0.448 605 A N -0.609 122.056 122.820 -0.258 0.000 2.015 605 A HA -0.053 4.267 4.320 0.000 0.000 0.219 605 A C 2.178 179.683 177.584 -0.131 0.000 1.163 605 A CA 1.325 53.234 52.037 -0.212 0.000 0.646 605 A CB -0.547 18.315 19.000 -0.229 0.000 0.806 605 A HN 0.255 nan 8.150 nan 0.000 0.448 606 V N 0.034 119.884 119.914 -0.107 0.000 2.358 606 V HA -0.217 3.903 4.120 0.000 0.000 0.246 606 V C 2.669 178.712 176.094 -0.084 0.000 1.047 606 V CA 2.307 64.558 62.300 -0.081 0.000 1.035 606 V CB -0.726 31.061 31.823 -0.059 0.000 0.658 606 V HN 0.655 nan 8.190 nan 0.000 0.452 607 R N 0.897 121.342 120.500 -0.091 0.000 2.075 607 R HA -0.143 4.197 4.340 0.000 0.000 0.232 607 R C 1.843 178.094 176.300 -0.082 0.000 1.126 607 R CA 1.916 57.968 56.100 -0.081 0.000 0.963 607 R CB -0.857 29.392 30.300 -0.085 0.000 0.858 607 R HN 0.496 nan 8.270 nan 0.000 0.435 608 D N -0.124 120.219 120.400 -0.096 0.000 2.123 608 D HA -0.184 4.456 4.640 0.000 0.000 0.196 608 D C 1.724 177.971 176.300 -0.089 0.000 0.992 608 D CA 1.648 55.594 54.000 -0.089 0.000 0.833 608 D CB -0.246 40.494 40.800 -0.099 0.000 0.954 608 D HN 0.252 nan 8.370 nan 0.000 0.455 609 M N 0.835 120.376 119.600 -0.099 0.000 2.156 609 M HA -0.080 4.400 4.480 0.000 0.000 0.264 609 M C 1.727 177.965 176.300 -0.104 0.000 1.067 609 M CA 1.506 56.739 55.300 -0.112 0.000 1.131 609 M CB -0.081 32.444 32.600 -0.126 0.000 1.368 609 M HN -0.115 nan 8.290 nan 0.000 0.416 610 E N 0.031 120.180 120.200 -0.085 0.000 2.058 610 E HA -0.220 4.130 4.350 0.000 0.000 0.194 610 E C 1.651 178.204 176.600 -0.078 0.000 0.997 610 E CA 1.598 57.956 56.400 -0.071 0.000 0.801 610 E CB -0.210 29.457 29.700 -0.055 0.000 0.746 610 E HN 0.544 nan 8.360 nan 0.000 0.450 611 D N 0.451 120.809 120.400 -0.071 0.000 2.117 611 D HA -0.153 4.487 4.640 0.000 0.000 0.197 611 D C 1.920 178.173 176.300 -0.078 0.000 0.987 611 D CA 0.586 54.546 54.000 -0.066 0.000 0.829 611 D CB -0.275 40.498 40.800 -0.044 0.000 0.961 611 D HN 0.053 nan 8.370 nan 0.000 0.460 612 L N 0.357 121.532 121.223 -0.080 0.000 2.046 612 L HA -0.107 4.233 4.340 0.000 0.000 0.208 612 L C 2.031 178.840 176.870 -0.101 0.000 1.077 612 L CA 1.457 56.249 54.840 -0.081 0.000 0.747 612 L CB -0.426 41.584 42.059 -0.082 0.000 0.896 612 L HN 0.022 nan 8.230 nan 0.000 0.432 613 L N -0.774 120.376 121.223 -0.121 0.000 2.141 613 L HA -0.158 4.182 4.340 0.000 0.000 0.209 613 L C 2.755 179.534 176.870 -0.152 0.000 1.094 613 L CA 1.478 56.241 54.840 -0.129 0.000 0.763 613 L CB -0.488 41.495 42.059 -0.128 0.000 0.908 613 L HN 0.328 nan 8.230 nan 0.000 0.437 614 R N 0.704 121.087 120.500 -0.195 0.000 2.062 614 R HA -0.090 4.250 4.340 0.000 0.000 0.229 614 R C 2.236 178.242 176.300 -0.491 0.000 1.128 614 R CA 1.228 57.109 56.100 -0.365 0.000 0.960 614 R CB -0.272 29.843 30.300 -0.308 0.000 0.855 614 R HN 0.214 nan 8.270 nan 0.000 0.432 615 L N 0.763 121.846 121.223 -0.235 0.000 2.141 615 L HA -0.090 4.250 4.340 0.000 0.000 0.209 615 L C 2.591 179.453 176.870 -0.015 0.000 1.094 615 L CA 0.937 55.737 54.840 -0.067 0.000 0.763 615 L CB -0.396 41.666 42.059 0.005 0.000 0.908 615 L HN 0.173 nan 8.230 nan 0.000 0.437 616 K N 0.322 120.688 120.400 -0.056 0.000 2.057 616 K HA -0.217 4.103 4.320 0.000 0.000 0.206 616 K C 1.662 178.259 176.600 -0.005 0.000 1.050 616 K CA 1.765 58.037 56.287 -0.025 0.000 0.935 616 K CB -0.136 32.334 32.500 -0.050 0.000 0.715 616 K HN 0.271 nan 8.250 nan 0.000 0.439 617 D N -0.591 119.779 120.400 -0.050 0.000 2.117 617 D HA -0.137 4.503 4.640 0.000 0.000 0.198 617 D C 1.863 178.245 176.300 0.138 0.000 0.982 617 D CA 1.263 55.260 54.000 -0.005 0.000 0.828 617 D CB -0.071 40.681 40.800 -0.081 0.000 0.967 617 D HN 0.289 nan 8.370 nan 0.000 0.464 618 Y N -0.146 120.159 120.300 0.009 0.000 2.128 618 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 618 Y C 2.652 178.562 175.900 0.018 0.000 1.154 618 Y CA 0.455 58.563 58.100 0.013 0.000 1.149 618 Y CB -0.097 38.378 38.460 0.024 0.000 0.976 618 Y HN 0.047 nan 8.280 nan 0.000 0.505 619 Q N 0.606 120.512 119.800 0.177 0.000 2.096 619 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 619 Q C 2.193 178.243 176.000 0.083 0.000 0.993 619 Q CA 1.489 57.353 55.803 0.103 0.000 0.862 619 Q CB -0.520 28.259 28.738 0.068 0.000 0.915 619 Q HN 0.459 nan 8.270 nan 0.000 0.416 620 R N 0.170 120.718 120.500 0.079 0.000 2.091 620 R HA -0.116 4.224 4.340 0.000 0.000 0.238 620 R C 2.091 178.429 176.300 0.062 0.000 1.136 620 R CA 1.503 57.639 56.100 0.060 0.000 0.959 620 R CB 0.088 30.420 30.300 0.053 0.000 0.856 620 R HN 0.221 nan 8.270 nan 0.000 0.437 621 R N -0.238 120.310 120.500 0.080 0.000 2.246 621 R HA 0.050 4.390 4.340 0.000 0.000 0.199 621 R C 0.416 176.745 176.300 0.048 0.000 0.984 621 R CA -0.183 55.954 56.100 0.062 0.000 1.015 621 R CB -0.298 30.042 30.300 0.067 0.000 0.930 621 R HN 0.049 nan 8.270 nan 0.000 0.475 622 L N 3.480 124.736 121.223 0.055 0.000 2.660 622 L HA -0.060 4.280 4.340 0.000 0.000 0.272 622 L C -0.190 176.710 176.870 0.050 0.000 1.194 622 L CA 0.749 55.616 54.840 0.046 0.000 0.945 622 L CB 0.121 42.213 42.059 0.055 0.000 1.212 622 L HN -0.036 nan 8.230 nan 0.000 0.490 623 D N 4.418 124.850 120.400 0.054 0.000 2.329 623 D HA 0.253 4.894 4.640 0.000 0.000 0.232 623 D C 0.098 176.451 176.300 0.088 0.000 1.088 623 D CA -0.219 53.822 54.000 0.068 0.000 0.835 623 D CB 1.046 41.893 40.800 0.079 0.000 1.078 623 D HN 0.420 nan 8.370 nan 0.000 0.495 624 L N 2.841 124.111 121.223 0.077 0.000 2.857 624 L HA 0.099 4.440 4.340 0.000 0.000 0.249 624 L C 2.137 179.051 176.870 0.074 0.000 1.172 624 L CA -0.032 54.859 54.840 0.084 0.000 0.980 624 L CB 0.145 42.246 42.059 0.070 0.000 1.299 624 L HN 0.373 nan 8.230 nan 0.000 0.535 625 S N -1.686 114.045 115.700 0.051 0.000 2.399 625 S HA -0.180 4.290 4.470 0.000 0.000 0.231 625 S C 1.844 176.379 174.600 -0.107 0.000 1.022 625 S CA 1.001 59.178 58.200 -0.037 0.000 0.983 625 S CB -0.489 62.661 63.200 -0.084 0.000 0.803 625 S HN 0.489 nan 8.310 nan 0.000 0.480 626 H N 1.482 120.563 119.070 0.018 0.000 2.333 626 H HA 0.165 4.721 4.556 0.000 0.000 0.302 626 H C 2.246 177.591 175.328 0.028 0.000 1.075 626 H CA 1.459 57.516 56.048 0.016 0.000 1.348 626 H CB -0.360 29.407 29.762 0.009 0.000 1.393 626 H HN 0.349 nan 8.280 nan 0.000 0.509 627 L N 0.539 121.861 121.223 0.165 0.000 2.043 627 L HA -0.226 4.115 4.340 0.000 0.000 0.212 627 L C 2.820 179.736 176.870 0.078 0.000 1.075 627 L CA 1.289 56.203 54.840 0.123 0.000 0.752 627 L CB -0.310 41.828 42.059 0.132 0.000 0.891 627 L HN 0.182 nan 8.230 nan 0.000 0.432 628 R N -0.247 120.284 120.500 0.051 0.000 2.081 628 R HA -0.172 4.168 4.340 0.000 0.000 0.235 628 R C 2.037 178.341 176.300 0.007 0.000 1.131 628 R CA 1.399 57.512 56.100 0.022 0.000 0.960 628 R CB -0.259 30.047 30.300 0.009 0.000 0.856 628 R HN 0.439 nan 8.270 nan 0.000 0.436 629 Q N 1.386 121.182 119.800 -0.007 0.000 2.246 629 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 629 Q C -0.562 175.444 176.000 0.009 0.000 0.883 629 Q CA 0.009 55.802 55.803 -0.016 0.000 0.952 629 Q CB 0.666 29.372 28.738 -0.053 0.000 1.078 629 Q HN 0.123 nan 8.270 nan 0.000 0.493 630 S N 0.322 116.043 115.700 0.035 0.000 2.554 630 S HA 0.302 4.773 4.470 0.000 0.000 0.278 630 S C 0.512 175.131 174.600 0.032 0.000 1.242 630 S CA -0.096 58.131 58.200 0.044 0.000 1.051 630 S CB 1.649 64.891 63.200 0.070 0.000 0.986 630 S HN 0.292 nan 8.310 nan 0.000 0.502 631 S N 0.581 116.297 115.700 0.026 0.000 2.582 631 S HA 0.119 4.589 4.470 0.000 0.000 0.234 631 S C -0.005 174.610 174.600 0.025 0.000 0.961 631 S CA -0.448 57.763 58.200 0.019 0.000 0.953 631 S CB -0.532 62.675 63.200 0.011 0.000 0.800 631 S HN 0.791 nan 8.310 nan 0.000 0.471 632 D N 3.297 123.720 120.400 0.038 0.000 2.426 632 D HA 0.183 4.823 4.640 0.000 0.000 0.261 632 D C -1.335 174.989 176.300 0.040 0.000 1.245 632 D CA -1.750 52.279 54.000 0.049 0.000 0.917 632 D CB 1.087 41.930 40.800 0.072 0.000 1.123 632 D HN 0.093 nan 8.370 nan 0.000 0.508 633 P HA -0.224 nan 4.420 nan 0.000 0.217 633 P C 1.613 178.911 177.300 -0.002 0.000 1.158 633 P CA 1.422 64.527 63.100 0.007 0.000 0.887 633 P CB 0.063 31.770 31.700 0.012 0.000 0.792 634 M N -2.145 117.476 119.600 0.036 0.000 2.358 634 M HA -0.060 4.420 4.480 0.000 0.000 0.264 634 M C 1.787 178.127 176.300 0.067 0.000 1.064 634 M CA 1.397 56.725 55.300 0.046 0.000 1.093 634 M CB -1.134 31.540 32.600 0.124 0.000 1.401 634 M HN 0.072 nan 8.290 nan 0.000 0.440 635 L N -0.300 120.976 121.223 0.087 0.000 2.607 635 L HA 0.037 4.377 4.340 0.000 0.000 0.228 635 L C 2.283 179.173 176.870 0.034 0.000 1.123 635 L CA 0.101 55.037 54.840 0.159 0.000 0.890 635 L CB -0.317 41.846 42.059 0.174 0.000 1.103 635 L HN 0.306 nan 8.230 nan 0.000 0.468 636 S N -0.953 114.715 115.700 -0.053 0.000 2.474 636 S HA -0.188 4.282 4.470 0.000 0.000 0.235 636 S C 1.635 176.132 174.600 -0.171 0.000 0.997 636 S CA 0.926 59.079 58.200 -0.080 0.000 0.949 636 S CB -0.096 63.063 63.200 -0.068 0.000 0.766 636 S HN 0.487 nan 8.310 nan 0.000 0.517 637 E N -0.089 119.889 120.200 -0.370 0.000 2.318 637 E HA 0.091 4.441 4.350 0.000 0.000 0.193 637 E C -0.330 175.942 176.600 -0.547 0.000 0.998 637 E CA 0.288 56.370 56.400 -0.531 0.000 0.859 637 E CB 0.095 29.332 29.700 -0.770 0.000 0.812 637 E HN 0.685 nan 8.360 nan 0.000 0.492 638 F N 0.762 120.699 119.950 -0.023 0.000 2.974 638 F HA 0.273 4.800 4.527 0.000 0.000 0.292 638 F C 1.345 177.145 175.800 0.000 0.000 1.209 638 F CA -0.184 57.808 58.000 -0.013 0.000 1.366 638 F CB 0.100 39.092 39.000 -0.013 0.000 1.033 638 F HN -0.187 nan 8.300 nan 0.000 0.516 639 K N 0.575 121.016 120.400 0.068 0.000 1.973 639 K HA -0.159 4.161 4.320 0.000 0.000 0.212 639 K C 0.868 177.504 176.600 0.060 0.000 1.047 639 K CA 1.650 57.968 56.287 0.053 0.000 0.937 639 K CB -0.042 32.462 32.500 0.007 0.000 0.721 639 K HN 0.219 nan 8.250 nan 0.000 0.440 640 N N -1.555 117.175 118.700 0.051 0.000 2.920 640 N HA -0.176 4.564 4.740 0.000 0.000 0.199 640 N C -0.395 175.156 175.510 0.069 0.000 0.997 640 N CA 0.811 53.886 53.050 0.043 0.000 1.034 640 N CB -1.223 37.272 38.487 0.012 0.000 0.977 640 N HN 0.101 nan 8.380 nan 0.000 0.579 641 L N 2.581 123.872 121.223 0.113 0.000 2.525 641 L HA 0.311 4.651 4.340 0.000 0.000 0.278 641 L C 0.075 176.998 176.870 0.088 0.000 1.218 641 L CA 0.819 55.742 54.840 0.139 0.000 0.878 641 L CB 0.369 42.525 42.059 0.162 0.000 1.127 641 L HN 0.167 nan 8.230 nan 0.000 0.492 642 D N 4.715 125.164 120.400 0.081 0.000 2.575 642 D HA 0.207 4.847 4.640 0.000 0.000 0.250 642 D C 0.478 176.812 176.300 0.058 0.000 1.279 642 D CA -0.276 53.760 54.000 0.060 0.000 0.925 642 D CB 1.067 41.894 40.800 0.045 0.000 1.261 642 D HN 0.638 nan 8.370 nan 0.000 0.567 643 I N 0.356 120.960 120.570 0.058 0.000 3.956 643 I HA 0.109 4.279 4.170 0.000 0.000 0.333 643 I C 1.424 177.570 176.117 0.048 0.000 1.302 643 I CA -0.232 61.102 61.300 0.057 0.000 1.122 643 I CB 0.234 38.276 38.000 0.070 0.000 1.013 643 I HN 0.052 nan 8.210 nan 0.000 0.405 644 T N 1.643 116.220 114.554 0.039 0.000 2.737 644 T HA -0.112 4.239 4.350 0.000 0.000 0.269 644 T C 1.642 176.347 174.700 0.007 0.000 1.040 644 T CA 1.610 63.722 62.100 0.020 0.000 1.142 644 T CB -0.118 68.759 68.868 0.014 0.000 0.861 644 T HN 0.319 nan 8.240 nan 0.000 0.456 645 K N 0.796 121.203 120.400 0.012 0.000 2.374 645 K HA 0.228 4.549 4.320 0.000 0.000 0.196 645 K C 0.728 177.332 176.600 0.006 0.000 1.023 645 K CA 0.087 56.376 56.287 0.003 0.000 1.103 645 K CB 0.373 32.876 32.500 0.004 0.000 0.848 645 K HN 0.379 nan 8.250 nan 0.000 0.528 646 K N 1.294 121.705 120.400 0.017 0.000 2.149 646 K HA 0.142 4.462 4.320 0.000 0.000 0.245 646 K C 0.218 176.826 176.600 0.014 0.000 1.024 646 K CA -0.271 56.029 56.287 0.021 0.000 0.899 646 K CB 0.526 33.047 32.500 0.034 0.000 1.038 646 K HN -0.287 nan 8.250 nan 0.000 0.496 647 K N 2.032 122.442 120.400 0.016 0.000 2.234 647 K HA 0.210 4.530 4.320 0.000 0.000 0.277 647 K C -0.516 176.098 176.600 0.024 0.000 1.038 647 K CA -0.818 55.475 56.287 0.010 0.000 0.888 647 K CB 0.807 33.309 32.500 0.005 0.000 1.091 647 K HN 0.274 nan 8.250 nan 0.000 0.467 648 L N 5.056 126.292 121.223 0.022 0.000 2.283 648 L HA 0.093 4.433 4.340 0.000 0.000 0.287 648 L C 0.687 177.577 176.870 0.034 0.000 1.073 648 L CA 0.296 55.161 54.840 0.041 0.000 0.822 648 L CB 0.835 42.919 42.059 0.042 0.000 1.186 648 L HN 0.444 nan 8.230 nan 0.000 0.436 649 V N 4.167 124.109 119.914 0.047 0.000 2.500 649 V HA 0.105 4.225 4.120 0.000 0.000 0.243 649 V C 0.246 176.380 176.094 0.067 0.000 1.039 649 V CA 0.848 63.169 62.300 0.036 0.000 1.053 649 V CB -0.663 31.180 31.823 0.033 0.000 0.695 649 V HN 0.929 nan 8.190 nan 0.000 0.463 650 H N -0.302 118.719 119.070 -0.083 0.000 3.060 650 H HA 0.538 5.094 4.556 0.000 0.000 0.330 650 H C -1.311 173.963 175.328 -0.089 0.000 1.305 650 H CA -0.939 54.994 56.048 -0.192 0.000 1.209 650 H CB 1.460 30.958 29.762 -0.440 0.000 1.913 650 H HN 0.412 nan 8.280 nan 0.000 0.534 651 E N 2.380 122.156 120.200 -0.706 0.000 2.390 651 E HA 0.705 5.055 4.350 0.000 0.000 0.277 651 E C -0.999 175.387 176.600 -0.357 0.000 0.939 651 E CA -1.017 55.202 56.400 -0.302 0.000 0.769 651 E CB 2.938 32.661 29.700 0.038 0.000 1.251 651 E HN 0.891 nan 8.360 nan 0.000 0.450 652 G N 1.028 109.734 108.800 -0.156 0.000 2.338 652 G HA2 0.389 4.349 3.960 0.000 0.000 0.295 652 G HA3 0.389 4.349 3.960 0.000 0.000 0.295 652 G C -3.227 171.604 174.900 -0.115 0.000 1.461 652 G CA -0.955 44.128 45.100 -0.028 0.000 0.817 652 G HN 0.407 nan 8.290 nan 0.000 0.556 653 P HA 0.596 nan 4.420 nan 0.000 0.280 653 P C -0.718 176.599 177.300 0.029 0.000 1.244 653 P CA -0.216 62.923 63.100 0.065 0.000 0.784 653 P CB 1.525 33.313 31.700 0.148 0.000 0.913 654 L N 1.231 122.419 121.223 -0.059 0.000 2.424 654 L HA 0.497 4.837 4.340 0.000 0.000 0.258 654 L C 0.547 177.393 176.870 -0.040 0.000 0.995 654 L CA -0.832 53.951 54.840 -0.094 0.000 0.821 654 L CB 2.528 44.412 42.059 -0.293 0.000 1.383 654 L HN 0.280 nan 8.230 nan 0.000 0.410 655 T N -0.743 113.798 114.554 -0.022 0.000 2.806 655 T HA 0.286 4.636 4.350 0.000 0.000 0.290 655 T C -1.128 173.599 174.700 0.046 0.000 0.966 655 T CA -0.223 61.886 62.100 0.014 0.000 1.060 655 T CB 0.597 69.469 68.868 0.008 0.000 0.927 655 T HN 0.451 nan 8.240 nan 0.000 0.485 656 W N 6.420 127.631 121.300 -0.149 0.000 2.294 656 W HA 0.472 5.132 4.660 0.000 0.000 0.314 656 W C -0.323 176.100 176.519 -0.160 0.000 1.044 656 W CA -1.920 55.325 57.345 -0.168 0.000 1.284 656 W CB 0.430 29.796 29.460 -0.157 0.000 1.231 656 W HN 0.680 nan 8.180 nan 0.000 0.419 657 R N 5.598 126.170 120.500 0.120 0.000 2.870 657 R HA 0.060 4.400 4.340 0.000 0.000 0.254 657 R C 1.267 177.451 176.300 -0.194 0.000 1.392 657 R CA -0.120 55.936 56.100 -0.072 0.000 1.322 657 R CB 0.695 30.989 30.300 -0.009 0.000 1.205 657 R HN 0.590 nan 8.270 nan 0.000 0.597 658 V N 1.588 121.163 119.914 -0.565 0.000 2.343 658 V HA -0.144 3.976 4.120 0.000 0.000 0.247 658 V C 0.996 176.898 176.094 -0.319 0.000 1.051 658 V CA 2.277 64.189 62.300 -0.646 0.000 1.036 658 V CB 0.105 31.286 31.823 -1.069 0.000 0.654 658 V HN 0.739 nan 8.190 nan 0.000 0.451 659 T N -3.414 110.991 114.554 -0.249 0.000 2.773 659 T HA 0.292 4.642 4.350 0.000 0.000 0.278 659 T C 0.743 175.379 174.700 -0.107 0.000 1.011 659 T CA -0.020 61.991 62.100 -0.148 0.000 1.014 659 T CB 1.423 70.216 68.868 -0.124 0.000 1.293 659 T HN 0.213 nan 8.240 nan 0.000 0.554 660 K N -0.365 119.992 120.400 -0.072 0.000 2.362 660 K HA -0.059 4.261 4.320 0.000 0.000 0.200 660 K C 0.623 177.188 176.600 -0.058 0.000 1.046 660 K CA 1.294 57.551 56.287 -0.050 0.000 0.952 660 K CB -0.088 32.392 32.500 -0.034 0.000 0.753 660 K HN 0.537 nan 8.250 nan 0.000 0.466 661 D N -0.082 120.275 120.400 -0.072 0.000 2.433 661 D HA 0.038 4.678 4.640 0.000 0.000 0.211 661 D C -0.284 175.965 176.300 -0.085 0.000 1.114 661 D CA 0.223 54.182 54.000 -0.068 0.000 0.837 661 D CB 0.730 41.494 40.800 -0.059 0.000 0.984 661 D HN -0.024 nan 8.370 nan 0.000 0.505 662 K N 1.384 121.712 120.400 -0.119 0.000 2.640 662 K HA 0.519 4.839 4.320 0.000 0.000 0.245 662 K C -1.474 175.002 176.600 -0.205 0.000 0.962 662 K CA -0.348 55.845 56.287 -0.158 0.000 0.896 662 K CB 2.104 34.490 32.500 -0.190 0.000 1.147 662 K HN -0.130 nan 8.250 nan 0.000 0.445 663 A N 3.063 125.786 122.820 -0.162 0.000 2.305 663 A HA 0.674 4.994 4.320 0.000 0.000 0.322 663 A C -0.741 176.739 177.584 -0.174 0.000 1.187 663 A CA -0.579 51.362 52.037 -0.160 0.000 0.825 663 A CB 1.190 20.139 19.000 -0.086 0.000 1.164 663 A HN 0.329 nan 8.150 nan 0.000 0.498 664 V N 3.018 122.814 119.914 -0.196 0.000 2.483 664 V HA 0.279 4.399 4.120 0.000 0.000 0.297 664 V C -0.403 175.689 176.094 -0.003 0.000 1.027 664 V CA -0.815 61.399 62.300 -0.143 0.000 0.855 664 V CB 1.604 33.219 31.823 -0.346 0.000 0.995 664 V HN 0.930 nan 8.190 nan 0.000 0.424 665 E N 2.864 123.074 120.200 0.017 0.000 2.376 665 E HA 0.390 4.740 4.350 0.000 0.000 0.266 665 E C -0.620 176.032 176.600 0.086 0.000 1.009 665 E CA 0.206 56.635 56.400 0.049 0.000 0.902 665 E CB 1.762 31.487 29.700 0.042 0.000 0.972 665 E HN 0.390 nan 8.360 nan 0.000 0.439 666 V N 3.388 123.356 119.914 0.090 0.000 2.888 666 V HA 0.128 4.249 4.120 0.000 0.000 0.309 666 V C -0.649 175.483 176.094 0.064 0.000 1.114 666 V CA -0.767 61.591 62.300 0.097 0.000 0.940 666 V CB 2.332 34.241 31.823 0.143 0.000 1.021 666 V HN 0.652 nan 8.190 nan 0.000 0.426 667 H N 3.693 122.751 119.070 -0.021 0.000 2.541 667 H HA 0.628 5.184 4.556 0.000 0.000 0.316 667 H C -1.103 174.189 175.328 -0.059 0.000 1.043 667 H CA -0.126 55.899 56.048 -0.038 0.000 1.232 667 H CB 1.769 31.489 29.762 -0.070 0.000 1.406 667 H HN 0.500 nan 8.280 nan 0.000 0.469 668 V N 6.969 126.646 119.914 -0.394 0.000 2.581 668 V HA 0.432 4.552 4.120 0.000 0.000 0.303 668 V C -1.110 174.945 176.094 -0.066 0.000 1.041 668 V CA -0.686 61.483 62.300 -0.217 0.000 0.907 668 V CB 1.558 33.176 31.823 -0.341 0.000 0.994 668 V HN 0.678 nan 8.190 nan 0.000 0.442 669 L N 6.753 127.990 121.223 0.023 0.000 2.319 669 L HA 0.498 4.838 4.340 0.000 0.000 0.281 669 L C -0.809 176.147 176.870 0.144 0.000 1.005 669 L CA -0.688 54.215 54.840 0.105 0.000 0.828 669 L CB 1.637 43.748 42.059 0.087 0.000 1.227 669 L HN 0.610 nan 8.230 nan 0.000 0.415 670 L N 5.385 126.735 121.223 0.211 0.000 2.259 670 L HA 0.445 4.786 4.340 0.000 0.000 0.288 670 L C -0.326 176.616 176.870 0.119 0.000 1.051 670 L CA 0.198 55.156 54.840 0.197 0.000 0.824 670 L CB 0.492 42.713 42.059 0.270 0.000 1.206 670 L HN 0.445 nan 8.230 nan 0.000 0.429 671 L N 2.759 124.035 121.223 0.089 0.000 2.569 671 L HA 0.348 4.688 4.340 0.000 0.000 0.247 671 L C 1.165 178.071 176.870 0.060 0.000 1.135 671 L CA -0.462 54.417 54.840 0.065 0.000 0.812 671 L CB 0.577 42.665 42.059 0.049 0.000 1.431 671 L HN 0.644 nan 8.230 nan 0.000 0.499 672 D N -1.203 119.225 120.400 0.046 0.000 2.218 672 D HA -0.201 4.439 4.640 0.000 0.000 0.204 672 D C 0.523 176.854 176.300 0.053 0.000 0.976 672 D CA 1.270 55.295 54.000 0.042 0.000 0.853 672 D CB -0.125 40.694 40.800 0.031 0.000 0.939 672 D HN 0.682 nan 8.370 nan 0.000 0.481 673 D N -0.908 119.525 120.400 0.055 0.000 2.523 673 D HA 0.113 4.753 4.640 0.000 0.000 0.269 673 D C -0.089 176.247 176.300 0.061 0.000 1.374 673 D CA -0.326 53.713 54.000 0.065 0.000 0.820 673 D CB -0.377 40.456 40.800 0.055 0.000 1.211 673 D HN 0.249 nan 8.370 nan 0.000 0.502 674 L N 0.220 121.467 121.223 0.040 0.000 2.393 674 L HA 0.571 4.911 4.340 0.000 0.000 0.260 674 L C -1.532 175.343 176.870 0.009 0.000 1.002 674 L CA -1.329 53.503 54.840 -0.014 0.000 0.818 674 L CB 2.813 44.815 42.059 -0.095 0.000 1.369 674 L HN -0.088 nan 8.230 nan 0.000 0.412 675 L N 2.504 123.709 121.223 -0.029 0.000 2.349 675 L HA 0.594 4.934 4.340 0.000 0.000 0.278 675 L C -1.398 175.394 176.870 -0.131 0.000 0.996 675 L CA -0.192 54.634 54.840 -0.023 0.000 0.825 675 L CB 1.534 43.614 42.059 0.035 0.000 1.243 675 L HN 0.347 nan 8.230 nan 0.000 0.412 676 L N 5.870 127.030 121.223 -0.105 0.000 2.313 676 L HA 0.504 4.845 4.340 0.000 0.000 0.283 676 L C -0.782 176.003 176.870 -0.141 0.000 1.013 676 L CA -0.045 54.716 54.840 -0.131 0.000 0.816 676 L CB 1.685 43.695 42.059 -0.082 0.000 1.236 676 L HN 0.483 nan 8.230 nan 0.000 0.419 677 L N 5.650 126.769 121.223 -0.172 0.000 2.287 677 L HA 0.458 4.798 4.340 0.000 0.000 0.280 677 L C -0.597 176.259 176.870 -0.023 0.000 1.055 677 L CA -0.210 54.528 54.840 -0.171 0.000 0.863 677 L CB 0.262 42.089 42.059 -0.386 0.000 1.245 677 L HN 0.405 nan 8.230 nan 0.000 0.432 678 L N 3.032 124.252 121.223 -0.005 0.000 2.325 678 L HA 0.433 4.773 4.340 0.000 0.000 0.279 678 L C 0.080 176.993 176.870 0.072 0.000 1.054 678 L CA -0.358 54.499 54.840 0.029 0.000 0.804 678 L CB 1.373 43.428 42.059 -0.007 0.000 1.200 678 L HN 0.548 nan 8.230 nan 0.000 0.436 679 Q N 2.728 122.571 119.800 0.072 0.000 2.256 679 Q HA 0.420 4.760 4.340 0.000 0.000 0.257 679 Q C -0.900 175.122 176.000 0.036 0.000 0.936 679 Q CA -0.799 55.048 55.803 0.074 0.000 0.903 679 Q CB 2.132 30.922 28.738 0.087 0.000 1.263 679 Q HN 0.441 nan 8.270 nan 0.000 0.440 680 R N 2.228 122.748 120.500 0.033 0.000 2.216 680 R HA 0.128 4.468 4.340 0.000 0.000 0.332 680 R C -0.444 175.865 176.300 0.016 0.000 1.056 680 R CA -0.067 56.038 56.100 0.009 0.000 0.901 680 R CB 0.631 30.933 30.300 0.003 0.000 1.039 680 R HN 0.492 nan 8.270 nan 0.000 0.456 681 Q N 3.592 123.400 119.800 0.014 0.000 2.523 681 Q HA 0.094 4.434 4.340 0.000 0.000 0.251 681 Q C -0.640 175.369 176.000 0.016 0.000 1.033 681 Q CA -0.208 55.606 55.803 0.018 0.000 0.746 681 Q CB 0.634 29.387 28.738 0.025 0.000 1.189 681 Q HN 0.631 nan 8.270 nan 0.000 0.508 682 D N 1.224 121.632 120.400 0.013 0.000 3.608 682 D HA -0.290 4.350 4.640 0.000 0.000 0.152 682 D C 0.372 176.678 176.300 0.009 0.000 0.971 682 D CA 1.136 55.143 54.000 0.012 0.000 1.072 682 D CB -0.120 40.689 40.800 0.015 0.000 0.507 682 D HN 0.495 nan 8.370 nan 0.000 0.520 683 E N 1.477 121.685 120.200 0.013 0.000 2.427 683 E HA 0.077 4.427 4.350 0.000 0.000 0.196 683 E C 0.588 177.197 176.600 0.014 0.000 1.028 683 E CA 0.676 57.085 56.400 0.015 0.000 0.864 683 E CB 0.089 29.802 29.700 0.022 0.000 0.813 683 E HN 0.183 nan 8.360 nan 0.000 0.514 684 R N 0.109 120.617 120.500 0.014 0.000 2.500 684 R HA 0.451 4.791 4.340 0.000 0.000 0.277 684 R C -0.237 176.063 176.300 0.000 0.000 1.026 684 R CA -0.599 55.511 56.100 0.016 0.000 1.058 684 R CB 1.022 31.339 30.300 0.028 0.000 1.078 684 R HN -0.007 nan 8.270 nan 0.000 0.509 685 L N 3.403 124.624 121.223 -0.003 0.000 2.298 685 L HA 0.397 4.737 4.340 0.000 0.000 0.284 685 L C -0.709 176.168 176.870 0.011 0.000 1.013 685 L CA -0.695 54.131 54.840 -0.023 0.000 0.824 685 L CB 1.211 43.220 42.059 -0.084 0.000 1.221 685 L HN 0.254 nan 8.230 nan 0.000 0.418 686 L N 4.114 125.351 121.223 0.022 0.000 2.334 686 L HA 0.503 4.843 4.340 0.000 0.000 0.275 686 L C -0.468 176.424 176.870 0.037 0.000 1.036 686 L CA -0.086 54.776 54.840 0.038 0.000 0.807 686 L CB 1.712 43.785 42.059 0.024 0.000 1.231 686 L HN 0.445 nan 8.230 nan 0.000 0.438 687 L N 4.384 125.636 121.223 0.047 0.000 2.301 687 L HA 0.471 4.811 4.340 0.000 0.000 0.278 687 L C -0.270 176.617 176.870 0.028 0.000 1.022 687 L CA -0.240 54.630 54.840 0.050 0.000 0.854 687 L CB 0.679 42.767 42.059 0.048 0.000 1.226 687 L HN 0.463 nan 8.230 nan 0.000 0.429 688 K N 1.757 122.155 120.400 -0.003 0.000 2.376 688 K HA 0.481 4.801 4.320 0.000 0.000 0.257 688 K C -0.491 176.085 176.600 -0.039 0.000 0.939 688 K CA -0.474 55.712 56.287 -0.168 0.000 0.809 688 K CB 1.986 34.270 32.500 -0.361 0.000 1.121 688 K HN 0.405 nan 8.250 nan 0.000 0.425 689 S N 1.676 117.344 115.700 -0.052 0.000 2.585 689 S HA 0.170 4.640 4.470 0.000 0.000 0.273 689 S C -0.660 173.820 174.600 -0.200 0.000 1.339 689 S CA -0.239 57.984 58.200 0.038 0.000 1.028 689 S CB 0.275 63.511 63.200 0.060 0.000 0.906 689 S HN 0.468 nan 8.310 nan 0.000 0.528 690 H N -0.333 118.743 119.070 0.010 0.000 2.834 690 H HA 0.684 5.240 4.556 0.000 0.000 0.369 690 H C -0.073 175.212 175.328 -0.072 0.000 1.174 690 H CA -0.557 55.426 56.048 -0.108 0.000 1.165 690 H CB 1.704 31.279 29.762 -0.311 0.000 1.820 690 H HN 0.653 nan 8.280 nan 0.000 0.558 703 M N 0.900 120.538 119.600 0.063 0.000 1.999 703 M HA 0.300 4.780 4.480 0.000 0.000 0.312 703 M C 0.136 176.502 176.300 0.110 0.000 0.982 703 M CA 0.260 55.603 55.300 0.071 0.000 1.125 703 M CB 0.297 32.920 32.600 0.039 0.000 2.053 703 M HN 0.411 nan 8.290 nan 0.000 0.703 704 L N 2.503 123.805 121.223 0.132 0.000 2.290 704 L HA 0.311 4.651 4.340 0.000 0.000 0.284 704 L C 0.104 177.214 176.870 0.399 0.000 1.078 704 L CA -0.112 54.873 54.840 0.240 0.000 0.815 704 L CB 0.748 42.939 42.059 0.220 0.000 1.162 704 L HN 0.099 nan 8.230 nan 0.000 0.435 705 R N 4.435 125.205 120.500 0.450 0.000 2.536 705 R HA 0.320 4.660 4.340 0.000 0.000 0.279 705 R C -1.662 174.823 176.300 0.308 0.000 1.001 705 R CA -1.405 54.886 56.100 0.320 0.000 1.027 705 R CB 1.040 31.472 30.300 0.219 0.000 1.096 705 R HN 0.359 nan 8.270 nan 0.000 0.502 706 P HA -0.000 nan 4.420 nan 0.000 0.252 706 P C -0.180 177.052 177.300 -0.114 0.000 1.218 706 P CA 0.471 63.609 63.100 0.062 0.000 0.807 706 P CB 0.614 32.396 31.700 0.137 0.000 1.072 707 V N 1.092 120.913 119.914 -0.155 0.000 2.487 707 V HA 0.557 4.677 4.120 0.000 0.000 0.298 707 V C -1.513 174.352 176.094 -0.383 0.000 1.028 707 V CA -1.084 61.010 62.300 -0.343 0.000 0.860 707 V CB 1.361 32.856 31.823 -0.547 0.000 0.991 707 V HN -0.208 nan 8.190 nan 0.000 0.427 708 L N 6.366 127.359 121.223 -0.384 0.000 2.410 708 L HA 0.645 4.985 4.340 0.000 0.000 0.270 708 L C 0.020 176.792 176.870 -0.163 0.000 0.983 708 L CA -0.738 53.895 54.840 -0.345 0.000 0.822 708 L CB 2.211 43.822 42.059 -0.747 0.000 1.285 708 L HN 0.564 nan 8.230 nan 0.000 0.409 709 R N 1.855 122.340 120.500 -0.025 0.000 2.442 709 R HA 0.226 4.566 4.340 0.000 0.000 0.291 709 R C 0.847 177.372 176.300 0.376 0.000 1.069 709 R CA -0.069 56.050 56.100 0.031 0.000 1.022 709 R CB 0.668 30.795 30.300 -0.288 0.000 0.976 709 R HN 0.620 nan 8.270 nan 0.000 0.443 710 L N 2.409 123.811 121.223 0.299 0.000 2.492 710 L HA -0.088 4.252 4.340 0.000 0.000 0.223 710 L C 2.097 179.208 176.870 0.402 0.000 1.132 710 L CA 0.657 55.733 54.840 0.393 0.000 0.850 710 L CB -0.314 41.883 42.059 0.231 0.000 0.966 710 L HN 0.910 nan 8.230 nan 0.000 0.454 711 T N -2.884 111.891 114.554 0.369 0.000 2.624 711 T HA -0.253 4.097 4.350 0.000 0.000 0.268 711 T C 1.535 176.437 174.700 0.337 0.000 1.041 711 T CA 1.750 64.024 62.100 0.290 0.000 1.159 711 T CB -0.574 68.413 68.868 0.198 0.000 0.863 711 T HN 0.407 nan 8.240 nan 0.000 0.434 712 S N 1.012 117.034 115.700 0.537 0.000 2.537 712 S HA 0.699 5.169 4.470 0.000 0.000 0.246 712 S C 0.452 175.126 174.600 0.124 0.000 1.036 712 S CA -0.464 57.924 58.200 0.313 0.000 1.041 712 S CB -0.440 62.964 63.200 0.339 0.000 0.799 712 S HN 0.808 nan 8.310 nan 0.000 0.456 713 A N 1.925 124.825 122.820 0.133 0.000 2.425 713 A HA 0.684 5.004 4.320 0.000 0.000 0.249 713 A C -0.019 177.458 177.584 -0.179 0.000 1.084 713 A CA -0.080 51.829 52.037 -0.214 0.000 0.781 713 A CB 0.156 19.067 19.000 -0.148 0.000 1.019 713 A HN 0.712 nan 8.150 nan 0.000 0.490 714 M N 1.664 121.100 119.600 -0.274 0.000 2.457 714 M HA 0.377 4.857 4.480 0.000 0.000 0.300 714 M C -0.101 176.125 176.300 -0.124 0.000 1.141 714 M CA -0.396 54.820 55.300 -0.141 0.000 0.901 714 M CB 2.769 35.311 32.600 -0.097 0.000 1.687 714 M HN 0.868 nan 8.290 nan 0.000 0.449 715 T N 0.360 114.889 114.554 -0.041 0.000 2.925 715 T HA 0.791 5.141 4.350 0.000 0.000 0.285 715 T C -0.568 174.169 174.700 0.063 0.000 1.021 715 T CA -0.975 61.151 62.100 0.043 0.000 1.042 715 T CB 1.635 70.516 68.868 0.022 0.000 1.037 715 T HN 0.598 nan 8.240 nan 0.000 0.481 716 R N 1.439 122.019 120.500 0.133 0.000 2.725 716 R HA 0.415 4.755 4.340 0.000 0.000 0.277 716 R C -0.483 175.840 176.300 0.038 0.000 0.987 716 R CA -0.752 55.402 56.100 0.091 0.000 0.901 716 R CB 1.812 32.197 30.300 0.143 0.000 1.207 716 R HN 0.814 nan 8.270 nan 0.000 0.463 717 E N 0.746 120.946 120.200 0.000 0.000 2.404 717 E HA 0.173 4.523 4.350 0.000 0.000 0.261 717 E C -0.428 176.090 176.600 -0.137 0.000 1.074 717 E CA -0.137 56.246 56.400 -0.029 0.000 0.917 717 E CB 0.965 30.668 29.700 0.004 0.000 0.965 717 E HN 0.101 nan 8.360 nan 0.000 0.433 718 V N 2.746 122.553 119.914 -0.178 0.000 2.334 718 V HA 0.154 4.274 4.120 0.000 0.000 0.281 718 V C 0.850 176.896 176.094 -0.080 0.000 1.016 718 V CA -0.123 62.018 62.300 -0.266 0.000 0.832 718 V CB 0.999 32.572 31.823 -0.418 0.000 0.999 718 V HN 0.887 nan 8.190 nan 0.000 0.439 719 A N 4.020 126.818 122.820 -0.036 0.000 1.940 719 A HA -0.152 4.168 4.320 0.000 0.000 0.219 719 A C 2.061 179.589 177.584 -0.094 0.000 1.176 719 A CA 2.442 54.480 52.037 0.001 0.000 0.631 719 A CB -0.503 18.506 19.000 0.015 0.000 0.814 719 A HN 0.897 nan 8.150 nan 0.000 0.446 720 T N -2.964 111.534 114.554 -0.095 0.000 3.148 720 T HA 0.199 4.549 4.350 0.000 0.000 0.253 720 T C 0.042 174.644 174.700 -0.163 0.000 1.134 720 T CA 0.738 62.768 62.100 -0.117 0.000 1.051 720 T CB -0.010 68.822 68.868 -0.060 0.000 0.959 720 T HN 0.342 nan 8.240 nan 0.000 0.525 721 D N 0.175 120.464 120.400 -0.185 0.000 2.362 721 D HA 0.110 4.750 4.640 0.000 0.000 0.232 721 D C 0.151 176.417 176.300 -0.056 0.000 1.329 721 D CA -0.497 53.418 54.000 -0.143 0.000 0.944 721 D CB 0.290 41.043 40.800 -0.079 0.000 1.471 721 D HN -0.006 nan 8.370 nan 0.000 0.533 722 H N 1.765 120.829 119.070 -0.011 0.000 2.543 722 H HA 0.025 4.581 4.556 0.000 0.000 0.286 722 H C 1.103 176.445 175.328 0.023 0.000 1.037 722 H CA 0.863 56.911 56.048 -0.001 0.000 1.250 722 H CB 0.464 30.227 29.762 0.001 0.000 1.373 722 H HN 0.393 nan 8.280 nan 0.000 0.580 723 K N -0.092 120.386 120.400 0.130 0.000 2.379 723 K HA 0.269 4.589 4.320 0.000 0.000 0.194 723 K C 0.868 177.548 176.600 0.133 0.000 1.031 723 K CA 0.133 56.492 56.287 0.121 0.000 1.037 723 K CB 0.818 33.370 32.500 0.085 0.000 0.824 723 K HN 0.064 nan 8.250 nan 0.000 0.516 724 A N 1.344 124.214 122.820 0.085 0.000 2.282 724 A HA 0.674 4.994 4.320 0.000 0.000 0.319 724 A C -0.435 177.227 177.584 0.129 0.000 1.121 724 A CA -0.634 51.427 52.037 0.039 0.000 0.836 724 A CB 0.265 19.220 19.000 -0.076 0.000 1.146 724 A HN 0.226 nan 8.150 nan 0.000 0.494 725 F N -1.717 118.156 119.950 -0.128 0.000 2.645 725 F HA 0.773 5.300 4.527 0.000 0.000 0.310 725 F C -1.739 174.010 175.800 -0.085 0.000 1.102 725 F CA -1.354 56.546 58.000 -0.166 0.000 0.952 725 F CB 1.048 40.006 39.000 -0.071 0.000 1.326 725 F HN 0.431 nan 8.300 nan 0.000 0.456 726 Y N 1.147 121.516 120.300 0.115 0.000 2.420 726 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 726 Y C -0.324 175.621 175.900 0.075 0.000 1.094 726 Y CA -1.916 56.190 58.100 0.009 0.000 1.126 726 Y CB 1.920 40.388 38.460 0.014 0.000 1.217 726 Y HN 0.552 nan 8.280 nan 0.000 0.462 727 V N 4.429 124.438 119.914 0.159 0.000 2.588 727 V HA 0.517 4.637 4.120 0.000 0.000 0.304 727 V C -0.713 175.258 176.094 -0.206 0.000 1.042 727 V CA -0.958 61.288 62.300 -0.089 0.000 0.877 727 V CB 2.166 33.863 31.823 -0.211 0.000 0.996 727 V HN 0.667 nan 8.190 nan 0.000 0.425 728 L N 4.291 125.245 121.223 -0.447 0.000 2.409 728 L HA 0.704 5.044 4.340 0.000 0.000 0.262 728 L C -1.867 174.607 176.870 -0.660 0.000 0.992 728 L CA -0.501 54.138 54.840 -0.335 0.000 0.817 728 L CB 2.511 44.473 42.059 -0.162 0.000 1.350 728 L HN 0.587 nan 8.230 nan 0.000 0.411 729 F N 1.937 121.697 119.950 -0.317 0.000 2.427 729 F HA 0.299 4.826 4.527 0.000 0.000 0.348 729 F C 1.388 176.846 175.800 -0.570 0.000 1.125 729 F CA -0.489 57.137 58.000 -0.622 0.000 0.989 729 F CB 1.944 40.175 39.000 -1.282 0.000 1.165 729 F HN 0.419 nan 8.300 nan 0.000 0.442 730 T N 2.317 116.745 114.554 -0.209 0.000 2.929 730 T HA -0.169 4.181 4.350 0.000 0.000 0.271 730 T C 1.706 176.424 174.700 0.031 0.000 1.085 730 T CA 1.498 63.561 62.100 -0.062 0.000 1.125 730 T CB -0.141 68.736 68.868 0.014 0.000 0.874 730 T HN 0.773 nan 8.240 nan 0.000 0.494 731 W N 0.772 122.164 121.300 0.153 0.000 3.047 731 W HA 0.160 4.820 4.660 0.000 0.000 0.250 731 W C 1.366 177.948 176.519 0.105 0.000 1.314 731 W CA 0.013 57.424 57.345 0.111 0.000 1.540 731 W CB -0.519 29.000 29.460 0.098 0.000 1.127 731 W HN 0.160 nan 8.180 nan 0.000 0.679 732 D N 1.234 121.600 120.400 -0.056 0.000 2.104 732 D HA -0.296 4.344 4.640 0.000 0.000 0.194 732 D C 1.704 178.087 176.300 0.140 0.000 0.994 732 D CA 2.569 56.537 54.000 -0.053 0.000 0.830 732 D CB -0.210 40.454 40.800 -0.227 0.000 0.959 732 D HN 0.328 nan 8.370 nan 0.000 0.452 733 Q N -1.473 118.383 119.800 0.092 0.000 2.559 733 Q HA -0.248 4.092 4.340 0.000 0.000 0.151 733 Q C 0.924 176.963 176.000 0.066 0.000 0.725 733 Q CA 1.743 57.602 55.803 0.094 0.000 1.230 733 Q CB -1.159 27.655 28.738 0.127 0.000 1.099 733 Q HN 0.364 nan 8.270 nan 0.000 1.047 734 E N -0.634 119.603 120.200 0.063 0.000 2.447 734 E HA 0.388 4.738 4.350 0.000 0.000 0.204 734 E C 0.028 176.638 176.600 0.016 0.000 0.977 734 E CA 0.469 56.893 56.400 0.040 0.000 0.950 734 E CB 0.769 30.500 29.700 0.051 0.000 0.975 734 E HN 0.454 nan 8.360 nan 0.000 0.496 735 A N 2.261 125.090 122.820 0.014 0.000 1.797 735 A HA -0.249 4.071 4.320 0.000 0.000 0.241 735 A C -0.044 177.521 177.584 -0.032 0.000 1.262 735 A CA 1.298 53.329 52.037 -0.009 0.000 0.738 735 A CB -1.086 17.903 19.000 -0.018 0.000 1.189 735 A HN 0.340 nan 8.150 nan 0.000 0.272 736 Q N -1.320 118.453 119.800 -0.046 0.000 2.102 736 Q HA -0.064 4.277 4.340 0.000 0.000 0.270 736 Q C -0.782 175.222 176.000 0.005 0.000 1.049 736 Q CA 1.127 56.919 55.803 -0.018 0.000 0.516 736 Q CB -1.688 27.092 28.738 0.071 0.000 0.861 736 Q HN 1.060 nan 8.270 nan 0.000 0.332 737 I N 2.264 122.736 120.570 -0.163 0.000 2.315 737 I HA 0.303 4.473 4.170 0.000 0.000 0.291 737 I C -0.218 175.744 176.117 -0.259 0.000 1.006 737 I CA -0.835 60.365 61.300 -0.167 0.000 1.265 737 I CB 0.732 38.534 38.000 -0.329 0.000 1.387 737 I HN 0.209 nan 8.210 nan 0.000 0.475 738 Y N 4.781 125.091 120.300 0.017 0.000 2.454 738 Y HA 0.264 4.814 4.550 0.000 0.000 0.345 738 Y C 0.450 176.354 175.900 0.007 0.000 0.970 738 Y CA -0.746 57.374 58.100 0.033 0.000 1.204 738 Y CB 0.480 38.852 38.460 -0.145 0.000 1.122 738 Y HN 0.488 nan 8.280 nan 0.000 0.514 739 E N 4.916 125.238 120.200 0.203 0.000 2.105 739 E HA 0.402 4.752 4.350 0.000 0.000 0.285 739 E C -1.324 175.265 176.600 -0.019 0.000 1.055 739 E CA -0.236 56.267 56.400 0.170 0.000 0.843 739 E CB 0.390 30.234 29.700 0.241 0.000 1.067 739 E HN 0.640 nan 8.360 nan 0.000 0.398 740 L N 4.358 125.310 121.223 -0.450 0.000 2.346 740 L HA 0.590 4.930 4.340 0.000 0.000 0.274 740 L C -0.651 175.891 176.870 -0.546 0.000 1.007 740 L CA -1.095 53.391 54.840 -0.590 0.000 0.818 740 L CB 1.956 43.392 42.059 -1.038 0.000 1.284 740 L HN 0.318 nan 8.230 nan 0.000 0.424 741 V N 2.051 121.824 119.914 -0.234 0.000 2.638 741 V HA 0.887 5.007 4.120 0.000 0.000 0.306 741 V C -0.275 175.825 176.094 0.009 0.000 1.052 741 V CA -0.167 62.094 62.300 -0.066 0.000 0.885 741 V CB 1.676 33.480 31.823 -0.032 0.000 0.999 741 V HN 0.899 nan 8.190 nan 0.000 0.424 742 A N 4.362 127.250 122.820 0.113 0.000 2.298 742 A HA 0.665 4.985 4.320 0.000 0.000 0.302 742 A C 0.540 178.195 177.584 0.119 0.000 1.177 742 A CA -0.334 51.793 52.037 0.150 0.000 0.912 742 A CB 1.144 20.304 19.000 0.268 0.000 1.331 742 A HN 0.874 nan 8.150 nan 0.000 0.504 743 Q N -0.807 119.070 119.800 0.128 0.000 2.354 743 Q HA 0.127 4.467 4.340 0.000 0.000 0.203 743 Q C 0.491 176.543 176.000 0.087 0.000 0.933 743 Q CA 1.454 57.314 55.803 0.095 0.000 0.901 743 Q CB 0.114 28.907 28.738 0.091 0.000 1.007 743 Q HN 0.949 nan 8.270 nan 0.000 0.495 744 T N -5.726 108.890 114.554 0.103 0.000 2.864 744 T HA 0.396 4.746 4.350 0.000 0.000 0.299 744 T C 0.807 175.564 174.700 0.095 0.000 1.166 744 T CA -0.361 61.790 62.100 0.085 0.000 1.007 744 T CB 0.846 69.756 68.868 0.069 0.000 1.219 744 T HN -0.251 nan 8.240 nan 0.000 0.506 745 V N 1.700 121.659 119.914 0.076 0.000 2.287 745 V HA -0.198 3.922 4.120 0.000 0.000 0.248 745 V C 2.929 179.047 176.094 0.041 0.000 1.053 745 V CA 2.677 65.015 62.300 0.063 0.000 1.027 745 V CB -1.352 30.495 31.823 0.039 0.000 0.646 745 V HN 1.024 nan 8.190 nan 0.000 0.447 746 S N -0.322 115.395 115.700 0.028 0.000 2.374 746 S HA -0.299 4.171 4.470 0.000 0.000 0.227 746 S C 1.902 176.513 174.600 0.017 0.000 1.037 746 S CA 1.999 60.203 58.200 0.007 0.000 1.024 746 S CB -0.393 62.808 63.200 0.003 0.000 0.861 746 S HN 0.719 nan 8.310 nan 0.000 0.456 747 E N 0.475 120.719 120.200 0.073 0.000 2.152 747 E HA -0.050 4.300 4.350 0.000 0.000 0.192 747 E C 2.347 179.084 176.600 0.227 0.000 0.983 747 E CA 0.255 56.737 56.400 0.137 0.000 0.818 747 E CB -0.070 29.753 29.700 0.206 0.000 0.758 747 E HN 0.345 nan 8.360 nan 0.000 0.467 748 R N 1.673 122.283 120.500 0.183 0.000 2.081 748 R HA -0.148 4.192 4.340 0.000 0.000 0.235 748 R C 1.820 178.091 176.300 -0.047 0.000 1.131 748 R CA 1.378 57.560 56.100 0.137 0.000 0.960 748 R CB 0.059 30.458 30.300 0.166 0.000 0.856 748 R HN 0.009 nan 8.270 nan 0.000 0.436 749 K N 0.305 120.681 120.400 -0.039 0.000 2.026 749 K HA -0.143 4.177 4.320 0.000 0.000 0.208 749 K C 2.073 178.592 176.600 -0.134 0.000 1.048 749 K CA 1.598 57.829 56.287 -0.093 0.000 0.929 749 K CB -0.366 32.090 32.500 -0.072 0.000 0.713 749 K HN 0.349 nan 8.250 nan 0.000 0.439 750 N N 0.011 118.632 118.700 -0.131 0.000 2.069 750 N HA -0.199 4.541 4.740 0.000 0.000 0.191 750 N C 1.766 177.102 175.510 -0.289 0.000 1.031 750 N CA 1.466 54.379 53.050 -0.228 0.000 0.852 750 N CB -0.100 38.229 38.487 -0.263 0.000 1.018 750 N HN 0.266 nan 8.380 nan 0.000 0.423 751 W N 1.227 122.360 121.300 -0.278 0.000 2.318 751 W HA -0.217 4.443 4.660 0.000 0.000 0.313 751 W C 2.906 179.152 176.519 -0.456 0.000 1.221 751 W CA 0.735 57.882 57.345 -0.329 0.000 1.266 751 W CB -0.765 28.477 29.460 -0.364 0.000 1.150 751 W HN 0.205 nan 8.180 nan 0.000 0.496 752 C N -0.469 118.611 119.300 -0.366 0.000 2.413 752 C HA -0.178 4.282 4.460 0.000 0.000 0.276 752 C C 2.937 177.829 174.990 -0.163 0.000 1.236 752 C CA 1.294 60.122 59.018 -0.318 0.000 1.735 752 C CB -1.707 25.851 27.740 -0.303 0.000 2.031 752 C HN 0.440 nan 8.230 nan 0.000 0.474 753 A N 0.680 123.404 122.820 -0.160 0.000 1.865 753 A HA -0.159 4.161 4.320 0.000 0.000 0.217 753 A C 2.128 179.638 177.584 -0.123 0.000 1.191 753 A CA 1.792 53.750 52.037 -0.132 0.000 0.623 753 A CB -0.758 18.156 19.000 -0.143 0.000 0.826 753 A HN 0.605 nan 8.150 nan 0.000 0.444 754 L N -0.658 120.464 121.223 -0.168 0.000 2.046 754 L HA -0.188 4.152 4.340 0.000 0.000 0.208 754 L C 2.542 179.383 176.870 -0.049 0.000 1.077 754 L CA 1.320 56.068 54.840 -0.153 0.000 0.747 754 L CB -0.534 41.345 42.059 -0.299 0.000 0.896 754 L HN 0.392 nan 8.230 nan 0.000 0.432 755 I N -0.585 119.988 120.570 0.005 0.000 2.163 755 I HA -0.299 3.871 4.170 0.000 0.000 0.243 755 I C 2.509 178.635 176.117 0.016 0.000 1.085 755 I CA 1.656 62.990 61.300 0.057 0.000 1.347 755 I CB -0.533 37.523 38.000 0.093 0.000 1.044 755 I HN 0.273 nan 8.210 nan 0.000 0.408 756 T N 0.122 114.664 114.554 -0.020 0.000 2.746 756 T HA -0.179 4.171 4.350 0.000 0.000 0.267 756 T C 1.727 176.420 174.700 -0.011 0.000 1.039 756 T CA 1.404 63.491 62.100 -0.021 0.000 1.142 756 T CB -0.254 68.591 68.868 -0.039 0.000 0.866 756 T HN 0.435 nan 8.240 nan 0.000 0.444 757 E N 0.539 120.725 120.200 -0.023 0.000 2.107 757 E HA -0.076 4.274 4.350 0.000 0.000 0.191 757 E C 2.456 179.055 176.600 -0.001 0.000 0.982 757 E CA 1.304 57.692 56.400 -0.019 0.000 0.809 757 E CB -0.210 29.468 29.700 -0.038 0.000 0.756 757 E HN 0.418 nan 8.360 nan 0.000 0.459 758 T N 1.147 115.705 114.554 0.008 0.000 2.737 758 T HA -0.125 4.225 4.350 0.000 0.000 0.265 758 T C 2.090 176.819 174.700 0.048 0.000 1.038 758 T CA 1.209 63.326 62.100 0.028 0.000 1.144 758 T CB -0.239 68.654 68.868 0.041 0.000 0.866 758 T HN 0.225 nan 8.240 nan 0.000 0.434 759 A N 1.396 124.251 122.820 0.058 0.000 1.972 759 A HA 0.129 4.449 4.320 0.000 0.000 0.219 759 A C 2.575 180.196 177.584 0.061 0.000 1.169 759 A CA 1.697 53.782 52.037 0.078 0.000 0.635 759 A CB -1.242 17.805 19.000 0.078 0.000 0.810 759 A HN 0.523 nan 8.150 nan 0.000 0.446 760 G N -1.289 107.533 108.800 0.037 0.000 2.484 760 G HA2 -0.027 3.933 3.960 0.000 0.000 0.218 760 G HA3 -0.027 3.933 3.960 0.000 0.000 0.218 760 G C 1.634 176.552 174.900 0.029 0.000 1.130 760 G CA 1.101 46.218 45.100 0.029 0.000 0.784 760 G HN 0.480 nan 8.290 nan 0.000 0.543 761 S N -0.192 115.526 115.700 0.030 0.000 2.461 761 S HA 0.167 4.637 4.470 0.000 0.000 0.228 761 S C 0.606 175.227 174.600 0.035 0.000 1.005 761 S CA -0.156 58.060 58.200 0.027 0.000 0.942 761 S CB -0.022 63.192 63.200 0.024 0.000 0.776 761 S HN 0.060 nan 8.310 nan 0.000 0.514 762 L N 2.871 124.123 121.223 0.047 0.000 2.360 762 L HA 0.277 4.617 4.340 0.000 0.000 0.276 762 L C 0.336 177.237 176.870 0.051 0.000 1.121 762 L CA 0.254 55.126 54.840 0.053 0.000 0.845 762 L CB -0.020 42.084 42.059 0.075 0.000 1.143 762 L HN 0.009 nan 8.230 nan 0.000 0.452 763 K N 1.596 122.021 120.400 0.041 0.000 2.237 763 K HA 0.396 4.716 4.320 0.000 0.000 0.270 763 K C -0.568 176.057 176.600 0.042 0.000 1.015 763 K CA -0.362 55.947 56.287 0.037 0.000 0.949 763 K CB 1.095 33.611 32.500 0.028 0.000 0.976 763 K HN 0.285 nan 8.250 nan 0.000 0.472 764 V N 4.353 124.293 119.914 0.043 0.000 2.472 764 V HA 0.237 4.357 4.120 0.000 0.000 0.290 764 V C -1.578 174.536 176.094 0.033 0.000 1.037 764 V CA -1.514 60.814 62.300 0.047 0.000 0.908 764 V CB 1.060 32.918 31.823 0.058 0.000 0.985 764 V HN 0.814 nan 8.190 nan 0.000 0.454 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.112 63.100 0.020 0.000 0.800 765 P CB 0.000 31.707 31.700 0.012 0.000 0.726