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 3odw_1_B DATA FIRST_RESID 411 DATA SEQUENCE PKSQVKRQEV ISELLVTEAA HVRMLRVLHD LFFQPMAECL FFPLEELQNI DATA SEQUENCE FPSLDELIEV HSLFLDRLMK RRQESXXXIE EIGDVLLARF DGAEGSWFQK DATA SEQUENCE ISSRFCSRQS FALEQLKAKQ RKDPRFCAFV QEAESRPRCR RLQLKDMIPT DATA SEQUENCE EMQRLTKYPL LLQSIGQNTE EPTEREKVEL AAECCREILH HVNQAVRDME DATA SEQUENCE DLLRLKDYQR RLDLSHLRQS XXXXLSEFKN LDITKKKLVH EGPLTWRVTK DATA SEQUENCE XXXXXVHVLL LDDLLLLLQR QDERLLLKSX XXXXXXXXXX XXXLRPVLRL DATA SEQUENCE TSAMTREVAT DHKAFYVLFT XXXEAQIYEL 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 0.000 177.302 177.300 0.003 0.000 1.155 411 P CA 0.000 63.101 63.100 0.002 0.000 0.800 411 P CB 0.000 31.701 31.700 0.002 0.000 0.726 412 K N 0.377 120.779 120.400 0.003 0.000 2.052 412 K HA -0.176 4.144 4.320 -0.000 0.000 0.215 412 K C 1.638 178.241 176.600 0.004 0.000 1.053 412 K CA 2.341 58.630 56.287 0.003 0.000 0.934 412 K CB -1.204 31.298 32.500 0.003 0.000 0.717 412 K HN 0.727 nan 8.250 nan 0.000 0.450 413 S N 0.812 116.514 115.700 0.004 0.000 2.528 413 S HA -0.139 4.331 4.470 -0.000 0.000 0.244 413 S C 1.680 176.283 174.600 0.006 0.000 0.982 413 S CA 0.878 59.081 58.200 0.005 0.000 0.953 413 S CB 0.020 63.222 63.200 0.004 0.000 0.754 413 S HN 0.182 nan 8.310 nan 0.000 0.529 414 Q N 1.024 120.827 119.800 0.005 0.000 2.200 414 Q HA 0.211 4.551 4.340 -0.000 0.000 0.197 414 Q C 2.557 178.561 176.000 0.006 0.000 0.953 414 Q CA 1.127 56.934 55.803 0.006 0.000 0.851 414 Q CB -1.158 27.582 28.738 0.005 0.000 0.938 414 Q HN 0.496 nan 8.270 nan 0.000 0.488 415 V N 2.106 122.023 119.914 0.006 0.000 2.233 415 V HA -0.322 3.798 4.120 -0.000 0.000 0.252 415 V C 2.315 178.414 176.094 0.008 0.000 1.063 415 V CA 2.055 64.358 62.300 0.006 0.000 1.032 415 V CB -0.691 31.135 31.823 0.005 0.000 0.645 415 V HN 0.240 nan 8.190 nan 0.000 0.446 416 K N 0.024 120.429 120.400 0.008 0.000 1.991 416 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 416 K C 2.299 178.907 176.600 0.013 0.000 1.049 416 K CA 2.076 58.369 56.287 0.010 0.000 0.932 416 K CB -0.657 31.849 32.500 0.010 0.000 0.717 416 K HN 0.452 nan 8.250 nan 0.000 0.441 417 R N 0.911 121.418 120.500 0.012 0.000 2.133 417 R HA -0.250 4.090 4.340 -0.000 0.000 0.247 417 R C 2.323 178.632 176.300 0.015 0.000 1.151 417 R CA 1.958 58.066 56.100 0.015 0.000 0.971 417 R CB -0.112 30.196 30.300 0.012 0.000 0.866 417 R HN 0.113 nan 8.270 nan 0.000 0.447 418 Q N 0.506 120.313 119.800 0.012 0.000 1.990 418 Q HA -0.127 4.212 4.340 -0.000 0.000 0.200 418 Q C 1.675 177.682 176.000 0.012 0.000 0.980 418 Q CA 2.152 57.961 55.803 0.010 0.000 0.832 418 Q CB -0.048 28.695 28.738 0.007 0.000 0.897 418 Q HN 0.426 nan 8.270 nan 0.000 0.427 419 E N -0.826 119.381 120.200 0.012 0.000 2.035 419 E HA -0.242 4.108 4.350 -0.000 0.000 0.204 419 E C 2.008 178.618 176.600 0.018 0.000 1.025 419 E CA 1.795 58.203 56.400 0.013 0.000 0.835 419 E CB -0.366 29.341 29.700 0.012 0.000 0.764 419 E HN 0.170 nan 8.360 nan 0.000 0.457 420 V N 1.342 121.269 119.914 0.022 0.000 2.233 420 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 420 V C 2.369 178.486 176.094 0.039 0.000 1.050 420 V CA 1.837 64.156 62.300 0.031 0.000 1.010 420 V CB -0.425 31.418 31.823 0.033 0.000 0.637 420 V HN 0.287 nan 8.190 nan 0.000 0.444 421 I N -0.349 120.242 120.570 0.035 0.000 2.229 421 I HA -0.345 3.825 4.170 -0.000 0.000 0.250 421 I C 2.550 178.680 176.117 0.022 0.000 1.096 421 I CA 1.878 63.198 61.300 0.033 0.000 1.358 421 I CB -0.269 37.745 38.000 0.023 0.000 1.047 421 I HN 0.279 nan 8.210 nan 0.000 0.422 422 S N -0.339 115.371 115.700 0.016 0.000 2.338 422 S HA -0.231 4.238 4.470 -0.000 0.000 0.218 422 S C 1.938 176.548 174.600 0.017 0.000 1.032 422 S CA 1.253 59.459 58.200 0.010 0.000 0.999 422 S CB -0.272 62.932 63.200 0.007 0.000 0.905 422 S HN 0.437 nan 8.310 nan 0.000 0.439 423 E N 0.449 120.664 120.200 0.025 0.000 2.136 423 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 423 E C 2.055 178.682 176.600 0.045 0.000 1.019 423 E CA 1.460 57.879 56.400 0.031 0.000 0.819 423 E CB -0.235 29.484 29.700 0.032 0.000 0.739 423 E HN 0.326 nan 8.360 nan 0.000 0.458 424 L N 0.711 121.970 121.223 0.060 0.000 2.017 424 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 424 L C 2.375 179.278 176.870 0.055 0.000 1.073 424 L CA 1.499 56.400 54.840 0.102 0.000 0.745 424 L CB -0.395 41.744 42.059 0.133 0.000 0.894 424 L HN 0.233 nan 8.230 nan 0.000 0.432 425 L N -1.646 119.575 121.223 -0.004 0.000 2.027 425 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 425 L C 2.312 179.175 176.870 -0.012 0.000 1.074 425 L CA 1.359 56.167 54.840 -0.052 0.000 0.745 425 L CB -0.187 41.837 42.059 -0.058 0.000 0.898 425 L HN 0.101 nan 8.230 nan 0.000 0.433 426 V N -0.162 119.757 119.914 0.008 0.000 2.515 426 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 426 V C 2.644 178.759 176.094 0.035 0.000 1.058 426 V CA 2.048 64.357 62.300 0.016 0.000 1.064 426 V CB -0.543 31.289 31.823 0.014 0.000 0.675 426 V HN 0.774 nan 8.190 nan 0.000 0.461 427 T N -2.621 111.961 114.554 0.046 0.000 3.023 427 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 427 T C 1.643 176.404 174.700 0.102 0.000 1.093 427 T CA 1.195 63.330 62.100 0.058 0.000 1.129 427 T CB 0.016 68.906 68.868 0.037 0.000 0.899 427 T HN 0.403 nan 8.240 nan 0.000 0.491 428 E N 2.261 122.534 120.200 0.123 0.000 2.028 428 E HA 0.164 4.514 4.350 -0.000 0.000 0.190 428 E C 2.410 179.115 176.600 0.174 0.000 0.984 428 E CA 1.341 57.863 56.400 0.203 0.000 0.800 428 E CB -0.935 28.839 29.700 0.123 0.000 0.758 428 E HN 0.500 nan 8.360 nan 0.000 0.448 429 A N 1.246 124.115 122.820 0.083 0.000 1.869 429 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 429 A C 2.510 180.134 177.584 0.066 0.000 1.203 429 A CA 2.935 55.007 52.037 0.058 0.000 0.638 429 A CB -1.432 17.583 19.000 0.025 0.000 0.831 429 A HN 0.417 nan 8.150 nan 0.000 0.450 430 A N -1.571 121.291 122.820 0.070 0.000 1.978 430 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 430 A C 2.020 179.653 177.584 0.081 0.000 1.170 430 A CA 2.378 54.453 52.037 0.064 0.000 0.636 430 A CB -0.797 18.238 19.000 0.059 0.000 0.810 430 A HN 0.827 nan 8.150 nan 0.000 0.448 431 H N -0.692 118.379 119.070 0.001 0.000 2.343 431 H HA 0.007 4.563 4.556 -0.000 0.000 0.303 431 H C 1.835 177.132 175.328 -0.052 0.000 1.068 431 H CA 1.769 57.793 56.048 -0.040 0.000 1.359 431 H CB -0.196 29.537 29.762 -0.050 0.000 1.402 431 H HN 0.102 nan 8.280 nan 0.000 0.515 432 V N 1.059 120.971 119.914 -0.003 0.000 2.490 432 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 432 V C 2.631 178.682 176.094 -0.073 0.000 1.061 432 V CA 2.061 64.327 62.300 -0.057 0.000 1.064 432 V CB -0.579 31.274 31.823 0.050 0.000 0.670 432 V HN 0.403 nan 8.190 nan 0.000 0.461 433 R N 0.600 121.080 120.500 -0.033 0.000 2.073 433 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 433 R C 2.366 178.644 176.300 -0.036 0.000 1.134 433 R CA 2.387 58.475 56.100 -0.021 0.000 0.952 433 R CB -0.231 30.071 30.300 0.003 0.000 0.850 433 R HN 0.676 nan 8.270 nan 0.000 0.433 434 M N -0.960 118.603 119.600 -0.062 0.000 2.334 434 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 434 M C 1.868 178.123 176.300 -0.074 0.000 1.082 434 M CA 1.245 56.522 55.300 -0.040 0.000 1.141 434 M CB -0.288 32.302 32.600 -0.016 0.000 1.380 434 M HN 0.039 nan 8.290 nan 0.000 0.440 435 L N 0.743 121.842 121.223 -0.207 0.000 2.064 435 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 435 L C 2.790 179.619 176.870 -0.068 0.000 1.077 435 L CA 1.840 56.549 54.840 -0.217 0.000 0.766 435 L CB -0.574 41.259 42.059 -0.377 0.000 0.890 435 L HN 0.459 nan 8.230 nan 0.000 0.435 436 R N -1.237 119.237 120.500 -0.044 0.000 2.115 436 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 436 R C 2.139 178.501 176.300 0.103 0.000 1.100 436 R CA 0.906 57.018 56.100 0.020 0.000 0.980 436 R CB -0.351 29.943 30.300 -0.009 0.000 0.875 436 R HN 0.208 nan 8.270 nan 0.000 0.445 437 V N 1.654 121.619 119.914 0.085 0.000 2.261 437 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 437 V C 2.218 178.458 176.094 0.244 0.000 1.047 437 V CA 1.628 64.010 62.300 0.138 0.000 1.015 437 V CB -0.529 31.374 31.823 0.133 0.000 0.642 437 V HN 0.236 nan 8.190 nan 0.000 0.446 438 L N -0.099 121.253 121.223 0.216 0.000 2.042 438 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 438 L C 2.472 179.479 176.870 0.228 0.000 1.076 438 L CA 2.297 57.287 54.840 0.250 0.000 0.749 438 L CB -1.211 40.894 42.059 0.077 0.000 0.893 438 L HN 0.519 nan 8.230 nan 0.000 0.432 439 H N -0.633 118.480 119.070 0.072 0.000 2.293 439 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 439 H C 1.655 177.076 175.328 0.154 0.000 1.082 439 H CA 2.119 58.234 56.048 0.111 0.000 1.308 439 H CB 0.094 29.904 29.762 0.081 0.000 1.375 439 H HN 0.386 nan 8.280 nan 0.000 0.495 440 D N 0.419 120.985 120.400 0.277 0.000 2.084 440 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 440 D C 2.289 178.600 176.300 0.018 0.000 0.985 440 D CA 0.617 54.718 54.000 0.168 0.000 0.826 440 D CB -0.098 40.794 40.800 0.153 0.000 0.978 440 D HN 0.262 nan 8.370 nan 0.000 0.456 441 L N -0.896 120.302 121.223 -0.041 0.000 2.446 441 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 441 L C 1.455 177.993 176.870 -0.552 0.000 1.116 441 L CA 0.892 55.516 54.840 -0.359 0.000 0.844 441 L CB -0.384 41.326 42.059 -0.581 0.000 0.970 441 L HN -0.011 nan 8.230 nan 0.000 0.457 442 F N -3.240 116.765 119.950 0.091 0.000 2.532 442 F HA 0.085 4.612 4.527 0.000 0.000 0.276 442 F C 2.023 177.945 175.800 0.202 0.000 0.911 442 F CA 0.037 58.164 58.000 0.211 0.000 1.196 442 F CB -0.709 38.398 39.000 0.179 0.000 1.087 442 F HN -0.121 nan 8.300 nan 0.000 0.775 443 F N 1.529 121.437 119.950 -0.071 0.000 2.098 443 F HA -0.094 4.432 4.527 -0.000 0.000 0.294 443 F C 2.566 178.304 175.800 -0.103 0.000 1.107 443 F CA 1.794 59.647 58.000 -0.244 0.000 1.234 443 F CB -0.719 37.923 39.000 -0.597 0.000 1.002 443 F HN -0.016 nan 8.300 nan 0.000 0.472 444 Q N 0.969 120.547 119.800 -0.370 0.000 1.998 444 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 444 Q C -0.665 175.239 176.000 -0.160 0.000 1.002 444 Q CA 2.947 58.523 55.803 -0.378 0.000 0.858 444 Q CB -1.704 26.872 28.738 -0.270 0.000 0.932 444 Q HN 0.232 nan 8.270 nan 0.000 0.416 445 P HA -0.131 nan 4.420 nan 0.000 0.216 445 P C 1.138 178.524 177.300 0.142 0.000 1.150 445 P CA 1.625 64.823 63.100 0.162 0.000 0.837 445 P CB -0.147 31.785 31.700 0.387 0.000 0.786 446 M N -1.414 118.303 119.600 0.195 0.000 2.279 446 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 446 M C 2.003 178.354 176.300 0.085 0.000 1.062 446 M CA 1.678 57.103 55.300 0.208 0.000 1.099 446 M CB -0.561 32.324 32.600 0.476 0.000 1.394 446 M HN -0.070 nan 8.290 nan 0.000 0.426 447 A N 0.069 122.850 122.820 -0.064 0.000 1.874 447 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 447 A C 1.852 179.376 177.584 -0.100 0.000 1.189 447 A CA 1.344 53.306 52.037 -0.125 0.000 0.615 447 A CB -0.535 18.273 19.000 -0.320 0.000 0.830 447 A HN 0.444 nan 8.150 nan 0.000 0.443 448 E N -0.937 119.203 120.200 -0.101 0.000 2.160 448 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 448 E C 1.621 178.143 176.600 -0.129 0.000 0.991 448 E CA 1.311 57.659 56.400 -0.086 0.000 0.810 448 E CB -0.279 29.390 29.700 -0.051 0.000 0.742 448 E HN 0.645 nan 8.360 nan 0.000 0.466 449 C N -0.267 118.913 119.300 -0.199 0.000 2.696 449 C HA 0.188 4.648 4.460 -0.000 0.000 0.264 449 C C 0.806 175.493 174.990 -0.505 0.000 1.288 449 C CA -0.218 58.552 59.018 -0.414 0.000 1.717 449 C CB -0.793 26.512 27.740 -0.725 0.000 1.893 449 C HN 0.505 nan 8.230 nan 0.000 0.577 450 L N -1.195 119.851 121.223 -0.294 0.000 3.717 450 L HA -0.250 4.090 4.340 -0.000 0.000 0.411 450 L C 0.744 177.451 176.870 -0.271 0.000 1.233 450 L CA -0.140 54.573 54.840 -0.211 0.000 0.917 450 L CB -2.432 39.519 42.059 -0.180 0.000 1.902 450 L HN 0.235 nan 8.230 nan 0.000 0.894 451 F N -0.128 119.672 119.950 -0.250 0.000 2.234 451 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 451 F C 1.234 176.538 175.800 -0.825 0.000 1.087 451 F CA 1.364 59.033 58.000 -0.553 0.000 1.340 451 F CB 0.010 38.575 39.000 -0.726 0.000 1.031 451 F HN 0.040 nan 8.300 nan 0.000 0.500 452 F N -1.168 118.815 119.950 0.055 0.000 2.599 452 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 452 F C -2.309 173.502 175.800 0.018 0.000 1.076 452 F CA -3.008 54.998 58.000 0.010 0.000 0.937 452 F CB 0.441 39.445 39.000 0.007 0.000 1.282 452 F HN -0.422 nan 8.300 nan 0.000 0.460 453 P HA 0.046 nan 4.420 nan 0.000 0.268 453 P C 0.825 178.217 177.300 0.154 0.000 1.205 453 P CA -0.190 62.990 63.100 0.133 0.000 0.771 453 P CB 1.228 32.983 31.700 0.092 0.000 0.858 454 L N 2.731 124.023 121.223 0.115 0.000 2.034 454 L HA -0.326 4.014 4.340 -0.000 0.000 0.217 454 L C 2.139 179.085 176.870 0.127 0.000 1.077 454 L CA 2.199 57.112 54.840 0.121 0.000 0.769 454 L CB -0.938 41.172 42.059 0.086 0.000 0.890 454 L HN 0.317 nan 8.230 nan 0.000 0.435 455 E N 0.128 120.385 120.200 0.095 0.000 2.132 455 E HA -0.318 4.031 4.350 -0.000 0.000 0.218 455 E C 2.008 178.653 176.600 0.076 0.000 1.058 455 E CA 2.508 58.953 56.400 0.076 0.000 0.882 455 E CB -0.466 29.268 29.700 0.056 0.000 0.774 455 E HN 0.752 nan 8.360 nan 0.000 0.467 456 E N -0.377 119.872 120.200 0.082 0.000 2.190 456 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 456 E C 1.990 178.576 176.600 -0.023 0.000 0.978 456 E CA 0.176 56.600 56.400 0.041 0.000 0.839 456 E CB -0.129 29.601 29.700 0.049 0.000 0.787 456 E HN 0.053 nan 8.360 nan 0.000 0.473 457 L N 1.863 123.110 121.223 0.039 0.000 2.081 457 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 457 L C 2.172 179.216 176.870 0.291 0.000 1.080 457 L CA 1.903 56.823 54.840 0.134 0.000 0.754 457 L CB -0.535 41.722 42.059 0.331 0.000 0.893 457 L HN 0.074 nan 8.230 nan 0.000 0.433 458 Q N -0.716 119.236 119.800 0.253 0.000 2.224 458 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 458 Q C 1.178 177.231 176.000 0.089 0.000 0.970 458 Q CA 1.484 57.425 55.803 0.228 0.000 0.865 458 Q CB 0.003 28.858 28.738 0.196 0.000 0.922 458 Q HN 0.777 nan 8.270 nan 0.000 0.445 459 N N -0.970 117.742 118.700 0.021 0.000 2.270 459 N HA 0.051 4.791 4.740 -0.000 0.000 0.198 459 N C 0.946 176.440 175.510 -0.027 0.000 1.117 459 N CA 0.205 53.214 53.050 -0.069 0.000 0.845 459 N CB 0.036 38.403 38.487 -0.200 0.000 0.980 459 N HN 0.210 nan 8.380 nan 0.000 0.486 460 I N -0.708 119.823 120.570 -0.064 0.000 2.193 460 I HA -0.051 4.119 4.170 -0.000 0.000 0.240 460 I C -0.118 175.677 176.117 -0.538 0.000 1.084 460 I CA 1.020 62.118 61.300 -0.338 0.000 1.365 460 I CB -0.101 37.477 38.000 -0.704 0.000 1.064 460 I HN -0.025 nan 8.210 nan 0.000 0.410 461 F N 1.111 121.013 119.950 -0.080 0.000 2.307 461 F HA 0.327 4.854 4.527 0.000 0.000 0.369 461 F C -1.872 173.877 175.800 -0.086 0.000 1.076 461 F CA -2.160 55.767 58.000 -0.121 0.000 1.149 461 F CB 0.197 39.066 39.000 -0.218 0.000 1.410 461 F HN -0.197 nan 8.300 nan 0.000 0.481 462 P HA -0.057 nan 4.420 nan 0.000 0.217 462 P C 0.432 177.801 177.300 0.115 0.000 1.151 462 P CA 1.164 64.300 63.100 0.060 0.000 0.828 462 P CB 0.384 32.064 31.700 -0.033 0.000 0.788 463 S N -1.493 114.334 115.700 0.211 0.000 2.526 463 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 463 S C 0.742 175.360 174.600 0.030 0.000 1.159 463 S CA -0.309 57.940 58.200 0.082 0.000 1.196 463 S CB -0.395 62.820 63.200 0.025 0.000 1.225 463 S HN -0.106 nan 8.310 nan 0.000 0.432 464 L N 2.007 123.215 121.223 -0.025 0.000 2.013 464 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 464 L C 1.659 178.506 176.870 -0.039 0.000 1.073 464 L CA 2.189 56.961 54.840 -0.114 0.000 0.753 464 L CB -0.409 41.464 42.059 -0.310 0.000 0.890 464 L HN 0.289 nan 8.230 nan 0.000 0.432 465 D N -0.930 119.500 120.400 0.049 0.000 2.092 465 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 465 D C 2.178 178.511 176.300 0.055 0.000 0.994 465 D CA 1.422 55.469 54.000 0.079 0.000 0.828 465 D CB -0.064 40.828 40.800 0.153 0.000 0.963 465 D HN 0.370 nan 8.370 nan 0.000 0.450 466 E N 0.001 120.250 120.200 0.081 0.000 2.150 466 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 466 E C 1.896 178.548 176.600 0.086 0.000 0.985 466 E CA 0.302 56.775 56.400 0.121 0.000 0.814 466 E CB -0.353 29.454 29.700 0.178 0.000 0.752 466 E HN 0.150 nan 8.360 nan 0.000 0.466 467 L N 0.393 121.619 121.223 0.005 0.000 2.012 467 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 467 L C 2.125 179.036 176.870 0.068 0.000 1.073 467 L CA 1.750 56.575 54.840 -0.024 0.000 0.748 467 L CB -0.549 41.389 42.059 -0.202 0.000 0.891 467 L HN 0.263 nan 8.230 nan 0.000 0.431 468 I N -0.650 119.919 120.570 -0.001 0.000 2.163 468 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 468 I C 2.440 178.613 176.117 0.092 0.000 1.085 468 I CA 1.055 62.362 61.300 0.013 0.000 1.347 468 I CB -0.526 37.436 38.000 -0.063 0.000 1.044 468 I HN 0.289 nan 8.210 nan 0.000 0.408 469 E N 0.677 120.930 120.200 0.089 0.000 2.026 469 E HA -0.247 4.103 4.350 -0.000 0.000 0.206 469 E C 2.403 179.103 176.600 0.166 0.000 1.028 469 E CA 2.027 58.496 56.400 0.115 0.000 0.845 469 E CB -1.252 28.520 29.700 0.119 0.000 0.772 469 E HN 0.504 nan 8.360 nan 0.000 0.462 470 V N 0.285 120.321 119.914 0.202 0.000 2.317 470 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 470 V C 2.261 178.481 176.094 0.211 0.000 1.065 470 V CA 2.352 64.784 62.300 0.220 0.000 1.049 470 V CB -0.813 31.163 31.823 0.255 0.000 0.651 470 V HN 0.266 nan 8.190 nan 0.000 0.450 471 H N 0.384 119.616 119.070 0.271 0.000 2.333 471 H HA -0.018 4.538 4.556 -0.000 0.000 0.302 471 H C 2.772 178.255 175.328 0.258 0.000 1.075 471 H CA 1.859 58.115 56.048 0.347 0.000 1.348 471 H CB -0.257 29.726 29.762 0.369 0.000 1.393 471 H HN 0.551 nan 8.280 nan 0.000 0.509 472 S N 1.104 116.973 115.700 0.281 0.000 2.372 472 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 472 S C 2.258 176.934 174.600 0.127 0.000 1.044 472 S CA 1.230 59.524 58.200 0.157 0.000 1.050 472 S CB -0.513 62.747 63.200 0.099 0.000 0.901 472 S HN 0.167 nan 8.310 nan 0.000 0.447 473 L N 1.049 122.352 121.223 0.133 0.000 2.012 473 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 473 L C 1.930 178.877 176.870 0.128 0.000 1.073 473 L CA 1.768 56.668 54.840 0.099 0.000 0.748 473 L CB -1.113 40.994 42.059 0.080 0.000 0.891 473 L HN 0.303 nan 8.230 nan 0.000 0.431 474 F N -0.366 119.561 119.950 -0.038 0.000 2.095 474 F HA -0.231 4.296 4.527 0.000 0.000 0.298 474 F C 2.265 178.051 175.800 -0.023 0.000 1.104 474 F CA 1.829 59.772 58.000 -0.095 0.000 1.232 474 F CB -0.860 38.032 39.000 -0.180 0.000 0.987 474 F HN 0.201 nan 8.300 nan 0.000 0.475 475 L N 0.814 122.007 121.223 -0.050 0.000 2.043 475 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 475 L C 2.031 178.841 176.870 -0.099 0.000 1.075 475 L CA 2.227 56.989 54.840 -0.131 0.000 0.752 475 L CB -1.244 40.817 42.059 0.003 0.000 0.891 475 L HN 0.087 nan 8.230 nan 0.000 0.432 476 D N -0.536 119.848 120.400 -0.027 0.000 2.084 476 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 476 D C 2.285 178.564 176.300 -0.035 0.000 0.990 476 D CA 1.305 55.292 54.000 -0.021 0.000 0.826 476 D CB -0.198 40.605 40.800 0.004 0.000 0.971 476 D HN 0.338 nan 8.370 nan 0.000 0.453 477 R N 0.207 120.693 120.500 -0.023 0.000 2.133 477 R HA -0.175 4.165 4.340 -0.000 0.000 0.245 477 R C 2.584 178.843 176.300 -0.068 0.000 1.137 477 R CA 1.114 57.200 56.100 -0.023 0.000 0.947 477 R CB -0.544 29.777 30.300 0.035 0.000 0.865 477 R HN 0.241 nan 8.270 nan 0.000 0.437 478 L N -0.289 120.837 121.223 -0.162 0.000 2.017 478 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 478 L C 2.596 179.406 176.870 -0.099 0.000 1.073 478 L CA 1.354 56.092 54.840 -0.170 0.000 0.745 478 L CB -0.332 41.541 42.059 -0.309 0.000 0.894 478 L HN 0.235 nan 8.230 nan 0.000 0.432 479 M N -0.367 119.180 119.600 -0.088 0.000 2.059 479 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 479 M C 2.398 178.675 176.300 -0.038 0.000 1.072 479 M CA 1.741 57.008 55.300 -0.055 0.000 1.117 479 M CB -0.379 32.195 32.600 -0.044 0.000 1.320 479 M HN 0.071 nan 8.290 nan 0.000 0.408 480 K N 0.110 120.491 120.400 -0.033 0.000 2.049 480 K HA -0.330 3.990 4.320 -0.000 0.000 0.219 480 K C 2.118 178.706 176.600 -0.020 0.000 1.056 480 K CA 2.213 58.487 56.287 -0.022 0.000 0.946 480 K CB -0.184 32.305 32.500 -0.018 0.000 0.723 480 K HN 0.006 nan 8.250 nan 0.000 0.453 481 R N 1.161 121.647 120.500 -0.023 0.000 2.103 481 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 481 R C 2.327 178.617 176.300 -0.017 0.000 1.132 481 R CA 2.317 58.407 56.100 -0.017 0.000 0.925 481 R CB -0.917 29.373 30.300 -0.017 0.000 0.842 481 R HN 0.264 nan 8.270 nan 0.000 0.430 482 R N 0.195 120.680 120.500 -0.024 0.000 2.115 482 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 482 R C 2.216 178.507 176.300 -0.015 0.000 1.133 482 R CA 2.240 58.329 56.100 -0.020 0.000 0.935 482 R CB -0.901 29.384 30.300 -0.026 0.000 0.853 482 R HN 0.316 nan 8.270 nan 0.000 0.433 483 Q N 0.916 120.706 119.800 -0.016 0.000 2.156 483 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 483 Q C 0.722 176.716 176.000 -0.009 0.000 0.995 483 Q CA 2.349 58.145 55.803 -0.012 0.000 0.877 483 Q CB -0.274 28.456 28.738 -0.013 0.000 0.920 483 Q HN 0.762 nan 8.270 nan 0.000 0.416 484 E N -0.463 119.732 120.200 -0.009 0.000 2.349 484 E HA 0.222 4.572 4.350 -0.000 0.000 0.201 484 E C -0.568 176.029 176.600 -0.006 0.000 1.087 484 E CA -0.134 56.261 56.400 -0.007 0.000 1.128 484 E CB 0.298 29.994 29.700 -0.007 0.000 1.188 484 E HN 0.029 nan 8.360 nan 0.000 0.445 490 E N 3.480 123.683 120.200 0.005 0.000 1.820 490 E HA -0.226 4.124 4.350 -0.000 0.000 0.296 490 E C -0.013 176.591 176.600 0.006 0.000 1.702 490 E CA 1.568 57.971 56.400 0.005 0.000 1.076 490 E CB -1.845 27.857 29.700 0.003 0.000 0.745 490 E HN 0.673 nan 8.360 nan 0.000 0.333 491 E N 1.041 121.246 120.200 0.008 0.000 7.525 491 E HA -0.046 4.304 4.350 -0.000 0.000 0.334 491 E C -0.721 175.887 176.600 0.014 0.000 0.697 491 E CA 0.740 57.145 56.400 0.010 0.000 1.326 491 E CB -0.961 28.743 29.700 0.007 0.000 0.925 491 E HN 0.739 nan 8.360 nan 0.000 0.262 492 I N 3.035 123.617 120.570 0.020 0.000 4.962 492 I HA 0.193 4.363 4.170 -0.000 0.000 0.402 492 I C 1.513 177.656 176.117 0.043 0.000 0.942 492 I CA 0.535 61.853 61.300 0.030 0.000 1.538 492 I CB -0.333 37.688 38.000 0.034 0.000 2.659 492 I HN 0.607 nan 8.210 nan 0.000 0.824 493 G N 1.865 110.686 108.800 0.035 0.000 2.503 493 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 493 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 493 G C 1.123 176.043 174.900 0.034 0.000 1.131 493 G CA 1.653 46.774 45.100 0.035 0.000 0.756 493 G HN 0.631 nan 8.290 nan 0.000 0.572 494 D N 0.794 121.209 120.400 0.025 0.000 2.097 494 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 494 D C 2.559 178.875 176.300 0.026 0.000 0.989 494 D CA 1.182 55.193 54.000 0.018 0.000 0.827 494 D CB -1.082 39.725 40.800 0.011 0.000 0.966 494 D HN 0.239 nan 8.370 nan 0.000 0.456 495 V N 0.761 120.699 119.914 0.040 0.000 2.219 495 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 495 V C 2.830 178.977 176.094 0.089 0.000 1.053 495 V CA 1.687 64.023 62.300 0.060 0.000 1.009 495 V CB -0.729 31.134 31.823 0.068 0.000 0.636 495 V HN 0.101 nan 8.190 nan 0.000 0.445 496 L N -0.947 120.359 121.223 0.138 0.000 1.991 496 L HA -0.279 4.060 4.340 -0.000 0.000 0.221 496 L C 2.301 179.208 176.870 0.061 0.000 1.079 496 L CA 2.119 57.053 54.840 0.157 0.000 0.778 496 L CB -0.944 41.220 42.059 0.175 0.000 0.893 496 L HN 0.244 nan 8.230 nan 0.000 0.437 497 L N -1.350 119.901 121.223 0.047 0.000 2.081 497 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 497 L C 2.609 179.460 176.870 -0.031 0.000 1.080 497 L CA 1.406 56.256 54.840 0.017 0.000 0.754 497 L CB -0.782 41.283 42.059 0.010 0.000 0.893 497 L HN 0.358 nan 8.230 nan 0.000 0.433 498 A N -0.579 122.216 122.820 -0.042 0.000 1.986 498 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 498 A C 2.491 179.985 177.584 -0.149 0.000 1.171 498 A CA 1.930 53.927 52.037 -0.066 0.000 0.640 498 A CB -0.503 18.475 19.000 -0.037 0.000 0.811 498 A HN 0.370 nan 8.150 nan 0.000 0.451 499 R N -2.483 117.841 120.500 -0.294 0.000 2.128 499 R HA 0.112 4.452 4.340 -0.000 0.000 0.211 499 R C 0.879 176.760 176.300 -0.698 0.000 1.067 499 R CA 0.736 56.479 56.100 -0.595 0.000 1.010 499 R CB -0.017 29.663 30.300 -1.032 0.000 0.922 499 R HN 0.501 nan 8.270 nan 0.000 0.457 500 F N -0.096 119.590 119.950 -0.439 0.000 2.727 500 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 500 F C -0.123 175.552 175.800 -0.208 0.000 1.097 500 F CA -0.200 57.551 58.000 -0.414 0.000 1.330 500 F CB 0.384 39.125 39.000 -0.432 0.000 1.084 500 F HN -0.065 nan 8.300 nan 0.000 0.578 501 D N -1.137 119.272 120.400 0.015 0.000 2.819 501 D HA 0.517 5.157 4.640 -0.000 0.000 0.232 501 D C 0.249 176.550 176.300 0.002 0.000 1.160 501 D CA 0.505 54.514 54.000 0.016 0.000 0.858 501 D CB 1.616 42.423 40.800 0.011 0.000 1.610 501 D HN 0.217 nan 8.370 nan 0.000 0.481 502 G N 1.416 110.221 108.800 0.009 0.000 2.542 502 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.235 502 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.235 502 G C 1.038 175.952 174.900 0.024 0.000 1.286 502 G CA 0.369 45.474 45.100 0.009 0.000 0.904 502 G HN 1.126 nan 8.290 nan 0.000 0.577 503 A N -1.346 121.486 122.820 0.021 0.000 1.851 503 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 503 A C 2.187 179.820 177.584 0.083 0.000 1.195 503 A CA 2.612 54.674 52.037 0.042 0.000 0.622 503 A CB -0.680 18.326 19.000 0.011 0.000 0.831 503 A HN 0.774 nan 8.150 nan 0.000 0.444 504 E N -0.274 119.951 120.200 0.041 0.000 2.070 504 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 504 E C 2.173 178.840 176.600 0.112 0.000 1.004 504 E CA 1.267 57.705 56.400 0.064 0.000 0.805 504 E CB -1.049 28.636 29.700 -0.025 0.000 0.744 504 E HN 0.562 nan 8.360 nan 0.000 0.451 505 G N 0.493 109.316 108.800 0.039 0.000 2.514 505 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 505 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 505 G C 1.900 176.885 174.900 0.143 0.000 1.198 505 G CA 1.300 46.432 45.100 0.053 0.000 0.780 505 G HN 0.297 nan 8.290 nan 0.000 0.565 506 S N -0.876 114.889 115.700 0.109 0.000 2.392 506 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 506 S C 1.744 176.425 174.600 0.135 0.000 1.041 506 S CA 1.493 59.747 58.200 0.089 0.000 1.026 506 S CB -0.312 62.931 63.200 0.072 0.000 0.845 506 S HN 0.601 nan 8.310 nan 0.000 0.465 507 W N 0.746 122.063 121.300 0.028 0.000 2.413 507 W HA -0.178 4.482 4.660 -0.000 0.000 0.315 507 W C 1.907 178.454 176.519 0.047 0.000 1.186 507 W CA 1.079 58.440 57.345 0.027 0.000 1.326 507 W CB -0.931 28.541 29.460 0.019 0.000 1.153 507 W HN 0.366 nan 8.180 nan 0.000 0.489 508 F N 2.199 122.159 119.950 0.016 0.000 2.085 508 F HA -0.402 4.125 4.527 -0.000 0.000 0.299 508 F C 2.835 178.559 175.800 -0.126 0.000 1.096 508 F CA 3.296 61.231 58.000 -0.108 0.000 1.227 508 F CB -1.026 37.881 39.000 -0.154 0.000 0.983 508 F HN 0.085 nan 8.300 nan 0.000 0.482 509 Q N 0.755 120.613 119.800 0.096 0.000 2.002 509 Q HA -0.328 4.012 4.340 -0.000 0.000 0.204 509 Q C 2.458 178.379 176.000 -0.131 0.000 0.988 509 Q CA 2.427 58.233 55.803 0.006 0.000 0.843 509 Q CB -0.545 28.212 28.738 0.032 0.000 0.908 509 Q HN 0.584 nan 8.270 nan 0.000 0.420 510 K N -0.285 120.001 120.400 -0.191 0.000 2.113 510 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 510 K C 1.952 178.352 176.600 -0.333 0.000 1.047 510 K CA 1.565 57.710 56.287 -0.238 0.000 0.928 510 K CB -0.110 32.198 32.500 -0.321 0.000 0.716 510 K HN 0.279 nan 8.250 nan 0.000 0.446 511 I N 1.045 121.311 120.570 -0.507 0.000 2.206 511 I HA -0.176 3.994 4.170 -0.000 0.000 0.239 511 I C 2.603 178.559 176.117 -0.269 0.000 1.078 511 I CA 1.128 62.161 61.300 -0.446 0.000 1.367 511 I CB -1.371 36.316 38.000 -0.522 0.000 1.078 511 I HN 0.297 nan 8.210 nan 0.000 0.413 512 S N 0.744 116.211 115.700 -0.389 0.000 2.372 512 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 512 S C 2.401 176.969 174.600 -0.054 0.000 1.044 512 S CA 2.688 60.730 58.200 -0.263 0.000 1.050 512 S CB -0.390 62.517 63.200 -0.488 0.000 0.901 512 S HN 0.618 nan 8.310 nan 0.000 0.447 513 S N 0.786 116.445 115.700 -0.068 0.000 2.368 513 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 513 S C 1.975 176.570 174.600 -0.009 0.000 1.030 513 S CA 1.263 59.464 58.200 0.003 0.000 0.999 513 S CB -0.589 62.652 63.200 0.068 0.000 0.844 513 S HN 0.590 nan 8.310 nan 0.000 0.459 514 R N -0.242 120.239 120.500 -0.031 0.000 2.112 514 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 514 R C 2.180 178.479 176.300 -0.001 0.000 1.137 514 R CA 2.177 58.255 56.100 -0.037 0.000 0.944 514 R CB -0.715 29.554 30.300 -0.052 0.000 0.857 514 R HN 0.610 nan 8.270 nan 0.000 0.435 515 F N -0.011 119.886 119.950 -0.089 0.000 2.186 515 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 515 F C 2.115 177.889 175.800 -0.043 0.000 1.090 515 F CA 1.192 59.158 58.000 -0.057 0.000 1.307 515 F CB -0.265 38.711 39.000 -0.041 0.000 1.019 515 F HN 0.037 nan 8.300 nan 0.000 0.489 516 C N 0.055 119.446 119.300 0.152 0.000 2.440 516 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 516 C C 2.978 177.923 174.990 -0.076 0.000 1.295 516 C CA 1.459 60.513 59.018 0.060 0.000 1.738 516 C CB -1.327 26.471 27.740 0.097 0.000 1.987 516 C HN 0.588 nan 8.230 nan 0.000 0.492 517 S N 0.431 116.076 115.700 -0.091 0.000 2.359 517 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 517 S C 1.726 176.238 174.600 -0.146 0.000 1.039 517 S CA 1.300 59.429 58.200 -0.118 0.000 1.042 517 S CB -0.376 62.749 63.200 -0.125 0.000 0.915 517 S HN 0.614 nan 8.310 nan 0.000 0.439 518 R N 1.269 121.649 120.500 -0.201 0.000 2.328 518 R HA 0.137 4.476 4.340 -0.000 0.000 0.206 518 R C 2.259 178.471 176.300 -0.146 0.000 0.990 518 R CA -0.046 55.945 56.100 -0.180 0.000 1.085 518 R CB -0.133 30.031 30.300 -0.227 0.000 0.998 518 R HN 0.489 nan 8.270 nan 0.000 0.484 519 Q N 0.208 119.894 119.800 -0.190 0.000 2.002 519 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 519 Q C 1.689 177.615 176.000 -0.123 0.000 0.988 519 Q CA 2.426 58.113 55.803 -0.193 0.000 0.843 519 Q CB 0.049 28.709 28.738 -0.130 0.000 0.908 519 Q HN 0.413 nan 8.270 nan 0.000 0.420 520 S N -0.345 115.312 115.700 -0.072 0.000 2.428 520 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 520 S C 1.719 176.287 174.600 -0.054 0.000 1.014 520 S CA 0.694 58.857 58.200 -0.062 0.000 0.957 520 S CB -0.667 62.506 63.200 -0.045 0.000 0.784 520 S HN 0.513 nan 8.310 nan 0.000 0.499 521 F N 3.182 123.033 119.950 -0.165 0.000 2.134 521 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 521 F C 2.416 178.091 175.800 -0.210 0.000 1.097 521 F CA 0.927 58.824 58.000 -0.172 0.000 1.264 521 F CB -0.794 38.098 39.000 -0.180 0.000 1.001 521 F HN 0.279 nan 8.300 nan 0.000 0.479 522 A N 1.102 123.800 122.820 -0.204 0.000 1.845 522 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 522 A C 2.266 179.619 177.584 -0.385 0.000 1.195 522 A CA 2.026 53.830 52.037 -0.389 0.000 0.616 522 A CB -1.304 17.463 19.000 -0.388 0.000 0.832 522 A HN 0.499 nan 8.150 nan 0.000 0.443 523 L N -0.857 120.215 121.223 -0.251 0.000 2.042 523 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 523 L C 2.651 179.412 176.870 -0.182 0.000 1.076 523 L CA 1.896 56.633 54.840 -0.172 0.000 0.749 523 L CB -0.634 41.357 42.059 -0.113 0.000 0.893 523 L HN 0.585 nan 8.230 nan 0.000 0.432 524 E N -0.184 119.878 120.200 -0.230 0.000 2.021 524 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 524 E C 2.300 178.739 176.600 -0.269 0.000 1.015 524 E CA 1.573 57.836 56.400 -0.228 0.000 0.824 524 E CB 0.010 29.556 29.700 -0.256 0.000 0.762 524 E HN 0.402 nan 8.360 nan 0.000 0.454 525 Q N 0.063 119.578 119.800 -0.476 0.000 2.152 525 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 525 Q C 2.438 178.330 176.000 -0.180 0.000 0.985 525 Q CA 1.242 56.787 55.803 -0.430 0.000 0.863 525 Q CB -0.294 27.997 28.738 -0.745 0.000 0.904 525 Q HN 0.426 nan 8.270 nan 0.000 0.422 526 L N 0.181 121.320 121.223 -0.141 0.000 2.007 526 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 526 L C 2.619 179.577 176.870 0.148 0.000 1.073 526 L CA 1.169 56.062 54.840 0.089 0.000 0.744 526 L CB -0.428 41.686 42.059 0.092 0.000 0.898 526 L HN 0.143 nan 8.230 nan 0.000 0.435 527 K N 0.185 120.610 120.400 0.043 0.000 2.074 527 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 527 K C 2.035 178.658 176.600 0.038 0.000 1.048 527 K CA 1.566 57.877 56.287 0.041 0.000 0.926 527 K CB -0.174 32.323 32.500 -0.004 0.000 0.713 527 K HN 0.313 nan 8.250 nan 0.000 0.444 528 A N 1.235 124.052 122.820 -0.005 0.000 1.842 528 A HA -0.289 4.030 4.320 -0.000 0.000 0.217 528 A C 2.074 179.663 177.584 0.008 0.000 1.206 528 A CA 2.299 54.329 52.037 -0.012 0.000 0.630 528 A CB -0.815 18.157 19.000 -0.047 0.000 0.839 528 A HN 0.364 nan 8.150 nan 0.000 0.447 529 K N -0.747 119.643 120.400 -0.018 0.000 2.044 529 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 529 K C 2.323 178.994 176.600 0.118 0.000 1.049 529 K CA 2.125 58.347 56.287 -0.109 0.000 0.927 529 K CB -0.300 31.850 32.500 -0.583 0.000 0.713 529 K HN 0.618 nan 8.250 nan 0.000 0.443 530 Q N -0.311 119.673 119.800 0.307 0.000 2.077 530 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 530 Q C 2.159 178.234 176.000 0.124 0.000 0.989 530 Q CA 2.107 58.074 55.803 0.273 0.000 0.853 530 Q CB -0.016 28.832 28.738 0.183 0.000 0.907 530 Q HN 0.264 nan 8.270 nan 0.000 0.418 531 R N 0.008 120.555 120.500 0.077 0.000 2.055 531 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 531 R C 2.284 178.607 176.300 0.037 0.000 1.143 531 R CA 1.333 57.459 56.100 0.044 0.000 0.945 531 R CB -0.256 30.059 30.300 0.026 0.000 0.841 531 R HN 0.035 nan 8.270 nan 0.000 0.429 532 K N 0.598 121.013 120.400 0.025 0.000 2.228 532 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 532 K C -0.232 176.383 176.600 0.024 0.000 1.045 532 K CA 1.498 57.793 56.287 0.015 0.000 0.931 532 K CB 0.030 32.528 32.500 -0.004 0.000 0.727 532 K HN -0.000 nan 8.250 nan 0.000 0.458 533 D N -1.414 119.013 120.400 0.044 0.000 2.575 533 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 533 D C -2.084 174.273 176.300 0.096 0.000 1.279 533 D CA -2.383 51.654 54.000 0.063 0.000 0.925 533 D CB 1.868 42.699 40.800 0.051 0.000 1.261 533 D HN -0.150 nan 8.370 nan 0.000 0.567 534 P HA -0.128 nan 4.420 nan 0.000 0.220 534 P C 1.372 178.737 177.300 0.108 0.000 1.148 534 P CA 0.616 63.763 63.100 0.077 0.000 0.803 534 P CB 0.481 32.215 31.700 0.058 0.000 0.782 535 R N -0.751 119.841 120.500 0.153 0.000 2.073 535 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 535 R C 2.240 178.710 176.300 0.284 0.000 1.134 535 R CA 1.308 57.545 56.100 0.228 0.000 0.952 535 R CB -1.089 29.372 30.300 0.269 0.000 0.850 535 R HN 0.015 nan 8.270 nan 0.000 0.433 536 F N 1.035 120.990 119.950 0.009 0.000 2.171 536 F HA -0.236 4.291 4.527 0.000 0.000 0.300 536 F C 2.403 178.127 175.800 -0.128 0.000 1.090 536 F CA 1.480 59.197 58.000 -0.472 0.000 1.293 536 F CB -0.802 37.739 39.000 -0.766 0.000 1.013 536 F HN 0.215 nan 8.300 nan 0.000 0.486 537 C N 0.482 119.771 119.300 -0.018 0.000 2.413 537 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 537 C C 3.121 178.073 174.990 -0.064 0.000 1.228 537 C CA 1.577 60.554 59.018 -0.068 0.000 1.731 537 C CB -1.752 25.999 27.740 0.018 0.000 2.042 537 C HN 0.618 nan 8.230 nan 0.000 0.468 538 A N -0.393 122.435 122.820 0.014 0.000 1.892 538 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 538 A C 2.048 179.642 177.584 0.016 0.000 1.188 538 A CA 2.026 54.078 52.037 0.026 0.000 0.631 538 A CB -1.204 17.837 19.000 0.068 0.000 0.822 538 A HN 0.735 nan 8.150 nan 0.000 0.447 539 F N 0.944 120.830 119.950 -0.106 0.000 2.065 539 F HA -0.236 4.291 4.527 0.000 0.000 0.298 539 F C 2.197 177.889 175.800 -0.179 0.000 1.112 539 F CA 2.427 60.365 58.000 -0.104 0.000 1.212 539 F CB -0.416 38.536 39.000 -0.080 0.000 0.975 539 F HN 0.044 nan 8.300 nan 0.000 0.476 540 V N 0.927 120.736 119.914 -0.176 0.000 2.307 540 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 540 V C 2.336 178.359 176.094 -0.118 0.000 1.045 540 V CA 2.194 64.395 62.300 -0.166 0.000 1.024 540 V CB -1.064 30.636 31.823 -0.206 0.000 0.651 540 V HN 0.436 nan 8.190 nan 0.000 0.449 541 Q N -0.078 119.659 119.800 -0.104 0.000 2.077 541 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 541 Q C 2.359 178.298 176.000 -0.101 0.000 0.989 541 Q CA 1.903 57.665 55.803 -0.067 0.000 0.853 541 Q CB -0.348 28.361 28.738 -0.048 0.000 0.907 541 Q HN 0.644 nan 8.270 nan 0.000 0.418 542 E N 0.328 120.432 120.200 -0.160 0.000 2.208 542 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 542 E C 1.793 178.226 176.600 -0.279 0.000 0.988 542 E CA 0.842 57.129 56.400 -0.188 0.000 0.828 542 E CB 0.098 29.695 29.700 -0.171 0.000 0.763 542 E HN 0.328 nan 8.360 nan 0.000 0.478 543 A N 1.052 123.611 122.820 -0.435 0.000 1.898 543 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 543 A C 1.860 179.304 177.584 -0.233 0.000 1.183 543 A CA 0.998 52.711 52.037 -0.539 0.000 0.622 543 A CB -0.326 18.035 19.000 -1.066 0.000 0.824 543 A HN 0.212 nan 8.150 nan 0.000 0.444 544 E N 0.535 120.725 120.200 -0.017 0.000 2.333 544 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 544 E C 2.053 178.670 176.600 0.028 0.000 1.007 544 E CA 1.134 57.604 56.400 0.118 0.000 0.845 544 E CB -0.113 29.653 29.700 0.110 0.000 0.766 544 E HN 0.807 nan 8.360 nan 0.000 0.507 545 S N 0.254 115.933 115.700 -0.035 0.000 2.470 545 S HA 0.026 4.495 4.470 -0.000 0.000 0.225 545 S C 0.962 175.539 174.600 -0.039 0.000 1.006 545 S CA -0.177 58.002 58.200 -0.035 0.000 0.934 545 S CB 0.034 63.203 63.200 -0.050 0.000 0.778 545 S HN 0.037 nan 8.310 nan 0.000 0.517 546 R N 2.630 123.091 120.500 -0.064 0.000 2.570 546 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 546 R C -1.365 174.921 176.300 -0.024 0.000 1.039 546 R CA -1.026 55.038 56.100 -0.060 0.000 1.065 546 R CB -0.144 30.095 30.300 -0.102 0.000 0.964 546 R HN 0.270 nan 8.270 nan 0.000 0.428 547 P HA -0.234 nan 4.420 nan 0.000 0.216 547 P C 0.641 177.945 177.300 0.006 0.000 1.154 547 P CA 1.461 64.558 63.100 -0.004 0.000 0.865 547 P CB 0.042 31.737 31.700 -0.007 0.000 0.789 548 R N -0.882 119.620 120.500 0.002 0.000 2.276 548 R HA -0.136 4.203 4.340 -0.000 0.000 0.243 548 R C 2.170 178.496 176.300 0.044 0.000 1.161 548 R CA 1.257 57.367 56.100 0.017 0.000 1.007 548 R CB -0.973 29.333 30.300 0.009 0.000 0.867 548 R HN 0.283 nan 8.270 nan 0.000 0.472 549 C N 0.030 119.363 119.300 0.056 0.000 2.500 549 C HA 0.080 4.540 4.460 -0.000 0.000 0.273 549 C C 0.601 175.626 174.990 0.059 0.000 1.428 549 C CA -0.247 58.826 59.018 0.091 0.000 1.766 549 C CB -0.934 26.877 27.740 0.118 0.000 1.817 549 C HN 0.525 nan 8.230 nan 0.000 0.543 550 R N 0.050 120.573 120.500 0.038 0.000 3.109 550 R HA -0.275 4.065 4.340 -0.000 0.000 0.241 550 R C 0.758 177.075 176.300 0.028 0.000 0.882 550 R CA 0.553 56.671 56.100 0.028 0.000 0.604 550 R CB -1.654 28.663 30.300 0.027 0.000 1.040 550 R HN 0.615 nan 8.270 nan 0.000 0.480 551 R N -2.091 118.425 120.500 0.028 0.000 3.995 551 R HA -0.247 4.093 4.340 -0.000 0.000 0.445 551 R C -0.085 176.230 176.300 0.025 0.000 0.997 551 R CA 1.760 57.874 56.100 0.023 0.000 1.513 551 R CB -0.777 29.533 30.300 0.016 0.000 2.145 551 R HN 0.289 nan 8.270 nan 0.000 0.533 552 L N 1.507 122.748 121.223 0.030 0.000 2.461 552 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 552 L C 1.001 177.887 176.870 0.026 0.000 1.197 552 L CA 1.215 56.069 54.840 0.024 0.000 0.836 552 L CB 0.642 42.715 42.059 0.023 0.000 1.105 552 L HN 0.116 nan 8.230 nan 0.000 0.477 553 Q N 0.428 120.229 119.800 0.003 0.000 2.194 553 Q HA 0.229 4.569 4.340 -0.000 0.000 0.245 553 Q C 0.759 176.702 176.000 -0.095 0.000 0.993 553 Q CA -0.929 54.865 55.803 -0.015 0.000 0.930 553 Q CB 1.409 30.140 28.738 -0.010 0.000 1.238 553 Q HN 0.467 nan 8.270 nan 0.000 0.486 554 L N 1.934 123.049 121.223 -0.181 0.000 2.042 554 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 554 L C 2.123 178.906 176.870 -0.146 0.000 1.076 554 L CA 2.011 56.648 54.840 -0.339 0.000 0.749 554 L CB -0.402 41.438 42.059 -0.365 0.000 0.893 554 L HN 0.639 nan 8.230 nan 0.000 0.432 555 K N -1.700 118.653 120.400 -0.078 0.000 2.209 555 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 555 K C 1.220 177.802 176.600 -0.030 0.000 1.048 555 K CA 1.591 57.851 56.287 -0.044 0.000 0.940 555 K CB -0.542 31.940 32.500 -0.030 0.000 0.729 555 K HN 0.363 nan 8.250 nan 0.000 0.451 556 D N 0.977 121.358 120.400 -0.031 0.000 2.194 556 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 556 D C 1.993 178.294 176.300 0.002 0.000 0.964 556 D CA 0.960 54.954 54.000 -0.010 0.000 0.846 556 D CB -0.061 40.736 40.800 -0.005 0.000 0.962 556 D HN 0.270 nan 8.370 nan 0.000 0.490 557 M N 0.293 119.881 119.600 -0.019 0.000 2.123 557 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 557 M C 2.265 178.610 176.300 0.076 0.000 1.069 557 M CA 0.961 56.265 55.300 0.008 0.000 1.133 557 M CB 0.026 32.598 32.600 -0.047 0.000 1.356 557 M HN -0.068 nan 8.290 nan 0.000 0.415 558 I N 0.451 121.073 120.570 0.087 0.000 2.208 558 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 558 I C -0.632 175.596 176.117 0.184 0.000 1.097 558 I CA 1.493 62.900 61.300 0.177 0.000 1.363 558 I CB -2.291 35.749 38.000 0.067 0.000 1.051 558 I HN 0.216 nan 8.210 nan 0.000 0.413 559 P HA -0.024 nan 4.420 nan 0.000 0.233 559 P C 1.551 178.919 177.300 0.112 0.000 1.167 559 P CA 0.920 64.072 63.100 0.087 0.000 0.770 559 P CB -0.270 31.451 31.700 0.036 0.000 0.837 560 T N 0.365 114.991 114.554 0.119 0.000 2.714 560 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 560 T C 1.718 176.526 174.700 0.180 0.000 1.036 560 T CA 2.194 64.372 62.100 0.130 0.000 1.148 560 T CB -0.457 68.483 68.868 0.120 0.000 0.856 560 T HN 0.255 nan 8.240 nan 0.000 0.462 561 E N 0.386 120.727 120.200 0.235 0.000 2.028 561 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 561 E C 2.108 178.805 176.600 0.162 0.000 0.984 561 E CA 1.168 57.714 56.400 0.242 0.000 0.800 561 E CB -0.500 29.327 29.700 0.211 0.000 0.758 561 E HN 0.377 nan 8.360 nan 0.000 0.448 562 M N 0.537 120.234 119.600 0.161 0.000 2.151 562 M HA -0.313 4.167 4.480 -0.000 0.000 0.256 562 M C 2.131 178.457 176.300 0.044 0.000 1.072 562 M CA 2.195 57.553 55.300 0.097 0.000 1.090 562 M CB -0.498 32.144 32.600 0.071 0.000 1.294 562 M HN 0.168 nan 8.290 nan 0.000 0.415 563 Q N -0.687 119.128 119.800 0.026 0.000 2.062 563 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 563 Q C 2.190 178.136 176.000 -0.090 0.000 0.996 563 Q CA 2.726 58.518 55.803 -0.019 0.000 0.859 563 Q CB -0.423 28.307 28.738 -0.013 0.000 0.920 563 Q HN 0.435 nan 8.270 nan 0.000 0.415 564 R N 0.282 120.685 120.500 -0.162 0.000 2.115 564 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 564 R C 1.889 177.978 176.300 -0.352 0.000 1.133 564 R CA 1.557 57.426 56.100 -0.385 0.000 0.935 564 R CB -1.002 28.898 30.300 -0.668 0.000 0.853 564 R HN 0.288 nan 8.270 nan 0.000 0.433 565 L N 0.488 121.686 121.223 -0.042 0.000 2.081 565 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 565 L C 2.269 179.207 176.870 0.114 0.000 1.080 565 L CA 2.553 57.505 54.840 0.187 0.000 0.754 565 L CB -1.073 41.121 42.059 0.225 0.000 0.893 565 L HN 0.636 nan 8.230 nan 0.000 0.433 566 T N -4.902 109.665 114.554 0.021 0.000 2.985 566 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 566 T C 1.847 176.534 174.700 -0.021 0.000 1.076 566 T CA 0.538 62.647 62.100 0.014 0.000 1.135 566 T CB -0.212 68.657 68.868 0.003 0.000 0.890 566 T HN 0.163 nan 8.240 nan 0.000 0.480 567 K N -0.101 120.233 120.400 -0.110 0.000 2.432 567 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 567 K C 1.578 178.138 176.600 -0.067 0.000 1.038 567 K CA 0.325 56.542 56.287 -0.117 0.000 0.986 567 K CB -0.232 32.162 32.500 -0.177 0.000 0.782 567 K HN 0.446 nan 8.250 nan 0.000 0.485 568 Y N 0.987 121.311 120.300 0.040 0.000 2.145 568 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 568 Y C -0.672 175.190 175.900 -0.062 0.000 1.145 568 Y CA 0.790 58.897 58.100 0.010 0.000 1.148 568 Y CB -1.628 36.820 38.460 -0.021 0.000 0.981 568 Y HN 0.104 nan 8.280 nan 0.000 0.507 569 P HA -0.169 nan 4.420 nan 0.000 0.214 569 P C 1.634 178.942 177.300 0.014 0.000 1.163 569 P CA 1.312 64.411 63.100 -0.000 0.000 0.883 569 P CB -0.004 31.693 31.700 -0.004 0.000 0.788 570 L N -1.151 120.084 121.223 0.021 0.000 1.997 570 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 570 L C 2.474 179.363 176.870 0.033 0.000 1.074 570 L CA 1.866 56.717 54.840 0.019 0.000 0.763 570 L CB -1.951 40.115 42.059 0.012 0.000 0.890 570 L HN 0.005 nan 8.230 nan 0.000 0.434 571 L N -1.716 119.543 121.223 0.060 0.000 1.994 571 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 571 L C 2.495 179.410 176.870 0.074 0.000 1.071 571 L CA 1.002 55.892 54.840 0.085 0.000 0.745 571 L CB -0.466 41.683 42.059 0.150 0.000 0.892 571 L HN 0.253 nan 8.230 nan 0.000 0.431 572 L N -0.667 120.594 121.223 0.064 0.000 2.027 572 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 572 L C 2.558 179.433 176.870 0.009 0.000 1.074 572 L CA 1.520 56.377 54.840 0.028 0.000 0.745 572 L CB -0.873 41.166 42.059 -0.032 0.000 0.898 572 L HN 0.182 nan 8.230 nan 0.000 0.433 573 Q N -1.042 118.757 119.800 -0.001 0.000 2.047 573 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 573 Q C 2.562 178.565 176.000 0.005 0.000 1.005 573 Q CA 2.526 58.326 55.803 -0.004 0.000 0.866 573 Q CB -0.496 28.240 28.738 -0.003 0.000 0.938 573 Q HN 0.435 nan 8.270 nan 0.000 0.414 574 S N -0.330 115.379 115.700 0.014 0.000 2.370 574 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 574 S C 1.806 176.418 174.600 0.018 0.000 1.033 574 S CA 1.060 59.269 58.200 0.016 0.000 1.011 574 S CB -0.206 63.006 63.200 0.020 0.000 0.852 574 S HN 0.317 nan 8.310 nan 0.000 0.457 575 I N 0.962 121.547 120.570 0.026 0.000 2.394 575 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 575 I C 2.466 178.593 176.117 0.018 0.000 1.136 575 I CA 0.994 62.310 61.300 0.027 0.000 1.425 575 I CB -0.557 37.468 38.000 0.041 0.000 1.079 575 I HN 0.405 nan 8.210 nan 0.000 0.425 576 G N 0.500 109.307 108.800 0.012 0.000 2.424 576 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.214 576 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.214 576 G C 1.462 176.364 174.900 0.004 0.000 1.202 576 G CA 0.607 45.710 45.100 0.005 0.000 0.793 576 G HN 0.529 nan 8.290 nan 0.000 0.534 577 Q N 0.080 119.882 119.800 0.003 0.000 2.515 577 Q HA -0.008 4.332 4.340 -0.000 0.000 0.215 577 Q C 0.934 176.936 176.000 0.004 0.000 0.983 577 Q CA 0.939 56.743 55.803 0.002 0.000 0.905 577 Q CB -0.230 28.509 28.738 0.001 0.000 0.961 577 Q HN 0.399 nan 8.270 nan 0.000 0.503 578 N N 0.626 119.330 118.700 0.006 0.000 2.273 578 N HA 0.093 4.833 4.740 -0.000 0.000 0.231 578 N C -0.880 174.634 175.510 0.007 0.000 1.134 578 N CA 0.112 53.166 53.050 0.007 0.000 0.856 578 N CB 1.078 39.571 38.487 0.009 0.000 1.068 578 N HN 0.073 nan 8.380 nan 0.000 0.510 579 T N 1.706 116.263 114.554 0.006 0.000 2.821 579 T HA 0.050 4.400 4.350 -0.000 0.000 0.307 579 T C 1.307 176.009 174.700 0.004 0.000 1.034 579 T CA -0.633 61.470 62.100 0.006 0.000 0.953 579 T CB 1.601 70.473 68.868 0.007 0.000 0.968 579 T HN 0.222 nan 8.240 nan 0.000 0.462 580 E N 2.605 122.807 120.200 0.003 0.000 2.037 580 E HA -0.214 4.136 4.350 -0.000 0.000 0.214 580 E C 0.792 177.393 176.600 0.002 0.000 1.041 580 E CA 1.290 57.691 56.400 0.002 0.000 0.872 580 E CB -0.526 29.175 29.700 0.002 0.000 0.785 580 E HN 0.550 nan 8.360 nan 0.000 0.476 581 E N 3.023 123.224 120.200 0.002 0.000 2.406 581 E HA 0.004 4.354 4.350 -0.000 0.000 0.258 581 E C -1.559 175.042 176.600 0.001 0.000 1.043 581 E CA -1.643 54.758 56.400 0.002 0.000 0.929 581 E CB 0.797 30.498 29.700 0.002 0.000 0.969 581 E HN -0.019 nan 8.360 nan 0.000 0.462 582 P HA -0.259 nan 4.420 nan 0.000 0.212 582 P C 1.337 178.636 177.300 -0.001 0.000 1.174 582 P CA 2.723 65.822 63.100 -0.001 0.000 0.934 582 P CB -0.490 31.209 31.700 -0.001 0.000 0.791 583 T N -2.536 112.018 114.554 -0.001 0.000 2.803 583 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 583 T C 1.852 176.552 174.700 0.000 0.000 1.052 583 T CA 1.758 63.858 62.100 -0.001 0.000 1.136 583 T CB -0.842 68.026 68.868 -0.001 0.000 0.864 583 T HN 0.129 nan 8.240 nan 0.000 0.467 584 E N 1.753 121.954 120.200 0.002 0.000 2.007 584 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 584 E C 2.477 179.080 176.600 0.004 0.000 0.999 584 E CA 1.392 57.795 56.400 0.004 0.000 0.811 584 E CB -0.477 29.227 29.700 0.006 0.000 0.762 584 E HN 0.546 nan 8.360 nan 0.000 0.450 585 R N 0.370 120.872 120.500 0.003 0.000 2.153 585 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 585 R C 2.300 178.598 176.300 -0.003 0.000 1.158 585 R CA 2.088 58.189 56.100 0.001 0.000 0.975 585 R CB -0.318 29.982 30.300 -0.000 0.000 0.871 585 R HN 0.394 nan 8.270 nan 0.000 0.450 586 E N 0.389 120.587 120.200 -0.003 0.000 2.005 586 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 586 E C 1.690 178.286 176.600 -0.007 0.000 1.010 586 E CA 1.917 58.314 56.400 -0.006 0.000 0.825 586 E CB 0.070 29.767 29.700 -0.005 0.000 0.769 586 E HN 0.258 nan 8.360 nan 0.000 0.456 587 K N -0.003 120.395 120.400 -0.003 0.000 2.030 587 K HA -0.265 4.055 4.320 -0.000 0.000 0.222 587 K C 2.239 178.839 176.600 -0.001 0.000 1.056 587 K CA 2.150 58.437 56.287 -0.000 0.000 0.957 587 K CB -0.900 31.604 32.500 0.006 0.000 0.727 587 K HN 0.129 nan 8.250 nan 0.000 0.452 588 V N 1.586 121.501 119.914 0.003 0.000 2.252 588 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 588 V C 2.356 178.439 176.094 -0.018 0.000 1.056 588 V CA 1.990 64.291 62.300 0.003 0.000 1.022 588 V CB -0.560 31.269 31.823 0.010 0.000 0.641 588 V HN 0.393 nan 8.190 nan 0.000 0.445 589 E N -0.506 119.683 120.200 -0.018 0.000 2.049 589 E HA -0.300 4.050 4.350 -0.000 0.000 0.198 589 E C 2.147 178.722 176.600 -0.041 0.000 1.007 589 E CA 1.826 58.209 56.400 -0.028 0.000 0.809 589 E CB -0.291 29.396 29.700 -0.020 0.000 0.749 589 E HN 0.418 nan 8.360 nan 0.000 0.450 590 L N 0.984 122.188 121.223 -0.032 0.000 1.990 590 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 590 L C 2.212 179.046 176.870 -0.059 0.000 1.072 590 L CA 2.384 57.202 54.840 -0.037 0.000 0.755 590 L CB -0.998 41.047 42.059 -0.023 0.000 0.889 590 L HN 0.094 nan 8.230 nan 0.000 0.432 591 A N -0.282 122.504 122.820 -0.056 0.000 1.884 591 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 591 A C 2.490 179.936 177.584 -0.229 0.000 1.197 591 A CA 2.804 54.784 52.037 -0.095 0.000 0.637 591 A CB -1.490 17.492 19.000 -0.030 0.000 0.827 591 A HN 0.683 nan 8.150 nan 0.000 0.450 592 A N -0.897 121.816 122.820 -0.178 0.000 1.908 592 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 592 A C 1.920 179.409 177.584 -0.159 0.000 1.181 592 A CA 2.305 54.228 52.037 -0.190 0.000 0.627 592 A CB -0.575 18.364 19.000 -0.103 0.000 0.818 592 A HN 0.523 nan 8.150 nan 0.000 0.445 593 E N 0.171 120.305 120.200 -0.109 0.000 2.086 593 E HA -0.230 4.120 4.350 -0.000 0.000 0.205 593 E C 2.015 178.559 176.600 -0.093 0.000 1.027 593 E CA 2.019 58.370 56.400 -0.082 0.000 0.830 593 E CB -0.927 28.738 29.700 -0.059 0.000 0.751 593 E HN 0.689 nan 8.360 nan 0.000 0.456 594 C N -0.607 118.619 119.300 -0.123 0.000 2.453 594 C HA -0.088 4.371 4.460 -0.000 0.000 0.277 594 C C 2.901 177.800 174.990 -0.152 0.000 1.262 594 C CA 0.499 59.453 59.018 -0.106 0.000 1.718 594 C CB -1.296 26.398 27.740 -0.077 0.000 2.031 594 C HN 0.535 nan 8.230 nan 0.000 0.480 595 C N 0.835 119.914 119.300 -0.370 0.000 2.410 595 C HA -0.121 4.339 4.460 -0.000 0.000 0.281 595 C C 2.852 177.787 174.990 -0.091 0.000 1.318 595 C CA 0.842 59.642 59.018 -0.365 0.000 1.776 595 C CB -1.597 25.766 27.740 -0.630 0.000 1.942 595 C HN 0.588 nan 8.230 nan 0.000 0.508 596 R N 0.874 121.329 120.500 -0.074 0.000 2.075 596 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 596 R C 2.232 178.567 176.300 0.057 0.000 1.114 596 R CA 1.228 57.328 56.100 -0.001 0.000 0.972 596 R CB -0.231 30.057 30.300 -0.020 0.000 0.869 596 R HN 0.665 nan 8.270 nan 0.000 0.437 597 E N 0.629 120.849 120.200 0.032 0.000 2.085 597 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 597 E C 2.020 178.719 176.600 0.166 0.000 0.994 597 E CA 1.128 57.575 56.400 0.079 0.000 0.801 597 E CB -0.147 29.570 29.700 0.028 0.000 0.743 597 E HN 0.323 nan 8.360 nan 0.000 0.453 598 I N 0.706 121.356 120.570 0.133 0.000 2.113 598 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 598 I C 2.475 178.727 176.117 0.225 0.000 1.070 598 I CA 0.642 62.062 61.300 0.199 0.000 1.332 598 I CB -0.191 37.955 38.000 0.244 0.000 1.044 598 I HN 0.139 nan 8.210 nan 0.000 0.402 599 L N 0.591 121.924 121.223 0.184 0.000 2.021 599 L HA -0.336 4.004 4.340 -0.000 0.000 0.215 599 L C 2.647 179.595 176.870 0.129 0.000 1.074 599 L CA 2.053 56.983 54.840 0.150 0.000 0.760 599 L CB -1.140 40.989 42.059 0.117 0.000 0.889 599 L HN 0.345 nan 8.230 nan 0.000 0.433 600 H N -1.426 117.688 119.070 0.075 0.000 2.267 600 H HA -0.235 4.321 4.556 -0.000 0.000 0.297 600 H C 2.288 177.657 175.328 0.069 0.000 1.080 600 H CA 2.176 58.258 56.048 0.056 0.000 1.278 600 H CB -0.308 29.484 29.762 0.049 0.000 1.365 600 H HN 0.576 nan 8.280 nan 0.000 0.489 601 H N 0.621 119.770 119.070 0.133 0.000 2.319 601 H HA -0.115 4.440 4.556 -0.000 0.000 0.297 601 H C 2.407 177.728 175.328 -0.011 0.000 1.097 601 H CA 1.915 58.005 56.048 0.069 0.000 1.285 601 H CB -0.143 29.673 29.762 0.091 0.000 1.368 601 H HN 0.206 nan 8.280 nan 0.000 0.495 602 V N 2.043 121.970 119.914 0.022 0.000 2.219 602 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 602 V C 2.522 178.536 176.094 -0.132 0.000 1.053 602 V CA 2.126 64.399 62.300 -0.045 0.000 1.009 602 V CB -0.711 31.149 31.823 0.062 0.000 0.636 602 V HN 0.509 nan 8.190 nan 0.000 0.445 603 N N -0.249 118.384 118.700 -0.112 0.000 2.096 603 N HA -0.273 4.467 4.740 -0.000 0.000 0.195 603 N C 1.865 177.265 175.510 -0.184 0.000 1.017 603 N CA 2.205 55.173 53.050 -0.136 0.000 0.870 603 N CB -0.423 37.974 38.487 -0.150 0.000 1.024 603 N HN 0.649 nan 8.380 nan 0.000 0.434 604 Q N 0.869 120.512 119.800 -0.262 0.000 1.942 604 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 604 Q C 1.933 177.808 176.000 -0.210 0.000 0.987 604 Q CA 2.290 57.947 55.803 -0.243 0.000 0.844 604 Q CB -0.888 27.689 28.738 -0.268 0.000 0.911 604 Q HN 0.300 nan 8.270 nan 0.000 0.423 605 A N -0.138 122.515 122.820 -0.278 0.000 2.042 605 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 605 A C 2.287 179.772 177.584 -0.165 0.000 1.167 605 A CA 1.816 53.706 52.037 -0.245 0.000 0.649 605 A CB -1.019 17.781 19.000 -0.333 0.000 0.809 605 A HN 0.311 nan 8.150 nan 0.000 0.457 606 V N -0.099 119.727 119.914 -0.147 0.000 2.223 606 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 606 V C 2.653 178.683 176.094 -0.107 0.000 1.045 606 V CA 2.202 64.434 62.300 -0.112 0.000 1.000 606 V CB -0.702 31.067 31.823 -0.089 0.000 0.635 606 V HN 0.690 nan 8.190 nan 0.000 0.445 607 R N -0.110 120.326 120.500 -0.107 0.000 2.139 607 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 607 R C 1.955 178.199 176.300 -0.094 0.000 1.145 607 R CA 1.997 58.041 56.100 -0.093 0.000 0.976 607 R CB -0.511 29.735 30.300 -0.089 0.000 0.866 607 R HN 0.604 nan 8.270 nan 0.000 0.449 608 D N 0.370 120.707 120.400 -0.105 0.000 2.097 608 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 608 D C 1.779 178.020 176.300 -0.099 0.000 0.989 608 D CA 1.243 55.185 54.000 -0.096 0.000 0.827 608 D CB -0.154 40.585 40.800 -0.100 0.000 0.966 608 D HN 0.210 nan 8.370 nan 0.000 0.456 609 M N 1.329 120.863 119.600 -0.111 0.000 2.132 609 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 609 M C 1.731 177.964 176.300 -0.112 0.000 1.065 609 M CA 1.451 56.678 55.300 -0.122 0.000 1.122 609 M CB -0.232 32.287 32.600 -0.136 0.000 1.365 609 M HN -0.084 nan 8.290 nan 0.000 0.411 610 E N -0.267 119.875 120.200 -0.097 0.000 2.077 610 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 610 E C 1.615 178.158 176.600 -0.095 0.000 0.989 610 E CA 1.407 57.757 56.400 -0.083 0.000 0.800 610 E CB -0.260 29.397 29.700 -0.071 0.000 0.746 610 E HN 0.547 nan 8.360 nan 0.000 0.452 611 D N 0.737 121.080 120.400 -0.095 0.000 2.097 611 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 611 D C 1.934 178.163 176.300 -0.119 0.000 0.984 611 D CA 0.440 54.379 54.000 -0.102 0.000 0.826 611 D CB -0.287 40.467 40.800 -0.078 0.000 0.973 611 D HN 0.026 nan 8.370 nan 0.000 0.460 612 L N 0.952 122.111 121.223 -0.107 0.000 1.956 612 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 612 L C 2.173 178.969 176.870 -0.123 0.000 1.073 612 L CA 1.657 56.434 54.840 -0.105 0.000 0.762 612 L CB -0.967 41.031 42.059 -0.101 0.000 0.889 612 L HN 0.051 nan 8.230 nan 0.000 0.433 613 L N -0.861 120.285 121.223 -0.127 0.000 2.129 613 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 613 L C 2.776 179.554 176.870 -0.152 0.000 1.087 613 L CA 1.613 56.382 54.840 -0.119 0.000 0.757 613 L CB -0.702 41.304 42.059 -0.089 0.000 0.896 613 L HN 0.363 nan 8.230 nan 0.000 0.434 614 R N 0.763 121.133 120.500 -0.216 0.000 2.061 614 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 614 R C 2.399 178.357 176.300 -0.569 0.000 1.140 614 R CA 1.418 57.271 56.100 -0.412 0.000 0.940 614 R CB -0.252 29.796 30.300 -0.420 0.000 0.839 614 R HN 0.253 nan 8.270 nan 0.000 0.429 615 L N 0.895 121.899 121.223 -0.366 0.000 2.131 615 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 615 L C 2.540 179.355 176.870 -0.091 0.000 1.092 615 L CA 1.324 56.034 54.840 -0.217 0.000 0.759 615 L CB -0.423 41.581 42.059 -0.091 0.000 0.903 615 L HN 0.169 nan 8.230 nan 0.000 0.435 616 K N 0.687 121.029 120.400 -0.097 0.000 2.097 616 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 616 K C 1.638 178.234 176.600 -0.007 0.000 1.049 616 K CA 1.931 58.192 56.287 -0.044 0.000 0.933 616 K CB -0.221 32.243 32.500 -0.061 0.000 0.717 616 K HN 0.292 nan 8.250 nan 0.000 0.442 617 D N -1.282 119.103 120.400 -0.025 0.000 2.077 617 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 617 D C 1.573 177.993 176.300 0.200 0.000 0.986 617 D CA 1.221 55.258 54.000 0.061 0.000 0.829 617 D CB -0.125 40.700 40.800 0.042 0.000 0.983 617 D HN 0.211 nan 8.370 nan 0.000 0.453 618 Y N 0.444 120.738 120.300 -0.011 0.000 2.151 618 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 618 Y C 2.488 178.384 175.900 -0.006 0.000 1.166 618 Y CA 1.135 59.228 58.100 -0.011 0.000 1.163 618 Y CB -1.394 37.063 38.460 -0.005 0.000 0.974 618 Y HN 0.180 nan 8.280 nan 0.000 0.511 619 Q N 0.604 120.504 119.800 0.166 0.000 2.170 619 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 619 Q C 2.223 178.263 176.000 0.066 0.000 0.976 619 Q CA 1.531 57.388 55.803 0.090 0.000 0.858 619 Q CB -0.237 28.536 28.738 0.058 0.000 0.907 619 Q HN 0.319 nan 8.270 nan 0.000 0.433 620 R N -0.816 119.724 120.500 0.067 0.000 2.148 620 R HA 0.055 4.395 4.340 -0.000 0.000 0.223 620 R C 1.595 177.922 176.300 0.046 0.000 1.088 620 R CA 1.091 57.221 56.100 0.050 0.000 0.985 620 R CB 0.149 30.477 30.300 0.046 0.000 0.880 620 R HN 0.163 nan 8.270 nan 0.000 0.451 621 R N -0.500 120.034 120.500 0.056 0.000 2.362 621 R HA 0.121 4.461 4.340 -0.000 0.000 0.227 621 R C -0.380 175.922 176.300 0.004 0.000 0.905 621 R CA -0.337 55.779 56.100 0.026 0.000 1.067 621 R CB 0.373 30.685 30.300 0.020 0.000 1.078 621 R HN -0.048 nan 8.270 nan 0.000 0.516 622 L N 2.146 123.381 121.223 0.019 0.000 2.462 622 L HA -0.007 4.333 4.340 -0.000 0.000 0.272 622 L C 0.049 176.927 176.870 0.013 0.000 1.166 622 L CA 0.614 55.459 54.840 0.008 0.000 0.880 622 L CB 0.355 42.429 42.059 0.025 0.000 1.142 622 L HN -0.074 nan 8.230 nan 0.000 0.473 623 D N 3.505 123.906 120.400 0.002 0.000 2.347 623 D HA 0.204 4.844 4.640 -0.000 0.000 0.235 623 D C 0.503 176.824 176.300 0.035 0.000 1.149 623 D CA -0.393 53.620 54.000 0.021 0.000 0.850 623 D CB 1.015 41.820 40.800 0.008 0.000 1.061 623 D HN 0.355 nan 8.370 nan 0.000 0.487 624 L N 2.245 123.505 121.223 0.061 0.000 2.585 624 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 624 L C 2.054 178.997 176.870 0.121 0.000 1.113 624 L CA 0.194 55.080 54.840 0.077 0.000 0.876 624 L CB -1.221 40.878 42.059 0.066 0.000 1.072 624 L HN 0.285 nan 8.230 nan 0.000 0.468 625 S N -0.363 115.433 115.700 0.161 0.000 2.383 625 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 625 S C 1.834 176.528 174.600 0.157 0.000 1.030 625 S CA 1.557 59.851 58.200 0.156 0.000 1.002 625 S CB -0.897 62.393 63.200 0.150 0.000 0.829 625 S HN 0.599 nan 8.310 nan 0.000 0.467 626 H N 0.885 119.974 119.070 0.031 0.000 2.462 626 H HA 0.293 4.849 4.556 -0.000 0.000 0.292 626 H C 1.704 177.057 175.328 0.042 0.000 1.049 626 H CA 0.957 57.025 56.048 0.033 0.000 1.334 626 H CB -0.389 29.394 29.762 0.035 0.000 1.404 626 H HN 0.284 nan 8.280 nan 0.000 0.544 627 L N 0.112 121.438 121.223 0.172 0.000 2.156 627 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 627 L C 1.885 178.809 176.870 0.089 0.000 1.095 627 L CA 1.117 56.034 54.840 0.129 0.000 0.770 627 L CB -0.193 41.951 42.059 0.142 0.000 0.914 627 L HN 0.115 nan 8.230 nan 0.000 0.439 628 R N 0.569 121.113 120.500 0.073 0.000 2.366 628 R HA -0.106 4.234 4.340 -0.000 0.000 0.201 628 R C 0.978 177.292 176.300 0.024 0.000 1.057 628 R CA 0.677 56.803 56.100 0.043 0.000 1.086 628 R CB -0.272 30.049 30.300 0.036 0.000 0.914 628 R HN 0.688 nan 8.270 nan 0.000 0.476 629 Q N -2.712 117.104 119.800 0.026 0.000 1.891 629 Q HA 0.073 4.413 4.340 -0.000 0.000 0.206 629 Q C 0.367 176.374 176.000 0.013 0.000 0.710 629 Q CA -0.037 55.771 55.803 0.008 0.000 0.840 629 Q CB -0.047 28.680 28.738 -0.019 0.000 1.211 629 Q HN 0.025 nan 8.270 nan 0.000 0.424 636 S N -0.484 115.161 115.700 -0.092 0.000 2.507 636 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 636 S C 1.359 175.852 174.600 -0.178 0.000 0.988 636 S CA 1.401 59.548 58.200 -0.088 0.000 0.944 636 S CB 0.076 63.239 63.200 -0.061 0.000 0.762 636 S HN 0.354 nan 8.310 nan 0.000 0.526 637 E N 0.963 120.927 120.200 -0.393 0.000 2.347 637 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 637 E C -0.606 175.642 176.600 -0.586 0.000 1.008 637 E CA 0.493 56.554 56.400 -0.564 0.000 0.852 637 E CB -0.157 29.070 29.700 -0.789 0.000 0.783 637 E HN 0.698 nan 8.360 nan 0.000 0.505 638 F N -0.110 119.840 119.950 0.000 0.000 2.371 638 F HA 0.419 4.946 4.527 -0.000 0.000 0.343 638 F C 1.085 176.892 175.800 0.011 0.000 1.150 638 F CA -0.717 57.285 58.000 0.004 0.000 1.220 638 F CB 0.772 39.771 39.000 -0.001 0.000 1.475 638 F HN -0.203 nan 8.300 nan 0.000 0.521 639 K N 1.668 122.134 120.400 0.110 0.000 2.044 639 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 639 K C 1.394 178.039 176.600 0.075 0.000 1.045 639 K CA 1.508 57.837 56.287 0.069 0.000 0.951 639 K CB 0.139 32.653 32.500 0.023 0.000 0.738 639 K HN 0.554 nan 8.250 nan 0.000 0.443 640 N N -0.563 118.179 118.700 0.069 0.000 2.962 640 N HA -0.222 4.518 4.740 -0.000 0.000 0.206 640 N C -0.322 175.239 175.510 0.085 0.000 0.907 640 N CA 1.087 54.175 53.050 0.064 0.000 1.029 640 N CB -1.947 36.564 38.487 0.041 0.000 1.009 640 N HN 0.160 nan 8.380 nan 0.000 0.587 641 L N 2.218 123.515 121.223 0.125 0.000 2.601 641 L HA 0.338 4.678 4.340 -0.000 0.000 0.277 641 L C -0.215 176.707 176.870 0.087 0.000 1.219 641 L CA 0.799 55.725 54.840 0.143 0.000 0.915 641 L CB 0.256 42.407 42.059 0.152 0.000 1.160 641 L HN 0.269 nan 8.230 nan 0.000 0.494 642 D N 5.099 125.547 120.400 0.081 0.000 2.629 642 D HA 0.268 4.908 4.640 -0.000 0.000 0.250 642 D C 0.213 176.542 176.300 0.048 0.000 1.126 642 D CA -0.333 53.701 54.000 0.055 0.000 0.852 642 D CB 1.338 42.166 40.800 0.045 0.000 1.335 642 D HN 0.660 nan 8.370 nan 0.000 0.518 643 I N 1.024 121.618 120.570 0.040 0.000 3.856 643 I HA 0.183 4.353 4.170 -0.000 0.000 0.330 643 I C 1.139 177.268 176.117 0.020 0.000 1.546 643 I CA -0.362 60.959 61.300 0.034 0.000 1.132 643 I CB 0.373 38.398 38.000 0.042 0.000 1.157 643 I HN 0.142 nan 8.210 nan 0.000 0.440 644 T N -1.881 112.681 114.554 0.013 0.000 3.009 644 T HA 0.121 4.471 4.350 -0.000 0.000 0.258 644 T C 1.524 176.216 174.700 -0.014 0.000 1.063 644 T CA 0.640 62.736 62.100 -0.006 0.000 1.139 644 T CB -0.155 68.708 68.868 -0.008 0.000 0.890 644 T HN 0.338 nan 8.240 nan 0.000 0.471 645 K N 0.629 121.028 120.400 -0.002 0.000 2.387 645 K HA 0.280 4.600 4.320 -0.000 0.000 0.198 645 K C 0.270 176.870 176.600 -0.001 0.000 1.022 645 K CA -0.082 56.202 56.287 -0.005 0.000 1.128 645 K CB 0.384 32.885 32.500 0.001 0.000 0.853 645 K HN 0.343 nan 8.250 nan 0.000 0.523 646 K N 0.816 121.218 120.400 0.003 0.000 2.090 646 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 646 K C -0.333 176.266 176.600 -0.002 0.000 0.995 646 K CA -0.726 55.565 56.287 0.008 0.000 0.914 646 K CB 0.731 33.242 32.500 0.018 0.000 1.057 646 K HN -0.301 nan 8.250 nan 0.000 0.462 647 K N 2.013 122.414 120.400 0.002 0.000 2.211 647 K HA 0.210 4.530 4.320 -0.000 0.000 0.275 647 K C -0.628 175.974 176.600 0.004 0.000 1.024 647 K CA -0.723 55.561 56.287 -0.005 0.000 0.887 647 K CB 0.819 33.317 32.500 -0.004 0.000 1.084 647 K HN 0.324 nan 8.250 nan 0.000 0.463 648 L N 5.248 126.468 121.223 -0.005 0.000 2.328 648 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 648 L C 0.777 177.656 176.870 0.016 0.000 1.111 648 L CA 0.141 54.988 54.840 0.011 0.000 0.909 648 L CB 0.361 42.416 42.059 -0.007 0.000 1.277 648 L HN 0.458 nan 8.230 nan 0.000 0.433 649 V N 4.055 123.988 119.914 0.031 0.000 2.295 649 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 649 V C 0.931 177.071 176.094 0.076 0.000 1.049 649 V CA 1.557 63.874 62.300 0.029 0.000 1.024 649 V CB -0.715 31.123 31.823 0.025 0.000 0.648 649 V HN 0.858 nan 8.190 nan 0.000 0.447 650 H N -1.104 117.924 119.070 -0.070 0.000 3.094 650 H HA 0.380 4.936 4.556 -0.000 0.000 0.335 650 H C -1.165 174.138 175.328 -0.042 0.000 1.254 650 H CA -0.390 55.569 56.048 -0.149 0.000 1.240 650 H CB 1.933 31.479 29.762 -0.360 0.000 1.936 650 H HN 0.495 nan 8.280 nan 0.000 0.536 651 E N 2.557 122.490 120.200 -0.445 0.000 2.450 651 E HA 0.774 5.123 4.350 -0.000 0.000 0.272 651 E C -0.801 175.614 176.600 -0.307 0.000 0.967 651 E CA -0.996 55.300 56.400 -0.173 0.000 0.818 651 E CB 3.350 33.119 29.700 0.115 0.000 1.401 651 E HN 0.800 nan 8.360 nan 0.000 0.450 652 G N 0.170 108.807 108.800 -0.272 0.000 2.350 652 G HA2 0.243 4.203 3.960 -0.000 0.000 0.305 652 G HA3 0.243 4.203 3.960 -0.000 0.000 0.305 652 G C -3.203 171.546 174.900 -0.253 0.000 1.479 652 G CA -0.721 44.290 45.100 -0.148 0.000 0.949 652 G HN 0.461 nan 8.290 nan 0.000 0.651 653 P HA 0.702 nan 4.420 nan 0.000 0.277 653 P C -0.462 176.848 177.300 0.016 0.000 1.240 653 P CA -0.312 62.802 63.100 0.023 0.000 0.798 653 P CB 1.521 33.291 31.700 0.118 0.000 0.979 654 L N 0.038 121.237 121.223 -0.040 0.000 2.710 654 L HA 0.353 4.693 4.340 -0.000 0.000 0.260 654 L C -0.370 176.480 176.870 -0.033 0.000 0.993 654 L CA -0.563 54.227 54.840 -0.083 0.000 0.877 654 L CB 2.497 44.389 42.059 -0.279 0.000 1.461 654 L HN 0.219 nan 8.230 nan 0.000 0.413 655 T N 0.217 114.760 114.554 -0.017 0.000 2.829 655 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 655 T C -1.249 173.504 174.700 0.089 0.000 0.990 655 T CA -0.063 62.060 62.100 0.039 0.000 1.028 655 T CB 1.263 70.146 68.868 0.025 0.000 0.951 655 T HN 0.439 nan 8.240 nan 0.000 0.460 656 W N 5.556 126.800 121.300 -0.094 0.000 2.313 656 W HA 0.365 5.025 4.660 -0.000 0.000 0.315 656 W C -0.288 176.186 176.519 -0.076 0.000 0.917 656 W CA -2.042 55.245 57.345 -0.096 0.000 1.626 656 W CB -0.197 29.221 29.460 -0.070 0.000 1.574 656 W HN 0.545 nan 8.180 nan 0.000 0.395 657 R N 3.503 124.067 120.500 0.106 0.000 2.561 657 R HA 0.008 4.348 4.340 -0.000 0.000 0.347 657 R C 0.747 176.976 176.300 -0.119 0.000 0.916 657 R CA 0.040 56.128 56.100 -0.020 0.000 1.063 657 R CB 0.875 31.182 30.300 0.013 0.000 0.916 657 R HN 0.417 nan 8.270 nan 0.000 0.410 658 V N 2.521 122.252 119.914 -0.305 0.000 2.672 658 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 658 V C 0.750 176.684 176.094 -0.267 0.000 1.059 658 V CA 1.826 63.832 62.300 -0.489 0.000 1.081 658 V CB 0.785 32.191 31.823 -0.695 0.000 0.752 658 V HN 0.987 nan 8.190 nan 0.000 0.472 659 T N -2.181 112.260 114.554 -0.188 0.000 2.864 659 T HA 0.386 4.736 4.350 -0.000 0.000 0.299 659 T C -0.419 174.233 174.700 -0.080 0.000 1.166 659 T CA -0.653 61.379 62.100 -0.115 0.000 1.007 659 T CB 2.190 70.996 68.868 -0.104 0.000 1.219 659 T HN 0.314 nan 8.240 nan 0.000 0.506 667 H N 1.987 121.035 119.070 -0.036 0.000 2.519 667 H HA 0.741 5.297 4.556 -0.000 0.000 0.316 667 H C -1.152 174.146 175.328 -0.050 0.000 1.065 667 H CA -0.173 55.851 56.048 -0.040 0.000 1.264 667 H CB 1.874 31.590 29.762 -0.077 0.000 1.413 667 H HN 0.718 nan 8.280 nan 0.000 0.465 668 V N 7.502 127.204 119.914 -0.353 0.000 2.427 668 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 668 V C 0.408 176.495 176.094 -0.012 0.000 1.034 668 V CA -0.703 61.489 62.300 -0.179 0.000 0.893 668 V CB 1.607 33.243 31.823 -0.310 0.000 0.982 668 V HN 0.597 nan 8.190 nan 0.000 0.452 669 L N 5.532 126.793 121.223 0.063 0.000 2.265 669 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 669 L C -0.513 176.451 176.870 0.158 0.000 1.033 669 L CA -0.605 54.319 54.840 0.140 0.000 0.814 669 L CB 1.501 43.636 42.059 0.126 0.000 1.203 669 L HN 0.497 nan 8.230 nan 0.000 0.423 670 L N 5.278 126.644 121.223 0.239 0.000 2.270 670 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 670 L C -0.495 176.449 176.870 0.123 0.000 1.059 670 L CA -0.069 54.900 54.840 0.215 0.000 0.839 670 L CB 0.494 42.742 42.059 0.314 0.000 1.221 670 L HN 0.345 nan 8.230 nan 0.000 0.431 671 L N 3.223 124.495 121.223 0.081 0.000 2.448 671 L HA 0.368 4.708 4.340 -0.000 0.000 0.258 671 L C 1.324 178.223 176.870 0.047 0.000 1.104 671 L CA -0.067 54.805 54.840 0.053 0.000 0.800 671 L CB 0.707 42.787 42.059 0.034 0.000 1.241 671 L HN 0.670 nan 8.230 nan 0.000 0.472 672 D N -0.956 119.465 120.400 0.034 0.000 2.351 672 D HA -0.164 4.476 4.640 -0.000 0.000 0.216 672 D C 0.530 176.853 176.300 0.039 0.000 0.968 672 D CA 1.325 55.343 54.000 0.031 0.000 0.899 672 D CB -0.151 40.662 40.800 0.022 0.000 0.907 672 D HN 0.707 nan 8.370 nan 0.000 0.514 673 D N -1.682 118.744 120.400 0.043 0.000 2.337 673 D HA 0.030 4.670 4.640 -0.000 0.000 0.349 673 D C -0.155 176.175 176.300 0.051 0.000 1.123 673 D CA -0.325 53.707 54.000 0.053 0.000 0.887 673 D CB -0.181 40.653 40.800 0.056 0.000 1.396 673 D HN 0.042 nan 8.370 nan 0.000 0.510 674 L N 1.263 122.498 121.223 0.020 0.000 2.354 674 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 674 L C -1.025 175.825 176.870 -0.033 0.000 1.005 674 L CA -0.998 53.818 54.840 -0.040 0.000 0.819 674 L CB 2.154 44.138 42.059 -0.126 0.000 1.311 674 L HN 0.016 nan 8.230 nan 0.000 0.423 675 L N 3.388 124.568 121.223 -0.072 0.000 2.296 675 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 675 L C -1.184 175.588 176.870 -0.164 0.000 1.023 675 L CA -0.100 54.704 54.840 -0.059 0.000 0.812 675 L CB 1.104 43.163 42.059 0.001 0.000 1.223 675 L HN 0.375 nan 8.230 nan 0.000 0.421 676 L N 6.389 127.538 121.223 -0.123 0.000 2.322 676 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 676 L C -0.994 175.778 176.870 -0.163 0.000 1.014 676 L CA -0.715 54.032 54.840 -0.155 0.000 0.815 676 L CB 1.686 43.685 42.059 -0.100 0.000 1.247 676 L HN 0.510 nan 8.230 nan 0.000 0.421 677 L N 5.341 126.433 121.223 -0.219 0.000 2.301 677 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 677 L C -0.595 176.212 176.870 -0.104 0.000 1.022 677 L CA -0.223 54.471 54.840 -0.242 0.000 0.854 677 L CB 1.028 42.778 42.059 -0.515 0.000 1.226 677 L HN 0.422 nan 8.230 nan 0.000 0.429 678 L N 3.202 124.396 121.223 -0.049 0.000 2.307 678 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 678 L C -0.017 176.866 176.870 0.021 0.000 1.023 678 L CA -0.483 54.347 54.840 -0.016 0.000 0.810 678 L CB 1.808 43.849 42.059 -0.031 0.000 1.231 678 L HN 0.567 nan 8.230 nan 0.000 0.423 679 Q N 2.919 122.732 119.800 0.021 0.000 2.286 679 Q HA 0.254 4.594 4.340 -0.000 0.000 0.257 679 Q C -0.651 175.342 176.000 -0.013 0.000 0.941 679 Q CA -0.386 55.432 55.803 0.024 0.000 0.912 679 Q CB 1.064 29.816 28.738 0.022 0.000 1.192 679 Q HN 0.387 nan 8.270 nan 0.000 0.410 680 R N 2.790 123.285 120.500 -0.008 0.000 2.248 680 R HA 0.114 4.454 4.340 -0.000 0.000 0.337 680 R C -0.359 175.924 176.300 -0.028 0.000 1.085 680 R CA -0.283 55.795 56.100 -0.037 0.000 0.934 680 R CB 0.460 30.738 30.300 -0.037 0.000 1.034 680 R HN 0.341 nan 8.270 nan 0.000 0.465 681 Q N 4.562 124.340 119.800 -0.035 0.000 2.607 681 Q HA 0.041 4.381 4.340 -0.000 0.000 0.247 681 Q C -0.007 175.979 176.000 -0.023 0.000 1.033 681 Q CA 0.059 55.847 55.803 -0.025 0.000 0.769 681 Q CB 0.377 29.100 28.738 -0.025 0.000 1.169 681 Q HN 0.883 nan 8.270 nan 0.000 0.508 682 D N 1.239 121.627 120.400 -0.020 0.000 3.608 682 D HA -0.298 4.342 4.640 -0.000 0.000 0.152 682 D C 0.385 176.669 176.300 -0.027 0.000 0.971 682 D CA 1.185 55.173 54.000 -0.019 0.000 1.072 682 D CB -0.319 40.475 40.800 -0.010 0.000 0.507 682 D HN 0.440 nan 8.370 nan 0.000 0.520 683 E N 1.056 121.244 120.200 -0.020 0.000 2.208 683 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 683 E C 0.969 177.550 176.600 -0.032 0.000 0.988 683 E CA 0.798 57.185 56.400 -0.022 0.000 0.828 683 E CB 0.029 29.724 29.700 -0.008 0.000 0.763 683 E HN 0.253 nan 8.360 nan 0.000 0.478 684 R N -0.125 120.358 120.500 -0.029 0.000 2.580 684 R HA 0.398 4.738 4.340 -0.000 0.000 0.267 684 R C 0.113 176.376 176.300 -0.062 0.000 1.125 684 R CA -0.394 55.686 56.100 -0.034 0.000 1.188 684 R CB 0.257 30.547 30.300 -0.017 0.000 1.155 684 R HN -0.032 nan 8.270 nan 0.000 0.586 685 L N 1.920 123.103 121.223 -0.067 0.000 2.446 685 L HA 0.358 4.697 4.340 -0.000 0.000 0.268 685 L C -1.074 175.758 176.870 -0.064 0.000 0.975 685 L CA -0.782 54.005 54.840 -0.088 0.000 0.848 685 L CB 1.659 43.631 42.059 -0.145 0.000 1.225 685 L HN 0.176 nan 8.230 nan 0.000 0.410 686 L N 4.148 125.332 121.223 -0.064 0.000 2.334 686 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 686 L C -1.075 175.749 176.870 -0.077 0.000 1.014 686 L CA -0.446 54.343 54.840 -0.084 0.000 0.815 686 L CB 1.825 43.805 42.059 -0.130 0.000 1.268 686 L HN 0.380 nan 8.230 nan 0.000 0.428 687 L N 4.979 126.154 121.223 -0.080 0.000 2.265 687 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 687 L C -0.331 176.503 176.870 -0.060 0.000 1.033 687 L CA -0.133 54.681 54.840 -0.044 0.000 0.814 687 L CB 0.905 42.945 42.059 -0.032 0.000 1.203 687 L HN 0.663 nan 8.230 nan 0.000 0.423 688 K N 1.373 121.772 120.400 -0.003 0.000 2.318 688 K HA 0.836 5.156 4.320 -0.000 0.000 0.249 688 K C -0.611 176.060 176.600 0.118 0.000 0.942 688 K CA -0.638 55.652 56.287 0.005 0.000 0.808 688 K CB 1.847 34.311 32.500 -0.059 0.000 1.189 688 K HN 0.367 nan 8.250 nan 0.000 0.428 705 R N 2.405 123.137 120.500 0.386 0.000 2.589 705 R HA 0.447 4.787 4.340 -0.000 0.000 0.293 705 R C -1.835 174.583 176.300 0.197 0.000 0.963 705 R CA -1.598 54.646 56.100 0.239 0.000 0.905 705 R CB 1.891 32.264 30.300 0.121 0.000 1.144 705 R HN 0.325 nan 8.270 nan 0.000 0.459 706 P HA -0.043 nan 4.420 nan 0.000 0.236 706 P C 0.156 177.340 177.300 -0.192 0.000 1.177 706 P CA 0.634 63.717 63.100 -0.028 0.000 0.773 706 P CB 0.507 32.227 31.700 0.033 0.000 0.878 707 V N 0.930 120.717 119.914 -0.212 0.000 2.555 707 V HA 0.545 4.665 4.120 -0.000 0.000 0.302 707 V C -1.421 174.436 176.094 -0.395 0.000 1.038 707 V CA -1.096 60.977 62.300 -0.379 0.000 0.887 707 V CB 1.456 32.926 31.823 -0.588 0.000 0.991 707 V HN -0.196 nan 8.190 nan 0.000 0.434 708 L N 7.219 128.172 121.223 -0.450 0.000 2.516 708 L HA 0.628 4.968 4.340 -0.000 0.000 0.267 708 L C -0.376 176.305 176.870 -0.314 0.000 0.957 708 L CA -0.877 53.619 54.840 -0.574 0.000 0.860 708 L CB 2.130 43.637 42.059 -0.919 0.000 1.265 708 L HN 0.531 nan 8.230 nan 0.000 0.403 709 R N 3.644 124.030 120.500 -0.190 0.000 2.401 709 R HA 0.198 4.538 4.340 -0.000 0.000 0.299 709 R C 0.729 177.114 176.300 0.143 0.000 1.064 709 R CA -0.203 55.911 56.100 0.024 0.000 1.000 709 R CB 0.829 31.177 30.300 0.079 0.000 0.973 709 R HN 0.720 nan 8.270 nan 0.000 0.438 710 L N 1.665 122.988 121.223 0.167 0.000 2.395 710 L HA -0.096 4.244 4.340 -0.000 0.000 0.218 710 L C 1.771 178.744 176.870 0.171 0.000 1.130 710 L CA 1.043 56.015 54.840 0.221 0.000 0.826 710 L CB -0.307 41.835 42.059 0.138 0.000 0.941 710 L HN 0.715 nan 8.230 nan 0.000 0.451 711 T N -3.559 111.078 114.554 0.138 0.000 3.118 711 T HA -0.108 4.241 4.350 -0.000 0.000 0.269 711 T C 1.297 176.057 174.700 0.099 0.000 1.166 711 T CA 1.070 63.229 62.100 0.099 0.000 1.073 711 T CB -0.314 68.603 68.868 0.081 0.000 0.884 711 T HN 0.467 nan 8.240 nan 0.000 0.550 712 S N -1.336 114.449 115.700 0.141 0.000 2.911 712 S HA 0.666 5.135 4.470 -0.000 0.000 0.261 712 S C 0.661 175.282 174.600 0.035 0.000 1.021 712 S CA -0.265 58.001 58.200 0.109 0.000 1.222 712 S CB -0.063 63.227 63.200 0.150 0.000 1.171 712 S HN 0.658 nan 8.310 nan 0.000 0.669 713 A N 2.056 124.864 122.820 -0.019 0.000 2.366 713 A HA 0.786 5.106 4.320 -0.000 0.000 0.250 713 A C -0.080 177.384 177.584 -0.200 0.000 1.099 713 A CA -0.110 51.732 52.037 -0.324 0.000 0.794 713 A CB 0.200 19.044 19.000 -0.261 0.000 1.056 713 A HN 1.201 nan 8.150 nan 0.000 0.499 714 M N 0.344 119.799 119.600 -0.243 0.000 2.415 714 M HA 0.438 4.918 4.480 -0.000 0.000 0.292 714 M C -0.698 175.561 176.300 -0.068 0.000 1.107 714 M CA -0.032 55.201 55.300 -0.111 0.000 0.927 714 M CB 1.538 34.089 32.600 -0.082 0.000 1.808 714 M HN 0.986 nan 8.290 nan 0.000 0.509 715 T N 0.805 115.359 114.554 0.000 0.000 2.940 715 T HA 0.902 5.252 4.350 -0.000 0.000 0.288 715 T C -0.656 174.109 174.700 0.108 0.000 1.033 715 T CA -0.932 61.222 62.100 0.090 0.000 1.033 715 T CB 1.716 70.619 68.868 0.058 0.000 1.079 715 T HN 0.753 nan 8.240 nan 0.000 0.496 716 R N 0.827 121.442 120.500 0.191 0.000 2.651 716 R HA 0.420 4.760 4.340 -0.000 0.000 0.278 716 R C -0.560 175.826 176.300 0.142 0.000 1.010 716 R CA -0.733 55.463 56.100 0.160 0.000 0.896 716 R CB 2.125 32.552 30.300 0.211 0.000 1.211 716 R HN 0.928 nan 8.270 nan 0.000 0.456 717 E N 1.239 121.489 120.200 0.084 0.000 2.404 717 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 717 E C -0.736 175.849 176.600 -0.026 0.000 1.074 717 E CA -0.239 56.193 56.400 0.053 0.000 0.917 717 E CB 1.043 30.773 29.700 0.049 0.000 0.965 717 E HN 0.145 nan 8.360 nan 0.000 0.433 718 V N 3.603 123.463 119.914 -0.089 0.000 2.398 718 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 718 V C 0.908 176.984 176.094 -0.031 0.000 1.026 718 V CA 0.096 62.277 62.300 -0.199 0.000 0.868 718 V CB 1.167 32.727 31.823 -0.438 0.000 0.982 718 V HN 0.910 nan 8.190 nan 0.000 0.443 719 A N 3.752 126.572 122.820 -0.001 0.000 1.972 719 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 719 A C 1.619 179.158 177.584 -0.074 0.000 1.169 719 A CA 1.916 53.975 52.037 0.036 0.000 0.635 719 A CB -0.303 18.726 19.000 0.047 0.000 0.810 719 A HN 0.914 nan 8.150 nan 0.000 0.446 720 T N -3.031 111.463 114.554 -0.101 0.000 3.242 720 T HA 0.453 4.803 4.350 -0.000 0.000 0.253 720 T C -0.568 174.030 174.700 -0.170 0.000 0.946 720 T CA 0.194 62.210 62.100 -0.140 0.000 0.944 720 T CB 0.136 68.964 68.868 -0.067 0.000 1.122 720 T HN 0.183 nan 8.240 nan 0.000 0.546 721 D N 0.269 120.529 120.400 -0.234 0.000 2.676 721 D HA 0.028 4.668 4.640 -0.000 0.000 0.170 721 D C 0.148 176.404 176.300 -0.073 0.000 1.202 721 D CA -0.339 53.567 54.000 -0.157 0.000 1.364 721 D CB -0.209 40.533 40.800 -0.096 0.000 1.411 721 D HN 0.128 nan 8.370 nan 0.000 0.664 722 H N 1.423 120.490 119.070 -0.005 0.000 2.561 722 H HA 0.102 4.658 4.556 -0.000 0.000 0.278 722 H C 1.121 176.466 175.328 0.028 0.000 1.014 722 H CA 0.750 56.802 56.048 0.007 0.000 1.211 722 H CB 0.545 30.313 29.762 0.010 0.000 1.365 722 H HN 0.356 nan 8.280 nan 0.000 0.594 723 K N -0.153 120.322 120.400 0.126 0.000 2.374 723 K HA 0.329 4.649 4.320 -0.000 0.000 0.196 723 K C 0.528 177.195 176.600 0.111 0.000 1.023 723 K CA -0.038 56.318 56.287 0.114 0.000 1.103 723 K CB 1.084 33.633 32.500 0.082 0.000 0.848 723 K HN 0.024 nan 8.250 nan 0.000 0.528 724 A N 1.543 124.402 122.820 0.065 0.000 2.337 724 A HA 0.669 4.989 4.320 -0.000 0.000 0.329 724 A C -0.616 176.995 177.584 0.046 0.000 1.146 724 A CA -0.736 51.295 52.037 -0.011 0.000 0.800 724 A CB 0.377 19.306 19.000 -0.118 0.000 1.220 724 A HN 0.227 nan 8.150 nan 0.000 0.472 725 F N -0.376 119.499 119.950 -0.125 0.000 2.603 725 F HA 0.831 5.358 4.527 -0.000 0.000 0.317 725 F C -1.441 174.298 175.800 -0.102 0.000 1.066 725 F CA -1.369 56.546 58.000 -0.142 0.000 0.941 725 F CB 0.967 39.943 39.000 -0.040 0.000 1.291 725 F HN 0.449 nan 8.300 nan 0.000 0.472 726 Y N 1.189 121.572 120.300 0.139 0.000 2.376 726 Y HA 0.696 5.246 4.550 -0.000 0.000 0.325 726 Y C -0.221 175.770 175.900 0.151 0.000 1.199 726 Y CA -1.682 56.456 58.100 0.064 0.000 1.206 726 Y CB 1.777 40.278 38.460 0.069 0.000 1.229 726 Y HN 0.541 nan 8.280 nan 0.000 0.480 727 V N 3.949 124.025 119.914 0.270 0.000 2.709 727 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 727 V C -1.199 174.885 176.094 -0.018 0.000 1.062 727 V CA -0.796 61.554 62.300 0.083 0.000 0.901 727 V CB 2.133 33.977 31.823 0.034 0.000 1.003 727 V HN 0.551 nan 8.190 nan 0.000 0.425 728 L N 4.197 125.248 121.223 -0.286 0.000 2.422 728 L HA 0.763 5.103 4.340 -0.000 0.000 0.264 728 L C -1.718 174.867 176.870 -0.474 0.000 0.984 728 L CA -0.103 54.632 54.840 -0.175 0.000 0.819 728 L CB 2.126 44.159 42.059 -0.044 0.000 1.330 728 L HN 0.494 nan 8.230 nan 0.000 0.410 729 F N 2.827 122.830 119.950 0.089 0.000 2.366 729 F HA 0.488 5.015 4.527 -0.000 0.000 0.366 729 F C 0.776 176.608 175.800 0.054 0.000 1.096 729 F CA -0.451 57.582 58.000 0.056 0.000 1.060 729 F CB 1.657 40.680 39.000 0.038 0.000 1.282 729 F HN 0.602 nan 8.300 nan 0.000 0.450 735 A N 1.866 124.751 122.820 0.109 0.000 2.108 735 A HA -0.117 4.203 4.320 -0.000 0.000 0.270 735 A C 0.236 177.861 177.584 0.070 0.000 1.390 735 A CA 1.305 53.401 52.037 0.098 0.000 0.729 735 A CB -1.172 17.858 19.000 0.050 0.000 1.185 735 A HN 0.239 nan 8.150 nan 0.000 0.318 736 Q N -2.492 117.368 119.800 0.101 0.000 2.404 736 Q HA -0.140 4.200 4.340 -0.000 0.000 0.281 736 Q C -0.381 175.806 176.000 0.312 0.000 1.269 736 Q CA 1.735 57.701 55.803 0.272 0.000 0.751 736 Q CB -2.119 26.830 28.738 0.352 0.000 1.153 736 Q HN 1.198 nan 8.270 nan 0.000 0.419 737 I N 0.656 121.253 120.570 0.045 0.000 2.378 737 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 737 I C -0.152 175.898 176.117 -0.111 0.000 0.992 737 I CA -0.794 60.514 61.300 0.014 0.000 1.154 737 I CB 1.098 38.994 38.000 -0.173 0.000 1.315 737 I HN 0.035 nan 8.210 nan 0.000 0.448 738 Y N 4.510 124.897 120.300 0.144 0.000 2.555 738 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 738 Y C 0.180 176.159 175.900 0.132 0.000 0.984 738 Y CA -0.619 57.592 58.100 0.184 0.000 1.298 738 Y CB 1.120 39.626 38.460 0.078 0.000 1.094 738 Y HN 0.495 nan 8.280 nan 0.000 0.500 739 E N 5.213 125.593 120.200 0.299 0.000 2.052 739 E HA 0.381 4.731 4.350 -0.000 0.000 0.283 739 E C -1.309 175.318 176.600 0.044 0.000 1.071 739 E CA -0.256 56.275 56.400 0.218 0.000 0.851 739 E CB 0.455 30.334 29.700 0.298 0.000 1.066 739 E HN 0.629 nan 8.360 nan 0.000 0.396 740 L N 3.792 124.796 121.223 -0.365 0.000 2.334 740 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 740 L C -0.640 175.959 176.870 -0.452 0.000 1.014 740 L CA -1.158 53.398 54.840 -0.474 0.000 0.815 740 L CB 1.926 43.481 42.059 -0.841 0.000 1.268 740 L HN 0.233 nan 8.230 nan 0.000 0.428 741 V N 1.827 121.617 119.914 -0.208 0.000 2.444 741 V HA 0.627 4.747 4.120 -0.000 0.000 0.294 741 V C 0.272 176.356 176.094 -0.017 0.000 1.022 741 V CA -0.557 61.691 62.300 -0.086 0.000 0.850 741 V CB 1.674 33.475 31.823 -0.037 0.000 0.992 741 V HN 0.901 nan 8.190 nan 0.000 0.426 742 A N 3.238 126.100 122.820 0.070 0.000 2.304 742 A HA 0.486 4.806 4.320 -0.000 0.000 0.271 742 A C 1.016 178.659 177.584 0.100 0.000 1.091 742 A CA -0.120 51.994 52.037 0.128 0.000 0.812 742 A CB 0.802 19.941 19.000 0.231 0.000 1.056 742 A HN 0.902 nan 8.150 nan 0.000 0.489 743 Q N 0.342 120.207 119.800 0.107 0.000 2.119 743 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 743 Q C 0.714 176.763 176.000 0.081 0.000 0.972 743 Q CA 2.210 58.063 55.803 0.084 0.000 0.847 743 Q CB 0.017 28.805 28.738 0.084 0.000 0.903 743 Q HN 0.814 nan 8.270 nan 0.000 0.433 744 T N -2.096 112.518 114.554 0.099 0.000 2.896 744 T HA 0.379 4.729 4.350 -0.000 0.000 0.297 744 T C 0.662 175.423 174.700 0.102 0.000 1.108 744 T CA -0.351 61.801 62.100 0.087 0.000 1.004 744 T CB 1.308 70.218 68.868 0.070 0.000 1.159 744 T HN -0.107 nan 8.240 nan 0.000 0.499 745 V N 2.890 122.856 119.914 0.087 0.000 2.287 745 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 745 V C 2.922 179.059 176.094 0.071 0.000 1.053 745 V CA 2.717 65.068 62.300 0.086 0.000 1.027 745 V CB -1.180 30.682 31.823 0.066 0.000 0.646 745 V HN 1.029 nan 8.190 nan 0.000 0.447 746 S N 1.741 117.472 115.700 0.052 0.000 2.387 746 S HA -0.296 4.174 4.470 -0.000 0.000 0.230 746 S C 1.799 176.426 174.600 0.044 0.000 1.035 746 S CA 1.820 60.038 58.200 0.031 0.000 1.014 746 S CB -0.668 62.544 63.200 0.020 0.000 0.836 746 S HN 0.900 nan 8.310 nan 0.000 0.466 747 E N 1.132 121.388 120.200 0.093 0.000 2.502 747 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 747 E C 2.143 178.915 176.600 0.285 0.000 1.062 747 E CA 0.020 56.509 56.400 0.149 0.000 0.867 747 E CB -0.201 29.610 29.700 0.186 0.000 0.888 747 E HN 0.649 nan 8.360 nan 0.000 0.510 748 R N 1.765 122.395 120.500 0.216 0.000 2.066 748 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 748 R C 1.766 178.082 176.300 0.027 0.000 1.122 748 R CA 0.888 57.120 56.100 0.220 0.000 0.974 748 R CB 0.076 30.515 30.300 0.232 0.000 0.871 748 R HN -0.001 nan 8.270 nan 0.000 0.435 749 K N 0.916 121.320 120.400 0.006 0.000 1.987 749 K HA -0.212 4.108 4.320 -0.000 0.000 0.216 749 K C 1.957 178.498 176.600 -0.098 0.000 1.051 749 K CA 1.940 58.192 56.287 -0.059 0.000 0.942 749 K CB -0.489 31.985 32.500 -0.043 0.000 0.722 749 K HN 0.133 nan 8.250 nan 0.000 0.444 750 N N 0.214 118.862 118.700 -0.087 0.000 2.122 750 N HA -0.249 4.491 4.740 -0.000 0.000 0.199 750 N C 1.439 176.797 175.510 -0.254 0.000 1.007 750 N CA 2.039 54.983 53.050 -0.177 0.000 0.892 750 N CB -0.397 37.990 38.487 -0.166 0.000 1.050 750 N HN 0.314 nan 8.380 nan 0.000 0.468 751 W N 0.276 121.431 121.300 -0.242 0.000 2.380 751 W HA -0.122 4.538 4.660 -0.000 0.000 0.317 751 W C 2.892 179.147 176.519 -0.440 0.000 1.196 751 W CA 1.320 58.478 57.345 -0.312 0.000 1.307 751 W CB -0.838 28.420 29.460 -0.338 0.000 1.157 751 W HN 0.156 nan 8.180 nan 0.000 0.483 752 C N -0.196 118.885 119.300 -0.365 0.000 2.413 752 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 752 C C 2.910 177.800 174.990 -0.166 0.000 1.236 752 C CA 1.321 60.141 59.018 -0.330 0.000 1.735 752 C CB -1.753 25.797 27.740 -0.317 0.000 2.031 752 C HN 0.456 nan 8.230 nan 0.000 0.474 753 A N 0.663 123.387 122.820 -0.160 0.000 1.884 753 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 753 A C 2.160 179.664 177.584 -0.133 0.000 1.197 753 A CA 2.081 54.039 52.037 -0.132 0.000 0.637 753 A CB -0.828 18.087 19.000 -0.142 0.000 0.827 753 A HN 0.638 nan 8.150 nan 0.000 0.450 754 L N -0.844 120.271 121.223 -0.179 0.000 2.046 754 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 754 L C 2.553 179.376 176.870 -0.077 0.000 1.077 754 L CA 1.393 56.123 54.840 -0.184 0.000 0.747 754 L CB -0.471 41.371 42.059 -0.363 0.000 0.896 754 L HN 0.435 nan 8.230 nan 0.000 0.432 755 I N -0.513 120.049 120.570 -0.014 0.000 2.163 755 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 755 I C 2.607 178.721 176.117 -0.004 0.000 1.081 755 I CA 1.838 63.161 61.300 0.038 0.000 1.353 755 I CB -0.810 37.243 38.000 0.088 0.000 1.054 755 I HN 0.348 nan 8.210 nan 0.000 0.407 756 T N -1.379 113.156 114.554 -0.031 0.000 2.897 756 T HA -0.170 4.179 4.350 -0.000 0.000 0.271 756 T C 1.569 176.252 174.700 -0.029 0.000 1.084 756 T CA 1.233 63.314 62.100 -0.033 0.000 1.123 756 T CB -0.415 68.429 68.868 -0.040 0.000 0.865 756 T HN 0.424 nan 8.240 nan 0.000 0.496 757 E N 1.089 121.266 120.200 -0.038 0.000 2.008 757 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 757 E C 2.544 179.132 176.600 -0.021 0.000 0.986 757 E CA 1.585 57.962 56.400 -0.037 0.000 0.807 757 E CB -0.289 29.376 29.700 -0.058 0.000 0.766 757 E HN 0.511 nan 8.360 nan 0.000 0.450 758 T N 1.188 115.733 114.554 -0.016 0.000 2.833 758 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 758 T C 1.919 176.629 174.700 0.017 0.000 1.054 758 T CA 1.061 63.162 62.100 0.002 0.000 1.135 758 T CB -0.203 68.674 68.868 0.014 0.000 0.869 758 T HN 0.210 nan 8.240 nan 0.000 0.466 759 A N 1.779 124.610 122.820 0.018 0.000 1.855 759 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 759 A C 2.701 180.296 177.584 0.017 0.000 1.191 759 A CA 1.756 53.808 52.037 0.025 0.000 0.613 759 A CB -1.546 17.463 19.000 0.014 0.000 0.829 759 A HN 0.483 nan 8.150 nan 0.000 0.442 760 G N -0.424 108.378 108.800 0.005 0.000 2.529 760 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 760 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 760 G C 1.808 176.712 174.900 0.005 0.000 1.177 760 G CA 1.552 46.653 45.100 0.002 0.000 0.773 760 G HN 0.470 nan 8.290 nan 0.000 0.573 761 S N 0.030 115.732 115.700 0.004 0.000 2.409 761 S HA -0.095 4.375 4.470 -0.000 0.000 0.237 761 S C 1.143 175.750 174.600 0.012 0.000 1.060 761 S CA 0.548 58.751 58.200 0.006 0.000 1.052 761 S CB -0.293 62.910 63.200 0.004 0.000 0.871 761 S HN 0.275 nan 8.310 nan 0.000 0.465 762 L N 1.980 123.215 121.223 0.019 0.000 2.331 762 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 762 L C 0.642 177.525 176.870 0.023 0.000 1.106 762 L CA -0.445 54.410 54.840 0.025 0.000 0.824 762 L CB 0.480 42.560 42.059 0.036 0.000 1.142 762 L HN 0.006 nan 8.230 nan 0.000 0.443 763 K N 1.740 122.153 120.400 0.021 0.000 2.120 763 K HA 0.409 4.729 4.320 -0.000 0.000 0.245 763 K C -0.736 175.877 176.600 0.022 0.000 1.024 763 K CA -0.385 55.913 56.287 0.019 0.000 0.906 763 K CB 1.848 34.358 32.500 0.016 0.000 1.051 763 K HN 0.257 nan 8.250 nan 0.000 0.491 764 V N 3.155 123.080 119.914 0.020 0.000 2.487 764 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 764 V C -1.797 174.308 176.094 0.018 0.000 1.028 764 V CA -1.613 60.700 62.300 0.022 0.000 0.860 764 V CB 1.459 33.295 31.823 0.022 0.000 0.991 764 V HN 0.757 nan 8.190 nan 0.000 0.427 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.109 63.100 0.016 0.000 0.800 765 P CB 0.000 31.710 31.700 0.016 0.000 0.726