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 3odx_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 SDPXLSEFKN LDITKKKLVH EGPLTWRVTK DATA SEQUENCE DKAVEVHVLL LDDLLLLLQR QDERLLLKSH SXXXXXXXXX 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 0.000 177.300 177.300 0.000 0.000 1.155 411 P CA 0.000 63.100 63.100 0.000 0.000 0.800 411 P CB 0.000 31.700 31.700 0.000 0.000 0.726 412 K N 0.375 120.775 120.400 0.000 0.000 2.400 412 K HA 0.075 4.421 4.320 0.043 0.000 0.194 412 K C 1.170 177.771 176.600 0.001 0.000 1.033 412 K CA 0.641 56.928 56.287 0.001 0.000 1.021 412 K CB 0.238 32.738 32.500 0.000 0.000 0.808 412 K HN 0.374 nan 8.250 nan 0.000 0.505 413 S N 1.331 117.032 115.700 0.001 0.000 2.387 413 S HA -0.156 4.340 4.470 0.043 0.000 0.230 413 S C 1.690 176.291 174.600 0.002 0.000 1.035 413 S CA 1.160 59.361 58.200 0.001 0.000 1.014 413 S CB -0.089 63.112 63.200 0.001 0.000 0.836 413 S HN 0.372 nan 8.310 nan 0.000 0.466 414 Q N 0.523 120.324 119.800 0.002 0.000 2.123 414 Q HA -0.041 4.325 4.340 0.043 0.000 0.199 414 Q C 2.636 178.637 176.000 0.002 0.000 0.966 414 Q CA 1.384 57.188 55.803 0.002 0.000 0.845 414 Q CB -0.897 27.842 28.738 0.001 0.000 0.907 414 Q HN 0.668 nan 8.270 nan 0.000 0.439 415 V N -0.818 119.098 119.914 0.002 0.000 2.295 415 V HA -0.209 3.937 4.120 0.043 0.000 0.246 415 V C 2.315 178.410 176.094 0.003 0.000 1.049 415 V CA 1.972 64.273 62.300 0.002 0.000 1.024 415 V CB -0.524 31.300 31.823 0.001 0.000 0.648 415 V HN 0.046 nan 8.190 nan 0.000 0.447 416 K N 0.760 121.162 120.400 0.003 0.000 2.002 416 K HA -0.141 4.205 4.320 0.043 0.000 0.209 416 K C 2.521 179.125 176.600 0.006 0.000 1.048 416 K CA 2.096 58.385 56.287 0.004 0.000 0.930 416 K CB -0.657 31.845 32.500 0.004 0.000 0.714 416 K HN 0.497 nan 8.250 nan 0.000 0.438 417 R N -0.020 120.483 120.500 0.006 0.000 2.112 417 R HA -0.228 4.138 4.340 0.043 0.000 0.242 417 R C 2.114 178.419 176.300 0.008 0.000 1.137 417 R CA 1.998 58.102 56.100 0.008 0.000 0.944 417 R CB -0.184 30.120 30.300 0.007 0.000 0.857 417 R HN 0.269 nan 8.270 nan 0.000 0.435 418 Q N 0.464 120.267 119.800 0.005 0.000 2.020 418 Q HA -0.168 4.198 4.340 0.043 0.000 0.202 418 Q C 1.978 177.980 176.000 0.004 0.000 0.982 418 Q CA 1.643 57.448 55.803 0.004 0.000 0.838 418 Q CB -0.324 28.415 28.738 0.002 0.000 0.899 418 Q HN 0.508 nan 8.270 nan 0.000 0.423 419 E N -0.120 120.083 120.200 0.004 0.000 2.048 419 E HA -0.180 4.196 4.350 0.043 0.000 0.202 419 E C 2.131 178.736 176.600 0.008 0.000 1.021 419 E CA 1.775 58.178 56.400 0.005 0.000 0.825 419 E CB -0.077 29.626 29.700 0.004 0.000 0.756 419 E HN 0.091 nan 8.360 nan 0.000 0.454 420 V N 1.373 121.293 119.914 0.011 0.000 2.255 420 V HA -0.287 3.859 4.120 0.043 0.000 0.247 420 V C 2.323 178.431 176.094 0.023 0.000 1.051 420 V CA 1.767 64.078 62.300 0.018 0.000 1.018 420 V CB -0.496 31.340 31.823 0.020 0.000 0.641 420 V HN 0.292 nan 8.190 nan 0.000 0.445 421 I N -0.137 120.446 120.570 0.020 0.000 2.194 421 I HA -0.298 3.898 4.170 0.043 0.000 0.246 421 I C 2.691 178.813 176.117 0.009 0.000 1.093 421 I CA 1.791 63.102 61.300 0.019 0.000 1.355 421 I CB -0.431 37.576 38.000 0.012 0.000 1.046 421 I HN 0.266 nan 8.210 nan 0.000 0.413 422 S N -0.034 115.669 115.700 0.004 0.000 2.353 422 S HA -0.287 4.209 4.470 0.043 0.000 0.222 422 S C 1.971 176.573 174.600 0.004 0.000 1.035 422 S CA 1.773 59.973 58.200 -0.000 0.000 1.025 422 S CB -0.305 62.894 63.200 -0.000 0.000 0.902 422 S HN 0.443 nan 8.310 nan 0.000 0.440 423 E N 0.274 120.480 120.200 0.010 0.000 2.065 423 E HA -0.240 4.136 4.350 0.043 0.000 0.201 423 E C 2.135 178.749 176.600 0.022 0.000 1.016 423 E CA 1.524 57.932 56.400 0.013 0.000 0.818 423 E CB -0.256 29.452 29.700 0.013 0.000 0.749 423 E HN 0.351 nan 8.360 nan 0.000 0.453 424 L N 0.870 122.116 121.223 0.039 0.000 2.013 424 L HA -0.200 4.166 4.340 0.043 0.000 0.212 424 L C 2.365 179.260 176.870 0.041 0.000 1.073 424 L CA 1.701 56.586 54.840 0.075 0.000 0.753 424 L CB -0.703 41.428 42.059 0.120 0.000 0.890 424 L HN 0.289 nan 8.230 nan 0.000 0.432 425 L N -1.249 119.968 121.223 -0.010 0.000 1.970 425 L HA -0.179 4.187 4.340 0.043 0.000 0.212 425 L C 2.395 179.257 176.870 -0.014 0.000 1.071 425 L CA 2.055 56.865 54.840 -0.049 0.000 0.751 425 L CB -0.708 41.317 42.059 -0.056 0.000 0.889 425 L HN 0.118 nan 8.230 nan 0.000 0.432 426 V N -0.030 119.882 119.914 -0.002 0.000 2.255 426 V HA -0.361 3.785 4.120 0.043 0.000 0.247 426 V C 2.808 178.913 176.094 0.019 0.000 1.051 426 V CA 2.439 64.743 62.300 0.006 0.000 1.018 426 V CB -1.194 30.632 31.823 0.004 0.000 0.641 426 V HN 0.844 nan 8.190 nan 0.000 0.445 427 T N -1.756 112.812 114.554 0.022 0.000 2.788 427 T HA -0.250 4.126 4.350 0.043 0.000 0.268 427 T C 1.733 176.467 174.700 0.057 0.000 1.044 427 T CA 1.753 63.868 62.100 0.025 0.000 1.139 427 T CB -0.348 68.521 68.868 0.000 0.000 0.867 427 T HN 0.441 nan 8.240 nan 0.000 0.454 428 E N 2.088 122.338 120.200 0.083 0.000 2.085 428 E HA 0.007 4.383 4.350 0.043 0.000 0.194 428 E C 2.349 179.029 176.600 0.132 0.000 0.994 428 E CA 1.503 57.994 56.400 0.153 0.000 0.801 428 E CB -0.960 28.841 29.700 0.169 0.000 0.743 428 E HN 0.645 nan 8.360 nan 0.000 0.453 429 A N 0.806 123.667 122.820 0.069 0.000 1.883 429 A HA -0.110 4.236 4.320 0.043 0.000 0.217 429 A C 2.470 180.084 177.584 0.049 0.000 1.186 429 A CA 2.298 54.365 52.037 0.051 0.000 0.624 429 A CB -1.146 17.868 19.000 0.023 0.000 0.822 429 A HN 0.397 nan 8.150 nan 0.000 0.444 430 A N -1.113 121.736 122.820 0.048 0.000 1.940 430 A HA -0.192 4.154 4.320 0.043 0.000 0.219 430 A C 2.015 179.619 177.584 0.034 0.000 1.176 430 A CA 2.227 54.285 52.037 0.035 0.000 0.631 430 A CB -0.816 18.204 19.000 0.033 0.000 0.814 430 A HN 0.800 nan 8.150 nan 0.000 0.446 431 H N -0.609 118.437 119.070 -0.040 0.000 2.299 431 H HA -0.046 4.536 4.556 0.043 0.000 0.302 431 H C 1.909 177.193 175.328 -0.074 0.000 1.078 431 H CA 1.936 57.933 56.048 -0.086 0.000 1.323 431 H CB -0.300 29.368 29.762 -0.156 0.000 1.381 431 H HN 0.083 nan 8.280 nan 0.000 0.498 432 V N 1.131 121.034 119.914 -0.017 0.000 2.282 432 V HA -0.332 3.814 4.120 0.043 0.000 0.249 432 V C 2.701 178.755 176.094 -0.066 0.000 1.057 432 V CA 2.367 64.651 62.300 -0.027 0.000 1.032 432 V CB -0.637 31.230 31.823 0.073 0.000 0.645 432 V HN 0.433 nan 8.190 nan 0.000 0.447 433 R N -1.112 119.367 120.500 -0.035 0.000 2.094 433 R HA -0.264 4.102 4.340 0.043 0.000 0.239 433 R C 2.321 178.593 176.300 -0.047 0.000 1.137 433 R CA 2.407 58.490 56.100 -0.028 0.000 0.943 433 R CB -0.356 29.939 30.300 -0.008 0.000 0.850 433 R HN 0.364 nan 8.270 nan 0.000 0.433 434 M N 0.889 120.439 119.600 -0.083 0.000 2.115 434 M HA -0.184 4.322 4.480 0.043 0.000 0.258 434 M C 2.106 178.340 176.300 -0.110 0.000 1.071 434 M CA 1.662 56.907 55.300 -0.090 0.000 1.100 434 M CB -0.789 31.734 32.600 -0.128 0.000 1.292 434 M HN 0.245 nan 8.290 nan 0.000 0.415 435 L N -0.864 120.218 121.223 -0.235 0.000 2.034 435 L HA -0.364 4.002 4.340 0.043 0.000 0.217 435 L C 2.527 179.359 176.870 -0.064 0.000 1.077 435 L CA 1.813 56.531 54.840 -0.203 0.000 0.769 435 L CB -0.752 41.131 42.059 -0.293 0.000 0.890 435 L HN 0.389 nan 8.230 nan 0.000 0.435 436 R N -0.938 119.536 120.500 -0.044 0.000 2.081 436 R HA -0.122 4.244 4.340 0.043 0.000 0.235 436 R C 2.223 178.578 176.300 0.093 0.000 1.131 436 R CA 1.164 57.270 56.100 0.011 0.000 0.960 436 R CB -0.479 29.809 30.300 -0.019 0.000 0.856 436 R HN 0.191 nan 8.270 nan 0.000 0.436 437 V N 1.629 121.589 119.914 0.076 0.000 2.255 437 V HA -0.271 3.875 4.120 0.043 0.000 0.247 437 V C 2.277 178.508 176.094 0.227 0.000 1.051 437 V CA 1.786 64.168 62.300 0.136 0.000 1.018 437 V CB -0.489 31.402 31.823 0.112 0.000 0.641 437 V HN 0.247 nan 8.190 nan 0.000 0.445 438 L N -0.266 121.044 121.223 0.146 0.000 2.021 438 L HA -0.268 4.098 4.340 0.043 0.000 0.215 438 L C 2.544 179.509 176.870 0.158 0.000 1.074 438 L CA 2.494 57.409 54.840 0.124 0.000 0.760 438 L CB -0.936 41.120 42.059 -0.005 0.000 0.889 438 L HN 0.532 nan 8.230 nan 0.000 0.433 439 H N -0.625 118.461 119.070 0.027 0.000 2.293 439 H HA -0.151 4.430 4.556 0.043 0.000 0.300 439 H C 1.661 177.094 175.328 0.175 0.000 1.082 439 H CA 2.178 58.267 56.048 0.068 0.000 1.308 439 H CB 0.009 29.791 29.762 0.034 0.000 1.375 439 H HN 0.408 nan 8.280 nan 0.000 0.495 440 D N 0.155 120.786 120.400 0.385 0.000 2.149 440 D HA -0.067 4.599 4.640 0.043 0.000 0.201 440 D C 2.239 178.615 176.300 0.127 0.000 0.972 440 D CA 0.510 54.685 54.000 0.292 0.000 0.835 440 D CB -0.031 40.895 40.800 0.212 0.000 0.966 440 D HN 0.279 nan 8.370 nan 0.000 0.476 441 L N -1.388 119.896 121.223 0.103 0.000 2.513 441 L HA 0.176 4.542 4.340 0.043 0.000 0.222 441 L C 1.204 177.841 176.870 -0.389 0.000 1.096 441 L CA 0.678 55.421 54.840 -0.161 0.000 0.857 441 L CB 0.139 42.071 42.059 -0.211 0.000 1.026 441 L HN -0.058 nan 8.230 nan 0.000 0.469 442 F N -3.411 116.600 119.950 0.101 0.000 2.362 442 F HA 0.094 4.647 4.527 0.044 0.000 0.264 442 F C 1.915 177.812 175.800 0.162 0.000 0.905 442 F CA 0.057 58.167 58.000 0.183 0.000 1.142 442 F CB -0.727 38.355 39.000 0.137 0.000 1.250 442 F HN -0.143 nan 8.300 nan 0.000 0.771 443 F N 1.646 121.547 119.950 -0.082 0.000 2.026 443 F HA -0.255 4.298 4.527 0.043 0.000 0.296 443 F C 2.611 178.347 175.800 -0.107 0.000 1.133 443 F CA 2.408 60.236 58.000 -0.285 0.000 1.188 443 F CB -0.841 37.784 39.000 -0.625 0.000 0.968 443 F HN 0.031 nan 8.300 nan 0.000 0.476 444 Q N 0.186 119.830 119.800 -0.259 0.000 2.030 444 Q HA -0.186 4.180 4.340 0.043 0.000 0.204 444 Q C -0.496 175.445 176.000 -0.098 0.000 0.986 444 Q CA 2.336 57.963 55.803 -0.293 0.000 0.843 444 Q CB -1.261 27.390 28.738 -0.145 0.000 0.904 444 Q HN 0.260 nan 8.270 nan 0.000 0.420 445 P HA -0.186 nan 4.420 nan 0.000 0.216 445 P C 1.047 178.446 177.300 0.165 0.000 1.153 445 P CA 1.655 64.871 63.100 0.193 0.000 0.858 445 P CB -0.125 31.823 31.700 0.414 0.000 0.789 446 M N -1.471 118.238 119.600 0.181 0.000 2.296 446 M HA -0.076 4.430 4.480 0.043 0.000 0.265 446 M C 2.061 178.435 176.300 0.124 0.000 1.064 446 M CA 1.606 57.041 55.300 0.225 0.000 1.109 446 M CB -0.657 32.161 32.600 0.365 0.000 1.396 446 M HN -0.081 nan 8.290 nan 0.000 0.430 447 A N 0.548 123.331 122.820 -0.061 0.000 1.929 447 A HA -0.123 4.223 4.320 0.043 0.000 0.216 447 A C 1.891 179.434 177.584 -0.068 0.000 1.176 447 A CA 1.367 53.330 52.037 -0.122 0.000 0.628 447 A CB -0.419 18.392 19.000 -0.315 0.000 0.816 447 A HN 0.522 nan 8.150 nan 0.000 0.444 448 E N -1.115 119.051 120.200 -0.056 0.000 2.230 448 E HA -0.067 4.309 4.350 0.043 0.000 0.192 448 E C 1.425 177.973 176.600 -0.088 0.000 0.987 448 E CA 0.781 57.151 56.400 -0.049 0.000 0.841 448 E CB -0.192 29.500 29.700 -0.015 0.000 0.783 448 E HN 0.600 nan 8.360 nan 0.000 0.481 449 C N 1.055 120.275 119.300 -0.134 0.000 2.576 449 C HA 0.101 4.587 4.460 0.043 0.000 0.267 449 C C 0.584 175.307 174.990 -0.444 0.000 1.364 449 C CA -0.552 58.252 59.018 -0.357 0.000 1.723 449 C CB -1.626 25.737 27.740 -0.628 0.000 1.778 449 C HN 0.512 nan 8.230 nan 0.000 0.572 450 L N -2.207 118.888 121.223 -0.213 0.000 4.105 450 L HA -0.257 4.109 4.340 0.043 0.000 0.484 450 L C 0.440 177.197 176.870 -0.188 0.000 1.129 450 L CA 0.610 55.372 54.840 -0.129 0.000 0.657 450 L CB -2.678 39.323 42.059 -0.096 0.000 1.409 450 L HN 0.146 nan 8.230 nan 0.000 0.770 451 F N -0.029 119.849 119.950 -0.119 0.000 2.146 451 F HA 0.177 4.730 4.527 0.043 0.000 0.298 451 F C 1.513 177.049 175.800 -0.441 0.000 1.096 451 F CA 1.240 59.069 58.000 -0.284 0.000 1.275 451 F CB -0.108 38.705 39.000 -0.312 0.000 1.008 451 F HN 0.221 nan 8.300 nan 0.000 0.480 452 F N -0.243 119.747 119.950 0.067 0.000 2.556 452 F HA 0.421 4.974 4.527 0.043 0.000 0.327 452 F C -1.962 173.839 175.800 0.002 0.000 1.059 452 F CA -2.865 55.137 58.000 0.004 0.000 0.953 452 F CB 0.374 39.378 39.000 0.007 0.000 1.227 452 F HN -0.384 nan 8.300 nan 0.000 0.478 453 P HA -0.007 nan 4.420 nan 0.000 0.269 453 P C 0.531 177.915 177.300 0.140 0.000 1.209 453 P CA -0.152 63.020 63.100 0.120 0.000 0.776 453 P CB 1.146 32.900 31.700 0.090 0.000 0.876 454 L N 2.979 124.255 121.223 0.089 0.000 2.027 454 L HA -0.200 4.166 4.340 0.043 0.000 0.206 454 L C 2.090 179.009 176.870 0.082 0.000 1.074 454 L CA 2.019 56.906 54.840 0.078 0.000 0.745 454 L CB -1.362 40.727 42.059 0.050 0.000 0.898 454 L HN 0.230 nan 8.230 nan 0.000 0.433 455 E N 0.357 120.596 120.200 0.066 0.000 2.149 455 E HA -0.318 4.058 4.350 0.043 0.000 0.215 455 E C 2.063 178.689 176.600 0.043 0.000 1.055 455 E CA 2.432 58.862 56.400 0.051 0.000 0.870 455 E CB -0.472 29.253 29.700 0.042 0.000 0.764 455 E HN 0.672 nan 8.360 nan 0.000 0.463 456 E N -0.321 119.913 120.200 0.057 0.000 2.072 456 E HA -0.115 4.261 4.350 0.043 0.000 0.190 456 E C 2.107 178.669 176.600 -0.064 0.000 0.982 456 E CA 0.620 57.039 56.400 0.031 0.000 0.803 456 E CB -0.150 29.612 29.700 0.104 0.000 0.755 456 E HN 0.111 nan 8.360 nan 0.000 0.453 457 L N 1.566 122.771 121.223 -0.029 0.000 2.079 457 L HA -0.226 4.140 4.340 0.043 0.000 0.210 457 L C 2.096 179.069 176.870 0.172 0.000 1.081 457 L CA 1.774 56.617 54.840 0.004 0.000 0.752 457 L CB -0.267 41.871 42.059 0.132 0.000 0.896 457 L HN 0.044 nan 8.230 nan 0.000 0.433 458 Q N -0.997 118.897 119.800 0.156 0.000 2.224 458 Q HA -0.145 4.221 4.340 0.043 0.000 0.203 458 Q C 1.680 177.692 176.000 0.019 0.000 0.970 458 Q CA 1.274 57.175 55.803 0.162 0.000 0.865 458 Q CB -0.039 28.775 28.738 0.127 0.000 0.922 458 Q HN 0.547 nan 8.270 nan 0.000 0.445 459 N N -0.126 118.528 118.700 -0.076 0.000 2.416 459 N HA 0.001 4.767 4.740 0.043 0.000 0.177 459 N C 1.445 176.796 175.510 -0.265 0.000 1.036 459 N CA 0.755 53.660 53.050 -0.242 0.000 0.901 459 N CB 0.234 38.499 38.487 -0.370 0.000 0.976 459 N HN 0.309 nan 8.380 nan 0.000 0.444 460 I N -0.991 119.453 120.570 -0.210 0.000 2.480 460 I HA -0.061 4.135 4.170 0.043 0.000 0.251 460 I C -0.182 175.507 176.117 -0.713 0.000 1.124 460 I CA 0.843 61.874 61.300 -0.449 0.000 1.444 460 I CB -0.001 37.595 38.000 -0.674 0.000 1.098 460 I HN -0.113 nan 8.210 nan 0.000 0.428 461 F N 0.961 120.883 119.950 -0.045 0.000 2.449 461 F HA 0.361 4.914 4.527 0.044 0.000 0.329 461 F C -1.879 173.908 175.800 -0.021 0.000 1.245 461 F CA -2.202 55.766 58.000 -0.052 0.000 1.193 461 F CB 0.188 39.167 39.000 -0.035 0.000 1.425 461 F HN -0.236 nan 8.300 nan 0.000 0.544 462 P HA -0.126 nan 4.420 nan 0.000 0.215 462 P C 0.994 178.352 177.300 0.097 0.000 1.153 462 P CA 1.461 64.572 63.100 0.019 0.000 0.853 462 P CB 0.359 32.005 31.700 -0.091 0.000 0.788 463 S N -2.218 113.607 115.700 0.209 0.000 2.977 463 S HA 0.193 4.689 4.470 0.043 0.000 0.250 463 S C 0.951 175.575 174.600 0.040 0.000 1.005 463 S CA -0.390 57.862 58.200 0.085 0.000 1.081 463 S CB -0.672 62.526 63.200 -0.004 0.000 1.018 463 S HN -0.125 nan 8.310 nan 0.000 0.539 464 L N 2.225 123.454 121.223 0.011 0.000 2.010 464 L HA -0.194 4.172 4.340 0.043 0.000 0.219 464 L C 1.760 178.582 176.870 -0.079 0.000 1.077 464 L CA 2.207 56.972 54.840 -0.125 0.000 0.773 464 L CB -0.442 41.381 42.059 -0.394 0.000 0.892 464 L HN 0.273 nan 8.230 nan 0.000 0.436 465 D N -0.926 119.461 120.400 -0.022 0.000 2.116 465 D HA -0.226 4.440 4.640 0.043 0.000 0.193 465 D C 2.176 178.510 176.300 0.056 0.000 0.998 465 D CA 1.549 55.588 54.000 0.066 0.000 0.836 465 D CB 0.002 40.890 40.800 0.146 0.000 0.951 465 D HN 0.454 nan 8.370 nan 0.000 0.449 466 E N -0.065 120.178 120.200 0.072 0.000 2.230 466 E HA -0.033 4.343 4.350 0.043 0.000 0.192 466 E C 1.865 178.511 176.600 0.075 0.000 0.987 466 E CA 0.040 56.512 56.400 0.121 0.000 0.841 466 E CB -0.263 29.557 29.700 0.200 0.000 0.783 466 E HN 0.132 nan 8.360 nan 0.000 0.481 467 L N 0.338 121.552 121.223 -0.016 0.000 2.083 467 L HA -0.068 4.298 4.340 0.043 0.000 0.209 467 L C 1.989 178.881 176.870 0.036 0.000 1.083 467 L CA 1.547 56.346 54.840 -0.069 0.000 0.752 467 L CB -0.332 41.602 42.059 -0.207 0.000 0.899 467 L HN 0.230 nan 8.230 nan 0.000 0.433 468 I N -0.722 119.860 120.570 0.019 0.000 2.179 468 I HA -0.240 3.956 4.170 0.043 0.000 0.242 468 I C 2.421 178.601 176.117 0.104 0.000 1.088 468 I CA 1.030 62.362 61.300 0.053 0.000 1.357 468 I CB -0.471 37.520 38.000 -0.015 0.000 1.051 468 I HN 0.265 nan 8.210 nan 0.000 0.409 469 E N 0.634 120.886 120.200 0.085 0.000 2.097 469 E HA -0.219 4.157 4.350 0.043 0.000 0.196 469 E C 2.347 179.025 176.600 0.131 0.000 1.000 469 E CA 1.925 58.385 56.400 0.100 0.000 0.804 469 E CB -0.799 28.960 29.700 0.098 0.000 0.740 469 E HN 0.567 nan 8.360 nan 0.000 0.454 470 V N -0.103 119.896 119.914 0.142 0.000 2.295 470 V HA -0.225 3.921 4.120 0.043 0.000 0.246 470 V C 2.250 178.421 176.094 0.129 0.000 1.049 470 V CA 1.842 64.229 62.300 0.146 0.000 1.024 470 V CB -0.891 31.050 31.823 0.197 0.000 0.648 470 V HN 0.191 nan 8.190 nan 0.000 0.447 471 H N 0.930 120.168 119.070 0.280 0.000 2.387 471 H HA -0.038 4.544 4.556 0.043 0.000 0.299 471 H C 2.710 178.188 175.328 0.250 0.000 1.090 471 H CA 1.888 58.132 56.048 0.326 0.000 1.332 471 H CB -0.347 29.651 29.762 0.392 0.000 1.386 471 H HN 0.564 nan 8.280 nan 0.000 0.516 472 S N 0.891 116.757 115.700 0.276 0.000 2.370 472 S HA -0.131 4.365 4.470 0.043 0.000 0.226 472 S C 2.273 176.955 174.600 0.137 0.000 1.033 472 S CA 0.937 59.237 58.200 0.167 0.000 1.011 472 S CB -0.394 62.869 63.200 0.105 0.000 0.852 472 S HN 0.170 nan 8.310 nan 0.000 0.457 473 L N 0.774 122.077 121.223 0.132 0.000 2.093 473 L HA 0.045 4.411 4.340 0.043 0.000 0.208 473 L C 1.891 178.841 176.870 0.133 0.000 1.085 473 L CA 1.513 56.410 54.840 0.094 0.000 0.755 473 L CB -0.751 41.343 42.059 0.058 0.000 0.904 473 L HN 0.251 nan 8.230 nan 0.000 0.435 474 F N -0.485 119.450 119.950 -0.025 0.000 2.113 474 F HA -0.188 4.365 4.527 0.043 0.000 0.297 474 F C 2.224 178.031 175.800 0.013 0.000 1.103 474 F CA 1.675 59.644 58.000 -0.051 0.000 1.248 474 F CB -0.726 38.212 39.000 -0.104 0.000 0.999 474 F HN 0.147 nan 8.300 nan 0.000 0.475 475 L N 0.704 121.952 121.223 0.042 0.000 2.089 475 L HA -0.265 4.101 4.340 0.043 0.000 0.213 475 L C 1.880 178.706 176.870 -0.073 0.000 1.079 475 L CA 2.225 57.029 54.840 -0.060 0.000 0.758 475 L CB -1.096 40.992 42.059 0.048 0.000 0.891 475 L HN 0.083 nan 8.230 nan 0.000 0.433 476 D N -0.943 119.448 120.400 -0.015 0.000 2.123 476 D HA -0.114 4.552 4.640 0.043 0.000 0.200 476 D C 2.345 178.624 176.300 -0.035 0.000 0.976 476 D CA 0.998 54.988 54.000 -0.016 0.000 0.831 476 D CB -0.041 40.764 40.800 0.010 0.000 0.974 476 D HN 0.361 nan 8.370 nan 0.000 0.469 477 R N 0.178 120.656 120.500 -0.037 0.000 2.070 477 R HA -0.014 4.352 4.340 0.043 0.000 0.233 477 R C 2.541 178.792 176.300 -0.081 0.000 1.137 477 R CA 0.671 56.749 56.100 -0.037 0.000 0.945 477 R CB -0.423 29.883 30.300 0.008 0.000 0.845 477 R HN 0.193 nan 8.270 nan 0.000 0.430 478 L N 0.184 121.301 121.223 -0.177 0.000 2.079 478 L HA -0.227 4.139 4.340 0.043 0.000 0.210 478 L C 2.534 179.335 176.870 -0.114 0.000 1.081 478 L CA 1.417 56.139 54.840 -0.197 0.000 0.752 478 L CB -0.299 41.547 42.059 -0.354 0.000 0.896 478 L HN 0.304 nan 8.230 nan 0.000 0.433 479 M N -0.845 118.700 119.600 -0.093 0.000 2.156 479 M HA -0.186 4.320 4.480 0.043 0.000 0.264 479 M C 2.370 178.646 176.300 -0.041 0.000 1.067 479 M CA 1.454 56.720 55.300 -0.058 0.000 1.131 479 M CB -0.246 32.327 32.600 -0.044 0.000 1.368 479 M HN 0.097 nan 8.290 nan 0.000 0.416 480 K N 0.348 120.726 120.400 -0.038 0.000 2.057 480 K HA -0.225 4.121 4.320 0.043 0.000 0.207 480 K C 2.148 178.733 176.600 -0.024 0.000 1.049 480 K CA 1.453 57.725 56.287 -0.025 0.000 0.931 480 K CB 0.030 32.518 32.500 -0.020 0.000 0.714 480 K HN -0.016 nan 8.250 nan 0.000 0.440 481 R N 1.439 121.920 120.500 -0.030 0.000 2.070 481 R HA -0.138 4.228 4.340 0.043 0.000 0.233 481 R C 2.260 178.547 176.300 -0.023 0.000 1.137 481 R CA 1.973 58.059 56.100 -0.024 0.000 0.945 481 R CB -0.637 29.648 30.300 -0.025 0.000 0.845 481 R HN 0.165 nan 8.270 nan 0.000 0.430 482 R N 0.194 120.676 120.500 -0.030 0.000 2.097 482 R HA -0.210 4.156 4.340 0.043 0.000 0.236 482 R C 2.230 178.519 176.300 -0.018 0.000 1.135 482 R CA 2.263 58.349 56.100 -0.024 0.000 0.934 482 R CB -0.870 29.413 30.300 -0.029 0.000 0.846 482 R HN 0.288 nan 8.270 nan 0.000 0.431 483 Q N 0.898 120.686 119.800 -0.019 0.000 2.173 483 Q HA -0.221 4.145 4.340 0.043 0.000 0.208 483 Q C 0.863 176.856 176.000 -0.012 0.000 0.989 483 Q CA 2.355 58.149 55.803 -0.015 0.000 0.872 483 Q CB -0.240 28.489 28.738 -0.015 0.000 0.909 483 Q HN 0.762 nan 8.270 nan 0.000 0.420 484 E N -0.649 119.544 120.200 -0.012 0.000 2.320 484 E HA 0.174 4.550 4.350 0.043 0.000 0.189 484 E C -0.489 176.106 176.600 -0.008 0.000 1.100 484 E CA -0.065 56.329 56.400 -0.009 0.000 1.009 484 E CB 0.278 29.973 29.700 -0.009 0.000 1.145 484 E HN 0.015 nan 8.360 nan 0.000 0.454 490 E N 6.112 126.312 120.200 0.001 0.000 2.319 490 E HA 0.509 4.885 4.350 0.043 0.000 0.268 490 E C -0.745 175.857 176.600 0.004 0.000 1.050 490 E CA 0.281 56.682 56.400 0.002 0.000 0.878 490 E CB 0.877 30.577 29.700 0.001 0.000 1.066 490 E HN 0.368 nan 8.360 nan 0.000 0.406 491 E N 1.636 121.840 120.200 0.006 0.000 7.490 491 E HA -0.206 4.170 4.350 0.043 0.000 0.427 491 E C -0.250 176.357 176.600 0.013 0.000 0.456 491 E CA 0.804 57.210 56.400 0.009 0.000 0.812 491 E CB -0.469 29.235 29.700 0.007 0.000 0.952 491 E HN 0.653 nan 8.360 nan 0.000 0.270 492 I N 0.732 121.315 120.570 0.021 0.000 5.294 492 I HA 0.047 4.243 4.170 0.043 0.000 0.370 492 I C 1.836 177.982 176.117 0.049 0.000 1.158 492 I CA 0.691 62.010 61.300 0.032 0.000 1.569 492 I CB 0.113 38.132 38.000 0.032 0.000 1.944 492 I HN 0.593 nan 8.210 nan 0.000 0.654 493 G N 2.235 111.058 108.800 0.038 0.000 2.631 493 G HA2 -0.400 3.586 3.960 0.043 0.000 0.219 493 G HA3 -0.400 3.586 3.960 0.043 0.000 0.219 493 G C 1.231 176.157 174.900 0.044 0.000 1.214 493 G CA 1.713 46.836 45.100 0.038 0.000 0.785 493 G HN 0.588 nan 8.290 nan 0.000 0.596 494 D N 0.783 121.201 120.400 0.031 0.000 2.157 494 D HA -0.192 4.474 4.640 0.043 0.000 0.191 494 D C 2.491 178.816 176.300 0.041 0.000 1.004 494 D CA 2.057 56.073 54.000 0.028 0.000 0.854 494 D CB -1.056 39.755 40.800 0.017 0.000 0.936 494 D HN 0.293 nan 8.370 nan 0.000 0.446 495 V N 0.416 120.363 119.914 0.056 0.000 2.261 495 V HA -0.242 3.904 4.120 0.043 0.000 0.246 495 V C 2.858 179.037 176.094 0.142 0.000 1.047 495 V CA 1.487 63.837 62.300 0.083 0.000 1.015 495 V CB -0.681 31.189 31.823 0.078 0.000 0.642 495 V HN 0.109 nan 8.190 nan 0.000 0.446 496 L N -0.861 120.469 121.223 0.178 0.000 1.971 496 L HA -0.215 4.151 4.340 0.043 0.000 0.215 496 L C 2.288 179.252 176.870 0.157 0.000 1.072 496 L CA 1.866 56.848 54.840 0.236 0.000 0.758 496 L CB -1.065 41.106 42.059 0.187 0.000 0.889 496 L HN 0.210 nan 8.230 nan 0.000 0.433 497 L N -0.760 120.517 121.223 0.090 0.000 2.127 497 L HA -0.211 4.155 4.340 0.043 0.000 0.211 497 L C 2.512 179.389 176.870 0.013 0.000 1.089 497 L CA 1.765 56.637 54.840 0.053 0.000 0.757 497 L CB -0.999 41.078 42.059 0.030 0.000 0.899 497 L HN 0.287 nan 8.230 nan 0.000 0.434 498 A N -1.257 121.565 122.820 0.004 0.000 2.070 498 A HA -0.194 4.152 4.320 0.043 0.000 0.220 498 A C 2.520 180.038 177.584 -0.110 0.000 1.159 498 A CA 1.596 53.615 52.037 -0.031 0.000 0.656 498 A CB -0.417 18.581 19.000 -0.005 0.000 0.800 498 A HN 0.390 nan 8.150 nan 0.000 0.453 499 R N -2.479 117.884 120.500 -0.228 0.000 2.167 499 R HA 0.180 4.546 4.340 0.043 0.000 0.201 499 R C 0.740 176.597 176.300 -0.738 0.000 1.024 499 R CA 0.541 56.291 56.100 -0.584 0.000 1.053 499 R CB 0.106 29.759 30.300 -1.078 0.000 0.987 499 R HN 0.491 nan 8.270 nan 0.000 0.493 500 F N 0.099 119.823 119.950 -0.377 0.000 2.695 500 F HA 0.244 4.797 4.527 0.043 0.000 0.303 500 F C 0.173 175.883 175.800 -0.149 0.000 1.091 500 F CA -0.297 57.515 58.000 -0.314 0.000 1.300 500 F CB 0.385 39.179 39.000 -0.344 0.000 1.071 500 F HN -0.087 nan 8.300 nan 0.000 0.578 501 D N -1.217 119.213 120.400 0.049 0.000 2.419 501 D HA 0.527 5.193 4.640 0.043 0.000 0.234 501 D C 0.539 176.846 176.300 0.013 0.000 1.014 501 D CA 0.678 54.700 54.000 0.036 0.000 0.919 501 D CB 1.622 42.440 40.800 0.030 0.000 1.366 501 D HN 0.202 nan 8.370 nan 0.000 0.490 502 G N 0.932 109.741 108.800 0.014 0.000 2.547 502 G HA2 -0.177 3.809 3.960 0.043 0.000 0.271 502 G HA3 -0.177 3.809 3.960 0.043 0.000 0.271 502 G C 1.062 175.973 174.900 0.019 0.000 1.209 502 G CA 1.014 46.120 45.100 0.010 0.000 0.959 502 G HN 1.033 nan 8.290 nan 0.000 0.563 503 A N -1.405 121.423 122.820 0.013 0.000 1.877 503 A HA 0.056 4.402 4.320 0.043 0.000 0.216 503 A C 2.186 179.801 177.584 0.051 0.000 1.186 503 A CA 2.458 54.510 52.037 0.026 0.000 0.620 503 A CB -0.530 18.469 19.000 -0.001 0.000 0.822 503 A HN 0.695 nan 8.150 nan 0.000 0.443 504 E N -0.204 120.004 120.200 0.012 0.000 2.110 504 E HA -0.124 4.252 4.350 0.043 0.000 0.193 504 E C 2.172 178.803 176.600 0.052 0.000 0.988 504 E CA 1.052 57.464 56.400 0.020 0.000 0.804 504 E CB -0.889 28.778 29.700 -0.055 0.000 0.745 504 E HN 0.563 nan 8.360 nan 0.000 0.458 505 G N 0.986 109.795 108.800 0.015 0.000 2.545 505 G HA2 -0.325 3.661 3.960 0.043 0.000 0.217 505 G HA3 -0.325 3.661 3.960 0.043 0.000 0.217 505 G C 1.905 176.872 174.900 0.111 0.000 1.218 505 G CA 1.370 46.494 45.100 0.041 0.000 0.787 505 G HN 0.269 nan 8.290 nan 0.000 0.571 506 S N -0.834 114.924 115.700 0.095 0.000 2.374 506 S HA -0.135 4.361 4.470 0.043 0.000 0.227 506 S C 1.768 176.455 174.600 0.144 0.000 1.037 506 S CA 1.278 59.531 58.200 0.088 0.000 1.024 506 S CB -0.354 62.888 63.200 0.070 0.000 0.861 506 S HN 0.595 nan 8.310 nan 0.000 0.456 507 W N 0.838 122.132 121.300 -0.010 0.000 2.379 507 W HA -0.204 4.482 4.660 0.044 0.000 0.307 507 W C 1.952 178.461 176.519 -0.017 0.000 1.200 507 W CA 1.087 58.422 57.345 -0.017 0.000 1.297 507 W CB -0.592 28.858 29.460 -0.016 0.000 1.140 507 W HN 0.346 nan 8.180 nan 0.000 0.507 508 F N 1.934 121.925 119.950 0.068 0.000 2.063 508 F HA -0.351 4.202 4.527 0.043 0.000 0.298 508 F C 2.796 178.502 175.800 -0.157 0.000 1.109 508 F CA 2.951 60.874 58.000 -0.128 0.000 1.212 508 F CB -1.074 37.775 39.000 -0.252 0.000 0.973 508 F HN -0.007 nan 8.300 nan 0.000 0.480 509 Q N 0.543 120.348 119.800 0.007 0.000 1.985 509 Q HA -0.357 4.009 4.340 0.043 0.000 0.207 509 Q C 2.439 178.319 176.000 -0.200 0.000 0.996 509 Q CA 2.595 58.349 55.803 -0.081 0.000 0.851 509 Q CB -0.445 28.267 28.738 -0.044 0.000 0.921 509 Q HN 0.515 nan 8.270 nan 0.000 0.418 510 K N -0.350 119.913 120.400 -0.228 0.000 2.077 510 K HA -0.219 4.127 4.320 0.043 0.000 0.213 510 K C 1.958 178.313 176.600 -0.408 0.000 1.051 510 K CA 2.004 58.112 56.287 -0.300 0.000 0.929 510 K CB -0.167 32.108 32.500 -0.375 0.000 0.715 510 K HN 0.264 nan 8.250 nan 0.000 0.451 511 I N 0.450 120.659 120.570 -0.601 0.000 2.235 511 I HA -0.151 4.045 4.170 0.043 0.000 0.241 511 I C 2.566 178.465 176.117 -0.364 0.000 1.085 511 I CA 1.153 62.120 61.300 -0.555 0.000 1.378 511 I CB -1.397 36.200 38.000 -0.671 0.000 1.076 511 I HN 0.281 nan 8.210 nan 0.000 0.415 512 S N 0.745 116.150 115.700 -0.492 0.000 2.368 512 S HA -0.184 4.312 4.470 0.043 0.000 0.225 512 S C 2.384 176.922 174.600 -0.103 0.000 1.030 512 S CA 2.173 60.164 58.200 -0.348 0.000 0.999 512 S CB -0.295 62.538 63.200 -0.611 0.000 0.844 512 S HN 0.605 nan 8.310 nan 0.000 0.459 513 S N 1.398 117.039 115.700 -0.097 0.000 2.368 513 S HA -0.141 4.355 4.470 0.043 0.000 0.225 513 S C 1.957 176.543 174.600 -0.023 0.000 1.030 513 S CA 1.073 59.270 58.200 -0.006 0.000 0.999 513 S CB -0.627 62.625 63.200 0.086 0.000 0.844 513 S HN 0.574 nan 8.310 nan 0.000 0.459 514 R N -0.159 120.305 120.500 -0.059 0.000 2.154 514 R HA -0.164 4.202 4.340 0.043 0.000 0.236 514 R C 2.193 178.474 176.300 -0.032 0.000 1.121 514 R CA 2.232 58.290 56.100 -0.070 0.000 0.915 514 R CB -1.006 29.235 30.300 -0.100 0.000 0.856 514 R HN 0.588 nan 8.270 nan 0.000 0.431 515 F N 0.827 120.704 119.950 -0.121 0.000 2.126 515 F HA -0.306 4.247 4.527 0.043 0.000 0.299 515 F C 2.391 178.155 175.800 -0.059 0.000 1.096 515 F CA 1.524 59.475 58.000 -0.080 0.000 1.255 515 F CB -0.220 38.747 39.000 -0.056 0.000 0.997 515 F HN 0.109 nan 8.300 nan 0.000 0.479 516 C N -0.414 119.001 119.300 0.192 0.000 2.435 516 C HA -0.122 4.364 4.460 0.043 0.000 0.279 516 C C 2.982 177.940 174.990 -0.055 0.000 1.321 516 C CA 1.428 60.504 59.018 0.097 0.000 1.752 516 C CB -1.363 26.444 27.740 0.112 0.000 1.959 516 C HN 0.537 nan 8.230 nan 0.000 0.500 517 S N -0.051 115.596 115.700 -0.087 0.000 2.399 517 S HA -0.109 4.387 4.470 0.043 0.000 0.231 517 S C 1.925 176.439 174.600 -0.143 0.000 1.022 517 S CA 1.101 59.233 58.200 -0.112 0.000 0.983 517 S CB -0.239 62.887 63.200 -0.123 0.000 0.803 517 S HN 0.620 nan 8.310 nan 0.000 0.480 518 R N 0.602 120.975 120.500 -0.213 0.000 2.300 518 R HA 0.145 4.511 4.340 0.043 0.000 0.199 518 R C 2.174 178.374 176.300 -0.166 0.000 0.920 518 R CA -0.015 55.949 56.100 -0.226 0.000 1.046 518 R CB -0.102 29.981 30.300 -0.361 0.000 0.984 518 R HN 0.439 nan 8.270 nan 0.000 0.493 519 Q N 0.635 120.305 119.800 -0.216 0.000 2.032 519 Q HA -0.337 4.029 4.340 0.043 0.000 0.217 519 Q C 1.663 177.615 176.000 -0.081 0.000 1.058 519 Q CA 3.069 58.781 55.803 -0.151 0.000 0.911 519 Q CB -0.188 28.501 28.738 -0.081 0.000 1.045 519 Q HN 0.231 nan 8.270 nan 0.000 0.429 520 S N -0.240 115.434 115.700 -0.043 0.000 2.370 520 S HA -0.178 4.318 4.470 0.043 0.000 0.226 520 S C 1.403 175.990 174.600 -0.022 0.000 1.033 520 S CA 1.373 59.555 58.200 -0.030 0.000 1.011 520 S CB -0.551 62.636 63.200 -0.023 0.000 0.852 520 S HN 0.477 nan 8.310 nan 0.000 0.457 521 F N 2.618 122.478 119.950 -0.149 0.000 2.046 521 F HA -0.161 4.392 4.527 0.043 0.000 0.297 521 F C 2.423 178.110 175.800 -0.188 0.000 1.123 521 F CA 1.286 59.193 58.000 -0.156 0.000 1.199 521 F CB -0.759 38.138 39.000 -0.172 0.000 0.972 521 F HN 0.181 nan 8.300 nan 0.000 0.474 522 A N 1.001 123.862 122.820 0.069 0.000 1.892 522 A HA -0.205 4.141 4.320 0.043 0.000 0.218 522 A C 2.289 179.749 177.584 -0.208 0.000 1.188 522 A CA 2.167 54.119 52.037 -0.142 0.000 0.631 522 A CB -1.325 17.490 19.000 -0.308 0.000 0.822 522 A HN 0.555 nan 8.150 nan 0.000 0.447 523 L N -0.324 120.811 121.223 -0.146 0.000 1.976 523 L HA -0.236 4.130 4.340 0.043 0.000 0.209 523 L C 2.857 179.663 176.870 -0.106 0.000 1.071 523 L CA 1.913 56.694 54.840 -0.098 0.000 0.746 523 L CB -0.867 41.154 42.059 -0.064 0.000 0.890 523 L HN 0.740 nan 8.230 nan 0.000 0.432 524 E N -0.354 119.756 120.200 -0.150 0.000 2.118 524 E HA -0.291 4.085 4.350 0.043 0.000 0.195 524 E C 2.014 178.502 176.600 -0.186 0.000 0.992 524 E CA 1.078 57.384 56.400 -0.155 0.000 0.804 524 E CB -0.330 29.265 29.700 -0.175 0.000 0.741 524 E HN 0.452 nan 8.360 nan 0.000 0.458 525 Q N 0.871 120.478 119.800 -0.322 0.000 2.077 525 Q HA -0.138 4.228 4.340 0.043 0.000 0.206 525 Q C 2.516 178.496 176.000 -0.034 0.000 0.989 525 Q CA 1.473 57.119 55.803 -0.261 0.000 0.853 525 Q CB -0.426 28.058 28.738 -0.423 0.000 0.907 525 Q HN 0.470 nan 8.270 nan 0.000 0.418 526 L N 0.081 121.307 121.223 0.005 0.000 2.109 526 L HA -0.113 4.253 4.340 0.043 0.000 0.207 526 L C 2.572 179.573 176.870 0.218 0.000 1.086 526 L CA 0.979 55.945 54.840 0.210 0.000 0.760 526 L CB -0.395 41.795 42.059 0.217 0.000 0.910 526 L HN 0.144 nan 8.230 nan 0.000 0.437 527 K N 0.449 120.902 120.400 0.089 0.000 2.026 527 K HA -0.184 4.162 4.320 0.043 0.000 0.208 527 K C 2.223 178.863 176.600 0.067 0.000 1.048 527 K CA 1.346 57.677 56.287 0.074 0.000 0.929 527 K CB -0.172 32.340 32.500 0.020 0.000 0.713 527 K HN 0.254 nan 8.250 nan 0.000 0.439 528 A N 1.796 124.626 122.820 0.017 0.000 1.859 528 A HA -0.277 4.069 4.320 0.043 0.000 0.218 528 A C 1.997 179.589 177.584 0.013 0.000 1.209 528 A CA 2.102 54.136 52.037 -0.005 0.000 0.639 528 A CB -0.646 18.326 19.000 -0.047 0.000 0.835 528 A HN 0.281 nan 8.150 nan 0.000 0.450 529 K N -0.761 119.632 120.400 -0.011 0.000 2.103 529 K HA -0.220 4.126 4.320 0.043 0.000 0.207 529 K C 2.355 179.072 176.600 0.195 0.000 1.048 529 K CA 1.925 58.155 56.287 -0.094 0.000 0.930 529 K CB -0.251 31.883 32.500 -0.611 0.000 0.716 529 K HN 0.718 nan 8.250 nan 0.000 0.444 530 Q N -0.110 119.907 119.800 0.361 0.000 2.079 530 Q HA -0.103 4.263 4.340 0.043 0.000 0.200 530 Q C 2.054 178.143 176.000 0.149 0.000 0.974 530 Q CA 1.215 57.202 55.803 0.306 0.000 0.840 530 Q CB -0.082 28.775 28.738 0.198 0.000 0.898 530 Q HN 0.202 nan 8.270 nan 0.000 0.430 531 R N 0.392 120.952 120.500 0.100 0.000 2.189 531 R HA -0.031 4.335 4.340 0.043 0.000 0.218 531 R C 2.004 178.332 176.300 0.048 0.000 1.074 531 R CA 0.825 56.960 56.100 0.059 0.000 0.991 531 R CB 0.099 30.422 30.300 0.039 0.000 0.883 531 R HN 0.085 nan 8.270 nan 0.000 0.457 532 K N 0.134 120.561 120.400 0.046 0.000 2.276 532 K HA -0.047 4.299 4.320 0.043 0.000 0.198 532 K C -0.339 176.282 176.600 0.035 0.000 1.052 532 K CA 0.616 56.916 56.287 0.023 0.000 0.984 532 K CB 0.534 33.029 32.500 -0.010 0.000 0.836 532 K HN -0.103 nan 8.250 nan 0.000 0.490 533 D N 0.368 120.810 120.400 0.070 0.000 2.505 533 D HA 0.167 4.832 4.640 0.043 0.000 0.250 533 D C -1.940 174.450 176.300 0.150 0.000 1.164 533 D CA -2.523 51.532 54.000 0.093 0.000 0.870 533 D CB 1.985 42.831 40.800 0.076 0.000 1.160 533 D HN -0.113 nan 8.370 nan 0.000 0.549 534 P HA -0.188 nan 4.420 nan 0.000 0.217 534 P C 1.448 178.832 177.300 0.140 0.000 1.150 534 P CA 0.541 63.704 63.100 0.105 0.000 0.832 534 P CB 0.360 32.104 31.700 0.072 0.000 0.787 535 R N -0.361 120.246 120.500 0.178 0.000 2.096 535 R HA -0.192 4.174 4.340 0.043 0.000 0.240 535 R C 2.214 178.730 176.300 0.359 0.000 1.139 535 R CA 1.596 57.848 56.100 0.253 0.000 0.952 535 R CB -1.151 29.306 30.300 0.262 0.000 0.854 535 R HN 0.124 nan 8.270 nan 0.000 0.436 536 F N 0.811 120.857 119.950 0.160 0.000 2.128 536 F HA -0.177 4.375 4.527 0.043 0.000 0.295 536 F C 2.635 178.426 175.800 -0.016 0.000 1.100 536 F CA 1.548 59.466 58.000 -0.136 0.000 1.260 536 F CB -0.957 37.847 39.000 -0.328 0.000 1.009 536 F HN 0.170 nan 8.300 nan 0.000 0.476 537 C N 0.965 120.272 119.300 0.012 0.000 2.398 537 C HA -0.199 4.287 4.460 0.043 0.000 0.276 537 C C 3.077 178.018 174.990 -0.082 0.000 1.222 537 C CA 1.786 60.758 59.018 -0.077 0.000 1.746 537 C CB -1.783 25.977 27.740 0.033 0.000 2.039 537 C HN 0.612 nan 8.230 nan 0.000 0.470 538 A N -1.159 121.665 122.820 0.007 0.000 2.019 538 A HA -0.093 4.253 4.320 0.043 0.000 0.219 538 A C 1.965 179.548 177.584 -0.000 0.000 1.164 538 A CA 1.667 53.713 52.037 0.014 0.000 0.644 538 A CB -0.939 18.095 19.000 0.057 0.000 0.805 538 A HN 0.753 nan 8.150 nan 0.000 0.449 539 F N 0.391 120.251 119.950 -0.151 0.000 2.113 539 F HA -0.123 4.430 4.527 0.043 0.000 0.297 539 F C 2.179 177.825 175.800 -0.257 0.000 1.103 539 F CA 2.006 59.906 58.000 -0.167 0.000 1.248 539 F CB -0.214 38.669 39.000 -0.195 0.000 0.999 539 F HN 0.022 nan 8.300 nan 0.000 0.475 540 V N 0.737 120.505 119.914 -0.244 0.000 2.358 540 V HA -0.296 3.850 4.120 0.043 0.000 0.246 540 V C 2.279 178.281 176.094 -0.154 0.000 1.047 540 V CA 2.141 64.316 62.300 -0.208 0.000 1.035 540 V CB -0.866 30.817 31.823 -0.233 0.000 0.658 540 V HN 0.403 nan 8.190 nan 0.000 0.452 541 Q N -0.250 119.469 119.800 -0.134 0.000 1.985 541 Q HA -0.277 4.089 4.340 0.043 0.000 0.207 541 Q C 2.458 178.379 176.000 -0.132 0.000 0.996 541 Q CA 1.949 57.699 55.803 -0.089 0.000 0.851 541 Q CB -0.425 28.277 28.738 -0.061 0.000 0.921 541 Q HN 0.586 nan 8.270 nan 0.000 0.418 542 E N 0.685 120.774 120.200 -0.185 0.000 2.114 542 E HA -0.255 4.121 4.350 0.043 0.000 0.199 542 E C 1.894 178.319 176.600 -0.291 0.000 1.008 542 E CA 1.522 57.794 56.400 -0.214 0.000 0.810 542 E CB -0.091 29.474 29.700 -0.225 0.000 0.739 542 E HN 0.344 nan 8.360 nan 0.000 0.456 543 A N 1.070 123.607 122.820 -0.473 0.000 1.902 543 A HA -0.176 4.170 4.320 0.043 0.000 0.217 543 A C 2.003 179.432 177.584 -0.259 0.000 1.181 543 A CA 1.578 53.271 52.037 -0.573 0.000 0.623 543 A CB -0.518 17.819 19.000 -1.106 0.000 0.818 543 A HN 0.326 nan 8.150 nan 0.000 0.443 544 E N 0.176 120.336 120.200 -0.066 0.000 2.338 544 E HA -0.109 4.267 4.350 0.043 0.000 0.197 544 E C 1.917 178.532 176.600 0.025 0.000 1.007 544 E CA 1.027 57.488 56.400 0.102 0.000 0.849 544 E CB -0.097 29.673 29.700 0.116 0.000 0.774 544 E HN 0.778 nan 8.360 nan 0.000 0.506 545 S N 0.165 115.842 115.700 -0.038 0.000 2.548 545 S HA 0.079 4.575 4.470 0.043 0.000 0.215 545 S C 0.785 175.362 174.600 -0.038 0.000 0.976 545 S CA -0.374 57.806 58.200 -0.033 0.000 0.908 545 S CB 0.141 63.314 63.200 -0.045 0.000 0.781 545 S HN 0.016 nan 8.310 nan 0.000 0.519 546 R N 2.417 122.883 120.500 -0.056 0.000 2.537 546 R HA 0.166 4.532 4.340 0.043 0.000 0.280 546 R C -1.414 174.879 176.300 -0.012 0.000 1.058 546 R CA -1.263 54.807 56.100 -0.050 0.000 1.057 546 R CB 0.011 30.260 30.300 -0.085 0.000 0.973 546 R HN 0.244 nan 8.270 nan 0.000 0.438 547 P HA -0.214 nan 4.420 nan 0.000 0.216 547 P C 0.574 177.883 177.300 0.015 0.000 1.154 547 P CA 1.495 64.596 63.100 0.002 0.000 0.865 547 P CB 0.071 31.770 31.700 -0.002 0.000 0.789 548 R N -1.019 119.491 120.500 0.018 0.000 2.355 548 R HA -0.063 4.303 4.340 0.043 0.000 0.219 548 R C 2.176 178.508 176.300 0.054 0.000 1.107 548 R CA 0.751 56.870 56.100 0.032 0.000 1.021 548 R CB -0.849 29.471 30.300 0.033 0.000 0.852 548 R HN 0.275 nan 8.270 nan 0.000 0.475 549 C N -0.181 119.157 119.300 0.063 0.000 2.468 549 C HA 0.073 4.559 4.460 0.043 0.000 0.277 549 C C 0.873 175.893 174.990 0.050 0.000 1.400 549 C CA -0.119 58.950 59.018 0.085 0.000 1.770 549 C CB -0.690 27.117 27.740 0.111 0.000 1.905 549 C HN 0.565 nan 8.230 nan 0.000 0.519 550 R N -0.249 120.271 120.500 0.034 0.000 3.416 550 R HA -0.243 4.123 4.340 0.043 0.000 0.263 550 R C 0.539 176.851 176.300 0.022 0.000 1.053 550 R CA 0.535 56.648 56.100 0.023 0.000 0.705 550 R CB -1.839 28.473 30.300 0.019 0.000 1.124 550 R HN 0.650 nan 8.270 nan 0.000 0.444 551 R N -2.645 117.870 120.500 0.024 0.000 3.994 551 R HA -0.224 4.142 4.340 0.043 0.000 0.403 551 R C -0.381 175.932 176.300 0.022 0.000 1.126 551 R CA 1.433 57.546 56.100 0.021 0.000 1.143 551 R CB -1.005 29.303 30.300 0.014 0.000 1.695 551 R HN 0.180 nan 8.270 nan 0.000 0.555 552 L N 1.655 122.893 121.223 0.025 0.000 2.349 552 L HA 0.174 4.540 4.340 0.043 0.000 0.275 552 L C 0.995 177.877 176.870 0.021 0.000 1.115 552 L CA 0.701 55.551 54.840 0.017 0.000 0.820 552 L CB 1.143 43.207 42.059 0.009 0.000 1.135 552 L HN 0.053 nan 8.230 nan 0.000 0.445 553 Q N 0.827 120.630 119.800 0.006 0.000 2.249 553 Q HA 0.146 4.512 4.340 0.043 0.000 0.226 553 Q C 0.879 176.833 176.000 -0.076 0.000 0.983 553 Q CA -0.645 55.158 55.803 -0.001 0.000 0.930 553 Q CB 1.093 29.835 28.738 0.006 0.000 1.193 553 Q HN 0.516 nan 8.270 nan 0.000 0.508 554 L N 2.216 123.356 121.223 -0.140 0.000 2.046 554 L HA -0.219 4.147 4.340 0.043 0.000 0.208 554 L C 1.905 178.700 176.870 -0.125 0.000 1.077 554 L CA 1.987 56.638 54.840 -0.315 0.000 0.747 554 L CB -0.430 41.436 42.059 -0.322 0.000 0.896 554 L HN 0.653 nan 8.230 nan 0.000 0.432 555 K N -1.656 118.714 120.400 -0.050 0.000 2.152 555 K HA -0.164 4.182 4.320 0.043 0.000 0.206 555 K C 1.454 178.045 176.600 -0.015 0.000 1.048 555 K CA 1.636 57.912 56.287 -0.019 0.000 0.933 555 K CB -0.601 31.897 32.500 -0.003 0.000 0.721 555 K HN 0.310 nan 8.250 nan 0.000 0.447 556 D N 0.936 121.323 120.400 -0.022 0.000 2.149 556 D HA -0.042 4.624 4.640 0.043 0.000 0.201 556 D C 1.988 178.287 176.300 -0.002 0.000 0.972 556 D CA 1.123 55.119 54.000 -0.008 0.000 0.835 556 D CB -0.087 40.709 40.800 -0.006 0.000 0.966 556 D HN 0.277 nan 8.370 nan 0.000 0.476 557 M N 0.247 119.829 119.600 -0.030 0.000 2.059 557 M HA -0.093 4.413 4.480 0.043 0.000 0.259 557 M C 2.343 178.681 176.300 0.063 0.000 1.072 557 M CA 1.153 56.444 55.300 -0.016 0.000 1.117 557 M CB -0.204 32.338 32.600 -0.097 0.000 1.320 557 M HN -0.062 nan 8.290 nan 0.000 0.408 558 I N 0.333 120.958 120.570 0.090 0.000 2.145 558 I HA -0.243 3.953 4.170 0.043 0.000 0.244 558 I C -0.708 175.532 176.117 0.205 0.000 1.075 558 I CA 1.373 62.789 61.300 0.193 0.000 1.332 558 I CB -1.671 36.386 38.000 0.095 0.000 1.033 558 I HN 0.241 nan 8.210 nan 0.000 0.410 559 P HA 0.018 nan 4.420 nan 0.000 0.255 559 P C 1.111 178.485 177.300 0.123 0.000 1.301 559 P CA 0.765 63.932 63.100 0.112 0.000 0.817 559 P CB -0.387 31.346 31.700 0.055 0.000 1.259 560 T N -3.102 111.534 114.554 0.138 0.000 2.942 560 T HA -0.112 4.264 4.350 0.043 0.000 0.265 560 T C 1.790 176.606 174.700 0.193 0.000 1.062 560 T CA 0.873 63.053 62.100 0.133 0.000 1.139 560 T CB -0.542 68.397 68.868 0.119 0.000 0.883 560 T HN 0.013 nan 8.240 nan 0.000 0.468 561 E N 1.397 121.749 120.200 0.253 0.000 2.070 561 E HA -0.184 4.192 4.350 0.043 0.000 0.197 561 E C 2.095 178.803 176.600 0.180 0.000 1.004 561 E CA 1.509 58.068 56.400 0.265 0.000 0.805 561 E CB -0.563 29.262 29.700 0.209 0.000 0.744 561 E HN 0.517 nan 8.360 nan 0.000 0.451 562 M N 0.374 120.076 119.600 0.171 0.000 2.065 562 M HA -0.227 4.279 4.480 0.043 0.000 0.259 562 M C 2.152 178.496 176.300 0.073 0.000 1.071 562 M CA 2.015 57.385 55.300 0.117 0.000 1.109 562 M CB -0.413 32.241 32.600 0.090 0.000 1.313 562 M HN 0.153 nan 8.290 nan 0.000 0.408 563 Q N -0.660 119.172 119.800 0.053 0.000 2.096 563 Q HA -0.292 4.074 4.340 0.043 0.000 0.208 563 Q C 2.236 178.208 176.000 -0.047 0.000 0.993 563 Q CA 2.256 58.066 55.803 0.010 0.000 0.862 563 Q CB -0.401 28.344 28.738 0.011 0.000 0.915 563 Q HN 0.385 nan 8.270 nan 0.000 0.416 564 R N 0.628 121.073 120.500 -0.092 0.000 2.094 564 R HA -0.172 4.194 4.340 0.043 0.000 0.239 564 R C 1.882 178.032 176.300 -0.250 0.000 1.137 564 R CA 1.506 57.427 56.100 -0.299 0.000 0.943 564 R CB -0.891 29.062 30.300 -0.579 0.000 0.850 564 R HN 0.216 nan 8.270 nan 0.000 0.433 565 L N 0.485 121.740 121.223 0.054 0.000 2.081 565 L HA -0.156 4.210 4.340 0.043 0.000 0.212 565 L C 2.254 179.221 176.870 0.162 0.000 1.080 565 L CA 2.475 57.481 54.840 0.277 0.000 0.754 565 L CB -1.220 41.009 42.059 0.283 0.000 0.893 565 L HN 0.547 nan 8.230 nan 0.000 0.433 566 T N -5.076 109.509 114.554 0.052 0.000 3.118 566 T HA -0.060 4.316 4.350 0.043 0.000 0.260 566 T C 1.771 176.467 174.700 -0.006 0.000 1.139 566 T CA 0.389 62.510 62.100 0.035 0.000 1.085 566 T CB -0.068 68.811 68.868 0.019 0.000 0.934 566 T HN 0.097 nan 8.240 nan 0.000 0.518 567 K N 0.178 120.524 120.400 -0.090 0.000 2.262 567 K HA 0.168 4.513 4.320 0.043 0.000 0.200 567 K C 1.629 178.179 176.600 -0.084 0.000 1.049 567 K CA 0.473 56.682 56.287 -0.130 0.000 0.979 567 K CB -0.392 31.973 32.500 -0.226 0.000 0.773 567 K HN 0.431 nan 8.250 nan 0.000 0.474 568 Y N 1.200 121.514 120.300 0.023 0.000 2.145 568 Y HA -0.127 4.449 4.550 0.043 0.000 0.286 568 Y C -0.652 175.196 175.900 -0.086 0.000 1.145 568 Y CA 1.090 59.180 58.100 -0.017 0.000 1.148 568 Y CB -1.670 36.767 38.460 -0.040 0.000 0.981 568 Y HN 0.126 nan 8.280 nan 0.000 0.507 569 P HA -0.148 nan 4.420 nan 0.000 0.216 569 P C 1.630 178.935 177.300 0.008 0.000 1.153 569 P CA 1.278 64.378 63.100 0.001 0.000 0.848 569 P CB -0.020 31.683 31.700 0.006 0.000 0.787 570 L N -1.416 119.816 121.223 0.015 0.000 2.013 570 L HA -0.202 4.164 4.340 0.043 0.000 0.212 570 L C 2.491 179.370 176.870 0.016 0.000 1.073 570 L CA 1.867 56.712 54.840 0.009 0.000 0.753 570 L CB -1.458 40.602 42.059 0.001 0.000 0.890 570 L HN -0.074 nan 8.230 nan 0.000 0.432 571 L N -1.855 119.388 121.223 0.033 0.000 2.005 571 L HA -0.233 4.132 4.340 0.043 0.000 0.207 571 L C 2.391 179.293 176.870 0.053 0.000 1.072 571 L CA 0.842 55.713 54.840 0.052 0.000 0.744 571 L CB -0.474 41.639 42.059 0.091 0.000 0.895 571 L HN 0.206 nan 8.230 nan 0.000 0.433 572 L N -0.623 120.631 121.223 0.052 0.000 2.131 572 L HA -0.220 4.146 4.340 0.043 0.000 0.210 572 L C 2.574 179.443 176.870 -0.001 0.000 1.092 572 L CA 1.589 56.439 54.840 0.017 0.000 0.759 572 L CB -0.691 41.340 42.059 -0.046 0.000 0.903 572 L HN 0.249 nan 8.230 nan 0.000 0.435 573 Q N -1.186 118.611 119.800 -0.005 0.000 2.170 573 Q HA -0.166 4.200 4.340 0.043 0.000 0.203 573 Q C 2.124 178.123 176.000 -0.001 0.000 0.976 573 Q CA 1.733 57.531 55.803 -0.008 0.000 0.858 573 Q CB -0.082 28.651 28.738 -0.007 0.000 0.907 573 Q HN 0.640 nan 8.270 nan 0.000 0.433 574 S N -1.184 114.520 115.700 0.006 0.000 2.524 574 S HA 0.132 4.628 4.470 0.043 0.000 0.215 574 S C 1.636 176.242 174.600 0.010 0.000 0.986 574 S CA -0.209 57.995 58.200 0.007 0.000 0.911 574 S CB 0.076 63.281 63.200 0.008 0.000 0.805 574 S HN 0.234 nan 8.310 nan 0.000 0.501 575 I N 2.016 122.595 120.570 0.015 0.000 2.333 575 I HA 0.071 4.267 4.170 0.043 0.000 0.246 575 I C 2.826 178.950 176.117 0.011 0.000 1.106 575 I CA 1.040 62.350 61.300 0.017 0.000 1.411 575 I CB -0.833 37.184 38.000 0.029 0.000 1.082 575 I HN 0.469 nan 8.210 nan 0.000 0.420 576 G N 1.253 110.057 108.800 0.006 0.000 2.433 576 G HA2 -0.280 3.706 3.960 0.043 0.000 0.216 576 G HA3 -0.280 3.706 3.960 0.043 0.000 0.216 576 G C 1.496 176.396 174.900 0.000 0.000 1.186 576 G CA 0.804 45.905 45.100 0.001 0.000 0.779 576 G HN 0.565 nan 8.290 nan 0.000 0.543 577 Q N -0.268 119.531 119.800 -0.001 0.000 2.364 577 Q HA 0.004 4.370 4.340 0.043 0.000 0.209 577 Q C 1.257 177.258 176.000 0.001 0.000 0.977 577 Q CA 1.037 56.839 55.803 -0.001 0.000 0.885 577 Q CB -0.168 28.569 28.738 -0.001 0.000 0.941 577 Q HN 0.342 nan 8.270 nan 0.000 0.464 578 N N 0.579 119.281 118.700 0.003 0.000 2.230 578 N HA 0.071 4.837 4.740 0.043 0.000 0.202 578 N C -0.631 174.881 175.510 0.004 0.000 1.119 578 N CA 0.188 53.240 53.050 0.003 0.000 0.851 578 N CB 0.997 39.486 38.487 0.005 0.000 0.990 578 N HN 0.099 nan 8.380 nan 0.000 0.497 579 T N 2.281 116.837 114.554 0.003 0.000 2.723 579 T HA 0.028 4.404 4.350 0.043 0.000 0.297 579 T C 1.511 176.212 174.700 0.002 0.000 0.925 579 T CA -0.439 61.663 62.100 0.003 0.000 1.030 579 T CB 1.303 70.173 68.868 0.004 0.000 0.905 579 T HN 0.229 nan 8.240 nan 0.000 0.502 580 E N 2.898 123.099 120.200 0.002 0.000 2.031 580 E HA -0.127 4.249 4.350 0.043 0.000 0.193 580 E C 0.725 177.325 176.600 0.000 0.000 0.994 580 E CA 0.999 57.400 56.400 0.001 0.000 0.800 580 E CB -0.167 29.533 29.700 0.001 0.000 0.752 580 E HN 0.517 nan 8.360 nan 0.000 0.447 581 E N 2.823 123.023 120.200 0.001 0.000 2.257 581 E HA 0.056 4.432 4.350 0.043 0.000 0.278 581 E C -1.608 174.992 176.600 0.001 0.000 1.049 581 E CA -2.089 54.311 56.400 0.001 0.000 0.876 581 E CB 1.306 31.006 29.700 0.001 0.000 1.035 581 E HN -0.032 nan 8.360 nan 0.000 0.419 582 P HA -0.185 nan 4.420 nan 0.000 0.213 582 P C 1.246 178.546 177.300 -0.001 0.000 1.170 582 P CA 2.047 65.146 63.100 -0.001 0.000 0.898 582 P CB -0.244 31.455 31.700 -0.001 0.000 0.787 583 T N -2.559 111.995 114.554 -0.000 0.000 2.881 583 T HA -0.160 4.216 4.350 0.043 0.000 0.270 583 T C 1.874 176.574 174.700 0.001 0.000 1.068 583 T CA 1.471 63.571 62.100 -0.000 0.000 1.131 583 T CB -0.760 68.108 68.868 -0.000 0.000 0.871 583 T HN 0.071 nan 8.240 nan 0.000 0.479 584 E N 1.882 122.083 120.200 0.002 0.000 2.047 584 E HA -0.070 4.306 4.350 0.043 0.000 0.191 584 E C 2.400 179.003 176.600 0.004 0.000 0.987 584 E CA 1.117 57.519 56.400 0.004 0.000 0.799 584 E CB -0.404 29.299 29.700 0.005 0.000 0.752 584 E HN 0.588 nan 8.360 nan 0.000 0.449 585 R N 0.289 120.790 120.500 0.002 0.000 2.120 585 R HA -0.150 4.216 4.340 0.043 0.000 0.234 585 R C 2.137 178.436 176.300 -0.003 0.000 1.123 585 R CA 1.605 57.705 56.100 0.000 0.000 0.975 585 R CB -0.150 30.149 30.300 -0.001 0.000 0.866 585 R HN 0.244 nan 8.270 nan 0.000 0.446 586 E N 0.499 120.697 120.200 -0.003 0.000 2.023 586 E HA -0.223 4.153 4.350 0.043 0.000 0.196 586 E C 1.896 178.492 176.600 -0.005 0.000 1.003 586 E CA 1.902 58.299 56.400 -0.005 0.000 0.809 586 E CB 0.105 29.802 29.700 -0.004 0.000 0.755 586 E HN 0.290 nan 8.360 nan 0.000 0.449 587 K N 0.011 120.411 120.400 -0.001 0.000 2.000 587 K HA -0.222 4.123 4.320 0.043 0.000 0.218 587 K C 2.170 178.770 176.600 0.000 0.000 1.053 587 K CA 1.900 58.189 56.287 0.003 0.000 0.946 587 K CB -0.479 32.027 32.500 0.009 0.000 0.723 587 K HN 0.043 nan 8.250 nan 0.000 0.446 588 V N 1.650 121.566 119.914 0.003 0.000 2.332 588 V HA -0.250 3.896 4.120 0.043 0.000 0.248 588 V C 2.106 178.190 176.094 -0.017 0.000 1.055 588 V CA 1.798 64.098 62.300 0.001 0.000 1.038 588 V CB -0.486 31.343 31.823 0.009 0.000 0.651 588 V HN 0.354 nan 8.190 nan 0.000 0.450 589 E N -0.365 119.825 120.200 -0.016 0.000 2.077 589 E HA -0.255 4.121 4.350 0.043 0.000 0.193 589 E C 2.142 178.720 176.600 -0.037 0.000 0.989 589 E CA 1.460 57.845 56.400 -0.025 0.000 0.800 589 E CB -0.216 29.473 29.700 -0.018 0.000 0.746 589 E HN 0.440 nan 8.360 nan 0.000 0.452 590 L N 0.915 122.120 121.223 -0.029 0.000 2.017 590 L HA -0.177 4.189 4.340 0.043 0.000 0.208 590 L C 2.215 179.053 176.870 -0.054 0.000 1.073 590 L CA 2.044 56.865 54.840 -0.033 0.000 0.745 590 L CB -0.648 41.400 42.059 -0.018 0.000 0.894 590 L HN 0.061 nan 8.230 nan 0.000 0.432 591 A N -0.225 122.562 122.820 -0.055 0.000 1.869 591 A HA -0.291 4.055 4.320 0.043 0.000 0.218 591 A C 2.490 179.943 177.584 -0.218 0.000 1.203 591 A CA 2.718 54.694 52.037 -0.102 0.000 0.638 591 A CB -1.545 17.422 19.000 -0.055 0.000 0.831 591 A HN 0.626 nan 8.150 nan 0.000 0.450 592 A N -0.586 122.134 122.820 -0.167 0.000 1.903 592 A HA -0.269 4.077 4.320 0.043 0.000 0.219 592 A C 1.972 179.464 177.584 -0.154 0.000 1.191 592 A CA 2.594 54.526 52.037 -0.175 0.000 0.638 592 A CB -0.692 18.253 19.000 -0.092 0.000 0.823 592 A HN 0.632 nan 8.150 nan 0.000 0.451 593 E N -0.101 120.038 120.200 -0.102 0.000 2.070 593 E HA -0.209 4.167 4.350 0.043 0.000 0.197 593 E C 1.899 178.448 176.600 -0.085 0.000 1.004 593 E CA 1.902 58.257 56.400 -0.075 0.000 0.805 593 E CB -0.975 28.694 29.700 -0.053 0.000 0.744 593 E HN 0.594 nan 8.360 nan 0.000 0.451 594 C N -0.239 118.998 119.300 -0.105 0.000 2.401 594 C HA -0.223 4.263 4.460 0.043 0.000 0.276 594 C C 2.946 177.867 174.990 -0.115 0.000 1.233 594 C CA 0.988 59.956 59.018 -0.084 0.000 1.753 594 C CB -1.288 26.418 27.740 -0.056 0.000 2.029 594 C HN 0.610 nan 8.230 nan 0.000 0.478 595 C N 0.098 119.224 119.300 -0.291 0.000 2.440 595 C HA -0.085 4.401 4.460 0.043 0.000 0.278 595 C C 2.813 177.770 174.990 -0.055 0.000 1.295 595 C CA 0.772 59.607 59.018 -0.305 0.000 1.738 595 C CB -1.340 26.076 27.740 -0.539 0.000 1.987 595 C HN 0.590 nan 8.230 nan 0.000 0.492 596 R N 0.674 121.147 120.500 -0.045 0.000 2.115 596 R HA -0.092 4.274 4.340 0.043 0.000 0.226 596 R C 2.058 178.400 176.300 0.070 0.000 1.100 596 R CA 1.071 57.185 56.100 0.024 0.000 0.980 596 R CB -0.260 30.043 30.300 0.004 0.000 0.875 596 R HN 0.652 nan 8.270 nan 0.000 0.445 597 E N 0.738 120.960 120.200 0.036 0.000 2.051 597 E HA -0.181 4.195 4.350 0.043 0.000 0.192 597 E C 1.980 178.665 176.600 0.142 0.000 0.991 597 E CA 1.137 57.573 56.400 0.059 0.000 0.799 597 E CB -0.069 29.642 29.700 0.018 0.000 0.748 597 E HN 0.284 nan 8.360 nan 0.000 0.449 598 I N 0.571 121.222 120.570 0.135 0.000 2.142 598 I HA -0.275 3.921 4.170 0.043 0.000 0.240 598 I C 2.446 178.699 176.117 0.227 0.000 1.078 598 I CA 0.630 62.047 61.300 0.195 0.000 1.343 598 I CB -0.153 37.998 38.000 0.251 0.000 1.046 598 I HN 0.153 nan 8.210 nan 0.000 0.405 599 L N 0.367 121.706 121.223 0.193 0.000 2.012 599 L HA -0.306 4.060 4.340 0.043 0.000 0.210 599 L C 2.703 179.667 176.870 0.157 0.000 1.073 599 L CA 2.024 56.965 54.840 0.168 0.000 0.748 599 L CB -0.976 41.166 42.059 0.137 0.000 0.891 599 L HN 0.334 nan 8.230 nan 0.000 0.431 600 H N -1.644 117.475 119.070 0.083 0.000 2.357 600 H HA -0.205 4.376 4.556 0.043 0.000 0.301 600 H C 2.207 177.581 175.328 0.076 0.000 1.082 600 H CA 1.993 58.078 56.048 0.062 0.000 1.342 600 H CB -0.133 29.660 29.762 0.051 0.000 1.389 600 H HN 0.595 nan 8.280 nan 0.000 0.511 601 H N 0.583 119.758 119.070 0.175 0.000 2.299 601 H HA -0.081 4.501 4.556 0.043 0.000 0.302 601 H C 2.363 177.700 175.328 0.015 0.000 1.078 601 H CA 1.732 57.837 56.048 0.096 0.000 1.323 601 H CB -0.130 29.688 29.762 0.094 0.000 1.381 601 H HN 0.205 nan 8.280 nan 0.000 0.498 602 V N 2.077 122.045 119.914 0.091 0.000 2.287 602 V HA -0.287 3.859 4.120 0.043 0.000 0.248 602 V C 2.446 178.483 176.094 -0.096 0.000 1.053 602 V CA 2.000 64.299 62.300 -0.002 0.000 1.027 602 V CB -0.649 31.230 31.823 0.093 0.000 0.646 602 V HN 0.463 nan 8.190 nan 0.000 0.447 603 N N -0.106 118.546 118.700 -0.080 0.000 2.094 603 N HA -0.234 4.532 4.740 0.043 0.000 0.191 603 N C 1.879 177.290 175.510 -0.166 0.000 1.023 603 N CA 1.891 54.873 53.050 -0.113 0.000 0.857 603 N CB -0.390 38.019 38.487 -0.130 0.000 1.013 603 N HN 0.609 nan 8.380 nan 0.000 0.426 604 Q N 0.577 120.239 119.800 -0.231 0.000 2.016 604 Q HA 0.093 4.459 4.340 0.043 0.000 0.200 604 Q C 1.812 177.679 176.000 -0.223 0.000 0.978 604 Q CA 1.943 57.609 55.803 -0.228 0.000 0.833 604 Q CB -0.604 27.995 28.738 -0.232 0.000 0.895 604 Q HN 0.323 nan 8.270 nan 0.000 0.427 605 A N -0.449 122.179 122.820 -0.321 0.000 2.070 605 A HA -0.088 4.258 4.320 0.043 0.000 0.220 605 A C 2.219 179.703 177.584 -0.167 0.000 1.159 605 A CA 1.396 53.270 52.037 -0.271 0.000 0.656 605 A CB -0.657 18.126 19.000 -0.361 0.000 0.800 605 A HN 0.285 nan 8.150 nan 0.000 0.453 606 V N -0.152 119.676 119.914 -0.143 0.000 2.244 606 V HA -0.237 3.909 4.120 0.043 0.000 0.244 606 V C 2.625 178.661 176.094 -0.097 0.000 1.042 606 V CA 2.233 64.472 62.300 -0.103 0.000 1.006 606 V CB -0.687 31.089 31.823 -0.077 0.000 0.641 606 V HN 0.651 nan 8.190 nan 0.000 0.446 607 R N -0.254 120.186 120.500 -0.100 0.000 2.120 607 R HA -0.184 4.182 4.340 0.043 0.000 0.234 607 R C 1.984 178.234 176.300 -0.083 0.000 1.123 607 R CA 1.753 57.802 56.100 -0.085 0.000 0.975 607 R CB -0.319 29.932 30.300 -0.082 0.000 0.866 607 R HN 0.551 nan 8.270 nan 0.000 0.446 608 D N 0.262 120.604 120.400 -0.096 0.000 2.117 608 D HA -0.190 4.476 4.640 0.043 0.000 0.197 608 D C 1.695 177.944 176.300 -0.085 0.000 0.987 608 D CA 1.213 55.161 54.000 -0.087 0.000 0.829 608 D CB -0.084 40.658 40.800 -0.096 0.000 0.961 608 D HN 0.190 nan 8.370 nan 0.000 0.460 609 M N 0.897 120.440 119.600 -0.095 0.000 2.123 609 M HA -0.070 4.436 4.480 0.043 0.000 0.263 609 M C 1.753 178.005 176.300 -0.080 0.000 1.069 609 M CA 1.498 56.740 55.300 -0.096 0.000 1.133 609 M CB -0.120 32.411 32.600 -0.115 0.000 1.356 609 M HN -0.127 nan 8.290 nan 0.000 0.415 610 E N -0.094 120.063 120.200 -0.072 0.000 2.085 610 E HA -0.217 4.159 4.350 0.043 0.000 0.194 610 E C 1.616 178.171 176.600 -0.074 0.000 0.994 610 E CA 1.470 57.834 56.400 -0.061 0.000 0.801 610 E CB -0.159 29.508 29.700 -0.056 0.000 0.743 610 E HN 0.536 nan 8.360 nan 0.000 0.453 611 D N 0.453 120.807 120.400 -0.077 0.000 2.084 611 D HA -0.144 4.522 4.640 0.043 0.000 0.196 611 D C 1.939 178.180 176.300 -0.099 0.000 0.985 611 D CA 0.522 54.470 54.000 -0.086 0.000 0.826 611 D CB -0.372 40.389 40.800 -0.065 0.000 0.978 611 D HN 0.026 nan 8.370 nan 0.000 0.456 612 L N 0.796 121.970 121.223 -0.082 0.000 1.978 612 L HA -0.204 4.162 4.340 0.043 0.000 0.218 612 L C 2.252 179.070 176.870 -0.086 0.000 1.075 612 L CA 1.656 56.450 54.840 -0.077 0.000 0.767 612 L CB -0.698 41.318 42.059 -0.071 0.000 0.890 612 L HN 0.059 nan 8.230 nan 0.000 0.434 613 L N -0.926 120.250 121.223 -0.077 0.000 2.079 613 L HA -0.240 4.126 4.340 0.043 0.000 0.210 613 L C 2.808 179.614 176.870 -0.108 0.000 1.081 613 L CA 1.682 56.490 54.840 -0.054 0.000 0.752 613 L CB -0.629 41.436 42.059 0.010 0.000 0.896 613 L HN 0.359 nan 8.230 nan 0.000 0.433 614 R N 0.559 120.954 120.500 -0.173 0.000 2.075 614 R HA -0.138 4.228 4.340 0.043 0.000 0.232 614 R C 2.320 178.312 176.300 -0.513 0.000 1.126 614 R CA 1.278 57.166 56.100 -0.354 0.000 0.963 614 R CB -0.125 29.966 30.300 -0.349 0.000 0.858 614 R HN 0.315 nan 8.270 nan 0.000 0.435 615 L N 0.477 121.520 121.223 -0.301 0.000 2.109 615 L HA -0.110 4.256 4.340 0.043 0.000 0.207 615 L C 2.464 179.280 176.870 -0.089 0.000 1.086 615 L CA 1.277 55.998 54.840 -0.199 0.000 0.760 615 L CB -0.318 41.689 42.059 -0.086 0.000 0.910 615 L HN 0.144 nan 8.230 nan 0.000 0.437 616 K N -0.092 120.264 120.400 -0.072 0.000 2.103 616 K HA -0.236 4.110 4.320 0.043 0.000 0.207 616 K C 1.677 178.279 176.600 0.003 0.000 1.048 616 K CA 1.705 57.978 56.287 -0.022 0.000 0.930 616 K CB -0.164 32.323 32.500 -0.022 0.000 0.716 616 K HN 0.218 nan 8.250 nan 0.000 0.444 617 D N 0.143 120.524 120.400 -0.032 0.000 2.088 617 D HA -0.199 4.467 4.640 0.043 0.000 0.191 617 D C 1.739 178.145 176.300 0.175 0.000 0.992 617 D CA 1.437 55.456 54.000 0.032 0.000 0.831 617 D CB -0.095 40.686 40.800 -0.032 0.000 0.973 617 D HN 0.108 nan 8.370 nan 0.000 0.447 618 Y N 0.191 120.491 120.300 -0.000 0.000 2.256 618 Y HA -0.100 4.476 4.550 0.043 0.000 0.288 618 Y C 2.451 178.354 175.900 0.005 0.000 1.155 618 Y CA 0.991 59.091 58.100 -0.000 0.000 1.203 618 Y CB -1.273 37.191 38.460 0.007 0.000 0.980 618 Y HN 0.188 nan 8.280 nan 0.000 0.530 619 Q N 1.305 121.204 119.800 0.165 0.000 2.297 619 Q HA -0.135 4.231 4.340 0.043 0.000 0.204 619 Q C 1.846 177.890 176.000 0.072 0.000 0.962 619 Q CA 1.337 57.198 55.803 0.097 0.000 0.879 619 Q CB -0.114 28.662 28.738 0.064 0.000 0.947 619 Q HN 0.607 nan 8.270 nan 0.000 0.462 620 R N -1.697 118.846 120.500 0.072 0.000 2.312 620 R HA 0.246 4.612 4.340 0.043 0.000 0.205 620 R C 1.439 177.770 176.300 0.052 0.000 0.904 620 R CA 0.255 56.387 56.100 0.053 0.000 1.052 620 R CB 0.136 30.462 30.300 0.044 0.000 1.014 620 R HN 0.003 nan 8.270 nan 0.000 0.503 621 R N 0.486 121.025 120.500 0.065 0.000 2.362 621 R HA 0.248 4.614 4.340 0.043 0.000 0.227 621 R C 0.035 176.352 176.300 0.029 0.000 0.905 621 R CA -0.259 55.867 56.100 0.044 0.000 1.067 621 R CB 0.348 30.677 30.300 0.048 0.000 1.078 621 R HN 0.118 nan 8.270 nan 0.000 0.516 622 L N 2.373 123.621 121.223 0.042 0.000 2.369 622 L HA 0.073 4.439 4.340 0.043 0.000 0.279 622 L C -0.371 176.523 176.870 0.041 0.000 1.108 622 L CA -0.060 54.801 54.840 0.035 0.000 0.852 622 L CB 0.567 42.653 42.059 0.044 0.000 1.169 622 L HN -0.104 nan 8.230 nan 0.000 0.452 623 D N 4.989 125.417 120.400 0.046 0.000 2.422 623 D HA 0.129 4.795 4.640 0.043 0.000 0.227 623 D C 0.625 176.984 176.300 0.098 0.000 1.190 623 D CA -0.339 53.703 54.000 0.071 0.000 0.905 623 D CB 0.975 41.827 40.800 0.086 0.000 1.034 623 D HN 0.487 nan 8.370 nan 0.000 0.507 624 L N 2.010 123.281 121.223 0.080 0.000 2.529 624 L HA 0.122 4.488 4.340 0.043 0.000 0.223 624 L C 2.158 179.083 176.870 0.091 0.000 1.113 624 L CA 0.360 55.250 54.840 0.084 0.000 0.861 624 L CB -1.291 40.806 42.059 0.063 0.000 1.012 624 L HN 0.253 nan 8.230 nan 0.000 0.461 625 S N -0.259 115.475 115.700 0.056 0.000 2.428 625 S HA -0.345 4.151 4.470 0.043 0.000 0.240 625 S C 1.813 176.368 174.600 -0.075 0.000 1.036 625 S CA 1.939 60.117 58.200 -0.036 0.000 1.009 625 S CB -0.939 62.189 63.200 -0.120 0.000 0.803 625 S HN 0.693 nan 8.310 nan 0.000 0.486 626 H N 1.455 120.549 119.070 0.040 0.000 2.343 626 H HA 0.267 4.850 4.556 0.044 0.000 0.303 626 H C 2.113 177.471 175.328 0.051 0.000 1.068 626 H CA 1.573 57.648 56.048 0.045 0.000 1.359 626 H CB -0.364 29.429 29.762 0.051 0.000 1.402 626 H HN 0.311 nan 8.280 nan 0.000 0.515 627 L N 0.183 121.511 121.223 0.176 0.000 2.042 627 L HA -0.199 4.167 4.340 0.043 0.000 0.210 627 L C 2.039 178.965 176.870 0.094 0.000 1.076 627 L CA 1.463 56.388 54.840 0.141 0.000 0.749 627 L CB -0.434 41.725 42.059 0.166 0.000 0.893 627 L HN 0.177 nan 8.230 nan 0.000 0.432 628 R N -0.294 120.247 120.500 0.068 0.000 2.377 628 R HA -0.127 4.239 4.340 0.043 0.000 0.207 628 R C 1.933 178.246 176.300 0.022 0.000 1.075 628 R CA 0.713 56.835 56.100 0.038 0.000 1.035 628 R CB -0.149 30.165 30.300 0.024 0.000 0.857 628 R HN 0.553 nan 8.270 nan 0.000 0.475 629 Q N -0.473 119.344 119.800 0.028 0.000 2.431 629 Q HA 0.067 4.433 4.340 0.043 0.000 0.244 629 Q C 0.392 176.413 176.000 0.035 0.000 0.880 629 Q CA 0.110 55.922 55.803 0.016 0.000 0.954 629 Q CB 0.836 29.566 28.738 -0.014 0.000 1.105 629 Q HN 0.184 nan 8.270 nan 0.000 0.558 630 S N -0.637 115.097 115.700 0.057 0.000 2.572 630 S HA 0.108 4.603 4.470 0.043 0.000 0.279 630 S C 0.783 175.405 174.600 0.036 0.000 1.341 630 S CA -0.302 57.931 58.200 0.055 0.000 1.043 630 S CB 1.604 64.846 63.200 0.070 0.000 0.887 630 S HN 0.045 nan 8.310 nan 0.000 0.516 631 S N 0.555 116.272 115.700 0.028 0.000 2.562 631 S HA 0.045 4.541 4.470 0.043 0.000 0.221 631 S C 0.373 174.983 174.600 0.017 0.000 0.975 631 S CA 0.025 58.236 58.200 0.018 0.000 0.918 631 S CB -0.677 62.531 63.200 0.014 0.000 0.772 631 S HN 0.896 nan 8.310 nan 0.000 0.531 632 D N 3.276 123.691 120.400 0.025 0.000 2.455 632 D HA 0.034 4.700 4.640 0.043 0.000 0.265 632 D C -1.801 174.505 176.300 0.010 0.000 1.284 632 D CA -1.075 52.938 54.000 0.023 0.000 0.944 632 D CB 0.677 41.500 40.800 0.038 0.000 1.121 632 D HN 0.223 nan 8.370 nan 0.000 0.525 636 S N 0.082 115.731 115.700 -0.085 0.000 2.440 636 S HA -0.228 4.268 4.470 0.043 0.000 0.238 636 S C 1.399 175.916 174.600 -0.139 0.000 1.010 636 S CA 1.755 59.910 58.200 -0.074 0.000 0.972 636 S CB -0.186 62.980 63.200 -0.056 0.000 0.774 636 S HN 0.515 nan 8.310 nan 0.000 0.501 637 E N 0.149 120.162 120.200 -0.311 0.000 2.268 637 E HA -0.050 4.326 4.350 0.043 0.000 0.195 637 E C -0.377 175.996 176.600 -0.378 0.000 0.995 637 E CA 0.621 56.773 56.400 -0.414 0.000 0.836 637 E CB -0.000 29.337 29.700 -0.604 0.000 0.763 637 E HN 0.707 nan 8.360 nan 0.000 0.491 638 F N 0.863 120.817 119.950 0.007 0.000 2.883 638 F HA 0.267 4.820 4.527 0.043 0.000 0.312 638 F C 1.249 177.058 175.800 0.015 0.000 1.246 638 F CA -0.438 57.568 58.000 0.010 0.000 1.238 638 F CB 0.073 39.078 39.000 0.008 0.000 1.195 638 F HN -0.142 nan 8.300 nan 0.000 0.526 639 K N 2.301 122.775 120.400 0.122 0.000 1.988 639 K HA -0.330 4.016 4.320 0.043 0.000 0.221 639 K C 1.594 178.247 176.600 0.088 0.000 1.053 639 K CA 2.675 59.011 56.287 0.081 0.000 0.959 639 K CB -0.002 32.522 32.500 0.038 0.000 0.728 639 K HN 0.441 nan 8.250 nan 0.000 0.447 640 N N -1.660 117.087 118.700 0.079 0.000 2.976 640 N HA -0.220 4.546 4.740 0.043 0.000 0.206 640 N C -0.440 175.125 175.510 0.093 0.000 0.910 640 N CA 1.154 54.247 53.050 0.072 0.000 1.030 640 N CB -2.155 36.363 38.487 0.051 0.000 1.019 640 N HN 0.249 nan 8.380 nan 0.000 0.577 641 L N 2.242 123.543 121.223 0.130 0.000 2.628 641 L HA 0.297 4.663 4.340 0.043 0.000 0.274 641 L C -0.189 176.733 176.870 0.086 0.000 1.209 641 L CA 0.793 55.718 54.840 0.142 0.000 0.930 641 L CB 0.179 42.312 42.059 0.123 0.000 1.183 641 L HN 0.258 nan 8.230 nan 0.000 0.492 642 D N 4.833 125.283 120.400 0.083 0.000 2.391 642 D HA 0.273 4.939 4.640 0.043 0.000 0.245 642 D C 0.506 176.838 176.300 0.053 0.000 1.069 642 D CA -0.319 53.716 54.000 0.058 0.000 0.831 642 D CB 1.320 42.150 40.800 0.049 0.000 1.204 642 D HN 0.636 nan 8.370 nan 0.000 0.503 643 I N 0.455 121.052 120.570 0.045 0.000 4.154 643 I HA 0.120 4.316 4.170 0.043 0.000 0.334 643 I C 1.561 177.696 176.117 0.029 0.000 1.371 643 I CA -0.258 61.066 61.300 0.041 0.000 1.110 643 I CB 0.305 38.334 38.000 0.049 0.000 1.085 643 I HN 0.197 nan 8.210 nan 0.000 0.398 644 T N -0.074 114.493 114.554 0.022 0.000 2.746 644 T HA -0.084 4.292 4.350 0.043 0.000 0.267 644 T C 1.030 175.729 174.700 -0.003 0.000 1.039 644 T CA 1.116 63.218 62.100 0.005 0.000 1.142 644 T CB -0.552 68.319 68.868 0.004 0.000 0.866 644 T HN 0.419 nan 8.240 nan 0.000 0.444 645 K N 1.908 122.311 120.400 0.006 0.000 2.319 645 K HA 0.502 4.848 4.320 0.043 0.000 0.237 645 K C -0.571 176.035 176.600 0.011 0.000 1.113 645 K CA -0.228 56.061 56.287 0.004 0.000 1.072 645 K CB 0.604 33.107 32.500 0.006 0.000 1.734 645 K HN 0.345 nan 8.250 nan 0.000 0.429 646 K N 0.572 120.977 120.400 0.008 0.000 2.533 646 K HA 0.373 4.719 4.320 0.043 0.000 0.284 646 K C -1.081 175.523 176.600 0.007 0.000 1.025 646 K CA -1.171 55.125 56.287 0.015 0.000 0.900 646 K CB 1.519 34.035 32.500 0.027 0.000 1.519 646 K HN -0.063 nan 8.250 nan 0.000 0.432 647 K N 1.897 122.304 120.400 0.012 0.000 2.240 647 K HA 0.294 4.640 4.320 0.043 0.000 0.271 647 K C -0.899 175.711 176.600 0.016 0.000 1.018 647 K CA -0.729 55.561 56.287 0.006 0.000 0.874 647 K CB 1.158 33.661 32.500 0.004 0.000 1.098 647 K HN 0.396 nan 8.250 nan 0.000 0.458 648 L N 5.069 126.298 121.223 0.009 0.000 2.312 648 L HA 0.089 4.455 4.340 0.043 0.000 0.287 648 L C 0.794 177.682 176.870 0.030 0.000 1.091 648 L CA 0.176 55.033 54.840 0.028 0.000 0.846 648 L CB 0.646 42.715 42.059 0.017 0.000 1.219 648 L HN 0.439 nan 8.230 nan 0.000 0.439 649 V N 4.623 124.567 119.914 0.049 0.000 2.323 649 V HA -0.040 4.106 4.120 0.043 0.000 0.244 649 V C 0.882 177.040 176.094 0.106 0.000 1.041 649 V CA 1.202 63.533 62.300 0.051 0.000 1.025 649 V CB -0.624 31.225 31.823 0.042 0.000 0.656 649 V HN 0.852 nan 8.190 nan 0.000 0.451 650 H N -0.811 118.238 119.070 -0.035 0.000 3.037 650 H HA 0.449 5.031 4.556 0.044 0.000 0.336 650 H C -1.448 173.880 175.328 0.001 0.000 1.323 650 H CA -0.471 55.517 56.048 -0.100 0.000 1.159 650 H CB 2.191 31.794 29.762 -0.264 0.000 1.882 650 H HN 0.497 nan 8.280 nan 0.000 0.535 651 E N 1.706 121.654 120.200 -0.420 0.000 2.430 651 E HA 0.695 5.071 4.350 0.043 0.000 0.279 651 E C -1.107 175.372 176.600 -0.201 0.000 1.003 651 E CA -1.228 55.112 56.400 -0.101 0.000 0.801 651 E CB 3.169 32.940 29.700 0.118 0.000 1.313 651 E HN 0.781 nan 8.360 nan 0.000 0.459 652 G N 0.864 109.591 108.800 -0.122 0.000 2.384 652 G HA2 0.357 4.343 3.960 0.043 0.000 0.300 652 G HA3 0.357 4.343 3.960 0.043 0.000 0.300 652 G C -3.209 171.629 174.900 -0.103 0.000 1.582 652 G CA -0.895 44.234 45.100 0.049 0.000 0.875 652 G HN 0.393 nan 8.290 nan 0.000 0.628 653 P HA 0.662 nan 4.420 nan 0.000 0.272 653 P C -0.774 176.554 177.300 0.046 0.000 1.230 653 P CA -0.131 63.017 63.100 0.081 0.000 0.788 653 P CB 1.798 33.591 31.700 0.156 0.000 0.949 654 L N 0.285 121.497 121.223 -0.019 0.000 2.933 654 L HA 0.490 4.856 4.340 0.043 0.000 0.271 654 L C -0.361 176.502 176.870 -0.011 0.000 1.071 654 L CA -0.245 54.555 54.840 -0.067 0.000 0.938 654 L CB 1.654 43.546 42.059 -0.277 0.000 1.534 654 L HN 0.258 nan 8.230 nan 0.000 0.396 655 T N 0.084 114.632 114.554 -0.011 0.000 2.841 655 T HA 0.361 4.737 4.350 0.043 0.000 0.283 655 T C -1.592 173.180 174.700 0.120 0.000 1.000 655 T CA -0.136 61.997 62.100 0.054 0.000 0.977 655 T CB 1.432 70.319 68.868 0.031 0.000 0.979 655 T HN 0.587 nan 8.240 nan 0.000 0.446 656 W N 5.186 126.441 121.300 -0.076 0.000 2.416 656 W HA 0.376 5.060 4.660 0.040 0.000 0.294 656 W C -0.668 175.829 176.519 -0.037 0.000 0.966 656 W CA -1.005 56.302 57.345 -0.063 0.000 1.686 656 W CB 0.420 29.865 29.460 -0.025 0.000 1.612 656 W HN 0.504 nan 8.180 nan 0.000 0.420 657 R N 3.810 124.360 120.500 0.083 0.000 2.605 657 R HA -0.010 4.356 4.340 0.043 0.000 0.271 657 R C 1.196 177.300 176.300 -0.326 0.000 1.418 657 R CA -0.132 55.900 56.100 -0.113 0.000 1.102 657 R CB 1.012 31.296 30.300 -0.027 0.000 1.131 657 R HN 0.483 nan 8.270 nan 0.000 0.554 658 V N 2.132 121.659 119.914 -0.645 0.000 2.427 658 V HA -0.127 4.019 4.120 0.043 0.000 0.248 658 V C 0.878 176.742 176.094 -0.384 0.000 1.051 658 V CA 2.174 63.998 62.300 -0.793 0.000 1.048 658 V CB 0.184 31.484 31.823 -0.872 0.000 0.666 658 V HN 0.872 nan 8.190 nan 0.000 0.456 659 T N -3.866 110.531 114.554 -0.261 0.000 2.838 659 T HA 0.295 4.671 4.350 0.043 0.000 0.292 659 T C 0.283 174.915 174.700 -0.113 0.000 1.113 659 T CA -0.595 61.411 62.100 -0.157 0.000 1.008 659 T CB 1.515 70.307 68.868 -0.126 0.000 1.259 659 T HN 0.021 nan 8.240 nan 0.000 0.520 660 K N -0.336 120.020 120.400 -0.073 0.000 2.611 660 K HA 0.032 4.378 4.320 0.043 0.000 0.193 660 K C -0.073 176.494 176.600 -0.054 0.000 1.026 660 K CA 0.571 56.828 56.287 -0.049 0.000 1.063 660 K CB -0.070 32.413 32.500 -0.028 0.000 0.839 660 K HN 0.487 nan 8.250 nan 0.000 0.505 661 D N -0.695 119.663 120.400 -0.070 0.000 2.415 661 D HA 0.060 4.726 4.640 0.043 0.000 0.269 661 D C -0.560 175.692 176.300 -0.080 0.000 1.099 661 D CA 0.310 54.270 54.000 -0.066 0.000 0.865 661 D CB 0.713 41.476 40.800 -0.062 0.000 1.359 661 D HN -0.066 nan 8.370 nan 0.000 0.506 662 K N 0.939 121.274 120.400 -0.108 0.000 2.463 662 K HA 0.739 5.085 4.320 0.043 0.000 0.255 662 K C -1.620 174.881 176.600 -0.165 0.000 0.942 662 K CA -0.619 55.590 56.287 -0.131 0.000 0.814 662 K CB 1.828 34.240 32.500 -0.147 0.000 1.122 662 K HN -0.054 nan 8.250 nan 0.000 0.425 663 A N 3.348 126.086 122.820 -0.136 0.000 2.350 663 A HA 0.630 4.976 4.320 0.043 0.000 0.324 663 A C -1.114 176.400 177.584 -0.116 0.000 1.118 663 A CA -0.692 51.267 52.037 -0.129 0.000 0.783 663 A CB 1.596 20.555 19.000 -0.069 0.000 1.236 663 A HN 0.408 nan 8.150 nan 0.000 0.457 664 V N 2.536 122.392 119.914 -0.097 0.000 2.417 664 V HA 0.330 4.476 4.120 0.043 0.000 0.291 664 V C -0.383 175.772 176.094 0.101 0.000 1.024 664 V CA -0.731 61.556 62.300 -0.021 0.000 0.861 664 V CB 1.492 33.319 31.823 0.006 0.000 0.985 664 V HN 0.883 nan 8.190 nan 0.000 0.436 665 E N 2.959 123.198 120.200 0.066 0.000 2.259 665 E HA 0.489 4.865 4.350 0.043 0.000 0.281 665 E C -0.698 175.971 176.600 0.114 0.000 1.037 665 E CA 0.094 56.542 56.400 0.079 0.000 0.854 665 E CB 1.750 31.477 29.700 0.043 0.000 1.051 665 E HN 0.419 nan 8.360 nan 0.000 0.409 666 V N 3.747 123.729 119.914 0.114 0.000 2.888 666 V HA 0.221 4.367 4.120 0.043 0.000 0.309 666 V C -1.502 174.634 176.094 0.070 0.000 1.114 666 V CA -0.770 61.595 62.300 0.107 0.000 0.940 666 V CB 2.212 34.118 31.823 0.138 0.000 1.021 666 V HN 0.764 nan 8.190 nan 0.000 0.426 667 H N 3.799 122.854 119.070 -0.026 0.000 2.511 667 H HA 0.719 5.302 4.556 0.045 0.000 0.328 667 H C -0.960 174.343 175.328 -0.043 0.000 1.044 667 H CA -0.286 55.744 56.048 -0.030 0.000 1.212 667 H CB 1.703 31.425 29.762 -0.066 0.000 1.428 667 H HN 0.456 nan 8.280 nan 0.000 0.483 668 V N 7.332 127.042 119.914 -0.339 0.000 2.427 668 V HA 0.232 4.378 4.120 0.043 0.000 0.286 668 V C -0.191 175.907 176.094 0.008 0.000 1.034 668 V CA -0.709 61.494 62.300 -0.161 0.000 0.893 668 V CB 1.236 32.886 31.823 -0.289 0.000 0.982 668 V HN 0.647 nan 8.190 nan 0.000 0.452 669 L N 5.779 127.047 121.223 0.074 0.000 2.287 669 L HA 0.540 4.906 4.340 0.043 0.000 0.287 669 L C -0.618 176.343 176.870 0.152 0.000 1.022 669 L CA -0.668 54.263 54.840 0.151 0.000 0.814 669 L CB 1.575 43.730 42.059 0.160 0.000 1.217 669 L HN 0.456 nan 8.230 nan 0.000 0.420 670 L N 4.709 126.059 121.223 0.211 0.000 2.262 670 L HA 0.527 4.893 4.340 0.043 0.000 0.288 670 L C -0.775 176.166 176.870 0.118 0.000 1.035 670 L CA 0.024 54.974 54.840 0.183 0.000 0.820 670 L CB 0.806 43.016 42.059 0.250 0.000 1.204 670 L HN 0.364 nan 8.230 nan 0.000 0.424 671 L N 3.333 124.606 121.223 0.083 0.000 2.335 671 L HA 0.474 4.840 4.340 0.043 0.000 0.268 671 L C 1.234 178.134 176.870 0.050 0.000 1.016 671 L CA -0.088 54.788 54.840 0.061 0.000 0.805 671 L CB 1.131 43.220 42.059 0.050 0.000 1.311 671 L HN 0.743 nan 8.230 nan 0.000 0.456 672 D N -0.321 120.102 120.400 0.039 0.000 2.170 672 D HA -0.252 4.413 4.640 0.043 0.000 0.193 672 D C 0.680 177.002 176.300 0.038 0.000 1.004 672 D CA 2.150 56.169 54.000 0.032 0.000 0.860 672 D CB -0.257 40.559 40.800 0.026 0.000 0.931 672 D HN 0.688 nan 8.370 nan 0.000 0.448 673 D N -1.432 118.997 120.400 0.047 0.000 2.516 673 D HA 0.121 4.787 4.640 0.043 0.000 0.241 673 D C 0.106 176.452 176.300 0.075 0.000 1.246 673 D CA -0.357 53.678 54.000 0.058 0.000 0.808 673 D CB -0.223 40.612 40.800 0.058 0.000 1.147 673 D HN 0.277 nan 8.370 nan 0.000 0.527 674 L N 0.714 121.975 121.223 0.063 0.000 2.370 674 L HA 0.554 4.920 4.340 0.043 0.000 0.266 674 L C -1.126 175.760 176.870 0.027 0.000 1.002 674 L CA -1.185 53.683 54.840 0.047 0.000 0.818 674 L CB 3.052 45.116 42.059 0.008 0.000 1.325 674 L HN -0.049 nan 8.230 nan 0.000 0.418 675 L N 2.594 123.820 121.223 0.005 0.000 2.322 675 L HA 0.618 4.984 4.340 0.043 0.000 0.281 675 L C -1.513 175.284 176.870 -0.120 0.000 1.014 675 L CA -0.469 54.362 54.840 -0.016 0.000 0.815 675 L CB 1.511 43.592 42.059 0.037 0.000 1.247 675 L HN 0.405 nan 8.230 nan 0.000 0.421 676 L N 5.751 126.913 121.223 -0.102 0.000 2.333 676 L HA 0.491 4.857 4.340 0.043 0.000 0.280 676 L C -0.831 175.948 176.870 -0.151 0.000 1.004 676 L CA -0.049 54.704 54.840 -0.145 0.000 0.820 676 L CB 1.823 43.824 42.059 -0.097 0.000 1.247 676 L HN 0.497 nan 8.230 nan 0.000 0.416 677 L N 5.365 126.463 121.223 -0.209 0.000 2.283 677 L HA 0.472 4.838 4.340 0.043 0.000 0.281 677 L C -0.703 176.104 176.870 -0.104 0.000 1.033 677 L CA -0.236 54.468 54.840 -0.227 0.000 0.848 677 L CB 0.489 42.284 42.059 -0.440 0.000 1.226 677 L HN 0.392 nan 8.230 nan 0.000 0.429 678 L N 3.670 124.866 121.223 -0.046 0.000 2.275 678 L HA 0.389 4.755 4.340 0.043 0.000 0.288 678 L C 0.118 177.014 176.870 0.045 0.000 1.046 678 L CA -0.417 54.420 54.840 -0.004 0.000 0.805 678 L CB 1.364 43.410 42.059 -0.021 0.000 1.193 678 L HN 0.575 nan 8.230 nan 0.000 0.426 679 Q N 3.138 122.975 119.800 0.061 0.000 2.286 679 Q HA 0.268 4.633 4.340 0.043 0.000 0.257 679 Q C -0.335 175.677 176.000 0.019 0.000 0.941 679 Q CA -0.224 55.620 55.803 0.067 0.000 0.912 679 Q CB 1.615 30.404 28.738 0.085 0.000 1.192 679 Q HN 0.378 nan 8.270 nan 0.000 0.410 680 R N 2.462 122.969 120.500 0.012 0.000 2.229 680 R HA 0.173 4.539 4.340 0.043 0.000 0.328 680 R C -1.093 175.200 176.300 -0.011 0.000 1.009 680 R CA -0.293 55.796 56.100 -0.019 0.000 0.864 680 R CB 0.687 30.969 30.300 -0.029 0.000 1.085 680 R HN 0.441 nan 8.270 nan 0.000 0.453 681 Q N 4.015 123.807 119.800 -0.013 0.000 2.350 681 Q HA 0.176 4.542 4.340 0.043 0.000 0.255 681 Q C -0.980 175.016 176.000 -0.007 0.000 0.951 681 Q CA -0.124 55.675 55.803 -0.006 0.000 0.751 681 Q CB 0.957 29.698 28.738 0.004 0.000 1.296 681 Q HN 0.879 nan 8.270 nan 0.000 0.453 682 D N 1.093 121.488 120.400 -0.008 0.000 3.417 682 D HA -0.388 4.278 4.640 0.043 0.000 0.163 682 D C 0.633 176.923 176.300 -0.016 0.000 1.070 682 D CA 1.676 55.670 54.000 -0.009 0.000 1.047 682 D CB -0.502 40.295 40.800 -0.004 0.000 0.514 682 D HN 0.614 nan 8.370 nan 0.000 0.532 683 E N 0.905 121.099 120.200 -0.011 0.000 2.435 683 E HA -0.086 4.290 4.350 0.043 0.000 0.195 683 E C 0.392 176.981 176.600 -0.017 0.000 1.029 683 E CA 0.294 56.685 56.400 -0.015 0.000 0.865 683 E CB 0.054 29.751 29.700 -0.004 0.000 0.833 683 E HN 0.326 nan 8.360 nan 0.000 0.510 684 R N 0.599 121.093 120.500 -0.011 0.000 2.707 684 R HA 0.438 4.804 4.340 0.043 0.000 0.270 684 R C 0.079 176.362 176.300 -0.029 0.000 1.083 684 R CA -0.306 55.789 56.100 -0.007 0.000 1.182 684 R CB 0.256 30.562 30.300 0.011 0.000 1.084 684 R HN 0.124 nan 8.270 nan 0.000 0.528 685 L N 2.461 123.668 121.223 -0.026 0.000 2.439 685 L HA 0.369 4.735 4.340 0.043 0.000 0.270 685 L C -1.007 175.859 176.870 -0.007 0.000 0.972 685 L CA -0.850 53.964 54.840 -0.044 0.000 0.836 685 L CB 1.586 43.583 42.059 -0.104 0.000 1.255 685 L HN 0.145 nan 8.230 nan 0.000 0.404 686 L N 4.030 125.256 121.223 0.005 0.000 2.344 686 L HA 0.572 4.938 4.340 0.043 0.000 0.272 686 L C -0.405 176.468 176.870 0.005 0.000 1.035 686 L CA -0.241 54.612 54.840 0.022 0.000 0.807 686 L CB 1.634 43.702 42.059 0.015 0.000 1.237 686 L HN 0.407 nan 8.230 nan 0.000 0.442 687 L N 2.582 123.806 121.223 0.002 0.000 2.353 687 L HA 0.486 4.852 4.340 0.043 0.000 0.270 687 L C -0.631 176.208 176.870 -0.052 0.000 1.003 687 L CA -0.539 54.288 54.840 -0.022 0.000 0.862 687 L CB 1.326 43.363 42.059 -0.037 0.000 1.221 687 L HN 0.430 nan 8.230 nan 0.000 0.430 688 K N 0.976 121.335 120.400 -0.068 0.000 2.292 688 K HA 0.386 4.732 4.320 0.043 0.000 0.257 688 K C 0.479 177.032 176.600 -0.079 0.000 0.940 688 K CA -0.436 55.773 56.287 -0.129 0.000 0.811 688 K CB 1.719 34.167 32.500 -0.088 0.000 1.120 688 K HN 0.345 nan 8.250 nan 0.000 0.428 689 S N 2.489 118.170 115.700 -0.031 0.000 2.727 689 S HA -0.064 4.432 4.470 0.043 0.000 0.226 689 S C -0.114 174.459 174.600 -0.045 0.000 0.963 689 S CA 0.084 58.275 58.200 -0.015 0.000 0.950 689 S CB -1.499 61.729 63.200 0.046 0.000 0.779 689 S HN 0.780 nan 8.310 nan 0.000 0.532 690 H N 1.547 120.630 119.070 0.022 0.000 3.191 690 H HA 0.510 5.091 4.556 0.043 0.000 0.261 690 H C 0.280 175.570 175.328 -0.063 0.000 1.013 690 H CA -0.234 55.799 56.048 -0.026 0.000 1.457 690 H CB -0.151 29.575 29.762 -0.060 0.000 1.535 690 H HN 0.149 nan 8.280 nan 0.000 0.518 705 R N 3.107 123.714 120.500 0.178 0.000 2.543 705 R HA 0.396 4.762 4.340 0.043 0.000 0.268 705 R C -1.528 174.822 176.300 0.083 0.000 1.067 705 R CA -1.271 54.886 56.100 0.096 0.000 1.142 705 R CB 1.053 31.387 30.300 0.056 0.000 1.110 705 R HN 0.349 nan 8.270 nan 0.000 0.549 706 P HA 0.060 nan 4.420 nan 0.000 0.238 706 P C -0.236 176.935 177.300 -0.215 0.000 1.183 706 P CA 0.484 63.520 63.100 -0.106 0.000 0.813 706 P CB 0.597 32.245 31.700 -0.085 0.000 0.944 707 V N 1.325 121.101 119.914 -0.231 0.000 2.630 707 V HA 0.437 4.583 4.120 0.043 0.000 0.305 707 V C 0.030 175.947 176.094 -0.294 0.000 1.046 707 V CA -0.625 61.448 62.300 -0.380 0.000 0.934 707 V CB 1.835 33.187 31.823 -0.785 0.000 1.003 707 V HN -0.132 nan 8.190 nan 0.000 0.451 708 L N 4.137 125.187 121.223 -0.289 0.000 2.543 708 L HA 0.520 4.886 4.340 0.043 0.000 0.265 708 L C -0.514 176.347 176.870 -0.016 0.000 0.945 708 L CA -0.755 53.894 54.840 -0.319 0.000 0.869 708 L CB 2.256 43.902 42.059 -0.688 0.000 1.294 708 L HN 0.479 nan 8.230 nan 0.000 0.405 709 R N 3.476 124.031 120.500 0.093 0.000 2.248 709 R HA 0.264 4.630 4.340 0.043 0.000 0.328 709 R C 0.874 177.341 176.300 0.278 0.000 1.067 709 R CA -0.275 55.936 56.100 0.185 0.000 0.924 709 R CB 0.932 31.328 30.300 0.160 0.000 1.013 709 R HN 0.711 nan 8.270 nan 0.000 0.454 710 L N 1.730 123.078 121.223 0.207 0.000 2.275 710 L HA -0.148 4.218 4.340 0.043 0.000 0.215 710 L C 1.994 178.916 176.870 0.085 0.000 1.119 710 L CA 1.441 56.376 54.840 0.158 0.000 0.790 710 L CB -0.395 41.715 42.059 0.085 0.000 0.919 710 L HN 0.699 nan 8.230 nan 0.000 0.443 711 T N -4.749 109.862 114.554 0.096 0.000 3.093 711 T HA -0.157 4.219 4.350 0.043 0.000 0.270 711 T C 1.470 176.195 174.700 0.042 0.000 1.170 711 T CA 1.206 63.341 62.100 0.058 0.000 1.072 711 T CB -0.108 68.796 68.868 0.060 0.000 0.863 711 T HN 0.329 nan 8.240 nan 0.000 0.562 712 S N -1.016 114.707 115.700 0.039 0.000 2.661 712 S HA 0.610 5.106 4.470 0.043 0.000 0.275 712 S C 0.947 175.461 174.600 -0.143 0.000 1.075 712 S CA 0.150 58.359 58.200 0.015 0.000 1.251 712 S CB -0.134 63.149 63.200 0.138 0.000 1.167 712 S HN 0.799 nan 8.310 nan 0.000 0.648 713 A N 1.985 124.637 122.820 -0.280 0.000 2.455 713 A HA 0.641 4.987 4.320 0.043 0.000 0.244 713 A C 0.025 177.425 177.584 -0.306 0.000 1.099 713 A CA 0.292 51.990 52.037 -0.564 0.000 0.786 713 A CB 0.024 18.738 19.000 -0.477 0.000 1.051 713 A HN 0.945 nan 8.150 nan 0.000 0.508 714 M N 0.458 119.883 119.600 -0.293 0.000 2.415 714 M HA 0.388 4.894 4.480 0.043 0.000 0.292 714 M C -0.661 175.601 176.300 -0.064 0.000 1.107 714 M CA -0.042 55.179 55.300 -0.131 0.000 0.927 714 M CB 1.664 34.209 32.600 -0.092 0.000 1.808 714 M HN 1.029 nan 8.290 nan 0.000 0.509 715 T N 1.160 115.708 114.554 -0.009 0.000 2.918 715 T HA 0.885 5.261 4.350 0.043 0.000 0.286 715 T C -0.687 174.080 174.700 0.111 0.000 1.026 715 T CA -0.877 61.269 62.100 0.076 0.000 1.031 715 T CB 1.726 70.595 68.868 0.001 0.000 1.046 715 T HN 0.732 nan 8.240 nan 0.000 0.479 716 R N 1.065 121.692 120.500 0.210 0.000 2.740 716 R HA 0.449 4.814 4.340 0.043 0.000 0.273 716 R C -0.357 176.035 176.300 0.153 0.000 0.998 716 R CA -0.782 55.426 56.100 0.180 0.000 0.900 716 R CB 1.843 32.287 30.300 0.240 0.000 1.223 716 R HN 0.817 nan 8.270 nan 0.000 0.466 717 E N 0.521 120.775 120.200 0.091 0.000 2.409 717 E HA 0.224 4.600 4.350 0.043 0.000 0.257 717 E C -0.528 176.045 176.600 -0.045 0.000 1.150 717 E CA -0.234 56.201 56.400 0.060 0.000 0.942 717 E CB 1.035 30.775 29.700 0.068 0.000 0.979 717 E HN 0.072 nan 8.360 nan 0.000 0.447 718 V N 2.065 121.930 119.914 -0.082 0.000 2.407 718 V HA 0.166 4.312 4.120 0.043 0.000 0.291 718 V C 0.655 176.710 176.094 -0.064 0.000 1.018 718 V CA -0.159 62.027 62.300 -0.190 0.000 0.842 718 V CB 1.207 32.797 31.823 -0.388 0.000 0.996 718 V HN 0.862 nan 8.190 nan 0.000 0.426 719 A N 3.611 126.414 122.820 -0.028 0.000 2.015 719 A HA -0.091 4.255 4.320 0.043 0.000 0.219 719 A C 1.938 179.449 177.584 -0.122 0.000 1.163 719 A CA 2.012 54.045 52.037 -0.007 0.000 0.646 719 A CB -0.306 18.711 19.000 0.029 0.000 0.806 719 A HN 0.927 nan 8.150 nan 0.000 0.448 720 T N -3.340 111.145 114.554 -0.115 0.000 3.188 720 T HA 0.271 4.647 4.350 0.043 0.000 0.250 720 T C -0.144 174.448 174.700 -0.180 0.000 1.077 720 T CA 0.493 62.512 62.100 -0.135 0.000 0.967 720 T CB 0.015 68.844 68.868 -0.066 0.000 1.006 720 T HN 0.238 nan 8.240 nan 0.000 0.552 721 D N 0.195 120.455 120.400 -0.234 0.000 2.362 721 D HA 0.090 4.755 4.640 0.043 0.000 0.228 721 D C 0.144 176.385 176.300 -0.098 0.000 1.326 721 D CA -0.424 53.471 54.000 -0.176 0.000 0.927 721 D CB 0.199 40.938 40.800 -0.101 0.000 1.501 721 D HN 0.049 nan 8.370 nan 0.000 0.519 722 H N 1.671 120.744 119.070 0.004 0.000 2.543 722 H HA 0.044 4.608 4.556 0.013 0.000 0.286 722 H C 1.106 176.459 175.328 0.041 0.000 1.037 722 H CA 0.825 56.885 56.048 0.019 0.000 1.250 722 H CB 0.555 30.328 29.762 0.019 0.000 1.373 722 H HN 0.407 nan 8.280 nan 0.000 0.580 723 K N -0.274 120.205 120.400 0.131 0.000 2.361 723 K HA 0.324 4.670 4.320 0.043 0.000 0.194 723 K C 0.854 177.525 176.600 0.118 0.000 1.032 723 K CA 0.142 56.502 56.287 0.122 0.000 1.048 723 K CB 1.089 33.640 32.500 0.085 0.000 0.842 723 K HN 0.030 nan 8.250 nan 0.000 0.526 724 A N 1.584 124.442 122.820 0.063 0.000 2.311 724 A HA 0.700 5.045 4.320 0.043 0.000 0.334 724 A C -0.510 177.106 177.584 0.053 0.000 1.139 724 A CA -0.722 51.308 52.037 -0.012 0.000 0.830 724 A CB 0.451 19.382 19.000 -0.114 0.000 1.234 724 A HN 0.210 nan 8.150 nan 0.000 0.483 725 F N -1.514 118.375 119.950 -0.103 0.000 2.692 725 F HA 0.840 5.388 4.527 0.036 0.000 0.320 725 F C -1.743 174.000 175.800 -0.096 0.000 1.123 725 F CA -1.440 56.478 58.000 -0.137 0.000 0.961 725 F CB 0.984 39.970 39.000 -0.022 0.000 1.383 725 F HN 0.414 nan 8.300 nan 0.000 0.483 726 Y N 0.849 121.300 120.300 0.252 0.000 2.409 726 Y HA 0.699 5.275 4.550 0.044 0.000 0.339 726 Y C -0.505 175.566 175.900 0.285 0.000 1.033 726 Y CA -1.888 56.312 58.100 0.166 0.000 1.094 726 Y CB 2.013 40.556 38.460 0.139 0.000 1.210 726 Y HN 0.536 nan 8.280 nan 0.000 0.456 727 V N 4.879 125.032 119.914 0.398 0.000 2.495 727 V HA 0.505 4.651 4.120 0.043 0.000 0.298 727 V C -0.684 175.524 176.094 0.190 0.000 1.031 727 V CA -0.926 61.510 62.300 0.227 0.000 0.871 727 V CB 1.990 33.919 31.823 0.177 0.000 0.988 727 V HN 0.671 nan 8.190 nan 0.000 0.432 728 L N 4.420 125.611 121.223 -0.053 0.000 2.381 728 L HA 0.681 5.047 4.340 0.043 0.000 0.268 728 L C -1.522 175.205 176.870 -0.237 0.000 0.997 728 L CA -0.493 54.379 54.840 0.053 0.000 0.818 728 L CB 2.147 44.235 42.059 0.048 0.000 1.310 728 L HN 0.565 nan 8.230 nan 0.000 0.416 729 F N 2.853 122.854 119.950 0.086 0.000 2.293 729 F HA 0.272 4.826 4.527 0.045 0.000 0.370 729 F C 1.152 176.981 175.800 0.049 0.000 1.090 729 F CA -0.645 57.384 58.000 0.049 0.000 1.133 729 F CB 1.303 40.322 39.000 0.032 0.000 1.360 729 F HN 0.526 nan 8.300 nan 0.000 0.489 735 A N 1.913 124.801 122.820 0.114 0.000 1.616 735 A HA -0.038 4.308 4.320 0.043 0.000 0.208 735 A C 0.207 177.829 177.584 0.064 0.000 1.293 735 A CA 1.326 53.432 52.037 0.114 0.000 0.657 735 A CB -1.066 17.974 19.000 0.067 0.000 1.154 735 A HN 0.168 nan 8.150 nan 0.000 0.202 736 Q N -1.830 118.013 119.800 0.072 0.000 2.454 736 Q HA -0.138 4.228 4.340 0.043 0.000 0.268 736 Q C -0.170 176.037 176.000 0.345 0.000 0.831 736 Q CA 1.653 57.600 55.803 0.240 0.000 1.140 736 Q CB -2.285 26.634 28.738 0.302 0.000 1.207 736 Q HN 1.218 nan 8.270 nan 0.000 0.686 737 I N 1.037 121.651 120.570 0.074 0.000 2.365 737 I HA 0.263 4.459 4.170 0.043 0.000 0.291 737 I C -0.044 176.089 176.117 0.026 0.000 1.004 737 I CA -0.552 60.796 61.300 0.080 0.000 1.311 737 I CB 0.676 38.587 38.000 -0.150 0.000 1.401 737 I HN -0.004 nan 8.210 nan 0.000 0.491 738 Y N 4.507 124.937 120.300 0.216 0.000 2.376 738 Y HA 0.253 4.828 4.550 0.041 0.000 0.326 738 Y C 0.194 176.263 175.900 0.282 0.000 0.970 738 Y CA -0.676 57.604 58.100 0.299 0.000 1.248 738 Y CB 1.204 39.657 38.460 -0.012 0.000 1.117 738 Y HN 0.507 nan 8.280 nan 0.000 0.476 739 E N 5.365 125.866 120.200 0.502 0.000 2.001 739 E HA 0.352 4.728 4.350 0.043 0.000 0.279 739 E C -1.315 175.361 176.600 0.126 0.000 1.045 739 E CA -0.212 56.392 56.400 0.342 0.000 0.833 739 E CB 0.455 30.370 29.700 0.359 0.000 1.077 739 E HN 0.660 nan 8.360 nan 0.000 0.397 740 L N 4.350 125.383 121.223 -0.316 0.000 2.329 740 L HA 0.537 4.903 4.340 0.043 0.000 0.279 740 L C -0.578 175.920 176.870 -0.620 0.000 1.014 740 L CA -0.990 53.549 54.840 -0.502 0.000 0.814 740 L CB 1.985 43.560 42.059 -0.806 0.000 1.257 740 L HN 0.302 nan 8.230 nan 0.000 0.424 741 V N 2.980 122.730 119.914 -0.274 0.000 2.483 741 V HA 0.783 4.929 4.120 0.043 0.000 0.297 741 V C -0.015 176.065 176.094 -0.024 0.000 1.027 741 V CA -0.326 61.902 62.300 -0.120 0.000 0.855 741 V CB 1.672 33.460 31.823 -0.058 0.000 0.995 741 V HN 0.866 nan 8.190 nan 0.000 0.424 742 A N 4.661 127.534 122.820 0.089 0.000 2.287 742 A HA 0.567 4.913 4.320 0.043 0.000 0.273 742 A C 0.691 178.350 177.584 0.125 0.000 1.091 742 A CA -0.148 51.982 52.037 0.155 0.000 0.817 742 A CB 0.835 20.018 19.000 0.305 0.000 1.069 742 A HN 0.946 nan 8.150 nan 0.000 0.492 743 Q N -0.193 119.683 119.800 0.128 0.000 2.046 743 Q HA 0.016 4.382 4.340 0.043 0.000 0.200 743 Q C 1.071 177.130 176.000 0.098 0.000 0.975 743 Q CA 1.906 57.767 55.803 0.097 0.000 0.836 743 Q CB -0.203 28.589 28.738 0.090 0.000 0.896 743 Q HN 0.762 nan 8.270 nan 0.000 0.428 744 T N -0.963 113.661 114.554 0.116 0.000 2.902 744 T HA 0.266 4.642 4.350 0.043 0.000 0.283 744 T C 1.140 175.912 174.700 0.120 0.000 1.009 744 T CA -0.637 61.524 62.100 0.102 0.000 1.051 744 T CB 1.142 70.061 68.868 0.085 0.000 0.999 744 T HN -0.068 nan 8.240 nan 0.000 0.474 745 V N 4.017 123.990 119.914 0.099 0.000 2.332 745 V HA -0.173 3.973 4.120 0.043 0.000 0.248 745 V C 2.865 179.008 176.094 0.082 0.000 1.055 745 V CA 2.550 64.909 62.300 0.099 0.000 1.038 745 V CB -1.010 30.856 31.823 0.072 0.000 0.651 745 V HN 1.047 nan 8.190 nan 0.000 0.450 746 S N -0.117 115.618 115.700 0.060 0.000 2.359 746 S HA -0.303 4.193 4.470 0.043 0.000 0.224 746 S C 1.859 176.485 174.600 0.044 0.000 1.035 746 S CA 1.918 60.138 58.200 0.034 0.000 1.018 746 S CB -0.561 62.653 63.200 0.022 0.000 0.876 746 S HN 0.697 nan 8.310 nan 0.000 0.448 747 E N 1.565 121.822 120.200 0.095 0.000 2.077 747 E HA -0.192 4.184 4.350 0.043 0.000 0.193 747 E C 2.424 179.191 176.600 0.278 0.000 0.989 747 E CA 1.514 58.003 56.400 0.148 0.000 0.800 747 E CB -0.179 29.666 29.700 0.242 0.000 0.746 747 E HN 0.835 nan 8.360 nan 0.000 0.452 748 R N 0.951 121.639 120.500 0.313 0.000 2.189 748 R HA -0.051 4.315 4.340 0.043 0.000 0.218 748 R C 1.806 178.135 176.300 0.048 0.000 1.074 748 R CA 1.170 57.461 56.100 0.318 0.000 0.991 748 R CB -0.068 30.457 30.300 0.374 0.000 0.883 748 R HN -0.039 nan 8.270 nan 0.000 0.457 749 K N 0.789 121.207 120.400 0.030 0.000 2.001 749 K HA -0.131 4.215 4.320 0.043 0.000 0.208 749 K C 1.890 178.428 176.600 -0.103 0.000 1.048 749 K CA 1.677 57.937 56.287 -0.045 0.000 0.932 749 K CB -0.270 32.212 32.500 -0.031 0.000 0.715 749 K HN 0.162 nan 8.250 nan 0.000 0.437 750 N N 0.301 118.939 118.700 -0.104 0.000 2.104 750 N HA -0.192 4.574 4.740 0.043 0.000 0.190 750 N C 1.425 176.744 175.510 -0.319 0.000 1.024 750 N CA 1.538 54.456 53.050 -0.220 0.000 0.853 750 N CB -0.183 38.157 38.487 -0.245 0.000 1.008 750 N HN 0.238 nan 8.380 nan 0.000 0.424 751 W N 0.416 121.554 121.300 -0.270 0.000 2.333 751 W HA -0.169 4.514 4.660 0.039 0.000 0.316 751 W C 2.786 179.043 176.519 -0.436 0.000 1.215 751 W CA 1.104 58.247 57.345 -0.336 0.000 1.278 751 W CB -0.895 28.365 29.460 -0.333 0.000 1.154 751 W HN 0.133 nan 8.180 nan 0.000 0.486 752 C N -0.279 118.812 119.300 -0.347 0.000 2.432 752 C HA -0.172 4.314 4.460 0.043 0.000 0.277 752 C C 2.954 177.835 174.990 -0.182 0.000 1.249 752 C CA 1.284 60.105 59.018 -0.328 0.000 1.725 752 C CB -1.699 25.845 27.740 -0.328 0.000 2.028 752 C HN 0.453 nan 8.230 nan 0.000 0.477 753 A N 0.804 123.519 122.820 -0.174 0.000 1.881 753 A HA -0.238 4.107 4.320 0.043 0.000 0.219 753 A C 2.152 179.646 177.584 -0.150 0.000 1.215 753 A CA 2.176 54.124 52.037 -0.148 0.000 0.648 753 A CB -0.906 17.998 19.000 -0.159 0.000 0.832 753 A HN 0.629 nan 8.150 nan 0.000 0.455 754 L N -1.025 120.078 121.223 -0.200 0.000 2.017 754 L HA -0.185 4.181 4.340 0.043 0.000 0.208 754 L C 2.618 179.429 176.870 -0.100 0.000 1.073 754 L CA 1.463 56.185 54.840 -0.196 0.000 0.745 754 L CB -0.635 41.209 42.059 -0.358 0.000 0.894 754 L HN 0.431 nan 8.230 nan 0.000 0.432 755 I N 0.025 120.563 120.570 -0.053 0.000 2.069 755 I HA -0.344 3.852 4.170 0.043 0.000 0.237 755 I C 2.677 178.767 176.117 -0.044 0.000 1.053 755 I CA 2.219 63.512 61.300 -0.012 0.000 1.311 755 I CB -0.755 37.255 38.000 0.018 0.000 1.030 755 I HN 0.387 nan 8.210 nan 0.000 0.398 756 T N -1.656 112.859 114.554 -0.064 0.000 2.849 756 T HA -0.242 4.133 4.350 0.043 0.000 0.270 756 T C 1.677 176.345 174.700 -0.053 0.000 1.066 756 T CA 1.542 63.604 62.100 -0.062 0.000 1.130 756 T CB -0.444 68.386 68.868 -0.063 0.000 0.864 756 T HN 0.450 nan 8.240 nan 0.000 0.481 757 E N 0.922 121.087 120.200 -0.058 0.000 2.046 757 E HA -0.119 4.257 4.350 0.043 0.000 0.190 757 E C 2.184 178.762 176.600 -0.038 0.000 0.982 757 E CA 1.439 57.808 56.400 -0.052 0.000 0.800 757 E CB -0.115 29.545 29.700 -0.067 0.000 0.756 757 E HN 0.579 nan 8.360 nan 0.000 0.449 758 T N 0.859 115.392 114.554 -0.035 0.000 2.737 758 T HA -0.072 4.304 4.350 0.043 0.000 0.265 758 T C 1.964 176.657 174.700 -0.010 0.000 1.038 758 T CA 1.124 63.214 62.100 -0.017 0.000 1.144 758 T CB -0.373 68.492 68.868 -0.005 0.000 0.866 758 T HN 0.277 nan 8.240 nan 0.000 0.434 759 A N 1.822 124.632 122.820 -0.017 0.000 1.884 759 A HA -0.066 4.279 4.320 0.043 0.000 0.219 759 A C 2.648 180.222 177.584 -0.018 0.000 1.197 759 A CA 2.241 54.266 52.037 -0.020 0.000 0.637 759 A CB -1.604 17.367 19.000 -0.050 0.000 0.827 759 A HN 0.527 nan 8.150 nan 0.000 0.450 760 G N -1.073 107.713 108.800 -0.024 0.000 2.446 760 G HA2 -0.184 3.802 3.960 0.043 0.000 0.217 760 G HA3 -0.184 3.802 3.960 0.043 0.000 0.217 760 G C 1.722 176.616 174.900 -0.011 0.000 1.168 760 G CA 1.272 46.361 45.100 -0.019 0.000 0.771 760 G HN 0.501 nan 8.290 nan 0.000 0.551 761 S N -0.127 115.567 115.700 -0.010 0.000 2.484 761 S HA -0.039 4.457 4.470 0.043 0.000 0.250 761 S C 0.642 175.244 174.600 0.002 0.000 0.995 761 S CA 0.394 58.591 58.200 -0.005 0.000 0.967 761 S CB -0.184 63.013 63.200 -0.005 0.000 0.752 761 S HN 0.131 nan 8.310 nan 0.000 0.517 762 L N 1.445 122.671 121.223 0.004 0.000 2.292 762 L HA 0.439 4.805 4.340 0.043 0.000 0.284 762 L C 0.047 176.924 176.870 0.010 0.000 1.065 762 L CA -0.168 54.678 54.840 0.012 0.000 0.806 762 L CB 1.017 43.088 42.059 0.019 0.000 1.175 762 L HN -0.204 nan 8.230 nan 0.000 0.431 763 K N 1.481 121.888 120.400 0.012 0.000 2.098 763 K HA 0.563 4.909 4.320 0.043 0.000 0.261 763 K C -1.079 175.529 176.600 0.013 0.000 0.987 763 K CA -0.442 55.852 56.287 0.011 0.000 0.916 763 K CB 1.404 33.910 32.500 0.010 0.000 1.039 763 K HN 0.272 nan 8.250 nan 0.000 0.455 764 V N 5.513 125.434 119.914 0.011 0.000 2.465 764 V HA 0.333 4.479 4.120 0.043 0.000 0.279 764 V C -1.603 174.498 176.094 0.011 0.000 1.045 764 V CA -1.280 61.028 62.300 0.012 0.000 0.938 764 V CB 0.734 32.563 31.823 0.011 0.000 0.986 764 V HN 0.847 nan 8.190 nan 0.000 0.467 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.106 63.100 0.010 0.000 0.800 765 P CB 0.000 31.706 31.700 0.010 0.000 0.726