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_A 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 XXXMLSEFKN LDITKKKLVH EGPLTWRVTK DATA SEQUENCE XXXVEVHVLL LDDLLLLLQR QDERLLLKSH XXXXXXXXXX XXMLRPVLRL 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 0.000 177.301 177.300 0.001 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 -0.288 120.113 120.400 0.001 0.000 2.352 412 K HA 0.108 4.389 4.320 -0.066 0.000 0.194 412 K C 1.408 178.010 176.600 0.002 0.000 1.038 412 K CA 0.611 56.899 56.287 0.002 0.000 1.023 412 K CB 0.143 32.643 32.500 0.001 0.000 0.840 412 K HN 0.389 nan 8.250 nan 0.000 0.519 413 S N 1.324 117.026 115.700 0.002 0.000 2.374 413 S HA -0.167 4.264 4.470 -0.066 0.000 0.227 413 S C 1.702 176.305 174.600 0.004 0.000 1.037 413 S CA 1.230 59.432 58.200 0.003 0.000 1.024 413 S CB -0.108 63.094 63.200 0.003 0.000 0.861 413 S HN 0.348 nan 8.310 nan 0.000 0.456 414 Q N 0.521 120.323 119.800 0.004 0.000 2.167 414 Q HA -0.053 4.247 4.340 -0.066 0.000 0.202 414 Q C 2.562 178.565 176.000 0.005 0.000 0.970 414 Q CA 1.306 57.112 55.803 0.005 0.000 0.855 414 Q CB -0.983 27.757 28.738 0.004 0.000 0.911 414 Q HN 0.657 nan 8.270 nan 0.000 0.438 415 V N -0.375 119.541 119.914 0.004 0.000 2.255 415 V HA -0.281 3.799 4.120 -0.066 0.000 0.247 415 V C 2.293 178.390 176.094 0.006 0.000 1.051 415 V CA 2.310 64.612 62.300 0.004 0.000 1.018 415 V CB -0.481 31.345 31.823 0.004 0.000 0.641 415 V HN 0.102 nan 8.190 nan 0.000 0.445 416 K N 0.126 120.529 120.400 0.006 0.000 2.057 416 K HA -0.096 4.185 4.320 -0.066 0.000 0.207 416 K C 2.563 179.169 176.600 0.010 0.000 1.049 416 K CA 1.613 57.904 56.287 0.008 0.000 0.931 416 K CB -0.458 32.046 32.500 0.007 0.000 0.714 416 K HN 0.443 nan 8.250 nan 0.000 0.440 417 R N -0.098 120.408 120.500 0.010 0.000 2.159 417 R HA -0.145 4.155 4.340 -0.066 0.000 0.237 417 R C 1.707 178.016 176.300 0.013 0.000 1.131 417 R CA 1.466 57.574 56.100 0.013 0.000 0.982 417 R CB 0.104 30.410 30.300 0.011 0.000 0.868 417 R HN 0.316 nan 8.270 nan 0.000 0.453 418 Q N -0.435 119.371 119.800 0.010 0.000 2.259 418 Q HA -0.037 4.263 4.340 -0.066 0.000 0.201 418 Q C 1.675 177.681 176.000 0.010 0.000 0.938 418 Q CA 0.876 56.684 55.803 0.009 0.000 0.872 418 Q CB 0.196 28.938 28.738 0.006 0.000 0.971 418 Q HN 0.454 nan 8.270 nan 0.000 0.494 419 E N 0.322 120.528 120.200 0.010 0.000 2.204 419 E HA -0.089 4.221 4.350 -0.066 0.000 0.194 419 E C 1.913 178.521 176.600 0.014 0.000 0.989 419 E CA 0.974 57.380 56.400 0.010 0.000 0.824 419 E CB 0.260 29.965 29.700 0.008 0.000 0.756 419 E HN 0.044 nan 8.360 nan 0.000 0.477 420 V N 0.802 120.727 119.914 0.018 0.000 2.599 420 V HA -0.107 3.973 4.120 -0.066 0.000 0.245 420 V C 2.077 178.191 176.094 0.033 0.000 1.046 420 V CA 0.801 63.116 62.300 0.025 0.000 1.065 420 V CB -0.122 31.717 31.823 0.026 0.000 0.703 420 V HN 0.216 nan 8.190 nan 0.000 0.464 421 I N -0.031 120.556 120.570 0.028 0.000 2.361 421 I HA -0.207 3.923 4.170 -0.066 0.000 0.251 421 I C 2.571 178.697 176.117 0.016 0.000 1.133 421 I CA 1.301 62.617 61.300 0.027 0.000 1.413 421 I CB -0.242 37.770 38.000 0.020 0.000 1.073 421 I HN 0.227 nan 8.210 nan 0.000 0.424 422 S N -0.064 115.643 115.700 0.012 0.000 2.368 422 S HA -0.211 4.219 4.470 -0.066 0.000 0.224 422 S C 1.996 176.603 174.600 0.011 0.000 1.029 422 S CA 1.240 59.444 58.200 0.007 0.000 0.988 422 S CB -0.163 63.040 63.200 0.006 0.000 0.838 422 S HN 0.423 nan 8.310 nan 0.000 0.462 423 E N 0.291 120.502 120.200 0.019 0.000 2.106 423 E HA -0.142 4.169 4.350 -0.066 0.000 0.192 423 E C 2.058 178.678 176.600 0.034 0.000 0.984 423 E CA 0.761 57.175 56.400 0.023 0.000 0.806 423 E CB -0.103 29.611 29.700 0.023 0.000 0.750 423 E HN 0.304 nan 8.360 nan 0.000 0.458 424 L N 0.903 122.155 121.223 0.048 0.000 1.994 424 L HA -0.182 4.119 4.340 -0.066 0.000 0.208 424 L C 2.265 179.155 176.870 0.033 0.000 1.071 424 L CA 1.382 56.272 54.840 0.082 0.000 0.745 424 L CB -0.755 41.373 42.059 0.116 0.000 0.892 424 L HN 0.200 nan 8.230 nan 0.000 0.431 425 L N -0.908 120.305 121.223 -0.017 0.000 1.955 425 L HA -0.190 4.110 4.340 -0.066 0.000 0.213 425 L C 2.494 179.355 176.870 -0.015 0.000 1.072 425 L CA 2.167 56.975 54.840 -0.054 0.000 0.755 425 L CB -1.082 40.946 42.059 -0.051 0.000 0.888 425 L HN 0.152 nan 8.230 nan 0.000 0.432 426 V N -0.133 119.782 119.914 0.001 0.000 2.252 426 V HA -0.365 3.715 4.120 -0.066 0.000 0.249 426 V C 2.671 178.782 176.094 0.029 0.000 1.056 426 V CA 2.489 64.797 62.300 0.012 0.000 1.022 426 V CB -1.464 30.366 31.823 0.012 0.000 0.641 426 V HN 0.792 nan 8.190 nan 0.000 0.445 427 T N -2.163 112.412 114.554 0.036 0.000 2.995 427 T HA -0.151 4.159 4.350 -0.066 0.000 0.269 427 T C 1.669 176.421 174.700 0.087 0.000 1.091 427 T CA 1.398 63.527 62.100 0.047 0.000 1.128 427 T CB -0.168 68.715 68.868 0.025 0.000 0.891 427 T HN 0.447 nan 8.240 nan 0.000 0.492 428 E N 1.993 122.257 120.200 0.106 0.000 2.072 428 E HA 0.130 4.441 4.350 -0.066 0.000 0.191 428 E C 2.316 179.016 176.600 0.167 0.000 0.985 428 E CA 1.228 57.739 56.400 0.186 0.000 0.801 428 E CB -0.815 28.966 29.700 0.135 0.000 0.750 428 E HN 0.588 nan 8.360 nan 0.000 0.452 429 A N 1.062 123.933 122.820 0.084 0.000 1.865 429 A HA -0.109 4.172 4.320 -0.066 0.000 0.217 429 A C 2.502 180.127 177.584 0.069 0.000 1.191 429 A CA 2.315 54.390 52.037 0.063 0.000 0.623 429 A CB -1.300 17.717 19.000 0.030 0.000 0.826 429 A HN 0.391 nan 8.150 nan 0.000 0.444 430 A N -1.116 121.745 122.820 0.068 0.000 1.958 430 A HA -0.281 3.999 4.320 -0.066 0.000 0.221 430 A C 2.042 179.673 177.584 0.078 0.000 1.178 430 A CA 2.489 54.563 52.037 0.062 0.000 0.642 430 A CB -0.888 18.146 19.000 0.058 0.000 0.816 430 A HN 0.801 nan 8.150 nan 0.000 0.453 431 H N -0.717 118.355 119.070 0.003 0.000 2.363 431 H HA 0.005 4.522 4.556 -0.065 0.000 0.301 431 H C 1.797 177.095 175.328 -0.050 0.000 1.074 431 H CA 1.719 57.747 56.048 -0.035 0.000 1.354 431 H CB -0.108 29.625 29.762 -0.047 0.000 1.397 431 H HN 0.141 nan 8.280 nan 0.000 0.516 432 V N 0.608 120.520 119.914 -0.003 0.000 2.515 432 V HA -0.168 3.912 4.120 -0.066 0.000 0.250 432 V C 2.586 178.643 176.094 -0.061 0.000 1.058 432 V CA 1.915 64.189 62.300 -0.044 0.000 1.064 432 V CB -0.499 31.363 31.823 0.064 0.000 0.675 432 V HN 0.380 nan 8.190 nan 0.000 0.461 433 R N -0.700 119.782 120.500 -0.030 0.000 2.075 433 R HA -0.155 4.146 4.340 -0.066 0.000 0.232 433 R C 2.284 178.562 176.300 -0.037 0.000 1.126 433 R CA 1.602 57.690 56.100 -0.020 0.000 0.963 433 R CB -0.225 30.077 30.300 0.003 0.000 0.858 433 R HN 0.344 nan 8.270 nan 0.000 0.435 434 M N 0.915 120.471 119.600 -0.072 0.000 2.059 434 M HA -0.128 4.312 4.480 -0.066 0.000 0.259 434 M C 2.005 178.244 176.300 -0.101 0.000 1.072 434 M CA 1.636 56.891 55.300 -0.075 0.000 1.117 434 M CB -0.567 31.977 32.600 -0.094 0.000 1.320 434 M HN 0.178 nan 8.290 nan 0.000 0.408 435 L N -0.973 120.105 121.223 -0.241 0.000 2.043 435 L HA -0.299 4.001 4.340 -0.066 0.000 0.212 435 L C 2.525 179.358 176.870 -0.061 0.000 1.075 435 L CA 1.535 56.245 54.840 -0.217 0.000 0.752 435 L CB -0.613 41.232 42.059 -0.357 0.000 0.891 435 L HN 0.310 nan 8.230 nan 0.000 0.432 436 R N -0.909 119.565 120.500 -0.044 0.000 2.075 436 R HA -0.117 4.184 4.340 -0.066 0.000 0.232 436 R C 2.254 178.606 176.300 0.087 0.000 1.126 436 R CA 1.138 57.248 56.100 0.016 0.000 0.963 436 R CB -0.390 29.902 30.300 -0.014 0.000 0.858 436 R HN 0.160 nan 8.270 nan 0.000 0.435 437 V N 1.334 121.292 119.914 0.073 0.000 2.287 437 V HA -0.253 3.827 4.120 -0.066 0.000 0.248 437 V C 2.188 178.414 176.094 0.221 0.000 1.053 437 V CA 1.643 64.017 62.300 0.123 0.000 1.027 437 V CB -0.479 31.412 31.823 0.112 0.000 0.646 437 V HN 0.264 nan 8.190 nan 0.000 0.447 438 L N -0.255 121.084 121.223 0.195 0.000 2.081 438 L HA -0.241 4.059 4.340 -0.066 0.000 0.212 438 L C 2.475 179.491 176.870 0.243 0.000 1.080 438 L CA 2.293 57.280 54.840 0.246 0.000 0.754 438 L CB -0.972 41.157 42.059 0.116 0.000 0.893 438 L HN 0.512 nan 8.230 nan 0.000 0.433 439 H N -0.885 118.241 119.070 0.094 0.000 2.333 439 H HA -0.093 4.428 4.556 -0.060 0.000 0.302 439 H C 1.562 176.985 175.328 0.157 0.000 1.075 439 H CA 1.811 57.933 56.048 0.122 0.000 1.348 439 H CB 0.169 29.980 29.762 0.080 0.000 1.393 439 H HN 0.374 nan 8.280 nan 0.000 0.509 440 D N 0.293 120.889 120.400 0.326 0.000 2.123 440 D HA -0.079 4.521 4.640 -0.066 0.000 0.200 440 D C 2.191 178.528 176.300 0.061 0.000 0.976 440 D CA 0.444 54.573 54.000 0.215 0.000 0.831 440 D CB 0.036 40.927 40.800 0.152 0.000 0.974 440 D HN 0.265 nan 8.370 nan 0.000 0.469 441 L N -1.171 120.055 121.223 0.005 0.000 2.416 441 L HA 0.155 4.456 4.340 -0.066 0.000 0.216 441 L C 1.327 177.904 176.870 -0.489 0.000 1.098 441 L CA 0.846 55.514 54.840 -0.286 0.000 0.840 441 L CB -0.055 41.729 42.059 -0.459 0.000 0.981 441 L HN -0.059 nan 8.230 nan 0.000 0.462 442 F N -3.063 116.937 119.950 0.083 0.000 2.495 442 F HA 0.081 4.565 4.527 -0.071 0.000 0.271 442 F C 2.014 177.904 175.800 0.149 0.000 0.889 442 F CA 0.162 58.266 58.000 0.174 0.000 1.129 442 F CB -0.859 38.235 39.000 0.158 0.000 1.169 442 F HN -0.108 nan 8.300 nan 0.000 0.781 443 F N 1.348 121.224 119.950 -0.122 0.000 2.075 443 F HA -0.172 4.325 4.527 -0.050 0.000 0.297 443 F C 2.481 178.163 175.800 -0.196 0.000 1.113 443 F CA 2.104 59.846 58.000 -0.430 0.000 1.218 443 F CB -0.677 37.787 39.000 -0.894 0.000 0.984 443 F HN 0.020 nan 8.300 nan 0.000 0.472 444 Q N 0.177 119.711 119.800 -0.443 0.000 2.046 444 Q HA -0.121 4.179 4.340 -0.066 0.000 0.200 444 Q C -0.488 175.403 176.000 -0.182 0.000 0.975 444 Q CA 1.611 57.144 55.803 -0.451 0.000 0.836 444 Q CB -1.145 27.440 28.738 -0.256 0.000 0.896 444 Q HN 0.247 nan 8.270 nan 0.000 0.428 445 P HA -0.204 nan 4.420 nan 0.000 0.216 445 P C 0.958 178.322 177.300 0.107 0.000 1.157 445 P CA 1.784 64.984 63.100 0.165 0.000 0.880 445 P CB -0.094 31.870 31.700 0.440 0.000 0.791 446 M N -2.202 117.495 119.600 0.161 0.000 2.557 446 M HA 0.006 4.446 4.480 -0.066 0.000 0.259 446 M C 1.881 178.228 176.300 0.078 0.000 1.086 446 M CA 1.130 56.547 55.300 0.195 0.000 1.096 446 M CB -0.416 32.461 32.600 0.461 0.000 1.424 446 M HN -0.089 nan 8.290 nan 0.000 0.488 447 A N 0.600 123.360 122.820 -0.100 0.000 1.911 447 A HA -0.043 4.237 4.320 -0.066 0.000 0.212 447 A C 1.908 179.421 177.584 -0.118 0.000 1.189 447 A CA 0.929 52.869 52.037 -0.163 0.000 0.639 447 A CB -0.303 18.466 19.000 -0.384 0.000 0.839 447 A HN 0.425 nan 8.150 nan 0.000 0.449 448 E N -1.097 119.033 120.200 -0.117 0.000 2.268 448 E HA -0.122 4.188 4.350 -0.066 0.000 0.195 448 E C 1.358 177.876 176.600 -0.137 0.000 0.995 448 E CA 0.867 57.209 56.400 -0.097 0.000 0.836 448 E CB -0.210 29.452 29.700 -0.063 0.000 0.763 448 E HN 0.585 nan 8.360 nan 0.000 0.491 449 C N 0.137 119.314 119.300 -0.204 0.000 2.791 449 C HA 0.147 4.567 4.460 -0.066 0.000 0.270 449 C C 0.409 175.105 174.990 -0.490 0.000 1.257 449 C CA -0.394 58.379 59.018 -0.408 0.000 1.699 449 C CB -1.155 26.176 27.740 -0.683 0.000 1.904 449 C HN 0.530 nan 8.230 nan 0.000 0.603 450 L N -2.258 118.808 121.223 -0.262 0.000 3.854 450 L HA -0.252 4.049 4.340 -0.066 0.000 0.460 450 L C 0.443 177.186 176.870 -0.212 0.000 1.228 450 L CA 0.487 55.228 54.840 -0.165 0.000 0.760 450 L CB -2.805 39.180 42.059 -0.123 0.000 1.597 450 L HN 0.102 nan 8.230 nan 0.000 0.852 451 F N -0.080 119.793 119.950 -0.128 0.000 2.206 451 F HA 0.237 4.743 4.527 -0.034 0.000 0.298 451 F C 1.454 176.975 175.800 -0.464 0.000 1.090 451 F CA 1.100 58.916 58.000 -0.306 0.000 1.323 451 F CB -0.063 38.723 39.000 -0.356 0.000 1.028 451 F HN 0.182 nan 8.300 nan 0.000 0.492 452 F N -0.460 119.521 119.950 0.051 0.000 2.579 452 F HA 0.454 4.933 4.527 -0.081 0.000 0.324 452 F C -2.019 173.787 175.800 0.011 0.000 1.058 452 F CA -2.798 55.206 58.000 0.006 0.000 0.944 452 F CB 0.498 39.510 39.000 0.020 0.000 1.245 452 F HN -0.386 nan 8.300 nan 0.000 0.477 453 P HA 0.062 nan 4.420 nan 0.000 0.272 453 P C 0.690 178.080 177.300 0.150 0.000 1.223 453 P CA -0.268 62.910 63.100 0.130 0.000 0.784 453 P CB 1.068 32.824 31.700 0.094 0.000 0.923 454 L N 2.188 123.473 121.223 0.103 0.000 2.013 454 L HA -0.262 4.038 4.340 -0.066 0.000 0.212 454 L C 2.097 179.038 176.870 0.119 0.000 1.073 454 L CA 2.116 57.019 54.840 0.105 0.000 0.753 454 L CB -1.125 40.979 42.059 0.075 0.000 0.890 454 L HN 0.289 nan 8.230 nan 0.000 0.432 455 E N -0.020 120.238 120.200 0.097 0.000 2.113 455 E HA -0.305 4.005 4.350 -0.066 0.000 0.210 455 E C 2.132 178.790 176.600 0.097 0.000 1.040 455 E CA 2.293 58.745 56.400 0.087 0.000 0.847 455 E CB -0.390 29.351 29.700 0.069 0.000 0.755 455 E HN 0.624 nan 8.360 nan 0.000 0.459 456 E N -0.323 119.947 120.200 0.117 0.000 2.072 456 E HA -0.120 4.191 4.350 -0.066 0.000 0.190 456 E C 2.099 178.723 176.600 0.039 0.000 0.982 456 E CA 0.562 57.031 56.400 0.114 0.000 0.803 456 E CB -0.130 29.678 29.700 0.180 0.000 0.755 456 E HN 0.105 nan 8.360 nan 0.000 0.453 457 L N 1.337 122.596 121.223 0.059 0.000 2.131 457 L HA -0.206 4.094 4.340 -0.066 0.000 0.210 457 L C 2.051 179.098 176.870 0.295 0.000 1.092 457 L CA 1.657 56.562 54.840 0.109 0.000 0.759 457 L CB -0.144 42.048 42.059 0.221 0.000 0.903 457 L HN 0.035 nan 8.230 nan 0.000 0.435 458 Q N -1.224 118.717 119.800 0.236 0.000 2.436 458 Q HA -0.089 4.211 4.340 -0.066 0.000 0.209 458 Q C 1.279 177.334 176.000 0.092 0.000 0.965 458 Q CA 0.798 56.724 55.803 0.205 0.000 0.910 458 Q CB 0.106 28.941 28.738 0.162 0.000 0.980 458 Q HN 0.503 nan 8.270 nan 0.000 0.491 459 N N -0.937 117.796 118.700 0.055 0.000 2.368 459 N HA 0.109 4.809 4.740 -0.066 0.000 0.178 459 N C 1.216 176.734 175.510 0.013 0.000 1.076 459 N CA 0.375 53.416 53.050 -0.015 0.000 0.889 459 N CB 0.422 38.882 38.487 -0.045 0.000 1.040 459 N HN 0.204 nan 8.380 nan 0.000 0.463 460 I N -0.577 119.955 120.570 -0.064 0.000 2.233 460 I HA -0.106 4.024 4.170 -0.066 0.000 0.243 460 I C -0.178 175.559 176.117 -0.633 0.000 1.093 460 I CA 1.113 62.174 61.300 -0.399 0.000 1.380 460 I CB -0.104 37.462 38.000 -0.723 0.000 1.067 460 I HN -0.075 nan 8.210 nan 0.000 0.413 461 F N 0.947 120.852 119.950 -0.076 0.000 2.371 461 F HA 0.358 4.839 4.527 -0.077 0.000 0.343 461 F C -1.852 173.926 175.800 -0.036 0.000 1.150 461 F CA -1.960 55.990 58.000 -0.085 0.000 1.220 461 F CB -0.006 38.895 39.000 -0.165 0.000 1.475 461 F HN -0.213 nan 8.300 nan 0.000 0.521 462 P HA -0.120 nan 4.420 nan 0.000 0.224 462 P C 0.370 177.742 177.300 0.119 0.000 1.142 462 P CA 1.371 64.509 63.100 0.063 0.000 0.778 462 P CB 0.252 31.930 31.700 -0.036 0.000 0.764 463 S N -2.607 113.219 115.700 0.210 0.000 2.530 463 S HA 0.116 4.547 4.470 -0.066 0.000 0.203 463 S C 0.618 175.230 174.600 0.019 0.000 0.787 463 S CA -0.341 57.906 58.200 0.078 0.000 1.015 463 S CB -0.597 62.620 63.200 0.027 0.000 1.687 463 S HN -0.097 nan 8.310 nan 0.000 0.484 464 L N 2.260 123.457 121.223 -0.044 0.000 1.997 464 L HA -0.154 4.146 4.340 -0.066 0.000 0.216 464 L C 1.706 178.541 176.870 -0.058 0.000 1.074 464 L CA 2.345 57.101 54.840 -0.139 0.000 0.763 464 L CB -0.504 41.345 42.059 -0.351 0.000 0.890 464 L HN 0.318 nan 8.230 nan 0.000 0.434 465 D N -0.962 119.455 120.400 0.028 0.000 2.116 465 D HA -0.233 4.367 4.640 -0.066 0.000 0.193 465 D C 2.196 178.529 176.300 0.055 0.000 0.998 465 D CA 1.537 55.581 54.000 0.073 0.000 0.836 465 D CB -0.068 40.817 40.800 0.140 0.000 0.951 465 D HN 0.399 nan 8.370 nan 0.000 0.449 466 E N -0.332 119.912 120.200 0.073 0.000 2.230 466 E HA -0.029 4.282 4.350 -0.066 0.000 0.192 466 E C 1.749 178.404 176.600 0.091 0.000 0.987 466 E CA 0.082 56.555 56.400 0.121 0.000 0.841 466 E CB -0.172 29.638 29.700 0.183 0.000 0.783 466 E HN 0.193 nan 8.360 nan 0.000 0.481 467 L N 0.214 121.441 121.223 0.008 0.000 2.093 467 L HA -0.017 4.283 4.340 -0.066 0.000 0.208 467 L C 1.939 178.855 176.870 0.076 0.000 1.085 467 L CA 1.515 56.345 54.840 -0.018 0.000 0.755 467 L CB -0.409 41.532 42.059 -0.197 0.000 0.904 467 L HN 0.206 nan 8.230 nan 0.000 0.435 468 I N -0.319 120.257 120.570 0.010 0.000 2.127 468 I HA -0.261 3.869 4.170 -0.066 0.000 0.241 468 I C 2.420 178.605 176.117 0.113 0.000 1.075 468 I CA 1.233 62.549 61.300 0.027 0.000 1.334 468 I CB -0.474 37.502 38.000 -0.040 0.000 1.040 468 I HN 0.291 nan 8.210 nan 0.000 0.405 469 E N 0.531 120.792 120.200 0.102 0.000 2.118 469 E HA -0.193 4.118 4.350 -0.066 0.000 0.195 469 E C 2.326 179.028 176.600 0.170 0.000 0.992 469 E CA 1.805 58.278 56.400 0.121 0.000 0.804 469 E CB -0.640 29.126 29.700 0.110 0.000 0.741 469 E HN 0.586 nan 8.360 nan 0.000 0.458 470 V N -0.895 119.148 119.914 0.215 0.000 2.427 470 V HA -0.165 3.915 4.120 -0.066 0.000 0.248 470 V C 2.153 178.375 176.094 0.214 0.000 1.051 470 V CA 1.573 64.009 62.300 0.227 0.000 1.048 470 V CB -0.728 31.252 31.823 0.261 0.000 0.666 470 V HN 0.207 nan 8.190 nan 0.000 0.456 471 H N 0.914 120.158 119.070 0.289 0.000 2.436 471 H HA 0.050 4.566 4.556 -0.066 0.000 0.294 471 H C 2.643 178.117 175.328 0.244 0.000 1.048 471 H CA 1.638 57.897 56.048 0.352 0.000 1.353 471 H CB 0.105 30.097 29.762 0.382 0.000 1.414 471 H HN 0.556 nan 8.280 nan 0.000 0.536 472 S N 1.076 116.939 115.700 0.271 0.000 2.383 472 S HA -0.111 4.320 4.470 -0.066 0.000 0.227 472 S C 2.214 176.887 174.600 0.123 0.000 1.026 472 S CA 0.626 58.919 58.200 0.156 0.000 0.981 472 S CB -0.263 62.998 63.200 0.102 0.000 0.818 472 S HN 0.154 nan 8.310 nan 0.000 0.472 473 L N 1.002 122.304 121.223 0.131 0.000 2.056 473 L HA 0.079 4.380 4.340 -0.066 0.000 0.207 473 L C 1.927 178.870 176.870 0.122 0.000 1.078 473 L CA 1.499 56.395 54.840 0.094 0.000 0.749 473 L CB -0.842 41.259 42.059 0.070 0.000 0.901 473 L HN 0.233 nan 8.230 nan 0.000 0.433 474 F N -0.174 119.749 119.950 -0.045 0.000 2.075 474 F HA -0.228 4.259 4.527 -0.067 0.000 0.297 474 F C 2.239 178.026 175.800 -0.021 0.000 1.113 474 F CA 1.907 59.847 58.000 -0.099 0.000 1.218 474 F CB -0.899 37.984 39.000 -0.194 0.000 0.984 474 F HN 0.193 nan 8.300 nan 0.000 0.472 475 L N 0.875 122.072 121.223 -0.044 0.000 2.013 475 L HA -0.248 4.052 4.340 -0.066 0.000 0.212 475 L C 2.054 178.871 176.870 -0.089 0.000 1.073 475 L CA 2.329 57.095 54.840 -0.124 0.000 0.753 475 L CB -1.269 40.794 42.059 0.006 0.000 0.890 475 L HN 0.074 nan 8.230 nan 0.000 0.432 476 D N -0.506 119.882 120.400 -0.021 0.000 2.123 476 D HA -0.200 4.401 4.640 -0.066 0.000 0.196 476 D C 2.345 178.628 176.300 -0.029 0.000 0.992 476 D CA 1.355 55.345 54.000 -0.016 0.000 0.833 476 D CB -0.138 40.667 40.800 0.007 0.000 0.954 476 D HN 0.394 nan 8.370 nan 0.000 0.455 477 R N -0.013 120.473 120.500 -0.024 0.000 2.081 477 R HA -0.041 4.259 4.340 -0.066 0.000 0.235 477 R C 2.574 178.843 176.300 -0.051 0.000 1.131 477 R CA 0.660 56.751 56.100 -0.016 0.000 0.960 477 R CB -0.324 29.999 30.300 0.038 0.000 0.856 477 R HN 0.228 nan 8.270 nan 0.000 0.436 478 L N -0.006 121.139 121.223 -0.129 0.000 2.093 478 L HA -0.183 4.117 4.340 -0.066 0.000 0.208 478 L C 2.509 179.326 176.870 -0.087 0.000 1.085 478 L CA 1.294 56.047 54.840 -0.145 0.000 0.755 478 L CB -0.287 41.601 42.059 -0.285 0.000 0.904 478 L HN 0.255 nan 8.230 nan 0.000 0.435 479 M N -0.582 118.972 119.600 -0.077 0.000 2.077 479 M HA -0.214 4.227 4.480 -0.066 0.000 0.261 479 M C 2.415 178.696 176.300 -0.031 0.000 1.070 479 M CA 1.632 56.904 55.300 -0.047 0.000 1.125 479 M CB -0.443 32.135 32.600 -0.037 0.000 1.339 479 M HN 0.088 nan 8.290 nan 0.000 0.409 480 K N 0.526 120.910 120.400 -0.027 0.000 2.034 480 K HA -0.280 4.001 4.320 -0.066 0.000 0.214 480 K C 2.167 178.757 176.600 -0.016 0.000 1.051 480 K CA 1.990 58.266 56.287 -0.018 0.000 0.931 480 K CB -0.152 32.340 32.500 -0.014 0.000 0.715 480 K HN -0.002 nan 8.250 nan 0.000 0.446 481 R N 1.234 121.722 120.500 -0.019 0.000 2.091 481 R HA -0.140 4.160 4.340 -0.066 0.000 0.238 481 R C 2.255 178.547 176.300 -0.013 0.000 1.136 481 R CA 1.925 58.017 56.100 -0.013 0.000 0.959 481 R CB -0.531 29.763 30.300 -0.010 0.000 0.856 481 R HN 0.209 nan 8.270 nan 0.000 0.437 482 R N -0.049 120.439 120.500 -0.020 0.000 2.073 482 R HA -0.137 4.163 4.340 -0.066 0.000 0.234 482 R C 2.158 178.451 176.300 -0.012 0.000 1.134 482 R CA 1.901 57.992 56.100 -0.016 0.000 0.952 482 R CB -0.616 29.671 30.300 -0.022 0.000 0.850 482 R HN 0.225 nan 8.270 nan 0.000 0.433 483 Q N 1.133 120.925 119.800 -0.013 0.000 2.152 483 Q HA -0.196 4.104 4.340 -0.066 0.000 0.206 483 Q C 0.125 176.120 176.000 -0.007 0.000 0.985 483 Q CA 2.184 57.981 55.803 -0.010 0.000 0.863 483 Q CB -0.103 28.629 28.738 -0.010 0.000 0.904 483 Q HN 0.720 nan 8.270 nan 0.000 0.422 484 E N -0.399 119.797 120.200 -0.007 0.000 2.364 484 E HA 0.349 4.659 4.350 -0.066 0.000 0.270 484 E C -0.639 175.959 176.600 -0.004 0.000 1.398 484 E CA -0.264 56.132 56.400 -0.005 0.000 1.721 484 E CB 0.318 30.015 29.700 -0.005 0.000 1.525 484 E HN -0.034 nan 8.360 nan 0.000 0.446 490 E N 5.565 125.768 120.200 0.005 0.000 2.301 490 E HA 0.491 4.801 4.350 -0.066 0.000 0.275 490 E C -0.522 176.082 176.600 0.007 0.000 1.030 490 E CA 0.264 56.667 56.400 0.006 0.000 0.852 490 E CB 0.921 30.624 29.700 0.004 0.000 1.060 490 E HN 0.336 nan 8.360 nan 0.000 0.401 491 E N 2.482 122.687 120.200 0.009 0.000 6.822 491 E HA -0.186 4.124 4.350 -0.066 0.000 0.220 491 E C -0.378 176.231 176.600 0.015 0.000 1.203 491 E CA 0.716 57.123 56.400 0.011 0.000 1.484 491 E CB -0.666 29.038 29.700 0.008 0.000 0.945 491 E HN 0.660 nan 8.360 nan 0.000 0.289 492 I N 1.300 121.884 120.570 0.022 0.000 4.779 492 I HA 0.177 4.308 4.170 -0.066 0.000 0.339 492 I C 1.731 177.875 176.117 0.045 0.000 1.293 492 I CA 0.689 62.009 61.300 0.033 0.000 1.324 492 I CB 0.296 38.319 38.000 0.038 0.000 1.424 492 I HN 0.550 nan 8.210 nan 0.000 0.489 493 G N 1.691 110.512 108.800 0.035 0.000 2.440 493 G HA2 -0.313 3.607 3.960 -0.066 0.000 0.218 493 G HA3 -0.313 3.607 3.960 -0.066 0.000 0.218 493 G C 1.213 176.134 174.900 0.034 0.000 1.154 493 G CA 1.328 46.449 45.100 0.036 0.000 0.767 493 G HN 0.586 nan 8.290 nan 0.000 0.552 494 D N 0.778 121.193 120.400 0.025 0.000 2.178 494 D HA -0.101 4.499 4.640 -0.066 0.000 0.201 494 D C 2.406 178.720 176.300 0.023 0.000 0.980 494 D CA 1.085 55.095 54.000 0.017 0.000 0.842 494 D CB -0.716 40.090 40.800 0.010 0.000 0.948 494 D HN 0.272 nan 8.370 nan 0.000 0.472 495 V N 0.533 120.472 119.914 0.042 0.000 2.229 495 V HA -0.213 3.868 4.120 -0.066 0.000 0.243 495 V C 2.717 178.866 176.094 0.093 0.000 1.042 495 V CA 1.094 63.434 62.300 0.066 0.000 1.000 495 V CB -0.689 31.180 31.823 0.077 0.000 0.637 495 V HN 0.113 nan 8.190 nan 0.000 0.446 496 L N -0.703 120.605 121.223 0.142 0.000 2.054 496 L HA -0.266 4.034 4.340 -0.066 0.000 0.220 496 L C 2.269 179.168 176.870 0.048 0.000 1.081 496 L CA 1.930 56.859 54.840 0.149 0.000 0.780 496 L CB -1.061 41.092 42.059 0.157 0.000 0.893 496 L HN 0.254 nan 8.230 nan 0.000 0.438 497 L N -1.458 119.783 121.223 0.030 0.000 2.275 497 L HA -0.110 4.190 4.340 -0.066 0.000 0.215 497 L C 2.349 179.193 176.870 -0.043 0.000 1.119 497 L CA 1.126 55.968 54.840 0.004 0.000 0.790 497 L CB -0.485 41.578 42.059 0.005 0.000 0.919 497 L HN 0.264 nan 8.230 nan 0.000 0.443 498 A N -1.143 121.641 122.820 -0.061 0.000 2.119 498 A HA -0.094 4.187 4.320 -0.066 0.000 0.216 498 A C 2.391 179.871 177.584 -0.173 0.000 1.152 498 A CA 0.953 52.941 52.037 -0.082 0.000 0.708 498 A CB -0.234 18.739 19.000 -0.044 0.000 0.805 498 A HN 0.329 nan 8.150 nan 0.000 0.460 499 R N -2.525 117.763 120.500 -0.354 0.000 2.419 499 R HA 0.222 4.523 4.340 -0.066 0.000 0.235 499 R C 0.204 176.031 176.300 -0.787 0.000 0.899 499 R CA 0.168 55.904 56.100 -0.606 0.000 1.048 499 R CB 0.280 30.091 30.300 -0.814 0.000 1.182 499 R HN 0.450 nan 8.270 nan 0.000 0.544 500 F N -0.045 119.655 119.950 -0.416 0.000 2.731 500 F HA 0.256 4.743 4.527 -0.066 0.000 0.298 500 F C 0.238 175.923 175.800 -0.192 0.000 1.106 500 F CA -0.300 57.473 58.000 -0.379 0.000 1.329 500 F CB 0.448 39.187 39.000 -0.435 0.000 1.100 500 F HN -0.074 nan 8.300 nan 0.000 0.592 501 D N -1.326 119.083 120.400 0.014 0.000 2.490 501 D HA 0.518 5.118 4.640 -0.066 0.000 0.232 501 D C 0.452 176.751 176.300 -0.002 0.000 1.053 501 D CA 0.478 54.487 54.000 0.014 0.000 0.914 501 D CB 1.698 42.504 40.800 0.010 0.000 1.431 501 D HN 0.226 nan 8.370 nan 0.000 0.483 502 G N 0.962 109.766 108.800 0.006 0.000 2.539 502 G HA2 -0.119 3.802 3.960 -0.066 0.000 0.256 502 G HA3 -0.119 3.802 3.960 -0.066 0.000 0.256 502 G C 1.049 175.959 174.900 0.016 0.000 1.233 502 G CA 0.668 45.771 45.100 0.004 0.000 0.936 502 G HN 1.156 nan 8.290 nan 0.000 0.571 503 A N -1.407 121.421 122.820 0.012 0.000 1.877 503 A HA 0.082 4.363 4.320 -0.066 0.000 0.216 503 A C 2.133 179.752 177.584 0.059 0.000 1.186 503 A CA 2.467 54.521 52.037 0.029 0.000 0.620 503 A CB -0.533 18.470 19.000 0.004 0.000 0.822 503 A HN 0.692 nan 8.150 nan 0.000 0.443 504 E N -0.198 120.015 120.200 0.022 0.000 2.204 504 E HA -0.106 4.205 4.350 -0.066 0.000 0.195 504 E C 2.084 178.734 176.600 0.084 0.000 0.990 504 E CA 0.978 57.402 56.400 0.041 0.000 0.821 504 E CB -0.717 28.957 29.700 -0.042 0.000 0.750 504 E HN 0.587 nan 8.360 nan 0.000 0.477 505 G N 0.442 109.265 108.800 0.038 0.000 2.404 505 G HA2 -0.228 3.692 3.960 -0.066 0.000 0.215 505 G HA3 -0.228 3.692 3.960 -0.066 0.000 0.215 505 G C 1.863 176.838 174.900 0.125 0.000 1.174 505 G CA 0.864 46.000 45.100 0.060 0.000 0.780 505 G HN 0.236 nan 8.290 nan 0.000 0.537 506 S N -0.866 114.894 115.700 0.100 0.000 2.419 506 S HA -0.085 4.345 4.470 -0.066 0.000 0.233 506 S C 1.713 176.390 174.600 0.128 0.000 1.016 506 S CA 0.815 59.061 58.200 0.077 0.000 0.974 506 S CB -0.266 62.971 63.200 0.063 0.000 0.786 506 S HN 0.620 nan 8.310 nan 0.000 0.492 507 W N 0.779 122.085 121.300 0.010 0.000 2.407 507 W HA -0.130 4.490 4.660 -0.067 0.000 0.305 507 W C 1.834 178.366 176.519 0.022 0.000 1.196 507 W CA 0.682 58.032 57.345 0.009 0.000 1.311 507 W CB -0.628 28.834 29.460 0.003 0.000 1.135 507 W HN 0.346 nan 8.180 nan 0.000 0.514 508 F N 2.034 122.004 119.950 0.034 0.000 2.091 508 F HA -0.312 4.176 4.527 -0.064 0.000 0.299 508 F C 2.808 178.556 175.800 -0.088 0.000 1.103 508 F CA 2.818 60.765 58.000 -0.088 0.000 1.228 508 F CB -0.862 38.037 39.000 -0.169 0.000 0.984 508 F HN -0.046 nan 8.300 nan 0.000 0.477 509 Q N 0.431 120.289 119.800 0.097 0.000 2.030 509 Q HA -0.315 3.985 4.340 -0.066 0.000 0.204 509 Q C 2.395 178.326 176.000 -0.116 0.000 0.986 509 Q CA 2.240 58.052 55.803 0.014 0.000 0.843 509 Q CB -0.292 28.441 28.738 -0.008 0.000 0.904 509 Q HN 0.489 nan 8.270 nan 0.000 0.420 510 K N -0.121 120.162 120.400 -0.194 0.000 2.044 510 K HA -0.193 4.088 4.320 -0.066 0.000 0.210 510 K C 1.959 178.353 176.600 -0.343 0.000 1.049 510 K CA 1.713 57.841 56.287 -0.266 0.000 0.927 510 K CB -0.097 32.172 32.500 -0.386 0.000 0.713 510 K HN 0.194 nan 8.250 nan 0.000 0.443 511 I N 0.612 120.871 120.570 -0.519 0.000 2.277 511 I HA -0.158 3.973 4.170 -0.066 0.000 0.243 511 I C 2.553 178.507 176.117 -0.271 0.000 1.094 511 I CA 1.195 62.225 61.300 -0.450 0.000 1.393 511 I CB -1.308 36.363 38.000 -0.549 0.000 1.078 511 I HN 0.316 nan 8.210 nan 0.000 0.417 512 S N 0.770 116.245 115.700 -0.376 0.000 2.383 512 S HA -0.189 4.241 4.470 -0.066 0.000 0.229 512 S C 2.327 176.899 174.600 -0.046 0.000 1.030 512 S CA 2.271 60.318 58.200 -0.254 0.000 1.002 512 S CB -0.262 62.645 63.200 -0.489 0.000 0.829 512 S HN 0.589 nan 8.310 nan 0.000 0.467 513 S N 0.739 116.406 115.700 -0.054 0.000 2.414 513 S HA 0.048 4.479 4.470 -0.066 0.000 0.227 513 S C 1.982 176.574 174.600 -0.013 0.000 1.022 513 S CA 0.466 58.669 58.200 0.006 0.000 0.958 513 S CB -0.474 62.761 63.200 0.059 0.000 0.797 513 S HN 0.588 nan 8.310 nan 0.000 0.493 514 R N -0.390 120.090 120.500 -0.035 0.000 2.083 514 R HA -0.032 4.268 4.340 -0.066 0.000 0.237 514 R C 2.125 178.424 176.300 -0.002 0.000 1.137 514 R CA 1.868 57.943 56.100 -0.041 0.000 0.951 514 R CB -0.634 29.629 30.300 -0.061 0.000 0.851 514 R HN 0.563 nan 8.270 nan 0.000 0.434 515 F N 0.448 120.344 119.950 -0.090 0.000 2.171 515 F HA -0.238 4.248 4.527 -0.068 0.000 0.300 515 F C 2.130 177.901 175.800 -0.047 0.000 1.090 515 F CA 1.218 59.182 58.000 -0.060 0.000 1.293 515 F CB -0.097 38.879 39.000 -0.040 0.000 1.013 515 F HN 0.019 nan 8.300 nan 0.000 0.486 516 C N -0.505 118.847 119.300 0.087 0.000 2.475 516 C HA -0.079 4.341 4.460 -0.066 0.000 0.279 516 C C 2.914 177.852 174.990 -0.086 0.000 1.322 516 C CA 1.254 60.284 59.018 0.020 0.000 1.734 516 C CB -1.240 26.551 27.740 0.086 0.000 2.005 516 C HN 0.509 nan 8.230 nan 0.000 0.495 517 S N 0.675 116.318 115.700 -0.095 0.000 2.387 517 S HA -0.161 4.269 4.470 -0.066 0.000 0.230 517 S C 1.702 176.218 174.600 -0.140 0.000 1.035 517 S CA 1.216 59.346 58.200 -0.116 0.000 1.014 517 S CB -0.302 62.823 63.200 -0.126 0.000 0.836 517 S HN 0.617 nan 8.310 nan 0.000 0.466 518 R N 0.943 121.328 120.500 -0.192 0.000 2.356 518 R HA 0.179 4.480 4.340 -0.066 0.000 0.234 518 R C 2.069 178.268 176.300 -0.168 0.000 0.929 518 R CA -0.104 55.889 56.100 -0.180 0.000 1.084 518 R CB -0.116 30.046 30.300 -0.230 0.000 1.105 518 R HN 0.546 nan 8.270 nan 0.000 0.515 519 Q N 0.801 120.479 119.800 -0.203 0.000 2.061 519 Q HA -0.167 4.133 4.340 -0.066 0.000 0.204 519 Q C 1.358 177.289 176.000 -0.115 0.000 0.984 519 Q CA 2.260 57.948 55.803 -0.190 0.000 0.846 519 Q CB 0.142 28.804 28.738 -0.126 0.000 0.902 519 Q HN 0.182 nan 8.270 nan 0.000 0.421 520 S N 0.271 115.935 115.700 -0.060 0.000 2.383 520 S HA -0.132 4.298 4.470 -0.066 0.000 0.227 520 S C 1.438 176.027 174.600 -0.018 0.000 1.026 520 S CA 1.092 59.271 58.200 -0.036 0.000 0.981 520 S CB -0.507 62.682 63.200 -0.017 0.000 0.818 520 S HN 0.456 nan 8.310 nan 0.000 0.472 521 F N 2.997 122.856 119.950 -0.152 0.000 2.031 521 F HA -0.106 4.379 4.527 -0.071 0.000 0.295 521 F C 2.496 178.189 175.800 -0.178 0.000 1.133 521 F CA 1.138 59.048 58.000 -0.151 0.000 1.188 521 F CB -1.088 37.812 39.000 -0.167 0.000 0.974 521 F HN 0.173 nan 8.300 nan 0.000 0.473 522 A N 0.846 123.572 122.820 -0.156 0.000 1.915 522 A HA -0.263 4.017 4.320 -0.066 0.000 0.220 522 A C 2.344 179.740 177.584 -0.313 0.000 1.198 522 A CA 2.477 54.305 52.037 -0.349 0.000 0.647 522 A CB -1.464 17.294 19.000 -0.405 0.000 0.825 522 A HN 0.566 nan 8.150 nan 0.000 0.456 523 L N -0.643 120.452 121.223 -0.212 0.000 2.072 523 L HA -0.197 4.104 4.340 -0.066 0.000 0.205 523 L C 2.803 179.595 176.870 -0.129 0.000 1.079 523 L CA 1.727 56.482 54.840 -0.142 0.000 0.752 523 L CB -0.668 41.332 42.059 -0.098 0.000 0.906 523 L HN 0.769 nan 8.230 nan 0.000 0.436 524 E N -0.502 119.604 120.200 -0.157 0.000 2.072 524 E HA -0.260 4.050 4.350 -0.066 0.000 0.191 524 E C 2.043 178.534 176.600 -0.182 0.000 0.985 524 E CA 0.849 57.164 56.400 -0.141 0.000 0.801 524 E CB -0.253 29.372 29.700 -0.126 0.000 0.750 524 E HN 0.400 nan 8.360 nan 0.000 0.452 525 Q N 0.703 120.300 119.800 -0.339 0.000 2.096 525 Q HA -0.107 4.193 4.340 -0.066 0.000 0.204 525 Q C 2.444 178.394 176.000 -0.082 0.000 0.982 525 Q CA 1.298 56.903 55.803 -0.330 0.000 0.850 525 Q CB -0.217 28.128 28.738 -0.655 0.000 0.901 525 Q HN 0.458 nan 8.270 nan 0.000 0.422 526 L N 0.026 121.219 121.223 -0.049 0.000 2.131 526 L HA -0.100 4.200 4.340 -0.066 0.000 0.206 526 L C 2.544 179.533 176.870 0.199 0.000 1.087 526 L CA 0.805 55.748 54.840 0.171 0.000 0.767 526 L CB -0.294 41.856 42.059 0.152 0.000 0.917 526 L HN 0.134 nan 8.230 nan 0.000 0.441 527 K N 0.349 120.791 120.400 0.069 0.000 2.057 527 K HA -0.180 4.101 4.320 -0.066 0.000 0.207 527 K C 2.174 178.808 176.600 0.058 0.000 1.049 527 K CA 1.290 57.611 56.287 0.057 0.000 0.931 527 K CB -0.088 32.416 32.500 0.007 0.000 0.714 527 K HN 0.267 nan 8.250 nan 0.000 0.440 528 A N 1.581 124.413 122.820 0.020 0.000 1.851 528 A HA -0.224 4.057 4.320 -0.066 0.000 0.216 528 A C 1.968 179.562 177.584 0.018 0.000 1.195 528 A CA 1.792 53.831 52.037 0.004 0.000 0.622 528 A CB -0.508 18.472 19.000 -0.032 0.000 0.831 528 A HN 0.241 nan 8.150 nan 0.000 0.444 529 K N -0.740 119.662 120.400 0.003 0.000 2.209 529 K HA -0.171 4.110 4.320 -0.066 0.000 0.204 529 K C 2.285 179.014 176.600 0.215 0.000 1.048 529 K CA 1.525 57.761 56.287 -0.085 0.000 0.940 529 K CB -0.157 31.982 32.500 -0.603 0.000 0.729 529 K HN 0.655 nan 8.250 nan 0.000 0.451 530 Q N -0.234 119.772 119.800 0.344 0.000 2.079 530 Q HA -0.103 4.197 4.340 -0.066 0.000 0.200 530 Q C 2.027 178.100 176.000 0.120 0.000 0.974 530 Q CA 1.263 57.221 55.803 0.258 0.000 0.840 530 Q CB 0.078 28.904 28.738 0.147 0.000 0.898 530 Q HN 0.207 nan 8.270 nan 0.000 0.430 531 R N 0.181 120.729 120.500 0.080 0.000 2.119 531 R HA -0.057 4.243 4.340 -0.066 0.000 0.222 531 R C 2.134 178.455 176.300 0.035 0.000 1.088 531 R CA 1.098 57.225 56.100 0.045 0.000 0.984 531 R CB 0.029 30.346 30.300 0.028 0.000 0.884 531 R HN 0.026 nan 8.270 nan 0.000 0.447 532 K N 0.632 121.049 120.400 0.029 0.000 2.137 532 K HA -0.073 4.207 4.320 -0.066 0.000 0.202 532 K C -0.076 176.536 176.600 0.021 0.000 1.052 532 K CA 1.056 57.350 56.287 0.011 0.000 0.961 532 K CB 0.319 32.811 32.500 -0.014 0.000 0.741 532 K HN -0.126 nan 8.250 nan 0.000 0.452 533 D N 0.288 120.713 120.400 0.042 0.000 2.440 533 D HA 0.178 4.778 4.640 -0.066 0.000 0.239 533 D C -1.951 174.409 176.300 0.101 0.000 1.084 533 D CA -2.716 51.322 54.000 0.063 0.000 0.843 533 D CB 1.863 42.692 40.800 0.049 0.000 1.097 533 D HN -0.052 nan 8.370 nan 0.000 0.531 534 P HA -0.124 nan 4.420 nan 0.000 0.221 534 P C 1.364 178.728 177.300 0.107 0.000 1.150 534 P CA 0.503 63.649 63.100 0.077 0.000 0.800 534 P CB 0.459 32.193 31.700 0.057 0.000 0.787 535 R N -0.883 119.709 120.500 0.153 0.000 2.096 535 R HA -0.136 4.164 4.340 -0.066 0.000 0.235 535 R C 2.163 178.633 176.300 0.283 0.000 1.127 535 R CA 1.101 57.338 56.100 0.229 0.000 0.968 535 R CB -0.770 29.694 30.300 0.274 0.000 0.861 535 R HN 0.052 nan 8.270 nan 0.000 0.440 536 F N 0.561 120.505 119.950 -0.009 0.000 2.206 536 F HA -0.157 4.339 4.527 -0.053 0.000 0.298 536 F C 2.323 178.078 175.800 -0.075 0.000 1.090 536 F CA 1.109 58.899 58.000 -0.349 0.000 1.323 536 F CB -0.738 37.941 39.000 -0.535 0.000 1.028 536 F HN 0.107 nan 8.300 nan 0.000 0.492 537 C N 0.419 119.672 119.300 -0.079 0.000 2.429 537 C HA -0.022 4.398 4.460 -0.066 0.000 0.277 537 C C 3.095 178.030 174.990 -0.092 0.000 1.262 537 C CA 1.372 60.316 59.018 -0.124 0.000 1.733 537 C CB -1.740 25.991 27.740 -0.015 0.000 2.010 537 C HN 0.579 nan 8.230 nan 0.000 0.483 538 A N -0.701 122.115 122.820 -0.006 0.000 1.933 538 A HA -0.133 4.148 4.320 -0.066 0.000 0.218 538 A C 1.973 179.567 177.584 0.017 0.000 1.175 538 A CA 1.772 53.820 52.037 0.017 0.000 0.628 538 A CB -0.980 18.058 19.000 0.065 0.000 0.814 538 A HN 0.699 nan 8.150 nan 0.000 0.444 539 F N 0.623 120.506 119.950 -0.112 0.000 2.146 539 F HA -0.132 4.378 4.527 -0.028 0.000 0.298 539 F C 2.127 177.829 175.800 -0.164 0.000 1.096 539 F CA 1.987 59.931 58.000 -0.093 0.000 1.275 539 F CB -0.210 38.759 39.000 -0.052 0.000 1.008 539 F HN 0.027 nan 8.300 nan 0.000 0.480 540 V N 0.391 120.140 119.914 -0.274 0.000 2.323 540 V HA -0.275 3.806 4.120 -0.066 0.000 0.244 540 V C 2.352 178.359 176.094 -0.145 0.000 1.041 540 V CA 2.034 64.196 62.300 -0.229 0.000 1.025 540 V CB -0.926 30.735 31.823 -0.271 0.000 0.656 540 V HN 0.347 nan 8.190 nan 0.000 0.451 541 Q N -0.367 119.357 119.800 -0.128 0.000 2.096 541 Q HA -0.291 4.009 4.340 -0.066 0.000 0.208 541 Q C 2.444 178.385 176.000 -0.099 0.000 0.993 541 Q CA 2.152 57.907 55.803 -0.079 0.000 0.862 541 Q CB -0.193 28.511 28.738 -0.058 0.000 0.915 541 Q HN 0.603 nan 8.270 nan 0.000 0.416 542 E N -0.613 119.492 120.200 -0.158 0.000 2.230 542 E HA -0.074 4.236 4.350 -0.066 0.000 0.192 542 E C 1.607 178.061 176.600 -0.244 0.000 0.987 542 E CA 0.770 57.070 56.400 -0.167 0.000 0.841 542 E CB 0.165 29.776 29.700 -0.148 0.000 0.783 542 E HN 0.329 nan 8.360 nan 0.000 0.481 543 A N 1.117 123.704 122.820 -0.388 0.000 1.903 543 A HA -0.073 4.208 4.320 -0.066 0.000 0.213 543 A C 1.852 179.308 177.584 -0.214 0.000 1.185 543 A CA 0.814 52.550 52.037 -0.502 0.000 0.628 543 A CB -0.299 18.075 19.000 -1.043 0.000 0.830 543 A HN 0.199 nan 8.150 nan 0.000 0.446 544 E N 0.599 120.803 120.200 0.007 0.000 2.401 544 E HA -0.124 4.186 4.350 -0.066 0.000 0.199 544 E C 1.767 178.389 176.600 0.037 0.000 1.023 544 E CA 1.102 57.586 56.400 0.141 0.000 0.859 544 E CB -0.136 29.636 29.700 0.120 0.000 0.780 544 E HN 0.746 nan 8.360 nan 0.000 0.523 545 S N 0.213 115.897 115.700 -0.027 0.000 2.575 545 S HA 0.083 4.513 4.470 -0.066 0.000 0.215 545 S C 0.718 175.297 174.600 -0.034 0.000 0.966 545 S CA -0.395 57.789 58.200 -0.028 0.000 0.911 545 S CB 0.179 63.354 63.200 -0.041 0.000 0.780 545 S HN 0.016 nan 8.310 nan 0.000 0.514 546 R N 2.299 122.770 120.500 -0.048 0.000 2.438 546 R HA 0.235 4.535 4.340 -0.066 0.000 0.287 546 R C -1.454 174.836 176.300 -0.016 0.000 1.077 546 R CA -1.699 54.371 56.100 -0.049 0.000 1.034 546 R CB 0.268 30.515 30.300 -0.089 0.000 0.993 546 R HN 0.212 nan 8.270 nan 0.000 0.459 547 P HA -0.230 nan 4.420 nan 0.000 0.216 547 P C 0.638 177.943 177.300 0.009 0.000 1.157 547 P CA 1.448 64.547 63.100 -0.001 0.000 0.880 547 P CB 0.065 31.763 31.700 -0.004 0.000 0.791 548 R N -0.973 119.531 120.500 0.007 0.000 2.332 548 R HA -0.134 4.166 4.340 -0.066 0.000 0.239 548 R C 2.218 178.543 176.300 0.042 0.000 1.160 548 R CA 1.115 57.226 56.100 0.019 0.000 1.020 548 R CB -0.927 29.381 30.300 0.013 0.000 0.859 548 R HN 0.290 nan 8.270 nan 0.000 0.478 549 C N -0.502 118.829 119.300 0.051 0.000 2.468 549 C HA 0.103 4.523 4.460 -0.066 0.000 0.277 549 C C 0.768 175.792 174.990 0.057 0.000 1.400 549 C CA -0.188 58.880 59.018 0.085 0.000 1.770 549 C CB -0.682 27.123 27.740 0.109 0.000 1.905 549 C HN 0.554 nan 8.230 nan 0.000 0.519 550 R N -0.158 120.365 120.500 0.037 0.000 3.267 550 R HA -0.199 4.101 4.340 -0.066 0.000 0.254 550 R C 0.425 176.741 176.300 0.027 0.000 0.993 550 R CA 0.262 56.379 56.100 0.028 0.000 0.670 550 R CB -1.632 28.684 30.300 0.027 0.000 1.125 550 R HN 0.622 nan 8.270 nan 0.000 0.434 551 R N -2.472 118.043 120.500 0.026 0.000 4.023 551 R HA -0.246 4.054 4.340 -0.066 0.000 0.368 551 R C -0.148 176.165 176.300 0.022 0.000 1.187 551 R CA 1.461 57.574 56.100 0.021 0.000 1.089 551 R CB -1.015 29.294 30.300 0.015 0.000 1.574 551 R HN 0.229 nan 8.270 nan 0.000 0.564 552 L N 1.068 122.308 121.223 0.029 0.000 2.399 552 L HA 0.235 4.536 4.340 -0.066 0.000 0.266 552 L C 0.851 177.735 176.870 0.022 0.000 1.114 552 L CA 0.457 55.310 54.840 0.022 0.000 0.804 552 L CB 1.258 43.330 42.059 0.022 0.000 1.146 552 L HN 0.023 nan 8.230 nan 0.000 0.451 553 Q N 0.663 120.461 119.800 -0.003 0.000 2.215 553 Q HA 0.206 4.506 4.340 -0.066 0.000 0.256 553 Q C 0.652 176.591 176.000 -0.101 0.000 0.972 553 Q CA -0.855 54.934 55.803 -0.024 0.000 0.889 553 Q CB 1.781 30.508 28.738 -0.020 0.000 1.281 553 Q HN 0.494 nan 8.270 nan 0.000 0.456 554 L N 2.702 123.806 121.223 -0.198 0.000 2.081 554 L HA -0.250 4.050 4.340 -0.066 0.000 0.212 554 L C 1.953 178.718 176.870 -0.174 0.000 1.080 554 L CA 2.122 56.735 54.840 -0.378 0.000 0.754 554 L CB -0.406 41.381 42.059 -0.452 0.000 0.893 554 L HN 0.657 nan 8.230 nan 0.000 0.433 555 K N -2.185 118.157 120.400 -0.097 0.000 2.362 555 K HA -0.101 4.179 4.320 -0.066 0.000 0.200 555 K C 1.052 177.630 176.600 -0.038 0.000 1.046 555 K CA 1.417 57.670 56.287 -0.057 0.000 0.952 555 K CB -0.300 32.177 32.500 -0.038 0.000 0.753 555 K HN 0.304 nan 8.250 nan 0.000 0.466 556 D N 0.661 121.038 120.400 -0.037 0.000 2.301 556 D HA 0.071 4.671 4.640 -0.066 0.000 0.206 556 D C 1.851 178.152 176.300 0.001 0.000 0.979 556 D CA 0.751 54.743 54.000 -0.012 0.000 0.874 556 D CB 0.087 40.883 40.800 -0.007 0.000 0.968 556 D HN 0.257 nan 8.370 nan 0.000 0.510 557 M N 0.126 119.715 119.600 -0.018 0.000 2.134 557 M HA 0.016 4.457 4.480 -0.066 0.000 0.262 557 M C 2.246 178.592 176.300 0.076 0.000 1.076 557 M CA 0.901 56.208 55.300 0.011 0.000 1.143 557 M CB -0.059 32.521 32.600 -0.034 0.000 1.346 557 M HN -0.092 nan 8.290 nan 0.000 0.421 558 I N 0.812 121.430 120.570 0.081 0.000 2.143 558 I HA -0.249 3.882 4.170 -0.066 0.000 0.245 558 I C -0.687 175.534 176.117 0.174 0.000 1.068 558 I CA 1.447 62.841 61.300 0.157 0.000 1.326 558 I CB -1.890 36.121 38.000 0.017 0.000 1.028 558 I HN 0.207 nan 8.210 nan 0.000 0.412 559 P HA -0.016 nan 4.420 nan 0.000 0.258 559 P C 0.992 178.361 177.300 0.116 0.000 1.403 559 P CA 0.881 64.034 63.100 0.088 0.000 0.826 559 P CB -0.508 31.215 31.700 0.037 0.000 1.414 560 T N -3.902 110.747 114.554 0.157 0.000 3.035 560 T HA -0.040 4.270 4.350 -0.066 0.000 0.259 560 T C 1.762 176.596 174.700 0.223 0.000 1.078 560 T CA 0.473 62.672 62.100 0.166 0.000 1.132 560 T CB -0.361 68.614 68.868 0.178 0.000 0.900 560 T HN -0.043 nan 8.240 nan 0.000 0.480 561 E N 1.547 121.917 120.200 0.282 0.000 2.058 561 E HA -0.156 4.155 4.350 -0.066 0.000 0.194 561 E C 2.044 178.751 176.600 0.178 0.000 0.997 561 E CA 1.347 57.901 56.400 0.258 0.000 0.801 561 E CB -0.592 29.258 29.700 0.249 0.000 0.746 561 E HN 0.455 nan 8.360 nan 0.000 0.450 562 M N 0.496 120.196 119.600 0.168 0.000 2.082 562 M HA -0.225 4.216 4.480 -0.066 0.000 0.258 562 M C 2.120 178.457 176.300 0.061 0.000 1.071 562 M CA 2.049 57.414 55.300 0.110 0.000 1.103 562 M CB -0.547 32.103 32.600 0.083 0.000 1.307 562 M HN 0.149 nan 8.290 nan 0.000 0.409 563 Q N -0.919 118.904 119.800 0.038 0.000 2.152 563 Q HA -0.256 4.045 4.340 -0.066 0.000 0.206 563 Q C 2.179 178.135 176.000 -0.073 0.000 0.985 563 Q CA 1.912 57.711 55.803 -0.006 0.000 0.863 563 Q CB -0.288 28.451 28.738 0.000 0.000 0.904 563 Q HN 0.369 nan 8.270 nan 0.000 0.422 564 R N 0.659 121.080 120.500 -0.132 0.000 2.096 564 R HA -0.161 4.140 4.340 -0.066 0.000 0.229 564 R C 1.851 177.978 176.300 -0.289 0.000 1.134 564 R CA 1.453 57.354 56.100 -0.332 0.000 0.917 564 R CB -1.033 28.941 30.300 -0.543 0.000 0.832 564 R HN 0.181 nan 8.270 nan 0.000 0.430 565 L N 0.661 121.897 121.223 0.022 0.000 2.151 565 L HA -0.279 4.022 4.340 -0.066 0.000 0.219 565 L C 2.344 179.294 176.870 0.133 0.000 1.083 565 L CA 2.614 57.606 54.840 0.254 0.000 0.782 565 L CB -1.477 40.743 42.059 0.269 0.000 0.891 565 L HN 0.677 nan 8.230 nan 0.000 0.439 566 T N -5.151 109.418 114.554 0.026 0.000 3.067 566 T HA -0.048 4.263 4.350 -0.066 0.000 0.257 566 T C 1.785 176.472 174.700 -0.022 0.000 1.105 566 T CA 0.266 62.375 62.100 0.015 0.000 1.104 566 T CB 0.007 68.881 68.868 0.010 0.000 0.925 566 T HN 0.116 nan 8.240 nan 0.000 0.498 567 K N 0.037 120.377 120.400 -0.100 0.000 2.314 567 K HA 0.147 4.427 4.320 -0.066 0.000 0.198 567 K C 1.572 178.135 176.600 -0.062 0.000 1.045 567 K CA 0.379 56.601 56.287 -0.108 0.000 0.988 567 K CB -0.364 32.033 32.500 -0.172 0.000 0.783 567 K HN 0.431 nan 8.250 nan 0.000 0.484 568 Y N 1.224 121.522 120.300 -0.003 0.000 2.145 568 Y HA -0.131 4.379 4.550 -0.067 0.000 0.286 568 Y C -0.636 175.191 175.900 -0.121 0.000 1.145 568 Y CA 1.037 59.099 58.100 -0.063 0.000 1.148 568 Y CB -1.670 36.689 38.460 -0.169 0.000 0.981 568 Y HN 0.121 nan 8.280 nan 0.000 0.507 569 P HA -0.124 nan 4.420 nan 0.000 0.216 569 P C 1.726 179.025 177.300 -0.001 0.000 1.153 569 P CA 1.063 64.150 63.100 -0.022 0.000 0.844 569 P CB -0.003 31.680 31.700 -0.028 0.000 0.787 570 L N -1.183 120.044 121.223 0.007 0.000 1.997 570 L HA -0.218 4.082 4.340 -0.066 0.000 0.216 570 L C 2.422 179.302 176.870 0.017 0.000 1.074 570 L CA 1.962 56.805 54.840 0.006 0.000 0.763 570 L CB -1.488 40.571 42.059 -0.000 0.000 0.890 570 L HN -0.072 nan 8.230 nan 0.000 0.434 571 L N -2.258 118.988 121.223 0.038 0.000 2.044 571 L HA -0.196 4.104 4.340 -0.066 0.000 0.205 571 L C 2.284 179.189 176.870 0.059 0.000 1.075 571 L CA 0.617 55.492 54.840 0.058 0.000 0.747 571 L CB -0.382 41.737 42.059 0.101 0.000 0.903 571 L HN 0.194 nan 8.230 nan 0.000 0.435 572 L N -0.751 120.506 121.223 0.057 0.000 2.156 572 L HA -0.149 4.151 4.340 -0.066 0.000 0.208 572 L C 2.553 179.428 176.870 0.008 0.000 1.095 572 L CA 1.461 56.320 54.840 0.033 0.000 0.770 572 L CB -0.562 41.489 42.059 -0.013 0.000 0.914 572 L HN 0.229 nan 8.230 nan 0.000 0.439 573 Q N -0.991 118.809 119.800 -0.001 0.000 2.096 573 Q HA -0.192 4.108 4.340 -0.066 0.000 0.204 573 Q C 2.038 178.039 176.000 0.001 0.000 0.982 573 Q CA 1.945 57.744 55.803 -0.006 0.000 0.850 573 Q CB -0.162 28.570 28.738 -0.009 0.000 0.901 573 Q HN 0.625 nan 8.270 nan 0.000 0.422 574 S N -0.984 114.721 115.700 0.009 0.000 2.575 574 S HA 0.130 4.560 4.470 -0.066 0.000 0.215 574 S C 1.597 176.206 174.600 0.014 0.000 0.966 574 S CA -0.111 58.095 58.200 0.010 0.000 0.911 574 S CB 0.064 63.270 63.200 0.010 0.000 0.780 574 S HN 0.229 nan 8.310 nan 0.000 0.514 575 I N 1.866 122.448 120.570 0.020 0.000 2.480 575 I HA 0.081 4.212 4.170 -0.066 0.000 0.251 575 I C 2.728 178.855 176.117 0.016 0.000 1.124 575 I CA 0.869 62.183 61.300 0.023 0.000 1.444 575 I CB -0.679 37.343 38.000 0.036 0.000 1.098 575 I HN 0.460 nan 8.210 nan 0.000 0.428 576 G N 1.084 109.890 108.800 0.011 0.000 2.484 576 G HA2 -0.287 3.633 3.960 -0.066 0.000 0.215 576 G HA3 -0.287 3.633 3.960 -0.066 0.000 0.215 576 G C 1.456 176.358 174.900 0.003 0.000 1.219 576 G CA 0.780 45.883 45.100 0.005 0.000 0.791 576 G HN 0.542 nan 8.290 nan 0.000 0.550 577 Q N -0.056 119.745 119.800 0.001 0.000 2.508 577 Q HA -0.000 4.300 4.340 -0.066 0.000 0.214 577 Q C 1.104 177.105 176.000 0.002 0.000 0.979 577 Q CA 1.014 56.817 55.803 0.000 0.000 0.911 577 Q CB -0.224 28.513 28.738 -0.001 0.000 0.969 577 Q HN 0.429 nan 8.270 nan 0.000 0.504 578 N N 0.501 119.203 118.700 0.005 0.000 2.204 578 N HA 0.088 4.788 4.740 -0.066 0.000 0.219 578 N C -0.744 174.770 175.510 0.006 0.000 1.151 578 N CA 0.106 53.160 53.050 0.005 0.000 0.867 578 N CB 1.089 39.580 38.487 0.007 0.000 1.043 578 N HN 0.083 nan 8.380 nan 0.000 0.516 579 T N 1.535 116.092 114.554 0.005 0.000 2.743 579 T HA 0.051 4.361 4.350 -0.066 0.000 0.292 579 T C 1.436 176.139 174.700 0.004 0.000 0.972 579 T CA -0.514 61.589 62.100 0.006 0.000 0.967 579 T CB 1.644 70.517 68.868 0.007 0.000 0.926 579 T HN 0.198 nan 8.240 nan 0.000 0.459 580 E N 2.487 122.689 120.200 0.003 0.000 2.274 580 E HA -0.075 4.235 4.350 -0.066 0.000 0.194 580 E C 0.411 177.012 176.600 0.002 0.000 0.996 580 E CA 0.834 57.235 56.400 0.002 0.000 0.840 580 E CB 0.309 30.010 29.700 0.002 0.000 0.772 580 E HN 0.466 nan 8.360 nan 0.000 0.491 581 E N 2.068 122.269 120.200 0.002 0.000 2.134 581 E HA 0.163 4.474 4.350 -0.066 0.000 0.278 581 E C -1.820 174.781 176.600 0.002 0.000 0.959 581 E CA -2.691 53.711 56.400 0.002 0.000 0.783 581 E CB 1.837 31.538 29.700 0.003 0.000 1.095 581 E HN -0.100 nan 8.360 nan 0.000 0.399 582 P HA -0.178 nan 4.420 nan 0.000 0.214 582 P C 1.220 178.520 177.300 0.000 0.000 1.163 582 P CA 1.880 64.980 63.100 -0.000 0.000 0.883 582 P CB -0.103 31.597 31.700 -0.001 0.000 0.788 583 T N -2.768 111.786 114.554 0.001 0.000 2.962 583 T HA -0.120 4.190 4.350 -0.066 0.000 0.270 583 T C 1.855 176.556 174.700 0.002 0.000 1.088 583 T CA 1.337 63.437 62.100 0.001 0.000 1.127 583 T CB -0.538 68.330 68.868 0.000 0.000 0.883 583 T HN 0.128 nan 8.240 nan 0.000 0.493 584 E N 1.516 121.717 120.200 0.003 0.000 2.102 584 E HA 0.069 4.379 4.350 -0.066 0.000 0.190 584 E C 2.388 178.991 176.600 0.006 0.000 0.971 584 E CA 0.518 56.921 56.400 0.006 0.000 0.821 584 E CB -0.348 29.356 29.700 0.007 0.000 0.777 584 E HN 0.521 nan 8.360 nan 0.000 0.460 585 R N 0.525 121.027 120.500 0.004 0.000 2.105 585 R HA -0.204 4.096 4.340 -0.066 0.000 0.239 585 R C 2.172 178.472 176.300 0.000 0.000 1.135 585 R CA 1.893 57.995 56.100 0.003 0.000 0.967 585 R CB -0.205 30.095 30.300 0.001 0.000 0.861 585 R HN 0.282 nan 8.270 nan 0.000 0.442 586 E N 0.153 120.353 120.200 -0.000 0.000 2.106 586 E HA -0.165 4.146 4.350 -0.066 0.000 0.192 586 E C 1.585 178.184 176.600 -0.002 0.000 0.984 586 E CA 1.247 57.645 56.400 -0.003 0.000 0.806 586 E CB 0.227 29.926 29.700 -0.002 0.000 0.750 586 E HN 0.313 nan 8.360 nan 0.000 0.458 587 K N -0.104 120.297 120.400 0.001 0.000 1.984 587 K HA -0.113 4.168 4.320 -0.066 0.000 0.209 587 K C 2.174 178.777 176.600 0.005 0.000 1.046 587 K CA 1.465 57.755 56.287 0.004 0.000 0.934 587 K CB -0.265 32.240 32.500 0.008 0.000 0.717 587 K HN 0.039 nan 8.250 nan 0.000 0.438 588 V N 2.082 122.001 119.914 0.009 0.000 2.324 588 V HA -0.272 3.808 4.120 -0.066 0.000 0.250 588 V C 2.159 178.249 176.094 -0.007 0.000 1.060 588 V CA 1.817 64.123 62.300 0.009 0.000 1.042 588 V CB -0.487 31.346 31.823 0.015 0.000 0.650 588 V HN 0.361 nan 8.190 nan 0.000 0.450 589 E N -0.423 119.772 120.200 -0.009 0.000 2.038 589 E HA -0.276 4.034 4.350 -0.066 0.000 0.195 589 E C 2.162 178.746 176.600 -0.026 0.000 1.000 589 E CA 1.683 58.072 56.400 -0.017 0.000 0.803 589 E CB -0.267 29.425 29.700 -0.013 0.000 0.750 589 E HN 0.454 nan 8.360 nan 0.000 0.448 590 L N 0.938 122.149 121.223 -0.020 0.000 2.012 590 L HA -0.168 4.132 4.340 -0.066 0.000 0.210 590 L C 2.208 179.056 176.870 -0.037 0.000 1.073 590 L CA 2.159 56.984 54.840 -0.024 0.000 0.748 590 L CB -0.650 41.401 42.059 -0.014 0.000 0.891 590 L HN 0.057 nan 8.230 nan 0.000 0.431 591 A N -0.257 122.544 122.820 -0.032 0.000 1.892 591 A HA -0.204 4.076 4.320 -0.066 0.000 0.218 591 A C 2.451 179.947 177.584 -0.146 0.000 1.188 591 A CA 2.209 54.217 52.037 -0.048 0.000 0.631 591 A CB -1.341 17.658 19.000 -0.002 0.000 0.822 591 A HN 0.627 nan 8.150 nan 0.000 0.447 592 A N -0.607 122.141 122.820 -0.120 0.000 2.015 592 A HA -0.075 4.205 4.320 -0.066 0.000 0.219 592 A C 1.917 179.420 177.584 -0.135 0.000 1.163 592 A CA 2.019 53.968 52.037 -0.148 0.000 0.646 592 A CB -0.393 18.559 19.000 -0.080 0.000 0.806 592 A HN 0.611 nan 8.150 nan 0.000 0.448 593 E N -0.218 119.926 120.200 -0.094 0.000 2.106 593 E HA -0.143 4.168 4.350 -0.066 0.000 0.192 593 E C 1.770 178.323 176.600 -0.078 0.000 0.984 593 E CA 1.790 58.148 56.400 -0.070 0.000 0.806 593 E CB -0.744 28.929 29.700 -0.045 0.000 0.750 593 E HN 0.554 nan 8.360 nan 0.000 0.458 594 C N -0.200 119.041 119.300 -0.098 0.000 2.429 594 C HA -0.107 4.313 4.460 -0.066 0.000 0.277 594 C C 2.806 177.708 174.990 -0.148 0.000 1.262 594 C CA 0.681 59.648 59.018 -0.084 0.000 1.733 594 C CB -1.157 26.554 27.740 -0.049 0.000 2.010 594 C HN 0.603 nan 8.230 nan 0.000 0.483 595 C N 0.332 119.429 119.300 -0.338 0.000 2.410 595 C HA -0.115 4.306 4.460 -0.066 0.000 0.281 595 C C 2.846 177.759 174.990 -0.127 0.000 1.318 595 C CA 0.960 59.739 59.018 -0.398 0.000 1.776 595 C CB -1.460 25.928 27.740 -0.586 0.000 1.942 595 C HN 0.594 nan 8.230 nan 0.000 0.508 596 R N 0.500 120.950 120.500 -0.083 0.000 2.075 596 R HA -0.058 4.243 4.340 -0.066 0.000 0.226 596 R C 2.175 178.501 176.300 0.043 0.000 1.114 596 R CA 0.996 57.087 56.100 -0.016 0.000 0.972 596 R CB -0.223 30.056 30.300 -0.035 0.000 0.869 596 R HN 0.635 nan 8.270 nan 0.000 0.437 597 E N 0.540 120.760 120.200 0.034 0.000 2.118 597 E HA -0.208 4.102 4.350 -0.066 0.000 0.195 597 E C 1.937 178.619 176.600 0.137 0.000 0.992 597 E CA 1.132 57.585 56.400 0.089 0.000 0.804 597 E CB -0.082 29.646 29.700 0.047 0.000 0.741 597 E HN 0.331 nan 8.360 nan 0.000 0.458 598 I N 0.510 121.144 120.570 0.106 0.000 2.163 598 I HA -0.248 3.883 4.170 -0.066 0.000 0.240 598 I C 2.386 178.620 176.117 0.195 0.000 1.081 598 I CA 0.513 61.911 61.300 0.163 0.000 1.353 598 I CB -0.101 38.017 38.000 0.197 0.000 1.054 598 I HN 0.121 nan 8.210 nan 0.000 0.407 599 L N 0.327 121.646 121.223 0.160 0.000 2.081 599 L HA -0.311 3.989 4.340 -0.066 0.000 0.212 599 L C 2.575 179.543 176.870 0.163 0.000 1.080 599 L CA 1.981 56.911 54.840 0.150 0.000 0.754 599 L CB -0.958 41.170 42.059 0.115 0.000 0.893 599 L HN 0.329 nan 8.230 nan 0.000 0.433 600 H N -2.085 117.027 119.070 0.069 0.000 2.357 600 H HA -0.188 4.328 4.556 -0.066 0.000 0.301 600 H C 2.175 177.544 175.328 0.069 0.000 1.082 600 H CA 1.547 57.627 56.048 0.054 0.000 1.342 600 H CB 0.053 29.842 29.762 0.044 0.000 1.389 600 H HN 0.536 nan 8.280 nan 0.000 0.511 601 H N 0.486 119.539 119.070 -0.028 0.000 2.387 601 H HA -0.082 4.434 4.556 -0.066 0.000 0.299 601 H C 2.175 177.457 175.328 -0.076 0.000 1.090 601 H CA 1.433 57.428 56.048 -0.088 0.000 1.332 601 H CB 0.142 29.897 29.762 -0.013 0.000 1.386 601 H HN 0.214 nan 8.280 nan 0.000 0.516 602 V N 1.764 121.679 119.914 0.000 0.000 2.255 602 V HA -0.234 3.846 4.120 -0.066 0.000 0.243 602 V C 2.369 178.404 176.094 -0.098 0.000 1.038 602 V CA 1.696 63.976 62.300 -0.034 0.000 1.008 602 V CB -0.570 31.301 31.823 0.081 0.000 0.645 602 V HN 0.463 nan 8.190 nan 0.000 0.449 603 N N 0.160 118.828 118.700 -0.055 0.000 2.133 603 N HA -0.276 4.425 4.740 -0.066 0.000 0.193 603 N C 1.883 177.318 175.510 -0.125 0.000 1.012 603 N CA 2.109 55.122 53.050 -0.062 0.000 0.871 603 N CB -0.350 38.128 38.487 -0.014 0.000 1.011 603 N HN 0.623 nan 8.380 nan 0.000 0.435 604 Q N 0.583 120.254 119.800 -0.214 0.000 2.049 604 Q HA 0.107 4.407 4.340 -0.066 0.000 0.198 604 Q C 1.678 177.543 176.000 -0.225 0.000 0.971 604 Q CA 1.847 57.504 55.803 -0.243 0.000 0.833 604 Q CB -0.467 28.066 28.738 -0.342 0.000 0.896 604 Q HN 0.307 nan 8.270 nan 0.000 0.434 605 A N -0.508 122.134 122.820 -0.296 0.000 2.206 605 A HA 0.064 4.345 4.320 -0.066 0.000 0.211 605 A C 2.050 179.533 177.584 -0.167 0.000 1.158 605 A CA 0.868 52.755 52.037 -0.249 0.000 0.761 605 A CB -0.267 18.537 19.000 -0.327 0.000 0.801 605 A HN 0.270 nan 8.150 nan 0.000 0.473 606 V N -0.240 119.590 119.914 -0.141 0.000 2.323 606 V HA -0.170 3.910 4.120 -0.066 0.000 0.244 606 V C 2.573 178.611 176.094 -0.093 0.000 1.041 606 V CA 2.078 64.317 62.300 -0.101 0.000 1.025 606 V CB -0.618 31.162 31.823 -0.072 0.000 0.656 606 V HN 0.631 nan 8.190 nan 0.000 0.451 607 R N -0.272 120.172 120.500 -0.093 0.000 2.148 607 R HA -0.130 4.170 4.340 -0.066 0.000 0.223 607 R C 1.859 178.109 176.300 -0.084 0.000 1.088 607 R CA 1.250 57.303 56.100 -0.077 0.000 0.985 607 R CB -0.173 30.087 30.300 -0.068 0.000 0.880 607 R HN 0.501 nan 8.270 nan 0.000 0.451 608 D N 0.187 120.525 120.400 -0.102 0.000 2.224 608 D HA -0.153 4.447 4.640 -0.066 0.000 0.205 608 D C 1.588 177.828 176.300 -0.099 0.000 0.965 608 D CA 0.940 54.881 54.000 -0.098 0.000 0.852 608 D CB 0.104 40.837 40.800 -0.111 0.000 0.947 608 D HN 0.176 nan 8.370 nan 0.000 0.494 609 M N 0.727 120.262 119.600 -0.108 0.000 2.216 609 M HA -0.018 4.423 4.480 -0.066 0.000 0.264 609 M C 1.734 177.971 176.300 -0.104 0.000 1.080 609 M CA 1.397 56.626 55.300 -0.117 0.000 1.153 609 M CB -0.090 32.431 32.600 -0.131 0.000 1.356 609 M HN -0.175 nan 8.290 nan 0.000 0.432 610 E N 0.128 120.277 120.200 -0.086 0.000 2.070 610 E HA -0.239 4.072 4.350 -0.066 0.000 0.197 610 E C 1.651 178.201 176.600 -0.083 0.000 1.004 610 E CA 1.610 57.968 56.400 -0.070 0.000 0.805 610 E CB -0.236 29.431 29.700 -0.055 0.000 0.744 610 E HN 0.523 nan 8.360 nan 0.000 0.451 611 D N 0.466 120.816 120.400 -0.082 0.000 2.087 611 D HA -0.165 4.436 4.640 -0.066 0.000 0.192 611 D C 1.954 178.190 176.300 -0.107 0.000 0.993 611 D CA 0.664 54.611 54.000 -0.089 0.000 0.828 611 D CB -0.502 40.257 40.800 -0.068 0.000 0.968 611 D HN 0.025 nan 8.370 nan 0.000 0.448 612 L N 0.926 122.091 121.223 -0.096 0.000 1.978 612 L HA -0.198 4.102 4.340 -0.066 0.000 0.218 612 L C 2.295 179.097 176.870 -0.112 0.000 1.075 612 L CA 1.663 56.446 54.840 -0.096 0.000 0.767 612 L CB -0.904 41.098 42.059 -0.094 0.000 0.890 612 L HN 0.084 nan 8.230 nan 0.000 0.434 613 L N -0.846 120.307 121.223 -0.116 0.000 2.081 613 L HA -0.265 4.035 4.340 -0.066 0.000 0.212 613 L C 2.850 179.642 176.870 -0.129 0.000 1.080 613 L CA 1.732 56.508 54.840 -0.106 0.000 0.754 613 L CB -0.587 41.424 42.059 -0.079 0.000 0.893 613 L HN 0.387 nan 8.230 nan 0.000 0.433 614 R N 0.398 120.790 120.500 -0.180 0.000 2.066 614 R HA -0.134 4.167 4.340 -0.066 0.000 0.232 614 R C 2.337 178.335 176.300 -0.503 0.000 1.131 614 R CA 1.279 57.179 56.100 -0.334 0.000 0.955 614 R CB -0.143 29.964 30.300 -0.320 0.000 0.851 614 R HN 0.305 nan 8.270 nan 0.000 0.432 615 L N 0.534 121.565 121.223 -0.319 0.000 2.156 615 L HA -0.115 4.186 4.340 -0.066 0.000 0.208 615 L C 2.473 179.278 176.870 -0.110 0.000 1.095 615 L CA 1.218 55.924 54.840 -0.225 0.000 0.770 615 L CB -0.261 41.738 42.059 -0.099 0.000 0.914 615 L HN 0.134 nan 8.230 nan 0.000 0.439 616 K N 0.012 120.355 120.400 -0.096 0.000 2.057 616 K HA -0.237 4.044 4.320 -0.066 0.000 0.207 616 K C 1.697 178.290 176.600 -0.012 0.000 1.049 616 K CA 1.881 58.143 56.287 -0.041 0.000 0.931 616 K CB -0.161 32.311 32.500 -0.046 0.000 0.714 616 K HN 0.215 nan 8.250 nan 0.000 0.440 617 D N -0.188 120.183 120.400 -0.047 0.000 2.087 617 D HA -0.208 4.393 4.640 -0.066 0.000 0.192 617 D C 1.774 178.177 176.300 0.172 0.000 0.993 617 D CA 1.474 55.493 54.000 0.033 0.000 0.828 617 D CB -0.013 40.786 40.800 -0.001 0.000 0.968 617 D HN 0.124 nan 8.370 nan 0.000 0.448 618 Y N 0.220 120.521 120.300 0.002 0.000 2.165 618 Y HA -0.134 4.376 4.550 -0.066 0.000 0.286 618 Y C 2.488 178.391 175.900 0.005 0.000 1.155 618 Y CA 1.084 59.184 58.100 0.002 0.000 1.164 618 Y CB -1.482 36.984 38.460 0.010 0.000 0.978 618 Y HN 0.163 nan 8.280 nan 0.000 0.513 619 Q N 1.345 121.242 119.800 0.162 0.000 2.226 619 Q HA -0.185 4.115 4.340 -0.066 0.000 0.204 619 Q C 1.839 177.882 176.000 0.071 0.000 0.975 619 Q CA 1.750 57.610 55.803 0.094 0.000 0.866 619 Q CB -0.180 28.594 28.738 0.060 0.000 0.915 619 Q HN 0.619 nan 8.270 nan 0.000 0.440 620 R N -1.785 118.757 120.500 0.070 0.000 2.280 620 R HA 0.237 4.538 4.340 -0.066 0.000 0.195 620 R C 1.703 178.036 176.300 0.055 0.000 0.935 620 R CA 0.368 56.500 56.100 0.054 0.000 1.033 620 R CB 0.074 30.400 30.300 0.044 0.000 0.964 620 R HN 0.004 nan 8.270 nan 0.000 0.489 621 R N 0.404 120.946 120.500 0.071 0.000 2.290 621 R HA 0.255 4.556 4.340 -0.066 0.000 0.197 621 R C 0.311 176.629 176.300 0.030 0.000 0.913 621 R CA -0.336 55.794 56.100 0.050 0.000 1.040 621 R CB 0.178 30.515 30.300 0.062 0.000 0.992 621 R HN 0.113 nan 8.270 nan 0.000 0.500 622 L N 1.403 122.651 121.223 0.042 0.000 2.516 622 L HA -0.073 4.227 4.340 -0.066 0.000 0.288 622 L C -0.195 176.693 176.870 0.030 0.000 1.246 622 L CA 0.773 55.630 54.840 0.029 0.000 0.844 622 L CB 0.489 42.574 42.059 0.043 0.000 1.106 622 L HN -0.047 nan 8.230 nan 0.000 0.509 623 D N 3.405 123.822 120.400 0.028 0.000 2.404 623 D HA 0.195 4.795 4.640 -0.066 0.000 0.267 623 D C 0.354 176.700 176.300 0.076 0.000 1.194 623 D CA -0.483 53.547 54.000 0.050 0.000 0.910 623 D CB 0.945 41.774 40.800 0.048 0.000 1.090 623 D HN 0.376 nan 8.370 nan 0.000 0.511 624 L N 1.638 122.906 121.223 0.075 0.000 2.478 624 L HA 0.109 4.409 4.340 -0.066 0.000 0.223 624 L C 1.973 178.907 176.870 0.108 0.000 1.140 624 L CA 0.763 55.654 54.840 0.085 0.000 0.842 624 L CB -1.600 40.500 42.059 0.068 0.000 0.953 624 L HN 0.244 nan 8.230 nan 0.000 0.452 625 S N -1.476 114.289 115.700 0.109 0.000 2.469 625 S HA -0.207 4.223 4.470 -0.066 0.000 0.238 625 S C 1.765 176.375 174.600 0.017 0.000 0.998 625 S CA 0.999 59.233 58.200 0.057 0.000 0.957 625 S CB -0.855 62.362 63.200 0.027 0.000 0.764 625 S HN 0.607 nan 8.310 nan 0.000 0.514 626 H N 1.470 120.561 119.070 0.035 0.000 2.333 626 H HA 0.233 4.750 4.556 -0.066 0.000 0.302 626 H C 1.934 177.289 175.328 0.045 0.000 1.075 626 H CA 1.827 57.898 56.048 0.039 0.000 1.348 626 H CB -0.300 29.487 29.762 0.043 0.000 1.393 626 H HN 0.326 nan 8.280 nan 0.000 0.509 627 L N -0.400 120.918 121.223 0.158 0.000 2.072 627 L HA -0.061 4.239 4.340 -0.066 0.000 0.205 627 L C 2.248 179.167 176.870 0.081 0.000 1.079 627 L CA 0.897 55.812 54.840 0.125 0.000 0.752 627 L CB -0.287 41.864 42.059 0.153 0.000 0.906 627 L HN 0.069 nan 8.230 nan 0.000 0.436 628 R N -0.390 120.150 120.500 0.065 0.000 2.371 628 R HA -0.210 4.090 4.340 -0.066 0.000 0.226 628 R C 1.993 178.304 176.300 0.018 0.000 1.132 628 R CA 0.935 57.059 56.100 0.039 0.000 1.027 628 R CB -0.006 30.314 30.300 0.032 0.000 0.848 628 R HN 0.323 nan 8.270 nan 0.000 0.479 629 Q N -1.180 118.628 119.800 0.013 0.000 2.471 629 Q HA 0.171 4.472 4.340 -0.066 0.000 0.241 629 Q C 0.573 176.574 176.000 0.001 0.000 0.886 629 Q CA 0.132 55.930 55.803 -0.009 0.000 0.953 629 Q CB 0.557 29.266 28.738 -0.050 0.000 1.108 629 Q HN 0.077 nan 8.270 nan 0.000 0.575 635 L N -0.496 120.722 121.223 -0.008 0.000 4.936 635 L HA -0.330 3.971 4.340 -0.066 0.000 0.454 635 L C 1.610 178.444 176.870 -0.060 0.000 1.046 635 L CA 1.596 56.444 54.840 0.014 0.000 0.878 635 L CB -1.643 40.499 42.059 0.137 0.000 1.600 635 L HN 1.028 nan 8.230 nan 0.000 0.981 636 S N -1.409 114.250 115.700 -0.069 0.000 2.723 636 S HA -0.093 4.338 4.470 -0.066 0.000 0.231 636 S C 1.363 175.882 174.600 -0.136 0.000 0.967 636 S CA 0.983 59.147 58.200 -0.060 0.000 0.958 636 S CB 0.183 63.362 63.200 -0.035 0.000 0.778 636 S HN 0.595 nan 8.310 nan 0.000 0.537 637 E N 1.015 121.027 120.200 -0.314 0.000 2.112 637 E HA -0.007 4.303 4.350 -0.066 0.000 0.190 637 E C -0.615 175.747 176.600 -0.397 0.000 0.979 637 E CA 0.556 56.699 56.400 -0.428 0.000 0.814 637 E CB 0.113 29.438 29.700 -0.625 0.000 0.762 637 E HN 0.782 nan 8.360 nan 0.000 0.460 638 F N 0.330 120.282 119.950 0.003 0.000 2.293 638 F HA 0.407 4.894 4.527 -0.066 0.000 0.370 638 F C 0.928 176.735 175.800 0.013 0.000 1.090 638 F CA -0.754 57.250 58.000 0.007 0.000 1.133 638 F CB 1.152 40.155 39.000 0.005 0.000 1.360 638 F HN -0.302 nan 8.300 nan 0.000 0.489 639 K N 1.619 122.110 120.400 0.152 0.000 2.214 639 K HA -0.010 4.270 4.320 -0.066 0.000 0.201 639 K C 0.855 177.512 176.600 0.095 0.000 1.049 639 K CA 0.973 57.323 56.287 0.104 0.000 0.978 639 K CB 0.069 32.600 32.500 0.053 0.000 0.842 639 K HN 0.734 nan 8.250 nan 0.000 0.474 640 N N -0.241 118.511 118.700 0.086 0.000 2.993 640 N HA -0.174 4.527 4.740 -0.066 0.000 0.207 640 N C -0.528 175.040 175.510 0.098 0.000 0.916 640 N CA 0.576 53.673 53.050 0.078 0.000 1.033 640 N CB -2.001 36.518 38.487 0.054 0.000 1.028 640 N HN 0.130 nan 8.380 nan 0.000 0.565 641 L N 1.927 123.229 121.223 0.133 0.000 2.500 641 L HA 0.409 4.709 4.340 -0.066 0.000 0.272 641 L C -0.183 176.740 176.870 0.088 0.000 1.149 641 L CA 0.322 55.250 54.840 0.146 0.000 0.897 641 L CB 0.350 42.488 42.059 0.132 0.000 1.178 641 L HN 0.209 nan 8.230 nan 0.000 0.473 642 D N 5.145 125.594 120.400 0.083 0.000 2.256 642 D HA 0.237 4.838 4.640 -0.066 0.000 0.240 642 D C 0.631 176.962 176.300 0.052 0.000 1.062 642 D CA -0.259 53.776 54.000 0.058 0.000 0.832 642 D CB 1.321 42.149 40.800 0.047 0.000 1.135 642 D HN 0.704 nan 8.370 nan 0.000 0.484 643 I N 0.551 121.148 120.570 0.044 0.000 4.154 643 I HA 0.101 4.231 4.170 -0.066 0.000 0.334 643 I C 1.659 177.790 176.117 0.024 0.000 1.371 643 I CA -0.281 61.043 61.300 0.039 0.000 1.110 643 I CB 0.320 38.349 38.000 0.049 0.000 1.085 643 I HN 0.185 nan 8.210 nan 0.000 0.398 644 T N -1.273 113.291 114.554 0.016 0.000 2.915 644 T HA -0.044 4.266 4.350 -0.066 0.000 0.269 644 T C 1.298 175.991 174.700 -0.011 0.000 1.071 644 T CA 1.014 63.111 62.100 -0.005 0.000 1.132 644 T CB -0.342 68.522 68.868 -0.008 0.000 0.878 644 T HN 0.373 nan 8.240 nan 0.000 0.479 645 K N 1.123 121.523 120.400 -0.000 0.000 3.095 645 K HA 0.342 4.623 4.320 -0.066 0.000 0.220 645 K C -0.514 176.089 176.600 0.004 0.000 1.216 645 K CA -0.178 56.107 56.287 -0.003 0.000 1.167 645 K CB 0.360 32.861 32.500 0.001 0.000 1.199 645 K HN 0.351 nan 8.250 nan 0.000 0.458 646 K N 0.392 120.794 120.400 0.003 0.000 2.444 646 K HA 0.372 4.652 4.320 -0.066 0.000 0.252 646 K C -0.892 175.709 176.600 0.002 0.000 0.993 646 K CA -1.123 55.170 56.287 0.010 0.000 0.847 646 K CB 1.440 33.955 32.500 0.024 0.000 1.340 646 K HN -0.247 nan 8.250 nan 0.000 0.446 647 K N 1.892 122.296 120.400 0.007 0.000 2.234 647 K HA 0.268 4.548 4.320 -0.066 0.000 0.277 647 K C -0.768 175.840 176.600 0.012 0.000 1.038 647 K CA -0.677 55.611 56.287 0.000 0.000 0.888 647 K CB 0.729 33.228 32.500 -0.001 0.000 1.091 647 K HN 0.393 nan 8.250 nan 0.000 0.467 648 L N 4.990 126.217 121.223 0.006 0.000 2.312 648 L HA 0.089 4.389 4.340 -0.066 0.000 0.287 648 L C 0.757 177.644 176.870 0.028 0.000 1.091 648 L CA 0.173 55.028 54.840 0.024 0.000 0.846 648 L CB 0.638 42.705 42.059 0.014 0.000 1.219 648 L HN 0.466 nan 8.230 nan 0.000 0.439 649 V N 4.724 124.665 119.914 0.045 0.000 2.379 649 V HA -0.021 4.060 4.120 -0.066 0.000 0.245 649 V C 0.855 177.001 176.094 0.086 0.000 1.044 649 V CA 1.100 63.425 62.300 0.042 0.000 1.036 649 V CB -0.679 31.169 31.823 0.041 0.000 0.664 649 V HN 0.857 nan 8.190 nan 0.000 0.453 650 H N -0.883 118.155 119.070 -0.054 0.000 3.024 650 H HA 0.420 4.936 4.556 -0.066 0.000 0.324 650 H C -1.339 173.978 175.328 -0.020 0.000 1.347 650 H CA -0.384 55.585 56.048 -0.132 0.000 1.182 650 H CB 2.104 31.652 29.762 -0.357 0.000 1.889 650 H HN 0.465 nan 8.280 nan 0.000 0.528 651 E N 1.659 121.519 120.200 -0.566 0.000 2.459 651 E HA 0.736 5.046 4.350 -0.066 0.000 0.275 651 E C -1.033 175.357 176.600 -0.350 0.000 0.987 651 E CA -1.141 55.112 56.400 -0.245 0.000 0.828 651 E CB 3.209 32.920 29.700 0.019 0.000 1.428 651 E HN 0.788 nan 8.360 nan 0.000 0.457 652 G N 0.451 109.144 108.800 -0.178 0.000 2.376 652 G HA2 0.308 4.229 3.960 -0.066 0.000 0.302 652 G HA3 0.308 4.229 3.960 -0.066 0.000 0.302 652 G C -3.186 171.680 174.900 -0.056 0.000 1.586 652 G CA -0.852 44.261 45.100 0.022 0.000 0.907 652 G HN 0.406 nan 8.290 nan 0.000 0.655 653 P HA 0.636 nan 4.420 nan 0.000 0.272 653 P C -0.893 176.463 177.300 0.093 0.000 1.223 653 P CA -0.196 62.979 63.100 0.124 0.000 0.784 653 P CB 1.742 33.536 31.700 0.157 0.000 0.923 654 L N 1.100 122.351 121.223 0.047 0.000 2.643 654 L HA 0.311 4.612 4.340 -0.066 0.000 0.256 654 L C -0.603 176.291 176.870 0.041 0.000 0.931 654 L CA -0.006 54.836 54.840 0.004 0.000 0.895 654 L CB 1.944 43.912 42.059 -0.152 0.000 1.430 654 L HN 0.276 nan 8.230 nan 0.000 0.419 655 T N 2.658 117.239 114.554 0.046 0.000 2.875 655 T HA 0.475 4.786 4.350 -0.066 0.000 0.284 655 T C -1.135 173.647 174.700 0.136 0.000 0.995 655 T CA -0.063 62.085 62.100 0.080 0.000 1.060 655 T CB 0.985 69.881 68.868 0.047 0.000 0.967 655 T HN 0.575 nan 8.240 nan 0.000 0.476 656 W N 5.282 126.547 121.300 -0.059 0.000 2.517 656 W HA 0.375 4.995 4.660 -0.066 0.000 0.301 656 W C -1.037 175.465 176.519 -0.027 0.000 1.002 656 W CA -1.014 56.294 57.345 -0.061 0.000 1.415 656 W CB 0.621 30.056 29.460 -0.042 0.000 1.275 656 W HN 0.531 nan 8.180 nan 0.000 0.413 657 R N 4.150 124.686 120.500 0.060 0.000 2.345 657 R HA 0.042 4.343 4.340 -0.066 0.000 0.331 657 R C 0.765 176.858 176.300 -0.344 0.000 1.067 657 R CA -0.132 55.891 56.100 -0.129 0.000 0.962 657 R CB 1.829 32.117 30.300 -0.020 0.000 0.987 657 R HN 0.491 nan 8.270 nan 0.000 0.451 658 V N 2.596 122.153 119.914 -0.595 0.000 2.878 658 V HA -0.060 4.020 4.120 -0.066 0.000 0.250 658 V C 0.719 176.610 176.094 -0.337 0.000 1.075 658 V CA 1.916 63.782 62.300 -0.724 0.000 1.096 658 V CB 0.342 31.707 31.823 -0.764 0.000 0.724 658 V HN 1.011 nan 8.190 nan 0.000 0.467 659 T N -3.556 110.858 114.554 -0.234 0.000 2.645 659 T HA 0.328 4.639 4.350 -0.066 0.000 0.300 659 T C -0.269 174.372 174.700 -0.099 0.000 1.210 659 T CA -0.691 61.327 62.100 -0.137 0.000 1.034 659 T CB 1.767 70.569 68.868 -0.111 0.000 1.537 659 T HN 0.126 nan 8.240 nan 0.000 0.492 665 E N 2.458 122.680 120.200 0.036 0.000 2.259 665 E HA 0.731 5.041 4.350 -0.066 0.000 0.281 665 E C -0.578 176.092 176.600 0.117 0.000 1.027 665 E CA -0.113 56.331 56.400 0.073 0.000 0.838 665 E CB 2.364 32.090 29.700 0.043 0.000 1.066 665 E HN 0.493 nan 8.360 nan 0.000 0.401 666 V N 2.845 122.839 119.914 0.133 0.000 3.012 666 V HA 0.205 4.286 4.120 -0.066 0.000 0.307 666 V C -1.595 174.563 176.094 0.106 0.000 1.166 666 V CA -0.751 61.635 62.300 0.143 0.000 0.974 666 V CB 2.363 34.327 31.823 0.236 0.000 1.040 666 V HN 0.782 nan 8.190 nan 0.000 0.428 667 H N 3.352 122.419 119.070 -0.005 0.000 2.638 667 H HA 0.697 5.214 4.556 -0.065 0.000 0.303 667 H C -0.897 174.410 175.328 -0.035 0.000 1.034 667 H CA -0.300 55.735 56.048 -0.022 0.000 1.225 667 H CB 1.397 31.119 29.762 -0.067 0.000 1.394 667 H HN 0.448 nan 8.280 nan 0.000 0.477 668 V N 6.951 126.679 119.914 -0.310 0.000 2.509 668 V HA 0.227 4.307 4.120 -0.066 0.000 0.284 668 V C -0.008 176.036 176.094 -0.083 0.000 1.047 668 V CA -0.689 61.496 62.300 -0.192 0.000 0.952 668 V CB 1.225 32.865 31.823 -0.304 0.000 0.988 668 V HN 0.631 nan 8.190 nan 0.000 0.469 669 L N 5.359 126.597 121.223 0.025 0.000 2.325 669 L HA 0.525 4.825 4.340 -0.066 0.000 0.281 669 L C -0.646 176.309 176.870 0.142 0.000 1.004 669 L CA -0.632 54.280 54.840 0.120 0.000 0.823 669 L CB 1.616 43.764 42.059 0.149 0.000 1.236 669 L HN 0.463 nan 8.230 nan 0.000 0.415 670 L N 4.801 126.159 121.223 0.225 0.000 2.270 670 L HA 0.434 4.734 4.340 -0.066 0.000 0.286 670 L C -0.524 176.424 176.870 0.129 0.000 1.059 670 L CA -0.025 54.942 54.840 0.212 0.000 0.839 670 L CB 0.362 42.623 42.059 0.337 0.000 1.221 670 L HN 0.357 nan 8.230 nan 0.000 0.431 671 L N 3.347 124.623 121.223 0.088 0.000 2.469 671 L HA 0.317 4.618 4.340 -0.066 0.000 0.253 671 L C 1.408 178.311 176.870 0.055 0.000 1.143 671 L CA 0.068 54.945 54.840 0.062 0.000 0.804 671 L CB 0.463 42.549 42.059 0.046 0.000 1.214 671 L HN 0.692 nan 8.230 nan 0.000 0.476 672 D N -0.884 119.540 120.400 0.041 0.000 2.354 672 D HA -0.184 4.417 4.640 -0.066 0.000 0.216 672 D C 0.585 176.909 176.300 0.040 0.000 0.970 672 D CA 1.481 55.501 54.000 0.034 0.000 0.905 672 D CB -0.199 40.616 40.800 0.025 0.000 0.903 672 D HN 0.709 nan 8.370 nan 0.000 0.508 673 D N -1.317 119.112 120.400 0.049 0.000 2.249 673 D HA 0.017 4.617 4.640 -0.066 0.000 0.371 673 D C 0.201 176.541 176.300 0.068 0.000 1.055 673 D CA -0.232 53.803 54.000 0.059 0.000 0.897 673 D CB -0.076 40.760 40.800 0.060 0.000 1.466 673 D HN 0.189 nan 8.370 nan 0.000 0.516 674 L N 1.245 122.497 121.223 0.048 0.000 2.342 674 L HA 0.570 4.870 4.340 -0.066 0.000 0.271 674 L C -0.813 176.059 176.870 0.003 0.000 1.008 674 L CA -1.135 53.712 54.840 0.012 0.000 0.818 674 L CB 2.931 44.963 42.059 -0.046 0.000 1.296 674 L HN -0.048 nan 8.230 nan 0.000 0.427 675 L N 2.921 124.124 121.223 -0.032 0.000 2.313 675 L HA 0.532 4.833 4.340 -0.066 0.000 0.283 675 L C -1.337 175.440 176.870 -0.156 0.000 1.013 675 L CA -0.513 54.297 54.840 -0.051 0.000 0.816 675 L CB 1.409 43.461 42.059 -0.011 0.000 1.236 675 L HN 0.395 nan 8.230 nan 0.000 0.419 676 L N 5.848 126.995 121.223 -0.127 0.000 2.322 676 L HA 0.485 4.785 4.340 -0.066 0.000 0.281 676 L C -0.796 175.983 176.870 -0.153 0.000 1.014 676 L CA -0.109 54.636 54.840 -0.159 0.000 0.815 676 L CB 1.792 43.787 42.059 -0.107 0.000 1.247 676 L HN 0.467 nan 8.230 nan 0.000 0.421 677 L N 5.224 126.333 121.223 -0.189 0.000 2.283 677 L HA 0.497 4.797 4.340 -0.066 0.000 0.281 677 L C -0.692 176.138 176.870 -0.067 0.000 1.033 677 L CA -0.157 54.578 54.840 -0.175 0.000 0.848 677 L CB 0.386 42.253 42.059 -0.320 0.000 1.226 677 L HN 0.366 nan 8.230 nan 0.000 0.429 678 L N 3.079 124.288 121.223 -0.024 0.000 2.275 678 L HA 0.451 4.752 4.340 -0.066 0.000 0.288 678 L C 0.171 177.065 176.870 0.040 0.000 1.046 678 L CA -0.434 54.404 54.840 -0.003 0.000 0.805 678 L CB 1.304 43.352 42.059 -0.018 0.000 1.193 678 L HN 0.547 nan 8.230 nan 0.000 0.426 679 Q N 2.196 122.017 119.800 0.036 0.000 2.293 679 Q HA 0.279 4.579 4.340 -0.066 0.000 0.251 679 Q C -0.369 175.635 176.000 0.005 0.000 0.930 679 Q CA -0.171 55.660 55.803 0.047 0.000 0.893 679 Q CB 1.264 30.031 28.738 0.049 0.000 1.215 679 Q HN 0.347 nan 8.270 nan 0.000 0.425 680 R N 2.582 123.086 120.500 0.007 0.000 2.247 680 R HA 0.164 4.465 4.340 -0.066 0.000 0.329 680 R C -1.369 174.921 176.300 -0.016 0.000 1.014 680 R CA -0.407 55.679 56.100 -0.023 0.000 0.907 680 R CB 0.546 30.829 30.300 -0.029 0.000 1.146 680 R HN 0.372 nan 8.270 nan 0.000 0.499 681 Q N 5.371 125.159 119.800 -0.019 0.000 2.394 681 Q HA 0.152 4.452 4.340 -0.066 0.000 0.261 681 Q C -0.512 175.481 176.000 -0.012 0.000 1.023 681 Q CA -0.423 55.373 55.803 -0.011 0.000 0.720 681 Q CB 0.614 29.349 28.738 -0.004 0.000 1.241 681 Q HN 0.825 nan 8.270 nan 0.000 0.483 682 D N 2.298 122.690 120.400 -0.012 0.000 3.229 682 D HA -0.403 4.197 4.640 -0.066 0.000 0.210 682 D C 0.605 176.893 176.300 -0.019 0.000 1.549 682 D CA 1.493 55.486 54.000 -0.012 0.000 1.062 682 D CB -0.537 40.260 40.800 -0.005 0.000 0.665 682 D HN 0.753 nan 8.370 nan 0.000 0.766 683 E N 1.435 121.627 120.200 -0.013 0.000 2.097 683 E HA -0.240 4.070 4.350 -0.066 0.000 0.196 683 E C 0.725 177.311 176.600 -0.024 0.000 1.000 683 E CA 0.884 57.276 56.400 -0.014 0.000 0.804 683 E CB -0.104 29.596 29.700 0.000 0.000 0.740 683 E HN 0.326 nan 8.360 nan 0.000 0.454 684 R N 0.604 121.094 120.500 -0.015 0.000 2.827 684 R HA 0.271 4.572 4.340 -0.066 0.000 0.269 684 R C 0.060 176.335 176.300 -0.041 0.000 1.048 684 R CA 0.030 56.121 56.100 -0.015 0.000 1.173 684 R CB 0.067 30.368 30.300 0.002 0.000 1.070 684 R HN 0.225 nan 8.270 nan 0.000 0.498 685 L N 2.922 124.119 121.223 -0.044 0.000 2.377 685 L HA 0.315 4.615 4.340 -0.066 0.000 0.270 685 L C -0.856 175.993 176.870 -0.035 0.000 0.991 685 L CA -0.800 54.001 54.840 -0.065 0.000 0.851 685 L CB 1.219 43.207 42.059 -0.119 0.000 1.218 685 L HN 0.147 nan 8.230 nan 0.000 0.420 686 L N 4.467 125.670 121.223 -0.033 0.000 2.292 686 L HA 0.364 4.665 4.340 -0.066 0.000 0.284 686 L C 0.005 176.836 176.870 -0.065 0.000 1.065 686 L CA 0.027 54.839 54.840 -0.047 0.000 0.806 686 L CB 1.195 43.215 42.059 -0.066 0.000 1.175 686 L HN 0.451 nan 8.230 nan 0.000 0.431 687 L N 3.973 125.149 121.223 -0.078 0.000 2.352 687 L HA 0.285 4.585 4.340 -0.066 0.000 0.272 687 L C 0.061 176.840 176.870 -0.152 0.000 1.109 687 L CA -0.575 54.215 54.840 -0.082 0.000 0.952 687 L CB 0.196 42.219 42.059 -0.060 0.000 1.314 687 L HN 0.476 nan 8.230 nan 0.000 0.427 688 K N 1.595 121.902 120.400 -0.155 0.000 2.285 688 K HA 0.158 4.438 4.320 -0.066 0.000 0.286 688 K C 0.418 176.987 176.600 -0.053 0.000 1.072 688 K CA -0.174 55.995 56.287 -0.196 0.000 0.913 688 K CB 0.817 33.313 32.500 -0.008 0.000 1.067 688 K HN 0.355 nan 8.250 nan 0.000 0.479 689 S N 4.420 120.127 115.700 0.011 0.000 3.544 689 S HA 0.043 4.474 4.470 -0.066 0.000 0.227 689 S C -0.018 174.612 174.600 0.050 0.000 1.387 689 S CA -0.543 57.677 58.200 0.033 0.000 1.182 689 S CB -1.476 61.780 63.200 0.093 0.000 1.243 689 S HN 0.806 nan 8.310 nan 0.000 0.467 704 L N 2.318 123.554 121.223 0.021 0.000 2.307 704 L HA 0.447 4.748 4.340 -0.066 0.000 0.282 704 L C 0.423 177.342 176.870 0.083 0.000 1.051 704 L CA -0.398 54.460 54.840 0.031 0.000 0.804 704 L CB 1.305 43.366 42.059 0.003 0.000 1.197 704 L HN 0.094 nan 8.230 nan 0.000 0.431 705 R N 3.531 124.116 120.500 0.142 0.000 2.582 705 R HA 0.201 4.502 4.340 -0.066 0.000 0.271 705 R C -1.642 174.688 176.300 0.050 0.000 1.078 705 R CA -1.293 54.854 56.100 0.078 0.000 1.127 705 R CB 0.640 30.958 30.300 0.031 0.000 1.038 705 R HN 0.396 nan 8.270 nan 0.000 0.500 706 P HA 0.058 nan 4.420 nan 0.000 0.244 706 P C -0.229 176.942 177.300 -0.214 0.000 1.191 706 P CA 0.362 63.395 63.100 -0.111 0.000 0.829 706 P CB 0.587 32.233 31.700 -0.090 0.000 1.008 707 V N 1.567 121.333 119.914 -0.246 0.000 2.539 707 V HA 0.386 4.467 4.120 -0.066 0.000 0.292 707 V C 0.086 175.969 176.094 -0.352 0.000 1.045 707 V CA -0.509 61.548 62.300 -0.405 0.000 0.945 707 V CB 1.539 32.875 31.823 -0.813 0.000 0.993 707 V HN -0.131 nan 8.190 nan 0.000 0.464 708 L N 4.870 125.876 121.223 -0.361 0.000 2.528 708 L HA 0.530 4.830 4.340 -0.066 0.000 0.267 708 L C -0.260 176.529 176.870 -0.136 0.000 0.961 708 L CA -0.766 53.825 54.840 -0.415 0.000 0.866 708 L CB 1.999 43.615 42.059 -0.739 0.000 1.248 708 L HN 0.585 nan 8.230 nan 0.000 0.404 709 R N 3.954 124.446 120.500 -0.012 0.000 2.389 709 R HA 0.247 4.548 4.340 -0.066 0.000 0.295 709 R C 0.611 177.040 176.300 0.215 0.000 1.075 709 R CA -0.364 55.807 56.100 0.119 0.000 1.005 709 R CB 1.241 31.623 30.300 0.136 0.000 0.987 709 R HN 0.708 nan 8.270 nan 0.000 0.452 710 L N 1.689 123.020 121.223 0.181 0.000 2.478 710 L HA -0.076 4.224 4.340 -0.066 0.000 0.223 710 L C 2.059 178.995 176.870 0.111 0.000 1.140 710 L CA 1.045 55.993 54.840 0.179 0.000 0.842 710 L CB -0.184 41.936 42.059 0.103 0.000 0.953 710 L HN 0.760 nan 8.230 nan 0.000 0.452 711 T N -4.111 110.507 114.554 0.107 0.000 3.227 711 T HA -0.039 4.271 4.350 -0.066 0.000 0.257 711 T C 1.273 176.006 174.700 0.056 0.000 1.162 711 T CA 0.799 62.938 62.100 0.064 0.000 1.051 711 T CB -0.141 68.762 68.868 0.058 0.000 0.953 711 T HN 0.374 nan 8.240 nan 0.000 0.535 712 S N -1.182 114.563 115.700 0.074 0.000 2.817 712 S HA 0.651 5.082 4.470 -0.066 0.000 0.262 712 S C 0.824 175.370 174.600 -0.090 0.000 1.051 712 S CA -0.096 58.128 58.200 0.040 0.000 1.185 712 S CB -0.106 63.159 63.200 0.108 0.000 1.152 712 S HN 0.697 nan 8.310 nan 0.000 0.653 713 A N 2.188 124.871 122.820 -0.227 0.000 2.475 713 A HA 0.670 4.950 4.320 -0.066 0.000 0.239 713 A C -0.023 177.338 177.584 -0.372 0.000 1.087 713 A CA 0.180 51.819 52.037 -0.663 0.000 0.779 713 A CB 0.048 18.727 19.000 -0.537 0.000 1.036 713 A HN 1.118 nan 8.150 nan 0.000 0.506 714 M N 0.451 119.820 119.600 -0.387 0.000 2.569 714 M HA 0.463 4.903 4.480 -0.066 0.000 0.287 714 M C -0.848 175.394 176.300 -0.095 0.000 1.130 714 M CA -0.075 55.123 55.300 -0.170 0.000 0.885 714 M CB 1.788 34.320 32.600 -0.113 0.000 1.759 714 M HN 1.019 nan 8.290 nan 0.000 0.515 715 T N 0.618 115.163 114.554 -0.014 0.000 2.908 715 T HA 0.894 5.205 4.350 -0.066 0.000 0.290 715 T C -0.865 173.896 174.700 0.102 0.000 1.034 715 T CA -0.939 61.210 62.100 0.082 0.000 1.010 715 T CB 1.939 70.839 68.868 0.053 0.000 1.068 715 T HN 0.742 nan 8.240 nan 0.000 0.481 716 R N 0.834 121.443 120.500 0.182 0.000 2.698 716 R HA 0.464 4.765 4.340 -0.066 0.000 0.275 716 R C -0.466 175.904 176.300 0.116 0.000 1.001 716 R CA -0.775 55.414 56.100 0.149 0.000 0.896 716 R CB 2.013 32.442 30.300 0.216 0.000 1.218 716 R HN 0.857 nan 8.270 nan 0.000 0.462 717 E N 0.573 120.808 120.200 0.058 0.000 2.408 717 E HA 0.187 4.497 4.350 -0.066 0.000 0.259 717 E C -0.541 175.989 176.600 -0.116 0.000 1.110 717 E CA -0.224 56.189 56.400 0.023 0.000 0.929 717 E CB 1.059 30.786 29.700 0.045 0.000 0.971 717 E HN 0.096 nan 8.360 nan 0.000 0.438 718 V N 2.815 122.628 119.914 -0.167 0.000 2.370 718 V HA 0.154 4.234 4.120 -0.066 0.000 0.283 718 V C 0.846 176.886 176.094 -0.089 0.000 1.023 718 V CA 0.032 62.160 62.300 -0.286 0.000 0.857 718 V CB 1.123 32.697 31.823 -0.414 0.000 0.985 718 V HN 0.895 nan 8.190 nan 0.000 0.443 719 A N 3.982 126.775 122.820 -0.045 0.000 1.933 719 A HA -0.083 4.197 4.320 -0.066 0.000 0.218 719 A C 1.532 179.060 177.584 -0.093 0.000 1.175 719 A CA 1.936 53.974 52.037 0.001 0.000 0.628 719 A CB -0.350 18.666 19.000 0.027 0.000 0.814 719 A HN 0.897 nan 8.150 nan 0.000 0.444 720 T N -2.264 112.227 114.554 -0.104 0.000 3.315 720 T HA 0.489 4.799 4.350 -0.066 0.000 0.275 720 T C -0.716 173.888 174.700 -0.159 0.000 1.598 720 T CA 0.116 62.135 62.100 -0.136 0.000 1.368 720 T CB 0.215 69.046 68.868 -0.063 0.000 1.079 720 T HN 0.214 nan 8.240 nan 0.000 0.703 721 D N 0.503 120.749 120.400 -0.258 0.000 3.312 721 D HA -0.061 4.540 4.640 -0.066 0.000 0.117 721 D C 0.094 176.332 176.300 -0.103 0.000 0.845 721 D CA -0.361 53.536 54.000 -0.171 0.000 1.940 721 D CB -0.556 40.191 40.800 -0.089 0.000 1.357 721 D HN 0.336 nan 8.370 nan 0.000 0.902 722 H N 1.644 120.719 119.070 0.008 0.000 2.563 722 H HA 0.133 4.650 4.556 -0.066 0.000 0.272 722 H C 1.186 176.539 175.328 0.042 0.000 1.005 722 H CA 0.685 56.744 56.048 0.019 0.000 1.171 722 H CB 0.545 30.317 29.762 0.017 0.000 1.351 722 H HN 0.338 nan 8.280 nan 0.000 0.602 723 K N -0.164 120.317 120.400 0.134 0.000 2.358 723 K HA 0.342 4.622 4.320 -0.066 0.000 0.197 723 K C 0.413 177.096 176.600 0.139 0.000 1.025 723 K CA -0.070 56.296 56.287 0.132 0.000 1.104 723 K CB 1.165 33.724 32.500 0.098 0.000 0.855 723 K HN 0.026 nan 8.250 nan 0.000 0.531 724 A N 1.320 124.197 122.820 0.095 0.000 2.355 724 A HA 0.697 4.978 4.320 -0.066 0.000 0.324 724 A C -0.710 176.920 177.584 0.076 0.000 1.117 724 A CA -0.740 51.318 52.037 0.035 0.000 0.785 724 A CB 0.462 19.427 19.000 -0.059 0.000 1.254 724 A HN 0.213 nan 8.150 nan 0.000 0.453 725 F N -0.538 119.363 119.950 -0.082 0.000 2.620 725 F HA 0.854 5.341 4.527 -0.066 0.000 0.320 725 F C -1.560 174.215 175.800 -0.041 0.000 1.069 725 F CA -1.386 56.546 58.000 -0.112 0.000 0.953 725 F CB 1.005 39.992 39.000 -0.022 0.000 1.322 725 F HN 0.436 nan 8.300 nan 0.000 0.479 726 Y N 1.020 121.433 120.300 0.188 0.000 2.387 726 Y HA 0.708 5.218 4.550 -0.066 0.000 0.330 726 Y C -0.298 175.720 175.900 0.198 0.000 1.133 726 Y CA -1.859 56.308 58.100 0.112 0.000 1.152 726 Y CB 1.814 40.339 38.460 0.108 0.000 1.215 726 Y HN 0.539 nan 8.280 nan 0.000 0.466 727 V N 4.289 124.394 119.914 0.318 0.000 2.656 727 V HA 0.566 4.646 4.120 -0.066 0.000 0.307 727 V C -0.823 175.355 176.094 0.139 0.000 1.051 727 V CA -0.935 61.461 62.300 0.161 0.000 0.893 727 V CB 2.266 34.162 31.823 0.122 0.000 0.999 727 V HN 0.672 nan 8.190 nan 0.000 0.426 728 L N 3.639 124.777 121.223 -0.142 0.000 2.393 728 L HA 0.706 5.006 4.340 -0.066 0.000 0.260 728 L C -1.802 174.888 176.870 -0.299 0.000 1.002 728 L CA -0.410 54.439 54.840 0.016 0.000 0.818 728 L CB 2.603 44.682 42.059 0.034 0.000 1.369 728 L HN 0.598 nan 8.230 nan 0.000 0.412 729 F N 1.969 121.947 119.950 0.046 0.000 2.552 729 F HA 0.295 4.783 4.527 -0.066 0.000 0.369 729 F C 0.821 176.639 175.800 0.030 0.000 1.112 729 F CA -0.718 57.294 58.000 0.020 0.000 1.129 729 F CB 1.535 40.530 39.000 -0.007 0.000 1.360 729 F HN 0.470 nan 8.300 nan 0.000 0.473 735 A N 1.902 124.785 122.820 0.105 0.000 2.331 735 A HA -0.064 4.217 4.320 -0.066 0.000 0.274 735 A C -0.165 177.466 177.584 0.078 0.000 1.395 735 A CA 0.902 53.003 52.037 0.107 0.000 0.721 735 A CB -1.409 17.630 19.000 0.066 0.000 1.160 735 A HN 0.168 nan 8.150 nan 0.000 0.345 736 Q N -2.197 117.664 119.800 0.102 0.000 2.407 736 Q HA -0.160 4.141 4.340 -0.066 0.000 0.323 736 Q C -0.517 175.647 176.000 0.273 0.000 1.421 736 Q CA 1.982 57.934 55.803 0.248 0.000 0.799 736 Q CB -1.845 27.095 28.738 0.337 0.000 1.073 736 Q HN 1.326 nan 8.270 nan 0.000 0.345 737 I N 1.705 122.338 120.570 0.104 0.000 2.439 737 I HA 0.333 4.463 4.170 -0.066 0.000 0.285 737 I C -0.366 175.766 176.117 0.025 0.000 1.021 737 I CA -0.762 60.597 61.300 0.098 0.000 1.091 737 I CB 1.279 39.204 38.000 -0.125 0.000 1.242 737 I HN 0.175 nan 8.210 nan 0.000 0.439 738 Y N 4.743 125.121 120.300 0.130 0.000 2.369 738 Y HA 0.334 4.845 4.550 -0.066 0.000 0.337 738 Y C 0.339 176.321 175.900 0.137 0.000 0.961 738 Y CA -0.556 57.605 58.100 0.102 0.000 1.186 738 Y CB 1.156 39.483 38.460 -0.222 0.000 1.139 738 Y HN 0.483 nan 8.280 nan 0.000 0.494 739 E N 5.298 125.737 120.200 0.399 0.000 2.115 739 E HA 0.444 4.755 4.350 -0.066 0.000 0.282 739 E C -1.563 175.102 176.600 0.109 0.000 0.987 739 E CA -0.521 56.042 56.400 0.271 0.000 0.797 739 E CB 0.678 30.569 29.700 0.319 0.000 1.086 739 E HN 0.660 nan 8.360 nan 0.000 0.397 740 L N 4.919 125.937 121.223 -0.342 0.000 2.372 740 L HA 0.405 4.705 4.340 -0.066 0.000 0.273 740 L C -0.487 176.107 176.870 -0.460 0.000 0.989 740 L CA -0.867 53.700 54.840 -0.457 0.000 0.841 740 L CB 1.784 43.354 42.059 -0.816 0.000 1.225 740 L HN 0.284 nan 8.230 nan 0.000 0.414 741 V N 3.235 123.062 119.914 -0.146 0.000 2.439 741 V HA 0.773 4.853 4.120 -0.066 0.000 0.282 741 V C 0.514 176.627 176.094 0.032 0.000 1.039 741 V CA -0.206 62.073 62.300 -0.035 0.000 0.913 741 V CB 1.558 33.380 31.823 -0.002 0.000 0.983 741 V HN 0.874 nan 8.190 nan 0.000 0.460 742 A N 4.554 127.446 122.820 0.120 0.000 2.246 742 A HA 0.436 4.717 4.320 -0.066 0.000 0.291 742 A C 0.748 178.409 177.584 0.128 0.000 1.103 742 A CA -0.141 51.995 52.037 0.165 0.000 0.844 742 A CB 0.727 19.892 19.000 0.274 0.000 1.136 742 A HN 0.891 nan 8.150 nan 0.000 0.500 743 Q N -1.300 118.580 119.800 0.134 0.000 2.269 743 Q HA 0.057 4.357 4.340 -0.066 0.000 0.201 743 Q C 0.446 176.504 176.000 0.097 0.000 0.946 743 Q CA 1.229 57.093 55.803 0.102 0.000 0.877 743 Q CB 0.271 29.067 28.738 0.096 0.000 0.963 743 Q HN 0.791 nan 8.270 nan 0.000 0.472 744 T N -2.304 112.320 114.554 0.117 0.000 2.865 744 T HA 0.284 4.594 4.350 -0.066 0.000 0.294 744 T C 0.931 175.701 174.700 0.117 0.000 1.119 744 T CA -0.710 61.451 62.100 0.101 0.000 1.007 744 T CB 1.511 70.427 68.868 0.080 0.000 1.225 744 T HN -0.151 nan 8.240 nan 0.000 0.515 745 V N 2.145 122.116 119.914 0.095 0.000 2.270 745 V HA -0.102 3.978 4.120 -0.066 0.000 0.245 745 V C 2.942 179.080 176.094 0.074 0.000 1.043 745 V CA 2.462 64.817 62.300 0.091 0.000 1.014 745 V CB -1.294 30.567 31.823 0.063 0.000 0.645 745 V HN 1.013 nan 8.190 nan 0.000 0.447 746 S N -0.031 115.699 115.700 0.050 0.000 2.383 746 S HA -0.311 4.119 4.470 -0.066 0.000 0.229 746 S C 1.804 176.427 174.600 0.039 0.000 1.030 746 S CA 1.927 60.143 58.200 0.027 0.000 1.002 746 S CB -0.551 62.658 63.200 0.015 0.000 0.829 746 S HN 0.683 nan 8.310 nan 0.000 0.467 747 E N 1.778 122.032 120.200 0.090 0.000 2.021 747 E HA -0.240 4.071 4.350 -0.066 0.000 0.200 747 E C 2.356 179.095 176.600 0.231 0.000 1.015 747 E CA 1.872 58.366 56.400 0.157 0.000 0.824 747 E CB -0.194 29.648 29.700 0.237 0.000 0.762 747 E HN 0.807 nan 8.360 nan 0.000 0.454 748 R N 1.253 121.908 120.500 0.260 0.000 2.120 748 R HA -0.096 4.205 4.340 -0.066 0.000 0.234 748 R C 1.853 178.159 176.300 0.009 0.000 1.123 748 R CA 1.567 57.810 56.100 0.238 0.000 0.975 748 R CB -0.225 30.279 30.300 0.341 0.000 0.866 748 R HN -0.005 nan 8.270 nan 0.000 0.446 749 K N 0.461 120.869 120.400 0.013 0.000 2.009 749 K HA -0.186 4.094 4.320 -0.066 0.000 0.210 749 K C 1.977 178.522 176.600 -0.093 0.000 1.049 749 K CA 1.866 58.124 56.287 -0.049 0.000 0.929 749 K CB -0.380 32.100 32.500 -0.032 0.000 0.714 749 K HN 0.281 nan 8.250 nan 0.000 0.440 750 N N 0.191 118.837 118.700 -0.090 0.000 2.069 750 N HA -0.204 4.496 4.740 -0.066 0.000 0.191 750 N C 1.526 176.899 175.510 -0.228 0.000 1.031 750 N CA 1.638 54.579 53.050 -0.182 0.000 0.852 750 N CB -0.257 38.097 38.487 -0.222 0.000 1.018 750 N HN 0.265 nan 8.380 nan 0.000 0.423 751 W N 0.414 121.569 121.300 -0.243 0.000 2.317 751 W HA -0.239 4.381 4.660 -0.067 0.000 0.318 751 W C 2.720 178.985 176.519 -0.422 0.000 1.227 751 W CA 1.220 58.386 57.345 -0.297 0.000 1.269 751 W CB -0.708 28.559 29.460 -0.322 0.000 1.155 751 W HN 0.178 nan 8.180 nan 0.000 0.484 752 C N -0.532 118.575 119.300 -0.322 0.000 2.413 752 C HA -0.168 4.253 4.460 -0.066 0.000 0.277 752 C C 2.889 177.789 174.990 -0.151 0.000 1.265 752 C CA 1.250 60.081 59.018 -0.312 0.000 1.752 752 C CB -1.728 25.824 27.740 -0.314 0.000 1.998 752 C HN 0.440 nan 8.230 nan 0.000 0.489 753 A N 0.542 123.276 122.820 -0.144 0.000 1.877 753 A HA -0.079 4.201 4.320 -0.066 0.000 0.216 753 A C 2.146 179.659 177.584 -0.119 0.000 1.186 753 A CA 1.431 53.396 52.037 -0.121 0.000 0.620 753 A CB -0.597 18.325 19.000 -0.129 0.000 0.822 753 A HN 0.601 nan 8.150 nan 0.000 0.443 754 L N -0.605 120.525 121.223 -0.155 0.000 2.056 754 L HA -0.172 4.128 4.340 -0.066 0.000 0.207 754 L C 2.541 179.381 176.870 -0.050 0.000 1.078 754 L CA 1.284 56.033 54.840 -0.152 0.000 0.749 754 L CB -0.671 41.203 42.059 -0.308 0.000 0.901 754 L HN 0.384 nan 8.230 nan 0.000 0.433 755 I N 0.115 120.694 120.570 0.016 0.000 2.113 755 I HA -0.294 3.837 4.170 -0.066 0.000 0.238 755 I C 2.714 178.824 176.117 -0.012 0.000 1.070 755 I CA 2.026 63.352 61.300 0.044 0.000 1.332 755 I CB -0.810 37.240 38.000 0.084 0.000 1.044 755 I HN 0.388 nan 8.210 nan 0.000 0.402 756 T N -1.504 113.027 114.554 -0.038 0.000 2.849 756 T HA -0.206 4.105 4.350 -0.066 0.000 0.270 756 T C 1.622 176.299 174.700 -0.038 0.000 1.066 756 T CA 1.383 63.456 62.100 -0.045 0.000 1.130 756 T CB -0.474 68.364 68.868 -0.050 0.000 0.864 756 T HN 0.423 nan 8.240 nan 0.000 0.481 757 E N 0.795 120.970 120.200 -0.042 0.000 2.072 757 E HA -0.079 4.232 4.350 -0.066 0.000 0.191 757 E C 2.432 179.016 176.600 -0.026 0.000 0.985 757 E CA 1.577 57.954 56.400 -0.040 0.000 0.801 757 E CB -0.148 29.519 29.700 -0.055 0.000 0.750 757 E HN 0.583 nan 8.360 nan 0.000 0.452 758 T N 0.734 115.278 114.554 -0.017 0.000 2.851 758 T HA -0.031 4.279 4.350 -0.066 0.000 0.262 758 T C 2.010 176.713 174.700 0.005 0.000 1.043 758 T CA 0.907 63.006 62.100 -0.001 0.000 1.140 758 T CB -0.199 68.678 68.868 0.016 0.000 0.872 758 T HN 0.189 nan 8.240 nan 0.000 0.446 759 A N 1.901 124.721 122.820 -0.000 0.000 1.851 759 A HA 0.040 4.321 4.320 -0.066 0.000 0.216 759 A C 2.677 180.258 177.584 -0.005 0.000 1.195 759 A CA 2.039 54.074 52.037 -0.003 0.000 0.622 759 A CB -1.598 17.383 19.000 -0.031 0.000 0.831 759 A HN 0.500 nan 8.150 nan 0.000 0.444 760 G N -0.799 107.993 108.800 -0.014 0.000 2.503 760 G HA2 -0.236 3.684 3.960 -0.066 0.000 0.221 760 G HA3 -0.236 3.684 3.960 -0.066 0.000 0.221 760 G C 1.716 176.613 174.900 -0.006 0.000 1.131 760 G CA 1.372 46.465 45.100 -0.012 0.000 0.756 760 G HN 0.490 nan 8.290 nan 0.000 0.572 761 S N -0.428 115.269 115.700 -0.005 0.000 2.488 761 S HA 0.012 4.442 4.470 -0.066 0.000 0.246 761 S C 0.442 175.045 174.600 0.005 0.000 0.992 761 S CA 0.350 58.549 58.200 -0.001 0.000 0.963 761 S CB -0.125 63.075 63.200 -0.001 0.000 0.754 761 S HN 0.104 nan 8.310 nan 0.000 0.519 762 L N 1.586 122.814 121.223 0.008 0.000 2.296 762 L HA 0.459 4.759 4.340 -0.066 0.000 0.286 762 L C -0.044 176.834 176.870 0.013 0.000 1.023 762 L CA -0.525 54.323 54.840 0.014 0.000 0.812 762 L CB 1.274 43.347 42.059 0.022 0.000 1.223 762 L HN -0.227 nan 8.230 nan 0.000 0.421 763 K N 1.674 122.082 120.400 0.013 0.000 2.350 763 K HA 0.332 4.613 4.320 -0.066 0.000 0.279 763 K C -0.821 175.788 176.600 0.014 0.000 1.027 763 K CA -0.094 56.200 56.287 0.012 0.000 0.969 763 K CB 0.819 33.325 32.500 0.011 0.000 0.954 763 K HN 0.316 nan 8.250 nan 0.000 0.474 764 V N 7.120 127.042 119.914 0.012 0.000 2.408 764 V HA 0.213 4.293 4.120 -0.066 0.000 0.267 764 V C -1.484 174.617 176.094 0.012 0.000 1.047 764 V CA -1.287 61.021 62.300 0.014 0.000 0.937 764 V CB 0.439 32.269 31.823 0.012 0.000 0.999 764 V HN 0.865 nan 8.190 nan 0.000 0.472 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.107 63.100 0.012 0.000 0.800 765 P CB 0.000 31.707 31.700 0.012 0.000 0.726