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_A 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 SRXXXXXXXX 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 0.001 0.000 0.726 412 K N -0.602 119.799 120.400 0.002 0.000 2.380 412 K HA 0.195 4.508 4.320 -0.012 0.000 0.198 412 K C 1.603 178.204 176.600 0.003 0.000 1.070 412 K CA 0.174 56.462 56.287 0.002 0.000 1.040 412 K CB 0.293 32.794 32.500 0.002 0.000 0.903 412 K HN 0.314 nan 8.250 nan 0.000 0.549 413 S N 1.604 117.305 115.700 0.002 0.000 2.380 413 S HA -0.273 4.190 4.470 -0.012 0.000 0.229 413 S C 1.900 176.502 174.600 0.004 0.000 1.043 413 S CA 1.659 59.861 58.200 0.003 0.000 1.038 413 S CB -0.081 63.120 63.200 0.003 0.000 0.872 413 S HN 0.336 nan 8.310 nan 0.000 0.456 414 Q N 0.031 119.833 119.800 0.004 0.000 2.302 414 Q HA 0.000 4.333 4.340 -0.012 0.000 0.202 414 Q C 2.153 178.155 176.000 0.004 0.000 0.936 414 Q CA 0.900 56.705 55.803 0.004 0.000 0.886 414 Q CB 0.044 28.784 28.738 0.003 0.000 0.986 414 Q HN 0.562 nan 8.270 nan 0.000 0.487 415 V N -0.636 119.280 119.914 0.004 0.000 2.358 415 V HA -0.191 3.922 4.120 -0.012 0.000 0.246 415 V C 2.095 178.192 176.094 0.005 0.000 1.047 415 V CA 2.070 64.372 62.300 0.004 0.000 1.035 415 V CB -0.569 31.256 31.823 0.003 0.000 0.658 415 V HN 0.151 nan 8.190 nan 0.000 0.452 416 K N 0.684 121.087 120.400 0.005 0.000 2.152 416 K HA -0.147 4.166 4.320 -0.012 0.000 0.206 416 K C 2.442 179.047 176.600 0.008 0.000 1.048 416 K CA 1.846 58.137 56.287 0.006 0.000 0.933 416 K CB -0.526 31.977 32.500 0.005 0.000 0.721 416 K HN 0.562 nan 8.250 nan 0.000 0.447 417 R N -0.316 120.189 120.500 0.008 0.000 2.075 417 R HA -0.111 4.222 4.340 -0.012 0.000 0.232 417 R C 1.921 178.227 176.300 0.011 0.000 1.126 417 R CA 1.510 57.616 56.100 0.010 0.000 0.963 417 R CB -0.010 30.295 30.300 0.009 0.000 0.858 417 R HN 0.239 nan 8.270 nan 0.000 0.435 418 Q N 0.396 120.201 119.800 0.008 0.000 2.123 418 Q HA -0.135 4.198 4.340 -0.012 0.000 0.199 418 Q C 1.808 177.812 176.000 0.008 0.000 0.966 418 Q CA 1.367 57.174 55.803 0.007 0.000 0.845 418 Q CB -0.058 28.683 28.738 0.004 0.000 0.907 418 Q HN 0.509 nan 8.270 nan 0.000 0.439 419 E N 0.049 120.253 120.200 0.008 0.000 2.077 419 E HA -0.119 4.225 4.350 -0.012 0.000 0.193 419 E C 2.048 178.655 176.600 0.012 0.000 0.989 419 E CA 1.346 57.751 56.400 0.008 0.000 0.800 419 E CB 0.154 29.859 29.700 0.007 0.000 0.746 419 E HN 0.104 nan 8.360 nan 0.000 0.452 420 V N 1.117 121.040 119.914 0.015 0.000 2.488 420 V HA -0.177 3.936 4.120 -0.012 0.000 0.246 420 V C 2.185 178.295 176.094 0.028 0.000 1.046 420 V CA 1.068 63.381 62.300 0.022 0.000 1.053 420 V CB -0.350 31.487 31.823 0.024 0.000 0.679 420 V HN 0.236 nan 8.190 nan 0.000 0.458 421 I N 0.482 121.066 120.570 0.023 0.000 2.208 421 I HA -0.248 3.915 4.170 -0.012 0.000 0.245 421 I C 2.620 178.744 176.117 0.010 0.000 1.097 421 I CA 1.680 62.993 61.300 0.021 0.000 1.363 421 I CB -0.480 37.529 38.000 0.015 0.000 1.051 421 I HN 0.248 nan 8.210 nan 0.000 0.413 422 S N 0.010 115.714 115.700 0.007 0.000 2.370 422 S HA -0.260 4.203 4.470 -0.012 0.000 0.226 422 S C 1.973 176.577 174.600 0.007 0.000 1.033 422 S CA 1.510 59.711 58.200 0.002 0.000 1.011 422 S CB -0.336 62.865 63.200 0.002 0.000 0.852 422 S HN 0.472 nan 8.310 nan 0.000 0.457 423 E N 0.583 120.792 120.200 0.015 0.000 2.077 423 E HA -0.169 4.174 4.350 -0.012 0.000 0.193 423 E C 2.119 178.739 176.600 0.032 0.000 0.989 423 E CA 0.951 57.363 56.400 0.020 0.000 0.800 423 E CB -0.158 29.555 29.700 0.021 0.000 0.746 423 E HN 0.366 nan 8.360 nan 0.000 0.452 424 L N 0.964 122.214 121.223 0.045 0.000 2.012 424 L HA -0.189 4.144 4.340 -0.012 0.000 0.210 424 L C 2.339 179.226 176.870 0.029 0.000 1.073 424 L CA 1.448 56.334 54.840 0.077 0.000 0.748 424 L CB -0.585 41.536 42.059 0.104 0.000 0.891 424 L HN 0.244 nan 8.230 nan 0.000 0.431 425 L N -1.201 120.010 121.223 -0.020 0.000 2.017 425 L HA -0.126 4.207 4.340 -0.012 0.000 0.208 425 L C 2.411 179.271 176.870 -0.015 0.000 1.073 425 L CA 1.948 56.755 54.840 -0.055 0.000 0.745 425 L CB -0.895 41.131 42.059 -0.056 0.000 0.894 425 L HN 0.130 nan 8.230 nan 0.000 0.432 426 V N -0.310 119.605 119.914 0.002 0.000 2.667 426 V HA -0.200 3.913 4.120 -0.012 0.000 0.252 426 V C 2.479 178.589 176.094 0.028 0.000 1.065 426 V CA 1.914 64.220 62.300 0.011 0.000 1.083 426 V CB -0.501 31.328 31.823 0.009 0.000 0.692 426 V HN 0.818 nan 8.190 nan 0.000 0.468 427 T N -2.896 111.681 114.554 0.038 0.000 3.067 427 T HA -0.063 4.280 4.350 -0.012 0.000 0.257 427 T C 1.620 176.377 174.700 0.095 0.000 1.105 427 T CA 1.029 63.161 62.100 0.053 0.000 1.104 427 T CB 0.020 68.909 68.868 0.034 0.000 0.925 427 T HN 0.428 nan 8.240 nan 0.000 0.498 428 E N 2.161 122.425 120.200 0.107 0.000 2.107 428 E HA 0.174 4.517 4.350 -0.012 0.000 0.191 428 E C 2.277 178.966 176.600 0.148 0.000 0.982 428 E CA 1.138 57.645 56.400 0.180 0.000 0.809 428 E CB -0.746 29.030 29.700 0.127 0.000 0.756 428 E HN 0.540 nan 8.360 nan 0.000 0.459 429 A N 0.941 123.805 122.820 0.073 0.000 1.877 429 A HA -0.062 4.251 4.320 -0.012 0.000 0.216 429 A C 2.462 180.078 177.584 0.054 0.000 1.186 429 A CA 2.070 54.139 52.037 0.052 0.000 0.620 429 A CB -1.107 17.907 19.000 0.024 0.000 0.822 429 A HN 0.382 nan 8.150 nan 0.000 0.443 430 A N -1.048 121.808 122.820 0.059 0.000 1.908 430 A HA -0.210 4.103 4.320 -0.012 0.000 0.218 430 A C 2.037 179.650 177.584 0.049 0.000 1.181 430 A CA 2.224 54.290 52.037 0.048 0.000 0.627 430 A CB -0.893 18.135 19.000 0.047 0.000 0.818 430 A HN 0.752 nan 8.150 nan 0.000 0.445 431 H N -0.416 118.643 119.070 -0.018 0.000 2.353 431 H HA -0.071 4.477 4.556 -0.014 0.000 0.300 431 H C 1.870 177.154 175.328 -0.073 0.000 1.090 431 H CA 1.931 57.940 56.048 -0.066 0.000 1.327 431 H CB -0.218 29.484 29.762 -0.100 0.000 1.383 431 H HN 0.131 nan 8.280 nan 0.000 0.508 432 V N 0.879 120.766 119.914 -0.044 0.000 2.343 432 V HA -0.262 3.851 4.120 -0.012 0.000 0.247 432 V C 2.621 178.664 176.094 -0.085 0.000 1.051 432 V CA 2.196 64.457 62.300 -0.064 0.000 1.036 432 V CB -0.588 31.265 31.823 0.049 0.000 0.654 432 V HN 0.468 nan 8.190 nan 0.000 0.451 433 R N -0.539 119.933 120.500 -0.046 0.000 2.092 433 R HA -0.151 4.182 4.340 -0.012 0.000 0.231 433 R C 2.205 178.481 176.300 -0.040 0.000 1.119 433 R CA 1.630 57.715 56.100 -0.026 0.000 0.970 433 R CB -0.259 30.040 30.300 -0.002 0.000 0.864 433 R HN 0.255 nan 8.270 nan 0.000 0.440 434 M N 0.754 120.305 119.600 -0.082 0.000 2.156 434 M HA -0.041 4.432 4.480 -0.012 0.000 0.264 434 M C 2.219 178.460 176.300 -0.098 0.000 1.067 434 M CA 1.326 56.583 55.300 -0.072 0.000 1.131 434 M CB -0.794 31.753 32.600 -0.088 0.000 1.368 434 M HN 0.240 nan 8.290 nan 0.000 0.416 435 L N -0.817 120.271 121.223 -0.224 0.000 2.042 435 L HA -0.245 4.088 4.340 -0.012 0.000 0.210 435 L C 2.557 179.393 176.870 -0.056 0.000 1.076 435 L CA 1.294 56.011 54.840 -0.205 0.000 0.749 435 L CB -0.600 41.257 42.059 -0.336 0.000 0.893 435 L HN 0.299 nan 8.230 nan 0.000 0.432 436 R N -0.826 119.652 120.500 -0.036 0.000 2.115 436 R HA -0.101 4.232 4.340 -0.012 0.000 0.230 436 R C 2.216 178.587 176.300 0.119 0.000 1.111 436 R CA 0.873 56.993 56.100 0.034 0.000 0.976 436 R CB -0.292 30.011 30.300 0.006 0.000 0.870 436 R HN 0.181 nan 8.270 nan 0.000 0.445 437 V N 1.042 121.013 119.914 0.094 0.000 2.358 437 V HA -0.196 3.917 4.120 -0.012 0.000 0.246 437 V C 2.065 178.307 176.094 0.246 0.000 1.047 437 V CA 1.312 63.700 62.300 0.146 0.000 1.035 437 V CB -0.349 31.547 31.823 0.122 0.000 0.658 437 V HN 0.235 nan 8.190 nan 0.000 0.452 438 L N -0.010 121.331 121.223 0.197 0.000 2.131 438 L HA -0.192 4.141 4.340 -0.012 0.000 0.210 438 L C 2.343 179.346 176.870 0.221 0.000 1.092 438 L CA 2.480 57.452 54.840 0.219 0.000 0.759 438 L CB -0.795 41.318 42.059 0.090 0.000 0.903 438 L HN 0.612 nan 8.230 nan 0.000 0.435 439 H N -1.603 117.526 119.070 0.098 0.000 2.355 439 H HA -0.056 4.497 4.556 -0.005 0.000 0.303 439 H C 1.684 177.132 175.328 0.200 0.000 1.061 439 H CA 1.694 57.829 56.048 0.145 0.000 1.368 439 H CB 0.101 29.917 29.762 0.090 0.000 1.412 439 H HN 0.286 nan 8.280 nan 0.000 0.523 440 D N -0.121 120.429 120.400 0.250 0.000 2.183 440 D HA -0.058 4.575 4.640 -0.012 0.000 0.203 440 D C 1.617 177.945 176.300 0.047 0.000 0.969 440 D CA 0.696 54.789 54.000 0.156 0.000 0.842 440 D CB 0.212 41.120 40.800 0.180 0.000 0.957 440 D HN 0.329 nan 8.370 nan 0.000 0.484 441 L N -1.582 119.676 121.223 0.058 0.000 2.515 441 L HA 0.185 4.518 4.340 -0.012 0.000 0.223 441 L C 1.160 177.774 176.870 -0.426 0.000 1.079 441 L CA 0.567 55.294 54.840 -0.188 0.000 0.857 441 L CB 0.258 42.174 42.059 -0.240 0.000 1.050 441 L HN -0.069 nan 8.230 nan 0.000 0.476 442 F N -3.244 116.776 119.950 0.117 0.000 2.362 442 F HA 0.102 4.621 4.527 -0.013 0.000 0.264 442 F C 1.917 177.787 175.800 0.117 0.000 0.905 442 F CA 0.057 58.185 58.000 0.214 0.000 1.142 442 F CB -0.788 38.327 39.000 0.191 0.000 1.250 442 F HN -0.145 nan 8.300 nan 0.000 0.771 443 F N 1.606 121.468 119.950 -0.147 0.000 2.043 443 F HA -0.252 4.268 4.527 -0.012 0.000 0.297 443 F C 2.552 178.243 175.800 -0.182 0.000 1.121 443 F CA 2.331 60.104 58.000 -0.380 0.000 1.199 443 F CB -0.714 37.884 39.000 -0.669 0.000 0.968 443 F HN 0.033 nan 8.300 nan 0.000 0.478 444 Q N 0.093 119.626 119.800 -0.444 0.000 2.020 444 Q HA -0.163 4.170 4.340 -0.012 0.000 0.202 444 Q C -0.502 175.346 176.000 -0.253 0.000 0.982 444 Q CA 2.108 57.615 55.803 -0.492 0.000 0.838 444 Q CB -1.204 27.314 28.738 -0.367 0.000 0.899 444 Q HN 0.266 nan 8.270 nan 0.000 0.423 445 P HA -0.151 nan 4.420 nan 0.000 0.218 445 P C 1.054 178.337 177.300 -0.028 0.000 1.149 445 P CA 1.456 64.579 63.100 0.038 0.000 0.817 445 P CB -0.091 31.776 31.700 0.278 0.000 0.785 446 M N -1.004 118.620 119.600 0.039 0.000 2.117 446 M HA -0.141 4.332 4.480 -0.012 0.000 0.262 446 M C 2.175 178.457 176.300 -0.030 0.000 1.065 446 M CA 2.042 57.410 55.300 0.113 0.000 1.114 446 M CB -0.991 31.855 32.600 0.411 0.000 1.361 446 M HN -0.086 nan 8.290 nan 0.000 0.408 447 A N 0.489 123.202 122.820 -0.179 0.000 1.933 447 A HA -0.177 4.136 4.320 -0.012 0.000 0.218 447 A C 1.911 179.391 177.584 -0.174 0.000 1.175 447 A CA 1.797 53.710 52.037 -0.207 0.000 0.628 447 A CB -0.625 18.144 19.000 -0.385 0.000 0.814 447 A HN 0.562 nan 8.150 nan 0.000 0.444 448 E N -1.238 118.855 120.200 -0.178 0.000 2.216 448 E HA -0.087 4.256 4.350 -0.012 0.000 0.192 448 E C 1.567 178.039 176.600 -0.214 0.000 0.988 448 E CA 0.884 57.190 56.400 -0.156 0.000 0.834 448 E CB -0.224 29.408 29.700 -0.113 0.000 0.772 448 E HN 0.620 nan 8.360 nan 0.000 0.479 449 C N 1.806 120.912 119.300 -0.325 0.000 2.576 449 C HA 0.072 4.525 4.460 -0.012 0.000 0.267 449 C C 0.740 175.368 174.990 -0.603 0.000 1.364 449 C CA -0.505 58.177 59.018 -0.559 0.000 1.723 449 C CB -1.276 25.869 27.740 -0.992 0.000 1.778 449 C HN 0.511 nan 8.230 nan 0.000 0.572 450 L N -1.311 119.694 121.223 -0.363 0.000 4.146 450 L HA -0.261 4.072 4.340 -0.012 0.000 0.476 450 L C 0.463 177.154 176.870 -0.297 0.000 1.127 450 L CA 0.880 55.571 54.840 -0.247 0.000 0.669 450 L CB -2.976 38.998 42.059 -0.142 0.000 1.517 450 L HN 0.342 nan 8.230 nan 0.000 0.782 451 F N 0.050 119.888 119.950 -0.186 0.000 2.216 451 F HA 0.056 4.576 4.527 -0.013 0.000 0.300 451 F C 1.463 176.855 175.800 -0.679 0.000 1.085 451 F CA 1.146 58.895 58.000 -0.419 0.000 1.326 451 F CB 0.015 38.718 39.000 -0.495 0.000 1.027 451 F HN 0.244 nan 8.300 nan 0.000 0.497 452 F N -1.242 118.721 119.950 0.020 0.000 2.577 452 F HA 0.429 4.950 4.527 -0.011 0.000 0.318 452 F C -2.317 173.481 175.800 -0.003 0.000 1.065 452 F CA -3.126 54.869 58.000 -0.009 0.000 0.929 452 F CB 0.533 39.541 39.000 0.012 0.000 1.237 452 F HN -0.455 nan 8.300 nan 0.000 0.468 453 P HA 0.104 nan 4.420 nan 0.000 0.268 453 P C 0.600 177.992 177.300 0.153 0.000 1.205 453 P CA -0.078 63.096 63.100 0.124 0.000 0.771 453 P CB 0.639 32.397 31.700 0.097 0.000 0.858 454 L N 2.218 123.504 121.223 0.104 0.000 2.081 454 L HA -0.264 4.069 4.340 -0.012 0.000 0.212 454 L C 2.065 179.012 176.870 0.128 0.000 1.080 454 L CA 2.013 56.919 54.840 0.109 0.000 0.754 454 L CB -1.143 40.958 42.059 0.071 0.000 0.893 454 L HN 0.403 nan 8.230 nan 0.000 0.433 455 E N -0.298 119.963 120.200 0.102 0.000 2.097 455 E HA -0.238 4.105 4.350 -0.012 0.000 0.196 455 E C 2.138 178.793 176.600 0.092 0.000 1.000 455 E CA 1.571 58.023 56.400 0.087 0.000 0.804 455 E CB -0.307 29.431 29.700 0.064 0.000 0.740 455 E HN 0.529 nan 8.360 nan 0.000 0.454 456 E N 0.181 120.448 120.200 0.112 0.000 2.107 456 E HA -0.087 4.256 4.350 -0.012 0.000 0.191 456 E C 2.037 178.649 176.600 0.021 0.000 0.982 456 E CA 0.370 56.831 56.400 0.100 0.000 0.809 456 E CB -0.094 29.709 29.700 0.172 0.000 0.756 456 E HN 0.194 nan 8.360 nan 0.000 0.459 457 L N 0.961 122.232 121.223 0.080 0.000 2.141 457 L HA -0.200 4.133 4.340 -0.012 0.000 0.209 457 L C 2.062 179.103 176.870 0.284 0.000 1.094 457 L CA 1.466 56.383 54.840 0.128 0.000 0.763 457 L CB -0.149 42.064 42.059 0.255 0.000 0.908 457 L HN 0.229 nan 8.230 nan 0.000 0.437 458 Q N -0.765 119.177 119.800 0.237 0.000 2.311 458 Q HA -0.135 4.198 4.340 -0.012 0.000 0.203 458 Q C 1.629 177.695 176.000 0.110 0.000 0.954 458 Q CA 1.124 57.070 55.803 0.238 0.000 0.885 458 Q CB 0.131 28.978 28.738 0.183 0.000 0.963 458 Q HN 0.629 nan 8.270 nan 0.000 0.471 459 N N -0.173 118.555 118.700 0.047 0.000 2.409 459 N HA -0.006 4.727 4.740 -0.012 0.000 0.179 459 N C 1.449 176.949 175.510 -0.017 0.000 1.032 459 N CA 0.419 53.448 53.050 -0.034 0.000 0.898 459 N CB 0.237 38.670 38.487 -0.090 0.000 0.971 459 N HN 0.164 nan 8.380 nan 0.000 0.441 460 I N -0.401 120.128 120.570 -0.069 0.000 2.406 460 I HA -0.108 4.055 4.170 -0.012 0.000 0.249 460 I C -0.198 175.539 176.117 -0.633 0.000 1.122 460 I CA 0.918 61.987 61.300 -0.385 0.000 1.431 460 I CB 0.212 37.806 38.000 -0.677 0.000 1.087 460 I HN 0.006 nan 8.210 nan 0.000 0.424 461 F N 0.502 120.449 119.950 -0.004 0.000 2.471 461 F HA 0.341 4.862 4.527 -0.011 0.000 0.318 461 F C -1.780 174.033 175.800 0.022 0.000 1.308 461 F CA -2.153 55.854 58.000 0.012 0.000 1.162 461 F CB -0.069 38.923 39.000 -0.013 0.000 1.383 461 F HN -0.207 nan 8.300 nan 0.000 0.552 462 P HA -0.151 nan 4.420 nan 0.000 0.214 462 P C 0.266 177.631 177.300 0.109 0.000 1.169 462 P CA 1.621 64.773 63.100 0.086 0.000 0.908 462 P CB 0.265 31.968 31.700 0.005 0.000 0.791 463 S N -1.990 113.804 115.700 0.157 0.000 2.300 463 S HA 0.185 4.648 4.470 -0.012 0.000 0.172 463 S C 0.643 175.243 174.600 -0.000 0.000 1.484 463 S CA -0.378 57.847 58.200 0.042 0.000 1.265 463 S CB -0.141 63.053 63.200 -0.010 0.000 1.313 463 S HN -0.082 nan 8.310 nan 0.000 0.387 464 L N 2.109 123.301 121.223 -0.052 0.000 2.012 464 L HA -0.112 4.221 4.340 -0.012 0.000 0.210 464 L C 1.750 178.550 176.870 -0.116 0.000 1.073 464 L CA 2.164 56.921 54.840 -0.138 0.000 0.748 464 L CB -0.337 41.539 42.059 -0.305 0.000 0.891 464 L HN 0.331 nan 8.230 nan 0.000 0.431 465 D N -0.572 119.782 120.400 -0.077 0.000 2.116 465 D HA -0.248 4.386 4.640 -0.012 0.000 0.193 465 D C 2.128 178.428 176.300 0.000 0.000 0.998 465 D CA 1.606 55.592 54.000 -0.024 0.000 0.836 465 D CB 0.024 40.857 40.800 0.055 0.000 0.951 465 D HN 0.452 nan 8.370 nan 0.000 0.449 466 E N -0.161 120.054 120.200 0.025 0.000 2.285 466 E HA -0.053 4.290 4.350 -0.012 0.000 0.194 466 E C 1.862 178.481 176.600 0.033 0.000 0.997 466 E CA 0.086 56.527 56.400 0.068 0.000 0.845 466 E CB -0.199 29.570 29.700 0.114 0.000 0.782 466 E HN 0.113 nan 8.360 nan 0.000 0.491 467 L N 0.242 121.448 121.223 -0.028 0.000 2.056 467 L HA -0.017 4.316 4.340 -0.012 0.000 0.207 467 L C 1.988 178.909 176.870 0.086 0.000 1.078 467 L CA 1.513 56.336 54.840 -0.028 0.000 0.749 467 L CB -0.355 41.603 42.059 -0.167 0.000 0.901 467 L HN 0.229 nan 8.230 nan 0.000 0.433 468 I N -0.585 119.995 120.570 0.017 0.000 2.208 468 I HA -0.255 3.908 4.170 -0.012 0.000 0.245 468 I C 2.367 178.547 176.117 0.106 0.000 1.097 468 I CA 1.020 62.343 61.300 0.039 0.000 1.363 468 I CB -0.420 37.548 38.000 -0.053 0.000 1.051 468 I HN 0.282 nan 8.210 nan 0.000 0.413 469 E N 0.434 120.686 120.200 0.088 0.000 2.110 469 E HA -0.167 4.176 4.350 -0.012 0.000 0.193 469 E C 2.345 179.034 176.600 0.149 0.000 0.988 469 E CA 1.749 58.213 56.400 0.107 0.000 0.804 469 E CB -0.405 29.358 29.700 0.105 0.000 0.745 469 E HN 0.557 nan 8.360 nan 0.000 0.458 470 V N -1.233 118.784 119.914 0.172 0.000 2.591 470 V HA -0.091 4.023 4.120 -0.012 0.000 0.249 470 V C 2.125 178.313 176.094 0.157 0.000 1.053 470 V CA 1.290 63.696 62.300 0.177 0.000 1.068 470 V CB -0.661 31.289 31.823 0.212 0.000 0.689 470 V HN 0.180 nan 8.190 nan 0.000 0.462 471 H N 0.794 120.032 119.070 0.281 0.000 2.428 471 H HA 0.036 4.584 4.556 -0.012 0.000 0.296 471 H C 2.677 178.152 175.328 0.244 0.000 1.062 471 H CA 1.679 57.932 56.048 0.342 0.000 1.350 471 H CB 0.026 30.023 29.762 0.393 0.000 1.403 471 H HN 0.507 nan 8.280 nan 0.000 0.533 472 S N 0.896 116.757 115.700 0.267 0.000 2.356 472 S HA -0.102 4.361 4.470 -0.012 0.000 0.223 472 S C 2.295 176.970 174.600 0.125 0.000 1.032 472 S CA 0.517 58.811 58.200 0.157 0.000 1.005 472 S CB -0.330 62.930 63.200 0.100 0.000 0.867 472 S HN 0.293 nan 8.310 nan 0.000 0.449 473 L N 0.194 121.491 121.223 0.123 0.000 2.046 473 L HA -0.101 4.232 4.340 -0.012 0.000 0.208 473 L C 2.122 179.066 176.870 0.123 0.000 1.077 473 L CA 1.528 56.420 54.840 0.087 0.000 0.747 473 L CB -0.366 41.733 42.059 0.066 0.000 0.896 473 L HN 0.375 nan 8.230 nan 0.000 0.432 474 F N -0.139 119.780 119.950 -0.050 0.000 2.102 474 F HA -0.322 4.192 4.527 -0.022 0.000 0.298 474 F C 2.443 178.233 175.800 -0.016 0.000 1.105 474 F CA 1.178 59.119 58.000 -0.099 0.000 1.239 474 F CB 0.078 38.971 39.000 -0.178 0.000 0.991 474 F HN 0.015 nan 8.300 nan 0.000 0.474 475 L N 0.329 121.551 121.223 -0.003 0.000 1.989 475 L HA -0.280 4.053 4.340 -0.012 0.000 0.211 475 L C 1.935 178.761 176.870 -0.074 0.000 1.071 475 L CA 2.063 56.849 54.840 -0.090 0.000 0.749 475 L CB -0.764 41.305 42.059 0.016 0.000 0.890 475 L HN 0.155 nan 8.230 nan 0.000 0.431 476 D N -0.467 119.926 120.400 -0.012 0.000 2.144 476 D HA -0.180 4.453 4.640 -0.012 0.000 0.199 476 D C 2.274 178.560 176.300 -0.024 0.000 0.984 476 D CA 1.084 55.077 54.000 -0.012 0.000 0.834 476 D CB -0.082 40.723 40.800 0.008 0.000 0.955 476 D HN 0.337 nan 8.370 nan 0.000 0.465 477 R N 0.002 120.490 120.500 -0.020 0.000 2.066 477 R HA 0.031 4.365 4.340 -0.012 0.000 0.232 477 R C 2.566 178.834 176.300 -0.054 0.000 1.131 477 R CA 0.524 56.615 56.100 -0.016 0.000 0.955 477 R CB -0.346 29.970 30.300 0.027 0.000 0.851 477 R HN 0.186 nan 8.270 nan 0.000 0.432 478 L N 0.245 121.387 121.223 -0.135 0.000 2.079 478 L HA -0.213 4.120 4.340 -0.012 0.000 0.210 478 L C 2.515 179.327 176.870 -0.096 0.000 1.081 478 L CA 1.437 56.178 54.840 -0.163 0.000 0.752 478 L CB -0.313 41.556 42.059 -0.316 0.000 0.896 478 L HN 0.257 nan 8.230 nan 0.000 0.433 479 M N -0.818 118.733 119.600 -0.081 0.000 2.132 479 M HA -0.207 4.266 4.480 -0.012 0.000 0.263 479 M C 2.379 178.659 176.300 -0.033 0.000 1.065 479 M CA 1.531 56.802 55.300 -0.049 0.000 1.122 479 M CB -0.371 32.206 32.600 -0.038 0.000 1.365 479 M HN 0.107 nan 8.290 nan 0.000 0.411 480 K N 0.537 120.919 120.400 -0.029 0.000 2.063 480 K HA -0.238 4.075 4.320 -0.012 0.000 0.208 480 K C 2.155 178.744 176.600 -0.017 0.000 1.048 480 K CA 1.675 57.950 56.287 -0.019 0.000 0.928 480 K CB -0.028 32.464 32.500 -0.015 0.000 0.713 480 K HN 0.031 nan 8.250 nan 0.000 0.442 481 R N 0.934 121.421 120.500 -0.021 0.000 2.090 481 R HA -0.085 4.248 4.340 -0.012 0.000 0.228 481 R C 2.178 178.468 176.300 -0.016 0.000 1.110 481 R CA 1.430 57.521 56.100 -0.016 0.000 0.973 481 R CB -0.311 29.981 30.300 -0.013 0.000 0.869 481 R HN 0.071 nan 8.270 nan 0.000 0.440 482 R N 0.115 120.601 120.500 -0.023 0.000 2.092 482 R HA -0.099 4.234 4.340 -0.012 0.000 0.231 482 R C 2.045 178.337 176.300 -0.014 0.000 1.119 482 R CA 1.915 58.004 56.100 -0.019 0.000 0.970 482 R CB -0.451 29.834 30.300 -0.025 0.000 0.864 482 R HN 0.330 nan 8.270 nan 0.000 0.440 483 Q N 0.980 120.771 119.800 -0.014 0.000 2.123 483 Q HA -0.147 4.186 4.340 -0.012 0.000 0.199 483 Q C 1.374 177.369 176.000 -0.008 0.000 0.966 483 Q CA 2.126 57.923 55.803 -0.010 0.000 0.845 483 Q CB -0.098 28.634 28.738 -0.010 0.000 0.907 483 Q HN 0.707 nan 8.270 nan 0.000 0.439 484 E N -0.840 119.356 120.200 -0.008 0.000 2.489 484 E HA 0.130 4.473 4.350 -0.012 0.000 0.193 484 E C -0.095 176.502 176.600 -0.005 0.000 1.057 484 E CA -0.031 56.365 56.400 -0.006 0.000 0.866 484 E CB 0.321 30.017 29.700 -0.006 0.000 0.916 484 E HN 0.050 nan 8.360 nan 0.000 0.500 489 I N -0.379 120.191 120.570 0.001 0.000 2.389 489 I HA 0.674 4.837 4.170 -0.012 0.000 0.288 489 I C -0.482 175.638 176.117 0.004 0.000 0.999 489 I CA -0.335 60.966 61.300 0.001 0.000 1.129 489 I CB 1.995 39.995 38.000 0.000 0.000 1.288 489 I HN 0.802 nan 8.210 nan 0.000 0.444 490 E N 5.271 125.473 120.200 0.004 0.000 2.191 490 E HA 0.579 4.922 4.350 -0.012 0.000 0.274 490 E C -1.234 175.370 176.600 0.007 0.000 0.948 490 E CA -0.824 55.580 56.400 0.006 0.000 0.802 490 E CB 1.689 31.391 29.700 0.004 0.000 1.137 490 E HN 0.637 nan 8.360 nan 0.000 0.397 491 E N 1.011 121.217 120.200 0.010 0.000 7.393 491 E HA -0.161 4.182 4.350 -0.012 0.000 0.240 491 E C -0.855 175.755 176.600 0.016 0.000 0.908 491 E CA 0.071 56.479 56.400 0.012 0.000 1.573 491 E CB -0.322 29.383 29.700 0.009 0.000 0.911 491 E HN 0.650 nan 8.360 nan 0.000 0.268 492 I N 1.276 121.861 120.570 0.025 0.000 5.046 492 I HA 0.191 4.354 4.170 -0.012 0.000 0.341 492 I C 1.781 177.930 176.117 0.053 0.000 1.257 492 I CA 1.219 62.541 61.300 0.038 0.000 1.421 492 I CB 0.669 38.692 38.000 0.039 0.000 1.495 492 I HN 0.520 nan 8.210 nan 0.000 0.518 493 G N 1.285 110.109 108.800 0.041 0.000 2.446 493 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.217 493 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.217 493 G C 1.284 176.208 174.900 0.041 0.000 1.168 493 G CA 1.310 46.435 45.100 0.042 0.000 0.771 493 G HN 0.542 nan 8.290 nan 0.000 0.551 494 D N 0.674 121.091 120.400 0.029 0.000 2.182 494 D HA -0.103 4.530 4.640 -0.012 0.000 0.201 494 D C 2.393 178.708 176.300 0.025 0.000 0.986 494 D CA 1.151 55.163 54.000 0.019 0.000 0.847 494 D CB -0.702 40.104 40.800 0.011 0.000 0.942 494 D HN 0.286 nan 8.370 nan 0.000 0.467 495 V N 0.765 120.707 119.914 0.047 0.000 2.407 495 V HA -0.124 3.989 4.120 -0.012 0.000 0.245 495 V C 2.815 178.977 176.094 0.113 0.000 1.041 495 V CA 0.820 63.162 62.300 0.070 0.000 1.040 495 V CB -0.475 31.394 31.823 0.077 0.000 0.671 495 V HN 0.159 nan 8.190 nan 0.000 0.455 496 L N -0.422 120.893 121.223 0.155 0.000 1.989 496 L HA -0.211 4.122 4.340 -0.012 0.000 0.211 496 L C 2.432 179.354 176.870 0.087 0.000 1.071 496 L CA 1.663 56.619 54.840 0.194 0.000 0.749 496 L CB -0.751 41.430 42.059 0.203 0.000 0.890 496 L HN 0.268 nan 8.230 nan 0.000 0.431 497 L N -0.141 121.111 121.223 0.049 0.000 2.187 497 L HA -0.212 4.122 4.340 -0.012 0.000 0.213 497 L C 2.701 179.536 176.870 -0.059 0.000 1.100 497 L CA 1.000 55.845 54.840 0.009 0.000 0.765 497 L CB -0.678 41.386 42.059 0.007 0.000 0.904 497 L HN 0.288 nan 8.230 nan 0.000 0.437 498 A N -0.342 122.431 122.820 -0.078 0.000 2.119 498 A HA -0.127 4.186 4.320 -0.012 0.000 0.216 498 A C 2.326 179.776 177.584 -0.223 0.000 1.152 498 A CA 1.114 53.089 52.037 -0.104 0.000 0.708 498 A CB -0.227 18.740 19.000 -0.055 0.000 0.805 498 A HN 0.309 nan 8.150 nan 0.000 0.460 499 R N -1.962 118.274 120.500 -0.441 0.000 2.195 499 R HA 0.260 4.593 4.340 -0.012 0.000 0.197 499 R C 0.465 176.155 176.300 -1.016 0.000 0.990 499 R CA 1.116 56.683 56.100 -0.887 0.000 1.048 499 R CB -0.278 29.028 30.300 -1.658 0.000 0.997 499 R HN 0.362 nan 8.270 nan 0.000 0.502 500 F N -0.571 119.128 119.950 -0.417 0.000 2.706 500 F HA 0.405 4.932 4.527 0.001 0.000 0.308 500 F C 0.094 175.791 175.800 -0.172 0.000 1.095 500 F CA -0.659 57.127 58.000 -0.358 0.000 1.244 500 F CB 0.397 39.145 39.000 -0.419 0.000 1.063 500 F HN -0.071 nan 8.300 nan 0.000 0.582 501 D N -1.186 119.215 120.400 0.003 0.000 2.414 501 D HA 0.545 5.178 4.640 -0.012 0.000 0.241 501 D C 0.634 176.930 176.300 -0.006 0.000 1.008 501 D CA 0.789 54.795 54.000 0.009 0.000 1.001 501 D CB 1.644 42.448 40.800 0.007 0.000 1.277 501 D HN 0.212 nan 8.370 nan 0.000 0.538 502 G N 0.162 108.964 108.800 0.003 0.000 2.578 502 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.275 502 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.275 502 G C 1.004 175.912 174.900 0.013 0.000 1.271 502 G CA 1.025 46.126 45.100 0.001 0.000 0.941 502 G HN 0.913 nan 8.290 nan 0.000 0.564 503 A N -1.471 121.354 122.820 0.008 0.000 1.902 503 A HA 0.013 4.326 4.320 -0.012 0.000 0.217 503 A C 2.203 179.822 177.584 0.058 0.000 1.181 503 A CA 2.410 54.462 52.037 0.025 0.000 0.623 503 A CB -0.505 18.490 19.000 -0.008 0.000 0.818 503 A HN 0.727 nan 8.150 nan 0.000 0.443 504 E N -0.368 119.841 120.200 0.015 0.000 2.085 504 E HA -0.165 4.178 4.350 -0.012 0.000 0.194 504 E C 2.217 178.859 176.600 0.071 0.000 0.994 504 E CA 1.193 57.613 56.400 0.033 0.000 0.801 504 E CB -0.817 28.845 29.700 -0.062 0.000 0.743 504 E HN 0.582 nan 8.360 nan 0.000 0.453 505 G N 1.112 109.920 108.800 0.013 0.000 2.491 505 G HA2 -0.310 3.643 3.960 -0.012 0.000 0.218 505 G HA3 -0.310 3.643 3.960 -0.012 0.000 0.218 505 G C 1.868 176.843 174.900 0.125 0.000 1.180 505 G CA 1.333 46.463 45.100 0.050 0.000 0.774 505 G HN 0.240 nan 8.290 nan 0.000 0.562 506 S N -0.829 114.933 115.700 0.104 0.000 2.382 506 S HA -0.104 4.359 4.470 -0.012 0.000 0.228 506 S C 1.774 176.453 174.600 0.131 0.000 1.027 506 S CA 1.047 59.298 58.200 0.085 0.000 0.991 506 S CB -0.322 62.925 63.200 0.078 0.000 0.823 506 S HN 0.642 nan 8.310 nan 0.000 0.469 507 W N 1.068 122.365 121.300 -0.005 0.000 2.409 507 W HA -0.118 4.542 4.660 -0.000 0.000 0.299 507 W C 1.881 178.399 176.519 -0.000 0.000 1.203 507 W CA 0.690 58.029 57.345 -0.010 0.000 1.298 507 W CB -0.494 28.959 29.460 -0.012 0.000 1.127 507 W HN 0.341 nan 8.180 nan 0.000 0.528 508 F N 2.104 122.050 119.950 -0.007 0.000 2.095 508 F HA -0.293 4.224 4.527 -0.018 0.000 0.298 508 F C 2.792 178.508 175.800 -0.141 0.000 1.104 508 F CA 2.816 60.731 58.000 -0.142 0.000 1.232 508 F CB -0.954 37.930 39.000 -0.193 0.000 0.987 508 F HN -0.038 nan 8.300 nan 0.000 0.475 509 Q N 0.677 120.467 119.800 -0.016 0.000 2.061 509 Q HA -0.306 4.027 4.340 -0.012 0.000 0.204 509 Q C 2.447 178.312 176.000 -0.225 0.000 0.984 509 Q CA 2.243 57.978 55.803 -0.112 0.000 0.846 509 Q CB -0.392 28.294 28.738 -0.088 0.000 0.902 509 Q HN 0.494 nan 8.270 nan 0.000 0.421 510 K N -0.233 120.010 120.400 -0.262 0.000 2.097 510 K HA -0.155 4.158 4.320 -0.012 0.000 0.206 510 K C 1.939 178.326 176.600 -0.356 0.000 1.049 510 K CA 1.239 57.357 56.287 -0.281 0.000 0.933 510 K CB 0.046 32.347 32.500 -0.331 0.000 0.717 510 K HN 0.265 nan 8.250 nan 0.000 0.442 511 I N 0.341 120.597 120.570 -0.523 0.000 2.339 511 I HA -0.143 4.020 4.170 -0.012 0.000 0.245 511 I C 2.442 178.383 176.117 -0.293 0.000 1.096 511 I CA 0.874 61.891 61.300 -0.471 0.000 1.408 511 I CB -1.235 36.411 38.000 -0.590 0.000 1.092 511 I HN 0.159 nan 8.210 nan 0.000 0.423 512 S N 0.365 115.815 115.700 -0.417 0.000 2.374 512 S HA -0.217 4.246 4.470 -0.012 0.000 0.227 512 S C 2.334 176.899 174.600 -0.059 0.000 1.037 512 S CA 2.187 60.227 58.200 -0.268 0.000 1.024 512 S CB -0.198 62.712 63.200 -0.483 0.000 0.861 512 S HN 0.463 nan 8.310 nan 0.000 0.456 513 S N 0.301 115.953 115.700 -0.080 0.000 2.383 513 S HA 0.004 4.467 4.470 -0.012 0.000 0.227 513 S C 1.982 176.580 174.600 -0.004 0.000 1.026 513 S CA 0.887 59.093 58.200 0.009 0.000 0.981 513 S CB -0.240 63.014 63.200 0.091 0.000 0.818 513 S HN 0.518 nan 8.310 nan 0.000 0.472 514 R N -0.700 119.781 120.500 -0.032 0.000 2.083 514 R HA -0.068 4.265 4.340 -0.012 0.000 0.237 514 R C 2.099 178.407 176.300 0.014 0.000 1.137 514 R CA 1.935 58.015 56.100 -0.033 0.000 0.951 514 R CB -0.553 29.713 30.300 -0.056 0.000 0.851 514 R HN 0.537 nan 8.270 nan 0.000 0.434 515 F N 0.534 120.432 119.950 -0.087 0.000 2.051 515 F HA -0.281 4.242 4.527 -0.008 0.000 0.296 515 F C 2.326 178.102 175.800 -0.039 0.000 1.122 515 F CA 1.502 59.471 58.000 -0.052 0.000 1.201 515 F CB -0.374 38.608 39.000 -0.029 0.000 0.978 515 F HN 0.017 nan 8.300 nan 0.000 0.472 516 C N -0.131 119.278 119.300 0.183 0.000 2.413 516 C HA -0.170 4.283 4.460 -0.012 0.000 0.277 516 C C 2.980 177.931 174.990 -0.064 0.000 1.265 516 C CA 1.514 60.579 59.018 0.078 0.000 1.752 516 C CB -1.466 26.344 27.740 0.116 0.000 1.998 516 C HN 0.553 nan 8.230 nan 0.000 0.489 517 S N -0.064 115.592 115.700 -0.073 0.000 2.419 517 S HA -0.113 4.350 4.470 -0.012 0.000 0.235 517 S C 1.856 176.378 174.600 -0.130 0.000 1.019 517 S CA 1.132 59.273 58.200 -0.099 0.000 0.982 517 S CB -0.228 62.910 63.200 -0.102 0.000 0.789 517 S HN 0.539 nan 8.310 nan 0.000 0.490 518 R N 0.979 121.368 120.500 -0.186 0.000 2.334 518 R HA 0.194 4.527 4.340 -0.012 0.000 0.216 518 R C 2.040 178.239 176.300 -0.168 0.000 0.905 518 R CA -0.009 55.985 56.100 -0.178 0.000 1.064 518 R CB -0.390 29.772 30.300 -0.229 0.000 1.046 518 R HN 0.573 nan 8.270 nan 0.000 0.508 519 Q N 0.835 120.510 119.800 -0.208 0.000 2.062 519 Q HA -0.197 4.136 4.340 -0.012 0.000 0.209 519 Q C 1.539 177.465 176.000 -0.123 0.000 0.996 519 Q CA 2.824 58.510 55.803 -0.195 0.000 0.859 519 Q CB 0.096 28.765 28.738 -0.116 0.000 0.920 519 Q HN 0.307 nan 8.270 nan 0.000 0.415 520 S N -0.803 114.857 115.700 -0.066 0.000 2.470 520 S HA -0.080 4.383 4.470 -0.012 0.000 0.225 520 S C 1.645 176.219 174.600 -0.043 0.000 1.006 520 S CA 0.417 58.586 58.200 -0.053 0.000 0.934 520 S CB -0.497 62.681 63.200 -0.036 0.000 0.778 520 S HN 0.513 nan 8.310 nan 0.000 0.517 521 F N 3.187 123.042 119.950 -0.159 0.000 2.102 521 F HA 0.090 4.609 4.527 -0.012 0.000 0.298 521 F C 2.501 178.184 175.800 -0.195 0.000 1.105 521 F CA 1.051 58.954 58.000 -0.162 0.000 1.239 521 F CB -0.897 38.000 39.000 -0.172 0.000 0.991 521 F HN 0.272 nan 8.300 nan 0.000 0.474 522 A N 0.899 123.589 122.820 -0.216 0.000 1.883 522 A HA -0.160 4.153 4.320 -0.012 0.000 0.217 522 A C 2.310 179.687 177.584 -0.345 0.000 1.186 522 A CA 1.979 53.785 52.037 -0.385 0.000 0.624 522 A CB -1.289 17.458 19.000 -0.422 0.000 0.822 522 A HN 0.521 nan 8.150 nan 0.000 0.444 523 L N -0.207 120.876 121.223 -0.233 0.000 2.017 523 L HA -0.251 4.082 4.340 -0.012 0.000 0.208 523 L C 2.792 179.573 176.870 -0.149 0.000 1.073 523 L CA 1.972 56.720 54.840 -0.153 0.000 0.745 523 L CB -0.728 41.270 42.059 -0.101 0.000 0.894 523 L HN 0.737 nan 8.230 nan 0.000 0.432 524 E N -0.751 119.333 120.200 -0.193 0.000 2.106 524 E HA -0.246 4.097 4.350 -0.012 0.000 0.192 524 E C 2.065 178.537 176.600 -0.214 0.000 0.984 524 E CA 0.780 57.073 56.400 -0.179 0.000 0.806 524 E CB -0.271 29.326 29.700 -0.171 0.000 0.750 524 E HN 0.435 nan 8.360 nan 0.000 0.458 525 Q N 0.321 119.893 119.800 -0.380 0.000 2.084 525 Q HA -0.102 4.231 4.340 -0.012 0.000 0.202 525 Q C 2.276 178.237 176.000 -0.064 0.000 0.978 525 Q CA 0.912 56.516 55.803 -0.332 0.000 0.844 525 Q CB -0.206 28.149 28.738 -0.638 0.000 0.898 525 Q HN 0.323 nan 8.270 nan 0.000 0.426 526 L N 1.045 122.241 121.223 -0.045 0.000 2.056 526 L HA -0.132 4.201 4.340 -0.012 0.000 0.207 526 L C 2.328 179.326 176.870 0.214 0.000 1.078 526 L CA 1.669 56.627 54.840 0.195 0.000 0.749 526 L CB -0.971 41.176 42.059 0.147 0.000 0.901 526 L HN 0.192 nan 8.230 nan 0.000 0.433 527 K N -0.640 119.803 120.400 0.071 0.000 2.057 527 K HA -0.113 4.200 4.320 -0.012 0.000 0.206 527 K C 2.074 178.708 176.600 0.056 0.000 1.050 527 K CA 1.194 57.515 56.287 0.058 0.000 0.935 527 K CB 0.023 32.527 32.500 0.007 0.000 0.715 527 K HN 0.231 nan 8.250 nan 0.000 0.439 528 A N 1.586 124.418 122.820 0.021 0.000 1.902 528 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 528 A C 1.975 179.581 177.584 0.036 0.000 1.181 528 A CA 1.506 53.550 52.037 0.012 0.000 0.623 528 A CB -0.385 18.602 19.000 -0.023 0.000 0.818 528 A HN 0.246 nan 8.150 nan 0.000 0.443 529 K N -0.611 119.823 120.400 0.057 0.000 2.032 529 K HA -0.205 4.108 4.320 -0.012 0.000 0.209 529 K C 2.299 179.026 176.600 0.212 0.000 1.048 529 K CA 1.858 58.154 56.287 0.015 0.000 0.927 529 K CB -0.259 32.038 32.500 -0.338 0.000 0.712 529 K HN 0.636 nan 8.250 nan 0.000 0.441 530 Q N -0.133 119.875 119.800 0.346 0.000 2.197 530 Q HA -0.180 4.153 4.340 -0.012 0.000 0.207 530 Q C 2.114 178.176 176.000 0.103 0.000 0.984 530 Q CA 1.341 57.276 55.803 0.219 0.000 0.869 530 Q CB -0.069 28.739 28.738 0.117 0.000 0.906 530 Q HN 0.205 nan 8.270 nan 0.000 0.426 531 R N 0.243 120.788 120.500 0.076 0.000 2.127 531 R HA -0.050 4.283 4.340 -0.012 0.000 0.217 531 R C 2.038 178.359 176.300 0.035 0.000 1.074 531 R CA 0.759 56.884 56.100 0.042 0.000 0.991 531 R CB 0.277 30.594 30.300 0.029 0.000 0.895 531 R HN -0.064 nan 8.270 nan 0.000 0.450 532 K N 0.207 120.628 120.400 0.036 0.000 2.244 532 K HA -0.027 4.286 4.320 -0.012 0.000 0.200 532 K C -0.433 176.179 176.600 0.020 0.000 1.052 532 K CA 0.605 56.901 56.287 0.016 0.000 0.980 532 K CB 0.266 32.763 32.500 -0.005 0.000 0.838 532 K HN -0.023 nan 8.250 nan 0.000 0.481 533 D N 1.238 121.661 120.400 0.038 0.000 2.441 533 D HA 0.216 4.849 4.640 -0.012 0.000 0.231 533 D C -2.064 174.288 176.300 0.087 0.000 1.073 533 D CA -2.433 51.600 54.000 0.054 0.000 0.850 533 D CB 1.825 42.643 40.800 0.030 0.000 1.062 533 D HN -0.104 nan 8.370 nan 0.000 0.524 534 P HA -0.127 nan 4.420 nan 0.000 0.218 534 P C 1.329 178.677 177.300 0.080 0.000 1.148 534 P CA 0.781 63.917 63.100 0.059 0.000 0.822 534 P CB 0.291 32.019 31.700 0.047 0.000 0.784 535 R N -1.137 119.436 120.500 0.123 0.000 2.081 535 R HA -0.144 4.189 4.340 -0.012 0.000 0.235 535 R C 2.086 178.499 176.300 0.188 0.000 1.131 535 R CA 1.352 57.566 56.100 0.189 0.000 0.960 535 R CB -0.906 29.553 30.300 0.265 0.000 0.856 535 R HN 0.085 nan 8.270 nan 0.000 0.436 536 F N 0.635 120.514 119.950 -0.119 0.000 2.234 536 F HA -0.105 4.415 4.527 -0.013 0.000 0.296 536 F C 2.295 178.013 175.800 -0.137 0.000 1.089 536 F CA 0.909 58.635 58.000 -0.457 0.000 1.343 536 F CB -0.745 37.857 39.000 -0.664 0.000 1.040 536 F HN 0.169 nan 8.300 nan 0.000 0.498 537 C N 0.735 119.979 119.300 -0.093 0.000 2.393 537 C HA -0.168 4.285 4.460 -0.012 0.000 0.276 537 C C 3.106 178.025 174.990 -0.118 0.000 1.215 537 C CA 1.798 60.745 59.018 -0.118 0.000 1.743 537 C CB -1.676 26.056 27.740 -0.013 0.000 2.044 537 C HN 0.584 nan 8.230 nan 0.000 0.464 538 A N -1.067 121.731 122.820 -0.036 0.000 2.019 538 A HA -0.107 4.206 4.320 -0.012 0.000 0.219 538 A C 1.975 179.535 177.584 -0.040 0.000 1.164 538 A CA 1.778 53.803 52.037 -0.020 0.000 0.644 538 A CB -0.927 18.092 19.000 0.030 0.000 0.805 538 A HN 0.752 nan 8.150 nan 0.000 0.449 539 F N 0.553 120.396 119.950 -0.178 0.000 2.084 539 F HA -0.116 4.403 4.527 -0.013 0.000 0.296 539 F C 2.191 177.842 175.800 -0.248 0.000 1.111 539 F CA 1.949 59.847 58.000 -0.169 0.000 1.224 539 F CB -0.406 38.520 39.000 -0.122 0.000 0.991 539 F HN 0.014 nan 8.300 nan 0.000 0.471 540 V N 0.918 120.635 119.914 -0.327 0.000 2.287 540 V HA -0.371 3.742 4.120 -0.012 0.000 0.248 540 V C 2.375 178.355 176.094 -0.190 0.000 1.053 540 V CA 2.425 64.575 62.300 -0.251 0.000 1.027 540 V CB -1.010 30.657 31.823 -0.259 0.000 0.646 540 V HN 0.435 nan 8.190 nan 0.000 0.447 541 Q N -0.646 119.054 119.800 -0.166 0.000 2.181 541 Q HA -0.297 4.036 4.340 -0.012 0.000 0.205 541 Q C 2.288 178.198 176.000 -0.150 0.000 0.980 541 Q CA 1.984 57.719 55.803 -0.114 0.000 0.862 541 Q CB -0.132 28.557 28.738 -0.080 0.000 0.905 541 Q HN 0.696 nan 8.270 nan 0.000 0.429 542 E N 0.312 120.367 120.200 -0.242 0.000 2.112 542 E HA -0.064 4.279 4.350 -0.012 0.000 0.190 542 E C 1.728 178.141 176.600 -0.311 0.000 0.979 542 E CA 1.066 57.319 56.400 -0.245 0.000 0.814 542 E CB -0.111 29.441 29.700 -0.247 0.000 0.762 542 E HN 0.307 nan 8.360 nan 0.000 0.460 543 A N 0.655 123.172 122.820 -0.505 0.000 1.969 543 A HA -0.148 4.165 4.320 -0.012 0.000 0.218 543 A C 1.902 179.342 177.584 -0.240 0.000 1.169 543 A CA 1.533 53.221 52.037 -0.583 0.000 0.635 543 A CB -0.462 17.836 19.000 -1.171 0.000 0.810 543 A HN 0.318 nan 8.150 nan 0.000 0.445 544 E N 0.245 120.400 120.200 -0.074 0.000 2.427 544 E HA -0.065 4.278 4.350 -0.012 0.000 0.196 544 E C 1.798 178.400 176.600 0.004 0.000 1.028 544 E CA 0.764 57.205 56.400 0.068 0.000 0.864 544 E CB -0.024 29.729 29.700 0.089 0.000 0.813 544 E HN 0.775 nan 8.360 nan 0.000 0.514 545 S N 0.248 115.917 115.700 -0.052 0.000 2.603 545 S HA 0.081 4.544 4.470 -0.012 0.000 0.220 545 S C 0.826 175.402 174.600 -0.039 0.000 0.967 545 S CA -0.215 57.959 58.200 -0.042 0.000 0.920 545 S CB 0.089 63.257 63.200 -0.055 0.000 0.773 545 S HN 0.027 nan 8.310 nan 0.000 0.529 546 R N 1.881 122.352 120.500 -0.048 0.000 2.410 546 R HA 0.304 4.637 4.340 -0.012 0.000 0.288 546 R C -1.663 174.630 176.300 -0.012 0.000 1.051 546 R CA -2.050 54.023 56.100 -0.044 0.000 1.021 546 R CB 0.267 30.521 30.300 -0.077 0.000 1.032 546 R HN 0.099 nan 8.270 nan 0.000 0.481 547 P HA -0.185 nan 4.420 nan 0.000 0.216 547 P C 0.638 177.945 177.300 0.013 0.000 1.150 547 P CA 1.417 64.518 63.100 0.002 0.000 0.843 547 P CB 0.179 31.878 31.700 -0.002 0.000 0.787 548 R N -1.244 119.265 120.500 0.015 0.000 2.293 548 R HA -0.045 4.288 4.340 -0.012 0.000 0.219 548 R C 2.072 178.403 176.300 0.052 0.000 1.091 548 R CA 0.769 56.887 56.100 0.030 0.000 1.004 548 R CB -0.839 29.479 30.300 0.030 0.000 0.865 548 R HN 0.223 nan 8.270 nan 0.000 0.469 549 C N 0.821 120.159 119.300 0.062 0.000 2.456 549 C HA 0.034 4.487 4.460 -0.012 0.000 0.279 549 C C 0.485 175.509 174.990 0.057 0.000 1.427 549 C CA -0.085 58.988 59.018 0.091 0.000 1.778 549 C CB -0.901 26.910 27.740 0.119 0.000 1.842 549 C HN 0.580 nan 8.230 nan 0.000 0.531 550 R N 0.423 120.946 120.500 0.038 0.000 3.225 550 R HA -0.289 4.044 4.340 -0.012 0.000 0.245 550 R C 0.266 176.581 176.300 0.024 0.000 0.928 550 R CA 0.999 57.115 56.100 0.026 0.000 0.632 550 R CB -2.480 27.833 30.300 0.023 0.000 1.038 550 R HN 0.642 nan 8.270 nan 0.000 0.461 551 R N -1.913 118.602 120.500 0.025 0.000 3.994 551 R HA -0.161 4.172 4.340 -0.012 0.000 0.403 551 R C 0.095 176.409 176.300 0.022 0.000 1.126 551 R CA 1.701 57.814 56.100 0.021 0.000 1.143 551 R CB -0.937 29.371 30.300 0.014 0.000 1.695 551 R HN 0.517 nan 8.270 nan 0.000 0.555 552 L N 1.430 122.670 121.223 0.029 0.000 2.326 552 L HA 0.221 4.554 4.340 -0.012 0.000 0.278 552 L C 0.912 177.797 176.870 0.025 0.000 1.092 552 L CA -0.067 54.786 54.840 0.022 0.000 0.810 552 L CB 1.303 43.374 42.059 0.020 0.000 1.153 552 L HN 0.166 nan 8.230 nan 0.000 0.439 553 Q N 0.934 120.737 119.800 0.005 0.000 2.249 553 Q HA 0.090 4.423 4.340 -0.012 0.000 0.226 553 Q C 0.821 176.771 176.000 -0.084 0.000 0.983 553 Q CA -0.751 55.049 55.803 -0.005 0.000 0.930 553 Q CB 1.362 30.098 28.738 -0.003 0.000 1.193 553 Q HN 0.449 nan 8.270 nan 0.000 0.508 554 L N 2.255 123.378 121.223 -0.167 0.000 2.081 554 L HA -0.252 4.081 4.340 -0.012 0.000 0.212 554 L C 1.977 178.759 176.870 -0.146 0.000 1.080 554 L CA 2.088 56.720 54.840 -0.346 0.000 0.754 554 L CB -0.520 41.356 42.059 -0.306 0.000 0.893 554 L HN 0.679 nan 8.230 nan 0.000 0.433 555 K N -2.123 118.234 120.400 -0.072 0.000 2.288 555 K HA -0.093 4.220 4.320 -0.012 0.000 0.201 555 K C 1.204 177.787 176.600 -0.027 0.000 1.048 555 K CA 1.346 57.608 56.287 -0.041 0.000 0.956 555 K CB -0.348 32.137 32.500 -0.025 0.000 0.746 555 K HN 0.317 nan 8.250 nan 0.000 0.461 556 D N 1.050 121.433 120.400 -0.028 0.000 2.249 556 D HA 0.017 4.650 4.640 -0.012 0.000 0.205 556 D C 1.907 178.209 176.300 0.004 0.000 0.962 556 D CA 0.931 54.926 54.000 -0.008 0.000 0.860 556 D CB 0.038 40.835 40.800 -0.004 0.000 0.955 556 D HN 0.314 nan 8.370 nan 0.000 0.505 557 M N 0.053 119.642 119.600 -0.018 0.000 2.288 557 M HA 0.018 4.491 4.480 -0.012 0.000 0.266 557 M C 2.156 178.506 176.300 0.085 0.000 1.072 557 M CA 0.732 56.037 55.300 0.008 0.000 1.132 557 M CB 0.068 32.640 32.600 -0.046 0.000 1.386 557 M HN -0.070 nan 8.290 nan 0.000 0.432 558 I N 0.538 121.164 120.570 0.093 0.000 2.142 558 I HA -0.192 3.971 4.170 -0.012 0.000 0.240 558 I C -0.623 175.615 176.117 0.202 0.000 1.078 558 I CA 1.396 62.806 61.300 0.183 0.000 1.343 558 I CB -1.672 36.359 38.000 0.052 0.000 1.046 558 I HN 0.133 nan 8.210 nan 0.000 0.405 559 P HA -0.118 nan 4.420 nan 0.000 0.226 559 P C 1.394 178.768 177.300 0.123 0.000 1.146 559 P CA 1.227 64.384 63.100 0.094 0.000 0.773 559 P CB -0.312 31.414 31.700 0.044 0.000 0.772 560 T N -0.479 114.161 114.554 0.143 0.000 2.788 560 T HA -0.177 4.166 4.350 -0.012 0.000 0.268 560 T C 1.714 176.530 174.700 0.194 0.000 1.044 560 T CA 1.547 63.734 62.100 0.146 0.000 1.139 560 T CB -0.464 68.487 68.868 0.137 0.000 0.867 560 T HN 0.195 nan 8.240 nan 0.000 0.454 561 E N 1.048 121.400 120.200 0.253 0.000 2.051 561 E HA -0.115 4.228 4.350 -0.012 0.000 0.192 561 E C 2.052 178.734 176.600 0.138 0.000 0.991 561 E CA 1.155 57.688 56.400 0.222 0.000 0.799 561 E CB -0.376 29.457 29.700 0.221 0.000 0.748 561 E HN 0.357 nan 8.360 nan 0.000 0.449 562 M N 0.352 120.041 119.600 0.148 0.000 2.117 562 M HA -0.147 4.326 4.480 -0.012 0.000 0.262 562 M C 1.944 178.268 176.300 0.040 0.000 1.065 562 M CA 1.722 57.079 55.300 0.095 0.000 1.114 562 M CB -0.188 32.461 32.600 0.081 0.000 1.361 562 M HN 0.115 nan 8.290 nan 0.000 0.408 563 Q N -0.708 119.107 119.800 0.025 0.000 2.096 563 Q HA -0.249 4.084 4.340 -0.012 0.000 0.204 563 Q C 2.247 178.188 176.000 -0.099 0.000 0.982 563 Q CA 2.045 57.835 55.803 -0.021 0.000 0.850 563 Q CB -0.392 28.342 28.738 -0.006 0.000 0.901 563 Q HN 0.565 nan 8.270 nan 0.000 0.422 564 R N 0.800 121.198 120.500 -0.169 0.000 2.092 564 R HA -0.102 4.231 4.340 -0.012 0.000 0.231 564 R C 2.016 178.064 176.300 -0.419 0.000 1.119 564 R CA 0.956 56.819 56.100 -0.394 0.000 0.970 564 R CB -0.199 29.690 30.300 -0.685 0.000 0.864 564 R HN 0.208 nan 8.270 nan 0.000 0.440 565 L N 0.400 121.566 121.223 -0.094 0.000 2.083 565 L HA -0.146 4.187 4.340 -0.012 0.000 0.209 565 L C 2.480 179.366 176.870 0.027 0.000 1.083 565 L CA 1.880 56.782 54.840 0.103 0.000 0.752 565 L CB -0.730 41.443 42.059 0.191 0.000 0.899 565 L HN 0.495 nan 8.230 nan 0.000 0.433 566 T N -3.791 110.748 114.554 -0.025 0.000 3.035 566 T HA -0.121 4.222 4.350 -0.012 0.000 0.268 566 T C 1.881 176.550 174.700 -0.053 0.000 1.109 566 T CA 0.570 62.659 62.100 -0.019 0.000 1.119 566 T CB -0.033 68.829 68.868 -0.011 0.000 0.900 566 T HN 0.104 nan 8.240 nan 0.000 0.503 567 K N -0.162 120.155 120.400 -0.138 0.000 2.186 567 K HA 0.084 4.397 4.320 -0.012 0.000 0.202 567 K C 1.880 178.422 176.600 -0.097 0.000 1.052 567 K CA 0.543 56.743 56.287 -0.144 0.000 0.965 567 K CB -0.361 32.007 32.500 -0.220 0.000 0.746 567 K HN 0.419 nan 8.250 nan 0.000 0.457 568 Y N 0.985 121.268 120.300 -0.028 0.000 2.114 568 Y HA -0.167 4.377 4.550 -0.011 0.000 0.282 568 Y C -0.684 175.140 175.900 -0.127 0.000 1.165 568 Y CA 1.179 59.220 58.100 -0.098 0.000 1.148 568 Y CB -1.805 36.505 38.460 -0.250 0.000 0.972 568 Y HN 0.175 nan 8.280 nan 0.000 0.504 569 P HA -0.151 nan 4.420 nan 0.000 0.217 569 P C 1.700 179.003 177.300 0.005 0.000 1.150 569 P CA 1.474 64.571 63.100 -0.005 0.000 0.832 569 P CB -0.090 31.606 31.700 -0.006 0.000 0.787 570 L N -1.599 119.630 121.223 0.010 0.000 2.046 570 L HA -0.167 4.166 4.340 -0.012 0.000 0.208 570 L C 2.391 179.272 176.870 0.018 0.000 1.077 570 L CA 1.502 56.346 54.840 0.007 0.000 0.747 570 L CB -1.009 41.048 42.059 -0.002 0.000 0.896 570 L HN 0.012 nan 8.230 nan 0.000 0.432 571 L N -0.947 120.299 121.223 0.039 0.000 2.072 571 L HA -0.199 4.134 4.340 -0.012 0.000 0.205 571 L C 2.433 179.335 176.870 0.053 0.000 1.079 571 L CA 0.721 55.596 54.840 0.058 0.000 0.752 571 L CB -0.345 41.778 42.059 0.108 0.000 0.906 571 L HN 0.186 nan 8.230 nan 0.000 0.436 572 L N -0.709 120.540 121.223 0.044 0.000 2.156 572 L HA -0.145 4.188 4.340 -0.012 0.000 0.208 572 L C 2.550 179.424 176.870 0.007 0.000 1.095 572 L CA 1.467 56.319 54.840 0.020 0.000 0.770 572 L CB -0.698 41.342 42.059 -0.031 0.000 0.914 572 L HN 0.218 nan 8.230 nan 0.000 0.439 573 Q N -1.185 118.616 119.800 0.002 0.000 2.030 573 Q HA -0.199 4.134 4.340 -0.012 0.000 0.204 573 Q C 2.422 178.425 176.000 0.005 0.000 0.986 573 Q CA 2.050 57.853 55.803 -0.001 0.000 0.843 573 Q CB -0.216 28.521 28.738 -0.003 0.000 0.904 573 Q HN 0.401 nan 8.270 nan 0.000 0.420 574 S N 0.477 116.183 115.700 0.010 0.000 2.359 574 S HA -0.159 4.304 4.470 -0.012 0.000 0.224 574 S C 1.920 176.528 174.600 0.013 0.000 1.035 574 S CA 1.118 59.324 58.200 0.011 0.000 1.018 574 S CB -0.276 62.932 63.200 0.014 0.000 0.876 574 S HN 0.271 nan 8.310 nan 0.000 0.448 575 I N 1.208 121.789 120.570 0.019 0.000 2.142 575 I HA -0.164 3.999 4.170 -0.012 0.000 0.240 575 I C 2.765 178.891 176.117 0.015 0.000 1.078 575 I CA 1.218 62.530 61.300 0.021 0.000 1.343 575 I CB -1.110 36.909 38.000 0.031 0.000 1.046 575 I HN 0.380 nan 8.210 nan 0.000 0.405 576 G N 0.989 109.796 108.800 0.012 0.000 2.529 576 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.219 576 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.219 576 G C 1.467 176.369 174.900 0.004 0.000 1.177 576 G CA 1.160 46.264 45.100 0.007 0.000 0.773 576 G HN 0.632 nan 8.290 nan 0.000 0.573 577 Q N -0.359 119.443 119.800 0.003 0.000 2.482 577 Q HA 0.111 4.444 4.340 -0.012 0.000 0.209 577 Q C 0.961 176.963 176.000 0.003 0.000 0.961 577 Q CA 0.651 56.456 55.803 0.002 0.000 0.945 577 Q CB 0.022 28.760 28.738 0.001 0.000 1.012 577 Q HN 0.349 nan 8.270 nan 0.000 0.515 578 N N 0.700 119.403 118.700 0.005 0.000 2.200 578 N HA 0.097 4.830 4.740 -0.012 0.000 0.224 578 N C -0.822 174.692 175.510 0.006 0.000 1.179 578 N CA 0.124 53.177 53.050 0.006 0.000 0.877 578 N CB 1.319 39.810 38.487 0.007 0.000 1.072 578 N HN 0.081 nan 8.380 nan 0.000 0.519 579 T N 1.085 115.643 114.554 0.006 0.000 2.743 579 T HA 0.187 4.530 4.350 -0.012 0.000 0.293 579 T C 1.202 175.905 174.700 0.004 0.000 0.945 579 T CA -0.310 61.794 62.100 0.006 0.000 1.030 579 T CB 2.050 70.922 68.868 0.008 0.000 0.912 579 T HN -0.032 nan 8.240 nan 0.000 0.483 580 E N 2.230 122.432 120.200 0.004 0.000 2.033 580 E HA -0.048 4.295 4.350 -0.012 0.000 0.189 580 E C 0.977 177.578 176.600 0.003 0.000 0.979 580 E CA 0.774 57.175 56.400 0.003 0.000 0.802 580 E CB -0.059 29.642 29.700 0.002 0.000 0.763 580 E HN 0.824 nan 8.360 nan 0.000 0.449 581 E N 2.375 122.576 120.200 0.003 0.000 2.344 581 E HA 0.011 4.354 4.350 -0.012 0.000 0.270 581 E C -1.891 174.710 176.600 0.003 0.000 1.021 581 E CA -1.277 55.124 56.400 0.003 0.000 0.887 581 E CB 1.091 30.793 29.700 0.003 0.000 0.997 581 E HN -0.156 nan 8.360 nan 0.000 0.429 582 P HA -0.208 nan 4.420 nan 0.000 0.215 582 P C 1.040 178.341 177.300 0.002 0.000 1.157 582 P CA 1.907 65.008 63.100 0.001 0.000 0.863 582 P CB -0.231 31.469 31.700 0.000 0.000 0.787 583 T N -1.578 112.977 114.554 0.002 0.000 2.746 583 T HA -0.189 4.154 4.350 -0.012 0.000 0.267 583 T C 1.894 176.596 174.700 0.003 0.000 1.039 583 T CA 1.545 63.646 62.100 0.002 0.000 1.142 583 T CB -1.028 67.841 68.868 0.002 0.000 0.866 583 T HN 0.082 nan 8.240 nan 0.000 0.444 584 E N 1.817 122.019 120.200 0.005 0.000 2.058 584 E HA -0.164 4.179 4.350 -0.012 0.000 0.194 584 E C 2.401 179.005 176.600 0.008 0.000 0.997 584 E CA 1.395 57.799 56.400 0.007 0.000 0.801 584 E CB -0.397 29.308 29.700 0.008 0.000 0.746 584 E HN 0.567 nan 8.360 nan 0.000 0.450 585 R N 0.180 120.683 120.500 0.006 0.000 2.096 585 R HA -0.170 4.163 4.340 -0.012 0.000 0.235 585 R C 2.345 178.647 176.300 0.003 0.000 1.127 585 R CA 1.730 57.833 56.100 0.005 0.000 0.968 585 R CB -0.251 30.051 30.300 0.003 0.000 0.861 585 R HN 0.334 nan 8.270 nan 0.000 0.440 586 E N 0.516 120.717 120.200 0.002 0.000 2.110 586 E HA -0.203 4.140 4.350 -0.012 0.000 0.193 586 E C 1.621 178.221 176.600 0.001 0.000 0.988 586 E CA 1.346 57.746 56.400 0.000 0.000 0.804 586 E CB 0.177 29.877 29.700 -0.000 0.000 0.745 586 E HN 0.291 nan 8.360 nan 0.000 0.458 587 K N -0.104 120.299 120.400 0.005 0.000 2.057 587 K HA -0.107 4.206 4.320 -0.012 0.000 0.207 587 K C 2.129 178.735 176.600 0.010 0.000 1.049 587 K CA 1.366 57.658 56.287 0.008 0.000 0.931 587 K CB 0.031 32.538 32.500 0.012 0.000 0.714 587 K HN 0.065 nan 8.250 nan 0.000 0.440 588 V N 1.610 121.530 119.914 0.010 0.000 2.453 588 V HA -0.186 3.927 4.120 -0.012 0.000 0.247 588 V C 1.851 177.943 176.094 -0.003 0.000 1.048 588 V CA 1.665 63.972 62.300 0.012 0.000 1.049 588 V CB -0.340 31.493 31.823 0.016 0.000 0.672 588 V HN 0.310 nan 8.190 nan 0.000 0.457 589 E N -0.292 119.905 120.200 -0.005 0.000 2.152 589 E HA -0.163 4.180 4.350 -0.012 0.000 0.192 589 E C 2.060 178.649 176.600 -0.019 0.000 0.983 589 E CA 0.789 57.182 56.400 -0.012 0.000 0.818 589 E CB -0.088 29.607 29.700 -0.009 0.000 0.758 589 E HN 0.393 nan 8.360 nan 0.000 0.467 590 L N 0.929 122.145 121.223 -0.013 0.000 2.056 590 L HA -0.070 4.263 4.340 -0.012 0.000 0.207 590 L C 2.179 179.035 176.870 -0.023 0.000 1.078 590 L CA 1.888 56.720 54.840 -0.014 0.000 0.749 590 L CB -0.599 41.457 42.059 -0.005 0.000 0.901 590 L HN 0.023 nan 8.230 nan 0.000 0.433 591 A N -0.543 122.265 122.820 -0.020 0.000 1.933 591 A HA -0.100 4.213 4.320 -0.012 0.000 0.218 591 A C 2.443 179.951 177.584 -0.128 0.000 1.175 591 A CA 1.709 53.720 52.037 -0.043 0.000 0.628 591 A CB -1.095 17.905 19.000 0.000 0.000 0.814 591 A HN 0.563 nan 8.150 nan 0.000 0.444 592 A N -0.292 122.472 122.820 -0.092 0.000 1.902 592 A HA -0.155 4.158 4.320 -0.012 0.000 0.217 592 A C 1.980 179.509 177.584 -0.093 0.000 1.181 592 A CA 2.148 54.123 52.037 -0.104 0.000 0.623 592 A CB -0.459 18.508 19.000 -0.055 0.000 0.818 592 A HN 0.520 nan 8.150 nan 0.000 0.443 593 E N -0.152 120.010 120.200 -0.062 0.000 2.051 593 E HA -0.159 4.184 4.350 -0.012 0.000 0.192 593 E C 1.899 178.469 176.600 -0.050 0.000 0.991 593 E CA 1.651 58.023 56.400 -0.047 0.000 0.799 593 E CB -0.839 28.842 29.700 -0.032 0.000 0.748 593 E HN 0.565 nan 8.360 nan 0.000 0.449 594 C N -0.242 119.023 119.300 -0.058 0.000 2.403 594 C HA -0.194 4.259 4.460 -0.012 0.000 0.277 594 C C 2.879 177.824 174.990 -0.073 0.000 1.248 594 C CA 0.943 59.937 59.018 -0.040 0.000 1.762 594 C CB -1.199 26.536 27.740 -0.009 0.000 2.014 594 C HN 0.588 nan 8.230 nan 0.000 0.486 595 C N 0.079 119.259 119.300 -0.200 0.000 2.450 595 C HA -0.052 4.401 4.460 -0.012 0.000 0.279 595 C C 2.820 177.781 174.990 -0.048 0.000 1.335 595 C CA 0.623 59.499 59.018 -0.237 0.000 1.749 595 C CB -1.279 26.209 27.740 -0.419 0.000 1.963 595 C HN 0.593 nan 8.230 nan 0.000 0.501 596 R N 0.954 121.433 120.500 -0.036 0.000 2.075 596 R HA -0.114 4.219 4.340 -0.012 0.000 0.232 596 R C 2.063 178.401 176.300 0.064 0.000 1.126 596 R CA 1.326 57.434 56.100 0.014 0.000 0.963 596 R CB -0.327 29.968 30.300 -0.010 0.000 0.858 596 R HN 0.647 nan 8.270 nan 0.000 0.435 597 E N 0.730 120.960 120.200 0.049 0.000 2.077 597 E HA -0.174 4.169 4.350 -0.012 0.000 0.193 597 E C 2.038 178.742 176.600 0.174 0.000 0.989 597 E CA 1.121 57.580 56.400 0.100 0.000 0.800 597 E CB -0.144 29.592 29.700 0.059 0.000 0.746 597 E HN 0.300 nan 8.360 nan 0.000 0.452 598 I N 1.154 121.805 120.570 0.135 0.000 2.118 598 I HA -0.310 3.853 4.170 -0.012 0.000 0.241 598 I C 2.556 178.794 176.117 0.202 0.000 1.070 598 I CA 1.072 62.476 61.300 0.173 0.000 1.327 598 I CB -0.267 37.862 38.000 0.214 0.000 1.034 598 I HN 0.195 nan 8.210 nan 0.000 0.405 599 L N 0.109 121.436 121.223 0.173 0.000 2.017 599 L HA -0.302 4.031 4.340 -0.012 0.000 0.208 599 L C 2.744 179.701 176.870 0.145 0.000 1.073 599 L CA 1.929 56.859 54.840 0.151 0.000 0.745 599 L CB -0.591 41.539 42.059 0.120 0.000 0.894 599 L HN 0.365 nan 8.230 nan 0.000 0.432 600 H N -1.143 117.969 119.070 0.071 0.000 2.319 600 H HA -0.316 4.233 4.556 -0.012 0.000 0.297 600 H C 2.268 177.641 175.328 0.075 0.000 1.097 600 H CA 2.497 58.580 56.048 0.058 0.000 1.285 600 H CB -0.191 29.601 29.762 0.050 0.000 1.368 600 H HN 0.540 nan 8.280 nan 0.000 0.495 601 H N -0.861 118.224 119.070 0.025 0.000 2.389 601 H HA -0.060 4.490 4.556 -0.010 0.000 0.299 601 H C 2.163 177.454 175.328 -0.062 0.000 1.081 601 H CA 1.759 57.786 56.048 -0.034 0.000 1.345 601 H CB -0.194 29.594 29.762 0.043 0.000 1.393 601 H HN 0.227 nan 8.280 nan 0.000 0.520 602 V N 1.282 121.271 119.914 0.125 0.000 2.261 602 V HA -0.295 3.818 4.120 -0.012 0.000 0.246 602 V C 2.080 178.134 176.094 -0.067 0.000 1.047 602 V CA 1.975 64.301 62.300 0.044 0.000 1.015 602 V CB -0.554 31.329 31.823 0.100 0.000 0.642 602 V HN 0.590 nan 8.190 nan 0.000 0.446 603 N N 0.025 118.685 118.700 -0.066 0.000 2.192 603 N HA -0.241 4.492 4.740 -0.012 0.000 0.188 603 N C 1.893 177.304 175.510 -0.165 0.000 1.013 603 N CA 1.704 54.695 53.050 -0.099 0.000 0.863 603 N CB -0.307 38.132 38.487 -0.080 0.000 0.990 603 N HN 0.536 nan 8.380 nan 0.000 0.430 604 Q N 0.638 120.280 119.800 -0.263 0.000 2.096 604 Q HA 0.184 4.517 4.340 -0.012 0.000 0.197 604 Q C 1.845 177.700 176.000 -0.242 0.000 0.964 604 Q CA 1.411 57.048 55.803 -0.276 0.000 0.838 604 Q CB -0.441 28.086 28.738 -0.351 0.000 0.906 604 Q HN 0.309 nan 8.270 nan 0.000 0.444 605 A N -0.509 122.131 122.820 -0.300 0.000 1.972 605 A HA -0.100 4.213 4.320 -0.012 0.000 0.219 605 A C 2.207 179.702 177.584 -0.148 0.000 1.169 605 A CA 1.509 53.402 52.037 -0.239 0.000 0.635 605 A CB -0.674 18.168 19.000 -0.263 0.000 0.810 605 A HN 0.263 nan 8.150 nan 0.000 0.446 606 V N -0.073 119.767 119.914 -0.123 0.000 2.307 606 V HA -0.224 3.889 4.120 -0.012 0.000 0.245 606 V C 2.663 178.704 176.094 -0.088 0.000 1.045 606 V CA 2.327 64.573 62.300 -0.091 0.000 1.024 606 V CB -0.730 31.053 31.823 -0.067 0.000 0.651 606 V HN 0.665 nan 8.190 nan 0.000 0.449 607 R N 0.843 121.288 120.500 -0.093 0.000 2.081 607 R HA -0.164 4.169 4.340 -0.012 0.000 0.235 607 R C 1.826 178.077 176.300 -0.082 0.000 1.131 607 R CA 2.013 58.065 56.100 -0.080 0.000 0.960 607 R CB -0.836 29.416 30.300 -0.080 0.000 0.856 607 R HN 0.500 nan 8.270 nan 0.000 0.436 608 D N -0.324 120.017 120.400 -0.099 0.000 2.117 608 D HA -0.172 4.461 4.640 -0.012 0.000 0.197 608 D C 1.700 177.945 176.300 -0.091 0.000 0.987 608 D CA 1.646 55.591 54.000 -0.091 0.000 0.829 608 D CB -0.213 40.523 40.800 -0.107 0.000 0.961 608 D HN 0.249 nan 8.370 nan 0.000 0.460 609 M N 0.721 120.260 119.600 -0.102 0.000 2.156 609 M HA -0.070 4.403 4.480 -0.012 0.000 0.264 609 M C 1.682 177.922 176.300 -0.100 0.000 1.067 609 M CA 1.509 56.742 55.300 -0.112 0.000 1.131 609 M CB -0.088 32.435 32.600 -0.128 0.000 1.368 609 M HN -0.104 nan 8.290 nan 0.000 0.416 610 E N 0.099 120.251 120.200 -0.081 0.000 2.038 610 E HA -0.235 4.108 4.350 -0.012 0.000 0.195 610 E C 1.679 178.236 176.600 -0.073 0.000 1.000 610 E CA 1.660 58.021 56.400 -0.066 0.000 0.803 610 E CB -0.294 29.375 29.700 -0.052 0.000 0.750 610 E HN 0.550 nan 8.360 nan 0.000 0.448 611 D N 0.390 120.749 120.400 -0.067 0.000 2.117 611 D HA -0.139 4.494 4.640 -0.012 0.000 0.197 611 D C 1.894 178.150 176.300 -0.074 0.000 0.987 611 D CA 0.536 54.499 54.000 -0.061 0.000 0.829 611 D CB -0.217 40.559 40.800 -0.041 0.000 0.961 611 D HN 0.041 nan 8.370 nan 0.000 0.460 612 L N 0.353 121.530 121.223 -0.078 0.000 2.017 612 L HA -0.079 4.254 4.340 -0.012 0.000 0.208 612 L C 2.033 178.844 176.870 -0.098 0.000 1.073 612 L CA 1.420 56.213 54.840 -0.078 0.000 0.745 612 L CB -0.449 41.561 42.059 -0.082 0.000 0.894 612 L HN 0.018 nan 8.230 nan 0.000 0.432 613 L N -0.757 120.397 121.223 -0.114 0.000 2.141 613 L HA -0.162 4.171 4.340 -0.012 0.000 0.209 613 L C 2.751 179.532 176.870 -0.148 0.000 1.094 613 L CA 1.502 56.270 54.840 -0.119 0.000 0.763 613 L CB -0.524 41.472 42.059 -0.104 0.000 0.908 613 L HN 0.327 nan 8.230 nan 0.000 0.437 614 R N 0.709 121.095 120.500 -0.191 0.000 2.073 614 R HA -0.091 4.242 4.340 -0.012 0.000 0.229 614 R C 2.231 178.228 176.300 -0.506 0.000 1.120 614 R CA 1.150 57.031 56.100 -0.366 0.000 0.967 614 R CB -0.187 29.929 30.300 -0.307 0.000 0.862 614 R HN 0.247 nan 8.270 nan 0.000 0.436 615 L N 0.712 121.792 121.223 -0.238 0.000 2.217 615 L HA -0.040 4.293 4.340 -0.012 0.000 0.211 615 L C 2.638 179.491 176.870 -0.028 0.000 1.107 615 L CA 1.140 55.932 54.840 -0.080 0.000 0.783 615 L CB -0.299 41.767 42.059 0.012 0.000 0.919 615 L HN 0.231 nan 8.230 nan 0.000 0.442 616 K N 0.231 120.592 120.400 -0.065 0.000 2.103 616 K HA -0.218 4.095 4.320 -0.012 0.000 0.204 616 K C 1.705 178.299 176.600 -0.011 0.000 1.052 616 K CA 1.672 57.942 56.287 -0.028 0.000 0.945 616 K CB 0.059 32.532 32.500 -0.045 0.000 0.722 616 K HN 0.183 nan 8.250 nan 0.000 0.443 617 D N -0.353 120.011 120.400 -0.060 0.000 2.117 617 D HA -0.176 4.457 4.640 -0.012 0.000 0.198 617 D C 1.578 177.952 176.300 0.124 0.000 0.982 617 D CA 1.358 55.349 54.000 -0.015 0.000 0.828 617 D CB -0.082 40.668 40.800 -0.083 0.000 0.967 617 D HN 0.348 nan 8.370 nan 0.000 0.464 618 Y N -0.358 119.951 120.300 0.016 0.000 2.224 618 Y HA -0.191 4.352 4.550 -0.011 0.000 0.289 618 Y C 2.586 178.501 175.900 0.024 0.000 1.146 618 Y CA 0.328 58.440 58.100 0.021 0.000 1.182 618 Y CB -0.021 38.459 38.460 0.035 0.000 0.983 618 Y HN 0.056 nan 8.280 nan 0.000 0.524 619 Q N 0.689 120.594 119.800 0.175 0.000 2.061 619 Q HA -0.197 4.136 4.340 -0.012 0.000 0.204 619 Q C 2.190 178.240 176.000 0.084 0.000 0.984 619 Q CA 1.361 57.227 55.803 0.106 0.000 0.846 619 Q CB -0.415 28.365 28.738 0.070 0.000 0.902 619 Q HN 0.461 nan 8.270 nan 0.000 0.421 620 R N -0.063 120.483 120.500 0.077 0.000 2.096 620 R HA -0.108 4.225 4.340 -0.012 0.000 0.240 620 R C 2.243 178.581 176.300 0.063 0.000 1.139 620 R CA 1.577 57.712 56.100 0.059 0.000 0.952 620 R CB -0.033 30.298 30.300 0.051 0.000 0.854 620 R HN 0.202 nan 8.270 nan 0.000 0.436 621 R N 0.039 120.590 120.500 0.085 0.000 2.193 621 R HA -0.008 4.325 4.340 -0.012 0.000 0.213 621 R C 0.433 176.764 176.300 0.053 0.000 1.055 621 R CA 0.057 56.199 56.100 0.069 0.000 0.995 621 R CB -0.314 30.037 30.300 0.085 0.000 0.893 621 R HN 0.062 nan 8.270 nan 0.000 0.459 622 L N 2.912 124.172 121.223 0.062 0.000 2.584 622 L HA -0.040 4.293 4.340 -0.012 0.000 0.272 622 L C -0.222 176.677 176.870 0.048 0.000 1.195 622 L CA 0.598 55.469 54.840 0.052 0.000 0.920 622 L CB 0.286 42.383 42.059 0.063 0.000 1.173 622 L HN -0.094 nan 8.230 nan 0.000 0.489 623 D N 4.372 124.802 120.400 0.050 0.000 2.359 623 D HA 0.229 4.862 4.640 -0.012 0.000 0.230 623 D C 0.190 176.531 176.300 0.068 0.000 1.118 623 D CA -0.198 53.833 54.000 0.052 0.000 0.844 623 D CB 0.981 41.816 40.800 0.058 0.000 1.059 623 D HN 0.425 nan 8.370 nan 0.000 0.493 624 L N 2.789 124.041 121.223 0.048 0.000 2.728 624 L HA 0.084 4.417 4.340 -0.012 0.000 0.238 624 L C 2.232 179.120 176.870 0.030 0.000 1.143 624 L CA -0.003 54.873 54.840 0.060 0.000 0.937 624 L CB -0.053 42.043 42.059 0.061 0.000 1.225 624 L HN 0.358 nan 8.230 nan 0.000 0.507 625 S N -1.391 114.286 115.700 -0.038 0.000 2.400 625 S HA -0.215 4.248 4.470 -0.012 0.000 0.232 625 S C 1.869 176.360 174.600 -0.181 0.000 1.025 625 S CA 1.147 59.265 58.200 -0.136 0.000 0.993 625 S CB -0.544 62.527 63.200 -0.216 0.000 0.808 625 S HN 0.496 nan 8.310 nan 0.000 0.478 626 H N 1.571 120.664 119.070 0.038 0.000 2.395 626 H HA 0.193 4.742 4.556 -0.012 0.000 0.299 626 H C 2.146 177.508 175.328 0.056 0.000 1.070 626 H CA 1.354 57.430 56.048 0.046 0.000 1.356 626 H CB -0.292 29.501 29.762 0.052 0.000 1.401 626 H HN 0.402 nan 8.280 nan 0.000 0.524 627 L N 0.407 121.729 121.223 0.166 0.000 2.201 627 L HA -0.107 4.226 4.340 -0.012 0.000 0.212 627 L C 2.587 179.512 176.870 0.092 0.000 1.105 627 L CA 0.835 55.756 54.840 0.136 0.000 0.775 627 L CB -0.224 41.924 42.059 0.148 0.000 0.913 627 L HN 0.136 nan 8.230 nan 0.000 0.440 628 R N -0.408 120.129 120.500 0.061 0.000 2.115 628 R HA -0.132 4.201 4.340 -0.012 0.000 0.226 628 R C 2.212 178.528 176.300 0.028 0.000 1.100 628 R CA 0.835 56.955 56.100 0.034 0.000 0.980 628 R CB -0.173 30.135 30.300 0.013 0.000 0.875 628 R HN 0.232 nan 8.270 nan 0.000 0.445 629 Q N 0.651 120.470 119.800 0.031 0.000 2.245 629 Q HA 0.048 4.381 4.340 -0.012 0.000 0.201 629 Q C 0.546 176.579 176.000 0.055 0.000 0.955 629 Q CA 0.593 56.416 55.803 0.034 0.000 0.870 629 Q CB 0.318 29.077 28.738 0.035 0.000 0.945 629 Q HN 0.060 nan 8.270 nan 0.000 0.461 630 S N -0.441 115.303 115.700 0.075 0.000 2.549 630 S HA 0.147 4.610 4.470 -0.012 0.000 0.279 630 S C 0.515 175.146 174.600 0.053 0.000 1.321 630 S CA 0.079 58.323 58.200 0.073 0.000 1.054 630 S CB 0.564 63.820 63.200 0.094 0.000 0.899 630 S HN 0.317 nan 8.310 nan 0.000 0.497 631 S N 2.423 118.148 115.700 0.042 0.000 2.601 631 S HA 0.168 4.631 4.470 -0.012 0.000 0.244 631 S C -0.257 174.361 174.600 0.030 0.000 1.001 631 S CA -0.600 57.618 58.200 0.030 0.000 0.984 631 S CB -0.255 62.958 63.200 0.021 0.000 0.842 631 S HN 0.806 nan 8.310 nan 0.000 0.474 632 D N 2.701 123.126 120.400 0.042 0.000 2.382 632 D HA 0.247 4.880 4.640 -0.012 0.000 0.259 632 D C -1.401 174.923 176.300 0.040 0.000 1.224 632 D CA -1.672 52.353 54.000 0.043 0.000 0.894 632 D CB 1.054 41.889 40.800 0.057 0.000 1.127 632 D HN 0.018 nan 8.370 nan 0.000 0.487 633 P HA -0.210 nan 4.420 nan 0.000 0.217 633 P C 1.447 178.753 177.300 0.010 0.000 1.151 633 P CA 1.284 64.389 63.100 0.009 0.000 0.849 633 P CB 0.026 31.728 31.700 0.003 0.000 0.787 634 M N -1.991 117.632 119.600 0.037 0.000 2.460 634 M HA -0.043 4.430 4.480 -0.012 0.000 0.263 634 M C 1.391 177.766 176.300 0.126 0.000 1.071 634 M CA 1.319 56.659 55.300 0.066 0.000 1.096 634 M CB -0.914 31.736 32.600 0.083 0.000 1.408 634 M HN 0.066 nan 8.290 nan 0.000 0.463 635 L N -0.303 120.992 121.223 0.121 0.000 2.910 635 L HA 0.099 4.432 4.340 -0.012 0.000 0.252 635 L C 1.939 178.861 176.870 0.087 0.000 1.195 635 L CA -0.174 54.795 54.840 0.214 0.000 1.003 635 L CB -0.149 42.032 42.059 0.204 0.000 1.328 635 L HN 0.231 nan 8.230 nan 0.000 0.540 636 S N -1.379 114.305 115.700 -0.028 0.000 2.461 636 S HA -0.082 4.381 4.470 -0.012 0.000 0.228 636 S C 1.510 176.021 174.600 -0.148 0.000 1.005 636 S CA 0.448 58.613 58.200 -0.058 0.000 0.942 636 S CB 0.002 63.174 63.200 -0.047 0.000 0.776 636 S HN 0.450 nan 8.310 nan 0.000 0.514 637 E N 0.650 120.636 120.200 -0.357 0.000 2.152 637 E HA 0.043 4.386 4.350 -0.012 0.000 0.192 637 E C -0.157 176.169 176.600 -0.456 0.000 0.983 637 E CA 0.729 56.821 56.400 -0.514 0.000 0.818 637 E CB -0.199 28.998 29.700 -0.838 0.000 0.758 637 E HN 0.666 nan 8.360 nan 0.000 0.467 638 F N 1.687 121.644 119.950 0.011 0.000 2.871 638 F HA 0.192 4.712 4.527 -0.012 0.000 0.317 638 F C 1.140 176.952 175.800 0.020 0.000 1.193 638 F CA -0.334 57.675 58.000 0.015 0.000 1.311 638 F CB -0.283 38.724 39.000 0.012 0.000 1.380 638 F HN -0.080 nan 8.300 nan 0.000 0.557 639 K N -0.147 120.307 120.400 0.090 0.000 1.980 639 K HA -0.077 4.236 4.320 -0.012 0.000 0.208 639 K C 0.585 177.225 176.600 0.066 0.000 1.043 639 K CA 1.304 57.627 56.287 0.061 0.000 0.938 639 K CB -0.191 32.316 32.500 0.012 0.000 0.724 639 K HN 0.143 nan 8.250 nan 0.000 0.438 640 N N -0.476 118.258 118.700 0.057 0.000 2.962 640 N HA -0.144 4.589 4.740 -0.012 0.000 0.206 640 N C -0.420 175.134 175.510 0.073 0.000 0.907 640 N CA 0.955 54.035 53.050 0.050 0.000 1.029 640 N CB -1.383 37.118 38.487 0.024 0.000 1.009 640 N HN 0.235 nan 8.380 nan 0.000 0.587 641 L N 2.426 123.719 121.223 0.116 0.000 2.525 641 L HA 0.299 4.632 4.340 -0.012 0.000 0.278 641 L C 0.089 177.019 176.870 0.099 0.000 1.218 641 L CA 0.875 55.803 54.840 0.146 0.000 0.878 641 L CB 0.365 42.536 42.059 0.186 0.000 1.127 641 L HN 0.149 nan 8.230 nan 0.000 0.492 642 D N 4.753 125.210 120.400 0.095 0.000 2.386 642 D HA 0.168 4.801 4.640 -0.012 0.000 0.247 642 D C 0.677 177.020 176.300 0.072 0.000 1.336 642 D CA -0.246 53.797 54.000 0.072 0.000 0.976 642 D CB 0.766 41.598 40.800 0.054 0.000 1.257 642 D HN 0.631 nan 8.370 nan 0.000 0.570 643 I N 0.009 120.623 120.570 0.074 0.000 3.578 643 I HA 0.031 4.194 4.170 -0.012 0.000 0.295 643 I C 1.616 177.769 176.117 0.060 0.000 1.280 643 I CA -0.059 61.285 61.300 0.073 0.000 1.347 643 I CB -0.045 38.007 38.000 0.088 0.000 1.051 643 I HN 0.040 nan 8.210 nan 0.000 0.460 644 T N 1.926 116.510 114.554 0.049 0.000 2.653 644 T HA -0.257 4.086 4.350 -0.012 0.000 0.267 644 T C 1.529 176.238 174.700 0.014 0.000 1.037 644 T CA 2.213 64.329 62.100 0.027 0.000 1.159 644 T CB -0.235 68.645 68.868 0.019 0.000 0.859 644 T HN 0.466 nan 8.240 nan 0.000 0.449 645 K N 0.382 120.793 120.400 0.019 0.000 2.437 645 K HA 0.197 4.510 4.320 -0.012 0.000 0.205 645 K C 0.399 177.008 176.600 0.015 0.000 1.026 645 K CA -0.025 56.268 56.287 0.010 0.000 1.153 645 K CB 0.520 33.025 32.500 0.009 0.000 0.863 645 K HN 0.258 nan 8.250 nan 0.000 0.502 646 K N 0.877 121.292 120.400 0.026 0.000 2.148 646 K HA 0.259 4.572 4.320 -0.012 0.000 0.239 646 K C -0.202 176.411 176.600 0.022 0.000 1.018 646 K CA -0.724 55.582 56.287 0.031 0.000 0.923 646 K CB 0.707 33.235 32.500 0.047 0.000 1.117 646 K HN -0.251 nan 8.250 nan 0.000 0.477 647 K N 2.033 122.446 120.400 0.023 0.000 2.234 647 K HA 0.213 4.526 4.320 -0.012 0.000 0.277 647 K C -0.516 176.100 176.600 0.027 0.000 1.038 647 K CA -0.757 55.539 56.287 0.014 0.000 0.888 647 K CB 0.739 33.243 32.500 0.007 0.000 1.091 647 K HN 0.315 nan 8.250 nan 0.000 0.467 648 L N 4.916 126.155 121.223 0.026 0.000 2.295 648 L HA 0.078 4.411 4.340 -0.012 0.000 0.288 648 L C 0.704 177.593 176.870 0.033 0.000 1.079 648 L CA 0.234 55.100 54.840 0.044 0.000 0.830 648 L CB 0.730 42.819 42.059 0.051 0.000 1.200 648 L HN 0.451 nan 8.230 nan 0.000 0.438 649 V N 4.101 124.040 119.914 0.042 0.000 2.446 649 V HA 0.058 4.171 4.120 -0.012 0.000 0.244 649 V C 0.405 176.533 176.094 0.058 0.000 1.039 649 V CA 1.146 63.464 62.300 0.030 0.000 1.045 649 V CB -0.753 31.086 31.823 0.025 0.000 0.681 649 V HN 0.961 nan 8.190 nan 0.000 0.459 650 H N -0.655 118.362 119.070 -0.088 0.000 3.024 650 H HA 0.552 5.101 4.556 -0.012 0.000 0.324 650 H C -1.226 174.041 175.328 -0.102 0.000 1.347 650 H CA -0.686 55.246 56.048 -0.194 0.000 1.182 650 H CB 1.430 30.934 29.762 -0.431 0.000 1.889 650 H HN 0.380 nan 8.280 nan 0.000 0.528 651 E N 2.103 121.819 120.200 -0.807 0.000 2.423 651 E HA 0.671 5.015 4.350 -0.012 0.000 0.280 651 E C -1.103 175.279 176.600 -0.364 0.000 1.030 651 E CA -0.885 55.318 56.400 -0.328 0.000 0.812 651 E CB 2.629 32.312 29.700 -0.028 0.000 1.313 651 E HN 0.985 nan 8.360 nan 0.000 0.456 652 G N 0.699 109.365 108.800 -0.224 0.000 2.340 652 G HA2 0.324 4.277 3.960 -0.012 0.000 0.300 652 G HA3 0.324 4.277 3.960 -0.012 0.000 0.300 652 G C -3.254 171.614 174.900 -0.054 0.000 1.488 652 G CA -0.787 44.301 45.100 -0.019 0.000 0.878 652 G HN 0.430 nan 8.290 nan 0.000 0.618 653 P HA 0.640 nan 4.420 nan 0.000 0.279 653 P C -0.624 176.725 177.300 0.081 0.000 1.239 653 P CA -0.266 62.912 63.100 0.130 0.000 0.789 653 P CB 1.554 33.365 31.700 0.185 0.000 0.933 654 L N 0.772 121.996 121.223 0.001 0.000 2.424 654 L HA 0.494 4.827 4.340 -0.012 0.000 0.258 654 L C 0.407 177.285 176.870 0.013 0.000 0.995 654 L CA -0.797 54.022 54.840 -0.036 0.000 0.821 654 L CB 2.551 44.474 42.059 -0.226 0.000 1.383 654 L HN 0.279 nan 8.230 nan 0.000 0.410 655 T N -0.402 114.168 114.554 0.026 0.000 2.799 655 T HA 0.329 4.672 4.350 -0.012 0.000 0.286 655 T C -1.297 173.468 174.700 0.109 0.000 0.973 655 T CA -0.193 61.947 62.100 0.067 0.000 1.035 655 T CB 0.608 69.508 68.868 0.053 0.000 0.932 655 T HN 0.444 nan 8.240 nan 0.000 0.469 656 W N 6.773 128.032 121.300 -0.068 0.000 2.294 656 W HA 0.490 5.143 4.660 -0.011 0.000 0.314 656 W C -0.518 175.966 176.519 -0.058 0.000 1.044 656 W CA -1.905 55.394 57.345 -0.077 0.000 1.284 656 W CB 0.440 29.873 29.460 -0.045 0.000 1.231 656 W HN 0.687 nan 8.180 nan 0.000 0.419 657 R N 5.741 126.345 120.500 0.173 0.000 2.408 657 R HA 0.098 4.431 4.340 -0.012 0.000 0.308 657 R C 1.390 177.587 176.300 -0.171 0.000 1.210 657 R CA -0.020 56.060 56.100 -0.033 0.000 1.115 657 R CB 0.723 31.040 30.300 0.028 0.000 1.127 657 R HN 0.574 nan 8.270 nan 0.000 0.523 658 V N 0.428 120.045 119.914 -0.496 0.000 2.343 658 V HA -0.145 3.968 4.120 -0.012 0.000 0.247 658 V C 1.028 176.965 176.094 -0.263 0.000 1.051 658 V CA 1.926 63.906 62.300 -0.534 0.000 1.036 658 V CB -0.349 31.027 31.823 -0.745 0.000 0.654 658 V HN 0.703 nan 8.190 nan 0.000 0.451 659 T N -3.834 110.602 114.554 -0.198 0.000 2.742 659 T HA 0.336 4.679 4.350 -0.012 0.000 0.282 659 T C 0.752 175.406 174.700 -0.076 0.000 1.025 659 T CA -0.067 61.961 62.100 -0.119 0.000 1.020 659 T CB 1.725 70.527 68.868 -0.110 0.000 1.317 659 T HN 0.191 nan 8.240 nan 0.000 0.538 660 K N -0.205 120.166 120.400 -0.049 0.000 2.211 660 K HA -0.121 4.192 4.320 -0.012 0.000 0.204 660 K C 0.831 177.407 176.600 -0.039 0.000 1.047 660 K CA 1.654 57.923 56.287 -0.030 0.000 0.935 660 K CB -0.158 32.330 32.500 -0.020 0.000 0.728 660 K HN 0.546 nan 8.250 nan 0.000 0.452 661 D N -0.094 120.274 120.400 -0.054 0.000 2.379 661 D HA 0.005 4.638 4.640 -0.012 0.000 0.208 661 D C -0.195 176.067 176.300 -0.064 0.000 1.065 661 D CA 0.332 54.301 54.000 -0.052 0.000 0.848 661 D CB 0.642 41.413 40.800 -0.048 0.000 0.949 661 D HN 0.057 nan 8.370 nan 0.000 0.509 662 K N 1.139 121.486 120.400 -0.088 0.000 2.579 662 K HA 0.534 4.847 4.320 -0.012 0.000 0.250 662 K C -1.488 175.033 176.600 -0.132 0.000 0.952 662 K CA -0.456 55.766 56.287 -0.109 0.000 0.857 662 K CB 1.825 34.243 32.500 -0.138 0.000 1.123 662 K HN -0.176 nan 8.250 nan 0.000 0.433 663 A N 3.166 125.931 122.820 -0.092 0.000 2.324 663 A HA 0.658 4.971 4.320 -0.012 0.000 0.330 663 A C -1.004 176.540 177.584 -0.066 0.000 1.165 663 A CA -0.639 51.352 52.037 -0.077 0.000 0.813 663 A CB 1.404 20.386 19.000 -0.031 0.000 1.197 663 A HN 0.417 nan 8.150 nan 0.000 0.484 664 V N 2.999 122.883 119.914 -0.050 0.000 2.483 664 V HA 0.286 4.399 4.120 -0.012 0.000 0.297 664 V C -0.496 175.660 176.094 0.104 0.000 1.027 664 V CA -0.769 61.540 62.300 0.016 0.000 0.855 664 V CB 1.597 33.428 31.823 0.014 0.000 0.995 664 V HN 0.926 nan 8.190 nan 0.000 0.424 665 E N 2.784 123.029 120.200 0.075 0.000 2.344 665 E HA 0.450 4.793 4.350 -0.012 0.000 0.270 665 E C -0.627 176.047 176.600 0.124 0.000 1.021 665 E CA 0.185 56.639 56.400 0.090 0.000 0.887 665 E CB 1.939 31.675 29.700 0.059 0.000 0.997 665 E HN 0.401 nan 8.360 nan 0.000 0.429 666 V N 3.578 123.574 119.914 0.137 0.000 2.971 666 V HA 0.199 4.312 4.120 -0.012 0.000 0.309 666 V C -1.078 175.080 176.094 0.107 0.000 1.130 666 V CA -0.727 61.660 62.300 0.145 0.000 0.964 666 V CB 2.340 34.302 31.823 0.232 0.000 1.029 666 V HN 0.699 nan 8.190 nan 0.000 0.427 667 H N 4.152 123.217 119.070 -0.009 0.000 2.551 667 H HA 0.624 5.173 4.556 -0.012 0.000 0.321 667 H C -1.321 173.970 175.328 -0.060 0.000 1.028 667 H CA -0.195 55.833 56.048 -0.033 0.000 1.215 667 H CB 1.794 31.517 29.762 -0.065 0.000 1.414 667 H HN 0.519 nan 8.280 nan 0.000 0.480 668 V N 7.229 126.921 119.914 -0.370 0.000 2.513 668 V HA 0.411 4.524 4.120 -0.012 0.000 0.299 668 V C -1.030 175.001 176.094 -0.105 0.000 1.035 668 V CA -0.647 61.513 62.300 -0.233 0.000 0.889 668 V CB 1.457 33.061 31.823 -0.364 0.000 0.988 668 V HN 0.673 nan 8.190 nan 0.000 0.440 669 L N 6.885 128.100 121.223 -0.013 0.000 2.305 669 L HA 0.509 4.842 4.340 -0.012 0.000 0.284 669 L C -0.716 176.234 176.870 0.134 0.000 1.013 669 L CA -0.705 54.182 54.840 0.079 0.000 0.819 669 L CB 1.642 43.741 42.059 0.067 0.000 1.227 669 L HN 0.605 nan 8.230 nan 0.000 0.417 670 L N 5.491 126.842 121.223 0.214 0.000 2.272 670 L HA 0.454 4.787 4.340 -0.012 0.000 0.284 670 L C -0.359 176.579 176.870 0.114 0.000 1.045 670 L CA 0.142 55.102 54.840 0.200 0.000 0.842 670 L CB 0.424 42.662 42.059 0.299 0.000 1.224 670 L HN 0.450 nan 8.230 nan 0.000 0.430 671 L N 2.529 123.801 121.223 0.082 0.000 2.657 671 L HA 0.394 4.727 4.340 -0.012 0.000 0.240 671 L C 1.102 178.005 176.870 0.055 0.000 1.151 671 L CA -0.689 54.189 54.840 0.063 0.000 0.831 671 L CB 0.358 42.450 42.059 0.054 0.000 1.539 671 L HN 0.573 nan 8.230 nan 0.000 0.511 672 D N -1.056 119.371 120.400 0.045 0.000 2.269 672 D HA -0.159 4.474 4.640 -0.012 0.000 0.208 672 D C 0.570 176.897 176.300 0.045 0.000 0.963 672 D CA 0.936 54.959 54.000 0.038 0.000 0.864 672 D CB -0.274 40.545 40.800 0.031 0.000 0.936 672 D HN 0.673 nan 8.370 nan 0.000 0.505 673 D N -0.913 119.520 120.400 0.054 0.000 2.563 673 D HA 0.143 4.776 4.640 -0.012 0.000 0.256 673 D C -0.010 176.329 176.300 0.064 0.000 1.400 673 D CA -0.353 53.686 54.000 0.065 0.000 0.800 673 D CB -0.384 40.462 40.800 0.076 0.000 1.145 673 D HN 0.204 nan 8.370 nan 0.000 0.501 674 L N 0.087 121.334 121.223 0.039 0.000 2.393 674 L HA 0.574 4.907 4.340 -0.012 0.000 0.260 674 L C -1.489 175.370 176.870 -0.018 0.000 1.002 674 L CA -1.336 53.494 54.840 -0.017 0.000 0.818 674 L CB 2.724 44.742 42.059 -0.067 0.000 1.369 674 L HN -0.092 nan 8.230 nan 0.000 0.412 675 L N 2.327 123.505 121.223 -0.075 0.000 2.333 675 L HA 0.620 4.953 4.340 -0.012 0.000 0.280 675 L C -1.401 175.361 176.870 -0.179 0.000 1.004 675 L CA -0.276 54.521 54.840 -0.073 0.000 0.820 675 L CB 1.561 43.596 42.059 -0.041 0.000 1.247 675 L HN 0.337 nan 8.230 nan 0.000 0.416 676 L N 5.939 127.077 121.223 -0.141 0.000 2.325 676 L HA 0.502 4.835 4.340 -0.012 0.000 0.281 676 L C -0.837 175.933 176.870 -0.167 0.000 1.004 676 L CA -0.096 54.649 54.840 -0.160 0.000 0.823 676 L CB 1.643 43.645 42.059 -0.096 0.000 1.236 676 L HN 0.481 nan 8.230 nan 0.000 0.415 677 L N 5.642 126.747 121.223 -0.197 0.000 2.287 677 L HA 0.464 4.797 4.340 -0.012 0.000 0.280 677 L C -0.571 176.290 176.870 -0.015 0.000 1.055 677 L CA -0.242 54.490 54.840 -0.180 0.000 0.863 677 L CB 0.369 42.186 42.059 -0.403 0.000 1.245 677 L HN 0.391 nan 8.230 nan 0.000 0.432 678 L N 3.185 124.410 121.223 0.004 0.000 2.307 678 L HA 0.393 4.726 4.340 -0.012 0.000 0.282 678 L C 0.226 177.142 176.870 0.077 0.000 1.051 678 L CA -0.455 54.407 54.840 0.037 0.000 0.804 678 L CB 1.225 43.282 42.059 -0.003 0.000 1.197 678 L HN 0.525 nan 8.230 nan 0.000 0.431 679 Q N 2.633 122.474 119.800 0.068 0.000 2.274 679 Q HA 0.299 4.632 4.340 -0.012 0.000 0.256 679 Q C -0.593 175.416 176.000 0.015 0.000 0.927 679 Q CA -0.687 55.142 55.803 0.044 0.000 0.939 679 Q CB 2.055 30.789 28.738 -0.006 0.000 1.201 679 Q HN 0.363 nan 8.270 nan 0.000 0.426 680 R N 2.215 122.722 120.500 0.012 0.000 2.216 680 R HA 0.090 4.423 4.340 -0.012 0.000 0.332 680 R C -0.763 175.532 176.300 -0.008 0.000 1.056 680 R CA 0.009 56.104 56.100 -0.009 0.000 0.901 680 R CB 0.410 30.704 30.300 -0.009 0.000 1.039 680 R HN 0.282 nan 8.270 nan 0.000 0.456 681 Q N 3.709 123.505 119.800 -0.006 0.000 2.394 681 Q HA 0.200 4.533 4.340 -0.012 0.000 0.261 681 Q C -0.662 175.338 176.000 0.000 0.000 1.023 681 Q CA -0.150 55.651 55.803 -0.003 0.000 0.720 681 Q CB 0.570 29.309 28.738 0.001 0.000 1.241 681 Q HN 0.710 nan 8.270 nan 0.000 0.483 682 D N 1.849 122.248 120.400 -0.001 0.000 3.750 682 D HA -0.294 4.339 4.640 -0.012 0.000 0.149 682 D C 0.229 176.529 176.300 0.000 0.000 0.867 682 D CA 1.372 55.373 54.000 0.001 0.000 1.010 682 D CB -0.178 40.624 40.800 0.004 0.000 0.462 682 D HN 0.555 nan 8.370 nan 0.000 0.436 683 E N 1.555 121.758 120.200 0.006 0.000 2.427 683 E HA 0.106 4.449 4.350 -0.012 0.000 0.196 683 E C 0.706 177.313 176.600 0.011 0.000 1.028 683 E CA 0.568 56.974 56.400 0.010 0.000 0.864 683 E CB 0.080 29.791 29.700 0.017 0.000 0.813 683 E HN 0.197 nan 8.360 nan 0.000 0.514 684 R N -0.274 120.231 120.500 0.009 0.000 2.532 684 R HA 0.515 4.848 4.340 -0.012 0.000 0.272 684 R C -0.359 175.942 176.300 0.002 0.000 1.032 684 R CA -0.568 55.540 56.100 0.014 0.000 1.089 684 R CB 0.913 31.226 30.300 0.021 0.000 1.098 684 R HN -0.036 nan 8.270 nan 0.000 0.526 685 L N 3.061 124.287 121.223 0.004 0.000 2.343 685 L HA 0.399 4.732 4.340 -0.012 0.000 0.278 685 L C -1.084 175.799 176.870 0.021 0.000 0.996 685 L CA -0.670 54.164 54.840 -0.011 0.000 0.831 685 L CB 1.416 43.438 42.059 -0.060 0.000 1.232 685 L HN 0.278 nan 8.230 nan 0.000 0.413 686 L N 4.156 125.400 121.223 0.034 0.000 2.322 686 L HA 0.483 4.816 4.340 -0.012 0.000 0.279 686 L C -0.447 176.469 176.870 0.076 0.000 1.036 686 L CA -0.068 54.814 54.840 0.071 0.000 0.807 686 L CB 1.676 43.775 42.059 0.066 0.000 1.226 686 L HN 0.449 nan 8.230 nan 0.000 0.433 687 L N 4.745 126.031 121.223 0.105 0.000 2.297 687 L HA 0.396 4.729 4.340 -0.012 0.000 0.277 687 L C -0.099 176.847 176.870 0.127 0.000 1.040 687 L CA -0.236 54.665 54.840 0.102 0.000 0.867 687 L CB 0.233 42.335 42.059 0.072 0.000 1.244 687 L HN 0.435 nan 8.230 nan 0.000 0.433 688 K N 1.040 121.511 120.400 0.117 0.000 2.240 688 K HA 0.182 4.495 4.320 -0.012 0.000 0.271 688 K C 0.872 177.629 176.600 0.262 0.000 1.018 688 K CA -0.212 56.113 56.287 0.064 0.000 0.874 688 K CB 1.879 34.317 32.500 -0.103 0.000 1.098 688 K HN 0.365 nan 8.250 nan 0.000 0.458 689 S N 2.727 118.524 115.700 0.161 0.000 2.469 689 S HA -0.118 4.345 4.470 -0.012 0.000 0.238 689 S C 0.780 175.444 174.600 0.107 0.000 0.998 689 S CA 0.423 58.716 58.200 0.155 0.000 0.957 689 S CB -0.419 62.849 63.200 0.113 0.000 0.764 689 S HN 0.740 nan 8.310 nan 0.000 0.514 690 H N 1.976 121.018 119.070 -0.047 0.000 3.199 690 H HA 0.071 4.620 4.556 -0.012 0.000 0.267 690 H C -0.652 174.586 175.328 -0.150 0.000 0.848 690 H CA 1.167 57.150 56.048 -0.108 0.000 1.426 690 H CB -0.720 28.945 29.762 -0.161 0.000 1.350 690 H HN 0.230 nan 8.280 nan 0.000 0.527 691 S N 4.908 120.475 115.700 -0.222 0.000 2.382 691 S HA 0.418 4.881 4.470 -0.012 0.000 0.228 691 S C -0.406 174.092 174.600 -0.171 0.000 0.996 691 S CA -0.840 57.193 58.200 -0.278 0.000 1.094 691 S CB 1.728 64.814 63.200 -0.191 0.000 1.209 691 S HN 1.027 nan 8.310 nan 0.000 0.420 703 M N 0.688 120.287 119.600 -0.002 0.000 2.349 703 M HA 0.402 4.875 4.480 -0.012 0.000 0.266 703 M C 0.219 176.534 176.300 0.025 0.000 1.076 703 M CA 0.806 56.110 55.300 0.008 0.000 1.126 703 M CB -0.497 32.096 32.600 -0.011 0.000 1.392 703 M HN 0.258 nan 8.290 nan 0.000 0.440 704 L N 2.376 123.606 121.223 0.013 0.000 2.264 704 L HA 0.358 4.691 4.340 -0.012 0.000 0.289 704 L C 0.002 177.024 176.870 0.255 0.000 1.044 704 L CA -0.274 54.632 54.840 0.109 0.000 0.807 704 L CB 0.934 43.023 42.059 0.049 0.000 1.192 704 L HN 0.161 nan 8.230 nan 0.000 0.425 705 R N 4.372 125.059 120.500 0.312 0.000 2.536 705 R HA 0.336 4.669 4.340 -0.012 0.000 0.279 705 R C -1.631 174.782 176.300 0.187 0.000 1.001 705 R CA -1.478 54.742 56.100 0.200 0.000 1.027 705 R CB 1.044 31.398 30.300 0.090 0.000 1.096 705 R HN 0.345 nan 8.270 nan 0.000 0.502 706 P HA -0.013 nan 4.420 nan 0.000 0.239 706 P C -0.026 177.160 177.300 -0.190 0.000 1.188 706 P CA 0.533 63.632 63.100 -0.002 0.000 0.794 706 P CB 0.566 32.334 31.700 0.114 0.000 0.937 707 V N 1.463 121.222 119.914 -0.258 0.000 2.448 707 V HA 0.531 4.644 4.120 -0.012 0.000 0.295 707 V C -1.375 174.387 176.094 -0.553 0.000 1.025 707 V CA -1.033 60.987 62.300 -0.467 0.000 0.859 707 V CB 1.002 32.409 31.823 -0.693 0.000 0.988 707 V HN -0.198 nan 8.190 nan 0.000 0.431 708 L N 6.362 127.260 121.223 -0.541 0.000 2.436 708 L HA 0.643 4.976 4.340 -0.012 0.000 0.268 708 L C -0.019 176.617 176.870 -0.390 0.000 0.974 708 L CA -0.776 53.693 54.840 -0.619 0.000 0.826 708 L CB 2.146 43.587 42.059 -1.030 0.000 1.291 708 L HN 0.541 nan 8.230 nan 0.000 0.406 709 R N 1.654 122.013 120.500 -0.234 0.000 2.442 709 R HA 0.232 4.565 4.340 -0.012 0.000 0.291 709 R C 0.886 177.245 176.300 0.098 0.000 1.069 709 R CA -0.013 56.093 56.100 0.010 0.000 1.022 709 R CB 0.669 31.060 30.300 0.152 0.000 0.976 709 R HN 0.630 nan 8.270 nan 0.000 0.443 710 L N 2.174 123.477 121.223 0.134 0.000 2.492 710 L HA -0.068 4.265 4.340 -0.012 0.000 0.223 710 L C 1.833 178.768 176.870 0.109 0.000 1.132 710 L CA 0.714 55.662 54.840 0.180 0.000 0.850 710 L CB -0.173 41.951 42.059 0.107 0.000 0.966 710 L HN 0.883 nan 8.230 nan 0.000 0.454 711 T N -4.468 110.129 114.554 0.073 0.000 2.869 711 T HA -0.208 4.135 4.350 -0.012 0.000 0.270 711 T C 1.672 176.197 174.700 -0.291 0.000 1.082 711 T CA 1.531 63.584 62.100 -0.078 0.000 1.123 711 T CB -0.155 68.695 68.868 -0.029 0.000 0.856 711 T HN 0.223 nan 8.240 nan 0.000 0.499 712 S N -0.085 115.501 115.700 -0.191 0.000 2.701 712 S HA 0.655 5.118 4.470 -0.012 0.000 0.242 712 S C 0.715 175.205 174.600 -0.184 0.000 1.025 712 S CA -0.184 57.797 58.200 -0.366 0.000 1.016 712 S CB -0.312 62.711 63.200 -0.295 0.000 0.977 712 S HN 0.770 nan 8.310 nan 0.000 0.546 713 A N 1.807 124.545 122.820 -0.137 0.000 2.407 713 A HA 0.693 5.006 4.320 -0.012 0.000 0.248 713 A C -0.215 177.198 177.584 -0.285 0.000 1.082 713 A CA -0.004 51.811 52.037 -0.370 0.000 0.785 713 A CB 0.255 19.067 19.000 -0.312 0.000 1.020 713 A HN 0.626 nan 8.150 nan 0.000 0.489 714 M N 1.618 121.023 119.600 -0.325 0.000 2.371 714 M HA 0.364 4.837 4.480 -0.012 0.000 0.287 714 M C -0.308 175.916 176.300 -0.126 0.000 1.149 714 M CA -0.279 54.916 55.300 -0.174 0.000 0.929 714 M CB 2.408 34.929 32.600 -0.132 0.000 1.683 714 M HN 0.919 nan 8.290 nan 0.000 0.470 715 T N 1.114 115.638 114.554 -0.050 0.000 2.943 715 T HA 0.828 5.171 4.350 -0.012 0.000 0.284 715 T C -0.618 174.120 174.700 0.063 0.000 1.015 715 T CA -0.882 61.242 62.100 0.041 0.000 1.042 715 T CB 1.574 70.451 68.868 0.015 0.000 1.055 715 T HN 0.643 nan 8.240 nan 0.000 0.500 716 R N 1.113 121.696 120.500 0.137 0.000 2.626 716 R HA 0.383 4.716 4.340 -0.012 0.000 0.274 716 R C -0.636 175.700 176.300 0.060 0.000 1.031 716 R CA -0.707 55.453 56.100 0.100 0.000 0.898 716 R CB 1.734 32.127 30.300 0.154 0.000 1.222 716 R HN 0.835 nan 8.270 nan 0.000 0.455 717 E N 0.777 120.985 120.200 0.013 0.000 2.404 717 E HA 0.182 4.525 4.350 -0.012 0.000 0.261 717 E C -0.410 176.108 176.600 -0.136 0.000 1.074 717 E CA -0.118 56.270 56.400 -0.020 0.000 0.917 717 E CB 0.985 30.688 29.700 0.006 0.000 0.965 717 E HN 0.094 nan 8.360 nan 0.000 0.433 718 V N 2.738 122.549 119.914 -0.172 0.000 2.334 718 V HA 0.154 4.267 4.120 -0.012 0.000 0.281 718 V C 0.812 176.858 176.094 -0.079 0.000 1.016 718 V CA -0.122 62.017 62.300 -0.268 0.000 0.832 718 V CB 1.044 32.609 31.823 -0.431 0.000 0.999 718 V HN 0.880 nan 8.190 nan 0.000 0.439 719 A N 3.877 126.673 122.820 -0.039 0.000 1.978 719 A HA -0.134 4.179 4.320 -0.012 0.000 0.220 719 A C 2.099 179.626 177.584 -0.096 0.000 1.170 719 A CA 2.286 54.325 52.037 0.003 0.000 0.636 719 A CB -0.435 18.577 19.000 0.019 0.000 0.810 719 A HN 0.903 nan 8.150 nan 0.000 0.448 720 T N -3.274 111.223 114.554 -0.095 0.000 3.148 720 T HA 0.157 4.500 4.350 -0.012 0.000 0.253 720 T C 0.089 174.693 174.700 -0.160 0.000 1.134 720 T CA 0.776 62.809 62.100 -0.112 0.000 1.051 720 T CB 0.008 68.842 68.868 -0.056 0.000 0.959 720 T HN 0.310 nan 8.240 nan 0.000 0.525 721 D N 0.140 120.434 120.400 -0.177 0.000 2.312 721 D HA 0.135 4.768 4.640 -0.012 0.000 0.229 721 D C 0.006 176.278 176.300 -0.047 0.000 1.337 721 D CA -0.518 53.402 54.000 -0.133 0.000 0.964 721 D CB 0.476 41.236 40.800 -0.068 0.000 1.456 721 D HN 0.011 nan 8.370 nan 0.000 0.547 722 H N 1.885 120.953 119.070 -0.003 0.000 2.561 722 H HA 0.079 4.628 4.556 -0.012 0.000 0.278 722 H C 1.014 176.361 175.328 0.032 0.000 1.014 722 H CA 0.750 56.802 56.048 0.006 0.000 1.211 722 H CB 0.512 30.278 29.762 0.006 0.000 1.365 722 H HN 0.384 nan 8.280 nan 0.000 0.594 723 K N -0.143 120.339 120.400 0.137 0.000 2.379 723 K HA 0.278 4.591 4.320 -0.012 0.000 0.194 723 K C 0.888 177.579 176.600 0.153 0.000 1.031 723 K CA 0.101 56.468 56.287 0.133 0.000 1.037 723 K CB 0.920 33.479 32.500 0.099 0.000 0.824 723 K HN 0.050 nan 8.250 nan 0.000 0.516 724 A N 1.336 124.217 122.820 0.101 0.000 2.279 724 A HA 0.660 4.973 4.320 -0.012 0.000 0.303 724 A C -0.384 177.291 177.584 0.151 0.000 1.108 724 A CA -0.597 51.472 52.037 0.053 0.000 0.830 724 A CB 0.202 19.166 19.000 -0.059 0.000 1.106 724 A HN 0.225 nan 8.150 nan 0.000 0.493 725 F N -1.808 118.089 119.950 -0.087 0.000 2.662 725 F HA 0.788 5.308 4.527 -0.012 0.000 0.312 725 F C -1.692 174.094 175.800 -0.023 0.000 1.113 725 F CA -1.369 56.561 58.000 -0.118 0.000 0.951 725 F CB 1.061 40.038 39.000 -0.039 0.000 1.344 725 F HN 0.422 nan 8.300 nan 0.000 0.462 726 Y N 0.947 121.325 120.300 0.130 0.000 2.446 726 Y HA 0.737 5.280 4.550 -0.012 0.000 0.338 726 Y C -0.419 175.545 175.900 0.107 0.000 1.055 726 Y CA -2.018 56.102 58.100 0.033 0.000 1.101 726 Y CB 2.033 40.517 38.460 0.041 0.000 1.221 726 Y HN 0.552 nan 8.280 nan 0.000 0.460 727 V N 4.463 124.501 119.914 0.207 0.000 2.588 727 V HA 0.515 4.628 4.120 -0.012 0.000 0.304 727 V C -0.729 175.318 176.094 -0.078 0.000 1.042 727 V CA -0.925 61.373 62.300 -0.003 0.000 0.877 727 V CB 2.174 33.944 31.823 -0.088 0.000 0.996 727 V HN 0.666 nan 8.190 nan 0.000 0.425 728 L N 4.252 125.289 121.223 -0.311 0.000 2.388 728 L HA 0.713 5.046 4.340 -0.012 0.000 0.264 728 L C -1.854 174.736 176.870 -0.467 0.000 0.998 728 L CA -0.553 54.191 54.840 -0.159 0.000 0.817 728 L CB 2.606 44.638 42.059 -0.045 0.000 1.338 728 L HN 0.589 nan 8.230 nan 0.000 0.414 729 F N 1.805 121.804 119.950 0.083 0.000 2.403 729 F HA 0.277 4.797 4.527 -0.012 0.000 0.355 729 F C 1.398 177.242 175.800 0.073 0.000 1.119 729 F CA -0.478 57.553 58.000 0.050 0.000 1.007 729 F CB 1.885 40.927 39.000 0.069 0.000 1.194 729 F HN 0.424 nan 8.300 nan 0.000 0.443 730 T N 1.877 116.495 114.554 0.108 0.000 2.946 730 T HA -0.183 4.160 4.350 -0.012 0.000 0.271 730 T C 1.336 176.220 174.700 0.307 0.000 1.104 730 T CA 1.568 63.724 62.100 0.093 0.000 1.114 730 T CB -0.137 68.682 68.868 -0.081 0.000 0.867 730 T HN 0.544 nan 8.240 nan 0.000 0.513 731 W N 1.391 122.783 121.300 0.154 0.000 3.197 731 W HA 0.318 4.971 4.660 -0.012 0.000 0.274 731 W C 0.622 177.206 176.519 0.107 0.000 1.297 731 W CA -0.991 56.424 57.345 0.116 0.000 1.662 731 W CB -0.381 29.144 29.460 0.107 0.000 1.106 731 W HN 0.103 nan 8.180 nan 0.000 0.663 732 D N 0.788 121.398 120.400 0.350 0.000 2.435 732 D HA 0.008 4.641 4.640 -0.012 0.000 0.230 732 D C 1.233 177.640 176.300 0.179 0.000 1.215 732 D CA 0.319 54.464 54.000 0.241 0.000 0.947 732 D CB 0.522 41.490 40.800 0.280 0.000 1.048 732 D HN 0.131 nan 8.370 nan 0.000 0.512 733 Q N 1.704 121.584 119.800 0.133 0.000 2.449 733 Q HA -0.190 4.143 4.340 -0.012 0.000 0.214 733 Q C 0.956 177.003 176.000 0.078 0.000 0.986 733 Q CA 1.150 57.010 55.803 0.094 0.000 0.893 733 Q CB 0.360 29.134 28.738 0.060 0.000 0.940 733 Q HN 0.603 nan 8.270 nan 0.000 0.477 734 E N -0.840 119.411 120.200 0.085 0.000 2.290 734 E HA 0.178 4.521 4.350 -0.012 0.000 0.197 734 E C -0.029 176.608 176.600 0.062 0.000 0.948 734 E CA 0.372 56.809 56.400 0.063 0.000 0.895 734 E CB 0.505 30.237 29.700 0.054 0.000 0.865 734 E HN 0.264 nan 8.360 nan 0.000 0.486 735 A N 2.103 124.984 122.820 0.101 0.000 2.183 735 A HA -0.211 4.102 4.320 -0.012 0.000 0.278 735 A C -0.418 177.188 177.584 0.036 0.000 1.404 735 A CA 0.883 52.979 52.037 0.098 0.000 0.737 735 A CB -1.220 17.825 19.000 0.076 0.000 1.172 735 A HN 0.284 nan 8.150 nan 0.000 0.338 736 Q N -2.378 117.427 119.800 0.008 0.000 2.167 736 Q HA -0.101 4.232 4.340 -0.012 0.000 0.275 736 Q C -0.636 175.399 176.000 0.059 0.000 1.133 736 Q CA 1.405 57.232 55.803 0.040 0.000 0.552 736 Q CB -1.694 27.158 28.738 0.190 0.000 0.914 736 Q HN 1.142 nan 8.270 nan 0.000 0.337 737 I N 2.065 122.547 120.570 -0.146 0.000 2.312 737 I HA 0.246 4.409 4.170 -0.012 0.000 0.290 737 I C -0.063 175.897 176.117 -0.262 0.000 1.008 737 I CA -0.736 60.472 61.300 -0.153 0.000 1.226 737 I CB 0.698 38.502 38.000 -0.327 0.000 1.371 737 I HN 0.117 nan 8.210 nan 0.000 0.468 738 Y N 5.006 125.327 120.300 0.034 0.000 2.535 738 Y HA 0.238 4.782 4.550 -0.011 0.000 0.349 738 Y C 0.577 176.475 175.900 -0.002 0.000 0.992 738 Y CA -0.721 57.391 58.100 0.021 0.000 1.248 738 Y CB 0.160 38.526 38.460 -0.156 0.000 1.124 738 Y HN 0.487 nan 8.280 nan 0.000 0.520 739 E N 4.875 125.190 120.200 0.191 0.000 2.129 739 E HA 0.367 4.710 4.350 -0.012 0.000 0.283 739 E C -1.277 175.331 176.600 0.014 0.000 1.080 739 E CA -0.209 56.313 56.400 0.202 0.000 0.867 739 E CB 0.339 30.215 29.700 0.294 0.000 1.056 739 E HN 0.638 nan 8.360 nan 0.000 0.404 740 L N 4.415 125.392 121.223 -0.410 0.000 2.346 740 L HA 0.597 4.930 4.340 -0.012 0.000 0.274 740 L C -0.610 175.945 176.870 -0.525 0.000 1.007 740 L CA -1.109 53.390 54.840 -0.568 0.000 0.818 740 L CB 1.943 43.383 42.059 -1.031 0.000 1.284 740 L HN 0.337 nan 8.230 nan 0.000 0.424 741 V N 1.675 121.465 119.914 -0.206 0.000 2.638 741 V HA 0.906 5.019 4.120 -0.012 0.000 0.306 741 V C -0.402 175.722 176.094 0.050 0.000 1.052 741 V CA -0.161 62.118 62.300 -0.034 0.000 0.885 741 V CB 1.715 33.536 31.823 -0.003 0.000 0.999 741 V HN 0.896 nan 8.190 nan 0.000 0.424 742 A N 4.779 127.687 122.820 0.148 0.000 2.263 742 A HA 0.685 4.998 4.320 -0.012 0.000 0.318 742 A C 0.512 178.177 177.584 0.136 0.000 1.111 742 A CA -0.516 51.629 52.037 0.179 0.000 0.901 742 A CB 1.213 20.383 19.000 0.284 0.000 1.280 742 A HN 0.836 nan 8.150 nan 0.000 0.503 743 Q N -0.488 119.393 119.800 0.136 0.000 2.398 743 Q HA 0.075 4.408 4.340 -0.012 0.000 0.204 743 Q C 0.358 176.414 176.000 0.093 0.000 0.932 743 Q CA 1.336 57.201 55.803 0.102 0.000 0.916 743 Q CB 0.148 28.943 28.738 0.095 0.000 1.024 743 Q HN 0.919 nan 8.270 nan 0.000 0.504 744 T N -4.588 110.030 114.554 0.107 0.000 2.883 744 T HA 0.423 4.766 4.350 -0.012 0.000 0.301 744 T C 1.093 175.850 174.700 0.096 0.000 1.158 744 T CA -0.654 61.499 62.100 0.088 0.000 1.007 744 T CB 1.402 70.312 68.868 0.070 0.000 1.186 744 T HN -0.239 nan 8.240 nan 0.000 0.499 745 V N 1.668 121.628 119.914 0.076 0.000 2.295 745 V HA -0.166 3.947 4.120 -0.012 0.000 0.246 745 V C 2.915 179.033 176.094 0.039 0.000 1.049 745 V CA 2.504 64.843 62.300 0.065 0.000 1.024 745 V CB -1.288 30.559 31.823 0.040 0.000 0.648 745 V HN 1.015 nan 8.190 nan 0.000 0.447 746 S N -0.502 115.213 115.700 0.025 0.000 2.374 746 S HA -0.299 4.164 4.470 -0.012 0.000 0.227 746 S C 1.975 176.581 174.600 0.009 0.000 1.037 746 S CA 1.935 60.136 58.200 0.001 0.000 1.024 746 S CB -0.343 62.857 63.200 -0.000 0.000 0.861 746 S HN 0.702 nan 8.310 nan 0.000 0.456 747 E N 0.813 121.050 120.200 0.062 0.000 2.107 747 E HA -0.100 4.243 4.350 -0.012 0.000 0.191 747 E C 2.420 179.135 176.600 0.193 0.000 0.982 747 E CA 0.392 56.861 56.400 0.115 0.000 0.809 747 E CB -0.020 29.787 29.700 0.178 0.000 0.756 747 E HN 0.345 nan 8.360 nan 0.000 0.459 748 R N 1.211 121.817 120.500 0.176 0.000 2.092 748 R HA -0.179 4.154 4.340 -0.012 0.000 0.231 748 R C 1.992 178.253 176.300 -0.065 0.000 1.119 748 R CA 1.596 57.777 56.100 0.134 0.000 0.970 748 R CB -0.063 30.356 30.300 0.198 0.000 0.864 748 R HN -0.085 nan 8.270 nan 0.000 0.440 749 K N 0.842 121.214 120.400 -0.046 0.000 2.032 749 K HA -0.139 4.174 4.320 -0.012 0.000 0.209 749 K C 2.030 178.544 176.600 -0.144 0.000 1.048 749 K CA 1.942 58.171 56.287 -0.097 0.000 0.927 749 K CB -0.322 32.136 32.500 -0.071 0.000 0.712 749 K HN 0.278 nan 8.250 nan 0.000 0.441 750 N N -0.759 117.853 118.700 -0.146 0.000 2.069 750 N HA -0.202 4.531 4.740 -0.012 0.000 0.191 750 N C 1.728 177.039 175.510 -0.332 0.000 1.031 750 N CA 1.605 54.505 53.050 -0.249 0.000 0.852 750 N CB -0.146 38.172 38.487 -0.282 0.000 1.018 750 N HN 0.287 nan 8.380 nan 0.000 0.423 751 W N 1.143 122.257 121.300 -0.311 0.000 2.335 751 W HA -0.189 4.464 4.660 -0.011 0.000 0.311 751 W C 2.868 179.105 176.519 -0.471 0.000 1.213 751 W CA 0.632 57.758 57.345 -0.365 0.000 1.274 751 W CB -0.658 28.558 29.460 -0.406 0.000 1.148 751 W HN 0.189 nan 8.180 nan 0.000 0.498 752 C N -0.574 118.510 119.300 -0.359 0.000 2.429 752 C HA -0.154 4.299 4.460 -0.012 0.000 0.277 752 C C 2.934 177.818 174.990 -0.177 0.000 1.262 752 C CA 1.335 60.163 59.018 -0.316 0.000 1.733 752 C CB -1.652 25.904 27.740 -0.306 0.000 2.010 752 C HN 0.426 nan 8.230 nan 0.000 0.483 753 A N 0.589 123.302 122.820 -0.178 0.000 1.858 753 A HA -0.124 4.189 4.320 -0.012 0.000 0.216 753 A C 2.117 179.612 177.584 -0.148 0.000 1.190 753 A CA 1.625 53.572 52.037 -0.151 0.000 0.617 753 A CB -0.705 18.200 19.000 -0.159 0.000 0.827 753 A HN 0.596 nan 8.150 nan 0.000 0.443 754 L N -0.663 120.441 121.223 -0.199 0.000 2.017 754 L HA -0.203 4.130 4.340 -0.012 0.000 0.208 754 L C 2.543 179.363 176.870 -0.082 0.000 1.073 754 L CA 1.415 56.141 54.840 -0.189 0.000 0.745 754 L CB -0.566 41.279 42.059 -0.356 0.000 0.894 754 L HN 0.380 nan 8.230 nan 0.000 0.432 755 I N -0.571 119.987 120.570 -0.021 0.000 2.127 755 I HA -0.324 3.839 4.170 -0.012 0.000 0.241 755 I C 2.547 178.650 176.117 -0.024 0.000 1.075 755 I CA 1.798 63.116 61.300 0.031 0.000 1.334 755 I CB -0.520 37.525 38.000 0.075 0.000 1.040 755 I HN 0.276 nan 8.210 nan 0.000 0.405 756 T N -0.290 114.231 114.554 -0.056 0.000 2.684 756 T HA -0.258 4.085 4.350 -0.012 0.000 0.267 756 T C 1.838 176.503 174.700 -0.058 0.000 1.036 756 T CA 1.629 63.690 62.100 -0.065 0.000 1.148 756 T CB -0.278 68.546 68.868 -0.073 0.000 0.863 756 T HN 0.424 nan 8.240 nan 0.000 0.436 757 E N 0.236 120.399 120.200 -0.061 0.000 2.106 757 E HA -0.128 4.215 4.350 -0.012 0.000 0.192 757 E C 2.125 178.701 176.600 -0.041 0.000 0.984 757 E CA 1.182 57.549 56.400 -0.056 0.000 0.806 757 E CB -0.005 29.654 29.700 -0.067 0.000 0.750 757 E HN 0.435 nan 8.360 nan 0.000 0.458 758 T N 0.598 115.132 114.554 -0.033 0.000 2.737 758 T HA -0.077 4.266 4.350 -0.012 0.000 0.265 758 T C 1.905 176.599 174.700 -0.011 0.000 1.038 758 T CA 1.253 63.344 62.100 -0.014 0.000 1.144 758 T CB -0.231 68.639 68.868 0.003 0.000 0.866 758 T HN 0.274 nan 8.240 nan 0.000 0.434 759 A N 1.406 124.215 122.820 -0.019 0.000 1.969 759 A HA 0.162 4.475 4.320 -0.012 0.000 0.218 759 A C 2.596 180.151 177.584 -0.047 0.000 1.169 759 A CA 1.643 53.661 52.037 -0.031 0.000 0.635 759 A CB -1.254 17.714 19.000 -0.053 0.000 0.810 759 A HN 0.514 nan 8.150 nan 0.000 0.445 760 G N -1.049 107.724 108.800 -0.046 0.000 2.471 760 G HA2 -0.064 3.889 3.960 -0.012 0.000 0.219 760 G HA3 -0.064 3.889 3.960 -0.012 0.000 0.219 760 G C 1.612 176.493 174.900 -0.032 0.000 1.125 760 G CA 1.160 46.233 45.100 -0.045 0.000 0.775 760 G HN 0.484 nan 8.290 nan 0.000 0.548 761 S N -0.124 115.562 115.700 -0.022 0.000 2.461 761 S HA 0.179 4.642 4.470 -0.012 0.000 0.228 761 S C 0.598 175.197 174.600 -0.003 0.000 1.005 761 S CA -0.131 58.063 58.200 -0.011 0.000 0.942 761 S CB 0.010 63.207 63.200 -0.005 0.000 0.776 761 S HN 0.040 nan 8.310 nan 0.000 0.514 762 L N 3.101 124.320 121.223 -0.007 0.000 2.361 762 L HA 0.298 4.631 4.340 -0.012 0.000 0.278 762 L C 0.422 177.297 176.870 0.008 0.000 1.113 762 L CA 0.230 55.074 54.840 0.007 0.000 0.849 762 L CB -0.061 42.002 42.059 0.007 0.000 1.155 762 L HN 0.065 nan 8.230 nan 0.000 0.452 763 K N 1.665 122.084 120.400 0.031 0.000 2.219 763 K HA 0.386 4.699 4.320 -0.012 0.000 0.258 763 K C -0.518 176.130 176.600 0.079 0.000 1.008 763 K CA -0.353 55.961 56.287 0.044 0.000 0.928 763 K CB 0.982 33.511 32.500 0.048 0.000 0.983 763 K HN 0.268 nan 8.250 nan 0.000 0.484 764 V N 3.486 123.459 119.914 0.099 0.000 2.495 764 V HA 0.249 4.362 4.120 -0.012 0.000 0.298 764 V C -1.719 174.487 176.094 0.186 0.000 1.031 764 V CA -1.550 60.866 62.300 0.194 0.000 0.871 764 V CB 1.247 33.180 31.823 0.183 0.000 0.988 764 V HN 0.805 nan 8.190 nan 0.000 0.432 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.174 63.100 0.124 0.000 0.800 765 P CB 0.000 31.749 31.700 0.082 0.000 0.726