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 3eo3_1_B DATA FIRST_RESID 406 DATA SEQUENCE TLSALAVDLG GTNLRVAIVS MKGEIVKKYT QFNPKTYEER INLILQMCVE DATA SEQUENCE AAAEAVKLNC RILGVGISTX XXXXXXXXXX XXXXXXXXXX XXXDLRTPLS DATA SEQUENCE DTLHLPVWVD NDGNCAALAE RKFGQGKGLE NFVTLITGTG IGGGIIHQHE DATA SEQUENCE LIHGSSFCAA ELGHLVVSLD GPDCSCGSHG CIEAYASGMA LQREAKKLHD DATA SEQUENCE EDLLLVEGMS XXXXXAVGAL HLIQAAKLGN AKAQSILRTA GTALGLGVVN DATA SEQUENCE ILHTMNPSLV ILSGVLASHY IHIVKDVIRQ QALSSVQDVD VVVSDLVDPA DATA SEQUENCE LLGAASMVLD YT 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 406 T HA 0.000 nan 4.350 nan 0.000 0.228 406 T C 0.000 174.717 174.700 0.028 0.000 1.109 406 T CA 0.000 62.113 62.100 0.022 0.000 1.349 406 T CB 0.000 68.880 68.868 0.019 0.000 0.612 407 L N 3.967 125.208 121.223 0.029 0.000 2.825 407 L HA 0.416 4.756 4.340 0.000 0.000 0.278 407 L C 0.935 177.829 176.870 0.040 0.000 1.125 407 L CA 1.149 56.009 54.840 0.034 0.000 1.023 407 L CB -0.655 41.423 42.059 0.031 0.000 1.377 407 L HN 0.856 nan 8.230 nan 0.000 0.471 408 S N 3.268 118.994 115.700 0.044 0.000 2.811 408 S HA 1.019 5.489 4.470 0.000 0.000 0.311 408 S C -0.587 174.047 174.600 0.057 0.000 1.152 408 S CA -0.334 57.895 58.200 0.048 0.000 0.864 408 S CB 1.799 65.024 63.200 0.042 0.000 1.226 408 S HN 0.869 nan 8.310 nan 0.000 0.541 409 A N -0.102 122.754 122.820 0.060 0.000 2.556 409 A HA 0.759 5.079 4.320 0.000 0.000 0.294 409 A C -1.469 176.159 177.584 0.073 0.000 1.091 409 A CA -0.856 51.224 52.037 0.072 0.000 0.704 409 A CB 1.064 20.104 19.000 0.067 0.000 1.300 409 A HN 0.811 nan 8.150 nan 0.000 0.406 410 L N 1.870 123.144 121.223 0.085 0.000 2.287 410 L HA 0.538 4.878 4.340 0.000 0.000 0.280 410 L C 0.654 177.573 176.870 0.082 0.000 1.055 410 L CA -0.252 54.634 54.840 0.077 0.000 0.863 410 L CB 1.040 43.139 42.059 0.067 0.000 1.245 410 L HN 0.827 nan 8.230 nan 0.000 0.432 411 A N 4.085 126.950 122.820 0.075 0.000 2.354 411 A HA 0.729 5.049 4.320 0.000 0.000 0.269 411 A C -0.367 177.258 177.584 0.069 0.000 1.109 411 A CA -0.312 51.768 52.037 0.073 0.000 0.800 411 A CB 0.909 19.946 19.000 0.061 0.000 1.045 411 A HN 0.407 nan 8.150 nan 0.000 0.489 412 V N 2.558 122.512 119.914 0.067 0.000 2.733 412 V HA 0.397 4.517 4.120 0.000 0.000 0.306 412 V C -1.196 174.930 176.094 0.054 0.000 1.084 412 V CA -0.708 61.625 62.300 0.056 0.000 0.905 412 V CB 2.058 33.909 31.823 0.047 0.000 1.010 412 V HN 0.974 nan 8.190 nan 0.000 0.424 413 D N 3.852 124.281 120.400 0.049 0.000 2.375 413 D HA 0.614 5.254 4.640 0.000 0.000 0.247 413 D C -1.025 175.298 176.300 0.039 0.000 1.061 413 D CA -0.314 53.713 54.000 0.045 0.000 0.834 413 D CB 1.900 42.726 40.800 0.044 0.000 1.247 413 D HN 0.462 nan 8.370 nan 0.000 0.489 414 L N 3.299 124.544 121.223 0.037 0.000 2.401 414 L HA 0.718 5.058 4.340 0.000 0.000 0.263 414 L C 0.649 177.539 176.870 0.032 0.000 1.004 414 L CA -0.713 54.146 54.840 0.031 0.000 0.881 414 L CB 1.543 43.619 42.059 0.028 0.000 1.219 414 L HN 0.357 nan 8.230 nan 0.000 0.441 415 G N 1.084 109.902 108.800 0.030 0.000 3.176 415 G HA2 0.627 4.587 3.960 0.000 0.000 0.272 415 G HA3 0.627 4.587 3.960 0.000 0.000 0.272 415 G C -0.637 174.280 174.900 0.027 0.000 1.349 415 G CA -0.642 44.476 45.100 0.030 0.000 0.953 415 G HN 0.481 nan 8.290 nan 0.000 0.559 416 G N -0.900 107.916 108.800 0.027 0.000 2.378 416 G HA2 0.652 4.612 3.960 0.000 0.000 0.255 416 G HA3 0.652 4.612 3.960 0.000 0.000 0.255 416 G C 0.797 175.711 174.900 0.023 0.000 1.270 416 G CA 1.554 46.669 45.100 0.025 0.000 0.876 416 G HN 2.137 nan 8.290 nan 0.000 0.521 417 T N 2.113 116.679 114.554 0.021 0.000 14.191 417 T HA -0.284 4.066 4.350 0.000 0.000 0.420 417 T C 0.797 175.510 174.700 0.021 0.000 1.440 417 T CA 1.356 63.468 62.100 0.020 0.000 2.337 417 T CB -1.780 67.099 68.868 0.019 0.000 2.754 417 T HN 1.091 nan 8.240 nan 0.000 0.214 418 N N 0.732 119.445 118.700 0.022 0.000 2.236 418 N HA 0.459 5.199 4.740 0.000 0.000 0.238 418 N C 0.303 175.830 175.510 0.028 0.000 1.244 418 N CA 1.032 54.097 53.050 0.024 0.000 0.848 418 N CB -0.061 38.441 38.487 0.025 0.000 1.094 418 N HN 1.585 nan 8.380 nan 0.000 0.448 419 L N -1.198 120.043 121.223 0.030 0.000 2.295 419 L HA 0.914 5.254 4.340 0.000 0.000 0.285 419 L C 0.813 177.710 176.870 0.045 0.000 1.035 419 L CA -0.990 53.870 54.840 0.033 0.000 0.806 419 L CB -0.024 42.051 42.059 0.027 0.000 1.214 419 L HN 0.868 nan 8.230 nan 0.000 0.426 420 R N 2.058 122.587 120.500 0.048 0.000 2.711 420 R HA 0.940 5.281 4.340 0.000 0.000 0.284 420 R C -0.864 175.480 176.300 0.074 0.000 0.968 420 R CA -0.123 56.015 56.100 0.064 0.000 0.924 420 R CB 1.571 31.902 30.300 0.052 0.000 1.162 420 R HN 1.637 nan 8.270 nan 0.000 0.465 421 V N -0.003 119.979 119.914 0.114 0.000 2.888 421 V HA 0.940 5.060 4.120 0.000 0.000 0.309 421 V C -0.535 175.675 176.094 0.192 0.000 1.114 421 V CA -0.420 61.952 62.300 0.120 0.000 0.940 421 V CB 1.861 33.726 31.823 0.070 0.000 1.021 421 V HN 1.513 nan 8.190 nan 0.000 0.426 422 A N 2.588 125.494 122.820 0.145 0.000 2.594 422 A HA 0.959 5.279 4.320 0.000 0.000 0.295 422 A C -0.746 176.903 177.584 0.109 0.000 1.071 422 A CA 0.010 52.130 52.037 0.139 0.000 0.685 422 A CB 1.661 20.701 19.000 0.067 0.000 1.285 422 A HN 1.991 nan 8.150 nan 0.000 0.405 423 I N 0.639 121.271 120.570 0.103 0.000 2.342 423 I HA 0.691 4.861 4.170 0.000 0.000 0.291 423 I C -0.386 175.749 176.117 0.029 0.000 1.010 423 I CA -0.767 60.576 61.300 0.072 0.000 1.308 423 I CB 0.607 38.655 38.000 0.080 0.000 1.400 423 I HN 0.593 nan 8.210 nan 0.000 0.488 424 V N 5.708 125.635 119.914 0.021 0.000 2.483 424 V HA 0.740 4.860 4.120 0.000 0.000 0.297 424 V C 0.885 176.980 176.094 0.001 0.000 1.027 424 V CA -0.381 61.909 62.300 -0.017 0.000 0.855 424 V CB 1.034 32.839 31.823 -0.030 0.000 0.995 424 V HN 1.365 nan 8.190 nan 0.000 0.424 425 S N 3.171 118.859 115.700 -0.019 0.000 2.584 425 S HA 0.519 4.989 4.470 0.000 0.000 0.270 425 S C 1.592 176.229 174.600 0.061 0.000 1.346 425 S CA 0.440 58.648 58.200 0.014 0.000 1.018 425 S CB 0.461 63.660 63.200 -0.000 0.000 0.899 425 S HN 1.334 nan 8.310 nan 0.000 0.542 426 M N 1.650 121.301 119.600 0.085 0.000 2.202 426 M HA 0.104 4.584 4.480 0.000 0.000 0.262 426 M C 2.385 178.811 176.300 0.211 0.000 1.063 426 M CA 2.773 58.153 55.300 0.134 0.000 1.097 426 M CB -2.473 30.172 32.600 0.076 0.000 1.382 426 M HN 1.171 nan 8.290 nan 0.000 0.413 427 K N -0.386 120.096 120.400 0.136 0.000 2.211 427 K HA 0.318 4.638 4.320 0.000 0.000 0.203 427 K C 2.386 179.077 176.600 0.152 0.000 1.050 427 K CA 1.924 58.299 56.287 0.145 0.000 0.945 427 K CB -1.208 31.327 32.500 0.058 0.000 0.732 427 K HN 2.223 nan 8.250 nan 0.000 0.451 428 G N -0.626 108.127 108.800 -0.077 0.000 2.192 428 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 428 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 428 G C -0.115 174.516 174.900 -0.449 0.000 0.999 428 G CA 0.201 44.857 45.100 -0.739 0.000 0.659 428 G HN 0.622 nan 8.290 nan 0.000 0.503 429 E N 0.797 120.874 120.200 -0.205 0.000 2.324 429 E HA 0.330 4.680 4.350 0.000 0.000 0.271 429 E C 0.313 176.841 176.600 -0.121 0.000 1.028 429 E CA -0.517 55.801 56.400 -0.136 0.000 0.890 429 E CB 0.180 29.837 29.700 -0.072 0.000 1.004 429 E HN 0.355 nan 8.360 nan 0.000 0.431 430 I N 6.236 126.738 120.570 -0.113 0.000 2.311 430 I HA -0.011 4.159 4.170 0.000 0.000 0.297 430 I C 1.541 177.625 176.117 -0.054 0.000 1.131 430 I CA -0.252 61.001 61.300 -0.078 0.000 1.289 430 I CB 0.529 38.485 38.000 -0.074 0.000 1.446 430 I HN 0.608 nan 8.210 nan 0.000 0.524 431 V N 5.346 125.238 119.914 -0.035 0.000 2.223 431 V HA -0.164 3.956 4.120 0.000 0.000 0.244 431 V C 1.250 177.319 176.094 -0.042 0.000 1.045 431 V CA 1.774 64.058 62.300 -0.026 0.000 1.000 431 V CB -0.249 31.573 31.823 -0.002 0.000 0.635 431 V HN 0.477 nan 8.190 nan 0.000 0.445 432 K N -0.294 120.084 120.400 -0.037 0.000 2.385 432 K HA 0.657 4.977 4.320 0.000 0.000 0.248 432 K C -0.993 175.533 176.600 -0.124 0.000 0.955 432 K CA -0.494 55.720 56.287 -0.122 0.000 0.816 432 K CB 1.652 34.062 32.500 -0.149 0.000 1.250 432 K HN 0.803 nan 8.250 nan 0.000 0.434 433 K N 2.617 122.873 120.400 -0.239 0.000 2.507 433 K HA 0.404 4.724 4.320 0.000 0.000 0.252 433 K C -1.705 174.757 176.600 -0.230 0.000 0.943 433 K CA -0.563 55.646 56.287 -0.129 0.000 0.808 433 K CB 1.210 33.670 32.500 -0.065 0.000 1.142 433 K HN 0.682 nan 8.250 nan 0.000 0.426 434 Y N 1.972 122.273 120.300 0.002 0.000 2.331 434 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 434 Y C 0.200 176.103 175.900 0.004 0.000 0.976 434 Y CA -0.567 57.535 58.100 0.003 0.000 1.137 434 Y CB 2.207 40.670 38.460 0.005 0.000 1.172 434 Y HN 0.437 nan 8.280 nan 0.000 0.478 435 T N 2.525 117.152 114.554 0.122 0.000 2.945 435 T HA 0.864 5.214 4.350 0.000 0.000 0.286 435 T C -0.016 174.730 174.700 0.077 0.000 1.025 435 T CA -0.468 61.680 62.100 0.079 0.000 1.039 435 T CB 1.641 70.534 68.868 0.041 0.000 1.068 435 T HN 0.767 nan 8.240 nan 0.000 0.497 436 Q N -0.614 119.219 119.800 0.055 0.000 2.869 436 Q HA 0.685 5.025 4.340 0.000 0.000 0.322 436 Q C -0.574 175.445 176.000 0.031 0.000 0.832 436 Q CA -0.654 55.175 55.803 0.043 0.000 0.791 436 Q CB 0.005 28.769 28.738 0.045 0.000 1.412 436 Q HN 1.097 nan 8.270 nan 0.000 0.483 437 F N 0.792 120.757 119.950 0.025 0.000 2.490 437 F HA 0.596 5.124 4.527 0.000 0.000 0.336 437 F C 0.695 176.506 175.800 0.018 0.000 1.178 437 F CA 0.342 58.354 58.000 0.020 0.000 1.301 437 F CB 0.368 39.378 39.000 0.016 0.000 1.175 437 F HN 0.717 nan 8.300 nan 0.000 0.593 438 N N 2.611 121.321 118.700 0.017 0.000 2.800 438 N HA 0.398 5.138 4.740 0.000 0.000 0.240 438 N C -2.728 172.790 175.510 0.013 0.000 1.096 438 N CA -2.197 50.863 53.050 0.016 0.000 0.877 438 N CB 0.118 38.616 38.487 0.018 0.000 1.138 438 N HN 0.395 nan 8.380 nan 0.000 0.509 439 P HA 0.031 nan 4.420 nan 0.000 0.271 439 P C 1.021 178.326 177.300 0.008 0.000 1.212 439 P CA 0.178 63.283 63.100 0.008 0.000 0.788 439 P CB 0.665 32.369 31.700 0.005 0.000 0.865 440 K N 0.368 120.773 120.400 0.007 0.000 2.002 440 K HA -0.033 4.287 4.320 0.000 0.000 0.209 440 K C 1.200 177.803 176.600 0.006 0.000 1.048 440 K CA 2.202 58.493 56.287 0.007 0.000 0.930 440 K CB -1.598 30.905 32.500 0.006 0.000 0.714 440 K HN 0.811 nan 8.250 nan 0.000 0.438 441 T N -5.896 108.660 114.554 0.004 0.000 2.929 441 T HA 0.497 4.848 4.350 0.000 0.000 0.284 441 T C 1.255 175.956 174.700 0.001 0.000 1.014 441 T CA -0.124 61.978 62.100 0.002 0.000 1.051 441 T CB 1.010 69.879 68.868 0.001 0.000 1.028 441 T HN 0.625 nan 8.240 nan 0.000 0.485 442 Y N -0.639 119.661 120.300 0.000 0.000 2.352 442 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 442 Y C 2.768 178.666 175.900 -0.004 0.000 1.136 442 Y CA 1.647 59.746 58.100 -0.002 0.000 1.227 442 Y CB -1.684 36.774 38.460 -0.002 0.000 0.991 442 Y HN 1.055 nan 8.280 nan 0.000 0.545 443 E N 0.487 120.684 120.200 -0.005 0.000 2.110 443 E HA -0.095 4.255 4.350 0.000 0.000 0.193 443 E C 1.922 178.518 176.600 -0.006 0.000 0.988 443 E CA 2.282 58.678 56.400 -0.006 0.000 0.804 443 E CB -1.169 28.528 29.700 -0.006 0.000 0.745 443 E HN 0.914 nan 8.360 nan 0.000 0.458 444 E N 0.431 120.628 120.200 -0.004 0.000 2.107 444 E HA -0.034 4.316 4.350 0.000 0.000 0.191 444 E C 2.084 178.682 176.600 -0.003 0.000 0.982 444 E CA 1.126 57.524 56.400 -0.003 0.000 0.809 444 E CB -0.442 29.258 29.700 -0.000 0.000 0.756 444 E HN 0.543 nan 8.360 nan 0.000 0.459 445 R N -0.533 119.965 120.500 -0.002 0.000 2.090 445 R HA -0.009 4.331 4.340 0.000 0.000 0.228 445 R C 2.726 179.022 176.300 -0.006 0.000 1.110 445 R CA 1.546 57.646 56.100 -0.001 0.000 0.973 445 R CB -0.718 29.583 30.300 0.002 0.000 0.869 445 R HN 0.471 nan 8.270 nan 0.000 0.440 446 I N 0.556 121.121 120.570 -0.009 0.000 2.315 446 I HA -0.173 3.997 4.170 0.000 0.000 0.248 446 I C 2.253 178.359 176.117 -0.018 0.000 1.117 446 I CA 2.446 63.737 61.300 -0.014 0.000 1.404 446 I CB -2.375 35.615 38.000 -0.016 0.000 1.071 446 I HN 0.629 nan 8.210 nan 0.000 0.419 447 N N 0.665 119.355 118.700 -0.016 0.000 2.120 447 N HA -0.171 4.569 4.740 0.000 0.000 0.188 447 N C 2.045 177.542 175.510 -0.021 0.000 1.024 447 N CA 1.705 54.744 53.050 -0.019 0.000 0.852 447 N CB -0.542 37.936 38.487 -0.014 0.000 1.003 447 N HN 0.687 nan 8.380 nan 0.000 0.424 448 L N 0.493 121.706 121.223 -0.017 0.000 1.994 448 L HA 0.079 4.419 4.340 0.000 0.000 0.208 448 L C 2.336 179.188 176.870 -0.030 0.000 1.071 448 L CA 1.338 56.167 54.840 -0.019 0.000 0.745 448 L CB -0.651 41.403 42.059 -0.009 0.000 0.892 448 L HN 0.545 nan 8.230 nan 0.000 0.431 449 I N -0.876 119.679 120.570 -0.025 0.000 2.068 449 I HA -0.402 3.768 4.170 0.000 0.000 0.238 449 I C 2.817 178.905 176.117 -0.047 0.000 1.046 449 I CA 2.117 63.398 61.300 -0.031 0.000 1.306 449 I CB -0.876 37.112 38.000 -0.021 0.000 1.023 449 I HN 0.384 nan 8.210 nan 0.000 0.399 450 L N 0.026 121.222 121.223 -0.045 0.000 2.081 450 L HA -0.276 4.064 4.340 0.000 0.000 0.212 450 L C 2.790 179.621 176.870 -0.065 0.000 1.080 450 L CA 3.016 57.823 54.840 -0.054 0.000 0.754 450 L CB -2.318 39.710 42.059 -0.051 0.000 0.893 450 L HN 0.515 nan 8.230 nan 0.000 0.433 451 Q N -1.097 118.667 119.800 -0.061 0.000 2.046 451 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 451 Q C 2.220 178.154 176.000 -0.110 0.000 0.975 451 Q CA 1.883 57.645 55.803 -0.068 0.000 0.836 451 Q CB -0.686 28.022 28.738 -0.050 0.000 0.896 451 Q HN 0.871 nan 8.270 nan 0.000 0.428 452 M N -0.312 119.214 119.600 -0.123 0.000 2.213 452 M HA -0.127 4.353 4.480 0.000 0.000 0.263 452 M C 2.467 178.607 176.300 -0.266 0.000 1.062 452 M CA 1.160 56.329 55.300 -0.218 0.000 1.105 452 M CB -0.336 32.172 32.600 -0.153 0.000 1.385 452 M HN 0.630 nan 8.290 nan 0.000 0.417 453 C N -0.633 118.575 119.300 -0.153 0.000 2.489 453 C HA -0.062 4.398 4.460 0.000 0.000 0.279 453 C C 2.734 177.659 174.990 -0.109 0.000 1.266 453 C CA 0.478 59.426 59.018 -0.117 0.000 1.707 453 C CB -0.652 27.048 27.740 -0.067 0.000 2.059 453 C HN 0.345 nan 8.230 nan 0.000 0.481 454 V N 1.254 121.112 119.914 -0.093 0.000 2.626 454 V HA -0.125 3.995 4.120 0.000 0.000 0.252 454 V C 2.740 178.784 176.094 -0.083 0.000 1.067 454 V CA 2.488 64.747 62.300 -0.068 0.000 1.081 454 V CB -1.441 30.351 31.823 -0.052 0.000 0.686 454 V HN 0.764 nan 8.190 nan 0.000 0.468 455 E N 0.528 120.642 120.200 -0.143 0.000 2.031 455 E HA -0.208 4.142 4.350 0.000 0.000 0.193 455 E C 2.284 178.766 176.600 -0.197 0.000 0.994 455 E CA 1.834 58.127 56.400 -0.178 0.000 0.800 455 E CB -0.939 28.591 29.700 -0.284 0.000 0.752 455 E HN 0.679 nan 8.360 nan 0.000 0.447 456 A N 0.962 123.583 122.820 -0.331 0.000 1.855 456 A HA 0.260 4.580 4.320 0.000 0.000 0.215 456 A C 2.886 180.461 177.584 -0.015 0.000 1.191 456 A CA 2.725 54.659 52.037 -0.172 0.000 0.613 456 A CB -0.963 17.926 19.000 -0.184 0.000 0.829 456 A HN 1.124 nan 8.150 nan 0.000 0.442 457 A N -0.098 122.703 122.820 -0.031 0.000 1.958 457 A HA 0.023 4.343 4.320 0.000 0.000 0.221 457 A C 2.485 180.080 177.584 0.018 0.000 1.178 457 A CA 2.498 54.539 52.037 0.007 0.000 0.642 457 A CB -1.064 17.937 19.000 0.002 0.000 0.816 457 A HN 1.148 nan 8.150 nan 0.000 0.453 458 A N -0.255 122.568 122.820 0.005 0.000 1.877 458 A HA -0.157 4.163 4.320 0.000 0.000 0.216 458 A C 2.015 179.621 177.584 0.037 0.000 1.186 458 A CA 2.237 54.285 52.037 0.018 0.000 0.620 458 A CB -0.491 18.514 19.000 0.008 0.000 0.822 458 A HN 0.574 nan 8.150 nan 0.000 0.443 459 E N 0.608 120.843 120.200 0.057 0.000 2.031 459 E HA -0.069 4.281 4.350 0.000 0.000 0.193 459 E C 2.007 178.647 176.600 0.067 0.000 0.994 459 E CA 1.881 58.331 56.400 0.082 0.000 0.800 459 E CB -0.820 28.973 29.700 0.154 0.000 0.752 459 E HN 0.435 nan 8.360 nan 0.000 0.447 460 A N 1.518 124.379 122.820 0.069 0.000 1.909 460 A HA -0.297 4.023 4.320 0.000 0.000 0.221 460 A C 2.787 180.397 177.584 0.043 0.000 1.223 460 A CA 3.610 55.681 52.037 0.057 0.000 0.658 460 A CB -1.679 17.353 19.000 0.055 0.000 0.831 460 A HN 0.611 nan 8.150 nan 0.000 0.462 461 V N -1.175 118.763 119.914 0.039 0.000 2.490 461 V HA -0.070 4.050 4.120 0.000 0.000 0.250 461 V C 2.735 178.846 176.094 0.028 0.000 1.061 461 V CA 3.767 66.086 62.300 0.032 0.000 1.064 461 V CB -1.614 30.227 31.823 0.029 0.000 0.670 461 V HN 0.753 nan 8.190 nan 0.000 0.461 462 K N -0.073 120.345 120.400 0.031 0.000 2.148 462 K HA 0.336 4.656 4.320 0.000 0.000 0.204 462 K C 1.852 178.467 176.600 0.025 0.000 1.050 462 K CA 1.923 58.226 56.287 0.027 0.000 0.942 462 K CB -1.483 31.036 32.500 0.031 0.000 0.724 462 K HN 1.569 nan 8.250 nan 0.000 0.446 463 L N 0.907 122.146 121.223 0.028 0.000 2.928 463 L HA 0.551 4.891 4.340 0.000 0.000 0.236 463 L C 1.025 177.908 176.870 0.021 0.000 1.290 463 L CA 0.746 55.599 54.840 0.023 0.000 1.099 463 L CB -2.283 39.790 42.059 0.024 0.000 1.437 463 L HN 1.072 nan 8.230 nan 0.000 0.493 464 N N -1.323 117.389 118.700 0.021 0.000 2.691 464 N HA -0.130 4.610 4.740 0.000 0.000 0.277 464 N C 0.078 175.602 175.510 0.023 0.000 1.029 464 N CA 1.136 54.198 53.050 0.020 0.000 0.798 464 N CB -2.215 36.281 38.487 0.016 0.000 0.922 464 N HN 1.140 nan 8.380 nan 0.000 0.562 465 C N 0.004 119.320 119.300 0.028 0.000 2.381 465 C HA 0.889 5.349 4.460 0.000 0.000 0.328 465 C C 0.928 175.940 174.990 0.036 0.000 1.190 465 C CA -0.409 58.628 59.018 0.031 0.000 1.369 465 C CB 0.647 28.407 27.740 0.035 0.000 2.029 465 C HN 1.170 nan 8.230 nan 0.000 0.448 466 R N 2.969 123.491 120.500 0.036 0.000 2.248 466 R HA 0.577 4.917 4.340 0.000 0.000 0.337 466 R C -0.439 175.890 176.300 0.049 0.000 1.085 466 R CA 0.115 56.239 56.100 0.040 0.000 0.934 466 R CB -0.242 30.080 30.300 0.037 0.000 1.034 466 R HN 0.841 nan 8.270 nan 0.000 0.465 467 I N 3.935 124.538 120.570 0.055 0.000 2.363 467 I HA 0.029 4.199 4.170 0.000 0.000 0.292 467 I C 1.129 177.294 176.117 0.080 0.000 1.075 467 I CA 0.010 61.349 61.300 0.066 0.000 1.333 467 I CB 1.159 39.199 38.000 0.066 0.000 1.415 467 I HN 0.664 nan 8.210 nan 0.000 0.502 468 L N 6.471 127.747 121.223 0.089 0.000 2.478 468 L HA 0.197 4.537 4.340 0.000 0.000 0.223 468 L C 1.107 178.084 176.870 0.178 0.000 1.140 468 L CA 0.230 55.138 54.840 0.113 0.000 0.842 468 L CB -0.605 41.509 42.059 0.092 0.000 0.953 468 L HN 0.875 nan 8.230 nan 0.000 0.452 469 G N -1.036 107.873 108.800 0.182 0.000 2.333 469 G HA2 0.305 4.265 3.960 0.000 0.000 0.288 469 G HA3 0.305 4.265 3.960 0.000 0.000 0.288 469 G C -1.786 173.245 174.900 0.219 0.000 1.286 469 G CA -0.570 44.680 45.100 0.250 0.000 0.865 469 G HN -0.284 nan 8.290 nan 0.000 0.506 470 V N -0.334 119.738 119.914 0.263 0.000 2.823 470 V HA 0.920 5.040 4.120 0.000 0.000 0.312 470 V C 0.599 176.864 176.094 0.285 0.000 1.072 470 V CA 0.042 62.461 62.300 0.198 0.000 0.937 470 V CB 1.755 33.642 31.823 0.107 0.000 1.013 470 V HN 1.724 nan 8.190 nan 0.000 0.430 471 G N 2.418 111.337 108.800 0.199 0.000 2.591 471 G HA2 0.809 4.769 3.960 0.000 0.000 0.306 471 G HA3 0.809 4.769 3.960 0.000 0.000 0.306 471 G C -1.512 173.467 174.900 0.133 0.000 1.334 471 G CA -0.523 44.697 45.100 0.200 0.000 0.981 471 G HN 0.582 nan 8.290 nan 0.000 0.491 472 I N 1.264 121.910 120.570 0.127 0.000 2.478 472 I HA 0.330 4.500 4.170 0.000 0.000 0.287 472 I C 0.339 176.505 176.117 0.081 0.000 1.042 472 I CA -0.643 60.709 61.300 0.087 0.000 1.067 472 I CB 2.256 40.296 38.000 0.066 0.000 1.233 472 I HN 0.490 nan 8.210 nan 0.000 0.431 473 S N 3.975 119.716 115.700 0.068 0.000 2.652 473 S HA 0.791 5.261 4.470 0.000 0.000 0.270 473 S C -0.121 174.509 174.600 0.051 0.000 1.243 473 S CA 0.032 58.269 58.200 0.062 0.000 0.999 473 S CB 1.001 64.236 63.200 0.059 0.000 0.973 473 S HN 0.792 nan 8.310 nan 0.000 0.544 500 L N -0.921 120.275 121.223 -0.045 0.000 2.375 500 L HA 0.188 4.528 4.340 0.000 0.000 0.215 500 L C 3.420 180.258 176.870 -0.053 0.000 1.108 500 L CA 1.230 56.045 54.840 -0.041 0.000 0.830 500 L CB -0.014 42.028 42.059 -0.029 0.000 0.959 500 L HN 0.497 nan 8.230 nan 0.000 0.457 501 R N 0.374 120.833 120.500 -0.069 0.000 2.096 501 R HA -0.151 4.189 4.340 0.000 0.000 0.235 501 R C 2.210 178.459 176.300 -0.085 0.000 1.127 501 R CA 2.141 58.187 56.100 -0.091 0.000 0.968 501 R CB -2.139 28.086 30.300 -0.124 0.000 0.861 501 R HN 0.493 nan 8.270 nan 0.000 0.440 502 T N 1.391 115.901 114.554 -0.073 0.000 2.607 502 T HA -0.142 4.208 4.350 0.000 0.000 0.267 502 T C 0.636 175.299 174.700 -0.063 0.000 1.049 502 T CA 2.014 64.076 62.100 -0.064 0.000 1.162 502 T CB -1.099 67.738 68.868 -0.052 0.000 0.863 502 T HN 0.483 nan 8.240 nan 0.000 0.424 503 P HA 0.067 nan 4.420 nan 0.000 0.215 503 P C 1.664 178.916 177.300 -0.080 0.000 1.157 503 P CA 0.611 63.674 63.100 -0.061 0.000 0.859 503 P CB -0.137 31.533 31.700 -0.050 0.000 0.786 504 L N -0.252 120.925 121.223 -0.076 0.000 2.005 504 L HA -0.136 4.204 4.340 0.000 0.000 0.207 504 L C 3.118 179.923 176.870 -0.109 0.000 1.072 504 L CA 2.045 56.834 54.840 -0.085 0.000 0.744 504 L CB -1.607 40.415 42.059 -0.061 0.000 0.895 504 L HN -0.015 nan 8.230 nan 0.000 0.433 505 S N 0.246 115.885 115.700 -0.100 0.000 2.387 505 S HA -0.291 4.179 4.470 0.000 0.000 0.230 505 S C 1.843 176.372 174.600 -0.118 0.000 1.035 505 S CA 2.278 60.417 58.200 -0.102 0.000 1.014 505 S CB -1.273 61.865 63.200 -0.104 0.000 0.836 505 S HN 0.538 nan 8.310 nan 0.000 0.466 506 D N 0.112 120.441 120.400 -0.118 0.000 2.097 506 D HA -0.006 4.634 4.640 0.000 0.000 0.197 506 D C 2.173 178.307 176.300 -0.276 0.000 0.984 506 D CA 1.986 55.912 54.000 -0.123 0.000 0.826 506 D CB -1.250 39.503 40.800 -0.079 0.000 0.973 506 D HN 0.478 nan 8.370 nan 0.000 0.460 507 T N 0.110 114.504 114.554 -0.265 0.000 2.698 507 T HA 0.038 4.388 4.350 0.000 0.000 0.260 507 T C 2.291 176.663 174.700 -0.548 0.000 1.044 507 T CA 0.946 62.851 62.100 -0.325 0.000 1.149 507 T CB -0.288 68.478 68.868 -0.170 0.000 0.864 507 T HN 0.343 nan 8.240 nan 0.000 0.419 508 L N 0.206 121.221 121.223 -0.346 0.000 2.291 508 L HA 0.031 4.371 4.340 0.000 0.000 0.214 508 L C 0.201 176.972 176.870 -0.166 0.000 1.120 508 L CA 0.635 55.345 54.840 -0.217 0.000 0.799 508 L CB -0.671 41.337 42.059 -0.085 0.000 0.925 508 L HN 0.524 nan 8.230 nan 0.000 0.446 509 H N -0.497 118.564 119.070 -0.014 0.000 2.889 509 H HA -0.070 4.486 4.556 0.000 0.000 0.324 509 H C -0.484 174.838 175.328 -0.009 0.000 1.274 509 H CA 0.421 56.460 56.048 -0.014 0.000 1.176 509 H CB -2.084 27.674 29.762 -0.007 0.000 1.479 509 H HN 0.278 nan 8.280 nan 0.000 0.438 510 L N 0.656 121.898 121.223 0.031 0.000 2.472 510 L HA 0.402 4.742 4.340 0.000 0.000 0.260 510 L C -2.136 174.709 176.870 -0.041 0.000 0.963 510 L CA -1.872 52.983 54.840 0.026 0.000 0.829 510 L CB 2.941 45.026 42.059 0.044 0.000 1.348 510 L HN -0.126 nan 8.230 nan 0.000 0.408 511 P HA 0.142 nan 4.420 nan 0.000 0.271 511 P C -1.027 176.107 177.300 -0.276 0.000 1.216 511 P CA -0.135 62.788 63.100 -0.296 0.000 0.771 511 P CB 1.236 32.694 31.700 -0.402 0.000 0.864 512 V N 4.337 124.012 119.914 -0.397 0.000 2.487 512 V HA 0.375 4.495 4.120 0.000 0.000 0.298 512 V C -0.076 175.859 176.094 -0.265 0.000 1.028 512 V CA -0.548 61.654 62.300 -0.163 0.000 0.860 512 V CB 1.833 33.593 31.823 -0.104 0.000 0.991 512 V HN 0.600 nan 8.190 nan 0.000 0.427 513 W N 3.121 124.422 121.300 0.001 0.000 2.578 513 W HA 0.805 5.465 4.660 0.000 0.000 0.346 513 W C -0.969 175.550 176.519 -0.001 0.000 1.075 513 W CA -0.603 56.742 57.345 -0.001 0.000 1.233 513 W CB 2.266 31.735 29.460 0.014 0.000 1.358 513 W HN 0.303 nan 8.180 nan 0.000 0.574 514 V N 2.058 122.088 119.914 0.194 0.000 2.808 514 V HA 0.425 4.545 4.120 0.000 0.000 0.308 514 V C -0.763 175.393 176.094 0.102 0.000 1.099 514 V CA -0.586 61.779 62.300 0.109 0.000 0.920 514 V CB 2.175 34.017 31.823 0.033 0.000 1.014 514 V HN 0.475 nan 8.190 nan 0.000 0.425 515 D N 1.591 122.051 120.400 0.100 0.000 2.653 515 D HA 0.292 4.932 4.640 0.000 0.000 0.258 515 D C -1.153 175.201 176.300 0.090 0.000 1.252 515 D CA -0.471 53.593 54.000 0.108 0.000 0.777 515 D CB 2.102 42.997 40.800 0.158 0.000 1.339 515 D HN 0.705 nan 8.370 nan 0.000 0.422 516 N N -0.355 118.399 118.700 0.091 0.000 2.424 516 N HA 0.136 4.876 4.740 0.000 0.000 0.257 516 N C 0.675 176.223 175.510 0.063 0.000 1.250 516 N CA 0.039 53.132 53.050 0.071 0.000 0.946 516 N CB 0.525 39.054 38.487 0.071 0.000 1.175 516 N HN 0.355 nan 8.380 nan 0.000 0.477 517 D N -0.460 119.972 120.400 0.054 0.000 2.149 517 D HA -0.185 4.455 4.640 0.000 0.000 0.194 517 D C 1.771 178.097 176.300 0.043 0.000 1.001 517 D CA 1.862 55.891 54.000 0.048 0.000 0.849 517 D CB -0.834 39.992 40.800 0.043 0.000 0.939 517 D HN 0.667 nan 8.370 nan 0.000 0.449 518 G N 0.164 108.985 108.800 0.035 0.000 2.433 518 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 518 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 518 G C 1.700 176.609 174.900 0.014 0.000 1.186 518 G CA 0.788 45.901 45.100 0.020 0.000 0.779 518 G HN 0.169 nan 8.290 nan 0.000 0.543 519 N N 0.190 118.899 118.700 0.016 0.000 2.120 519 N HA -0.106 4.634 4.740 0.000 0.000 0.188 519 N C 2.144 177.672 175.510 0.029 0.000 1.024 519 N CA 1.258 54.310 53.050 0.002 0.000 0.852 519 N CB -0.758 37.743 38.487 0.023 0.000 1.003 519 N HN 0.316 nan 8.380 nan 0.000 0.424 520 C N 0.674 120.006 119.300 0.053 0.000 2.422 520 C HA 0.070 4.530 4.460 0.000 0.000 0.279 520 C C 2.812 177.847 174.990 0.075 0.000 1.305 520 C CA 0.338 59.396 59.018 0.068 0.000 1.757 520 C CB -1.308 26.475 27.740 0.072 0.000 1.962 520 C HN 0.467 nan 8.230 nan 0.000 0.499 521 A N 0.883 123.742 122.820 0.065 0.000 1.883 521 A HA -0.012 4.308 4.320 0.000 0.000 0.217 521 A C 2.382 180.026 177.584 0.100 0.000 1.186 521 A CA 2.281 54.363 52.037 0.075 0.000 0.624 521 A CB -0.933 18.102 19.000 0.059 0.000 0.822 521 A HN 0.575 nan 8.150 nan 0.000 0.444 522 A N -0.302 122.563 122.820 0.075 0.000 1.873 522 A HA 0.001 4.321 4.320 0.000 0.000 0.215 522 A C 2.157 179.829 177.584 0.148 0.000 1.186 522 A CA 1.439 53.531 52.037 0.092 0.000 0.616 522 A CB -0.652 18.309 19.000 -0.065 0.000 0.823 522 A HN 0.473 nan 8.150 nan 0.000 0.442 523 L N -0.664 120.611 121.223 0.087 0.000 2.131 523 L HA -0.204 4.136 4.340 0.000 0.000 0.210 523 L C 3.057 179.989 176.870 0.104 0.000 1.092 523 L CA 0.971 55.859 54.840 0.081 0.000 0.759 523 L CB -0.642 41.446 42.059 0.048 0.000 0.903 523 L HN 0.448 nan 8.230 nan 0.000 0.435 524 A N -0.118 122.788 122.820 0.143 0.000 1.877 524 A HA -0.182 4.138 4.320 0.000 0.000 0.216 524 A C 2.238 179.936 177.584 0.191 0.000 1.186 524 A CA 1.442 53.604 52.037 0.208 0.000 0.620 524 A CB -0.334 18.774 19.000 0.180 0.000 0.822 524 A HN 0.338 nan 8.150 nan 0.000 0.443 525 E N -0.417 119.885 120.200 0.170 0.000 2.110 525 E HA -0.204 4.146 4.350 0.000 0.000 0.193 525 E C 2.124 178.752 176.600 0.046 0.000 0.988 525 E CA 1.350 57.821 56.400 0.118 0.000 0.804 525 E CB -0.356 29.443 29.700 0.165 0.000 0.745 525 E HN 0.724 nan 8.360 nan 0.000 0.458 526 R N 1.443 122.048 120.500 0.175 0.000 2.061 526 R HA -0.127 4.213 4.340 0.000 0.000 0.230 526 R C 2.359 178.622 176.300 -0.061 0.000 1.140 526 R CA 2.005 58.181 56.100 0.126 0.000 0.940 526 R CB -0.125 30.324 30.300 0.249 0.000 0.839 526 R HN -0.015 nan 8.270 nan 0.000 0.429 527 K N -1.244 119.052 120.400 -0.175 0.000 2.062 527 K HA -0.079 4.241 4.320 0.000 0.000 0.205 527 K C 0.957 177.188 176.600 -0.614 0.000 1.051 527 K CA 1.474 57.461 56.287 -0.499 0.000 0.941 527 K CB 0.124 32.131 32.500 -0.821 0.000 0.719 527 K HN 0.233 nan 8.250 nan 0.000 0.440 528 F N -1.009 118.942 119.950 0.001 0.000 2.784 528 F HA 0.355 4.882 4.527 -0.000 0.000 0.323 528 F C 1.237 177.025 175.800 -0.020 0.000 1.085 528 F CA -0.205 57.790 58.000 -0.009 0.000 1.196 528 F CB 0.529 39.527 39.000 -0.002 0.000 1.053 528 F HN 0.044 nan 8.300 nan 0.000 0.578 529 G N -0.363 108.504 108.800 0.112 0.000 2.849 529 G HA2 0.241 4.201 3.960 0.000 0.000 0.174 529 G HA3 0.241 4.201 3.960 0.000 0.000 0.174 529 G C 0.364 175.234 174.900 -0.051 0.000 1.370 529 G CA -0.260 44.866 45.100 0.042 0.000 1.040 529 G HN 0.130 nan 8.290 nan 0.000 0.582 530 Q N -0.275 119.464 119.800 -0.102 0.000 2.365 530 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 530 Q C 1.867 177.657 176.000 -0.350 0.000 0.929 530 Q CA 0.358 56.063 55.803 -0.164 0.000 0.948 530 Q CB 0.625 29.293 28.738 -0.116 0.000 1.043 530 Q HN 0.503 nan 8.270 nan 0.000 0.505 531 G N 0.622 109.101 108.800 -0.534 0.000 3.042 531 G HA2 -0.015 3.946 3.960 0.000 0.000 0.212 531 G HA3 -0.015 3.946 3.960 0.000 0.000 0.212 531 G C 0.100 174.725 174.900 -0.458 0.000 1.166 531 G CA -0.379 44.093 45.100 -1.048 0.000 0.767 531 G HN 0.086 nan 8.290 nan 0.000 0.546 532 K N 0.739 120.998 120.400 -0.236 0.000 2.440 532 K HA 0.246 4.566 4.320 0.000 0.000 0.275 532 K C 1.446 178.000 176.600 -0.077 0.000 1.082 532 K CA 0.813 57.030 56.287 -0.117 0.000 1.135 532 K CB 0.256 32.705 32.500 -0.085 0.000 0.864 532 K HN 0.247 nan 8.250 nan 0.000 0.479 533 G N 2.665 111.462 108.800 -0.004 0.000 2.267 533 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 533 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 533 G C 0.218 175.197 174.900 0.132 0.000 0.998 533 G CA -0.222 44.912 45.100 0.057 0.000 0.620 533 G HN 0.496 nan 8.290 nan 0.000 0.529 534 L N 0.836 122.088 121.223 0.048 0.000 2.455 534 L HA 0.524 4.864 4.340 0.000 0.000 0.272 534 L C 1.973 178.859 176.870 0.026 0.000 1.174 534 L CA 0.583 55.451 54.840 0.047 0.000 0.869 534 L CB 0.635 42.679 42.059 -0.025 0.000 1.130 534 L HN 0.497 nan 8.230 nan 0.000 0.474 535 E N 3.265 123.335 120.200 -0.216 0.000 2.033 535 E HA -0.118 4.232 4.350 0.000 0.000 0.189 535 E C 0.803 177.214 176.600 -0.314 0.000 0.979 535 E CA 1.081 57.056 56.400 -0.709 0.000 0.802 535 E CB 0.003 29.364 29.700 -0.565 0.000 0.763 535 E HN 0.670 nan 8.360 nan 0.000 0.449 536 N N -0.206 118.447 118.700 -0.078 0.000 2.524 536 N HA 0.450 5.190 4.740 0.000 0.000 0.261 536 N C -1.316 174.286 175.510 0.153 0.000 0.998 536 N CA -0.875 52.187 53.050 0.021 0.000 0.915 536 N CB 0.613 39.144 38.487 0.072 0.000 1.187 536 N HN 0.364 nan 8.380 nan 0.000 0.507 537 F N 0.919 120.849 119.950 -0.033 0.000 2.662 537 F HA 0.774 5.301 4.527 0.000 0.000 0.312 537 F C -1.652 174.137 175.800 -0.019 0.000 1.113 537 F CA -0.911 57.074 58.000 -0.024 0.000 0.951 537 F CB 0.964 39.948 39.000 -0.027 0.000 1.344 537 F HN -0.066 nan 8.300 nan 0.000 0.462 538 V N 1.039 120.979 119.914 0.043 0.000 2.656 538 V HA 0.582 4.702 4.120 0.000 0.000 0.307 538 V C -0.728 175.417 176.094 0.085 0.000 1.051 538 V CA -0.581 61.680 62.300 -0.064 0.000 0.893 538 V CB 2.030 33.827 31.823 -0.042 0.000 0.999 538 V HN 0.937 nan 8.190 nan 0.000 0.426 539 T N 5.783 120.354 114.554 0.028 0.000 2.772 539 T HA 0.562 4.912 4.350 0.000 0.000 0.288 539 T C -0.718 174.001 174.700 0.030 0.000 0.994 539 T CA -0.195 61.959 62.100 0.091 0.000 0.951 539 T CB 1.079 70.023 68.868 0.127 0.000 0.933 539 T HN 0.389 nan 8.240 nan 0.000 0.447 540 L N 5.468 126.710 121.223 0.032 0.000 2.298 540 L HA 0.577 4.917 4.340 0.000 0.000 0.284 540 L C -0.639 176.243 176.870 0.020 0.000 1.013 540 L CA -0.607 54.236 54.840 0.006 0.000 0.824 540 L CB 0.503 42.555 42.059 -0.012 0.000 1.221 540 L HN 0.622 nan 8.230 nan 0.000 0.418 541 I N 4.553 125.132 120.570 0.015 0.000 2.452 541 I HA 0.185 4.355 4.170 0.000 0.000 0.287 541 I C 0.175 176.310 176.117 0.031 0.000 1.079 541 I CA -0.017 61.300 61.300 0.029 0.000 1.387 541 I CB 0.790 38.805 38.000 0.025 0.000 1.404 541 I HN 0.696 nan 8.210 nan 0.000 0.522 542 T N 2.405 116.998 114.554 0.065 0.000 3.060 542 T HA 0.688 5.038 4.350 0.000 0.000 0.367 542 T C 0.033 174.813 174.700 0.134 0.000 1.229 542 T CA -0.640 61.524 62.100 0.107 0.000 1.104 542 T CB 1.139 70.111 68.868 0.174 0.000 1.083 542 T HN 0.775 nan 8.240 nan 0.000 0.524 543 G N 1.276 110.136 108.800 0.101 0.000 3.265 543 G HA2 0.389 4.349 3.960 0.000 0.000 0.171 543 G HA3 0.389 4.349 3.960 0.000 0.000 0.171 543 G C 0.752 175.698 174.900 0.077 0.000 1.110 543 G CA -0.158 44.992 45.100 0.085 0.000 0.855 543 G HN 0.312 nan 8.290 nan 0.000 0.658 544 T N 0.414 115.000 114.554 0.054 0.000 2.803 544 T HA 0.169 4.519 4.350 0.000 0.000 0.269 544 T C 1.033 175.761 174.700 0.047 0.000 1.052 544 T CA 1.783 63.911 62.100 0.047 0.000 1.136 544 T CB -0.400 68.491 68.868 0.038 0.000 0.864 544 T HN 0.762 nan 8.240 nan 0.000 0.467 545 G N -0.645 108.178 108.800 0.039 0.000 2.730 545 G HA2 0.683 4.643 3.960 0.000 0.000 0.289 545 G HA3 0.683 4.643 3.960 0.000 0.000 0.289 545 G C -1.514 173.391 174.900 0.009 0.000 1.341 545 G CA -0.851 44.263 45.100 0.022 0.000 0.932 545 G HN 0.256 nan 8.290 nan 0.000 0.481 546 I N 0.081 120.631 120.570 -0.033 0.000 2.474 546 I HA 0.753 4.923 4.170 0.000 0.000 0.294 546 I C 0.593 176.654 176.117 -0.092 0.000 1.005 546 I CA -0.131 61.136 61.300 -0.055 0.000 1.113 546 I CB 2.327 40.283 38.000 -0.074 0.000 1.289 546 I HN 0.848 nan 8.210 nan 0.000 0.436 547 G N 2.684 111.447 108.800 -0.062 0.000 2.489 547 G HA2 0.770 4.730 3.960 0.000 0.000 0.305 547 G HA3 0.770 4.730 3.960 0.000 0.000 0.305 547 G C -1.121 173.759 174.900 -0.034 0.000 1.311 547 G CA -0.073 44.991 45.100 -0.059 0.000 0.813 547 G HN 0.966 nan 8.290 nan 0.000 0.480 548 G N -2.260 106.525 108.800 -0.026 0.000 2.325 548 G HA2 0.756 4.716 3.960 0.000 0.000 0.295 548 G HA3 0.756 4.716 3.960 0.000 0.000 0.295 548 G C -0.658 174.222 174.900 -0.034 0.000 1.274 548 G CA 0.423 45.510 45.100 -0.022 0.000 0.857 548 G HN 1.927 nan 8.290 nan 0.000 0.499 549 G N -1.000 107.766 108.800 -0.057 0.000 2.706 549 G HA2 0.640 4.600 3.960 0.000 0.000 0.297 549 G HA3 0.640 4.600 3.960 0.000 0.000 0.297 549 G C -1.424 173.376 174.900 -0.166 0.000 1.403 549 G CA -0.611 44.429 45.100 -0.101 0.000 0.954 549 G HN 0.652 nan 8.290 nan 0.000 0.500 550 I N 2.075 122.529 120.570 -0.193 0.000 2.378 550 I HA 0.367 4.537 4.170 0.000 0.000 0.291 550 I C -0.574 175.369 176.117 -0.290 0.000 0.992 550 I CA -0.825 60.338 61.300 -0.229 0.000 1.154 550 I CB 1.915 39.824 38.000 -0.150 0.000 1.315 550 I HN 0.110 nan 8.210 nan 0.000 0.448 551 I N 6.182 126.481 120.570 -0.451 0.000 2.354 551 I HA 0.271 4.441 4.170 0.000 0.000 0.286 551 I C -0.646 175.340 176.117 -0.218 0.000 1.007 551 I CA -0.387 60.664 61.300 -0.416 0.000 1.167 551 I CB 0.993 38.534 38.000 -0.764 0.000 1.320 551 I HN 0.579 nan 8.210 nan 0.000 0.458 552 H N 6.294 125.246 119.070 -0.196 0.000 2.609 552 H HA 0.331 4.887 4.556 0.000 0.000 0.344 552 H C -0.487 174.777 175.328 -0.108 0.000 1.040 552 H CA -0.137 55.826 56.048 -0.141 0.000 1.216 552 H CB 1.120 30.820 29.762 -0.104 0.000 1.529 552 H HN 0.515 nan 8.280 nan 0.000 0.519 553 Q N 5.422 124.840 119.800 -0.635 0.000 2.463 553 Q HA -0.255 4.086 4.340 0.000 0.000 0.299 553 Q C -0.480 175.440 176.000 -0.134 0.000 1.353 553 Q CA 0.982 56.534 55.803 -0.419 0.000 0.828 553 Q CB -1.657 26.908 28.738 -0.287 0.000 1.157 553 Q HN 1.056 nan 8.270 nan 0.000 0.436 554 H N -2.930 116.100 119.070 -0.067 0.000 2.921 554 H HA -0.153 4.403 4.556 0.000 0.000 0.281 554 H C -0.021 175.296 175.328 -0.017 0.000 1.165 554 H CA 1.597 57.640 56.048 -0.008 0.000 1.151 554 H CB -0.878 28.879 29.762 -0.009 0.000 1.311 554 H HN 0.514 nan 8.280 nan 0.000 0.361 555 E N 0.181 120.394 120.200 0.023 0.000 2.383 555 E HA 0.437 4.787 4.350 0.000 0.000 0.275 555 E C 0.364 176.937 176.600 -0.045 0.000 0.918 555 E CA -0.994 55.418 56.400 0.020 0.000 0.764 555 E CB 2.414 32.146 29.700 0.053 0.000 1.252 555 E HN 0.034 nan 8.360 nan 0.000 0.449 556 L N 1.918 123.101 121.223 -0.068 0.000 2.426 556 L HA 0.316 4.656 4.340 0.000 0.000 0.271 556 L C 0.382 177.122 176.870 -0.216 0.000 1.169 556 L CA -0.220 54.491 54.840 -0.216 0.000 0.836 556 L CB 0.322 42.142 42.059 -0.399 0.000 1.112 556 L HN 0.341 nan 8.230 nan 0.000 0.465 557 I N 2.744 123.180 120.570 -0.225 0.000 2.312 557 I HA 0.079 4.249 4.170 0.000 0.000 0.291 557 I C 0.371 176.354 176.117 -0.224 0.000 1.031 557 I CA -0.176 61.040 61.300 -0.139 0.000 1.293 557 I CB 1.073 39.018 38.000 -0.092 0.000 1.403 557 I HN 0.685 nan 8.210 nan 0.000 0.484 558 H N 4.045 123.147 119.070 0.054 0.000 2.506 558 H HA 0.316 4.872 4.556 0.000 0.000 0.289 558 H C 1.046 176.407 175.328 0.055 0.000 1.009 558 H CA 0.762 56.874 56.048 0.106 0.000 1.303 558 H CB 0.570 30.463 29.762 0.217 0.000 1.453 558 H HN 0.817 nan 8.280 nan 0.000 0.526 559 G N -0.681 108.171 108.800 0.087 0.000 2.661 559 G HA2 -0.055 3.905 3.960 0.000 0.000 0.685 559 G HA3 -0.055 3.905 3.960 0.000 0.000 0.685 559 G C 1.091 175.883 174.900 -0.180 0.000 1.298 559 G CA 0.041 45.120 45.100 -0.034 0.000 0.855 559 G HN 0.524 nan 8.290 nan 0.000 0.560 560 S N -0.769 114.828 115.700 -0.172 0.000 2.351 560 S HA 0.306 4.776 4.470 0.000 0.000 0.220 560 S C 2.435 176.790 174.600 -0.409 0.000 1.035 560 S CA 3.276 61.336 58.200 -0.233 0.000 1.031 560 S CB -0.485 62.635 63.200 -0.133 0.000 0.928 560 S HN 2.519 nan 8.310 nan 0.000 0.433 561 S N -0.874 114.654 115.700 -0.287 0.000 2.583 561 S HA 0.572 5.042 4.470 0.000 0.000 0.239 561 S C 0.530 175.087 174.600 -0.072 0.000 0.966 561 S CA -0.329 57.732 58.200 -0.232 0.000 0.973 561 S CB -0.452 62.724 63.200 -0.041 0.000 0.794 561 S HN 0.660 nan 8.310 nan 0.000 0.463 562 F N -1.547 118.433 119.950 0.050 0.000 3.018 562 F HA -0.233 4.294 4.527 0.000 0.000 0.287 562 F C 0.751 176.596 175.800 0.074 0.000 0.813 562 F CA -0.195 57.851 58.000 0.077 0.000 1.209 562 F CB -2.446 36.587 39.000 0.054 0.000 1.321 562 F HN 0.397 nan 8.300 nan 0.000 0.477 563 C N -0.373 119.020 119.300 0.154 0.000 2.863 563 C HA 0.754 5.214 4.460 0.000 0.000 0.284 563 C C 1.587 176.620 174.990 0.070 0.000 1.426 563 C CA -0.482 58.603 59.018 0.111 0.000 1.782 563 C CB -1.364 26.423 27.740 0.080 0.000 2.554 563 C HN 0.692 nan 8.230 nan 0.000 0.566 564 A N 0.735 123.592 122.820 0.062 0.000 2.409 564 A HA 0.517 4.837 4.320 0.000 0.000 0.246 564 A C 1.312 178.900 177.584 0.006 0.000 1.099 564 A CA 0.734 52.781 52.037 0.016 0.000 0.789 564 A CB -0.312 18.685 19.000 -0.005 0.000 1.053 564 A HN 1.966 nan 8.150 nan 0.000 0.503 565 A N 0.098 122.906 122.820 -0.020 0.000 2.704 565 A HA -0.119 4.201 4.320 0.000 0.000 0.299 565 A C 0.397 177.977 177.584 -0.006 0.000 1.507 565 A CA 1.064 53.084 52.037 -0.029 0.000 0.776 565 A CB -1.684 17.283 19.000 -0.055 0.000 1.027 565 A HN 0.695 nan 8.150 nan 0.000 0.475 566 E N 0.007 120.219 120.200 0.020 0.000 2.346 566 E HA 0.223 4.573 4.350 0.000 0.000 0.317 566 E C 1.284 177.885 176.600 0.003 0.000 1.404 566 E CA -0.154 56.274 56.400 0.047 0.000 1.534 566 E CB -0.248 29.524 29.700 0.121 0.000 1.309 566 E HN 0.787 nan 8.360 nan 0.000 0.499 567 L N -0.675 120.523 121.223 -0.043 0.000 2.201 567 L HA -0.093 4.247 4.340 0.000 0.000 0.212 567 L C 2.113 178.916 176.870 -0.111 0.000 1.105 567 L CA 1.101 55.904 54.840 -0.062 0.000 0.775 567 L CB -0.297 41.726 42.059 -0.061 0.000 0.913 567 L HN 0.336 nan 8.230 nan 0.000 0.440 568 G N -1.547 107.123 108.800 -0.216 0.000 2.559 568 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 568 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 568 G C 0.986 175.638 174.900 -0.412 0.000 1.126 568 G CA 0.195 45.091 45.100 -0.341 0.000 0.778 568 G HN 0.433 nan 8.290 nan 0.000 0.543 569 H N -0.234 118.840 119.070 0.005 0.000 2.469 569 H HA 0.316 4.872 4.556 0.000 0.000 0.286 569 H C 0.332 175.658 175.328 -0.003 0.000 1.106 569 H CA -0.527 55.524 56.048 0.004 0.000 1.055 569 H CB 0.039 29.802 29.762 0.000 0.000 1.618 569 H HN 0.174 nan 8.280 nan 0.000 0.559 570 L N 1.558 122.814 121.223 0.054 0.000 2.410 570 L HA 0.109 4.449 4.340 0.000 0.000 0.273 570 L C 0.267 177.164 176.870 0.046 0.000 1.152 570 L CA -0.329 54.529 54.840 0.030 0.000 0.855 570 L CB 0.950 43.003 42.059 -0.009 0.000 1.129 570 L HN -0.116 nan 8.230 nan 0.000 0.463 571 V N 4.178 124.113 119.914 0.036 0.000 2.439 571 V HA 0.175 4.295 4.120 0.000 0.000 0.282 571 V C 0.531 176.646 176.094 0.034 0.000 1.039 571 V CA -0.428 61.899 62.300 0.045 0.000 0.913 571 V CB 1.581 33.411 31.823 0.011 0.000 0.983 571 V HN 0.635 nan 8.190 nan 0.000 0.460 572 V N 0.994 120.941 119.914 0.054 0.000 2.991 572 V HA 0.630 4.750 4.120 0.000 0.000 0.355 572 V C -0.012 176.103 176.094 0.036 0.000 1.384 572 V CA 0.047 62.348 62.300 0.001 0.000 1.171 572 V CB 0.233 32.000 31.823 -0.093 0.000 1.190 572 V HN 0.762 nan 8.190 nan 0.000 0.540 573 S N -0.013 115.749 115.700 0.103 0.000 2.543 573 S HA 0.601 5.071 4.470 0.000 0.000 0.274 573 S C -0.046 174.639 174.600 0.142 0.000 1.149 573 S CA -0.598 57.689 58.200 0.144 0.000 0.866 573 S CB 1.853 65.214 63.200 0.268 0.000 1.111 573 S HN 0.259 nan 8.310 nan 0.000 0.457 574 L N 2.015 123.318 121.223 0.133 0.000 2.558 574 L HA 0.399 4.739 4.340 0.000 0.000 0.225 574 L C -0.059 176.962 176.870 0.252 0.000 1.128 574 L CA 0.448 55.377 54.840 0.148 0.000 0.868 574 L CB -0.160 41.957 42.059 0.097 0.000 1.006 574 L HN 0.595 nan 8.230 nan 0.000 0.454 575 D N 0.434 120.975 120.400 0.234 0.000 3.285 575 D HA 0.190 4.830 4.640 0.000 0.000 0.273 575 D C 0.310 176.687 176.300 0.128 0.000 1.295 575 D CA 0.031 54.105 54.000 0.124 0.000 0.762 575 D CB 1.276 42.091 40.800 0.025 0.000 1.379 575 D HN 0.105 nan 8.370 nan 0.000 0.612 576 G N 0.888 109.850 108.800 0.270 0.000 2.543 576 G HA2 0.520 4.480 3.960 0.000 0.000 0.267 576 G HA3 0.520 4.480 3.960 0.000 0.000 0.267 576 G C -2.425 172.458 174.900 -0.028 0.000 1.406 576 G CA -0.832 44.355 45.100 0.145 0.000 1.048 576 G HN -0.060 nan 8.290 nan 0.000 0.548 577 P HA 0.151 nan 4.420 nan 0.000 0.269 577 P C -0.579 176.677 177.300 -0.073 0.000 1.209 577 P CA -0.145 62.826 63.100 -0.215 0.000 0.776 577 P CB 0.516 31.957 31.700 -0.431 0.000 0.876 578 D N 0.594 120.973 120.400 -0.035 0.000 2.399 578 D HA 0.103 4.743 4.640 0.000 0.000 0.241 578 D C -0.036 176.271 176.300 0.012 0.000 1.133 578 D CA 0.273 54.287 54.000 0.023 0.000 0.890 578 D CB 0.462 41.267 40.800 0.008 0.000 1.201 578 D HN 0.250 nan 8.370 nan 0.000 0.432 579 C N 0.783 120.107 119.300 0.040 0.000 2.667 579 C HA 0.312 4.772 4.460 0.000 0.000 0.323 579 C C 2.098 177.112 174.990 0.040 0.000 1.214 579 C CA -0.143 58.905 59.018 0.050 0.000 1.721 579 C CB 1.015 28.803 27.740 0.081 0.000 2.275 579 C HN 0.736 nan 8.230 nan 0.000 0.491 580 S N 1.225 116.962 115.700 0.062 0.000 2.419 580 S HA -0.189 4.281 4.470 0.000 0.000 0.235 580 S C 1.693 176.296 174.600 0.005 0.000 1.019 580 S CA 1.879 60.107 58.200 0.045 0.000 0.982 580 S CB -1.098 62.147 63.200 0.075 0.000 0.789 580 S HN 1.226 nan 8.310 nan 0.000 0.490 581 C N 0.063 119.334 119.300 -0.047 0.000 2.456 581 C HA 0.614 5.074 4.460 0.000 0.000 0.279 581 C C 2.277 177.212 174.990 -0.092 0.000 1.427 581 C CA -0.107 58.819 59.018 -0.153 0.000 1.778 581 C CB -1.288 26.186 27.740 -0.443 0.000 1.842 581 C HN 0.989 nan 8.230 nan 0.000 0.531 582 G N 0.147 108.921 108.800 -0.043 0.000 2.307 582 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 582 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 582 G C 0.432 175.337 174.900 0.008 0.000 1.005 582 G CA 0.399 45.491 45.100 -0.014 0.000 0.634 582 G HN 0.851 nan 8.290 nan 0.000 0.496 583 S N 0.345 116.029 115.700 -0.027 0.000 2.632 583 S HA 0.687 5.157 4.470 0.000 0.000 0.267 583 S C 0.108 174.723 174.600 0.025 0.000 1.193 583 S CA 0.643 58.817 58.200 -0.043 0.000 1.003 583 S CB 0.512 63.632 63.200 -0.133 0.000 1.073 583 S HN 1.300 nan 8.310 nan 0.000 0.553 584 H N -3.043 116.031 119.070 0.006 0.000 2.961 584 H HA 0.642 5.198 4.556 0.000 0.000 0.371 584 H C 0.285 175.638 175.328 0.041 0.000 1.190 584 H CA -0.411 55.640 56.048 0.004 0.000 1.138 584 H CB 0.952 30.708 29.762 -0.009 0.000 1.816 584 H HN 0.919 nan 8.280 nan 0.000 0.551 585 G N -0.115 108.778 108.800 0.156 0.000 2.157 585 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 585 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 585 G C 0.058 175.128 174.900 0.284 0.000 0.982 585 G CA -0.153 45.103 45.100 0.260 0.000 0.650 585 G HN 0.840 nan 8.290 nan 0.000 0.527 586 C N 1.092 120.503 119.300 0.184 0.000 2.662 586 C HA 0.424 4.884 4.460 0.000 0.000 0.420 586 C C 2.677 177.824 174.990 0.260 0.000 1.314 586 C CA 0.078 59.212 59.018 0.193 0.000 1.963 586 C CB -0.368 27.500 27.740 0.213 0.000 2.686 586 C HN 0.601 nan 8.230 nan 0.000 0.609 587 I N 0.650 121.319 120.570 0.166 0.000 2.335 587 I HA -0.166 4.004 4.170 0.000 0.000 0.251 587 I C 2.186 178.370 176.117 0.111 0.000 1.129 587 I CA 1.790 63.169 61.300 0.133 0.000 1.402 587 I CB -0.576 37.417 38.000 -0.012 0.000 1.069 587 I HN 0.851 nan 8.210 nan 0.000 0.424 588 E N 1.736 121.961 120.200 0.041 0.000 2.077 588 E HA -0.215 4.135 4.350 0.000 0.000 0.193 588 E C 2.329 178.969 176.600 0.067 0.000 0.989 588 E CA 1.339 57.748 56.400 0.016 0.000 0.800 588 E CB -0.138 29.523 29.700 -0.065 0.000 0.746 588 E HN 0.649 nan 8.360 nan 0.000 0.452 589 A N -0.346 122.521 122.820 0.078 0.000 2.024 589 A HA -0.177 4.143 4.320 0.000 0.000 0.220 589 A C 1.554 179.095 177.584 -0.071 0.000 1.164 589 A CA 1.296 53.329 52.037 -0.007 0.000 0.643 589 A CB -0.506 18.457 19.000 -0.061 0.000 0.806 589 A HN 0.391 nan 8.150 nan 0.000 0.451 590 Y N -1.442 118.880 120.300 0.036 0.000 2.239 590 Y HA 0.308 4.858 4.550 0.000 0.000 0.293 590 Y C 2.641 178.575 175.900 0.057 0.000 1.126 590 Y CA 0.965 59.089 58.100 0.041 0.000 1.128 590 Y CB -0.166 38.308 38.460 0.024 0.000 1.066 590 Y HN 0.220 nan 8.280 nan 0.000 0.516 591 A N -0.272 122.673 122.820 0.209 0.000 2.348 591 A HA 0.177 4.497 4.320 0.000 0.000 0.224 591 A C 1.057 178.753 177.584 0.185 0.000 1.227 591 A CA 0.265 52.397 52.037 0.157 0.000 0.885 591 A CB -0.774 18.112 19.000 -0.190 0.000 0.933 591 A HN 0.304 nan 8.150 nan 0.000 0.506 592 S N -0.856 114.916 115.700 0.121 0.000 2.576 592 S HA 0.350 4.820 4.470 0.000 0.000 0.272 592 S C 1.382 176.055 174.600 0.122 0.000 1.352 592 S CA 0.111 58.374 58.200 0.105 0.000 1.021 592 S CB 1.007 64.244 63.200 0.061 0.000 0.887 592 S HN 0.582 nan 8.310 nan 0.000 0.542 593 G N 0.921 109.781 108.800 0.100 0.000 2.448 593 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 593 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 593 G C 1.293 176.226 174.900 0.054 0.000 1.127 593 G CA 0.682 45.825 45.100 0.071 0.000 0.766 593 G HN 0.611 nan 8.290 nan 0.000 0.552 594 M N 0.966 120.597 119.600 0.052 0.000 2.156 594 M HA 0.131 4.611 4.480 0.000 0.000 0.264 594 M C 3.057 179.382 176.300 0.042 0.000 1.067 594 M CA 1.181 56.507 55.300 0.042 0.000 1.131 594 M CB -1.206 31.417 32.600 0.039 0.000 1.368 594 M HN 0.296 nan 8.290 nan 0.000 0.416 595 A N 1.034 123.885 122.820 0.051 0.000 1.859 595 A HA -0.174 4.146 4.320 0.000 0.000 0.217 595 A C 2.286 179.902 177.584 0.054 0.000 1.198 595 A CA 1.620 53.687 52.037 0.049 0.000 0.629 595 A CB -1.140 17.901 19.000 0.068 0.000 0.830 595 A HN 0.472 nan 8.150 nan 0.000 0.446 596 L N -0.811 120.455 121.223 0.072 0.000 2.083 596 L HA -0.252 4.088 4.340 0.000 0.000 0.209 596 L C 2.946 179.837 176.870 0.035 0.000 1.083 596 L CA 1.827 56.702 54.840 0.057 0.000 0.752 596 L CB -0.570 41.517 42.059 0.047 0.000 0.899 596 L HN 0.648 nan 8.230 nan 0.000 0.433 597 Q N 0.545 120.366 119.800 0.034 0.000 2.079 597 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 597 Q C 2.339 178.353 176.000 0.024 0.000 0.974 597 Q CA 1.460 57.279 55.803 0.027 0.000 0.840 597 Q CB 0.084 28.839 28.738 0.028 0.000 0.898 597 Q HN 0.413 nan 8.270 nan 0.000 0.430 598 R N 0.182 120.697 120.500 0.025 0.000 2.096 598 R HA -0.149 4.191 4.340 0.000 0.000 0.240 598 R C 2.273 178.586 176.300 0.022 0.000 1.139 598 R CA 1.687 57.799 56.100 0.020 0.000 0.952 598 R CB -0.148 30.161 30.300 0.015 0.000 0.854 598 R HN 0.302 nan 8.270 nan 0.000 0.436 599 E N 0.356 120.572 120.200 0.026 0.000 2.153 599 E HA -0.147 4.203 4.350 0.000 0.000 0.194 599 E C 1.980 178.599 176.600 0.032 0.000 0.988 599 E CA 1.270 57.688 56.400 0.030 0.000 0.811 599 E CB -0.165 29.558 29.700 0.040 0.000 0.746 599 E HN 0.395 nan 8.360 nan 0.000 0.466 600 A N 1.710 124.546 122.820 0.027 0.000 1.898 600 A HA -0.178 4.142 4.320 0.000 0.000 0.216 600 A C 2.445 180.051 177.584 0.037 0.000 1.181 600 A CA 2.642 54.691 52.037 0.020 0.000 0.620 600 A CB -0.632 18.371 19.000 0.005 0.000 0.819 600 A HN 0.306 nan 8.150 nan 0.000 0.442 601 K N -0.609 119.814 120.400 0.039 0.000 2.002 601 K HA -0.088 4.232 4.320 0.000 0.000 0.209 601 K C 2.442 179.078 176.600 0.061 0.000 1.048 601 K CA 2.694 59.015 56.287 0.058 0.000 0.930 601 K CB -1.621 30.899 32.500 0.034 0.000 0.714 601 K HN 0.761 nan 8.250 nan 0.000 0.438 602 K N 1.122 121.546 120.400 0.039 0.000 2.000 602 K HA -0.086 4.234 4.320 0.000 0.000 0.218 602 K C 2.457 179.080 176.600 0.038 0.000 1.053 602 K CA 1.904 58.208 56.287 0.029 0.000 0.946 602 K CB -1.275 31.238 32.500 0.023 0.000 0.723 602 K HN 0.441 nan 8.250 nan 0.000 0.446 603 L N -0.627 120.627 121.223 0.051 0.000 2.012 603 L HA -0.207 4.133 4.340 0.000 0.000 0.210 603 L C 2.930 179.855 176.870 0.092 0.000 1.073 603 L CA 1.904 56.780 54.840 0.060 0.000 0.748 603 L CB -0.434 41.660 42.059 0.058 0.000 0.891 603 L HN 0.664 nan 8.230 nan 0.000 0.431 604 H N 0.034 119.095 119.070 -0.015 0.000 2.457 604 H HA -0.138 4.418 4.556 0.000 0.000 0.294 604 H C 1.845 177.161 175.328 -0.021 0.000 1.064 604 H CA 1.253 57.287 56.048 -0.024 0.000 1.330 604 H CB -0.052 29.685 29.762 -0.043 0.000 1.395 604 H HN 0.286 nan 8.280 nan 0.000 0.541 605 D N 0.008 120.384 120.400 -0.039 0.000 2.117 605 D HA -0.116 4.524 4.640 0.000 0.000 0.198 605 D C 1.973 178.224 176.300 -0.081 0.000 0.982 605 D CA 1.587 55.534 54.000 -0.089 0.000 0.828 605 D CB -0.208 40.571 40.800 -0.035 0.000 0.967 605 D HN 0.774 nan 8.370 nan 0.000 0.464 606 E N 1.083 121.260 120.200 -0.038 0.000 2.502 606 E HA -0.039 4.311 4.350 0.000 0.000 0.194 606 E C 0.318 176.901 176.600 -0.028 0.000 1.062 606 E CA 0.439 56.823 56.400 -0.027 0.000 0.867 606 E CB -0.603 29.093 29.700 -0.005 0.000 0.888 606 E HN 0.150 nan 8.360 nan 0.000 0.510 607 D N -4.022 116.348 120.400 -0.049 0.000 3.012 607 D HA -0.186 4.454 4.640 0.000 0.000 0.222 607 D C 0.804 177.124 176.300 0.033 0.000 1.167 607 D CA 1.126 55.109 54.000 -0.029 0.000 0.854 607 D CB -2.213 38.558 40.800 -0.047 0.000 1.107 607 D HN 0.956 nan 8.370 nan 0.000 0.421 608 L N -1.347 119.904 121.223 0.046 0.000 2.965 608 L HA 0.785 5.125 4.340 0.000 0.000 0.254 608 L C 2.263 179.168 176.870 0.059 0.000 1.220 608 L CA 0.802 55.669 54.840 0.045 0.000 1.023 608 L CB -0.590 41.487 42.059 0.029 0.000 1.355 608 L HN 0.333 nan 8.230 nan 0.000 0.545 609 L N -2.013 119.267 121.223 0.095 0.000 2.467 609 L HA 0.813 5.153 4.340 0.000 0.000 0.213 609 L C 1.525 178.424 176.870 0.048 0.000 1.053 609 L CA 1.081 55.964 54.840 0.072 0.000 0.847 609 L CB -0.844 41.261 42.059 0.076 0.000 1.075 609 L HN 0.976 nan 8.230 nan 0.000 0.479 610 L N 1.355 122.624 121.223 0.077 0.000 2.416 610 L HA 0.687 5.027 4.340 0.000 0.000 0.272 610 L C 0.321 177.214 176.870 0.038 0.000 1.161 610 L CA -0.048 54.818 54.840 0.044 0.000 0.845 610 L CB -0.208 41.896 42.059 0.075 0.000 1.119 610 L HN 1.273 nan 8.230 nan 0.000 0.464 611 V N 0.135 120.065 119.914 0.026 0.000 3.049 611 V HA 0.583 4.703 4.120 0.000 0.000 0.309 611 V C -0.043 176.061 176.094 0.016 0.000 1.148 611 V CA -1.098 61.215 62.300 0.021 0.000 0.990 611 V CB 1.453 33.286 31.823 0.017 0.000 1.039 611 V HN 1.102 nan 8.190 nan 0.000 0.430 612 E N 1.546 121.755 120.200 0.014 0.000 3.288 612 E HA 0.227 4.577 4.350 0.000 0.000 0.237 612 E C 1.100 177.705 176.600 0.009 0.000 0.958 612 E CA 1.678 58.084 56.400 0.011 0.000 0.947 612 E CB -0.608 29.097 29.700 0.008 0.000 0.896 612 E HN 1.827 nan 8.360 nan 0.000 0.566 613 G N 3.451 112.256 108.800 0.009 0.000 2.234 613 G HA2 -0.137 3.823 3.960 0.000 0.000 0.153 613 G HA3 -0.137 3.823 3.960 0.000 0.000 0.153 613 G C -0.112 174.793 174.900 0.008 0.000 1.013 613 G CA 0.027 45.130 45.100 0.006 0.000 0.712 613 G HN 0.569 nan 8.290 nan 0.000 0.491 614 M N -2.093 117.516 119.600 0.014 0.000 2.813 614 M HA 0.869 5.349 4.480 0.000 0.000 0.270 614 M C -0.365 175.950 176.300 0.024 0.000 1.267 614 M CA -0.198 55.115 55.300 0.022 0.000 0.822 614 M CB 1.393 34.013 32.600 0.034 0.000 1.671 614 M HN 1.198 nan 8.290 nan 0.000 0.468 622 V N 1.017 120.816 119.914 -0.193 0.000 3.178 622 V HA 0.660 4.780 4.120 0.000 0.000 0.306 622 V C 1.014 177.048 176.094 -0.099 0.000 1.107 622 V CA 1.210 63.328 62.300 -0.303 0.000 1.195 622 V CB 0.786 32.489 31.823 -0.200 0.000 0.993 622 V HN 2.197 nan 8.190 nan 0.000 0.493 623 G N 0.323 109.125 108.800 0.005 0.000 2.441 623 G HA2 0.648 4.608 3.960 0.000 0.000 0.294 623 G HA3 0.648 4.608 3.960 0.000 0.000 0.294 623 G C 0.403 175.370 174.900 0.111 0.000 1.393 623 G CA 0.219 45.380 45.100 0.101 0.000 0.796 623 G HN 1.816 nan 8.290 nan 0.000 0.494 624 A N -0.699 122.146 122.820 0.041 0.000 1.884 624 A HA 0.185 4.505 4.320 0.000 0.000 0.219 624 A C 3.114 180.657 177.584 -0.068 0.000 1.197 624 A CA 4.134 56.157 52.037 -0.024 0.000 0.637 624 A CB -1.265 17.707 19.000 -0.046 0.000 0.827 624 A HN 2.206 nan 8.150 nan 0.000 0.450 625 L N -1.243 119.932 121.223 -0.080 0.000 2.079 625 L HA -0.205 4.135 4.340 0.000 0.000 0.210 625 L C 2.490 179.239 176.870 -0.202 0.000 1.081 625 L CA 3.214 57.950 54.840 -0.173 0.000 0.752 625 L CB -2.230 39.698 42.059 -0.218 0.000 0.896 625 L HN 0.750 nan 8.230 nan 0.000 0.433 626 H N -1.275 117.743 119.070 -0.086 0.000 2.326 626 H HA -0.049 4.507 4.556 0.000 0.000 0.301 626 H C 2.096 177.375 175.328 -0.082 0.000 1.081 626 H CA 1.529 57.526 56.048 -0.085 0.000 1.334 626 H CB -0.114 29.586 29.762 -0.103 0.000 1.385 626 H HN 0.441 nan 8.280 nan 0.000 0.504 627 L N 0.590 121.841 121.223 0.046 0.000 2.043 627 L HA -0.185 4.155 4.340 0.000 0.000 0.212 627 L C 1.959 178.804 176.870 -0.040 0.000 1.075 627 L CA 1.512 56.349 54.840 -0.004 0.000 0.752 627 L CB -0.484 41.566 42.059 -0.016 0.000 0.891 627 L HN 0.329 nan 8.230 nan 0.000 0.432 628 I N -1.316 119.196 120.570 -0.097 0.000 2.252 628 I HA -0.310 3.860 4.170 0.000 0.000 0.245 628 I C 2.537 178.619 176.117 -0.058 0.000 1.102 628 I CA 1.523 62.754 61.300 -0.116 0.000 1.385 628 I CB -0.332 37.545 38.000 -0.205 0.000 1.064 628 I HN 0.462 nan 8.210 nan 0.000 0.414 629 Q N 1.157 120.919 119.800 -0.063 0.000 2.050 629 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 629 Q C 2.352 178.341 176.000 -0.017 0.000 0.980 629 Q CA 1.967 57.743 55.803 -0.044 0.000 0.840 629 Q CB -0.107 28.595 28.738 -0.061 0.000 0.898 629 Q HN 0.513 nan 8.270 nan 0.000 0.424 630 A N 0.966 123.783 122.820 -0.004 0.000 1.917 630 A HA -0.213 4.107 4.320 0.000 0.000 0.219 630 A C 2.278 179.865 177.584 0.005 0.000 1.182 630 A CA 1.967 54.008 52.037 0.006 0.000 0.633 630 A CB -1.142 17.866 19.000 0.013 0.000 0.819 630 A HN 0.593 nan 8.150 nan 0.000 0.448 631 A N -0.464 122.358 122.820 0.003 0.000 1.841 631 A HA -0.021 4.299 4.320 0.000 0.000 0.216 631 A C 2.451 180.038 177.584 0.006 0.000 1.199 631 A CA 3.545 55.588 52.037 0.010 0.000 0.621 631 A CB -1.285 17.726 19.000 0.018 0.000 0.835 631 A HN 0.867 nan 8.150 nan 0.000 0.445 632 K N -1.079 119.321 120.400 -0.000 0.000 2.059 632 K HA 0.011 4.331 4.320 0.000 0.000 0.212 632 K C 2.020 178.616 176.600 -0.007 0.000 1.050 632 K CA 2.570 58.853 56.287 -0.006 0.000 0.927 632 K CB -2.083 30.409 32.500 -0.013 0.000 0.714 632 K HN 1.382 nan 8.250 nan 0.000 0.447 633 L N -0.445 120.775 121.223 -0.006 0.000 2.715 633 L HA 0.612 4.952 4.340 0.000 0.000 0.238 633 L C 1.985 178.856 176.870 0.002 0.000 1.212 633 L CA 1.110 55.948 54.840 -0.003 0.000 1.017 633 L CB -1.464 40.593 42.059 -0.003 0.000 1.269 633 L HN 1.298 nan 8.230 nan 0.000 0.452 634 G N -1.288 107.514 108.800 0.003 0.000 2.231 634 G HA2 -0.222 3.739 3.960 0.000 0.000 0.206 634 G HA3 -0.222 3.739 3.960 0.000 0.000 0.206 634 G C 0.420 175.326 174.900 0.011 0.000 0.996 634 G CA 0.090 45.194 45.100 0.006 0.000 0.645 634 G HN 0.723 nan 8.290 nan 0.000 0.498 635 N N 1.319 120.026 118.700 0.013 0.000 2.452 635 N HA 0.478 5.218 4.740 0.000 0.000 0.266 635 N C 1.492 177.015 175.510 0.020 0.000 1.175 635 N CA 0.777 53.838 53.050 0.017 0.000 0.945 635 N CB 1.248 39.746 38.487 0.019 0.000 1.063 635 N HN 0.459 nan 8.380 nan 0.000 0.472 636 A N 4.601 127.434 122.820 0.021 0.000 1.929 636 A HA -0.087 4.233 4.320 0.000 0.000 0.216 636 A C 2.235 179.836 177.584 0.029 0.000 1.176 636 A CA 1.899 53.950 52.037 0.023 0.000 0.628 636 A CB -0.642 18.370 19.000 0.021 0.000 0.816 636 A HN 0.763 nan 8.150 nan 0.000 0.444 637 K N -0.260 120.157 120.400 0.029 0.000 2.057 637 K HA 0.204 4.524 4.320 0.000 0.000 0.206 637 K C 2.372 178.994 176.600 0.038 0.000 1.050 637 K CA 1.838 58.145 56.287 0.033 0.000 0.935 637 K CB -1.400 31.119 32.500 0.031 0.000 0.715 637 K HN 0.822 nan 8.250 nan 0.000 0.439 638 A N 1.185 124.026 122.820 0.034 0.000 1.851 638 A HA -0.284 4.036 4.320 0.000 0.000 0.216 638 A C 2.449 180.059 177.584 0.043 0.000 1.195 638 A CA 2.052 54.110 52.037 0.034 0.000 0.622 638 A CB -0.631 18.383 19.000 0.024 0.000 0.831 638 A HN 0.690 nan 8.150 nan 0.000 0.444 639 Q N -0.694 119.131 119.800 0.041 0.000 2.112 639 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 639 Q C 2.474 178.510 176.000 0.060 0.000 0.987 639 Q CA 1.871 57.704 55.803 0.050 0.000 0.858 639 Q CB -0.296 28.464 28.738 0.037 0.000 0.905 639 Q HN 0.685 nan 8.270 nan 0.000 0.420 640 S N 0.241 115.974 115.700 0.054 0.000 2.356 640 S HA -0.139 4.331 4.470 0.000 0.000 0.223 640 S C 1.881 176.527 174.600 0.076 0.000 1.032 640 S CA 0.966 59.201 58.200 0.059 0.000 1.005 640 S CB -0.208 63.021 63.200 0.049 0.000 0.867 640 S HN 0.331 nan 8.310 nan 0.000 0.449 641 I N 1.213 121.829 120.570 0.077 0.000 2.208 641 I HA -0.198 3.972 4.170 0.000 0.000 0.245 641 I C 2.201 178.394 176.117 0.126 0.000 1.097 641 I CA 1.134 62.492 61.300 0.096 0.000 1.363 641 I CB -0.313 37.733 38.000 0.077 0.000 1.051 641 I HN 0.326 nan 8.210 nan 0.000 0.413 642 L N -0.110 121.185 121.223 0.120 0.000 2.056 642 L HA -0.178 4.162 4.340 0.000 0.000 0.207 642 L C 2.757 179.739 176.870 0.186 0.000 1.078 642 L CA 1.144 56.086 54.840 0.170 0.000 0.749 642 L CB -0.565 41.588 42.059 0.158 0.000 0.901 642 L HN 0.167 nan 8.230 nan 0.000 0.433 643 R N -0.347 120.231 120.500 0.130 0.000 2.091 643 R HA -0.174 4.166 4.340 0.000 0.000 0.238 643 R C 2.226 178.584 176.300 0.096 0.000 1.136 643 R CA 2.098 58.261 56.100 0.105 0.000 0.959 643 R CB -0.242 30.102 30.300 0.073 0.000 0.856 643 R HN 0.293 nan 8.270 nan 0.000 0.437 644 T N 0.404 115.020 114.554 0.103 0.000 2.737 644 T HA -0.080 4.270 4.350 0.000 0.000 0.265 644 T C 1.763 176.512 174.700 0.081 0.000 1.038 644 T CA 1.237 63.388 62.100 0.086 0.000 1.144 644 T CB -0.269 68.685 68.868 0.143 0.000 0.866 644 T HN 0.441 nan 8.240 nan 0.000 0.434 645 A N 1.600 124.532 122.820 0.185 0.000 1.851 645 A HA 0.031 4.351 4.320 0.000 0.000 0.216 645 A C 2.655 180.321 177.584 0.136 0.000 1.195 645 A CA 2.064 54.239 52.037 0.230 0.000 0.622 645 A CB -1.516 17.693 19.000 0.348 0.000 0.831 645 A HN 0.507 nan 8.150 nan 0.000 0.444 646 G N -1.512 107.445 108.800 0.262 0.000 2.442 646 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 646 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 646 G C 1.557 176.462 174.900 0.008 0.000 1.141 646 G CA 1.759 46.978 45.100 0.199 0.000 0.763 646 G HN 0.462 nan 8.290 nan 0.000 0.554 647 T N 1.613 116.161 114.554 -0.010 0.000 2.701 647 T HA 0.046 4.396 4.350 0.000 0.000 0.263 647 T C 2.869 177.473 174.700 -0.158 0.000 1.040 647 T CA 1.584 63.642 62.100 -0.070 0.000 1.147 647 T CB -0.540 68.293 68.868 -0.058 0.000 0.865 647 T HN 0.379 nan 8.240 nan 0.000 0.426 648 A N 1.412 124.072 122.820 -0.268 0.000 1.903 648 A HA -0.143 4.177 4.320 0.000 0.000 0.219 648 A C 2.263 179.692 177.584 -0.259 0.000 1.191 648 A CA 1.799 53.577 52.037 -0.432 0.000 0.638 648 A CB -1.019 17.460 19.000 -0.868 0.000 0.823 648 A HN 0.403 nan 8.150 nan 0.000 0.451 649 L N -0.123 120.963 121.223 -0.227 0.000 1.994 649 L HA -0.030 4.311 4.340 0.000 0.000 0.208 649 L C 2.518 179.282 176.870 -0.177 0.000 1.071 649 L CA 2.500 57.199 54.840 -0.235 0.000 0.745 649 L CB -1.190 40.618 42.059 -0.419 0.000 0.892 649 L HN 0.325 nan 8.230 nan 0.000 0.431 650 G N -0.525 108.185 108.800 -0.149 0.000 2.442 650 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 650 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 650 G C 1.616 176.447 174.900 -0.115 0.000 1.141 650 G CA 1.161 46.193 45.100 -0.112 0.000 0.763 650 G HN 0.442 nan 8.290 nan 0.000 0.554 651 L N 0.658 121.809 121.223 -0.121 0.000 2.141 651 L HA 0.028 4.368 4.340 0.000 0.000 0.209 651 L C 3.133 179.940 176.870 -0.105 0.000 1.094 651 L CA 0.822 55.597 54.840 -0.108 0.000 0.763 651 L CB -0.582 41.410 42.059 -0.112 0.000 0.908 651 L HN 0.338 nan 8.230 nan 0.000 0.437 652 G N -0.298 108.435 108.800 -0.112 0.000 2.404 652 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 652 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 652 G C 1.601 176.441 174.900 -0.100 0.000 1.174 652 G CA 0.791 45.834 45.100 -0.094 0.000 0.780 652 G HN 0.158 nan 8.290 nan 0.000 0.537 653 V N 0.556 120.403 119.914 -0.111 0.000 2.332 653 V HA -0.194 3.926 4.120 0.000 0.000 0.248 653 V C 3.046 179.052 176.094 -0.147 0.000 1.055 653 V CA 1.547 63.781 62.300 -0.110 0.000 1.038 653 V CB -0.468 31.296 31.823 -0.099 0.000 0.651 653 V HN 0.238 nan 8.190 nan 0.000 0.450 654 V N 0.480 120.289 119.914 -0.175 0.000 2.287 654 V HA -0.282 3.838 4.120 0.000 0.000 0.248 654 V C 2.362 178.249 176.094 -0.346 0.000 1.053 654 V CA 2.234 64.356 62.300 -0.297 0.000 1.027 654 V CB -0.835 30.849 31.823 -0.231 0.000 0.646 654 V HN 0.597 nan 8.190 nan 0.000 0.447 655 N N 0.023 118.623 118.700 -0.166 0.000 2.104 655 N HA -0.148 4.592 4.740 0.000 0.000 0.190 655 N C 1.787 177.249 175.510 -0.081 0.000 1.024 655 N CA 1.835 54.836 53.050 -0.080 0.000 0.853 655 N CB -0.251 38.211 38.487 -0.041 0.000 1.008 655 N HN 0.455 nan 8.380 nan 0.000 0.424 656 I N 1.388 121.898 120.570 -0.099 0.000 2.179 656 I HA -0.244 3.926 4.170 0.000 0.000 0.242 656 I C 2.236 178.302 176.117 -0.084 0.000 1.088 656 I CA 0.789 62.042 61.300 -0.079 0.000 1.357 656 I CB -0.317 37.638 38.000 -0.074 0.000 1.051 656 I HN 0.065 nan 8.210 nan 0.000 0.409 657 L N -0.047 121.092 121.223 -0.140 0.000 2.043 657 L HA -0.280 4.060 4.340 0.000 0.000 0.212 657 L C 2.383 179.224 176.870 -0.047 0.000 1.075 657 L CA 1.893 56.655 54.840 -0.130 0.000 0.752 657 L CB -1.182 40.746 42.059 -0.218 0.000 0.891 657 L HN 0.410 nan 8.230 nan 0.000 0.432 658 H N -1.585 117.468 119.070 -0.028 0.000 2.547 658 H HA -0.037 4.519 4.556 0.000 0.000 0.272 658 H C 2.010 177.318 175.328 -0.034 0.000 0.989 658 H CA 0.789 56.820 56.048 -0.028 0.000 1.214 658 H CB 0.283 30.029 29.762 -0.026 0.000 1.389 658 H HN 0.300 nan 8.280 nan 0.000 0.577 659 T N -0.003 114.586 114.554 0.059 0.000 2.925 659 T HA 0.001 4.351 4.350 0.000 0.000 0.245 659 T C 1.800 176.484 174.700 -0.027 0.000 1.025 659 T CA 0.637 62.740 62.100 0.005 0.000 1.149 659 T CB 0.224 69.080 68.868 -0.020 0.000 0.866 659 T HN 0.175 nan 8.240 nan 0.000 0.437 660 M N 0.817 120.395 119.600 -0.036 0.000 2.567 660 M HA 0.314 4.794 4.480 0.000 0.000 0.261 660 M C 0.606 176.895 176.300 -0.020 0.000 1.180 660 M CA 0.352 55.616 55.300 -0.059 0.000 1.143 660 M CB -1.116 31.445 32.600 -0.066 0.000 1.319 660 M HN 0.216 nan 8.290 nan 0.000 0.490 661 N N 1.671 120.373 118.700 0.003 0.000 2.714 661 N HA -0.088 4.652 4.740 0.000 0.000 0.253 661 N C -2.522 173.004 175.510 0.028 0.000 1.024 661 N CA 0.190 53.253 53.050 0.022 0.000 0.726 661 N CB -0.750 37.756 38.487 0.032 0.000 0.908 661 N HN 0.218 nan 8.380 nan 0.000 0.542 662 P HA 0.123 nan 4.420 nan 0.000 0.274 662 P C 0.607 177.936 177.300 0.049 0.000 1.237 662 P CA -0.083 63.044 63.100 0.045 0.000 0.793 662 P CB 0.829 32.554 31.700 0.041 0.000 0.977 663 S N 1.034 116.774 115.700 0.067 0.000 2.496 663 S HA 0.114 4.584 4.470 0.000 0.000 0.224 663 S C 0.500 175.126 174.600 0.043 0.000 0.996 663 S CA 0.135 58.362 58.200 0.046 0.000 0.927 663 S CB -0.497 62.726 63.200 0.038 0.000 0.774 663 S HN 0.425 nan 8.310 nan 0.000 0.524 664 L N 0.413 121.684 121.223 0.080 0.000 2.545 664 L HA 0.672 5.012 4.340 0.000 0.000 0.258 664 L C -1.881 175.057 176.870 0.112 0.000 0.942 664 L CA -0.595 54.285 54.840 0.067 0.000 0.855 664 L CB 2.210 44.283 42.059 0.023 0.000 1.374 664 L HN -0.048 nan 8.230 nan 0.000 0.411 665 V N 5.586 125.542 119.914 0.069 0.000 2.443 665 V HA 0.518 4.638 4.120 0.000 0.000 0.293 665 V C -0.262 175.872 176.094 0.067 0.000 1.021 665 V CA -0.317 62.027 62.300 0.074 0.000 0.848 665 V CB 1.628 33.466 31.823 0.025 0.000 0.998 665 V HN 0.596 nan 8.190 nan 0.000 0.424 666 I N 5.935 126.568 120.570 0.104 0.000 2.321 666 I HA 0.392 4.562 4.170 0.000 0.000 0.291 666 I C -0.352 175.807 176.117 0.069 0.000 0.998 666 I CA -0.299 61.050 61.300 0.081 0.000 1.227 666 I CB 1.279 39.344 38.000 0.107 0.000 1.368 666 I HN 0.337 nan 8.210 nan 0.000 0.466 667 L N 5.842 127.098 121.223 0.055 0.000 2.275 667 L HA 0.432 4.772 4.340 0.000 0.000 0.288 667 L C 0.183 177.092 176.870 0.066 0.000 1.046 667 L CA -0.110 54.766 54.840 0.060 0.000 0.805 667 L CB 1.407 43.507 42.059 0.069 0.000 1.193 667 L HN 0.566 nan 8.230 nan 0.000 0.426 668 S N 2.293 118.033 115.700 0.067 0.000 2.521 668 S HA 0.933 5.403 4.470 0.000 0.000 0.295 668 S C -0.355 174.286 174.600 0.068 0.000 1.098 668 S CA 0.160 58.399 58.200 0.064 0.000 0.999 668 S CB 1.717 64.954 63.200 0.063 0.000 1.034 668 S HN 1.010 nan 8.310 nan 0.000 0.483 669 G N 1.547 110.385 108.800 0.064 0.000 2.355 669 G HA2 0.001 3.962 3.960 0.000 0.000 0.619 669 G HA3 0.001 3.962 3.960 0.000 0.000 0.619 669 G C 0.450 175.387 174.900 0.062 0.000 1.337 669 G CA -0.084 45.053 45.100 0.062 0.000 0.993 669 G HN 1.705 nan 8.290 nan 0.000 0.599 670 V N -1.583 118.361 119.914 0.049 0.000 2.546 670 V HA -0.066 4.054 4.120 0.000 0.000 0.254 670 V C 2.338 178.454 176.094 0.035 0.000 1.076 670 V CA 2.499 64.819 62.300 0.032 0.000 1.087 670 V CB -0.736 31.097 31.823 0.018 0.000 0.674 670 V HN 0.634 nan 8.190 nan 0.000 0.470 671 L N -0.163 121.106 121.223 0.076 0.000 2.640 671 L HA 0.454 4.795 4.340 0.000 0.000 0.230 671 L C 2.562 179.539 176.870 0.179 0.000 1.123 671 L CA 0.515 55.406 54.840 0.084 0.000 0.900 671 L CB -0.277 41.870 42.059 0.147 0.000 1.146 671 L HN 0.301 nan 8.230 nan 0.000 0.484 672 A N 0.386 123.303 122.820 0.160 0.000 1.858 672 A HA -0.230 4.090 4.320 0.000 0.000 0.216 672 A C 2.663 180.321 177.584 0.123 0.000 1.190 672 A CA 2.163 54.297 52.037 0.163 0.000 0.617 672 A CB -0.939 18.125 19.000 0.107 0.000 0.827 672 A HN 0.439 nan 8.150 nan 0.000 0.443 673 S N -0.624 115.124 115.700 0.080 0.000 2.392 673 S HA -0.325 4.145 4.470 0.000 0.000 0.232 673 S C 1.873 176.501 174.600 0.046 0.000 1.041 673 S CA 2.438 60.670 58.200 0.053 0.000 1.026 673 S CB -0.693 62.529 63.200 0.036 0.000 0.845 673 S HN 0.882 nan 8.310 nan 0.000 0.465 674 H N -0.786 118.248 119.070 -0.059 0.000 2.299 674 H HA -0.016 4.540 4.556 0.000 0.000 0.302 674 H C 1.632 176.908 175.328 -0.086 0.000 1.078 674 H CA 1.843 57.807 56.048 -0.141 0.000 1.323 674 H CB -0.392 29.177 29.762 -0.321 0.000 1.381 674 H HN 0.504 nan 8.280 nan 0.000 0.498 675 Y N -0.244 120.024 120.300 -0.054 0.000 2.509 675 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 675 Y C 2.543 178.400 175.900 -0.072 0.000 1.133 675 Y CA 0.680 58.727 58.100 -0.090 0.000 1.283 675 Y CB -0.413 38.081 38.460 0.057 0.000 1.001 675 Y HN 0.332 nan 8.280 nan 0.000 0.555 676 I N -0.530 120.102 120.570 0.104 0.000 2.208 676 I HA -0.399 3.772 4.170 0.000 0.000 0.245 676 I C 2.571 178.714 176.117 0.042 0.000 1.097 676 I CA 1.766 63.106 61.300 0.067 0.000 1.363 676 I CB -0.095 37.936 38.000 0.051 0.000 1.051 676 I HN 0.270 nan 8.210 nan 0.000 0.413 677 H N 0.561 119.604 119.070 -0.045 0.000 2.321 677 H HA -0.207 4.349 4.556 0.000 0.000 0.300 677 H C 2.153 177.462 175.328 -0.033 0.000 1.087 677 H CA 2.470 58.491 56.048 -0.045 0.000 1.319 677 H CB -0.153 29.571 29.762 -0.064 0.000 1.379 677 H HN 0.470 nan 8.280 nan 0.000 0.501 678 I N -0.345 120.282 120.570 0.094 0.000 2.315 678 I HA -0.212 3.958 4.170 0.000 0.000 0.248 678 I C 1.752 177.857 176.117 -0.020 0.000 1.117 678 I CA 0.864 62.197 61.300 0.055 0.000 1.404 678 I CB -0.085 37.976 38.000 0.101 0.000 1.071 678 I HN 0.219 nan 8.210 nan 0.000 0.419 679 V N 1.393 121.302 119.914 -0.008 0.000 2.287 679 V HA -0.324 3.796 4.120 0.000 0.000 0.248 679 V C 2.434 178.484 176.094 -0.074 0.000 1.053 679 V CA 2.084 64.360 62.300 -0.040 0.000 1.027 679 V CB -0.755 31.053 31.823 -0.025 0.000 0.646 679 V HN 0.408 nan 8.190 nan 0.000 0.447 680 K N -0.254 120.087 120.400 -0.098 0.000 2.103 680 K HA -0.239 4.081 4.320 0.000 0.000 0.207 680 K C 1.807 178.319 176.600 -0.148 0.000 1.048 680 K CA 2.040 58.250 56.287 -0.128 0.000 0.930 680 K CB -0.284 32.117 32.500 -0.165 0.000 0.716 680 K HN 0.527 nan 8.250 nan 0.000 0.444 681 D N -0.036 120.254 120.400 -0.182 0.000 2.103 681 D HA -0.109 4.531 4.640 0.000 0.000 0.199 681 D C 1.842 178.097 176.300 -0.076 0.000 0.978 681 D CA 0.780 54.698 54.000 -0.137 0.000 0.829 681 D CB -0.028 40.696 40.800 -0.128 0.000 0.981 681 D HN -0.129 nan 8.370 nan 0.000 0.464 682 V N 0.953 120.829 119.914 -0.064 0.000 2.324 682 V HA -0.258 3.862 4.120 0.000 0.000 0.250 682 V C 2.306 178.367 176.094 -0.055 0.000 1.060 682 V CA 1.318 63.587 62.300 -0.053 0.000 1.042 682 V CB -0.472 31.315 31.823 -0.059 0.000 0.650 682 V HN 0.253 nan 8.190 nan 0.000 0.450 683 I N -0.505 120.024 120.570 -0.068 0.000 2.142 683 I HA -0.273 3.897 4.170 0.000 0.000 0.240 683 I C 2.769 178.859 176.117 -0.044 0.000 1.078 683 I CA 1.943 63.204 61.300 -0.066 0.000 1.343 683 I CB -0.514 37.443 38.000 -0.072 0.000 1.046 683 I HN 0.210 nan 8.210 nan 0.000 0.405 684 R N 0.524 120.994 120.500 -0.051 0.000 2.096 684 R HA -0.222 4.118 4.340 0.000 0.000 0.240 684 R C 2.367 178.652 176.300 -0.024 0.000 1.139 684 R CA 2.117 58.193 56.100 -0.039 0.000 0.952 684 R CB -0.174 30.093 30.300 -0.054 0.000 0.854 684 R HN 0.283 nan 8.270 nan 0.000 0.436 685 Q N -0.602 119.183 119.800 -0.026 0.000 2.378 685 Q HA 0.010 4.350 4.340 0.000 0.000 0.205 685 Q C 1.390 177.388 176.000 -0.004 0.000 0.954 685 Q CA 1.176 56.971 55.803 -0.014 0.000 0.901 685 Q CB 0.479 29.208 28.738 -0.014 0.000 0.981 685 Q HN 0.612 nan 8.270 nan 0.000 0.483 686 Q N -2.031 117.768 119.800 -0.002 0.000 2.167 686 Q HA 0.395 4.735 4.340 0.000 0.000 0.251 686 Q C 0.382 176.419 176.000 0.061 0.000 0.768 686 Q CA 0.324 56.139 55.803 0.019 0.000 0.944 686 Q CB 0.954 29.697 28.738 0.008 0.000 1.179 686 Q HN 0.411 nan 8.270 nan 0.000 0.478 687 A N 1.341 124.186 122.820 0.041 0.000 2.366 687 A HA 0.353 4.673 4.320 0.000 0.000 0.249 687 A C 0.131 177.816 177.584 0.169 0.000 1.084 687 A CA -0.298 51.804 52.037 0.107 0.000 0.794 687 A CB 0.128 19.115 19.000 -0.021 0.000 1.034 687 A HN 0.274 nan 8.150 nan 0.000 0.491 688 L N 0.995 122.407 121.223 0.315 0.000 2.483 688 L HA 0.157 4.497 4.340 0.000 0.000 0.275 688 L C 2.145 179.061 176.870 0.075 0.000 1.220 688 L CA 0.364 55.276 54.840 0.120 0.000 0.833 688 L CB 0.067 42.154 42.059 0.046 0.000 1.102 688 L HN 1.051 nan 8.230 nan 0.000 0.490 689 S N 2.147 117.867 115.700 0.034 0.000 2.372 689 S HA -0.287 4.183 4.470 0.000 0.000 0.227 689 S C 2.180 176.795 174.600 0.025 0.000 1.044 689 S CA 2.375 60.588 58.200 0.021 0.000 1.050 689 S CB -0.865 62.340 63.200 0.009 0.000 0.901 689 S HN 0.944 nan 8.310 nan 0.000 0.447 690 S N 0.554 116.270 115.700 0.026 0.000 2.380 690 S HA -0.004 4.466 4.470 0.000 0.000 0.229 690 S C 2.042 176.663 174.600 0.036 0.000 1.043 690 S CA 2.597 60.812 58.200 0.026 0.000 1.038 690 S CB -1.075 62.139 63.200 0.022 0.000 0.872 690 S HN 1.415 nan 8.310 nan 0.000 0.456 691 V N -2.024 117.924 119.914 0.057 0.000 3.596 691 V HA 0.232 4.352 4.120 0.000 0.000 0.289 691 V C 1.329 177.435 176.094 0.020 0.000 1.336 691 V CA 0.259 62.587 62.300 0.047 0.000 1.137 691 V CB 0.072 31.938 31.823 0.073 0.000 0.966 691 V HN 0.431 nan 8.190 nan 0.000 0.428 692 Q N 0.805 120.616 119.800 0.018 0.000 2.364 692 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 692 Q C 1.473 177.471 176.000 -0.003 0.000 0.970 692 Q CA 1.444 57.248 55.803 0.003 0.000 0.888 692 Q CB -0.196 28.543 28.738 0.003 0.000 0.951 692 Q HN 0.731 nan 8.270 nan 0.000 0.469 693 D N 0.395 120.796 120.400 0.002 0.000 2.310 693 D HA -0.061 4.579 4.640 0.000 0.000 0.212 693 D C 0.821 177.120 176.300 -0.001 0.000 0.965 693 D CA 0.122 54.122 54.000 0.000 0.000 0.879 693 D CB 0.172 40.974 40.800 0.004 0.000 0.921 693 D HN 0.019 nan 8.370 nan 0.000 0.510 694 V N 1.851 121.764 119.914 -0.002 0.000 2.814 694 V HA -0.115 4.005 4.120 0.000 0.000 0.307 694 V C -0.183 175.906 176.094 -0.008 0.000 1.089 694 V CA 0.570 62.868 62.300 -0.003 0.000 1.212 694 V CB 0.816 32.633 31.823 -0.010 0.000 0.912 694 V HN -0.017 nan 8.190 nan 0.000 0.497 695 D N 4.624 125.021 120.400 -0.004 0.000 2.256 695 D HA 0.456 5.096 4.640 0.000 0.000 0.240 695 D C -0.590 175.707 176.300 -0.006 0.000 1.062 695 D CA -0.044 53.950 54.000 -0.009 0.000 0.832 695 D CB 1.950 42.743 40.800 -0.011 0.000 1.135 695 D HN 0.383 nan 8.370 nan 0.000 0.484 696 V N 2.315 122.223 119.914 -0.011 0.000 2.483 696 V HA 0.595 4.715 4.120 0.000 0.000 0.295 696 V C 0.383 176.477 176.094 -0.001 0.000 1.035 696 V CA -0.693 61.604 62.300 -0.005 0.000 0.896 696 V CB 1.675 33.490 31.823 -0.014 0.000 0.986 696 V HN 0.441 nan 8.190 nan 0.000 0.447 697 V N 2.426 122.344 119.914 0.008 0.000 3.159 697 V HA 0.781 4.901 4.120 0.000 0.000 0.308 697 V C -0.703 175.404 176.094 0.021 0.000 1.190 697 V CA -0.838 61.467 62.300 0.008 0.000 1.037 697 V CB 1.934 33.754 31.823 -0.004 0.000 1.060 697 V HN 0.455 nan 8.190 nan 0.000 0.437 698 V N 1.688 121.616 119.914 0.023 0.000 2.617 698 V HA 0.575 4.695 4.120 0.000 0.000 0.298 698 V C 0.820 176.930 176.094 0.027 0.000 1.048 698 V CA 0.165 62.484 62.300 0.033 0.000 0.964 698 V CB 1.618 33.462 31.823 0.035 0.000 1.004 698 V HN 1.199 nan 8.190 nan 0.000 0.466 699 S N 1.623 117.344 115.700 0.035 0.000 2.579 699 S HA 0.079 4.549 4.470 0.000 0.000 0.275 699 S C 0.600 175.215 174.600 0.024 0.000 1.345 699 S CA -0.248 57.972 58.200 0.032 0.000 1.031 699 S CB 0.651 63.878 63.200 0.045 0.000 0.892 699 S HN 0.793 nan 8.310 nan 0.000 0.529 700 D N 1.683 122.095 120.400 0.021 0.000 2.338 700 D HA 0.224 4.864 4.640 0.000 0.000 0.208 700 D C 0.322 176.632 176.300 0.016 0.000 0.997 700 D CA 0.292 54.301 54.000 0.015 0.000 0.880 700 D CB -0.055 40.752 40.800 0.011 0.000 0.980 700 D HN 0.475 nan 8.370 nan 0.000 0.509 701 L N 1.212 122.451 121.223 0.026 0.000 2.461 701 L HA 0.141 4.481 4.340 0.000 0.000 0.272 701 L C 0.088 176.965 176.870 0.012 0.000 1.197 701 L CA -0.188 54.665 54.840 0.022 0.000 0.836 701 L CB 0.944 43.031 42.059 0.047 0.000 1.105 701 L HN -0.293 nan 8.230 nan 0.000 0.477 702 V N 1.665 121.575 119.914 -0.005 0.000 2.417 702 V HA 0.213 4.333 4.120 0.000 0.000 0.291 702 V C -0.334 175.752 176.094 -0.013 0.000 1.024 702 V CA -0.520 61.775 62.300 -0.009 0.000 0.861 702 V CB 1.384 33.196 31.823 -0.019 0.000 0.985 702 V HN 0.838 nan 8.190 nan 0.000 0.436 703 D N 4.151 124.551 120.400 -0.000 0.000 2.705 703 D HA -0.128 4.512 4.640 0.000 0.000 0.240 703 D C -1.522 174.786 176.300 0.014 0.000 1.137 703 D CA 0.774 54.776 54.000 0.005 0.000 0.677 703 D CB -0.398 40.398 40.800 -0.007 0.000 1.049 703 D HN 0.528 nan 8.370 nan 0.000 0.427 704 P HA -0.154 nan 4.420 nan 0.000 0.220 704 P C 1.448 178.786 177.300 0.063 0.000 1.148 704 P CA 1.626 64.759 63.100 0.054 0.000 0.803 704 P CB 0.209 31.947 31.700 0.062 0.000 0.782 705 A N 0.637 123.488 122.820 0.052 0.000 1.865 705 A HA -0.173 4.147 4.320 0.000 0.000 0.217 705 A C 2.443 180.062 177.584 0.058 0.000 1.191 705 A CA 1.701 53.771 52.037 0.055 0.000 0.623 705 A CB -1.656 17.372 19.000 0.046 0.000 0.826 705 A HN 0.150 nan 8.150 nan 0.000 0.444 706 L N -0.800 120.450 121.223 0.046 0.000 2.093 706 L HA -0.144 4.196 4.340 0.000 0.000 0.208 706 L C 2.589 179.488 176.870 0.048 0.000 1.085 706 L CA 0.854 55.720 54.840 0.043 0.000 0.755 706 L CB -0.462 41.614 42.059 0.027 0.000 0.904 706 L HN 0.381 nan 8.230 nan 0.000 0.435 707 L N -0.610 120.637 121.223 0.040 0.000 2.017 707 L HA -0.144 4.196 4.340 0.000 0.000 0.208 707 L C 2.674 179.660 176.870 0.194 0.000 1.073 707 L CA 1.470 56.349 54.840 0.065 0.000 0.745 707 L CB -1.161 40.919 42.059 0.035 0.000 0.894 707 L HN 0.315 nan 8.230 nan 0.000 0.432 708 G N -0.542 108.351 108.800 0.154 0.000 2.418 708 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 708 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 708 G C 1.756 176.718 174.900 0.102 0.000 1.158 708 G CA 0.853 46.034 45.100 0.135 0.000 0.771 708 G HN 0.470 nan 8.290 nan 0.000 0.545 709 A N 1.453 124.328 122.820 0.093 0.000 1.845 709 A HA 0.216 4.537 4.320 0.000 0.000 0.215 709 A C 2.884 180.515 177.584 0.077 0.000 1.195 709 A CA 2.586 54.675 52.037 0.086 0.000 0.616 709 A CB -1.140 17.911 19.000 0.085 0.000 0.832 709 A HN 0.945 nan 8.150 nan 0.000 0.443 710 A N 0.297 123.171 122.820 0.089 0.000 1.958 710 A HA -0.202 4.118 4.320 0.000 0.000 0.221 710 A C 2.507 180.135 177.584 0.072 0.000 1.178 710 A CA 2.824 54.913 52.037 0.087 0.000 0.642 710 A CB -1.162 17.895 19.000 0.096 0.000 0.816 710 A HN 1.212 nan 8.150 nan 0.000 0.453 711 S N -0.534 115.234 115.700 0.114 0.000 2.419 711 S HA -0.173 4.297 4.470 0.000 0.000 0.233 711 S C 1.966 176.490 174.600 -0.126 0.000 1.016 711 S CA 1.637 59.859 58.200 0.037 0.000 0.974 711 S CB -0.641 62.580 63.200 0.035 0.000 0.786 711 S HN 0.560 nan 8.310 nan 0.000 0.492 712 M N 0.969 120.472 119.600 -0.162 0.000 2.099 712 M HA -0.039 4.441 4.480 0.000 0.000 0.262 712 M C 2.282 178.102 176.300 -0.800 0.000 1.067 712 M CA 1.421 56.481 55.300 -0.400 0.000 1.124 712 M CB -0.771 31.662 32.600 -0.279 0.000 1.353 712 M HN 0.245 nan 8.290 nan 0.000 0.410 713 V N 0.914 120.493 119.914 -0.559 0.000 2.343 713 V HA -0.237 3.883 4.120 0.000 0.000 0.247 713 V C 2.272 178.121 176.094 -0.409 0.000 1.051 713 V CA 1.634 63.577 62.300 -0.595 0.000 1.036 713 V CB -0.752 31.032 31.823 -0.064 0.000 0.654 713 V HN 0.449 nan 8.190 nan 0.000 0.451 714 L N -0.248 120.843 121.223 -0.220 0.000 2.217 714 L HA -0.088 4.252 4.340 0.000 0.000 0.211 714 L C 2.009 178.778 176.870 -0.168 0.000 1.107 714 L CA 1.090 55.856 54.840 -0.123 0.000 0.783 714 L CB -0.545 41.502 42.059 -0.020 0.000 0.919 714 L HN 0.297 nan 8.230 nan 0.000 0.442 715 D N -1.024 119.229 120.400 -0.245 0.000 2.347 715 D HA -0.119 4.521 4.640 0.000 0.000 0.215 715 D C 1.593 177.768 176.300 -0.209 0.000 0.976 715 D CA 1.114 54.988 54.000 -0.210 0.000 0.884 715 D CB 0.099 40.779 40.800 -0.200 0.000 0.915 715 D HN 0.494 nan 8.370 nan 0.000 0.526 716 Y N -0.284 119.831 120.300 -0.308 0.000 2.584 716 Y HA 0.565 5.115 4.550 0.000 0.000 0.254 716 Y C 1.543 177.414 175.900 -0.049 0.000 1.177 716 Y CA 0.303 58.307 58.100 -0.159 0.000 1.216 716 Y CB -0.988 37.383 38.460 -0.148 0.000 1.172 716 Y HN 0.118 nan 8.280 nan 0.000 0.529 717 T N 0.000 114.507 114.554 -0.078 0.000 3.816 717 T HA 0.000 4.350 4.350 0.000 0.000 0.228 717 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 717 T CB 0.000 68.870 68.868 0.003 0.000 0.612 717 T HN 0.000 nan 8.240 nan 0.000 0.658