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 2pz5_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXXQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI ITLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPXXXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTTN 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.868 176.870 -0.003 0.000 1.165 468 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 468 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 469 P HA 0.316 nan 4.420 nan 0.000 0.266 469 P C -0.709 176.603 177.300 0.020 0.000 1.186 469 P CA 0.436 63.542 63.100 0.010 0.000 0.767 469 P CB 0.369 32.076 31.700 0.012 0.000 0.820 470 E N 1.313 121.527 120.200 0.023 0.000 2.167 470 E HA 0.239 4.588 4.350 -0.003 0.000 0.284 470 E C -0.492 176.139 176.600 0.052 0.000 1.016 470 E CA -0.547 55.873 56.400 0.033 0.000 0.817 470 E CB 0.413 30.127 29.700 0.023 0.000 1.080 470 E HN 0.450 nan 8.360 nan 0.000 0.397 471 D N 3.554 124.003 120.400 0.081 0.000 2.456 471 D HA 0.305 4.944 4.640 -0.003 0.000 0.287 471 D C -1.938 174.438 176.300 0.127 0.000 1.186 471 D CA -2.295 51.778 54.000 0.120 0.000 0.916 471 D CB 1.474 42.382 40.800 0.179 0.000 1.029 471 D HN 0.125 nan 8.370 nan 0.000 0.498 472 P HA -0.240 nan 4.420 nan 0.000 0.218 472 P C 1.349 178.659 177.300 0.017 0.000 1.152 472 P CA 1.234 64.358 63.100 0.040 0.000 0.857 472 P CB 0.331 32.040 31.700 0.015 0.000 0.787 473 K N -1.637 118.756 120.400 -0.013 0.000 2.074 473 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 473 K C 1.323 177.743 176.600 -0.301 0.000 1.048 473 K CA 1.733 57.913 56.287 -0.179 0.000 0.926 473 K CB -0.420 31.948 32.500 -0.219 0.000 0.713 473 K HN 0.221 nan 8.250 nan 0.000 0.444 474 W N 0.872 122.193 121.300 0.035 0.000 3.103 474 W HA 0.200 4.858 4.660 -0.003 0.000 0.325 474 W C 0.065 176.634 176.519 0.083 0.000 1.170 474 W CA -0.779 56.595 57.345 0.048 0.000 1.712 474 W CB 0.402 29.880 29.460 0.030 0.000 1.068 474 W HN 0.006 nan 8.180 nan 0.000 0.592 475 E N 1.241 121.590 120.200 0.249 0.000 2.414 475 E HA 0.088 4.436 4.350 -0.003 0.000 0.263 475 E C -1.077 175.669 176.600 0.243 0.000 1.000 475 E CA 0.143 56.667 56.400 0.206 0.000 0.914 475 E CB 0.176 29.945 29.700 0.115 0.000 0.948 475 E HN -0.026 nan 8.360 nan 0.000 0.444 476 F N 5.125 125.129 119.950 0.090 0.000 2.551 476 F HA 0.520 5.045 4.527 -0.003 0.000 0.316 476 F C -2.331 173.508 175.800 0.065 0.000 1.089 476 F CA -2.724 55.321 58.000 0.075 0.000 0.915 476 F CB 1.734 40.791 39.000 0.094 0.000 1.186 476 F HN 0.391 nan 8.300 nan 0.000 0.456 477 P HA 0.248 nan 4.420 nan 0.000 0.267 477 P C 0.082 177.208 177.300 -0.290 0.000 1.209 477 P CA 0.106 62.927 63.100 -0.464 0.000 0.763 477 P CB 0.736 32.122 31.700 -0.522 0.000 0.816 478 R N 2.390 122.862 120.500 -0.048 0.000 2.096 478 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 478 R C 1.367 177.703 176.300 0.061 0.000 1.127 478 R CA 2.074 58.228 56.100 0.089 0.000 0.968 478 R CB -0.521 29.827 30.300 0.081 0.000 0.861 478 R HN 0.637 nan 8.270 nan 0.000 0.440 479 D N 0.249 120.640 120.400 -0.015 0.000 2.263 479 D HA -0.145 4.493 4.640 -0.003 0.000 0.208 479 D C 1.150 177.446 176.300 -0.006 0.000 0.971 479 D CA 0.926 54.920 54.000 -0.009 0.000 0.867 479 D CB 0.039 40.818 40.800 -0.034 0.000 0.929 479 D HN -0.062 nan 8.370 nan 0.000 0.492 480 K N -0.469 119.900 120.400 -0.052 0.000 2.404 480 K HA 0.223 4.541 4.320 -0.003 0.000 0.194 480 K C -0.191 176.558 176.600 0.249 0.000 1.023 480 K CA -0.292 56.003 56.287 0.013 0.000 1.094 480 K CB 0.397 32.775 32.500 -0.203 0.000 0.841 480 K HN 0.250 nan 8.250 nan 0.000 0.523 481 L N 0.748 122.123 121.223 0.254 0.000 2.325 481 L HA 0.321 4.659 4.340 -0.003 0.000 0.281 481 L C -0.955 175.983 176.870 0.113 0.000 1.004 481 L CA 0.048 55.046 54.840 0.263 0.000 0.823 481 L CB 1.938 44.205 42.059 0.346 0.000 1.236 481 L HN -0.147 nan 8.230 nan 0.000 0.415 482 T N 6.286 120.873 114.554 0.054 0.000 2.842 482 T HA 0.467 4.815 4.350 -0.003 0.000 0.308 482 T C 0.101 174.780 174.700 -0.035 0.000 1.041 482 T CA -0.427 61.680 62.100 0.012 0.000 0.964 482 T CB 0.250 69.124 68.868 0.009 0.000 0.972 482 T HN 0.423 nan 8.240 nan 0.000 0.460 483 L N 2.651 123.839 121.223 -0.058 0.000 2.485 483 L HA 0.452 4.790 4.340 -0.003 0.000 0.275 483 L C 1.242 178.067 176.870 -0.074 0.000 1.207 483 L CA 0.012 54.792 54.840 -0.099 0.000 0.855 483 L CB 0.142 42.129 42.059 -0.121 0.000 1.114 483 L HN 0.735 nan 8.230 nan 0.000 0.485 484 G N 1.984 110.733 108.800 -0.086 0.000 3.212 484 G HA2 0.401 4.359 3.960 -0.003 0.000 0.188 484 G HA3 0.401 4.359 3.960 -0.003 0.000 0.188 484 G C -0.930 173.934 174.900 -0.061 0.000 1.254 484 G CA -0.722 44.335 45.100 -0.073 0.000 0.957 484 G HN 0.649 nan 8.290 nan 0.000 0.596 485 K N 0.022 120.388 120.400 -0.056 0.000 2.230 485 K HA 0.394 4.712 4.320 -0.003 0.000 0.253 485 K C -2.643 173.939 176.600 -0.031 0.000 1.008 485 K CA -0.838 55.427 56.287 -0.036 0.000 0.910 485 K CB 0.592 33.074 32.500 -0.029 0.000 0.994 485 K HN 0.047 nan 8.250 nan 0.000 0.495 486 P HA 0.145 nan 4.420 nan 0.000 0.275 486 P C -0.794 176.514 177.300 0.012 0.000 1.228 486 P CA -0.250 62.847 63.100 -0.004 0.000 0.786 486 P CB 0.654 32.355 31.700 0.001 0.000 0.927 495 V N 1.539 121.458 119.914 0.008 0.000 2.513 495 V HA 0.742 4.860 4.120 -0.003 0.000 0.299 495 V C -0.062 176.029 176.094 -0.005 0.000 1.035 495 V CA -0.683 61.620 62.300 0.004 0.000 0.889 495 V CB 1.423 33.258 31.823 0.020 0.000 0.988 495 V HN 0.567 nan 8.190 nan 0.000 0.440 496 V N 2.046 121.942 119.914 -0.030 0.000 3.001 496 V HA 0.685 4.803 4.120 -0.003 0.000 0.314 496 V C -0.280 175.777 176.094 -0.061 0.000 1.099 496 V CA -0.924 61.348 62.300 -0.047 0.000 0.989 496 V CB 1.996 33.772 31.823 -0.078 0.000 1.040 496 V HN 0.881 nan 8.190 nan 0.000 0.434 497 M N 2.493 122.044 119.600 -0.080 0.000 2.202 497 M HA 0.765 5.244 4.480 -0.003 0.000 0.316 497 M C -0.067 176.142 176.300 -0.151 0.000 1.138 497 M CA 0.285 55.495 55.300 -0.150 0.000 1.151 497 M CB 1.384 33.850 32.600 -0.224 0.000 1.422 497 M HN 1.313 nan 8.290 nan 0.000 0.471 498 A N 2.000 124.716 122.820 -0.173 0.000 2.586 498 A HA 0.625 4.943 4.320 -0.003 0.000 0.290 498 A C -1.812 175.699 177.584 -0.122 0.000 1.086 498 A CA -0.814 51.143 52.037 -0.133 0.000 0.665 498 A CB 1.546 20.469 19.000 -0.128 0.000 1.279 498 A HN 0.647 nan 8.150 nan 0.000 0.423 499 E N 0.444 120.599 120.200 -0.076 0.000 2.155 499 E HA 0.587 4.936 4.350 -0.003 0.000 0.264 499 E C -0.769 175.830 176.600 -0.001 0.000 0.886 499 E CA -0.334 56.037 56.400 -0.047 0.000 0.752 499 E CB 1.841 31.523 29.700 -0.030 0.000 1.133 499 E HN 0.919 nan 8.360 nan 0.000 0.414 500 A N 3.234 126.044 122.820 -0.016 0.000 2.273 500 A HA 0.478 4.796 4.320 -0.003 0.000 0.315 500 A C -0.229 177.432 177.584 0.128 0.000 1.256 500 A CA -0.658 51.399 52.037 0.034 0.000 0.851 500 A CB 0.776 19.610 19.000 -0.278 0.000 1.172 500 A HN 0.337 nan 8.150 nan 0.000 0.508 501 V N 2.619 122.699 119.914 0.277 0.000 2.432 501 V HA 0.501 4.619 4.120 -0.003 0.000 0.271 501 V C 1.394 177.650 176.094 0.271 0.000 1.046 501 V CA 1.209 63.630 62.300 0.202 0.000 0.945 501 V CB 0.516 32.416 31.823 0.130 0.000 0.992 501 V HN 1.844 nan 8.190 nan 0.000 0.471 502 G N 4.754 113.657 108.800 0.171 0.000 2.160 502 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.251 502 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.251 502 G C 0.677 175.720 174.900 0.237 0.000 1.008 502 G CA 0.481 45.680 45.100 0.164 0.000 0.724 502 G HN 0.772 nan 8.290 nan 0.000 0.514 503 I N 0.565 121.246 120.570 0.184 0.000 2.454 503 I HA 0.073 4.241 4.170 -0.003 0.000 0.254 503 I C 1.055 177.193 176.117 0.035 0.000 1.156 503 I CA 1.162 62.482 61.300 0.033 0.000 1.433 503 I CB 0.127 37.972 38.000 -0.257 0.000 1.082 503 I HN 0.208 nan 8.210 nan 0.000 0.432 504 D N 0.570 120.991 120.400 0.035 0.000 2.411 504 D HA 0.055 4.694 4.640 -0.003 0.000 0.225 504 D C 1.090 177.409 176.300 0.032 0.000 1.156 504 D CA -0.008 54.003 54.000 0.019 0.000 0.874 504 D CB 0.809 41.615 40.800 0.011 0.000 1.034 504 D HN 0.166 nan 8.370 nan 0.000 0.502 505 K N 1.797 122.212 120.400 0.025 0.000 2.173 505 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 505 K C 0.840 177.447 176.600 0.011 0.000 1.046 505 K CA 1.110 57.410 56.287 0.021 0.000 0.929 505 K CB 0.280 32.780 32.500 -0.000 0.000 0.720 505 K HN 0.430 nan 8.250 nan 0.000 0.453 506 D N 0.348 120.750 120.400 0.004 0.000 2.363 506 D HA -0.043 4.595 4.640 -0.003 0.000 0.220 506 D C 0.107 176.411 176.300 0.007 0.000 0.994 506 D CA 0.860 54.861 54.000 0.001 0.000 0.890 506 D CB 0.368 41.166 40.800 -0.004 0.000 0.906 506 D HN -0.013 nan 8.370 nan 0.000 0.530 507 K N 0.461 120.869 120.400 0.014 0.000 2.954 507 K HA 0.228 4.547 4.320 -0.003 0.000 0.171 507 K C -2.062 174.554 176.600 0.028 0.000 1.079 507 K CA -1.674 54.623 56.287 0.017 0.000 0.908 507 K CB 1.641 34.150 32.500 0.016 0.000 1.142 507 K HN -0.141 nan 8.250 nan 0.000 0.613 508 P HA -0.224 nan 4.420 nan 0.000 0.218 508 P C 0.928 178.249 177.300 0.036 0.000 1.146 508 P CA 1.699 64.819 63.100 0.032 0.000 0.820 508 P CB 0.373 32.083 31.700 0.017 0.000 0.778 509 K N -2.089 118.328 120.400 0.028 0.000 2.387 509 K HA 0.437 4.755 4.320 -0.003 0.000 0.203 509 K C 0.747 177.364 176.600 0.028 0.000 1.030 509 K CA 0.613 56.916 56.287 0.026 0.000 1.099 509 K CB -0.816 31.693 32.500 0.016 0.000 0.863 509 K HN 0.297 nan 8.250 nan 0.000 0.529 510 E N 0.384 120.603 120.200 0.032 0.000 2.227 510 E HA 0.682 5.030 4.350 -0.003 0.000 0.282 510 E C -0.014 176.607 176.600 0.035 0.000 1.015 510 E CA -0.346 56.070 56.400 0.027 0.000 0.823 510 E CB 1.071 30.784 29.700 0.020 0.000 1.081 510 E HN 0.871 nan 8.360 nan 0.000 0.396 511 A N 2.010 124.846 122.820 0.026 0.000 2.320 511 A HA 0.599 4.917 4.320 -0.003 0.000 0.287 511 A C -0.122 177.466 177.584 0.007 0.000 1.181 511 A CA -0.354 51.697 52.037 0.025 0.000 0.831 511 A CB 0.473 19.483 19.000 0.017 0.000 1.102 511 A HN 0.755 nan 8.150 nan 0.000 0.513 512 V N 2.325 122.237 119.914 -0.003 0.000 2.513 512 V HA 0.383 4.502 4.120 -0.003 0.000 0.299 512 V C 0.474 176.540 176.094 -0.045 0.000 1.035 512 V CA -0.540 61.749 62.300 -0.019 0.000 0.889 512 V CB 1.891 33.700 31.823 -0.023 0.000 0.988 512 V HN 0.889 nan 8.190 nan 0.000 0.440 513 T N 4.808 119.332 114.554 -0.049 0.000 2.761 513 T HA 0.491 4.839 4.350 -0.003 0.000 0.296 513 T C 0.044 174.697 174.700 -0.079 0.000 0.934 513 T CA -0.068 61.962 62.100 -0.117 0.000 1.091 513 T CB 0.763 69.525 68.868 -0.177 0.000 0.896 513 T HN 0.749 nan 8.240 nan 0.000 0.515 514 V N 0.554 120.401 119.914 -0.111 0.000 3.139 514 V HA 1.056 5.174 4.120 -0.003 0.000 0.310 514 V C -0.692 175.383 176.094 -0.032 0.000 1.260 514 V CA -1.553 60.729 62.300 -0.029 0.000 1.064 514 V CB 1.574 33.354 31.823 -0.071 0.000 1.160 514 V HN 0.883 nan 8.190 nan 0.000 0.470 515 A N 0.144 122.984 122.820 0.033 0.000 2.356 515 A HA 0.871 5.189 4.320 -0.003 0.000 0.310 515 A C -0.972 176.603 177.584 -0.014 0.000 1.075 515 A CA -0.622 51.440 52.037 0.042 0.000 0.746 515 A CB 1.657 20.736 19.000 0.131 0.000 1.221 515 A HN 1.331 nan 8.150 nan 0.000 0.443 516 V N 2.318 122.202 119.914 -0.049 0.000 2.487 516 V HA 0.454 4.573 4.120 -0.003 0.000 0.298 516 V C 0.011 176.077 176.094 -0.046 0.000 1.028 516 V CA -0.662 61.592 62.300 -0.077 0.000 0.860 516 V CB 1.688 33.394 31.823 -0.197 0.000 0.991 516 V HN 0.907 nan 8.190 nan 0.000 0.427 517 K N 5.916 126.315 120.400 -0.002 0.000 2.206 517 K HA 0.847 5.166 4.320 -0.003 0.000 0.264 517 K C -0.585 176.056 176.600 0.069 0.000 0.967 517 K CA -0.526 55.774 56.287 0.023 0.000 0.844 517 K CB 1.274 33.791 32.500 0.028 0.000 1.099 517 K HN 0.854 nan 8.250 nan 0.000 0.441 518 M N 1.898 121.544 119.600 0.076 0.000 2.755 518 M HA 0.430 4.909 4.480 -0.003 0.000 0.273 518 M C -1.379 174.974 176.300 0.089 0.000 1.278 518 M CA -1.161 54.227 55.300 0.147 0.000 0.819 518 M CB 1.057 33.800 32.600 0.237 0.000 1.694 518 M HN 0.270 nan 8.290 nan 0.000 0.460 519 L N 1.712 122.988 121.223 0.088 0.000 2.436 519 L HA 0.427 4.765 4.340 -0.003 0.000 0.265 519 L C 0.106 177.005 176.870 0.047 0.000 1.168 519 L CA -0.510 54.361 54.840 0.051 0.000 0.815 519 L CB 0.773 42.853 42.059 0.035 0.000 1.109 519 L HN 0.683 nan 8.230 nan 0.000 0.462 520 K N 0.645 121.063 120.400 0.030 0.000 2.107 520 K HA 0.030 4.348 4.320 -0.003 0.000 0.251 520 K C 0.429 177.043 176.600 0.023 0.000 1.012 520 K CA -0.605 55.697 56.287 0.025 0.000 0.920 520 K CB 0.733 33.243 32.500 0.016 0.000 1.033 520 K HN 0.444 nan 8.250 nan 0.000 0.478 521 D N 1.419 121.832 120.400 0.022 0.000 2.182 521 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 521 D C 0.610 176.917 176.300 0.013 0.000 0.986 521 D CA 1.354 55.365 54.000 0.018 0.000 0.847 521 D CB 0.062 40.872 40.800 0.017 0.000 0.942 521 D HN 0.577 nan 8.370 nan 0.000 0.467 522 D N -0.657 119.749 120.400 0.010 0.000 2.395 522 D HA 0.207 4.845 4.640 -0.003 0.000 0.226 522 D C 0.152 176.455 176.300 0.005 0.000 1.146 522 D CA -0.331 53.673 54.000 0.007 0.000 0.830 522 D CB -0.617 40.186 40.800 0.006 0.000 0.958 522 D HN 0.118 nan 8.370 nan 0.000 0.501 523 A N 0.707 123.531 122.820 0.007 0.000 2.507 523 A HA 0.452 4.771 4.320 -0.003 0.000 0.235 523 A C 0.969 178.553 177.584 -0.000 0.000 1.070 523 A CA 0.172 52.212 52.037 0.004 0.000 0.768 523 A CB 0.031 19.035 19.000 0.007 0.000 1.011 523 A HN 0.410 nan 8.150 nan 0.000 0.502 524 T N -1.503 113.049 114.554 -0.003 0.000 2.910 524 T HA 0.392 4.740 4.350 -0.003 0.000 0.279 524 T C 0.943 175.638 174.700 -0.009 0.000 0.989 524 T CA 0.218 62.315 62.100 -0.006 0.000 0.968 524 T CB 1.119 69.982 68.868 -0.009 0.000 1.135 524 T HN 0.742 nan 8.240 nan 0.000 0.562 525 E N 0.071 120.265 120.200 -0.011 0.000 2.106 525 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 525 E C 1.879 178.470 176.600 -0.016 0.000 0.984 525 E CA 1.000 57.392 56.400 -0.013 0.000 0.806 525 E CB -0.086 29.606 29.700 -0.013 0.000 0.750 525 E HN 0.577 nan 8.360 nan 0.000 0.458 526 K N 1.081 121.471 120.400 -0.017 0.000 2.147 526 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 526 K C 1.481 178.068 176.600 -0.021 0.000 1.049 526 K CA 1.769 58.043 56.287 -0.022 0.000 0.936 526 K CB -0.135 32.351 32.500 -0.023 0.000 0.722 526 K HN 0.158 nan 8.250 nan 0.000 0.446 527 D N 0.004 120.394 120.400 -0.016 0.000 2.178 527 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 527 D C 1.690 177.983 176.300 -0.012 0.000 0.980 527 D CA 0.756 54.748 54.000 -0.013 0.000 0.842 527 D CB -0.096 40.700 40.800 -0.007 0.000 0.948 527 D HN 0.158 nan 8.370 nan 0.000 0.472 528 L N 1.033 122.249 121.223 -0.012 0.000 2.044 528 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 528 L C 2.226 179.085 176.870 -0.018 0.000 1.075 528 L CA 1.813 56.645 54.840 -0.012 0.000 0.747 528 L CB -0.890 41.161 42.059 -0.013 0.000 0.903 528 L HN 0.014 nan 8.230 nan 0.000 0.435 529 S N -1.719 113.968 115.700 -0.022 0.000 2.423 529 S HA -0.146 4.323 4.470 -0.003 0.000 0.231 529 S C 1.678 176.259 174.600 -0.032 0.000 1.014 529 S CA 0.982 59.166 58.200 -0.028 0.000 0.965 529 S CB -0.694 62.489 63.200 -0.030 0.000 0.785 529 S HN 0.479 nan 8.310 nan 0.000 0.495 530 D N 1.488 121.870 120.400 -0.031 0.000 2.117 530 D HA 0.014 4.652 4.640 -0.003 0.000 0.198 530 D C 1.848 178.130 176.300 -0.029 0.000 0.982 530 D CA 0.705 54.685 54.000 -0.035 0.000 0.828 530 D CB -0.490 40.290 40.800 -0.033 0.000 0.967 530 D HN 0.331 nan 8.370 nan 0.000 0.464 531 L N 0.511 121.722 121.223 -0.021 0.000 2.046 531 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 531 L C 2.185 179.039 176.870 -0.027 0.000 1.077 531 L CA 1.233 56.065 54.840 -0.015 0.000 0.747 531 L CB -0.434 41.624 42.059 -0.001 0.000 0.896 531 L HN -0.122 nan 8.230 nan 0.000 0.432 532 V N -1.293 118.603 119.914 -0.030 0.000 2.295 532 V HA -0.268 3.851 4.120 -0.003 0.000 0.246 532 V C 2.737 178.799 176.094 -0.053 0.000 1.049 532 V CA 1.798 64.074 62.300 -0.040 0.000 1.024 532 V CB -0.761 31.041 31.823 -0.034 0.000 0.648 532 V HN 0.624 nan 8.190 nan 0.000 0.447 533 S N -0.668 115.003 115.700 -0.048 0.000 2.370 533 S HA -0.303 4.166 4.470 -0.003 0.000 0.226 533 S C 2.083 176.648 174.600 -0.058 0.000 1.033 533 S CA 2.234 60.402 58.200 -0.053 0.000 1.011 533 S CB -0.304 62.866 63.200 -0.050 0.000 0.852 533 S HN 0.716 nan 8.310 nan 0.000 0.457 534 E N 0.250 120.422 120.200 -0.045 0.000 2.058 534 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 534 E C 2.193 178.736 176.600 -0.094 0.000 0.997 534 E CA 1.579 57.961 56.400 -0.030 0.000 0.801 534 E CB -0.331 29.366 29.700 -0.004 0.000 0.746 534 E HN 0.699 nan 8.360 nan 0.000 0.450 535 M N 0.546 120.081 119.600 -0.109 0.000 2.065 535 M HA -0.210 4.268 4.480 -0.003 0.000 0.259 535 M C 1.784 177.939 176.300 -0.241 0.000 1.069 535 M CA 1.749 56.942 55.300 -0.179 0.000 1.110 535 M CB -0.062 32.455 32.600 -0.139 0.000 1.328 535 M HN 0.011 nan 8.290 nan 0.000 0.405 536 E N 0.318 120.415 120.200 -0.173 0.000 2.077 536 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 536 E C 2.058 178.556 176.600 -0.170 0.000 0.989 536 E CA 1.308 57.609 56.400 -0.165 0.000 0.800 536 E CB -0.447 29.194 29.700 -0.099 0.000 0.746 536 E HN 0.574 nan 8.360 nan 0.000 0.452 537 M N -0.061 119.450 119.600 -0.147 0.000 2.117 537 M HA -0.080 4.398 4.480 -0.003 0.000 0.262 537 M C 2.336 178.479 176.300 -0.261 0.000 1.065 537 M CA 1.301 56.517 55.300 -0.140 0.000 1.114 537 M CB -0.814 31.749 32.600 -0.061 0.000 1.361 537 M HN 0.139 nan 8.290 nan 0.000 0.408 538 M N -0.635 118.739 119.600 -0.378 0.000 2.229 538 M HA -0.207 4.272 4.480 -0.003 0.000 0.264 538 M C 2.035 178.099 176.300 -0.394 0.000 1.063 538 M CA 1.442 56.443 55.300 -0.497 0.000 1.114 538 M CB -0.431 31.864 32.600 -0.508 0.000 1.387 538 M HN 0.204 nan 8.290 nan 0.000 0.420 539 K N 0.288 120.442 120.400 -0.410 0.000 2.025 539 K HA -0.122 4.197 4.320 -0.003 0.000 0.207 539 K C 2.050 178.593 176.600 -0.095 0.000 1.049 539 K CA 1.438 57.509 56.287 -0.361 0.000 0.933 539 K CB -0.249 32.023 32.500 -0.381 0.000 0.714 539 K HN 0.328 nan 8.250 nan 0.000 0.438 540 M N 1.104 120.648 119.600 -0.094 0.000 2.080 540 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 540 M C 1.779 178.074 176.300 -0.008 0.000 1.068 540 M CA 1.580 56.862 55.300 -0.030 0.000 1.109 540 M CB -0.051 32.526 32.600 -0.039 0.000 1.342 540 M HN 0.032 nan 8.290 nan 0.000 0.405 541 I N 0.837 121.379 120.570 -0.047 0.000 2.151 541 I HA -0.108 4.060 4.170 -0.003 0.000 0.243 541 I C 1.599 177.811 176.117 0.157 0.000 1.080 541 I CA 1.735 63.040 61.300 0.008 0.000 1.339 541 I CB -2.291 35.672 38.000 -0.061 0.000 1.039 541 I HN 0.615 nan 8.210 nan 0.000 0.409 542 G N 0.614 109.491 108.800 0.127 0.000 2.661 542 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.685 542 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.685 542 G C -0.228 174.765 174.900 0.154 0.000 1.298 542 G CA -0.273 44.946 45.100 0.198 0.000 0.855 542 G HN 0.377 nan 8.290 nan 0.000 0.560 543 K N -0.064 120.391 120.400 0.092 0.000 2.144 543 K HA 0.593 4.911 4.320 -0.003 0.000 0.270 543 K C -0.264 176.255 176.600 -0.134 0.000 1.005 543 K CA -0.744 55.547 56.287 0.008 0.000 0.932 543 K CB 0.701 33.208 32.500 0.012 0.000 1.021 543 K HN 0.840 nan 8.250 nan 0.000 0.462 544 H N 1.426 120.350 119.070 -0.244 0.000 3.079 544 H HA 0.150 4.705 4.556 -0.002 0.000 0.356 544 H C 0.075 175.294 175.328 -0.182 0.000 1.221 544 H CA 0.303 56.134 56.048 -0.361 0.000 1.185 544 H CB 1.755 31.166 29.762 -0.585 0.000 1.882 544 H HN 0.658 nan 8.280 nan 0.000 0.543 545 K N 2.701 122.758 120.400 -0.571 0.000 2.211 545 K HA -0.138 4.180 4.320 -0.003 0.000 0.204 545 K C 0.859 177.450 176.600 -0.015 0.000 1.047 545 K CA 2.077 58.209 56.287 -0.258 0.000 0.935 545 K CB -0.685 31.623 32.500 -0.319 0.000 0.728 545 K HN 0.700 nan 8.250 nan 0.000 0.452 546 N N -0.667 118.192 118.700 0.265 0.000 2.328 546 N HA 0.336 5.074 4.740 -0.003 0.000 0.247 546 N C -1.039 174.562 175.510 0.152 0.000 1.165 546 N CA -0.143 53.013 53.050 0.177 0.000 0.873 546 N CB 0.613 39.187 38.487 0.145 0.000 1.125 546 N HN 0.367 nan 8.380 nan 0.000 0.513 547 I N 0.858 121.527 120.570 0.165 0.000 2.478 547 I HA 0.261 4.429 4.170 -0.003 0.000 0.287 547 I C -0.544 175.642 176.117 0.114 0.000 1.042 547 I CA -1.187 60.215 61.300 0.170 0.000 1.067 547 I CB 1.899 40.011 38.000 0.185 0.000 1.233 547 I HN -0.035 nan 8.210 nan 0.000 0.431 548 I N 5.694 126.344 120.570 0.134 0.000 2.906 548 I HA -0.085 4.083 4.170 -0.003 0.000 0.302 548 I C 0.502 176.638 176.117 0.033 0.000 1.220 548 I CA 1.104 62.450 61.300 0.077 0.000 1.441 548 I CB 0.533 38.595 38.000 0.103 0.000 1.336 548 I HN 0.532 nan 8.210 nan 0.000 0.565 549 T N 8.563 123.126 114.554 0.015 0.000 2.832 549 T HA 0.299 4.647 4.350 -0.003 0.000 0.296 549 T C -0.280 174.420 174.700 -0.001 0.000 0.968 549 T CA -0.465 61.640 62.100 0.009 0.000 1.107 549 T CB 0.628 69.511 68.868 0.025 0.000 0.916 549 T HN 0.481 nan 8.240 nan 0.000 0.517 550 L N 4.680 125.888 121.223 -0.024 0.000 2.281 550 L HA 0.352 4.690 4.340 -0.003 0.000 0.285 550 L C 0.426 177.385 176.870 0.148 0.000 1.074 550 L CA 0.124 54.927 54.840 -0.061 0.000 0.817 550 L CB 0.021 41.884 42.059 -0.327 0.000 1.168 550 L HN 0.704 nan 8.230 nan 0.000 0.434 551 L N 4.625 125.921 121.223 0.122 0.000 2.316 551 L HA 0.538 4.876 4.340 -0.003 0.000 0.207 551 L C 1.043 178.062 176.870 0.248 0.000 1.070 551 L CA 0.460 55.395 54.840 0.159 0.000 0.820 551 L CB -0.202 41.859 42.059 0.002 0.000 0.992 551 L HN 0.832 nan 8.230 nan 0.000 0.466 552 G N -0.696 108.231 108.800 0.211 0.000 2.342 552 G HA2 0.630 4.588 3.960 -0.003 0.000 0.297 552 G HA3 0.630 4.588 3.960 -0.003 0.000 0.297 552 G C -2.208 172.807 174.900 0.192 0.000 1.313 552 G CA 0.101 45.378 45.100 0.295 0.000 0.830 552 G HN 0.118 nan 8.290 nan 0.000 0.506 553 A N -1.528 121.444 122.820 0.253 0.000 2.577 553 A HA 0.595 4.913 4.320 -0.003 0.000 0.297 553 A C -0.942 176.776 177.584 0.222 0.000 1.060 553 A CA -0.303 51.852 52.037 0.196 0.000 0.697 553 A CB 0.921 19.987 19.000 0.110 0.000 1.281 553 A HN 1.634 nan 8.150 nan 0.000 0.402 554 C N 2.610 122.034 119.300 0.207 0.000 2.223 554 C HA 0.588 5.046 4.460 -0.003 0.000 0.324 554 C C 1.662 176.660 174.990 0.013 0.000 1.196 554 C CA 0.369 59.465 59.018 0.131 0.000 1.628 554 C CB -0.579 27.252 27.740 0.151 0.000 2.229 554 C HN 0.970 nan 8.230 nan 0.000 0.486 555 T N -1.126 113.437 114.554 0.016 0.000 3.003 555 T HA 0.136 4.485 4.350 -0.003 0.000 0.261 555 T C 0.327 175.008 174.700 -0.031 0.000 1.003 555 T CA 0.165 62.256 62.100 -0.016 0.000 0.917 555 T CB 0.203 69.079 68.868 0.012 0.000 1.084 555 T HN 0.576 nan 8.240 nan 0.000 0.522 556 Q N 1.675 121.459 119.800 -0.026 0.000 2.257 556 Q HA 0.330 4.669 4.340 -0.003 0.000 0.262 556 Q C -0.635 175.337 176.000 -0.047 0.000 0.997 556 Q CA -0.408 55.378 55.803 -0.029 0.000 0.873 556 Q CB 1.134 29.864 28.738 -0.012 0.000 1.312 556 Q HN 0.325 nan 8.270 nan 0.000 0.450 557 D N 1.152 121.527 120.400 -0.042 0.000 2.886 557 D HA -0.155 4.484 4.640 -0.003 0.000 0.221 557 D C 0.300 176.560 176.300 -0.066 0.000 1.227 557 D CA 1.760 55.733 54.000 -0.044 0.000 0.746 557 D CB -0.894 39.887 40.800 -0.032 0.000 0.935 557 D HN 0.840 nan 8.370 nan 0.000 0.399 558 G N -0.019 108.727 108.800 -0.089 0.000 2.359 558 G HA2 0.302 4.261 3.960 -0.003 0.000 0.293 558 G HA3 0.302 4.261 3.960 -0.003 0.000 0.293 558 G C -2.957 171.826 174.900 -0.196 0.000 1.300 558 G CA -0.793 44.227 45.100 -0.134 0.000 0.888 558 G HN 0.106 nan 8.290 nan 0.000 0.541 559 P HA 0.424 nan 4.420 nan 0.000 0.271 559 P C -0.351 176.667 177.300 -0.469 0.000 1.218 559 P CA -0.402 62.520 63.100 -0.297 0.000 0.780 559 P CB 1.347 32.913 31.700 -0.223 0.000 0.901 560 L N 4.102 125.192 121.223 -0.222 0.000 2.418 560 L HA 0.190 4.528 4.340 -0.003 0.000 0.274 560 L C -1.042 175.839 176.870 0.019 0.000 1.135 560 L CA 0.003 54.765 54.840 -0.129 0.000 0.870 560 L CB -0.995 41.043 42.059 -0.035 0.000 1.154 560 L HN 0.170 nan 8.230 nan 0.000 0.462 561 Y N 4.640 124.956 120.300 0.026 0.000 2.331 561 Y HA 0.492 5.040 4.550 -0.003 0.000 0.334 561 Y C -0.204 175.707 175.900 0.019 0.000 0.960 561 Y CA -1.309 56.807 58.100 0.027 0.000 1.130 561 Y CB 1.756 40.245 38.460 0.048 0.000 1.164 561 Y HN 0.260 nan 8.280 nan 0.000 0.458 562 V N 5.963 125.971 119.914 0.156 0.000 2.350 562 V HA 0.376 4.494 4.120 -0.003 0.000 0.276 562 V C 0.077 176.193 176.094 0.037 0.000 1.028 562 V CA -0.696 61.640 62.300 0.060 0.000 0.860 562 V CB 0.832 32.662 31.823 0.011 0.000 0.990 562 V HN 0.552 nan 8.190 nan 0.000 0.453 563 I N 6.668 127.252 120.570 0.023 0.000 2.304 563 I HA 0.523 4.691 4.170 -0.003 0.000 0.291 563 I C 0.048 176.150 176.117 -0.024 0.000 1.018 563 I CA -0.443 60.845 61.300 -0.020 0.000 1.260 563 I CB 1.353 39.308 38.000 -0.075 0.000 1.390 563 I HN 0.523 nan 8.210 nan 0.000 0.475 564 V N 2.169 122.074 119.914 -0.015 0.000 3.126 564 V HA 0.521 4.639 4.120 -0.003 0.000 0.314 564 V C -0.128 175.978 176.094 0.019 0.000 1.138 564 V CA -0.986 61.313 62.300 -0.001 0.000 1.034 564 V CB 1.811 33.637 31.823 0.005 0.000 1.075 564 V HN 0.837 nan 8.190 nan 0.000 0.442 565 E N 1.209 121.424 120.200 0.025 0.000 2.415 565 E HA 0.041 4.390 4.350 -0.003 0.000 0.263 565 E C -1.318 175.327 176.600 0.075 0.000 0.995 565 E CA -0.361 56.063 56.400 0.041 0.000 0.915 565 E CB 0.501 30.213 29.700 0.020 0.000 0.951 565 E HN 0.795 nan 8.360 nan 0.000 0.449 566 Y N 3.694 123.977 120.300 -0.028 0.000 2.359 566 Y HA 0.360 4.909 4.550 -0.002 0.000 0.334 566 Y C -0.641 175.246 175.900 -0.022 0.000 1.058 566 Y CA -0.613 57.472 58.100 -0.025 0.000 1.244 566 Y CB 0.783 39.227 38.460 -0.028 0.000 1.187 566 Y HN 0.537 nan 8.280 nan 0.000 0.510 567 A N 4.646 127.090 122.820 -0.628 0.000 2.273 567 A HA 0.382 4.700 4.320 -0.003 0.000 0.320 567 A C 0.872 177.923 177.584 -0.889 0.000 1.358 567 A CA -0.037 51.664 52.037 -0.559 0.000 0.910 567 A CB -0.118 18.706 19.000 -0.294 0.000 1.159 567 A HN 0.965 nan 8.150 nan 0.000 0.526 568 S N 2.240 117.462 115.700 -0.795 0.000 2.474 568 S HA -0.067 4.402 4.470 -0.003 0.000 0.235 568 S C 1.075 175.555 174.600 -0.200 0.000 0.997 568 S CA 0.902 58.792 58.200 -0.517 0.000 0.949 568 S CB -0.062 63.056 63.200 -0.137 0.000 0.766 568 S HN 0.578 nan 8.310 nan 0.000 0.517 569 K N 1.521 121.813 120.400 -0.179 0.000 2.374 569 K HA 0.324 4.642 4.320 -0.003 0.000 0.196 569 K C 1.289 177.874 176.600 -0.025 0.000 1.023 569 K CA 0.533 56.791 56.287 -0.047 0.000 1.103 569 K CB -0.142 32.331 32.500 -0.045 0.000 0.848 569 K HN 0.539 nan 8.250 nan 0.000 0.528 570 G N 2.644 111.390 108.800 -0.091 0.000 2.741 570 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.222 570 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.222 570 G C -0.455 174.410 174.900 -0.058 0.000 1.364 570 G CA -0.293 44.781 45.100 -0.045 0.000 0.866 570 G HN 0.487 nan 8.290 nan 0.000 0.555 571 N N -0.547 118.139 118.700 -0.024 0.000 2.513 571 N HA 0.451 5.189 4.740 -0.003 0.000 0.274 571 N C 1.372 176.877 175.510 -0.007 0.000 1.189 571 N CA -0.027 53.003 53.050 -0.034 0.000 0.975 571 N CB 1.064 39.538 38.487 -0.021 0.000 1.157 571 N HN 0.976 nan 8.380 nan 0.000 0.465 572 L N 0.928 122.128 121.223 -0.039 0.000 2.043 572 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 572 L C 2.439 179.358 176.870 0.081 0.000 1.075 572 L CA 1.813 56.651 54.840 -0.004 0.000 0.752 572 L CB -0.807 41.227 42.059 -0.043 0.000 0.891 572 L HN 0.838 nan 8.230 nan 0.000 0.432 573 R N -0.914 119.621 120.500 0.057 0.000 2.083 573 R HA -0.224 4.114 4.340 -0.003 0.000 0.237 573 R C 2.141 178.488 176.300 0.077 0.000 1.137 573 R CA 1.883 58.027 56.100 0.074 0.000 0.951 573 R CB -0.113 30.233 30.300 0.076 0.000 0.851 573 R HN 0.370 nan 8.270 nan 0.000 0.434 574 E N -0.547 119.699 120.200 0.076 0.000 2.072 574 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 574 E C 1.544 178.199 176.600 0.091 0.000 0.985 574 E CA 1.230 57.672 56.400 0.070 0.000 0.801 574 E CB -0.459 29.278 29.700 0.061 0.000 0.750 574 E HN 0.405 nan 8.360 nan 0.000 0.452 575 Y N 0.893 121.178 120.300 -0.025 0.000 2.081 575 Y HA -0.259 4.290 4.550 -0.003 0.000 0.280 575 Y C 1.840 177.718 175.900 -0.038 0.000 1.163 575 Y CA 1.781 59.861 58.100 -0.034 0.000 1.135 575 Y CB -0.293 38.141 38.460 -0.044 0.000 0.970 575 Y HN 0.004 nan 8.280 nan 0.000 0.498 576 L N -0.183 121.095 121.223 0.092 0.000 2.017 576 L HA -0.251 4.088 4.340 -0.003 0.000 0.208 576 L C 2.590 179.411 176.870 -0.082 0.000 1.073 576 L CA 1.792 56.611 54.840 -0.035 0.000 0.745 576 L CB -0.545 41.522 42.059 0.013 0.000 0.894 576 L HN 0.197 nan 8.230 nan 0.000 0.432 577 R N -0.201 120.278 120.500 -0.034 0.000 2.148 577 R HA -0.098 4.240 4.340 -0.003 0.000 0.227 577 R C 2.400 178.665 176.300 -0.059 0.000 1.103 577 R CA 1.048 57.127 56.100 -0.034 0.000 0.983 577 R CB -0.431 29.869 30.300 -0.000 0.000 0.874 577 R HN 0.353 nan 8.270 nan 0.000 0.451 578 A N 2.158 124.930 122.820 -0.081 0.000 1.877 578 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 578 A C 1.425 178.931 177.584 -0.130 0.000 1.186 578 A CA 1.163 53.142 52.037 -0.097 0.000 0.620 578 A CB -0.184 18.749 19.000 -0.112 0.000 0.822 578 A HN 0.185 nan 8.150 nan 0.000 0.443 579 R N 0.354 120.736 120.500 -0.196 0.000 3.782 579 R HA 0.270 4.609 4.340 -0.003 0.000 0.291 579 R C -0.647 175.577 176.300 -0.126 0.000 1.539 579 R CA -0.200 55.793 56.100 -0.179 0.000 1.345 579 R CB -0.571 29.572 30.300 -0.262 0.000 1.408 579 R HN 0.372 nan 8.270 nan 0.000 0.654 580 R N 1.675 122.120 120.500 -0.092 0.000 2.357 580 R HA 0.305 4.644 4.340 -0.003 0.000 0.296 580 R C -1.670 174.599 176.300 -0.053 0.000 1.052 580 R CA -1.446 54.614 56.100 -0.067 0.000 0.988 580 R CB 0.361 30.630 30.300 -0.052 0.000 1.025 580 R HN 0.117 nan 8.270 nan 0.000 0.469 596 E N 0.518 120.666 120.200 -0.088 0.000 2.070 596 E HA 0.556 4.904 4.350 -0.003 0.000 0.282 596 E C 0.243 176.785 176.600 -0.096 0.000 1.104 596 E CA 0.200 56.557 56.400 -0.073 0.000 0.876 596 E CB -0.299 29.370 29.700 -0.053 0.000 1.055 596 E HN 0.696 nan 8.360 nan 0.000 0.401 597 Q N 2.743 122.499 119.800 -0.074 0.000 2.354 597 Q HA 0.334 4.672 4.340 -0.003 0.000 0.310 597 Q C 0.573 176.533 176.000 -0.067 0.000 1.104 597 Q CA 0.294 56.053 55.803 -0.073 0.000 0.968 597 Q CB -0.115 28.596 28.738 -0.045 0.000 1.251 597 Q HN 0.742 nan 8.270 nan 0.000 0.411 598 M N 2.725 122.281 119.600 -0.075 0.000 2.216 598 M HA 0.284 4.762 4.480 -0.003 0.000 0.356 598 M C 0.519 176.810 176.300 -0.015 0.000 1.205 598 M CA -0.220 55.046 55.300 -0.057 0.000 1.122 598 M CB 0.915 33.464 32.600 -0.084 0.000 1.571 598 M HN 0.972 nan 8.290 nan 0.000 0.464 599 T N -0.821 113.736 114.554 0.006 0.000 2.922 599 T HA 0.288 4.636 4.350 -0.003 0.000 0.285 599 T C 0.953 175.705 174.700 0.088 0.000 1.005 599 T CA -0.724 61.411 62.100 0.058 0.000 1.061 599 T CB 1.009 69.913 68.868 0.059 0.000 1.007 599 T HN 0.533 nan 8.240 nan 0.000 0.502 600 F N 1.745 121.713 119.950 0.030 0.000 2.115 600 F HA -0.127 4.397 4.527 -0.004 0.000 0.300 600 F C 2.371 178.224 175.800 0.089 0.000 1.092 600 F CA 2.027 60.077 58.000 0.082 0.000 1.245 600 F CB -0.212 38.839 39.000 0.086 0.000 0.995 600 F HN 0.724 nan 8.300 nan 0.000 0.481 601 K N 0.144 120.542 120.400 -0.004 0.000 2.057 601 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 601 K C 1.783 178.307 176.600 -0.127 0.000 1.049 601 K CA 1.833 58.061 56.287 -0.099 0.000 0.931 601 K CB -0.410 32.109 32.500 0.032 0.000 0.714 601 K HN 0.278 nan 8.250 nan 0.000 0.440 602 D N 1.177 121.531 120.400 -0.076 0.000 2.092 602 D HA -0.194 4.445 4.640 -0.003 0.000 0.193 602 D C 2.064 178.283 176.300 -0.134 0.000 0.994 602 D CA 1.177 55.137 54.000 -0.065 0.000 0.828 602 D CB -0.307 40.474 40.800 -0.031 0.000 0.963 602 D HN 0.239 nan 8.370 nan 0.000 0.450 603 L N 0.531 121.610 121.223 -0.240 0.000 2.079 603 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 603 L C 2.604 179.251 176.870 -0.371 0.000 1.081 603 L CA 0.670 55.238 54.840 -0.454 0.000 0.752 603 L CB -0.443 41.151 42.059 -0.776 0.000 0.896 603 L HN -0.051 nan 8.230 nan 0.000 0.433 604 V N -1.362 118.397 119.914 -0.258 0.000 2.379 604 V HA -0.252 3.867 4.120 -0.003 0.000 0.245 604 V C 2.657 178.758 176.094 0.013 0.000 1.044 604 V CA 1.878 64.130 62.300 -0.080 0.000 1.036 604 V CB -0.265 31.427 31.823 -0.218 0.000 0.664 604 V HN 0.436 nan 8.190 nan 0.000 0.453 605 S N -0.970 114.718 115.700 -0.020 0.000 2.368 605 S HA -0.277 4.191 4.470 -0.003 0.000 0.225 605 S C 2.172 176.831 174.600 0.099 0.000 1.030 605 S CA 1.974 60.214 58.200 0.067 0.000 0.999 605 S CB -0.680 62.535 63.200 0.026 0.000 0.844 605 S HN 0.711 nan 8.310 nan 0.000 0.459 606 C N 1.165 120.469 119.300 0.006 0.000 2.393 606 C HA -0.103 4.356 4.460 -0.003 0.000 0.276 606 C C 2.799 177.808 174.990 0.032 0.000 1.215 606 C CA 2.050 61.058 59.018 -0.017 0.000 1.743 606 C CB -1.863 25.822 27.740 -0.092 0.000 2.044 606 C HN 0.700 nan 8.230 nan 0.000 0.464 607 T N -0.659 113.924 114.554 0.049 0.000 2.708 607 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 607 T C 1.503 176.375 174.700 0.287 0.000 1.037 607 T CA 2.020 64.218 62.100 0.163 0.000 1.146 607 T CB -0.676 68.328 68.868 0.227 0.000 0.865 607 T HN 0.741 nan 8.240 nan 0.000 0.435 608 Y N 2.112 122.488 120.300 0.127 0.000 2.128 608 Y HA -0.220 4.327 4.550 -0.005 0.000 0.284 608 Y C 2.533 178.496 175.900 0.104 0.000 1.154 608 Y CA 1.481 59.649 58.100 0.112 0.000 1.149 608 Y CB -0.597 37.900 38.460 0.062 0.000 0.976 608 Y HN 0.255 nan 8.280 nan 0.000 0.505 609 Q N -0.176 119.625 119.800 0.002 0.000 2.135 609 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 609 Q C 2.320 178.280 176.000 -0.067 0.000 0.981 609 Q CA 1.973 57.724 55.803 -0.087 0.000 0.856 609 Q CB -0.269 28.480 28.738 0.020 0.000 0.902 609 Q HN 0.525 nan 8.270 nan 0.000 0.425 610 L N -0.135 121.112 121.223 0.040 0.000 2.109 610 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 610 L C 2.515 179.429 176.870 0.073 0.000 1.086 610 L CA 0.714 55.619 54.840 0.108 0.000 0.760 610 L CB -0.576 41.612 42.059 0.215 0.000 0.910 610 L HN 0.201 nan 8.230 nan 0.000 0.437 611 A N 0.176 123.035 122.820 0.066 0.000 1.883 611 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 611 A C 2.402 179.806 177.584 -0.300 0.000 1.186 611 A CA 1.401 53.289 52.037 -0.248 0.000 0.624 611 A CB -0.472 18.442 19.000 -0.143 0.000 0.822 611 A HN 0.270 nan 8.150 nan 0.000 0.444 612 R N -0.893 119.426 120.500 -0.302 0.000 2.103 612 R HA -0.158 4.180 4.340 -0.003 0.000 0.242 612 R C 2.391 178.527 176.300 -0.272 0.000 1.142 612 R CA 1.451 57.399 56.100 -0.253 0.000 0.960 612 R CB -1.062 29.083 30.300 -0.259 0.000 0.858 612 R HN 0.559 nan 8.270 nan 0.000 0.439 613 G N 0.845 109.478 108.800 -0.279 0.000 2.418 613 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.217 613 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.217 613 G C 1.439 176.123 174.900 -0.359 0.000 1.158 613 G CA 0.432 45.298 45.100 -0.390 0.000 0.771 613 G HN 0.092 nan 8.290 nan 0.000 0.545 614 M N 0.537 119.850 119.600 -0.479 0.000 2.254 614 M HA 0.054 4.532 4.480 -0.003 0.000 0.265 614 M C 2.223 178.075 176.300 -0.748 0.000 1.066 614 M CA 0.911 55.721 55.300 -0.816 0.000 1.123 614 M CB -0.850 30.724 32.600 -1.710 0.000 1.388 614 M HN 0.511 nan 8.290 nan 0.000 0.425 615 E N -0.338 119.566 120.200 -0.494 0.000 2.051 615 E HA -0.257 4.092 4.350 -0.003 0.000 0.192 615 E C 2.102 178.601 176.600 -0.168 0.000 0.991 615 E CA 1.333 57.614 56.400 -0.199 0.000 0.799 615 E CB -0.308 29.343 29.700 -0.082 0.000 0.748 615 E HN 0.495 nan 8.360 nan 0.000 0.449 616 Y N 0.762 120.888 120.300 -0.289 0.000 2.145 616 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 616 Y C 2.186 177.981 175.900 -0.175 0.000 1.145 616 Y CA 1.592 59.554 58.100 -0.228 0.000 1.148 616 Y CB -0.331 37.892 38.460 -0.396 0.000 0.981 616 Y HN 0.189 nan 8.280 nan 0.000 0.507 617 L N 0.959 122.050 121.223 -0.220 0.000 2.013 617 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 617 L C 2.485 179.240 176.870 -0.191 0.000 1.073 617 L CA 2.273 57.018 54.840 -0.158 0.000 0.753 617 L CB -1.456 40.591 42.059 -0.019 0.000 0.890 617 L HN 0.333 nan 8.230 nan 0.000 0.432 618 A N -1.120 121.559 122.820 -0.235 0.000 1.933 618 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 618 A C 2.454 179.811 177.584 -0.377 0.000 1.175 618 A CA 2.018 53.829 52.037 -0.377 0.000 0.628 618 A CB -1.091 17.683 19.000 -0.377 0.000 0.814 618 A HN 0.677 nan 8.150 nan 0.000 0.444 619 S N -1.026 114.491 115.700 -0.305 0.000 2.447 619 S HA -0.123 4.345 4.470 -0.003 0.000 0.233 619 S C 1.394 175.852 174.600 -0.236 0.000 1.006 619 S CA 1.123 59.177 58.200 -0.243 0.000 0.957 619 S CB -0.251 62.818 63.200 -0.217 0.000 0.773 619 S HN 0.511 nan 8.310 nan 0.000 0.507 620 Q N 1.156 120.764 119.800 -0.320 0.000 2.282 620 Q HA 0.255 4.593 4.340 -0.003 0.000 0.205 620 Q C -0.208 175.755 176.000 -0.062 0.000 0.915 620 Q CA 0.120 55.786 55.803 -0.228 0.000 0.949 620 Q CB -0.352 28.190 28.738 -0.327 0.000 1.035 620 Q HN 0.678 nan 8.270 nan 0.000 0.484 621 K N -0.565 119.841 120.400 0.010 0.000 3.071 621 K HA -0.190 4.129 4.320 -0.003 0.000 0.265 621 K C -0.343 176.373 176.600 0.194 0.000 1.060 621 K CA 0.559 56.945 56.287 0.165 0.000 0.767 621 K CB -2.138 30.422 32.500 0.100 0.000 1.241 621 K HN 0.367 nan 8.250 nan 0.000 0.486 622 C N 1.071 120.509 119.300 0.230 0.000 2.455 622 C HA 0.745 5.204 4.460 -0.003 0.000 0.320 622 C C -0.039 175.127 174.990 0.294 0.000 1.226 622 C CA -1.007 58.129 59.018 0.195 0.000 1.569 622 C CB 0.412 28.229 27.740 0.129 0.000 2.200 622 C HN 0.396 nan 8.230 nan 0.000 0.491 623 I N 4.581 125.272 120.570 0.202 0.000 2.362 623 I HA 0.374 4.543 4.170 -0.003 0.000 0.289 623 I C 1.063 177.259 176.117 0.132 0.000 0.994 623 I CA -0.396 61.050 61.300 0.242 0.000 1.158 623 I CB 1.050 39.176 38.000 0.209 0.000 1.315 623 I HN 0.803 nan 8.210 nan 0.000 0.451 624 H N 7.020 126.150 119.070 0.099 0.000 2.307 624 H HA 0.005 4.559 4.556 -0.003 0.000 0.303 624 H C 0.985 176.242 175.328 -0.119 0.000 1.073 624 H CA 2.223 58.248 56.048 -0.038 0.000 1.338 624 H CB 0.386 30.105 29.762 -0.073 0.000 1.389 624 H HN 0.833 nan 8.280 nan 0.000 0.503 625 R N -0.903 119.673 120.500 0.128 0.000 3.884 625 R HA -0.182 4.157 4.340 -0.003 0.000 0.464 625 R C -0.260 176.114 176.300 0.124 0.000 0.963 625 R CA 1.296 57.334 56.100 -0.103 0.000 1.408 625 R CB -1.473 28.522 30.300 -0.507 0.000 2.054 625 R HN 0.328 nan 8.270 nan 0.000 0.522 626 D N 0.081 120.693 120.400 0.354 0.000 2.837 626 D HA 0.173 4.811 4.640 -0.003 0.000 0.340 626 D C -1.017 175.325 176.300 0.070 0.000 1.451 626 D CA -0.418 53.690 54.000 0.180 0.000 0.798 626 D CB 0.386 41.221 40.800 0.058 0.000 1.169 626 D HN -0.014 nan 8.370 nan 0.000 0.449 627 L N 1.645 122.868 121.223 -0.000 0.000 2.477 627 L HA 0.574 4.912 4.340 -0.003 0.000 0.272 627 L C -0.154 176.656 176.870 -0.101 0.000 1.157 627 L CA 0.346 55.068 54.840 -0.197 0.000 0.889 627 L CB 0.386 42.441 42.059 -0.005 0.000 1.158 627 L HN 0.239 nan 8.230 nan 0.000 0.473 628 A N 3.632 126.337 122.820 -0.193 0.000 2.597 628 A HA 0.653 4.972 4.320 -0.003 0.000 0.292 628 A C 0.473 177.998 177.584 -0.099 0.000 1.057 628 A CA -0.128 51.783 52.037 -0.211 0.000 0.674 628 A CB 0.216 18.718 19.000 -0.830 0.000 1.278 628 A HN 0.877 nan 8.150 nan 0.000 0.416 629 A N 0.902 123.745 122.820 0.038 0.000 1.948 629 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 629 A C 1.903 179.471 177.584 -0.027 0.000 1.177 629 A CA 2.139 54.190 52.037 0.023 0.000 0.636 629 A CB -0.638 18.420 19.000 0.096 0.000 0.815 629 A HN 1.158 nan 8.150 nan 0.000 0.449 630 R N -0.497 119.968 120.500 -0.059 0.000 2.285 630 R HA 0.005 4.343 4.340 -0.003 0.000 0.213 630 R C 0.662 176.908 176.300 -0.091 0.000 1.068 630 R CA 1.609 57.667 56.100 -0.071 0.000 1.004 630 R CB -0.635 29.602 30.300 -0.104 0.000 0.873 630 R HN 0.609 nan 8.270 nan 0.000 0.467 631 N N 0.358 118.986 118.700 -0.120 0.000 2.238 631 N HA 0.144 4.882 4.740 -0.003 0.000 0.222 631 N C -1.294 174.157 175.510 -0.098 0.000 1.133 631 N CA -0.359 52.627 53.050 -0.106 0.000 0.854 631 N CB 1.328 39.740 38.487 -0.125 0.000 1.041 631 N HN -0.082 nan 8.380 nan 0.000 0.510 632 V N 1.913 121.776 119.914 -0.086 0.000 2.495 632 V HA 0.422 4.540 4.120 -0.003 0.000 0.298 632 V C -0.174 175.870 176.094 -0.083 0.000 1.031 632 V CA -0.657 61.594 62.300 -0.082 0.000 0.871 632 V CB 2.085 33.857 31.823 -0.085 0.000 0.988 632 V HN 0.111 nan 8.190 nan 0.000 0.432 633 L N 4.497 125.670 121.223 -0.083 0.000 2.334 633 L HA 0.741 5.079 4.340 -0.003 0.000 0.272 633 L C -0.499 176.270 176.870 -0.167 0.000 1.020 633 L CA -0.923 53.850 54.840 -0.112 0.000 0.812 633 L CB 2.072 44.079 42.059 -0.087 0.000 1.264 633 L HN 0.455 nan 8.230 nan 0.000 0.439 634 V N 1.307 121.081 119.914 -0.232 0.000 2.443 634 V HA 0.400 4.519 4.120 -0.003 0.000 0.293 634 V C 0.281 176.219 176.094 -0.261 0.000 1.021 634 V CA -0.260 61.852 62.300 -0.314 0.000 0.848 634 V CB 1.895 33.346 31.823 -0.620 0.000 0.998 634 V HN 0.944 nan 8.190 nan 0.000 0.424 635 T N 2.434 116.867 114.554 -0.202 0.000 2.652 635 T HA 0.170 4.518 4.350 -0.003 0.000 0.319 635 T C 1.045 175.666 174.700 -0.131 0.000 1.029 635 T CA 0.834 62.834 62.100 -0.167 0.000 0.990 635 T CB 0.580 69.380 68.868 -0.114 0.000 1.098 635 T HN 0.781 nan 8.240 nan 0.000 0.520 636 E N 0.492 120.637 120.200 -0.091 0.000 2.153 636 E HA -0.122 4.226 4.350 -0.003 0.000 0.194 636 E C 1.394 177.981 176.600 -0.022 0.000 0.988 636 E CA 1.264 57.639 56.400 -0.041 0.000 0.811 636 E CB -0.360 29.331 29.700 -0.015 0.000 0.746 636 E HN 0.603 nan 8.360 nan 0.000 0.466 637 N N 1.233 119.913 118.700 -0.033 0.000 2.313 637 N HA 0.015 4.754 4.740 -0.003 0.000 0.207 637 N C -0.577 174.916 175.510 -0.028 0.000 1.141 637 N CA 0.268 53.306 53.050 -0.020 0.000 0.830 637 N CB 0.152 38.628 38.487 -0.019 0.000 1.008 637 N HN 0.149 nan 8.380 nan 0.000 0.481 638 N N -0.120 118.547 118.700 -0.055 0.000 2.735 638 N HA -0.143 4.595 4.740 -0.003 0.000 0.248 638 N C -0.813 174.633 175.510 -0.106 0.000 1.083 638 N CA 0.393 53.386 53.050 -0.095 0.000 0.703 638 N CB -1.625 36.863 38.487 0.001 0.000 1.005 638 N HN 0.028 nan 8.380 nan 0.000 0.550 639 V N 1.341 121.192 119.914 -0.105 0.000 2.465 639 V HA 0.303 4.421 4.120 -0.003 0.000 0.279 639 V C 0.937 176.965 176.094 -0.109 0.000 1.045 639 V CA -0.509 61.743 62.300 -0.080 0.000 0.938 639 V CB 1.519 33.306 31.823 -0.059 0.000 0.986 639 V HN 0.108 nan 8.190 nan 0.000 0.467 640 M N 5.070 124.619 119.600 -0.085 0.000 2.200 640 M HA 0.417 4.896 4.480 -0.003 0.000 0.355 640 M C -0.247 176.024 176.300 -0.049 0.000 1.283 640 M CA 0.189 55.436 55.300 -0.090 0.000 1.124 640 M CB 0.099 32.661 32.600 -0.063 0.000 1.625 640 M HN 0.519 nan 8.290 nan 0.000 0.463 641 K N 3.639 124.008 120.400 -0.053 0.000 2.578 641 K HA 0.543 4.861 4.320 -0.003 0.000 0.250 641 K C -0.878 175.727 176.600 0.008 0.000 0.955 641 K CA -0.497 55.787 56.287 -0.005 0.000 0.825 641 K CB 2.067 34.563 32.500 -0.007 0.000 1.151 641 K HN 0.601 nan 8.250 nan 0.000 0.432 642 I N 2.882 123.475 120.570 0.039 0.000 2.618 642 I HA 0.071 4.239 4.170 -0.003 0.000 0.284 642 I C 0.547 176.734 176.117 0.118 0.000 1.146 642 I CA 0.408 61.714 61.300 0.010 0.000 1.425 642 I CB 0.708 38.709 38.000 0.001 0.000 1.383 642 I HN 0.720 nan 8.210 nan 0.000 0.562 643 A N 4.301 127.138 122.820 0.028 0.000 2.539 643 A HA 0.524 4.842 4.320 -0.003 0.000 0.272 643 A C -0.323 177.263 177.584 0.002 0.000 1.286 643 A CA -0.440 51.673 52.037 0.127 0.000 0.792 643 A CB 0.707 19.758 19.000 0.085 0.000 1.355 643 A HN 0.683 nan 8.150 nan 0.000 0.472 644 D N -1.513 118.938 120.400 0.085 0.000 3.205 644 D HA -0.154 4.484 4.640 -0.003 0.000 0.227 644 D C -0.699 175.513 176.300 -0.147 0.000 1.171 644 D CA 0.573 54.582 54.000 0.016 0.000 0.929 644 D CB -1.163 39.623 40.800 -0.024 0.000 0.900 644 D HN 0.396 nan 8.370 nan 0.000 0.404 645 F N 0.161 120.043 119.950 -0.114 0.000 2.676 645 F HA 0.306 4.831 4.527 -0.004 0.000 0.300 645 F C 2.335 178.007 175.800 -0.213 0.000 1.160 645 F CA 0.290 58.143 58.000 -0.246 0.000 1.401 645 F CB 0.210 39.105 39.000 -0.174 0.000 1.037 645 F HN 0.354 nan 8.300 nan 0.000 0.522 646 G N -0.155 108.606 108.800 -0.065 0.000 2.501 646 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.220 646 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.220 646 G C 1.360 176.199 174.900 -0.102 0.000 1.114 646 G CA 0.732 45.794 45.100 -0.064 0.000 0.757 646 G HN 0.467 nan 8.290 nan 0.000 0.559 647 L N -0.266 120.853 121.223 -0.173 0.000 2.966 647 L HA 0.417 4.755 4.340 -0.003 0.000 0.262 647 L C 1.403 178.146 176.870 -0.212 0.000 1.165 647 L CA -0.469 54.266 54.840 -0.176 0.000 0.978 647 L CB 0.483 42.440 42.059 -0.169 0.000 1.337 647 L HN 0.157 nan 8.230 nan 0.000 0.563 648 A N 1.073 123.756 122.820 -0.228 0.000 2.483 648 A HA 0.498 4.816 4.320 -0.003 0.000 0.238 648 A C 0.137 177.667 177.584 -0.090 0.000 1.070 648 A CA 0.368 52.305 52.037 -0.166 0.000 0.770 648 A CB 0.278 19.260 19.000 -0.030 0.000 1.008 648 A HN 0.214 nan 8.150 nan 0.000 0.497 649 R N 0.446 120.903 120.500 -0.071 0.000 2.831 649 R HA 0.352 4.690 4.340 -0.003 0.000 0.266 649 R C -1.378 174.914 176.300 -0.012 0.000 1.051 649 R CA -0.822 55.244 56.100 -0.057 0.000 0.943 649 R CB 1.196 31.438 30.300 -0.096 0.000 1.228 649 R HN 0.896 nan 8.270 nan 0.000 0.467 650 D N 1.135 121.527 120.400 -0.013 0.000 2.225 650 D HA 0.035 4.673 4.640 -0.003 0.000 0.248 650 D C 1.196 177.504 176.300 0.012 0.000 1.096 650 D CA -0.376 53.631 54.000 0.013 0.000 0.863 650 D CB 1.307 42.110 40.800 0.005 0.000 1.156 650 D HN 0.349 nan 8.370 nan 0.000 0.450 651 I N 4.562 125.150 120.570 0.030 0.000 2.367 651 I HA -0.314 3.855 4.170 -0.003 0.000 0.256 651 I C 1.394 177.544 176.117 0.055 0.000 1.132 651 I CA 1.464 62.770 61.300 0.009 0.000 1.397 651 I CB -0.222 37.752 38.000 -0.044 0.000 1.074 651 I HN 0.422 nan 8.210 nan 0.000 0.435 652 N N 0.203 118.937 118.700 0.056 0.000 2.424 652 N HA -0.063 4.676 4.740 -0.003 0.000 0.178 652 N C 0.591 176.107 175.510 0.011 0.000 1.060 652 N CA 0.321 53.426 53.050 0.091 0.000 0.901 652 N CB -0.391 38.141 38.487 0.076 0.000 0.979 652 N HN 0.366 nan 8.380 nan 0.000 0.451 653 N N 1.317 119.988 118.700 -0.048 0.000 3.322 653 N HA 0.148 4.886 4.740 -0.003 0.000 0.290 653 N C -1.392 173.999 175.510 -0.198 0.000 1.297 653 N CA 0.043 53.024 53.050 -0.116 0.000 1.167 653 N CB -0.130 38.310 38.487 -0.077 0.000 1.434 653 N HN -0.048 nan 8.380 nan 0.000 0.526 654 I N 0.403 120.742 120.570 -0.384 0.000 2.534 654 I HA 0.171 4.340 4.170 -0.003 0.000 0.288 654 I C -0.391 175.241 176.117 -0.809 0.000 1.077 654 I CA -0.692 60.330 61.300 -0.464 0.000 1.051 654 I CB 1.914 39.733 38.000 -0.302 0.000 1.234 654 I HN 0.138 nan 8.210 nan 0.000 0.425 655 D N 6.487 126.615 120.400 -0.455 0.000 2.541 655 D HA 0.047 4.686 4.640 -0.003 0.000 0.231 655 D C -0.373 175.745 176.300 -0.304 0.000 1.163 655 D CA 0.013 53.797 54.000 -0.360 0.000 1.077 655 D CB -0.169 40.531 40.800 -0.168 0.000 1.110 655 D HN 0.138 nan 8.370 nan 0.000 0.499 656 Y N 1.359 121.546 120.300 -0.188 0.000 2.865 656 Y HA -0.137 4.412 4.550 -0.001 0.000 0.338 656 Y C 1.160 176.833 175.900 -0.378 0.000 1.269 656 Y CA 0.118 57.943 58.100 -0.458 0.000 1.585 656 Y CB -0.587 37.497 38.460 -0.626 0.000 1.224 656 Y HN 0.377 nan 8.280 nan 0.000 0.554 657 Y N -0.735 119.662 120.300 0.161 0.000 4.894 657 Y HA -0.363 4.184 4.550 -0.005 0.000 0.270 657 Y C 1.311 177.248 175.900 0.061 0.000 0.930 657 Y CA 0.414 58.575 58.100 0.101 0.000 1.814 657 Y CB -1.667 36.852 38.460 0.098 0.000 1.235 657 Y HN 0.613 nan 8.280 nan 0.000 0.480 658 K N 2.063 122.543 120.400 0.133 0.000 2.326 658 K HA 0.645 4.964 4.320 -0.003 0.000 0.275 658 K C 0.815 177.452 176.600 0.061 0.000 1.018 658 K CA 0.453 56.786 56.287 0.077 0.000 0.962 658 K CB 0.312 32.825 32.500 0.021 0.000 0.953 658 K HN 0.412 nan 8.250 nan 0.000 0.475 659 K N 0.512 120.941 120.400 0.048 0.000 2.283 659 K HA -0.089 4.230 4.320 -0.003 0.000 0.202 659 K C 2.116 178.721 176.600 0.008 0.000 1.048 659 K CA 2.215 58.522 56.287 0.033 0.000 0.948 659 K CB -0.794 31.721 32.500 0.025 0.000 0.742 659 K HN 1.048 nan 8.250 nan 0.000 0.458 660 T N -2.529 112.024 114.554 -0.001 0.000 3.129 660 T HA 0.075 4.423 4.350 -0.003 0.000 0.251 660 T C 0.891 175.575 174.700 -0.027 0.000 1.117 660 T CA 0.430 62.520 62.100 -0.017 0.000 1.034 660 T CB -0.288 68.567 68.868 -0.020 0.000 0.968 660 T HN 0.256 nan 8.240 nan 0.000 0.526 661 T N 3.891 118.432 114.554 -0.021 0.000 2.907 661 T HA 0.238 4.587 4.350 -0.003 0.000 0.298 661 T C 0.432 175.121 174.700 -0.019 0.000 1.017 661 T CA -0.372 61.710 62.100 -0.031 0.000 1.118 661 T CB 0.311 69.160 68.868 -0.033 0.000 0.948 661 T HN 0.390 nan 8.240 nan 0.000 0.531 662 N N 0.898 119.581 118.700 -0.029 0.000 2.741 662 N HA -0.152 4.586 4.740 -0.003 0.000 0.250 662 N C 1.136 176.628 175.510 -0.029 0.000 1.115 662 N CA 0.979 54.020 53.050 -0.015 0.000 0.724 662 N CB -1.308 37.212 38.487 0.054 0.000 1.090 662 N HN 0.887 nan 8.380 nan 0.000 0.558 663 G N -0.615 108.160 108.800 -0.042 0.000 2.712 663 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.212 663 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.212 663 G C 1.240 176.113 174.900 -0.046 0.000 1.142 663 G CA 0.086 45.155 45.100 -0.051 0.000 0.789 663 G HN 0.341 nan 8.290 nan 0.000 0.535 664 R N -0.226 120.249 120.500 -0.041 0.000 2.586 664 R HA 0.324 4.663 4.340 -0.003 0.000 0.336 664 R C -0.424 175.862 176.300 -0.023 0.000 1.060 664 R CA -0.220 55.859 56.100 -0.035 0.000 1.079 664 R CB 0.324 30.598 30.300 -0.043 0.000 1.317 664 R HN 0.227 nan 8.270 nan 0.000 0.568 665 L N 1.835 123.056 121.223 -0.003 0.000 2.295 665 L HA 0.420 4.759 4.340 -0.003 0.000 0.285 665 L C -2.171 174.752 176.870 0.089 0.000 1.035 665 L CA -2.369 52.494 54.840 0.038 0.000 0.806 665 L CB 1.049 43.152 42.059 0.074 0.000 1.214 665 L HN -0.291 nan 8.230 nan 0.000 0.426 666 P HA -0.051 nan 4.420 nan 0.000 0.258 666 P C 1.080 178.583 177.300 0.338 0.000 1.187 666 P CA 0.028 63.258 63.100 0.216 0.000 0.767 666 P CB 0.652 32.456 31.700 0.174 0.000 0.770 667 V N 4.803 124.862 119.914 0.243 0.000 2.317 667 V HA -0.302 3.816 4.120 -0.003 0.000 0.251 667 V C 1.935 178.216 176.094 0.312 0.000 1.065 667 V CA 1.862 64.297 62.300 0.224 0.000 1.049 667 V CB -0.771 31.108 31.823 0.094 0.000 0.651 667 V HN 0.617 nan 8.190 nan 0.000 0.450 668 K N -1.631 118.955 120.400 0.310 0.000 2.504 668 K HA -0.110 4.208 4.320 -0.003 0.000 0.195 668 K C 1.419 178.067 176.600 0.080 0.000 1.036 668 K CA 0.842 57.206 56.287 0.127 0.000 0.984 668 K CB -0.066 32.371 32.500 -0.104 0.000 0.788 668 K HN 0.601 nan 8.250 nan 0.000 0.488 669 W N 0.215 121.685 121.300 0.283 0.000 2.870 669 W HA 0.258 4.916 4.660 -0.004 0.000 0.358 669 W C 0.207 176.955 176.519 0.382 0.000 1.043 669 W CA -0.636 56.912 57.345 0.338 0.000 1.692 669 W CB 0.315 29.926 29.460 0.252 0.000 1.100 669 W HN -0.012 nan 8.180 nan 0.000 0.557 670 M N 1.535 121.393 119.600 0.431 0.000 2.188 670 M HA 0.518 4.996 4.480 -0.003 0.000 0.357 670 M C 0.422 176.519 176.300 -0.339 0.000 1.204 670 M CA 0.056 55.476 55.300 0.200 0.000 1.095 670 M CB 1.091 33.830 32.600 0.232 0.000 1.604 670 M HN -0.123 nan 8.290 nan 0.000 0.464 671 A N 6.878 129.391 122.820 -0.511 0.000 2.477 671 A HA 0.319 4.637 4.320 -0.003 0.000 0.246 671 A C -2.122 174.964 177.584 -0.829 0.000 1.078 671 A CA -1.214 50.153 52.037 -1.116 0.000 0.770 671 A CB -0.454 18.251 19.000 -0.491 0.000 1.011 671 A HN 0.764 nan 8.150 nan 0.000 0.494 672 P HA -0.247 nan 4.420 nan 0.000 0.215 672 P C 1.447 178.545 177.300 -0.338 0.000 1.157 672 P CA 1.737 64.403 63.100 -0.723 0.000 0.874 672 P CB 0.085 31.502 31.700 -0.471 0.000 0.790 673 E N 0.297 120.396 120.200 -0.168 0.000 2.209 673 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 673 E C 1.856 178.443 176.600 -0.023 0.000 0.993 673 E CA 1.730 58.126 56.400 -0.006 0.000 0.819 673 E CB -1.229 28.468 29.700 -0.004 0.000 0.745 673 E HN 0.162 nan 8.360 nan 0.000 0.477 674 A N 1.597 124.360 122.820 -0.094 0.000 1.978 674 A HA -0.014 4.304 4.320 -0.003 0.000 0.220 674 A C 2.651 180.238 177.584 0.005 0.000 1.170 674 A CA 2.807 54.849 52.037 0.008 0.000 0.636 674 A CB -0.809 18.235 19.000 0.073 0.000 0.810 674 A HN 0.397 nan 8.150 nan 0.000 0.448 675 L N -2.945 118.226 121.223 -0.088 0.000 2.262 675 L HA 0.357 4.695 4.340 -0.003 0.000 0.197 675 L C 2.460 179.300 176.870 -0.049 0.000 1.073 675 L CA 1.281 56.026 54.840 -0.160 0.000 0.800 675 L CB -1.912 39.907 42.059 -0.400 0.000 0.987 675 L HN 0.348 nan 8.230 nan 0.000 0.470 676 F N 1.129 121.162 119.950 0.138 0.000 2.161 676 F HA -0.121 4.403 4.527 -0.005 0.000 0.300 676 F C 1.911 177.762 175.800 0.085 0.000 1.089 676 F CA 1.459 59.517 58.000 0.095 0.000 1.282 676 F CB -0.503 38.545 39.000 0.080 0.000 1.010 676 F HN 0.383 nan 8.300 nan 0.000 0.485 677 D N -1.284 119.274 120.400 0.263 0.000 2.469 677 D HA 0.071 4.709 4.640 -0.003 0.000 0.213 677 D C 0.218 176.681 176.300 0.272 0.000 1.135 677 D CA 0.076 54.232 54.000 0.259 0.000 0.834 677 D CB 0.319 41.272 40.800 0.256 0.000 1.009 677 D HN -0.056 nan 8.370 nan 0.000 0.507 678 R N 0.343 120.944 120.500 0.168 0.000 3.332 678 R HA -0.116 4.222 4.340 -0.003 0.000 0.263 678 R C -0.155 176.197 176.300 0.087 0.000 1.053 678 R CA 0.337 56.509 56.100 0.120 0.000 0.705 678 R CB -2.932 27.448 30.300 0.133 0.000 1.166 678 R HN 0.279 nan 8.270 nan 0.000 0.427 679 V N -3.600 116.372 119.914 0.098 0.000 3.102 679 V HA 0.875 4.994 4.120 -0.003 0.000 0.312 679 V C -0.729 175.446 176.094 0.135 0.000 1.135 679 V CA -1.159 61.192 62.300 0.086 0.000 1.022 679 V CB 3.200 35.059 31.823 0.060 0.000 1.056 679 V HN 0.185 nan 8.190 nan 0.000 0.436 680 Y N 1.158 121.472 120.300 0.023 0.000 2.313 680 Y HA 0.623 5.173 4.550 0.001 0.000 0.320 680 Y C -0.063 175.838 175.900 0.001 0.000 1.171 680 Y CA 0.373 58.484 58.100 0.019 0.000 1.093 680 Y CB 1.836 40.302 38.460 0.010 0.000 1.224 680 Y HN 1.239 nan 8.280 nan 0.000 0.421 681 T N -0.468 114.027 114.554 -0.098 0.000 2.773 681 T HA 0.296 4.644 4.350 -0.003 0.000 0.278 681 T C 0.687 175.360 174.700 -0.046 0.000 1.011 681 T CA -0.542 61.516 62.100 -0.070 0.000 1.014 681 T CB 1.134 69.968 68.868 -0.057 0.000 1.293 681 T HN 0.658 nan 8.240 nan 0.000 0.554 682 H N 0.169 119.314 119.070 0.127 0.000 2.456 682 H HA -0.010 4.543 4.556 -0.006 0.000 0.296 682 H C 2.104 177.478 175.328 0.078 0.000 1.079 682 H CA 1.392 57.545 56.048 0.175 0.000 1.322 682 H CB 0.021 29.883 29.762 0.166 0.000 1.388 682 H HN 0.498 nan 8.280 nan 0.000 0.538 683 Q N 0.143 120.000 119.800 0.094 0.000 2.364 683 Q HA -0.013 4.326 4.340 -0.003 0.000 0.207 683 Q C 2.263 178.271 176.000 0.012 0.000 0.970 683 Q CA 0.386 56.198 55.803 0.015 0.000 0.888 683 Q CB 0.001 28.750 28.738 0.019 0.000 0.951 683 Q HN 0.312 nan 8.270 nan 0.000 0.469 684 S N 1.138 116.768 115.700 -0.116 0.000 2.387 684 S HA -0.086 4.382 4.470 -0.003 0.000 0.226 684 S C 1.306 175.916 174.600 0.017 0.000 1.026 684 S CA 0.797 58.816 58.200 -0.302 0.000 0.972 684 S CB 0.013 62.484 63.200 -1.215 0.000 0.814 684 S HN 0.309 nan 8.310 nan 0.000 0.477 685 D N 1.187 121.715 120.400 0.214 0.000 2.144 685 D HA -0.077 4.562 4.640 -0.003 0.000 0.200 685 D C 2.134 178.745 176.300 0.517 0.000 0.978 685 D CA 1.029 55.341 54.000 0.520 0.000 0.833 685 D CB -0.405 40.807 40.800 0.687 0.000 0.961 685 D HN 0.371 nan 8.370 nan 0.000 0.470 686 V N -0.471 119.556 119.914 0.187 0.000 2.515 686 V HA -0.114 4.004 4.120 -0.003 0.000 0.250 686 V C 2.061 178.303 176.094 0.246 0.000 1.058 686 V CA 1.101 63.375 62.300 -0.043 0.000 1.064 686 V CB -0.653 30.849 31.823 -0.535 0.000 0.675 686 V HN 0.298 nan 8.190 nan 0.000 0.461 687 W N 1.701 123.092 121.300 0.152 0.000 2.333 687 W HA -0.194 4.461 4.660 -0.008 0.000 0.316 687 W C 2.404 179.165 176.519 0.403 0.000 1.215 687 W CA 2.610 60.121 57.345 0.277 0.000 1.278 687 W CB -0.891 28.689 29.460 0.199 0.000 1.154 687 W HN 0.443 nan 8.180 nan 0.000 0.486 688 S N 0.862 116.997 115.700 0.726 0.000 2.383 688 S HA -0.247 4.222 4.470 -0.003 0.000 0.229 688 S C 1.589 176.497 174.600 0.514 0.000 1.030 688 S CA 1.649 60.248 58.200 0.665 0.000 1.002 688 S CB -1.132 62.434 63.200 0.609 0.000 0.829 688 S HN 0.321 nan 8.310 nan 0.000 0.467 689 F N 2.623 122.782 119.950 0.348 0.000 2.161 689 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 689 F C 2.275 178.176 175.800 0.169 0.000 1.089 689 F CA 1.146 59.312 58.000 0.276 0.000 1.282 689 F CB -0.918 38.292 39.000 0.349 0.000 1.010 689 F HN 0.226 nan 8.300 nan 0.000 0.485 690 G N -0.144 108.752 108.800 0.160 0.000 2.446 690 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 690 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 690 G C 1.748 176.748 174.900 0.167 0.000 1.168 690 G CA 1.323 46.312 45.100 -0.185 0.000 0.771 690 G HN 0.322 nan 8.290 nan 0.000 0.551 691 V N 0.977 121.166 119.914 0.458 0.000 2.332 691 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 691 V C 2.694 178.974 176.094 0.309 0.000 1.055 691 V CA 1.671 64.173 62.300 0.336 0.000 1.038 691 V CB -0.627 31.243 31.823 0.079 0.000 0.651 691 V HN 0.358 nan 8.190 nan 0.000 0.450 692 L N -0.525 120.844 121.223 0.244 0.000 2.079 692 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 692 L C 2.284 179.158 176.870 0.006 0.000 1.081 692 L CA 2.010 56.925 54.840 0.124 0.000 0.752 692 L CB -0.546 41.476 42.059 -0.062 0.000 0.896 692 L HN 0.223 nan 8.230 nan 0.000 0.433 693 M N -2.406 117.136 119.600 -0.098 0.000 2.117 693 M HA -0.258 4.220 4.480 -0.003 0.000 0.262 693 M C 2.182 178.633 176.300 0.253 0.000 1.065 693 M CA 2.198 57.504 55.300 0.010 0.000 1.114 693 M CB -0.599 31.974 32.600 -0.045 0.000 1.361 693 M HN 0.528 nan 8.290 nan 0.000 0.408 694 W N 1.548 122.909 121.300 0.102 0.000 2.388 694 W HA -0.158 4.500 4.660 -0.004 0.000 0.294 694 W C 1.984 178.571 176.519 0.112 0.000 1.212 694 W CA 1.508 58.944 57.345 0.153 0.000 1.271 694 W CB 0.008 29.581 29.460 0.189 0.000 1.126 694 W HN 0.204 nan 8.180 nan 0.000 0.535 695 E N 0.068 120.492 120.200 0.374 0.000 2.072 695 E HA -0.236 4.113 4.350 -0.003 0.000 0.191 695 E C 2.102 178.707 176.600 0.009 0.000 0.985 695 E CA 1.696 58.232 56.400 0.227 0.000 0.801 695 E CB -0.438 29.446 29.700 0.307 0.000 0.750 695 E HN 0.365 nan 8.360 nan 0.000 0.452 696 I N 0.318 120.876 120.570 -0.020 0.000 2.113 696 I HA -0.254 3.914 4.170 -0.003 0.000 0.238 696 I C 1.946 177.874 176.117 -0.316 0.000 1.070 696 I CA 1.260 62.449 61.300 -0.184 0.000 1.332 696 I CB -0.265 37.569 38.000 -0.276 0.000 1.044 696 I HN 0.030 nan 8.210 nan 0.000 0.402 697 F N 0.855 120.723 119.950 -0.137 0.000 2.641 697 F HA -0.113 4.412 4.527 -0.002 0.000 0.298 697 F C 2.376 178.023 175.800 -0.255 0.000 1.146 697 F CA 1.237 59.142 58.000 -0.159 0.000 1.464 697 F CB -0.601 38.327 39.000 -0.121 0.000 1.101 697 F HN 0.174 nan 8.300 nan 0.000 0.585 698 T N -3.252 111.136 114.554 -0.277 0.000 3.105 698 T HA 0.231 4.579 4.350 -0.003 0.000 0.253 698 T C 0.707 175.273 174.700 -0.223 0.000 1.047 698 T CA -0.178 61.690 62.100 -0.386 0.000 0.944 698 T CB -0.471 67.906 68.868 -0.820 0.000 1.016 698 T HN 0.170 nan 8.240 nan 0.000 0.544 699 L N 0.905 122.027 121.223 -0.169 0.000 3.597 699 L HA -0.186 4.152 4.340 -0.003 0.000 0.440 699 L C 1.159 177.990 176.870 -0.065 0.000 1.277 699 L CA 0.446 55.218 54.840 -0.113 0.000 0.852 699 L CB -2.162 39.838 42.059 -0.098 0.000 1.708 699 L HN 0.742 nan 8.230 nan 0.000 0.885 700 G N -1.174 107.604 108.800 -0.037 0.000 2.132 700 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.228 700 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.228 700 G C 0.565 175.507 174.900 0.070 0.000 1.000 700 G CA 0.126 45.249 45.100 0.038 0.000 0.693 700 G HN 1.094 nan 8.290 nan 0.000 0.515 701 G N -0.229 108.581 108.800 0.017 0.000 2.569 701 G HA2 0.503 4.461 3.960 -0.003 0.000 0.249 701 G HA3 0.503 4.461 3.960 -0.003 0.000 0.249 701 G C 0.342 175.442 174.900 0.333 0.000 1.216 701 G CA 0.595 45.749 45.100 0.090 0.000 0.845 701 G HN 0.834 nan 8.290 nan 0.000 0.568 702 S N 2.765 118.665 115.700 0.334 0.000 2.465 702 S HA 0.376 4.844 4.470 -0.003 0.000 0.279 702 S C -1.920 172.814 174.600 0.223 0.000 1.201 702 S CA -0.790 57.583 58.200 0.288 0.000 1.053 702 S CB 1.517 64.835 63.200 0.196 0.000 0.953 702 S HN 0.556 nan 8.310 nan 0.000 0.488 703 P HA -0.002 nan 4.420 nan 0.000 0.267 703 P C -0.813 176.190 177.300 -0.496 0.000 1.200 703 P CA 0.022 62.685 63.100 -0.728 0.000 0.772 703 P CB -0.084 31.059 31.700 -0.929 0.000 0.855 704 Y N -0.635 119.327 120.300 -0.563 0.000 3.001 704 Y HA -0.165 4.382 4.550 -0.004 0.000 0.199 704 Y C -1.430 174.390 175.900 -0.134 0.000 1.320 704 Y CA -0.168 57.758 58.100 -0.290 0.000 0.974 704 Y CB -2.649 35.668 38.460 -0.239 0.000 1.291 704 Y HN 0.413 nan 8.280 nan 0.000 0.465 705 P HA 0.190 nan 4.420 nan 0.000 0.263 705 P C 1.195 178.537 177.300 0.070 0.000 1.195 705 P CA 1.671 64.817 63.100 0.077 0.000 0.762 705 P CB 1.294 33.070 31.700 0.127 0.000 0.799 706 G N 3.223 112.059 108.800 0.060 0.000 2.199 706 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.254 706 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.254 706 G C 0.058 174.973 174.900 0.024 0.000 0.982 706 G CA -0.216 44.909 45.100 0.041 0.000 0.632 706 G HN 0.533 nan 8.290 nan 0.000 0.529 707 I N 3.508 124.095 120.570 0.027 0.000 2.328 707 I HA 0.312 4.481 4.170 -0.003 0.000 0.287 707 I C -1.714 174.402 176.117 -0.002 0.000 1.012 707 I CA -2.303 58.993 61.300 -0.007 0.000 1.195 707 I CB 1.643 39.623 38.000 -0.034 0.000 1.350 707 I HN -0.071 nan 8.210 nan 0.000 0.464 708 P HA -0.013 nan 4.420 nan 0.000 0.271 708 P C 1.126 178.422 177.300 -0.007 0.000 1.218 708 P CA -0.204 62.898 63.100 0.003 0.000 0.780 708 P CB 1.427 33.128 31.700 0.002 0.000 0.901 709 V N 0.725 120.644 119.914 0.009 0.000 2.453 709 V HA -0.281 3.837 4.120 -0.003 0.000 0.252 709 V C 1.925 178.018 176.094 -0.003 0.000 1.068 709 V CA 1.933 64.238 62.300 0.008 0.000 1.070 709 V CB -1.655 30.182 31.823 0.025 0.000 0.664 709 V HN 0.361 nan 8.190 nan 0.000 0.461 710 E N 1.734 121.929 120.200 -0.009 0.000 2.118 710 E HA -0.207 4.142 4.350 -0.003 0.000 0.195 710 E C 2.140 178.741 176.600 0.001 0.000 0.992 710 E CA 1.953 58.346 56.400 -0.012 0.000 0.804 710 E CB -0.285 29.408 29.700 -0.011 0.000 0.741 710 E HN 0.993 nan 8.360 nan 0.000 0.458 711 E N 0.031 120.227 120.200 -0.005 0.000 2.481 711 E HA 0.035 4.383 4.350 -0.003 0.000 0.198 711 E C 1.603 178.194 176.600 -0.015 0.000 1.027 711 E CA -0.125 56.272 56.400 -0.006 0.000 0.900 711 E CB 0.075 29.759 29.700 -0.027 0.000 0.993 711 E HN 0.126 nan 8.360 nan 0.000 0.482 712 L N 0.600 121.815 121.223 -0.013 0.000 2.017 712 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 712 L C 1.822 178.689 176.870 -0.004 0.000 1.073 712 L CA 1.725 56.514 54.840 -0.084 0.000 0.745 712 L CB -0.526 41.459 42.059 -0.123 0.000 0.894 712 L HN 0.021 nan 8.230 nan 0.000 0.432 713 F N 0.300 120.192 119.950 -0.097 0.000 2.293 713 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 713 F C 2.535 178.394 175.800 0.098 0.000 1.086 713 F CA 1.618 59.624 58.000 0.010 0.000 1.375 713 F CB -0.565 38.456 39.000 0.035 0.000 1.045 713 F HN 0.179 nan 8.300 nan 0.000 0.516 714 K N 0.411 120.918 120.400 0.178 0.000 2.097 714 K HA -0.121 4.197 4.320 -0.003 0.000 0.205 714 K C 1.983 178.601 176.600 0.029 0.000 1.050 714 K CA 1.078 57.419 56.287 0.091 0.000 0.938 714 K CB -0.177 32.352 32.500 0.049 0.000 0.718 714 K HN 0.264 nan 8.250 nan 0.000 0.442 715 L N 0.599 121.816 121.223 -0.010 0.000 2.056 715 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 715 L C 2.269 179.154 176.870 0.025 0.000 1.078 715 L CA 0.393 55.216 54.840 -0.029 0.000 0.749 715 L CB -0.356 41.616 42.059 -0.144 0.000 0.901 715 L HN 0.173 nan 8.230 nan 0.000 0.433 716 L N 0.243 121.438 121.223 -0.046 0.000 2.131 716 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 716 L C 2.509 179.377 176.870 -0.003 0.000 1.092 716 L CA 1.665 56.466 54.840 -0.066 0.000 0.759 716 L CB -0.773 41.099 42.059 -0.313 0.000 0.903 716 L HN 0.200 nan 8.230 nan 0.000 0.435 717 K N -0.237 120.169 120.400 0.010 0.000 2.148 717 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 717 K C 1.549 178.145 176.600 -0.006 0.000 1.050 717 K CA 1.148 57.430 56.287 -0.010 0.000 0.942 717 K CB 0.091 32.554 32.500 -0.062 0.000 0.724 717 K HN 0.391 nan 8.250 nan 0.000 0.446 718 E N -1.041 119.169 120.200 0.016 0.000 2.502 718 E HA 0.054 4.403 4.350 -0.003 0.000 0.194 718 E C 0.626 177.257 176.600 0.052 0.000 1.062 718 E CA 0.417 56.832 56.400 0.025 0.000 0.867 718 E CB 0.505 30.220 29.700 0.025 0.000 0.888 718 E HN 0.564 nan 8.360 nan 0.000 0.510 719 G N 1.939 110.781 108.800 0.069 0.000 2.159 719 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.227 719 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.227 719 G C 0.003 174.959 174.900 0.094 0.000 0.986 719 G CA 0.075 45.225 45.100 0.083 0.000 0.651 719 G HN 0.485 nan 8.290 nan 0.000 0.523 720 H N 1.542 120.623 119.070 0.018 0.000 2.848 720 H HA 0.666 5.221 4.556 -0.002 0.000 0.341 720 H C 0.601 175.938 175.328 0.016 0.000 1.060 720 H CA 0.429 56.486 56.048 0.014 0.000 1.444 720 H CB 0.451 30.203 29.762 -0.017 0.000 1.446 720 H HN 0.241 nan 8.280 nan 0.000 0.583 721 R N 4.385 124.474 120.500 -0.685 0.000 2.740 721 R HA 0.244 4.582 4.340 -0.003 0.000 0.273 721 R C -0.432 175.520 176.300 -0.580 0.000 0.998 721 R CA -1.027 54.768 56.100 -0.507 0.000 0.900 721 R CB 1.572 31.789 30.300 -0.139 0.000 1.223 721 R HN 0.740 nan 8.270 nan 0.000 0.466 722 M N 1.536 120.807 119.600 -0.547 0.000 2.252 722 M HA 0.048 4.526 4.480 -0.003 0.000 0.333 722 M C 0.051 176.412 176.300 0.102 0.000 1.111 722 M CA 0.434 55.508 55.300 -0.376 0.000 1.140 722 M CB 0.324 32.372 32.600 -0.920 0.000 1.538 722 M HN 0.267 nan 8.290 nan 0.000 0.448 723 D N 2.016 122.501 120.400 0.142 0.000 2.371 723 D HA 0.108 4.746 4.640 -0.003 0.000 0.242 723 D C -0.135 176.210 176.300 0.075 0.000 1.218 723 D CA -0.098 53.986 54.000 0.141 0.000 0.945 723 D CB 0.544 41.389 40.800 0.076 0.000 1.137 723 D HN 0.364 nan 8.370 nan 0.000 0.464 724 K N 0.922 120.985 120.400 -0.560 0.000 2.412 724 K HA 0.154 4.472 4.320 -0.003 0.000 0.281 724 K C -2.363 174.077 176.600 -0.267 0.000 1.027 724 K CA -1.034 54.712 56.287 -0.902 0.000 0.989 724 K CB 0.241 32.008 32.500 -1.221 0.000 0.935 724 K HN 0.061 nan 8.250 nan 0.000 0.475 725 P HA 0.070 nan 4.420 nan 0.000 0.276 725 P C -1.224 175.990 177.300 -0.143 0.000 1.230 725 P CA -0.270 62.710 63.100 -0.198 0.000 0.776 725 P CB 1.358 32.875 31.700 -0.305 0.000 0.888 726 A N 3.167 125.921 122.820 -0.110 0.000 2.406 726 A HA 0.189 4.507 4.320 -0.003 0.000 0.243 726 A C 0.645 178.204 177.584 -0.041 0.000 1.082 726 A CA -0.157 51.834 52.037 -0.076 0.000 0.786 726 A CB -0.488 18.477 19.000 -0.059 0.000 1.029 726 A HN 0.743 nan 8.150 nan 0.000 0.495 727 N N -1.908 116.777 118.700 -0.026 0.000 2.758 727 N HA -0.167 4.571 4.740 -0.003 0.000 0.248 727 N C -0.661 174.921 175.510 0.120 0.000 1.076 727 N CA 1.212 54.279 53.050 0.028 0.000 0.696 727 N CB -1.856 36.659 38.487 0.046 0.000 0.979 727 N HN 1.024 nan 8.380 nan 0.000 0.550 728 C N -0.141 119.174 119.300 0.025 0.000 2.880 728 C HA 0.481 4.939 4.460 -0.003 0.000 0.320 728 C C 0.651 175.587 174.990 -0.089 0.000 1.176 728 C CA -0.337 58.670 59.018 -0.018 0.000 1.390 728 C CB 1.671 29.327 27.740 -0.141 0.000 1.846 728 C HN 0.412 nan 8.230 nan 0.000 0.478 729 T N 4.532 119.041 114.554 -0.075 0.000 2.918 729 T HA 0.113 4.461 4.350 -0.003 0.000 0.302 729 T C 1.397 176.066 174.700 -0.051 0.000 1.045 729 T CA 0.225 62.277 62.100 -0.081 0.000 1.114 729 T CB 0.523 69.386 68.868 -0.009 0.000 0.965 729 T HN 0.813 nan 8.240 nan 0.000 0.540 730 N N 2.192 120.874 118.700 -0.030 0.000 2.149 730 N HA -0.112 4.627 4.740 -0.003 0.000 0.188 730 N C 1.828 177.361 175.510 0.039 0.000 1.019 730 N CA 1.010 54.077 53.050 0.028 0.000 0.857 730 N CB -0.176 38.321 38.487 0.016 0.000 0.997 730 N HN 0.736 nan 8.380 nan 0.000 0.426 731 E N 0.867 121.068 120.200 0.000 0.000 2.038 731 E HA -0.131 4.218 4.350 -0.003 0.000 0.195 731 E C 2.020 178.596 176.600 -0.040 0.000 1.000 731 E CA 0.809 57.202 56.400 -0.012 0.000 0.803 731 E CB -0.091 29.609 29.700 -0.000 0.000 0.750 731 E HN 0.255 nan 8.360 nan 0.000 0.448 732 L N 0.031 121.217 121.223 -0.060 0.000 2.083 732 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 732 L C 2.580 179.363 176.870 -0.145 0.000 1.083 732 L CA 1.276 56.029 54.840 -0.146 0.000 0.752 732 L CB -0.468 41.393 42.059 -0.330 0.000 0.899 732 L HN 0.319 nan 8.230 nan 0.000 0.433 733 Y N 0.101 120.272 120.300 -0.215 0.000 2.293 733 Y HA -0.211 4.340 4.550 0.001 0.000 0.291 733 Y C 2.433 178.215 175.900 -0.197 0.000 1.137 733 Y CA 1.308 59.294 58.100 -0.190 0.000 1.202 733 Y CB -0.169 38.224 38.460 -0.111 0.000 0.990 733 Y HN 0.074 nan 8.280 nan 0.000 0.537 734 M N -0.742 118.732 119.600 -0.210 0.000 2.175 734 M HA -0.234 4.244 4.480 -0.003 0.000 0.264 734 M C 2.456 178.554 176.300 -0.338 0.000 1.063 734 M CA 2.022 57.156 55.300 -0.278 0.000 1.119 734 M CB -0.292 32.239 32.600 -0.115 0.000 1.377 734 M HN 0.443 nan 8.290 nan 0.000 0.415 735 M N 0.136 119.574 119.600 -0.270 0.000 2.086 735 M HA -0.252 4.226 4.480 -0.003 0.000 0.261 735 M C 2.148 178.180 176.300 -0.446 0.000 1.067 735 M CA 1.778 56.921 55.300 -0.263 0.000 1.116 735 M CB -0.042 32.469 32.600 -0.147 0.000 1.348 735 M HN 0.237 nan 8.290 nan 0.000 0.407 736 M N -0.255 118.998 119.600 -0.578 0.000 2.065 736 M HA -0.240 4.238 4.480 -0.003 0.000 0.259 736 M C 2.171 177.625 176.300 -1.411 0.000 1.069 736 M CA 1.661 56.349 55.300 -1.021 0.000 1.110 736 M CB -0.546 31.466 32.600 -0.980 0.000 1.328 736 M HN 0.224 nan 8.290 nan 0.000 0.405 737 R N 0.559 120.424 120.500 -1.058 0.000 2.091 737 R HA -0.140 4.198 4.340 -0.003 0.000 0.238 737 R C 1.628 177.470 176.300 -0.763 0.000 1.136 737 R CA 1.432 57.092 56.100 -0.733 0.000 0.959 737 R CB -1.259 28.702 30.300 -0.564 0.000 0.856 737 R HN 0.470 nan 8.270 nan 0.000 0.437 738 D N 0.459 120.404 120.400 -0.759 0.000 2.104 738 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 738 D C 2.001 177.835 176.300 -0.777 0.000 0.994 738 D CA 1.178 54.631 54.000 -0.911 0.000 0.830 738 D CB -0.456 40.109 40.800 -0.392 0.000 0.959 738 D HN 0.190 nan 8.370 nan 0.000 0.452 739 C N 0.301 119.232 119.300 -0.616 0.000 2.411 739 C HA -0.141 4.317 4.460 -0.003 0.000 0.279 739 C C 1.725 176.508 174.990 -0.344 0.000 1.288 739 C CA -0.016 58.733 59.018 -0.448 0.000 1.764 739 C CB -1.024 26.417 27.740 -0.499 0.000 1.974 739 C HN 0.441 nan 8.230 nan 0.000 0.498 740 W N 0.563 121.515 121.300 -0.581 0.000 3.269 740 W HA 0.277 4.936 4.660 -0.003 0.000 0.413 740 W C 0.609 177.026 176.519 -0.171 0.000 1.057 740 W CA -0.720 56.160 57.345 -0.775 0.000 1.953 740 W CB -1.548 27.292 29.460 -1.032 0.000 1.053 740 W HN 0.444 nan 8.180 nan 0.000 0.753 741 H N 0.350 119.523 119.070 0.172 0.000 2.848 741 H HA 0.153 4.708 4.556 -0.001 0.000 0.341 741 H C 1.468 176.970 175.328 0.290 0.000 1.060 741 H CA 0.669 56.820 56.048 0.172 0.000 1.444 741 H CB 0.928 30.739 29.762 0.083 0.000 1.446 741 H HN 0.081 nan 8.280 nan 0.000 0.583 742 A N 4.356 127.397 122.820 0.368 0.000 1.892 742 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 742 A C 1.038 178.738 177.584 0.193 0.000 1.188 742 A CA 1.055 53.250 52.037 0.264 0.000 0.631 742 A CB -0.324 18.772 19.000 0.160 0.000 0.822 742 A HN 0.409 nan 8.150 nan 0.000 0.447 743 V N 1.257 121.264 119.914 0.154 0.000 2.405 743 V HA 0.109 4.227 4.120 -0.003 0.000 0.264 743 V C -1.422 174.747 176.094 0.126 0.000 1.048 743 V CA -0.836 61.523 62.300 0.100 0.000 0.966 743 V CB 0.802 32.649 31.823 0.040 0.000 1.015 743 V HN 0.245 nan 8.190 nan 0.000 0.477 744 P HA -0.210 nan 4.420 nan 0.000 0.215 744 P C 1.843 179.187 177.300 0.074 0.000 1.163 744 P CA 2.013 65.169 63.100 0.094 0.000 0.894 744 P CB 0.063 31.793 31.700 0.050 0.000 0.791 745 S N -1.757 113.973 115.700 0.051 0.000 2.507 745 S HA -0.125 4.343 4.470 -0.003 0.000 0.235 745 S C 1.682 176.303 174.600 0.036 0.000 0.988 745 S CA 0.769 58.990 58.200 0.035 0.000 0.944 745 S CB -0.875 62.339 63.200 0.023 0.000 0.762 745 S HN 0.107 nan 8.310 nan 0.000 0.526 746 Q N 0.786 120.617 119.800 0.051 0.000 2.403 746 Q HA 0.265 4.603 4.340 -0.003 0.000 0.203 746 Q C 0.256 176.356 176.000 0.167 0.000 0.932 746 Q CA 0.220 56.048 55.803 0.041 0.000 0.945 746 Q CB 0.084 28.780 28.738 -0.070 0.000 1.045 746 Q HN 0.643 nan 8.270 nan 0.000 0.511 747 R N 1.754 122.345 120.500 0.153 0.000 2.531 747 R HA 0.247 4.585 4.340 -0.003 0.000 0.273 747 R C -2.073 174.231 176.300 0.007 0.000 1.070 747 R CA -1.525 54.640 56.100 0.108 0.000 1.112 747 R CB 0.069 30.403 30.300 0.057 0.000 1.049 747 R HN -0.004 nan 8.270 nan 0.000 0.508 748 P HA -0.011 nan 4.420 nan 0.000 0.272 748 P C -0.405 176.795 177.300 -0.166 0.000 1.240 748 P CA -0.248 62.799 63.100 -0.089 0.000 0.791 748 P CB 0.626 32.264 31.700 -0.104 0.000 0.978 749 T N -2.456 112.014 114.554 -0.140 0.000 2.881 749 T HA 0.281 4.629 4.350 -0.003 0.000 0.278 749 T C 1.056 175.617 174.700 -0.231 0.000 0.982 749 T CA -0.331 61.663 62.100 -0.177 0.000 0.989 749 T CB 0.051 68.880 68.868 -0.065 0.000 1.058 749 T HN 0.088 nan 8.240 nan 0.000 0.529 750 F N 0.308 120.186 119.950 -0.120 0.000 2.293 750 F HA 0.142 4.671 4.527 0.003 0.000 0.300 750 F C 2.521 178.232 175.800 -0.148 0.000 1.086 750 F CA 0.964 58.845 58.000 -0.197 0.000 1.375 750 F CB -0.477 38.392 39.000 -0.219 0.000 1.045 750 F HN 0.667 nan 8.300 nan 0.000 0.516 751 K N 0.398 120.836 120.400 0.063 0.000 2.026 751 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 751 K C 1.975 178.589 176.600 0.022 0.000 1.048 751 K CA 1.791 58.099 56.287 0.034 0.000 0.929 751 K CB -0.186 32.327 32.500 0.021 0.000 0.713 751 K HN 0.284 nan 8.250 nan 0.000 0.439 752 Q N 0.381 120.179 119.800 -0.003 0.000 2.170 752 Q HA -0.115 4.223 4.340 -0.003 0.000 0.203 752 Q C 2.223 178.223 176.000 -0.001 0.000 0.976 752 Q CA 1.287 57.087 55.803 -0.004 0.000 0.858 752 Q CB -0.039 28.686 28.738 -0.023 0.000 0.907 752 Q HN 0.341 nan 8.270 nan 0.000 0.433 753 L N -0.246 120.962 121.223 -0.026 0.000 2.056 753 L HA -0.174 4.165 4.340 -0.003 0.000 0.207 753 L C 2.290 179.192 176.870 0.053 0.000 1.078 753 L CA 0.725 55.556 54.840 -0.016 0.000 0.749 753 L CB -0.358 41.639 42.059 -0.104 0.000 0.901 753 L HN 0.105 nan 8.230 nan 0.000 0.433 754 V N -0.130 119.816 119.914 0.053 0.000 2.343 754 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 754 V C 2.349 178.563 176.094 0.199 0.000 1.051 754 V CA 1.823 64.192 62.300 0.115 0.000 1.036 754 V CB -0.503 31.347 31.823 0.046 0.000 0.654 754 V HN 0.468 nan 8.190 nan 0.000 0.451 755 E N -0.017 120.254 120.200 0.118 0.000 2.038 755 E HA -0.239 4.110 4.350 -0.003 0.000 0.195 755 E C 2.019 178.671 176.600 0.086 0.000 1.000 755 E CA 1.564 58.024 56.400 0.099 0.000 0.803 755 E CB -0.249 29.487 29.700 0.059 0.000 0.750 755 E HN 0.610 nan 8.360 nan 0.000 0.448 756 D N 0.770 121.212 120.400 0.071 0.000 2.117 756 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 756 D C 2.155 178.502 176.300 0.077 0.000 0.987 756 D CA 0.835 54.868 54.000 0.056 0.000 0.829 756 D CB -0.197 40.624 40.800 0.035 0.000 0.961 756 D HN 0.148 nan 8.370 nan 0.000 0.460 757 L N 0.605 121.909 121.223 0.134 0.000 2.056 757 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 757 L C 2.232 179.147 176.870 0.076 0.000 1.078 757 L CA 1.096 56.039 54.840 0.173 0.000 0.749 757 L CB -0.291 41.965 42.059 0.328 0.000 0.901 757 L HN -0.048 nan 8.230 nan 0.000 0.433 758 D N -0.112 120.332 120.400 0.074 0.000 2.117 758 D HA -0.215 4.424 4.640 -0.003 0.000 0.197 758 D C 2.346 178.577 176.300 -0.115 0.000 0.987 758 D CA 1.147 55.028 54.000 -0.199 0.000 0.829 758 D CB 0.055 40.844 40.800 -0.018 0.000 0.961 758 D HN -0.039 nan 8.370 nan 0.000 0.460 759 R N 0.101 120.589 120.500 -0.021 0.000 2.080 759 R HA -0.102 4.236 4.340 -0.003 0.000 0.236 759 R C 2.537 178.831 176.300 -0.010 0.000 1.137 759 R CA 1.140 57.234 56.100 -0.010 0.000 0.943 759 R CB -0.671 29.637 30.300 0.013 0.000 0.846 759 R HN 0.371 nan 8.270 nan 0.000 0.431 760 I N 0.769 121.343 120.570 0.007 0.000 2.226 760 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 760 I C 2.417 178.544 176.117 0.016 0.000 1.100 760 I CA 0.645 61.964 61.300 0.032 0.000 1.374 760 I CB -0.278 37.758 38.000 0.060 0.000 1.057 760 I HN 0.147 nan 8.210 nan 0.000 0.413 761 L N 0.517 121.711 121.223 -0.047 0.000 2.046 761 L HA -0.181 4.158 4.340 -0.003 0.000 0.208 761 L C 2.449 179.275 176.870 -0.074 0.000 1.077 761 L CA 2.115 56.901 54.840 -0.091 0.000 0.747 761 L CB -0.941 40.976 42.059 -0.236 0.000 0.896 761 L HN 0.132 nan 8.230 nan 0.000 0.432 762 T N -0.294 114.207 114.554 -0.087 0.000 2.788 762 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 762 T C 1.770 176.459 174.700 -0.018 0.000 1.044 762 T CA 1.612 63.676 62.100 -0.059 0.000 1.139 762 T CB -0.321 68.512 68.868 -0.059 0.000 0.867 762 T HN 0.286 nan 8.240 nan 0.000 0.454 763 L N 1.131 122.354 121.223 -0.000 0.000 2.072 763 L HA -0.006 4.332 4.340 -0.003 0.000 0.205 763 L C 2.450 179.344 176.870 0.041 0.000 1.079 763 L CA 1.779 56.631 54.840 0.019 0.000 0.752 763 L CB -1.144 40.931 42.059 0.027 0.000 0.906 763 L HN 0.151 nan 8.230 nan 0.000 0.436 764 T N -1.390 113.205 114.554 0.069 0.000 2.833 764 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 764 T C 1.403 176.149 174.700 0.078 0.000 1.054 764 T CA 1.588 63.760 62.100 0.120 0.000 1.135 764 T CB -0.658 68.331 68.868 0.202 0.000 0.869 764 T HN 0.624 nan 8.240 nan 0.000 0.466 765 T N -0.696 113.880 114.554 0.036 0.000 3.244 765 T HA 0.313 4.662 4.350 -0.003 0.000 0.254 765 T C 0.290 174.997 174.700 0.012 0.000 1.024 765 T CA -0.604 61.508 62.100 0.020 0.000 0.920 765 T CB -0.035 68.832 68.868 -0.003 0.000 1.042 765 T HN -0.021 nan 8.240 nan 0.000 0.572 766 N N 0.000 118.709 118.700 0.016 0.000 1.763 766 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 766 N CA 0.000 53.056 53.050 0.009 0.000 0.885 766 N CB 0.000 38.489 38.487 0.004 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667