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 3kxx_1_C DATA FIRST_RESID 458 DATA SEQUENCE AGVSEYELPE DPRWELPRDR LVLGKPLGEG AFGQVVLAEA IGLDKDKPNR DATA SEQUENCE VTKVAVKMLK SDATEKDLSD LISEMEMMKM IGKHKNIINL LGACTQDGPL DATA SEQUENCE YVIVEYASKG NLREYLQAXX XXXXXXXXXX XXXXXXXLSS KDLVSCAYQV DATA SEQUENCE ARGMEYLASK KCIHRDLAAR NVLVTEDNVM KIADFGLARD IHHIDYYKKT DATA SEQUENCE TNGRLPVKWM APEALFDRIY THQSDVWSFG VLLWEIFTLG GSPYPGVPVE DATA SEQUENCE ELFKLLKEGH RMDKPSNCTN ELYMMMRDCW HAVPSQRPTF KQLVEDLDRI DATA SEQUENCE VALTS 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 458 A HA 0.000 nan 4.320 nan 0.000 0.244 458 A C 0.000 177.586 177.584 0.003 0.000 1.274 458 A CA 0.000 52.043 52.037 0.010 0.000 0.836 458 A CB 0.000 19.009 19.000 0.016 0.000 0.831 459 G N -1.261 107.544 108.800 0.008 0.000 2.663 459 G HA2 0.391 4.359 3.960 0.012 0.000 0.686 459 G HA3 0.391 4.359 3.960 0.012 0.000 0.686 459 G C -0.694 174.216 174.900 0.017 0.000 1.288 459 G CA -0.339 44.769 45.100 0.013 0.000 0.836 459 G HN 1.919 nan 8.290 nan 0.000 0.584 460 V N 1.349 121.286 119.914 0.039 0.000 2.334 460 V HA 0.391 4.518 4.120 0.012 0.000 0.267 460 V C 1.481 177.587 176.094 0.019 0.000 1.040 460 V CA 0.537 62.867 62.300 0.049 0.000 0.866 460 V CB 0.863 32.763 31.823 0.128 0.000 1.019 460 V HN 0.947 nan 8.190 nan 0.000 0.468 461 S N 3.120 118.804 115.700 -0.026 0.000 2.488 461 S HA -0.163 4.314 4.470 0.012 0.000 0.246 461 S C 1.671 176.205 174.600 -0.110 0.000 0.992 461 S CA 1.424 59.588 58.200 -0.060 0.000 0.963 461 S CB -0.113 63.043 63.200 -0.074 0.000 0.754 461 S HN 0.889 nan 8.310 nan 0.000 0.519 462 E N -0.577 119.531 120.200 -0.154 0.000 2.230 462 E HA -0.018 4.340 4.350 0.012 0.000 0.192 462 E C -0.487 175.772 176.600 -0.568 0.000 0.987 462 E CA 0.648 56.819 56.400 -0.380 0.000 0.841 462 E CB 0.089 29.502 29.700 -0.479 0.000 0.783 462 E HN 0.550 nan 8.360 nan 0.000 0.481 463 Y N 0.788 121.073 120.300 -0.025 0.000 2.705 463 Y HA 0.397 4.954 4.550 0.012 0.000 0.355 463 Y C -0.404 175.483 175.900 -0.022 0.000 1.039 463 Y CA -0.657 57.430 58.100 -0.022 0.000 1.233 463 Y CB 1.081 39.530 38.460 -0.018 0.000 1.103 463 Y HN -0.173 nan 8.280 nan 0.000 0.624 464 E N 3.369 123.614 120.200 0.075 0.000 2.522 464 E HA 0.415 4.773 4.350 0.012 0.000 0.315 464 E C -2.090 174.518 176.600 0.012 0.000 0.917 464 E CA -0.302 56.123 56.400 0.041 0.000 0.796 464 E CB 1.255 30.967 29.700 0.019 0.000 1.323 464 E HN 0.671 nan 8.360 nan 0.000 0.397 465 L N 5.813 127.046 121.223 0.017 0.000 2.666 465 L HA 0.373 4.720 4.340 0.012 0.000 0.258 465 L C -2.399 174.477 176.870 0.010 0.000 0.991 465 L CA -1.109 53.734 54.840 0.005 0.000 0.916 465 L CB 1.931 43.993 42.059 0.006 0.000 1.199 465 L HN 0.275 nan 8.230 nan 0.000 0.439 466 P HA 0.389 nan 4.420 nan 0.000 0.299 466 P C -1.337 175.974 177.300 0.019 0.000 1.323 466 P CA -0.514 62.594 63.100 0.013 0.000 0.896 466 P CB 2.506 34.211 31.700 0.009 0.000 1.081 467 E N 1.422 121.638 120.200 0.026 0.000 2.129 467 E HA 0.203 4.561 4.350 0.012 0.000 0.268 467 E C -1.154 175.477 176.600 0.051 0.000 0.900 467 E CA -0.486 55.935 56.400 0.036 0.000 0.755 467 E CB 0.862 30.579 29.700 0.029 0.000 1.117 467 E HN 0.328 nan 8.360 nan 0.000 0.410 468 D N 5.628 126.075 120.400 0.077 0.000 2.440 468 D HA 0.222 4.869 4.640 0.012 0.000 0.239 468 D C -1.996 174.375 176.300 0.119 0.000 1.084 468 D CA -2.237 51.833 54.000 0.115 0.000 0.843 468 D CB 2.006 42.914 40.800 0.180 0.000 1.097 468 D HN 0.247 nan 8.370 nan 0.000 0.531 469 P HA -0.024 nan 4.420 nan 0.000 0.217 469 P C 1.248 178.547 177.300 -0.001 0.000 1.150 469 P CA 0.801 63.921 63.100 0.034 0.000 0.832 469 P CB 0.382 32.089 31.700 0.012 0.000 0.787 470 R N -1.814 118.672 120.500 -0.023 0.000 2.127 470 R HA -0.140 4.207 4.340 0.012 0.000 0.238 470 R C 1.421 177.464 176.300 -0.429 0.000 1.134 470 R CA 1.640 57.590 56.100 -0.250 0.000 0.975 470 R CB -0.526 29.591 30.300 -0.305 0.000 0.865 470 R HN 0.376 nan 8.270 nan 0.000 0.447 471 W N -0.316 120.987 121.300 0.004 0.000 2.773 471 W HA 0.197 4.862 4.660 0.008 0.000 0.297 471 W C 0.139 176.666 176.519 0.013 0.000 1.050 471 W CA -0.753 56.597 57.345 0.008 0.000 1.467 471 W CB 0.097 29.562 29.460 0.008 0.000 0.977 471 W HN -0.187 nan 8.180 nan 0.000 0.573 472 E N 2.421 122.745 120.200 0.206 0.000 2.603 472 E HA 0.083 4.440 4.350 0.012 0.000 0.242 472 E C -0.747 175.910 176.600 0.095 0.000 1.083 472 E CA 0.190 56.669 56.400 0.132 0.000 0.950 472 E CB -0.164 29.590 29.700 0.090 0.000 0.952 472 E HN 0.023 nan 8.360 nan 0.000 0.498 473 L N 7.578 128.862 121.223 0.102 0.000 2.295 473 L HA 0.520 4.867 4.340 0.012 0.000 0.285 473 L C -2.258 174.652 176.870 0.067 0.000 1.035 473 L CA -2.227 52.659 54.840 0.076 0.000 0.806 473 L CB 1.263 43.373 42.059 0.084 0.000 1.214 473 L HN 0.445 nan 8.230 nan 0.000 0.426 474 P HA -0.000 nan 4.420 nan 0.000 0.262 474 P C 0.115 177.447 177.300 0.053 0.000 1.199 474 P CA 0.051 63.177 63.100 0.043 0.000 0.763 474 P CB 0.504 32.221 31.700 0.028 0.000 0.790 475 R N 3.122 123.662 120.500 0.068 0.000 2.211 475 R HA -0.201 4.146 4.340 0.012 0.000 0.240 475 R C 1.221 177.558 176.300 0.061 0.000 1.144 475 R CA 2.198 58.353 56.100 0.092 0.000 0.992 475 R CB -0.214 30.149 30.300 0.106 0.000 0.869 475 R HN 0.549 nan 8.270 nan 0.000 0.462 476 D N -1.192 119.232 120.400 0.040 0.000 2.289 476 D HA -0.093 4.555 4.640 0.012 0.000 0.207 476 D C 0.792 177.100 176.300 0.012 0.000 0.966 476 D CA 0.379 54.394 54.000 0.024 0.000 0.868 476 D CB 0.090 40.902 40.800 0.019 0.000 0.943 476 D HN -0.062 nan 8.370 nan 0.000 0.514 477 R N 0.178 120.686 120.500 0.014 0.000 2.788 477 R HA 0.316 4.663 4.340 0.012 0.000 0.264 477 R C -0.583 175.714 176.300 -0.005 0.000 1.267 477 R CA -0.322 55.780 56.100 0.004 0.000 1.213 477 R CB -0.523 29.781 30.300 0.008 0.000 1.256 477 R HN 0.281 nan 8.270 nan 0.000 0.556 478 L N -0.361 120.853 121.223 -0.015 0.000 2.441 478 L HA 0.346 4.693 4.340 0.012 0.000 0.270 478 L C -1.100 175.731 176.870 -0.064 0.000 0.973 478 L CA -0.726 54.086 54.840 -0.047 0.000 0.842 478 L CB 2.257 44.276 42.059 -0.067 0.000 1.239 478 L HN -0.207 nan 8.230 nan 0.000 0.406 479 V N 6.568 126.440 119.914 -0.069 0.000 2.304 479 V HA 0.353 4.481 4.120 0.012 0.000 0.269 479 V C 0.408 176.445 176.094 -0.094 0.000 1.036 479 V CA -0.484 61.776 62.300 -0.068 0.000 0.840 479 V CB 0.962 32.753 31.823 -0.052 0.000 1.036 479 V HN 0.622 nan 8.190 nan 0.000 0.466 480 L N 4.448 125.607 121.223 -0.107 0.000 2.426 480 L HA 0.514 4.862 4.340 0.012 0.000 0.271 480 L C 1.155 177.974 176.870 -0.086 0.000 1.169 480 L CA 0.557 55.323 54.840 -0.124 0.000 0.836 480 L CB 0.520 42.499 42.059 -0.133 0.000 1.112 480 L HN 0.728 nan 8.230 nan 0.000 0.465 481 G N 2.384 111.132 108.800 -0.088 0.000 3.234 481 G HA2 0.394 4.361 3.960 0.012 0.000 0.159 481 G HA3 0.394 4.361 3.960 0.012 0.000 0.159 481 G C -0.860 174.009 174.900 -0.051 0.000 1.175 481 G CA -0.659 44.399 45.100 -0.070 0.000 0.900 481 G HN 0.453 nan 8.290 nan 0.000 0.621 482 K N 1.084 121.456 120.400 -0.046 0.000 2.185 482 K HA 0.355 4.682 4.320 0.012 0.000 0.271 482 K C -2.475 174.114 176.600 -0.017 0.000 1.013 482 K CA -1.249 55.023 56.287 -0.025 0.000 0.943 482 K CB 1.381 33.871 32.500 -0.017 0.000 0.998 482 K HN 0.091 nan 8.250 nan 0.000 0.468 483 P HA -0.007 nan 4.420 nan 0.000 0.268 483 P C -0.003 177.312 177.300 0.025 0.000 1.204 483 P CA 0.232 63.340 63.100 0.012 0.000 0.768 483 P CB 0.560 32.270 31.700 0.018 0.000 0.842 484 L N 1.602 122.849 121.223 0.040 0.000 2.145 484 L HA 0.295 4.642 4.340 0.012 0.000 0.201 484 L C 1.336 178.238 176.870 0.053 0.000 1.075 484 L CA 1.014 55.894 54.840 0.067 0.000 0.773 484 L CB -0.483 41.643 42.059 0.111 0.000 0.936 484 L HN 0.508 nan 8.230 nan 0.000 0.451 485 G N -1.037 107.789 108.800 0.043 0.000 2.682 485 G HA2 0.533 4.501 3.960 0.012 0.000 0.290 485 G HA3 0.533 4.501 3.960 0.012 0.000 0.290 485 G C -1.956 172.959 174.900 0.026 0.000 1.425 485 G CA -0.235 44.884 45.100 0.031 0.000 0.807 485 G HN -0.063 nan 8.290 nan 0.000 0.482 486 E N -1.440 118.770 120.200 0.017 0.000 2.413 486 E HA 0.683 5.040 4.350 0.012 0.000 0.277 486 E C -0.296 176.302 176.600 -0.002 0.000 0.958 486 E CA -0.622 55.786 56.400 0.014 0.000 0.779 486 E CB 2.323 32.030 29.700 0.012 0.000 1.278 486 E HN 0.991 nan 8.360 nan 0.000 0.456 487 G N 0.154 108.949 108.800 -0.008 0.000 2.782 487 G HA2 0.511 4.478 3.960 0.012 0.000 0.304 487 G HA3 0.511 4.478 3.960 0.012 0.000 0.304 487 G C 0.290 175.139 174.900 -0.085 0.000 1.315 487 G CA 0.020 45.097 45.100 -0.037 0.000 0.791 487 G HN 0.606 nan 8.290 nan 0.000 0.519 488 A N -0.839 121.895 122.820 -0.144 0.000 1.881 488 A HA 0.155 4.482 4.320 0.012 0.000 0.219 488 A C 0.560 177.838 177.584 -0.509 0.000 1.215 488 A CA 1.435 53.261 52.037 -0.352 0.000 0.648 488 A CB -0.607 18.206 19.000 -0.312 0.000 0.832 488 A HN 0.629 nan 8.150 nan 0.000 0.455 489 F N -1.899 118.048 119.950 -0.005 0.000 2.617 489 F HA 0.536 5.070 4.527 0.012 0.000 0.325 489 F C 0.408 176.206 175.800 -0.003 0.000 1.179 489 F CA 0.166 58.163 58.000 -0.004 0.000 0.965 489 F CB 2.087 41.082 39.000 -0.007 0.000 1.232 489 F HN 0.670 nan 8.300 nan 0.000 0.461 490 G N 3.337 112.266 108.800 0.214 0.000 2.617 490 G HA2 0.204 4.171 3.960 0.012 0.000 0.686 490 G HA3 0.204 4.171 3.960 0.012 0.000 0.686 490 G C -1.897 173.055 174.900 0.087 0.000 1.214 490 G CA -0.987 44.186 45.100 0.122 0.000 0.796 490 G HN 0.830 nan 8.290 nan 0.000 0.654 491 Q N -1.175 118.671 119.800 0.076 0.000 2.379 491 Q HA 0.764 5.111 4.340 0.012 0.000 0.278 491 Q C -1.293 174.743 176.000 0.061 0.000 1.068 491 Q CA -1.245 54.595 55.803 0.061 0.000 0.816 491 Q CB 2.731 31.504 28.738 0.058 0.000 1.387 491 Q HN 0.931 nan 8.270 nan 0.000 0.413 492 V N 2.248 122.192 119.914 0.050 0.000 2.384 492 V HA 0.525 4.652 4.120 0.012 0.000 0.287 492 V C -0.162 175.955 176.094 0.038 0.000 1.020 492 V CA -0.627 61.702 62.300 0.049 0.000 0.850 492 V CB 1.345 33.200 31.823 0.054 0.000 0.987 492 V HN 0.663 nan 8.190 nan 0.000 0.436 493 V N 3.999 123.923 119.914 0.017 0.000 2.555 493 V HA 0.709 4.836 4.120 0.012 0.000 0.302 493 V C -0.515 175.554 176.094 -0.041 0.000 1.038 493 V CA -1.085 61.209 62.300 -0.009 0.000 0.887 493 V CB 1.743 33.552 31.823 -0.023 0.000 0.991 493 V HN 0.669 nan 8.190 nan 0.000 0.434 494 L N 4.813 125.998 121.223 -0.062 0.000 2.410 494 L HA 0.769 5.116 4.340 0.012 0.000 0.273 494 L C 0.335 177.114 176.870 -0.151 0.000 1.144 494 L CA 1.198 55.950 54.840 -0.147 0.000 0.863 494 L CB 0.148 42.068 42.059 -0.231 0.000 1.140 494 L HN 1.254 nan 8.230 nan 0.000 0.463 495 A N 4.607 127.331 122.820 -0.161 0.000 2.507 495 A HA 0.850 5.177 4.320 0.012 0.000 0.284 495 A C -1.141 176.365 177.584 -0.131 0.000 1.281 495 A CA -0.630 51.322 52.037 -0.141 0.000 0.744 495 A CB 1.073 19.982 19.000 -0.151 0.000 1.332 495 A HN 0.678 nan 8.150 nan 0.000 0.454 496 E N -0.570 119.569 120.200 -0.102 0.000 2.263 496 E HA 0.531 4.889 4.350 0.012 0.000 0.268 496 E C -1.046 175.521 176.600 -0.055 0.000 0.884 496 E CA -0.712 55.642 56.400 -0.076 0.000 0.766 496 E CB 2.176 31.834 29.700 -0.069 0.000 1.196 496 E HN 0.850 nan 8.360 nan 0.000 0.416 497 A N 3.985 126.783 122.820 -0.037 0.000 2.276 497 A HA 0.338 4.665 4.320 0.012 0.000 0.300 497 A C 0.821 178.396 177.584 -0.015 0.000 1.235 497 A CA -0.316 51.709 52.037 -0.020 0.000 0.867 497 A CB 0.011 19.009 19.000 -0.004 0.000 1.137 497 A HN 0.786 nan 8.150 nan 0.000 0.527 498 I N 2.279 122.840 120.570 -0.014 0.000 2.252 498 I HA -0.090 4.087 4.170 0.012 0.000 0.245 498 I C 1.647 177.760 176.117 -0.008 0.000 1.102 498 I CA 1.653 62.946 61.300 -0.012 0.000 1.385 498 I CB 0.083 38.077 38.000 -0.010 0.000 1.064 498 I HN 0.710 nan 8.210 nan 0.000 0.414 499 G N -0.036 108.761 108.800 -0.005 0.000 4.566 499 G HA2 0.422 4.389 3.960 0.012 0.000 0.307 499 G HA3 0.422 4.389 3.960 0.012 0.000 0.307 499 G C 0.522 175.419 174.900 -0.006 0.000 1.383 499 G CA -0.383 44.713 45.100 -0.006 0.000 0.910 499 G HN 0.060 nan 8.290 nan 0.000 0.538 500 L N -0.602 120.620 121.223 -0.003 0.000 2.093 500 L HA 0.064 4.412 4.340 0.012 0.000 0.208 500 L C 0.968 177.828 176.870 -0.017 0.000 1.085 500 L CA 0.730 55.569 54.840 -0.002 0.000 0.755 500 L CB 0.124 42.189 42.059 0.011 0.000 0.904 500 L HN 0.269 nan 8.230 nan 0.000 0.435 501 D N -0.132 120.258 120.400 -0.017 0.000 2.256 501 D HA 0.036 4.683 4.640 0.012 0.000 0.250 501 D C 0.735 177.018 176.300 -0.027 0.000 1.093 501 D CA -0.095 53.890 54.000 -0.025 0.000 0.882 501 D CB 1.486 42.275 40.800 -0.019 0.000 1.185 501 D HN -0.123 nan 8.370 nan 0.000 0.437 502 K N 2.387 122.765 120.400 -0.036 0.000 2.155 502 K HA -0.099 4.228 4.320 0.012 0.000 0.203 502 K C 1.133 177.718 176.600 -0.026 0.000 1.052 502 K CA 0.967 57.233 56.287 -0.034 0.000 0.948 502 K CB -0.089 32.385 32.500 -0.044 0.000 0.728 502 K HN 0.550 nan 8.250 nan 0.000 0.448 503 D N 0.091 120.476 120.400 -0.025 0.000 2.323 503 D HA -0.060 4.587 4.640 0.012 0.000 0.209 503 D C 0.142 176.433 176.300 -0.016 0.000 0.973 503 D CA 0.643 54.631 54.000 -0.020 0.000 0.874 503 D CB 0.171 40.960 40.800 -0.020 0.000 0.930 503 D HN -0.168 nan 8.370 nan 0.000 0.521 504 K N 0.927 121.318 120.400 -0.016 0.000 2.842 504 K HA 0.206 4.533 4.320 0.012 0.000 0.176 504 K C -2.150 174.443 176.600 -0.012 0.000 1.080 504 K CA -1.579 54.700 56.287 -0.012 0.000 0.954 504 K CB 1.685 34.179 32.500 -0.011 0.000 1.203 504 K HN 0.081 nan 8.250 nan 0.000 0.611 505 P HA -0.032 nan 4.420 nan 0.000 0.242 505 P C -0.108 177.186 177.300 -0.009 0.000 1.197 505 P CA 0.572 63.665 63.100 -0.011 0.000 0.765 505 P CB 0.432 32.125 31.700 -0.011 0.000 0.936 506 N N -0.030 118.665 118.700 -0.008 0.000 2.234 506 N HA 0.090 4.838 4.740 0.012 0.000 0.227 506 N C 0.174 175.679 175.510 -0.008 0.000 1.151 506 N CA -0.057 52.988 53.050 -0.008 0.000 0.865 506 N CB 0.526 39.009 38.487 -0.007 0.000 1.066 506 N HN 0.064 nan 8.380 nan 0.000 0.515 507 R N 1.209 121.704 120.500 -0.008 0.000 2.310 507 R HA 0.372 4.719 4.340 0.012 0.000 0.324 507 R C -0.438 175.858 176.300 -0.008 0.000 0.955 507 R CA -0.533 55.562 56.100 -0.007 0.000 0.830 507 R CB 1.739 32.035 30.300 -0.006 0.000 1.154 507 R HN -0.169 nan 8.270 nan 0.000 0.458 508 V N 2.948 122.856 119.914 -0.010 0.000 2.649 508 V HA 0.368 4.496 4.120 0.012 0.000 0.292 508 V C 0.657 176.744 176.094 -0.011 0.000 1.055 508 V CA -0.265 62.027 62.300 -0.013 0.000 1.023 508 V CB 1.564 33.376 31.823 -0.019 0.000 0.992 508 V HN 0.877 nan 8.190 nan 0.000 0.480 509 T N 1.404 115.951 114.554 -0.013 0.000 2.916 509 T HA 0.514 4.872 4.350 0.012 0.000 0.298 509 T C -0.758 173.930 174.700 -0.020 0.000 1.031 509 T CA -1.094 61.002 62.100 -0.006 0.000 0.993 509 T CB 1.320 70.193 68.868 0.008 0.000 1.045 509 T HN 0.514 nan 8.240 nan 0.000 0.454 510 K N 1.872 122.257 120.400 -0.025 0.000 2.412 510 K HA 0.512 4.839 4.320 0.012 0.000 0.281 510 K C 0.280 176.860 176.600 -0.032 0.000 1.027 510 K CA -0.523 55.716 56.287 -0.080 0.000 0.989 510 K CB 0.738 33.164 32.500 -0.124 0.000 0.935 510 K HN 0.659 nan 8.250 nan 0.000 0.475 511 V N -1.529 118.344 119.914 -0.070 0.000 3.181 511 V HA 0.850 4.977 4.120 0.012 0.000 0.308 511 V C -1.227 174.861 176.094 -0.010 0.000 1.214 511 V CA -1.267 61.037 62.300 0.006 0.000 1.053 511 V CB 1.932 33.759 31.823 0.008 0.000 1.069 511 V HN 0.727 nan 8.190 nan 0.000 0.441 512 A N 1.256 124.115 122.820 0.064 0.000 2.318 512 A HA 0.843 5.170 4.320 0.012 0.000 0.317 512 A C -0.706 176.899 177.584 0.034 0.000 1.159 512 A CA -0.644 51.434 52.037 0.070 0.000 0.799 512 A CB 1.359 20.451 19.000 0.152 0.000 1.194 512 A HN 1.423 nan 8.150 nan 0.000 0.479 513 V N 3.471 123.384 119.914 -0.002 0.000 2.347 513 V HA 0.280 4.408 4.120 0.012 0.000 0.280 513 V C 0.118 176.239 176.094 0.045 0.000 1.021 513 V CA -0.558 61.737 62.300 -0.008 0.000 0.847 513 V CB 1.118 32.860 31.823 -0.136 0.000 0.990 513 V HN 0.858 nan 8.190 nan 0.000 0.444 514 K N 6.758 127.206 120.400 0.079 0.000 2.227 514 K HA 0.735 5.063 4.320 0.012 0.000 0.280 514 K C -0.246 176.436 176.600 0.136 0.000 1.041 514 K CA -0.177 56.163 56.287 0.089 0.000 0.905 514 K CB 1.177 33.716 32.500 0.067 0.000 1.068 514 K HN 0.827 nan 8.250 nan 0.000 0.470 515 M N 1.073 120.752 119.600 0.133 0.000 2.716 515 M HA 0.476 4.963 4.480 0.012 0.000 0.278 515 M C -1.377 174.974 176.300 0.085 0.000 1.281 515 M CA -1.117 54.268 55.300 0.143 0.000 0.814 515 M CB 1.076 33.833 32.600 0.262 0.000 1.719 515 M HN 0.250 nan 8.290 nan 0.000 0.457 516 L N 0.714 121.966 121.223 0.048 0.000 2.472 516 L HA 0.613 4.961 4.340 0.012 0.000 0.256 516 L C 0.093 176.994 176.870 0.052 0.000 1.111 516 L CA -0.933 53.929 54.840 0.036 0.000 0.800 516 L CB 0.884 42.932 42.059 -0.017 0.000 1.286 516 L HN 0.704 nan 8.230 nan 0.000 0.479 517 K N -0.745 119.693 120.400 0.063 0.000 2.288 517 K HA 0.274 4.601 4.320 0.012 0.000 0.234 517 K C 0.762 177.386 176.600 0.041 0.000 1.037 517 K CA -0.581 55.748 56.287 0.070 0.000 0.914 517 K CB 1.449 34.017 32.500 0.113 0.000 1.197 517 K HN 0.456 nan 8.250 nan 0.000 0.471 518 S N 0.943 116.668 115.700 0.041 0.000 2.406 518 S HA -0.093 4.384 4.470 0.012 0.000 0.228 518 S C 0.404 175.017 174.600 0.022 0.000 1.020 518 S CA 1.314 59.528 58.200 0.022 0.000 0.965 518 S CB -0.180 63.035 63.200 0.024 0.000 0.798 518 S HN 0.659 nan 8.310 nan 0.000 0.488 519 D N 1.326 121.758 120.400 0.054 0.000 2.772 519 D HA 0.471 5.118 4.640 0.012 0.000 0.273 519 D C -0.237 176.108 176.300 0.075 0.000 1.233 519 D CA -0.275 53.765 54.000 0.067 0.000 0.984 519 D CB 0.508 41.371 40.800 0.105 0.000 1.000 519 D HN 0.271 nan 8.370 nan 0.000 0.514 520 A N 1.094 123.885 122.820 -0.049 0.000 2.294 520 A HA 0.689 5.016 4.320 0.012 0.000 0.330 520 A C 0.527 177.894 177.584 -0.361 0.000 1.133 520 A CA -0.533 51.361 52.037 -0.237 0.000 0.836 520 A CB 1.219 20.121 19.000 -0.163 0.000 1.190 520 A HN 0.411 nan 8.150 nan 0.000 0.492 521 T N -1.751 112.414 114.554 -0.649 0.000 2.952 521 T HA 0.434 4.792 4.350 0.012 0.000 0.286 521 T C 0.519 175.033 174.700 -0.311 0.000 1.024 521 T CA -0.225 61.600 62.100 -0.459 0.000 1.029 521 T CB 1.081 69.612 68.868 -0.562 0.000 1.094 521 T HN 0.632 nan 8.240 nan 0.000 0.515 522 E N 0.091 120.172 120.200 -0.199 0.000 2.160 522 E HA -0.150 4.207 4.350 0.012 0.000 0.195 522 E C 1.761 178.282 176.600 -0.131 0.000 0.991 522 E CA 0.844 57.159 56.400 -0.142 0.000 0.810 522 E CB -0.105 29.536 29.700 -0.099 0.000 0.742 522 E HN 0.516 nan 8.360 nan 0.000 0.466 523 K N 1.167 121.482 120.400 -0.142 0.000 2.097 523 K HA -0.149 4.179 4.320 0.012 0.000 0.206 523 K C 1.487 178.025 176.600 -0.104 0.000 1.049 523 K CA 1.497 57.726 56.287 -0.097 0.000 0.933 523 K CB -0.031 32.427 32.500 -0.070 0.000 0.717 523 K HN 0.090 nan 8.250 nan 0.000 0.442 524 D N 0.066 120.358 120.400 -0.180 0.000 2.097 524 D HA -0.166 4.482 4.640 0.012 0.000 0.197 524 D C 1.802 178.048 176.300 -0.090 0.000 0.984 524 D CA 0.822 54.745 54.000 -0.128 0.000 0.826 524 D CB -0.362 40.310 40.800 -0.212 0.000 0.973 524 D HN 0.097 nan 8.370 nan 0.000 0.460 525 L N 1.457 122.612 121.223 -0.113 0.000 2.127 525 L HA -0.171 4.177 4.340 0.012 0.000 0.211 525 L C 2.275 179.104 176.870 -0.068 0.000 1.089 525 L CA 1.725 56.513 54.840 -0.087 0.000 0.757 525 L CB -0.775 41.225 42.059 -0.099 0.000 0.899 525 L HN 0.044 nan 8.230 nan 0.000 0.434 526 S N -2.271 113.390 115.700 -0.065 0.000 2.395 526 S HA -0.115 4.362 4.470 0.012 0.000 0.225 526 S C 1.736 176.310 174.600 -0.043 0.000 1.027 526 S CA 0.755 58.926 58.200 -0.049 0.000 0.965 526 S CB -0.540 62.635 63.200 -0.042 0.000 0.812 526 S HN 0.461 nan 8.310 nan 0.000 0.482 527 D N 1.520 121.896 120.400 -0.041 0.000 2.117 527 D HA -0.013 4.635 4.640 0.012 0.000 0.198 527 D C 1.891 178.173 176.300 -0.030 0.000 0.982 527 D CA 0.858 54.839 54.000 -0.032 0.000 0.828 527 D CB -0.465 40.325 40.800 -0.017 0.000 0.967 527 D HN 0.347 nan 8.370 nan 0.000 0.464 528 L N 0.807 122.014 121.223 -0.027 0.000 2.083 528 L HA -0.075 4.272 4.340 0.012 0.000 0.209 528 L C 2.119 178.969 176.870 -0.034 0.000 1.083 528 L CA 1.215 56.042 54.840 -0.021 0.000 0.752 528 L CB -0.339 41.710 42.059 -0.017 0.000 0.899 528 L HN -0.010 nan 8.230 nan 0.000 0.433 529 I N -1.740 118.804 120.570 -0.043 0.000 2.233 529 I HA -0.256 3.921 4.170 0.012 0.000 0.243 529 I C 2.591 178.673 176.117 -0.059 0.000 1.093 529 I CA 1.340 62.609 61.300 -0.052 0.000 1.380 529 I CB -0.447 37.524 38.000 -0.048 0.000 1.067 529 I HN 0.255 nan 8.210 nan 0.000 0.413 530 S N 0.211 115.878 115.700 -0.054 0.000 2.402 530 S HA -0.286 4.191 4.470 0.012 0.000 0.233 530 S C 1.962 176.521 174.600 -0.067 0.000 1.030 530 S CA 2.057 60.221 58.200 -0.061 0.000 1.003 530 S CB -0.259 62.907 63.200 -0.056 0.000 0.813 530 S HN 0.491 nan 8.310 nan 0.000 0.477 531 E N 0.018 120.187 120.200 -0.052 0.000 2.051 531 E HA -0.077 4.280 4.350 0.012 0.000 0.189 531 E C 2.185 178.742 176.600 -0.071 0.000 0.979 531 E CA 0.887 57.268 56.400 -0.032 0.000 0.803 531 E CB -0.322 29.377 29.700 -0.001 0.000 0.761 531 E HN 0.637 nan 8.360 nan 0.000 0.451 532 M N 0.663 120.211 119.600 -0.086 0.000 2.080 532 M HA -0.204 4.283 4.480 0.012 0.000 0.260 532 M C 1.666 177.839 176.300 -0.211 0.000 1.068 532 M CA 1.680 56.895 55.300 -0.143 0.000 1.109 532 M CB 0.038 32.568 32.600 -0.117 0.000 1.342 532 M HN 0.033 nan 8.290 nan 0.000 0.405 533 E N 0.104 120.205 120.200 -0.164 0.000 2.072 533 E HA -0.199 4.159 4.350 0.012 0.000 0.190 533 E C 1.844 178.334 176.600 -0.183 0.000 0.982 533 E CA 1.346 57.642 56.400 -0.172 0.000 0.803 533 E CB -0.595 29.034 29.700 -0.118 0.000 0.755 533 E HN 0.528 nan 8.360 nan 0.000 0.453 534 M N 0.390 119.894 119.600 -0.161 0.000 2.149 534 M HA -0.122 4.366 4.480 0.012 0.000 0.261 534 M C 1.934 178.084 176.300 -0.250 0.000 1.064 534 M CA 1.274 56.467 55.300 -0.178 0.000 1.102 534 M CB -0.194 32.326 32.600 -0.134 0.000 1.369 534 M HN -0.028 nan 8.290 nan 0.000 0.408 535 M N -0.039 119.402 119.600 -0.266 0.000 2.086 535 M HA -0.220 4.268 4.480 0.012 0.000 0.261 535 M C 1.963 178.085 176.300 -0.297 0.000 1.067 535 M CA 1.793 56.905 55.300 -0.314 0.000 1.116 535 M CB -1.435 31.001 32.600 -0.274 0.000 1.348 535 M HN 0.290 nan 8.290 nan 0.000 0.407 536 K N -0.310 119.873 120.400 -0.362 0.000 2.152 536 K HA -0.156 4.171 4.320 0.012 0.000 0.206 536 K C 2.050 178.579 176.600 -0.119 0.000 1.048 536 K CA 1.300 57.395 56.287 -0.320 0.000 0.933 536 K CB -0.260 32.000 32.500 -0.401 0.000 0.721 536 K HN 0.371 nan 8.250 nan 0.000 0.447 537 M N 0.905 120.418 119.600 -0.145 0.000 2.115 537 M HA -0.100 4.387 4.480 0.012 0.000 0.261 537 M C 2.089 178.336 176.300 -0.089 0.000 1.079 537 M CA 1.364 56.599 55.300 -0.108 0.000 1.143 537 M CB -0.027 32.485 32.600 -0.146 0.000 1.332 537 M HN 0.031 nan 8.290 nan 0.000 0.421 538 I N 0.499 120.982 120.570 -0.145 0.000 2.113 538 I HA -0.244 3.933 4.170 0.012 0.000 0.242 538 I C 1.513 177.659 176.117 0.049 0.000 1.064 538 I CA 1.567 62.785 61.300 -0.137 0.000 1.320 538 I CB -0.989 36.844 38.000 -0.278 0.000 1.028 538 I HN 0.695 nan 8.210 nan 0.000 0.406 539 G N 0.225 109.068 108.800 0.072 0.000 2.416 539 G HA2 -0.133 3.834 3.960 0.012 0.000 0.203 539 G HA3 -0.133 3.834 3.960 0.012 0.000 0.203 539 G C -0.707 174.283 174.900 0.152 0.000 1.227 539 G CA -0.583 44.626 45.100 0.181 0.000 1.041 539 G HN 0.212 nan 8.290 nan 0.000 0.546 540 K N 0.410 120.877 120.400 0.112 0.000 2.207 540 K HA 0.694 5.021 4.320 0.012 0.000 0.255 540 K C -0.815 175.661 176.600 -0.206 0.000 0.941 540 K CA -0.894 55.388 56.287 -0.007 0.000 0.825 540 K CB 2.093 34.597 32.500 0.006 0.000 1.119 540 K HN 0.792 nan 8.250 nan 0.000 0.430 541 H N 1.833 120.719 119.070 -0.307 0.000 3.151 541 H HA 0.019 4.582 4.556 0.011 0.000 0.333 541 H C -0.000 175.197 175.328 -0.218 0.000 1.093 541 H CA -0.458 55.335 56.048 -0.425 0.000 1.342 541 H CB 1.734 31.035 29.762 -0.769 0.000 1.983 541 H HN 0.528 nan 8.280 nan 0.000 0.503 542 K N 3.252 123.447 120.400 -0.343 0.000 2.173 542 K HA -0.152 4.175 4.320 0.012 0.000 0.207 542 K C 0.026 176.649 176.600 0.040 0.000 1.046 542 K CA 2.202 58.403 56.287 -0.143 0.000 0.929 542 K CB -0.042 32.322 32.500 -0.226 0.000 0.720 542 K HN 0.502 nan 8.250 nan 0.000 0.453 543 N N -0.135 118.746 118.700 0.302 0.000 2.451 543 N HA 0.299 5.046 4.740 0.012 0.000 0.264 543 N C -1.057 174.511 175.510 0.097 0.000 1.167 543 N CA 0.021 53.161 53.050 0.150 0.000 0.898 543 N CB 0.393 38.931 38.487 0.085 0.000 1.176 543 N HN 0.123 nan 8.380 nan 0.000 0.507 544 I N 0.272 120.914 120.570 0.121 0.000 2.722 544 I HA 0.235 4.412 4.170 0.012 0.000 0.292 544 I C -0.706 175.488 176.117 0.129 0.000 1.267 544 I CA -0.903 60.482 61.300 0.141 0.000 1.036 544 I CB 2.294 40.360 38.000 0.109 0.000 1.281 544 I HN -0.139 nan 8.210 nan 0.000 0.423 545 I N 4.515 125.197 120.570 0.188 0.000 2.662 545 I HA -0.035 4.143 4.170 0.012 0.000 0.285 545 I C -0.024 176.160 176.117 0.112 0.000 1.161 545 I CA 0.483 61.870 61.300 0.146 0.000 1.415 545 I CB -0.599 37.508 38.000 0.179 0.000 1.385 545 I HN 0.560 nan 8.210 nan 0.000 0.552 546 N N 5.738 124.483 118.700 0.075 0.000 2.456 546 N HA 0.374 5.121 4.740 0.012 0.000 0.288 546 N C -0.436 175.116 175.510 0.069 0.000 1.059 546 N CA -0.729 52.357 53.050 0.060 0.000 0.946 546 N CB 1.415 39.944 38.487 0.070 0.000 1.150 546 N HN 0.402 nan 8.380 nan 0.000 0.479 547 L N 2.539 123.781 121.223 0.032 0.000 2.418 547 L HA 0.193 4.540 4.340 0.012 0.000 0.274 547 L C 0.199 177.199 176.870 0.216 0.000 1.135 547 L CA 0.439 55.286 54.840 0.011 0.000 0.870 547 L CB 0.010 41.907 42.059 -0.269 0.000 1.154 547 L HN 0.675 nan 8.230 nan 0.000 0.462 548 L N 4.771 126.116 121.223 0.203 0.000 2.253 548 L HA 0.475 4.822 4.340 0.012 0.000 0.205 548 L C 1.120 178.187 176.870 0.328 0.000 1.078 548 L CA 0.463 55.451 54.840 0.245 0.000 0.805 548 L CB -0.534 41.607 42.059 0.137 0.000 0.963 548 L HN 0.826 nan 8.230 nan 0.000 0.459 549 G N -0.783 108.190 108.800 0.288 0.000 2.430 549 G HA2 0.659 4.626 3.960 0.012 0.000 0.300 549 G HA3 0.659 4.626 3.960 0.012 0.000 0.300 549 G C -2.196 172.821 174.900 0.195 0.000 1.330 549 G CA 0.101 45.389 45.100 0.313 0.000 0.813 549 G HN 0.153 nan 8.290 nan 0.000 0.487 550 A N -1.602 121.330 122.820 0.187 0.000 2.582 550 A HA 0.597 4.925 4.320 0.012 0.000 0.297 550 A C -0.971 176.697 177.584 0.140 0.000 1.059 550 A CA -0.309 51.810 52.037 0.138 0.000 0.705 550 A CB 0.739 19.784 19.000 0.075 0.000 1.279 550 A HN 1.643 nan 8.150 nan 0.000 0.404 551 C N 2.059 121.454 119.300 0.158 0.000 2.295 551 C HA 0.758 5.226 4.460 0.012 0.000 0.331 551 C C 1.652 176.674 174.990 0.053 0.000 1.280 551 C CA 0.423 59.520 59.018 0.132 0.000 1.746 551 C CB 0.254 28.134 27.740 0.233 0.000 2.328 551 C HN 1.098 nan 8.230 nan 0.000 0.521 552 T N -0.978 113.593 114.554 0.028 0.000 3.250 552 T HA -0.030 4.327 4.350 0.012 0.000 0.265 552 T C 1.438 176.126 174.700 -0.020 0.000 0.973 552 T CA 0.044 62.138 62.100 -0.010 0.000 1.040 552 T CB -0.275 68.595 68.868 0.003 0.000 1.167 552 T HN 0.433 nan 8.240 nan 0.000 0.471 553 Q N 2.182 121.982 119.800 0.001 0.000 1.998 553 Q HA 0.015 4.362 4.340 0.012 0.000 0.209 553 Q C 0.107 176.098 176.000 -0.015 0.000 1.002 553 Q CA 1.651 57.453 55.803 -0.002 0.000 0.858 553 Q CB -0.574 28.170 28.738 0.011 0.000 0.932 553 Q HN 0.647 nan 8.270 nan 0.000 0.416 554 D N -0.645 119.747 120.400 -0.014 0.000 2.391 554 D HA 0.489 5.136 4.640 0.012 0.000 0.245 554 D C 0.416 176.692 176.300 -0.041 0.000 1.069 554 D CA 0.691 54.678 54.000 -0.022 0.000 0.831 554 D CB 1.781 42.577 40.800 -0.006 0.000 1.204 554 D HN 0.286 nan 8.370 nan 0.000 0.503 555 G N 3.249 112.013 108.800 -0.061 0.000 2.587 555 G HA2 -0.151 3.816 3.960 0.012 0.000 0.212 555 G HA3 -0.151 3.816 3.960 0.012 0.000 0.212 555 G C -2.471 172.327 174.900 -0.171 0.000 1.327 555 G CA -1.023 44.020 45.100 -0.094 0.000 0.898 555 G HN 0.454 nan 8.290 nan 0.000 0.551 556 P HA 0.462 nan 4.420 nan 0.000 0.272 556 P C -0.268 176.702 177.300 -0.551 0.000 1.223 556 P CA -0.400 62.467 63.100 -0.389 0.000 0.784 556 P CB 1.075 32.514 31.700 -0.436 0.000 0.923 557 L N 3.434 124.431 121.223 -0.376 0.000 2.367 557 L HA 0.259 4.606 4.340 0.012 0.000 0.275 557 L C -1.092 175.629 176.870 -0.249 0.000 1.129 557 L CA -0.175 54.509 54.840 -0.260 0.000 0.839 557 L CB -0.654 41.331 42.059 -0.123 0.000 1.133 557 L HN 0.177 nan 8.230 nan 0.000 0.453 558 Y N 4.448 124.749 120.300 0.001 0.000 2.326 558 Y HA 0.463 5.020 4.550 0.011 0.000 0.331 558 Y C -0.310 175.593 175.900 0.006 0.000 0.962 558 Y CA -1.112 56.992 58.100 0.006 0.000 1.167 558 Y CB 1.880 40.347 38.460 0.012 0.000 1.148 558 Y HN 0.271 nan 8.280 nan 0.000 0.463 559 V N 6.134 126.150 119.914 0.169 0.000 2.288 559 V HA 0.300 4.427 4.120 0.012 0.000 0.266 559 V C 0.179 176.319 176.094 0.077 0.000 1.048 559 V CA -0.672 61.678 62.300 0.083 0.000 0.842 559 V CB -0.053 31.795 31.823 0.040 0.000 1.064 559 V HN 0.568 nan 8.190 nan 0.000 0.472 560 I N 6.221 126.838 120.570 0.078 0.000 2.436 560 I HA 0.329 4.507 4.170 0.012 0.000 0.289 560 I C 0.359 176.517 176.117 0.068 0.000 1.083 560 I CA 0.092 61.430 61.300 0.064 0.000 1.372 560 I CB 0.728 38.769 38.000 0.069 0.000 1.408 560 I HN 0.494 nan 8.210 nan 0.000 0.516 561 V N 2.809 122.763 119.914 0.068 0.000 3.182 561 V HA 0.576 4.703 4.120 0.012 0.000 0.311 561 V C -0.208 175.941 176.094 0.091 0.000 1.221 561 V CA -1.006 61.340 62.300 0.077 0.000 1.060 561 V CB 1.657 33.527 31.823 0.077 0.000 1.164 561 V HN 0.792 nan 8.190 nan 0.000 0.466 562 E N 0.417 120.674 120.200 0.094 0.000 2.343 562 E HA 0.269 4.626 4.350 0.012 0.000 0.269 562 E C -1.252 175.433 176.600 0.142 0.000 1.047 562 E CA -0.558 55.906 56.400 0.106 0.000 0.874 562 E CB 0.931 30.678 29.700 0.079 0.000 1.033 562 E HN 0.728 nan 8.360 nan 0.000 0.409 563 Y N 1.955 122.262 120.300 0.012 0.000 2.377 563 Y HA 0.307 4.864 4.550 0.012 0.000 0.330 563 Y C -0.593 175.309 175.900 0.003 0.000 1.108 563 Y CA -0.853 57.251 58.100 0.006 0.000 1.308 563 Y CB 0.804 39.266 38.460 0.003 0.000 1.216 563 Y HN 0.623 nan 8.280 nan 0.000 0.518 564 A N 4.619 127.155 122.820 -0.474 0.000 2.511 564 A HA 0.362 4.689 4.320 0.012 0.000 0.340 564 A C 0.693 177.802 177.584 -0.792 0.000 1.396 564 A CA -0.054 51.690 52.037 -0.490 0.000 0.887 564 A CB -0.519 18.348 19.000 -0.222 0.000 1.145 564 A HN 0.916 nan 8.150 nan 0.000 0.497 565 S N 1.281 116.408 115.700 -0.955 0.000 2.653 565 S HA -0.013 4.465 4.470 0.012 0.000 0.233 565 S C 0.653 175.117 174.600 -0.226 0.000 0.970 565 S CA 0.862 58.670 58.200 -0.653 0.000 0.947 565 S CB -0.396 62.613 63.200 -0.318 0.000 0.771 565 S HN 0.634 nan 8.310 nan 0.000 0.538 566 K N 0.963 121.248 120.400 -0.192 0.000 2.860 566 K HA 0.372 4.700 4.320 0.012 0.000 0.204 566 K C 0.973 177.559 176.600 -0.024 0.000 1.127 566 K CA 0.004 56.263 56.287 -0.047 0.000 1.050 566 K CB 0.703 33.202 32.500 -0.002 0.000 0.745 566 K HN 0.362 nan 8.250 nan 0.000 0.459 567 G N 2.593 111.361 108.800 -0.054 0.000 2.581 567 G HA2 -0.397 3.571 3.960 0.012 0.000 0.289 567 G HA3 -0.397 3.571 3.960 0.012 0.000 0.289 567 G C -0.122 174.756 174.900 -0.038 0.000 1.303 567 G CA 0.308 45.394 45.100 -0.024 0.000 0.931 567 G HN 0.589 nan 8.290 nan 0.000 0.555 568 N N -1.191 117.501 118.700 -0.014 0.000 2.379 568 N HA 0.461 5.209 4.740 0.012 0.000 0.260 568 N C 1.282 176.798 175.510 0.010 0.000 1.254 568 N CA -0.007 53.028 53.050 -0.025 0.000 0.958 568 N CB 0.536 39.009 38.487 -0.024 0.000 1.208 568 N HN 0.785 nan 8.380 nan 0.000 0.532 569 L N -0.534 120.687 121.223 -0.002 0.000 2.156 569 L HA 0.126 4.473 4.340 0.012 0.000 0.208 569 L C 2.405 179.340 176.870 0.108 0.000 1.095 569 L CA 1.470 56.339 54.840 0.048 0.000 0.770 569 L CB -0.704 41.358 42.059 0.005 0.000 0.914 569 L HN 0.729 nan 8.230 nan 0.000 0.439 570 R N -0.435 120.108 120.500 0.071 0.000 2.081 570 R HA -0.167 4.180 4.340 0.012 0.000 0.235 570 R C 2.103 178.450 176.300 0.078 0.000 1.131 570 R CA 1.894 58.040 56.100 0.078 0.000 0.960 570 R CB -0.094 30.247 30.300 0.068 0.000 0.856 570 R HN 0.516 nan 8.270 nan 0.000 0.436 571 E N -0.865 119.382 120.200 0.077 0.000 2.047 571 E HA -0.236 4.122 4.350 0.012 0.000 0.191 571 E C 1.752 178.406 176.600 0.090 0.000 0.987 571 E CA 1.195 57.636 56.400 0.069 0.000 0.799 571 E CB -0.308 29.429 29.700 0.062 0.000 0.752 571 E HN 0.348 nan 8.360 nan 0.000 0.449 572 Y N 1.739 122.032 120.300 -0.011 0.000 2.139 572 Y HA -0.263 4.294 4.550 0.013 0.000 0.282 572 Y C 1.891 177.785 175.900 -0.010 0.000 1.179 572 Y CA 1.578 59.669 58.100 -0.014 0.000 1.161 572 Y CB -0.143 38.305 38.460 -0.021 0.000 0.970 572 Y HN -0.040 nan 8.280 nan 0.000 0.511 573 L N -0.666 120.582 121.223 0.041 0.000 2.131 573 L HA -0.179 4.168 4.340 0.012 0.000 0.206 573 L C 2.293 179.128 176.870 -0.059 0.000 1.087 573 L CA 1.145 55.961 54.840 -0.041 0.000 0.767 573 L CB -0.639 41.436 42.059 0.027 0.000 0.917 573 L HN 0.182 nan 8.230 nan 0.000 0.441 574 Q N 0.327 120.115 119.800 -0.020 0.000 2.439 574 Q HA 0.003 4.351 4.340 0.012 0.000 0.211 574 Q C 0.853 176.829 176.000 -0.041 0.000 0.978 574 Q CA 0.592 56.383 55.803 -0.018 0.000 0.897 574 Q CB -0.040 28.702 28.738 0.007 0.000 0.956 574 Q HN 0.521 nan 8.270 nan 0.000 0.483 596 S N -0.931 114.785 115.700 0.025 0.000 2.745 596 S HA 0.391 4.868 4.470 0.012 0.000 0.292 596 S C 1.097 175.726 174.600 0.048 0.000 1.133 596 S CA 0.012 58.228 58.200 0.027 0.000 0.998 596 S CB 1.678 64.891 63.200 0.022 0.000 1.087 596 S HN 0.795 nan 8.310 nan 0.000 0.551 597 S N 0.277 116.004 115.700 0.045 0.000 2.440 597 S HA -0.202 4.275 4.470 0.012 0.000 0.238 597 S C 1.629 176.280 174.600 0.084 0.000 1.010 597 S CA 1.337 59.579 58.200 0.069 0.000 0.972 597 S CB -0.655 62.566 63.200 0.035 0.000 0.774 597 S HN 0.780 nan 8.310 nan 0.000 0.501 598 K N 2.131 122.567 120.400 0.060 0.000 2.025 598 K HA -0.103 4.225 4.320 0.012 0.000 0.207 598 K C 1.587 178.233 176.600 0.077 0.000 1.049 598 K CA 2.000 58.323 56.287 0.060 0.000 0.933 598 K CB -0.721 31.804 32.500 0.042 0.000 0.714 598 K HN 0.359 nan 8.250 nan 0.000 0.438 599 D N 0.612 121.059 120.400 0.078 0.000 2.097 599 D HA -0.164 4.483 4.640 0.012 0.000 0.195 599 D C 2.055 178.416 176.300 0.102 0.000 0.989 599 D CA 1.512 55.567 54.000 0.092 0.000 0.827 599 D CB -0.180 40.677 40.800 0.095 0.000 0.966 599 D HN 0.219 nan 8.370 nan 0.000 0.456 600 L N 0.878 122.165 121.223 0.105 0.000 1.990 600 L HA -0.193 4.154 4.340 0.012 0.000 0.213 600 L C 2.735 179.656 176.870 0.085 0.000 1.072 600 L CA 0.968 55.860 54.840 0.087 0.000 0.755 600 L CB -0.801 41.355 42.059 0.161 0.000 0.889 600 L HN -0.062 nan 8.230 nan 0.000 0.432 601 V N -0.869 119.138 119.914 0.156 0.000 2.469 601 V HA -0.300 3.827 4.120 0.012 0.000 0.251 601 V C 2.718 178.907 176.094 0.158 0.000 1.064 601 V CA 1.986 64.386 62.300 0.166 0.000 1.066 601 V CB -0.522 31.392 31.823 0.152 0.000 0.667 601 V HN 0.473 nan 8.190 nan 0.000 0.461 602 S N -1.146 114.638 115.700 0.140 0.000 2.382 602 S HA -0.215 4.262 4.470 0.012 0.000 0.228 602 S C 2.050 176.752 174.600 0.170 0.000 1.027 602 S CA 1.931 60.235 58.200 0.173 0.000 0.991 602 S CB -0.463 62.814 63.200 0.129 0.000 0.823 602 S HN 0.699 nan 8.310 nan 0.000 0.469 603 C N 1.560 120.921 119.300 0.102 0.000 2.453 603 C HA 0.128 4.596 4.460 0.012 0.000 0.277 603 C C 3.113 178.148 174.990 0.075 0.000 1.262 603 C CA 0.531 59.581 59.018 0.054 0.000 1.718 603 C CB -1.699 26.049 27.740 0.013 0.000 2.031 603 C HN 0.730 nan 8.230 nan 0.000 0.480 604 A N -0.307 122.561 122.820 0.079 0.000 1.908 604 A HA -0.253 4.074 4.320 0.012 0.000 0.218 604 A C 2.031 179.798 177.584 0.305 0.000 1.181 604 A CA 2.078 54.204 52.037 0.148 0.000 0.627 604 A CB -1.023 18.027 19.000 0.085 0.000 0.818 604 A HN 0.672 nan 8.150 nan 0.000 0.445 605 Y N 0.656 121.041 120.300 0.142 0.000 2.114 605 Y HA -0.243 4.315 4.550 0.012 0.000 0.284 605 Y C 2.493 178.452 175.900 0.098 0.000 1.143 605 Y CA 2.153 60.328 58.100 0.125 0.000 1.135 605 Y CB -0.784 37.729 38.460 0.089 0.000 0.980 605 Y HN 0.471 nan 8.280 nan 0.000 0.499 606 Q N -0.653 119.084 119.800 -0.105 0.000 2.077 606 Q HA -0.193 4.154 4.340 0.012 0.000 0.206 606 Q C 2.276 178.196 176.000 -0.133 0.000 0.989 606 Q CA 2.336 58.020 55.803 -0.199 0.000 0.853 606 Q CB -0.470 28.233 28.738 -0.059 0.000 0.907 606 Q HN 0.416 nan 8.270 nan 0.000 0.418 607 V N 0.872 120.781 119.914 -0.008 0.000 2.490 607 V HA -0.254 3.873 4.120 0.012 0.000 0.250 607 V C 2.208 178.278 176.094 -0.040 0.000 1.061 607 V CA 1.586 63.908 62.300 0.037 0.000 1.064 607 V CB -0.998 30.942 31.823 0.194 0.000 0.670 607 V HN 0.375 nan 8.190 nan 0.000 0.461 608 A N 0.394 123.196 122.820 -0.030 0.000 1.855 608 A HA -0.200 4.127 4.320 0.012 0.000 0.215 608 A C 2.402 179.820 177.584 -0.277 0.000 1.191 608 A CA 1.733 53.655 52.037 -0.191 0.000 0.613 608 A CB -0.483 18.527 19.000 0.018 0.000 0.829 608 A HN 0.480 nan 8.150 nan 0.000 0.442 609 R N -0.785 119.546 120.500 -0.282 0.000 2.094 609 R HA -0.145 4.202 4.340 0.012 0.000 0.239 609 R C 2.412 178.529 176.300 -0.304 0.000 1.137 609 R CA 1.358 57.319 56.100 -0.232 0.000 0.943 609 R CB -0.878 29.278 30.300 -0.241 0.000 0.850 609 R HN 0.541 nan 8.270 nan 0.000 0.433 610 G N 1.228 109.821 108.800 -0.345 0.000 2.514 610 G HA2 -0.283 3.684 3.960 0.012 0.000 0.217 610 G HA3 -0.283 3.684 3.960 0.012 0.000 0.217 610 G C 1.389 176.045 174.900 -0.408 0.000 1.198 610 G CA 0.848 45.658 45.100 -0.483 0.000 0.780 610 G HN 0.075 nan 8.290 nan 0.000 0.565 611 M N 0.672 119.994 119.600 -0.463 0.000 2.149 611 M HA -0.068 4.419 4.480 0.012 0.000 0.261 611 M C 2.270 178.078 176.300 -0.821 0.000 1.064 611 M CA 1.381 56.230 55.300 -0.750 0.000 1.102 611 M CB -1.118 30.656 32.600 -1.377 0.000 1.369 611 M HN 0.536 nan 8.290 nan 0.000 0.408 612 E N -0.760 119.062 120.200 -0.630 0.000 2.153 612 E HA -0.254 4.104 4.350 0.012 0.000 0.194 612 E C 2.017 178.504 176.600 -0.189 0.000 0.988 612 E CA 1.137 57.346 56.400 -0.317 0.000 0.811 612 E CB -0.188 29.432 29.700 -0.133 0.000 0.746 612 E HN 0.487 nan 8.360 nan 0.000 0.466 613 Y N 0.894 120.997 120.300 -0.328 0.000 2.114 613 Y HA -0.209 4.347 4.550 0.011 0.000 0.284 613 Y C 1.871 177.661 175.900 -0.182 0.000 1.143 613 Y CA 1.620 59.577 58.100 -0.239 0.000 1.135 613 Y CB -0.428 37.791 38.460 -0.403 0.000 0.980 613 Y HN 0.036 nan 8.280 nan 0.000 0.499 614 L N 0.463 121.530 121.223 -0.261 0.000 2.012 614 L HA -0.230 4.117 4.340 0.012 0.000 0.210 614 L C 2.812 179.569 176.870 -0.188 0.000 1.073 614 L CA 2.042 56.744 54.840 -0.230 0.000 0.748 614 L CB -1.552 40.478 42.059 -0.049 0.000 0.891 614 L HN 0.297 nan 8.230 nan 0.000 0.431 615 A N -0.281 122.414 122.820 -0.210 0.000 1.917 615 A HA -0.297 4.031 4.320 0.012 0.000 0.219 615 A C 2.557 179.910 177.584 -0.386 0.000 1.182 615 A CA 2.528 54.323 52.037 -0.405 0.000 0.633 615 A CB -1.078 17.742 19.000 -0.300 0.000 0.819 615 A HN 0.562 nan 8.150 nan 0.000 0.448 616 S N -0.738 114.795 115.700 -0.279 0.000 2.402 616 S HA -0.085 4.393 4.470 0.012 0.000 0.229 616 S C 1.484 175.941 174.600 -0.238 0.000 1.021 616 S CA 1.242 59.306 58.200 -0.226 0.000 0.974 616 S CB -0.191 62.907 63.200 -0.171 0.000 0.800 616 S HN 0.436 nan 8.310 nan 0.000 0.484 617 K N 1.179 121.391 120.400 -0.313 0.000 2.505 617 K HA 0.181 4.508 4.320 0.012 0.000 0.192 617 K C -0.019 176.540 176.600 -0.069 0.000 1.025 617 K CA 0.052 56.195 56.287 -0.240 0.000 1.086 617 K CB -0.186 32.083 32.500 -0.386 0.000 0.840 617 K HN 0.277 nan 8.250 nan 0.000 0.514 618 K N -0.277 120.091 120.400 -0.052 0.000 3.096 618 K HA -0.166 4.162 4.320 0.012 0.000 0.266 618 K C -0.694 176.035 176.600 0.214 0.000 1.043 618 K CA 0.433 56.782 56.287 0.102 0.000 0.758 618 K CB -2.769 29.573 32.500 -0.264 0.000 1.260 618 K HN 0.226 nan 8.250 nan 0.000 0.481 619 C N 1.139 120.574 119.300 0.224 0.000 2.396 619 C HA 0.628 5.095 4.460 0.012 0.000 0.321 619 C C 0.850 175.939 174.990 0.165 0.000 1.233 619 C CA -1.172 57.918 59.018 0.121 0.000 1.440 619 C CB 0.584 28.331 27.740 0.012 0.000 2.110 619 C HN 0.424 nan 8.230 nan 0.000 0.473 620 I N 1.101 121.704 120.570 0.055 0.000 2.321 620 I HA 0.369 4.546 4.170 0.012 0.000 0.291 620 I C 0.124 176.279 176.117 0.063 0.000 0.998 620 I CA 0.044 61.389 61.300 0.075 0.000 1.227 620 I CB 0.655 38.629 38.000 -0.044 0.000 1.368 620 I HN 0.640 nan 8.210 nan 0.000 0.466 621 H N 7.413 126.532 119.070 0.081 0.000 3.014 621 H HA 0.294 4.858 4.556 0.012 0.000 0.266 621 H C 0.720 176.038 175.328 -0.016 0.000 1.455 621 H CA -0.093 55.982 56.048 0.045 0.000 1.402 621 H CB 0.595 30.410 29.762 0.089 0.000 1.626 621 H HN 0.699 nan 8.280 nan 0.000 0.520 622 R N 1.763 122.259 120.500 -0.007 0.000 2.355 622 R HA -0.127 4.220 4.340 0.012 0.000 0.219 622 R C -0.220 176.129 176.300 0.080 0.000 1.107 622 R CA 1.040 57.028 56.100 -0.187 0.000 1.021 622 R CB 0.217 30.136 30.300 -0.635 0.000 0.852 622 R HN 0.398 nan 8.270 nan 0.000 0.475 623 D N 0.253 120.800 120.400 0.244 0.000 2.405 623 D HA 0.111 4.758 4.640 0.012 0.000 0.264 623 D C -1.676 174.558 176.300 -0.109 0.000 1.240 623 D CA -0.480 53.587 54.000 0.111 0.000 0.893 623 D CB 0.551 41.384 40.800 0.055 0.000 1.198 623 D HN -0.153 nan 8.370 nan 0.000 0.514 624 L N 2.586 123.751 121.223 -0.097 0.000 2.264 624 L HA 0.890 5.237 4.340 0.012 0.000 0.289 624 L C -0.864 175.952 176.870 -0.090 0.000 1.044 624 L CA -0.121 54.595 54.840 -0.207 0.000 0.807 624 L CB 0.823 42.895 42.059 0.022 0.000 1.192 624 L HN 0.387 nan 8.230 nan 0.000 0.425 625 A N 3.716 126.415 122.820 -0.201 0.000 2.599 625 A HA 0.748 5.075 4.320 0.012 0.000 0.290 625 A C 0.468 177.997 177.584 -0.092 0.000 1.101 625 A CA -0.099 51.814 52.037 -0.208 0.000 0.674 625 A CB 0.606 19.166 19.000 -0.733 0.000 1.277 625 A HN 0.982 nan 8.150 nan 0.000 0.419 626 A N 0.138 122.969 122.820 0.018 0.000 2.019 626 A HA -0.099 4.228 4.320 0.012 0.000 0.219 626 A C 1.908 179.473 177.584 -0.032 0.000 1.164 626 A CA 1.852 53.904 52.037 0.025 0.000 0.644 626 A CB -0.550 18.512 19.000 0.103 0.000 0.805 626 A HN 0.937 nan 8.150 nan 0.000 0.449 627 R N -0.917 119.532 120.500 -0.085 0.000 2.236 627 R HA 0.068 4.415 4.340 0.012 0.000 0.208 627 R C 0.377 176.610 176.300 -0.111 0.000 1.036 627 R CA 1.206 57.251 56.100 -0.091 0.000 1.001 627 R CB -0.359 29.867 30.300 -0.122 0.000 0.896 627 R HN 0.299 nan 8.270 nan 0.000 0.464 628 N N 1.023 119.634 118.700 -0.149 0.000 2.276 628 N HA 0.096 4.843 4.740 0.012 0.000 0.212 628 N C -0.921 174.503 175.510 -0.142 0.000 1.127 628 N CA 0.172 53.128 53.050 -0.157 0.000 0.834 628 N CB 1.295 39.654 38.487 -0.213 0.000 1.014 628 N HN -0.011 nan 8.380 nan 0.000 0.491 629 V N 2.350 122.201 119.914 -0.105 0.000 2.350 629 V HA 0.370 4.497 4.120 0.012 0.000 0.285 629 V C 0.282 176.323 176.094 -0.089 0.000 1.014 629 V CA -0.680 61.567 62.300 -0.089 0.000 0.831 629 V CB 1.769 33.551 31.823 -0.068 0.000 1.000 629 V HN 0.005 nan 8.190 nan 0.000 0.433 630 L N 4.569 125.737 121.223 -0.091 0.000 2.439 630 L HA 0.677 5.024 4.340 0.012 0.000 0.259 630 L C -0.442 176.329 176.870 -0.165 0.000 1.129 630 L CA -0.848 53.926 54.840 -0.110 0.000 0.803 630 L CB 1.582 43.586 42.059 -0.090 0.000 1.161 630 L HN 0.311 nan 8.230 nan 0.000 0.462 631 V N 0.054 119.839 119.914 -0.216 0.000 2.443 631 V HA 0.239 4.367 4.120 0.012 0.000 0.293 631 V C 0.232 176.182 176.094 -0.240 0.000 1.021 631 V CA -0.514 61.601 62.300 -0.308 0.000 0.848 631 V CB 1.471 32.939 31.823 -0.592 0.000 0.998 631 V HN 0.843 nan 8.190 nan 0.000 0.424 632 T N 1.968 116.407 114.554 -0.193 0.000 2.754 632 T HA 0.126 4.483 4.350 0.012 0.000 0.286 632 T C 1.228 175.851 174.700 -0.128 0.000 0.997 632 T CA 0.165 62.166 62.100 -0.165 0.000 0.982 632 T CB 1.150 69.953 68.868 -0.108 0.000 1.027 632 T HN 0.912 nan 8.240 nan 0.000 0.529 633 E N 0.538 120.679 120.200 -0.098 0.000 2.265 633 E HA -0.108 4.249 4.350 0.012 0.000 0.196 633 E C 1.246 177.835 176.600 -0.017 0.000 0.996 633 E CA 1.392 57.768 56.400 -0.041 0.000 0.832 633 E CB -0.210 29.485 29.700 -0.010 0.000 0.756 633 E HN 0.668 nan 8.360 nan 0.000 0.491 634 D N -0.747 119.635 120.400 -0.029 0.000 2.336 634 D HA 0.024 4.671 4.640 0.012 0.000 0.228 634 D C -0.462 175.824 176.300 -0.023 0.000 1.120 634 D CA 0.204 54.195 54.000 -0.015 0.000 0.839 634 D CB -0.428 40.363 40.800 -0.015 0.000 0.932 634 D HN 0.158 nan 8.370 nan 0.000 0.509 635 N N -0.906 117.767 118.700 -0.045 0.000 2.714 635 N HA -0.180 4.568 4.740 0.012 0.000 0.250 635 N C -0.988 174.461 175.510 -0.101 0.000 1.117 635 N CA 0.670 53.673 53.050 -0.078 0.000 0.719 635 N CB -1.185 37.314 38.487 0.021 0.000 1.081 635 N HN 0.083 nan 8.380 nan 0.000 0.557 636 V N 1.078 120.935 119.914 -0.095 0.000 2.465 636 V HA 0.281 4.409 4.120 0.012 0.000 0.279 636 V C 0.814 176.844 176.094 -0.107 0.000 1.045 636 V CA -0.501 61.753 62.300 -0.078 0.000 0.938 636 V CB 1.250 33.042 31.823 -0.052 0.000 0.986 636 V HN 0.151 nan 8.190 nan 0.000 0.467 637 M N 5.623 125.168 119.600 -0.092 0.000 2.219 637 M HA 0.373 4.861 4.480 0.012 0.000 0.353 637 M C -0.193 176.074 176.300 -0.055 0.000 1.304 637 M CA 0.280 55.524 55.300 -0.093 0.000 1.115 637 M CB 0.267 32.825 32.600 -0.069 0.000 1.664 637 M HN 0.477 nan 8.290 nan 0.000 0.459 638 K N 4.352 124.720 120.400 -0.053 0.000 2.507 638 K HA 0.586 4.913 4.320 0.012 0.000 0.251 638 K C -0.856 175.745 176.600 0.002 0.000 0.943 638 K CA -0.506 55.778 56.287 -0.006 0.000 0.794 638 K CB 2.408 34.905 32.500 -0.006 0.000 1.188 638 K HN 0.653 nan 8.250 nan 0.000 0.428 639 I N 2.023 122.627 120.570 0.057 0.000 2.428 639 I HA 0.400 4.577 4.170 0.012 0.000 0.289 639 I C 0.392 176.520 176.117 0.018 0.000 1.019 639 I CA -0.231 61.081 61.300 0.020 0.000 1.351 639 I CB 1.503 39.552 38.000 0.081 0.000 1.412 639 I HN 0.683 nan 8.210 nan 0.000 0.513 640 A N 3.500 126.190 122.820 -0.217 0.000 2.507 640 A HA 0.653 4.980 4.320 0.012 0.000 0.284 640 A C -0.979 176.294 177.584 -0.518 0.000 1.281 640 A CA -0.478 51.392 52.037 -0.279 0.000 0.744 640 A CB 0.888 19.854 19.000 -0.057 0.000 1.332 640 A HN 0.688 nan 8.150 nan 0.000 0.454 641 D N -1.381 118.840 120.400 -0.298 0.000 2.848 641 D HA -0.133 4.514 4.640 0.012 0.000 0.245 641 D C -0.407 175.640 176.300 -0.422 0.000 1.122 641 D CA 0.977 54.839 54.000 -0.231 0.000 0.769 641 D CB -1.605 39.110 40.800 -0.142 0.000 1.025 641 D HN 0.412 nan 8.370 nan 0.000 0.423 642 F N -0.543 119.302 119.950 -0.175 0.000 2.692 642 F HA 0.298 4.834 4.527 0.015 0.000 0.303 642 F C 2.349 177.997 175.800 -0.254 0.000 1.114 642 F CA 0.225 58.022 58.000 -0.339 0.000 1.361 642 F CB 0.418 39.266 39.000 -0.253 0.000 1.063 642 F HN 0.286 nan 8.300 nan 0.000 0.550 643 G N -0.038 108.726 108.800 -0.061 0.000 2.534 643 G HA2 -0.098 3.869 3.960 0.012 0.000 0.217 643 G HA3 -0.098 3.869 3.960 0.012 0.000 0.217 643 G C 1.510 176.352 174.900 -0.097 0.000 1.128 643 G CA 0.551 45.615 45.100 -0.060 0.000 0.784 643 G HN 0.393 nan 8.290 nan 0.000 0.542 644 L N 0.063 121.200 121.223 -0.143 0.000 2.408 644 L HA 0.361 4.708 4.340 0.012 0.000 0.215 644 L C 1.943 178.669 176.870 -0.239 0.000 1.081 644 L CA -0.094 54.650 54.840 -0.160 0.000 0.840 644 L CB -0.181 41.806 42.059 -0.120 0.000 1.002 644 L HN 0.161 nan 8.230 nan 0.000 0.468 645 A N 0.979 123.636 122.820 -0.271 0.000 2.507 645 A HA 0.309 4.636 4.320 0.012 0.000 0.235 645 A C 0.104 177.528 177.584 -0.266 0.000 1.070 645 A CA 0.354 52.231 52.037 -0.267 0.000 0.768 645 A CB 0.190 19.066 19.000 -0.207 0.000 1.011 645 A HN 0.176 nan 8.150 nan 0.000 0.502 646 R N 0.461 120.779 120.500 -0.304 0.000 2.837 646 R HA 0.366 4.714 4.340 0.012 0.000 0.271 646 R C -1.302 174.904 176.300 -0.157 0.000 0.993 646 R CA -0.755 55.151 56.100 -0.324 0.000 0.931 646 R CB 1.662 31.510 30.300 -0.753 0.000 1.206 646 R HN 0.921 nan 8.270 nan 0.000 0.474 647 D N 2.363 122.720 120.400 -0.071 0.000 2.198 647 D HA 0.237 4.884 4.640 0.012 0.000 0.245 647 D C 0.150 176.507 176.300 0.095 0.000 1.079 647 D CA -0.377 53.633 54.000 0.017 0.000 0.854 647 D CB 1.004 41.780 40.800 -0.040 0.000 1.148 647 D HN 0.541 nan 8.370 nan 0.000 0.456 648 I N 1.212 121.867 120.570 0.141 0.000 3.064 648 I HA 0.247 4.424 4.170 0.012 0.000 0.340 648 I C 0.062 176.264 176.117 0.142 0.000 1.405 648 I CA -0.710 60.666 61.300 0.126 0.000 0.912 648 I CB 0.288 38.318 38.000 0.051 0.000 1.993 648 I HN 0.181 nan 8.210 nan 0.000 0.547 649 H N 0.821 119.868 119.070 -0.039 0.000 2.266 649 H HA 0.030 4.591 4.556 0.008 0.000 0.308 649 H C 1.948 177.221 175.328 -0.092 0.000 1.057 649 H CA 2.094 58.073 56.048 -0.116 0.000 1.330 649 H CB -0.095 29.503 29.762 -0.274 0.000 1.400 649 H HN 0.428 nan 8.280 nan 0.000 0.503 650 H N -0.706 118.469 119.070 0.175 0.000 2.353 650 H HA -0.019 4.543 4.556 0.010 0.000 0.300 650 H C 0.650 176.027 175.328 0.082 0.000 1.090 650 H CA 0.913 57.020 56.048 0.099 0.000 1.327 650 H CB -0.234 29.569 29.762 0.069 0.000 1.383 650 H HN 0.187 nan 8.280 nan 0.000 0.508 651 I N 1.028 121.715 120.570 0.196 0.000 2.525 651 I HA 0.037 4.214 4.170 0.012 0.000 0.301 651 I C 1.174 177.380 176.117 0.149 0.000 0.992 651 I CA -0.429 60.959 61.300 0.147 0.000 1.162 651 I CB 1.472 39.503 38.000 0.052 0.000 1.332 651 I HN -0.108 nan 8.210 nan 0.000 0.458 652 D N 3.930 124.454 120.400 0.207 0.000 2.249 652 D HA -0.099 4.549 4.640 0.012 0.000 0.205 652 D C -0.278 176.173 176.300 0.250 0.000 0.962 652 D CA 1.000 55.119 54.000 0.198 0.000 0.860 652 D CB 0.268 41.178 40.800 0.183 0.000 0.955 652 D HN 0.482 nan 8.370 nan 0.000 0.505 653 Y N -1.639 118.710 120.300 0.081 0.000 2.659 653 Y HA 0.577 5.134 4.550 0.012 0.000 0.333 653 Y C -1.613 174.393 175.900 0.177 0.000 1.064 653 Y CA -1.802 56.368 58.100 0.117 0.000 1.141 653 Y CB 0.385 38.902 38.460 0.095 0.000 1.316 653 Y HN -0.195 nan 8.280 nan 0.000 0.509 654 Y N 1.468 121.706 120.300 -0.103 0.000 2.442 654 Y HA 0.534 5.091 4.550 0.011 0.000 0.344 654 Y C -0.454 175.418 175.900 -0.046 0.000 0.976 654 Y CA -1.017 56.977 58.100 -0.177 0.000 1.040 654 Y CB 1.796 40.241 38.460 -0.025 0.000 1.228 654 Y HN 0.902 nan 8.280 nan 0.000 0.451 655 K N 1.459 121.601 120.400 -0.431 0.000 2.092 655 K HA 0.439 4.766 4.320 0.012 0.000 0.256 655 K C -0.361 176.174 176.600 -0.108 0.000 1.041 655 K CA -0.591 55.628 56.287 -0.113 0.000 1.070 655 K CB 0.883 33.322 32.500 -0.102 0.000 1.707 655 K HN 0.536 nan 8.250 nan 0.000 0.750 656 K N 0.349 120.725 120.400 -0.039 0.000 3.160 656 K HA -0.115 4.212 4.320 0.012 0.000 0.280 656 K C 0.040 176.698 176.600 0.096 0.000 1.154 656 K CA 1.349 57.636 56.287 -0.000 0.000 0.822 656 K CB -2.641 29.819 32.500 -0.066 0.000 1.239 656 K HN 0.883 nan 8.250 nan 0.000 0.489 657 T N -2.241 112.399 114.554 0.144 0.000 3.406 657 T HA 0.084 4.442 4.350 0.012 0.000 0.244 657 T C 0.499 175.259 174.700 0.100 0.000 0.949 657 T CA 0.171 62.379 62.100 0.181 0.000 0.926 657 T CB 0.120 69.146 68.868 0.264 0.000 1.089 657 T HN 0.202 nan 8.240 nan 0.000 0.604 658 T N 2.471 117.066 114.554 0.068 0.000 2.743 658 T HA 0.203 4.560 4.350 0.012 0.000 0.290 658 T C 0.251 174.974 174.700 0.039 0.000 0.908 658 T CA -0.213 61.910 62.100 0.038 0.000 1.092 658 T CB -1.027 67.856 68.868 0.024 0.000 0.882 658 T HN 0.565 nan 8.240 nan 0.000 0.531 659 N N 2.398 121.117 118.700 0.032 0.000 2.754 659 N HA -0.122 4.625 4.740 0.012 0.000 0.248 659 N C 0.391 175.938 175.510 0.062 0.000 1.093 659 N CA 1.010 54.084 53.050 0.040 0.000 0.699 659 N CB -1.484 37.020 38.487 0.028 0.000 1.016 659 N HN 0.893 nan 8.380 nan 0.000 0.552 660 G N 0.455 109.304 108.800 0.081 0.000 2.562 660 G HA2 0.147 4.115 3.960 0.012 0.000 0.233 660 G HA3 0.147 4.115 3.960 0.012 0.000 0.233 660 G C 0.574 175.524 174.900 0.084 0.000 1.266 660 G CA -0.496 44.661 45.100 0.096 0.000 0.852 660 G HN 0.524 nan 8.290 nan 0.000 0.581 661 R N 0.550 121.093 120.500 0.071 0.000 4.071 661 R HA 0.413 4.760 4.340 0.012 0.000 0.220 661 R C -0.649 175.683 176.300 0.052 0.000 1.614 661 R CA -0.459 55.678 56.100 0.061 0.000 1.505 661 R CB -0.563 29.772 30.300 0.057 0.000 1.384 661 R HN 0.403 nan 8.270 nan 0.000 0.758 662 L N -2.690 118.573 121.223 0.066 0.000 2.506 662 L HA 0.629 4.976 4.340 0.012 0.000 0.257 662 L C -2.820 174.101 176.870 0.085 0.000 0.964 662 L CA -2.412 52.464 54.840 0.060 0.000 0.836 662 L CB 1.491 43.593 42.059 0.071 0.000 1.384 662 L HN 0.027 nan 8.230 nan 0.000 0.410 663 P HA -0.033 nan 4.420 nan 0.000 0.261 663 P C 0.880 178.305 177.300 0.208 0.000 1.173 663 P CA 0.101 63.297 63.100 0.158 0.000 0.760 663 P CB 1.246 33.032 31.700 0.144 0.000 0.783 664 V N 1.951 121.939 119.914 0.123 0.000 2.535 664 V HA -0.110 4.017 4.120 0.012 0.000 0.246 664 V C 2.075 178.124 176.094 -0.074 0.000 1.045 664 V CA 0.996 63.290 62.300 -0.010 0.000 1.058 664 V CB -1.206 30.525 31.823 -0.154 0.000 0.689 664 V HN 0.342 nan 8.190 nan 0.000 0.461 665 K N -0.742 119.625 120.400 -0.056 0.000 2.442 665 K HA -0.111 4.216 4.320 0.012 0.000 0.199 665 K C 1.689 178.149 176.600 -0.232 0.000 1.044 665 K CA 1.796 57.896 56.287 -0.312 0.000 0.941 665 K CB -0.171 32.074 32.500 -0.424 0.000 0.759 665 K HN 0.683 nan 8.250 nan 0.000 0.472 666 W N 0.022 121.352 121.300 0.051 0.000 3.103 666 W HA 0.227 4.894 4.660 0.012 0.000 0.325 666 W C 0.398 177.014 176.519 0.162 0.000 1.170 666 W CA -0.456 57.001 57.345 0.186 0.000 1.712 666 W CB 0.273 29.829 29.460 0.161 0.000 1.068 666 W HN -0.013 nan 8.180 nan 0.000 0.592 667 M N 0.701 120.395 119.600 0.156 0.000 2.240 667 M HA 0.295 4.782 4.480 0.012 0.000 0.333 667 M C 0.522 176.518 176.300 -0.506 0.000 1.110 667 M CA 0.174 55.434 55.300 -0.066 0.000 1.173 667 M CB 0.887 33.414 32.600 -0.121 0.000 1.458 667 M HN -0.261 nan 8.290 nan 0.000 0.458 668 A N 3.498 125.946 122.820 -0.620 0.000 2.304 668 A HA 0.486 4.814 4.320 0.012 0.000 0.301 668 A C -2.015 175.048 177.584 -0.869 0.000 1.132 668 A CA -1.642 49.732 52.037 -1.105 0.000 0.819 668 A CB 0.145 18.846 19.000 -0.499 0.000 1.094 668 A HN 0.582 nan 8.150 nan 0.000 0.492 669 P HA -0.225 nan 4.420 nan 0.000 0.218 669 P C 0.796 177.942 177.300 -0.256 0.000 1.154 669 P CA 1.852 64.673 63.100 -0.465 0.000 0.872 669 P CB 0.246 31.876 31.700 -0.117 0.000 0.790 670 E N -0.285 119.789 120.200 -0.210 0.000 2.000 670 E HA -0.173 4.184 4.350 0.012 0.000 0.199 670 E C 2.232 178.703 176.600 -0.215 0.000 1.011 670 E CA 1.756 58.081 56.400 -0.125 0.000 0.836 670 E CB -1.519 28.118 29.700 -0.105 0.000 0.778 670 E HN 0.098 nan 8.360 nan 0.000 0.462 671 A N 0.554 123.132 122.820 -0.403 0.000 1.948 671 A HA -0.194 4.133 4.320 0.012 0.000 0.220 671 A C 2.207 179.589 177.584 -0.337 0.000 1.177 671 A CA 1.555 53.289 52.037 -0.504 0.000 0.636 671 A CB -0.703 17.558 19.000 -1.232 0.000 0.815 671 A HN 0.237 nan 8.150 nan 0.000 0.449 672 L N -2.019 118.931 121.223 -0.454 0.000 2.056 672 L HA -0.017 4.330 4.340 0.012 0.000 0.207 672 L C 1.954 178.532 176.870 -0.487 0.000 1.078 672 L CA 1.947 56.470 54.840 -0.528 0.000 0.749 672 L CB -0.460 41.078 42.059 -0.869 0.000 0.901 672 L HN 0.386 nan 8.230 nan 0.000 0.433 673 F N -0.459 119.434 119.950 -0.095 0.000 2.394 673 F HA 0.101 4.635 4.527 0.012 0.000 0.269 673 F C 2.167 177.928 175.800 -0.065 0.000 1.012 673 F CA 0.548 58.501 58.000 -0.078 0.000 1.138 673 F CB -1.373 37.583 39.000 -0.074 0.000 1.140 673 F HN 0.160 nan 8.300 nan 0.000 0.623 674 D N 0.379 120.871 120.400 0.153 0.000 2.371 674 D HA -0.097 4.551 4.640 0.012 0.000 0.221 674 D C 0.088 176.415 176.300 0.044 0.000 0.986 674 D CA 0.214 54.258 54.000 0.072 0.000 0.899 674 D CB -0.509 40.321 40.800 0.051 0.000 0.902 674 D HN 0.311 nan 8.370 nan 0.000 0.530 675 R N -1.481 119.025 120.500 0.010 0.000 3.246 675 R HA -0.146 4.201 4.340 0.012 0.000 0.260 675 R C -1.122 175.227 176.300 0.083 0.000 1.034 675 R CA 0.181 56.297 56.100 0.026 0.000 0.691 675 R CB -2.497 27.840 30.300 0.062 0.000 1.186 675 R HN 0.234 nan 8.270 nan 0.000 0.416 676 I N 0.633 121.209 120.570 0.011 0.000 2.498 676 I HA 0.378 4.555 4.170 0.012 0.000 0.290 676 I C -0.409 175.711 176.117 0.005 0.000 1.032 676 I CA -0.470 60.907 61.300 0.128 0.000 1.073 676 I CB 1.434 39.486 38.000 0.087 0.000 1.251 676 I HN 0.072 nan 8.210 nan 0.000 0.426 677 Y N 4.079 124.518 120.300 0.233 0.000 2.409 677 Y HA 0.736 5.293 4.550 0.012 0.000 0.343 677 Y C 0.239 176.231 175.900 0.153 0.000 0.973 677 Y CA -0.358 57.843 58.100 0.168 0.000 1.064 677 Y CB 2.314 40.869 38.460 0.158 0.000 1.207 677 Y HN 0.644 nan 8.280 nan 0.000 0.452 678 T N -2.654 112.079 114.554 0.298 0.000 2.762 678 T HA 0.191 4.548 4.350 0.012 0.000 0.301 678 T C 0.205 174.986 174.700 0.135 0.000 1.299 678 T CA -0.884 61.301 62.100 0.142 0.000 1.005 678 T CB 1.096 70.050 68.868 0.144 0.000 1.377 678 T HN 0.647 nan 8.240 nan 0.000 0.504 679 H N 0.198 119.390 119.070 0.204 0.000 2.489 679 H HA -0.068 4.494 4.556 0.011 0.000 0.295 679 H C 1.991 177.401 175.328 0.136 0.000 1.082 679 H CA 1.997 58.175 56.048 0.217 0.000 1.295 679 H CB 0.036 29.913 29.762 0.192 0.000 1.380 679 H HN 0.647 nan 8.280 nan 0.000 0.548 680 Q N 0.239 120.163 119.800 0.206 0.000 2.083 680 Q HA -0.095 4.252 4.340 0.012 0.000 0.198 680 Q C 2.614 178.719 176.000 0.176 0.000 0.969 680 Q CA 1.689 57.566 55.803 0.124 0.000 0.838 680 Q CB 0.021 28.831 28.738 0.120 0.000 0.900 680 Q HN 0.447 nan 8.270 nan 0.000 0.436 681 S N 0.979 116.808 115.700 0.214 0.000 2.399 681 S HA -0.181 4.297 4.470 0.012 0.000 0.231 681 S C 1.329 176.143 174.600 0.356 0.000 1.022 681 S CA 1.333 59.675 58.200 0.237 0.000 0.983 681 S CB -0.204 63.084 63.200 0.147 0.000 0.803 681 S HN 0.225 nan 8.310 nan 0.000 0.480 682 D N 1.352 121.974 120.400 0.370 0.000 2.224 682 D HA 0.022 4.670 4.640 0.012 0.000 0.205 682 D C 2.042 178.589 176.300 0.412 0.000 0.965 682 D CA 0.734 54.997 54.000 0.439 0.000 0.852 682 D CB -0.212 40.901 40.800 0.522 0.000 0.947 682 D HN 0.367 nan 8.370 nan 0.000 0.494 683 V N 0.945 120.963 119.914 0.174 0.000 2.343 683 V HA -0.195 3.932 4.120 0.012 0.000 0.247 683 V C 2.241 178.526 176.094 0.319 0.000 1.051 683 V CA 1.167 63.480 62.300 0.022 0.000 1.036 683 V CB -0.519 31.199 31.823 -0.175 0.000 0.654 683 V HN 0.374 nan 8.190 nan 0.000 0.451 684 W N 1.440 122.872 121.300 0.220 0.000 2.335 684 W HA -0.225 4.442 4.660 0.011 0.000 0.311 684 W C 2.542 179.312 176.519 0.418 0.000 1.213 684 W CA 2.259 59.809 57.345 0.341 0.000 1.274 684 W CB -0.667 28.974 29.460 0.303 0.000 1.148 684 W HN 0.339 nan 8.180 nan 0.000 0.498 685 S N 0.787 116.935 115.700 0.745 0.000 2.370 685 S HA -0.259 4.219 4.470 0.012 0.000 0.226 685 S C 1.593 176.528 174.600 0.558 0.000 1.033 685 S CA 1.743 60.347 58.200 0.674 0.000 1.011 685 S CB -1.169 62.359 63.200 0.546 0.000 0.852 685 S HN 0.312 nan 8.310 nan 0.000 0.457 686 F N 2.572 122.726 119.950 0.340 0.000 2.126 686 F HA -0.049 4.486 4.527 0.013 0.000 0.299 686 F C 2.291 178.184 175.800 0.154 0.000 1.096 686 F CA 1.178 59.329 58.000 0.251 0.000 1.255 686 F CB -1.048 38.114 39.000 0.271 0.000 0.997 686 F HN 0.216 nan 8.300 nan 0.000 0.479 687 G N -0.225 108.618 108.800 0.072 0.000 2.440 687 G HA2 -0.224 3.743 3.960 0.012 0.000 0.218 687 G HA3 -0.224 3.743 3.960 0.012 0.000 0.218 687 G C 1.708 176.649 174.900 0.069 0.000 1.154 687 G CA 1.276 46.188 45.100 -0.313 0.000 0.767 687 G HN 0.346 nan 8.290 nan 0.000 0.552 688 V N 0.662 120.830 119.914 0.422 0.000 2.548 688 V HA -0.077 4.051 4.120 0.012 0.000 0.249 688 V C 2.610 178.909 176.094 0.342 0.000 1.055 688 V CA 1.337 63.877 62.300 0.399 0.000 1.065 688 V CB -0.358 31.548 31.823 0.138 0.000 0.681 688 V HN 0.343 nan 8.190 nan 0.000 0.462 689 L N -0.099 121.273 121.223 0.248 0.000 2.017 689 L HA -0.132 4.215 4.340 0.012 0.000 0.208 689 L C 2.185 179.028 176.870 -0.044 0.000 1.073 689 L CA 1.939 56.862 54.840 0.139 0.000 0.745 689 L CB -0.664 41.406 42.059 0.018 0.000 0.894 689 L HN 0.161 nan 8.230 nan 0.000 0.432 690 L N -1.559 119.524 121.223 -0.233 0.000 2.042 690 L HA -0.235 4.113 4.340 0.012 0.000 0.210 690 L C 2.260 179.080 176.870 -0.083 0.000 1.076 690 L CA 2.071 56.712 54.840 -0.330 0.000 0.749 690 L CB -1.267 40.626 42.059 -0.278 0.000 0.893 690 L HN 0.505 nan 8.230 nan 0.000 0.432 691 W N 0.833 122.152 121.300 0.032 0.000 2.338 691 W HA -0.199 4.468 4.660 0.012 0.000 0.304 691 W C 2.504 179.082 176.519 0.098 0.000 1.212 691 W CA 1.906 59.351 57.345 0.168 0.000 1.264 691 W CB 0.008 29.591 29.460 0.206 0.000 1.142 691 W HN 0.202 nan 8.180 nan 0.000 0.512 692 E N -0.114 120.258 120.200 0.288 0.000 2.051 692 E HA -0.247 4.110 4.350 0.012 0.000 0.192 692 E C 2.118 178.698 176.600 -0.034 0.000 0.991 692 E CA 1.864 58.368 56.400 0.174 0.000 0.799 692 E CB -0.600 29.270 29.700 0.283 0.000 0.748 692 E HN 0.329 nan 8.360 nan 0.000 0.449 693 I N 0.446 120.926 120.570 -0.151 0.000 2.264 693 I HA -0.265 3.912 4.170 0.012 0.000 0.248 693 I C 1.956 177.911 176.117 -0.270 0.000 1.111 693 I CA 1.153 62.292 61.300 -0.268 0.000 1.382 693 I CB -0.239 37.472 38.000 -0.481 0.000 1.060 693 I HN 0.045 nan 8.210 nan 0.000 0.418 694 F N 0.706 120.588 119.950 -0.112 0.000 2.335 694 F HA -0.082 4.452 4.527 0.012 0.000 0.296 694 F C 2.799 178.446 175.800 -0.256 0.000 1.091 694 F CA 1.314 59.215 58.000 -0.166 0.000 1.399 694 F CB -1.359 37.534 39.000 -0.178 0.000 1.067 694 F HN 0.097 nan 8.300 nan 0.000 0.520 695 T N -1.865 112.552 114.554 -0.228 0.000 3.118 695 T HA 0.054 4.411 4.350 0.012 0.000 0.260 695 T C 0.852 175.453 174.700 -0.165 0.000 1.139 695 T CA 0.048 61.928 62.100 -0.367 0.000 1.085 695 T CB -0.807 67.584 68.868 -0.794 0.000 0.934 695 T HN 0.244 nan 8.240 nan 0.000 0.518 696 L N 0.669 121.840 121.223 -0.087 0.000 3.632 696 L HA -0.167 4.181 4.340 0.012 0.000 0.510 696 L C 1.153 178.016 176.870 -0.012 0.000 1.299 696 L CA 0.338 55.156 54.840 -0.037 0.000 0.829 696 L CB -2.389 39.648 42.059 -0.037 0.000 1.559 696 L HN 0.674 nan 8.230 nan 0.000 0.857 697 G N -1.091 107.722 108.800 0.021 0.000 2.131 697 G HA2 -0.107 3.860 3.960 0.012 0.000 0.223 697 G HA3 -0.107 3.860 3.960 0.012 0.000 0.223 697 G C 0.560 175.522 174.900 0.103 0.000 0.990 697 G CA 0.059 45.201 45.100 0.071 0.000 0.671 697 G HN 1.165 nan 8.290 nan 0.000 0.521 698 G N -0.222 108.623 108.800 0.075 0.000 2.569 698 G HA2 0.502 4.469 3.960 0.012 0.000 0.249 698 G HA3 0.502 4.469 3.960 0.012 0.000 0.249 698 G C 0.231 175.366 174.900 0.391 0.000 1.216 698 G CA 0.640 45.827 45.100 0.146 0.000 0.845 698 G HN 0.823 nan 8.290 nan 0.000 0.568 699 S N 2.265 118.213 115.700 0.414 0.000 2.438 699 S HA 0.407 4.884 4.470 0.012 0.000 0.293 699 S C -2.256 172.482 174.600 0.231 0.000 1.141 699 S CA -0.744 57.659 58.200 0.339 0.000 1.080 699 S CB 1.664 64.995 63.200 0.218 0.000 0.978 699 S HN 0.375 nan 8.310 nan 0.000 0.479 700 P HA 0.028 nan 4.420 nan 0.000 0.264 700 P C -0.871 176.260 177.300 -0.281 0.000 1.183 700 P CA 0.202 62.961 63.100 -0.569 0.000 0.763 700 P CB -0.154 31.123 31.700 -0.705 0.000 0.807 701 Y N 0.852 120.754 120.300 -0.663 0.000 2.971 701 Y HA -0.172 4.385 4.550 0.012 0.000 0.174 701 Y C -1.566 174.225 175.900 -0.182 0.000 1.576 701 Y CA -0.507 57.371 58.100 -0.370 0.000 0.872 701 Y CB -2.284 35.985 38.460 -0.319 0.000 1.396 701 Y HN 0.397 nan 8.280 nan 0.000 0.377 702 P HA 0.160 nan 4.420 nan 0.000 0.268 702 P C 1.221 178.553 177.300 0.054 0.000 1.204 702 P CA 1.460 64.597 63.100 0.062 0.000 0.768 702 P CB 1.447 33.216 31.700 0.114 0.000 0.842 703 G N 2.261 111.090 108.800 0.048 0.000 2.322 703 G HA2 -0.270 3.697 3.960 0.012 0.000 0.264 703 G HA3 -0.270 3.697 3.960 0.012 0.000 0.264 703 G C 0.135 175.048 174.900 0.023 0.000 0.992 703 G CA 0.287 45.407 45.100 0.034 0.000 0.624 703 G HN 0.549 nan 8.290 nan 0.000 0.543 704 V N 4.223 124.156 119.914 0.031 0.000 2.387 704 V HA 0.360 4.487 4.120 0.012 0.000 0.260 704 V C -0.876 175.199 176.094 -0.032 0.000 1.054 704 V CA -1.035 61.274 62.300 0.015 0.000 0.967 704 V CB 0.834 32.703 31.823 0.076 0.000 1.036 704 V HN 0.341 nan 8.190 nan 0.000 0.481 705 P HA 0.133 nan 4.420 nan 0.000 0.271 705 P C 1.107 178.328 177.300 -0.133 0.000 1.218 705 P CA -0.069 62.995 63.100 -0.060 0.000 0.780 705 P CB 1.653 33.336 31.700 -0.028 0.000 0.901 706 V N 2.706 122.520 119.914 -0.167 0.000 2.332 706 V HA -0.268 3.859 4.120 0.012 0.000 0.248 706 V C 2.369 178.247 176.094 -0.360 0.000 1.055 706 V CA 2.259 64.361 62.300 -0.329 0.000 1.038 706 V CB -1.303 30.371 31.823 -0.248 0.000 0.651 706 V HN 0.557 nan 8.190 nan 0.000 0.450 707 E N -0.089 120.066 120.200 -0.076 0.000 2.118 707 E HA -0.237 4.120 4.350 0.012 0.000 0.195 707 E C 2.183 178.859 176.600 0.127 0.000 0.992 707 E CA 1.463 57.940 56.400 0.128 0.000 0.804 707 E CB -0.175 29.590 29.700 0.109 0.000 0.741 707 E HN 0.663 nan 8.360 nan 0.000 0.458 708 E N -0.121 120.084 120.200 0.009 0.000 2.318 708 E HA 0.032 4.389 4.350 0.012 0.000 0.193 708 E C 1.802 178.390 176.600 -0.019 0.000 0.998 708 E CA -0.070 56.338 56.400 0.014 0.000 0.859 708 E CB 0.143 29.838 29.700 -0.007 0.000 0.812 708 E HN 0.224 nan 8.360 nan 0.000 0.492 709 L N 0.157 121.300 121.223 -0.132 0.000 2.156 709 L HA -0.113 4.234 4.340 0.012 0.000 0.208 709 L C 1.664 178.472 176.870 -0.104 0.000 1.095 709 L CA 0.689 55.416 54.840 -0.187 0.000 0.770 709 L CB -0.126 41.684 42.059 -0.414 0.000 0.914 709 L HN 0.124 nan 8.230 nan 0.000 0.439 710 F N 0.801 120.743 119.950 -0.013 0.000 2.087 710 F HA -0.340 4.194 4.527 0.012 0.000 0.299 710 F C 2.648 178.525 175.800 0.128 0.000 1.100 710 F CA 2.113 60.159 58.000 0.076 0.000 1.226 710 F CB -0.658 38.387 39.000 0.076 0.000 0.983 710 F HN 0.077 nan 8.300 nan 0.000 0.479 711 K N 0.515 121.060 120.400 0.241 0.000 2.057 711 K HA -0.127 4.200 4.320 0.012 0.000 0.206 711 K C 2.110 178.764 176.600 0.090 0.000 1.050 711 K CA 1.047 57.406 56.287 0.119 0.000 0.935 711 K CB -0.322 32.218 32.500 0.067 0.000 0.715 711 K HN 0.238 nan 8.250 nan 0.000 0.439 712 L N 1.144 122.419 121.223 0.085 0.000 2.081 712 L HA -0.235 4.112 4.340 0.012 0.000 0.212 712 L C 2.396 179.375 176.870 0.181 0.000 1.080 712 L CA 1.111 56.008 54.840 0.096 0.000 0.754 712 L CB -0.449 41.659 42.059 0.081 0.000 0.893 712 L HN 0.261 nan 8.230 nan 0.000 0.433 713 L N -0.368 120.976 121.223 0.203 0.000 2.056 713 L HA -0.196 4.152 4.340 0.012 0.000 0.207 713 L C 2.386 179.372 176.870 0.192 0.000 1.078 713 L CA 1.300 56.287 54.840 0.246 0.000 0.749 713 L CB -0.405 41.835 42.059 0.301 0.000 0.901 713 L HN 0.226 nan 8.230 nan 0.000 0.433 714 K N 0.076 120.523 120.400 0.078 0.000 2.574 714 K HA -0.101 4.226 4.320 0.012 0.000 0.193 714 K C 1.112 177.689 176.600 -0.038 0.000 1.035 714 K CA 0.668 56.884 56.287 -0.119 0.000 0.982 714 K CB 0.058 32.367 32.500 -0.318 0.000 0.795 714 K HN 0.455 nan 8.250 nan 0.000 0.491 715 E N -0.425 119.795 120.200 0.033 0.000 2.498 715 E HA 0.069 4.427 4.350 0.012 0.000 0.203 715 E C 0.495 177.137 176.600 0.070 0.000 1.013 715 E CA 0.091 56.513 56.400 0.037 0.000 0.927 715 E CB 0.898 30.619 29.700 0.036 0.000 1.012 715 E HN 0.364 nan 8.360 nan 0.000 0.482 716 G N 2.558 111.421 108.800 0.105 0.000 2.142 716 G HA2 -0.267 3.701 3.960 0.012 0.000 0.225 716 G HA3 -0.267 3.701 3.960 0.012 0.000 0.225 716 G C -0.256 174.731 174.900 0.145 0.000 1.015 716 G CA 0.213 45.380 45.100 0.113 0.000 0.716 716 G HN 0.434 nan 8.290 nan 0.000 0.508 717 H N 0.389 119.501 119.070 0.070 0.000 2.742 717 H HA 0.772 5.336 4.556 0.012 0.000 0.302 717 H C 0.593 175.937 175.328 0.025 0.000 1.069 717 H CA -0.187 55.890 56.048 0.048 0.000 1.446 717 H CB 0.574 30.368 29.762 0.055 0.000 1.462 717 H HN 0.273 nan 8.280 nan 0.000 0.499 718 R N 3.574 123.782 120.500 -0.488 0.000 2.832 718 R HA 0.360 4.707 4.340 0.012 0.000 0.271 718 R C 0.049 175.854 176.300 -0.824 0.000 0.996 718 R CA -0.843 54.887 56.100 -0.617 0.000 0.977 718 R CB 1.030 31.180 30.300 -0.250 0.000 1.168 718 R HN 0.721 nan 8.270 nan 0.000 0.482 719 M N 0.191 119.200 119.600 -0.985 0.000 2.061 719 M HA 0.035 4.522 4.480 0.012 0.000 0.266 719 M C 0.279 176.485 176.300 -0.157 0.000 1.284 719 M CA 0.780 55.597 55.300 -0.804 0.000 1.112 719 M CB 0.249 32.107 32.600 -1.236 0.000 1.365 719 M HN 0.419 nan 8.290 nan 0.000 0.453 720 D N 0.773 121.191 120.400 0.029 0.000 2.217 720 D HA 0.164 4.811 4.640 0.012 0.000 0.248 720 D C -1.011 175.480 176.300 0.318 0.000 1.008 720 D CA -0.388 53.724 54.000 0.186 0.000 0.914 720 D CB 1.264 42.135 40.800 0.118 0.000 1.182 720 D HN 0.368 nan 8.370 nan 0.000 0.451 721 K N 3.233 123.573 120.400 -0.100 0.000 2.416 721 K HA 0.195 4.523 4.320 0.012 0.000 0.283 721 K C -2.315 174.177 176.600 -0.180 0.000 1.037 721 K CA -0.936 55.064 56.287 -0.479 0.000 0.995 721 K CB 0.484 32.274 32.500 -1.183 0.000 0.938 721 K HN 0.158 nan 8.250 nan 0.000 0.475 722 P HA -0.001 nan 4.420 nan 0.000 0.276 722 P C -0.822 176.355 177.300 -0.206 0.000 1.230 722 P CA -0.342 62.623 63.100 -0.225 0.000 0.776 722 P CB 1.120 32.610 31.700 -0.351 0.000 0.888 723 S N 2.196 117.799 115.700 -0.162 0.000 2.576 723 S HA 0.037 4.514 4.470 0.012 0.000 0.272 723 S C 0.216 174.729 174.600 -0.145 0.000 1.352 723 S CA -0.308 57.809 58.200 -0.137 0.000 1.021 723 S CB -0.546 62.595 63.200 -0.099 0.000 0.887 723 S HN 0.500 nan 8.310 nan 0.000 0.542 724 N N -1.441 117.181 118.700 -0.131 0.000 2.727 724 N HA -0.147 4.600 4.740 0.012 0.000 0.251 724 N C -0.649 174.748 175.510 -0.187 0.000 1.040 724 N CA 0.991 53.966 53.050 -0.125 0.000 0.712 724 N CB -1.991 36.443 38.487 -0.088 0.000 0.912 724 N HN 0.842 nan 8.380 nan 0.000 0.545 725 C N -0.498 118.660 119.300 -0.237 0.000 3.171 725 C HA 0.823 5.290 4.460 0.012 0.000 0.308 725 C C 0.487 175.313 174.990 -0.274 0.000 1.334 725 C CA 0.167 58.963 59.018 -0.370 0.000 1.473 725 C CB 1.255 28.714 27.740 -0.469 0.000 1.866 725 C HN 0.567 nan 8.230 nan 0.000 0.465 726 T N 1.052 115.433 114.554 -0.289 0.000 2.912 726 T HA 0.370 4.727 4.350 0.012 0.000 0.280 726 T C 0.768 175.410 174.700 -0.097 0.000 0.989 726 T CA -0.420 61.583 62.100 -0.162 0.000 0.995 726 T CB 0.851 69.642 68.868 -0.129 0.000 1.077 726 T HN 0.734 nan 8.240 nan 0.000 0.531 727 N N 0.686 119.363 118.700 -0.038 0.000 2.250 727 N HA -0.082 4.665 4.740 0.012 0.000 0.181 727 N C 1.906 177.442 175.510 0.044 0.000 1.017 727 N CA 1.400 54.471 53.050 0.035 0.000 0.866 727 N CB -0.176 38.325 38.487 0.025 0.000 0.985 727 N HN 0.917 nan 8.380 nan 0.000 0.429 728 E N 1.495 121.697 120.200 0.002 0.000 2.110 728 E HA -0.126 4.231 4.350 0.012 0.000 0.193 728 E C 2.007 178.604 176.600 -0.005 0.000 0.988 728 E CA 0.807 57.206 56.400 -0.002 0.000 0.804 728 E CB -0.515 29.182 29.700 -0.006 0.000 0.745 728 E HN 0.252 nan 8.360 nan 0.000 0.458 729 L N -0.216 120.998 121.223 -0.015 0.000 2.005 729 L HA -0.149 4.198 4.340 0.012 0.000 0.207 729 L C 2.742 179.621 176.870 0.015 0.000 1.072 729 L CA 1.404 56.244 54.840 0.001 0.000 0.744 729 L CB -0.608 41.379 42.059 -0.120 0.000 0.895 729 L HN 0.159 nan 8.230 nan 0.000 0.433 730 Y N -0.089 120.140 120.300 -0.117 0.000 2.256 730 Y HA -0.278 4.279 4.550 0.012 0.000 0.288 730 Y C 2.602 178.445 175.900 -0.094 0.000 1.155 730 Y CA 1.397 59.447 58.100 -0.082 0.000 1.203 730 Y CB -0.068 38.356 38.460 -0.061 0.000 0.980 730 Y HN 0.078 nan 8.280 nan 0.000 0.530 731 M N -0.591 118.935 119.600 -0.124 0.000 2.132 731 M HA -0.249 4.238 4.480 0.012 0.000 0.263 731 M C 2.395 178.554 176.300 -0.236 0.000 1.065 731 M CA 1.703 56.891 55.300 -0.187 0.000 1.122 731 M CB -0.937 31.623 32.600 -0.065 0.000 1.365 731 M HN 0.513 nan 8.290 nan 0.000 0.411 732 M N -0.209 119.286 119.600 -0.175 0.000 2.108 732 M HA -0.275 4.213 4.480 0.012 0.000 0.261 732 M C 2.026 178.112 176.300 -0.357 0.000 1.066 732 M CA 1.615 56.812 55.300 -0.171 0.000 1.107 732 M CB -0.059 32.506 32.600 -0.058 0.000 1.356 732 M HN 0.197 nan 8.290 nan 0.000 0.406 733 M N -0.469 118.805 119.600 -0.544 0.000 2.086 733 M HA -0.193 4.294 4.480 0.012 0.000 0.261 733 M C 2.041 177.513 176.300 -1.381 0.000 1.067 733 M CA 1.381 55.995 55.300 -1.143 0.000 1.116 733 M CB -0.758 31.089 32.600 -1.254 0.000 1.348 733 M HN 0.205 nan 8.290 nan 0.000 0.407 734 R N 0.887 120.882 120.500 -0.842 0.000 2.105 734 R HA -0.111 4.236 4.340 0.012 0.000 0.239 734 R C 1.558 177.710 176.300 -0.246 0.000 1.135 734 R CA 1.291 57.149 56.100 -0.402 0.000 0.967 734 R CB -1.232 28.870 30.300 -0.329 0.000 0.861 734 R HN 0.504 nan 8.270 nan 0.000 0.442 735 D N 0.210 120.455 120.400 -0.258 0.000 2.144 735 D HA -0.102 4.545 4.640 0.012 0.000 0.200 735 D C 1.860 178.093 176.300 -0.112 0.000 0.978 735 D CA 0.995 54.922 54.000 -0.121 0.000 0.833 735 D CB -0.094 40.633 40.800 -0.123 0.000 0.961 735 D HN 0.196 nan 8.370 nan 0.000 0.470 736 C N 0.276 119.403 119.300 -0.288 0.000 2.450 736 C HA -0.077 4.390 4.460 0.012 0.000 0.279 736 C C 1.702 176.606 174.990 -0.143 0.000 1.335 736 C CA -0.313 58.564 59.018 -0.236 0.000 1.749 736 C CB -0.891 26.628 27.740 -0.368 0.000 1.963 736 C HN 0.434 nan 8.230 nan 0.000 0.501 737 W N 1.017 122.109 121.300 -0.347 0.000 3.387 737 W HA 0.278 4.945 4.660 0.012 0.000 0.403 737 W C 0.799 177.259 176.519 -0.097 0.000 1.073 737 W CA -0.720 56.206 57.345 -0.699 0.000 1.866 737 W CB -1.836 27.009 29.460 -1.025 0.000 0.981 737 W HN 0.497 nan 8.180 nan 0.000 0.802 738 H N 0.272 119.449 119.070 0.178 0.000 2.790 738 H HA 0.295 4.858 4.556 0.012 0.000 0.358 738 H C 1.500 177.006 175.328 0.298 0.000 1.103 738 H CA 0.982 57.139 56.048 0.183 0.000 1.426 738 H CB 1.451 31.277 29.762 0.108 0.000 1.424 738 H HN 0.061 nan 8.280 nan 0.000 0.599 739 A N 4.064 126.764 122.820 -0.201 0.000 1.902 739 A HA -0.021 4.307 4.320 0.012 0.000 0.217 739 A C 0.558 178.223 177.584 0.134 0.000 1.181 739 A CA 1.246 53.285 52.037 0.003 0.000 0.623 739 A CB -0.291 18.637 19.000 -0.120 0.000 0.818 739 A HN 0.394 nan 8.150 nan 0.000 0.443 740 V N 1.715 121.782 119.914 0.257 0.000 2.461 740 V HA 0.146 4.273 4.120 0.012 0.000 0.275 740 V C -1.125 175.158 176.094 0.315 0.000 1.047 740 V CA -0.922 61.562 62.300 0.306 0.000 0.955 740 V CB 1.241 33.253 31.823 0.314 0.000 0.988 740 V HN 0.353 nan 8.190 nan 0.000 0.471 741 P HA -0.082 nan 4.420 nan 0.000 0.219 741 P C 1.448 178.815 177.300 0.113 0.000 1.150 741 P CA 1.039 64.236 63.100 0.162 0.000 0.814 741 P CB 0.428 32.198 31.700 0.116 0.000 0.787 742 S N 0.262 116.016 115.700 0.089 0.000 2.383 742 S HA -0.096 4.382 4.470 0.012 0.000 0.227 742 S C 1.810 176.412 174.600 0.004 0.000 1.026 742 S CA 1.004 59.232 58.200 0.046 0.000 0.981 742 S CB -0.647 62.577 63.200 0.040 0.000 0.818 742 S HN 0.228 nan 8.310 nan 0.000 0.472 743 Q N 0.805 120.591 119.800 -0.023 0.000 2.415 743 Q HA 0.172 4.519 4.340 0.012 0.000 0.206 743 Q C 0.096 175.963 176.000 -0.221 0.000 0.946 743 Q CA 0.233 55.916 55.803 -0.200 0.000 0.951 743 Q CB -0.089 28.357 28.738 -0.486 0.000 1.026 743 Q HN 0.476 nan 8.270 nan 0.000 0.510 744 R N 1.577 122.044 120.500 -0.055 0.000 2.308 744 R HA 0.242 4.590 4.340 0.012 0.000 0.305 744 R C -2.276 173.985 176.300 -0.065 0.000 1.053 744 R CA -1.808 54.280 56.100 -0.020 0.000 0.957 744 R CB 0.160 30.505 30.300 0.075 0.000 1.022 744 R HN -0.109 nan 8.270 nan 0.000 0.461 745 P HA -0.082 nan 4.420 nan 0.000 0.258 745 P C -0.170 177.045 177.300 -0.140 0.000 1.187 745 P CA 0.390 63.436 63.100 -0.091 0.000 0.767 745 P CB 0.402 32.056 31.700 -0.076 0.000 0.770 746 T N 0.350 114.841 114.554 -0.106 0.000 2.856 746 T HA 0.107 4.465 4.350 0.012 0.000 0.306 746 T C 0.981 175.610 174.700 -0.118 0.000 1.062 746 T CA -0.217 61.810 62.100 -0.121 0.000 1.083 746 T CB 0.151 68.998 68.868 -0.035 0.000 0.984 746 T HN 0.051 nan 8.240 nan 0.000 0.542 747 F N 0.846 120.756 119.950 -0.066 0.000 2.161 747 F HA 0.059 4.594 4.527 0.012 0.000 0.300 747 F C 2.527 178.276 175.800 -0.086 0.000 1.089 747 F CA 1.361 59.285 58.000 -0.125 0.000 1.282 747 F CB -0.537 38.371 39.000 -0.153 0.000 1.010 747 F HN 0.684 nan 8.300 nan 0.000 0.485 748 K N 0.193 120.671 120.400 0.129 0.000 2.026 748 K HA -0.224 4.103 4.320 0.012 0.000 0.208 748 K C 2.031 178.671 176.600 0.066 0.000 1.048 748 K CA 1.664 57.998 56.287 0.078 0.000 0.929 748 K CB -0.166 32.361 32.500 0.046 0.000 0.713 748 K HN 0.308 nan 8.250 nan 0.000 0.439 749 Q N 0.384 120.210 119.800 0.043 0.000 2.124 749 Q HA -0.133 4.214 4.340 0.012 0.000 0.202 749 Q C 2.222 178.252 176.000 0.050 0.000 0.977 749 Q CA 1.357 57.179 55.803 0.032 0.000 0.850 749 Q CB -0.051 28.690 28.738 0.005 0.000 0.901 749 Q HN 0.326 nan 8.270 nan 0.000 0.429 750 L N -0.265 120.992 121.223 0.057 0.000 1.976 750 L HA -0.202 4.145 4.340 0.012 0.000 0.209 750 L C 2.376 179.332 176.870 0.142 0.000 1.071 750 L CA 0.934 55.829 54.840 0.092 0.000 0.746 750 L CB -0.745 41.355 42.059 0.069 0.000 0.890 750 L HN 0.090 nan 8.230 nan 0.000 0.432 751 V N 0.076 120.081 119.914 0.150 0.000 2.313 751 V HA -0.363 3.764 4.120 0.012 0.000 0.253 751 V C 2.434 178.668 176.094 0.233 0.000 1.070 751 V CA 2.150 64.585 62.300 0.225 0.000 1.057 751 V CB -0.675 31.249 31.823 0.168 0.000 0.653 751 V HN 0.487 nan 8.190 nan 0.000 0.450 752 E N -0.323 119.961 120.200 0.139 0.000 2.051 752 E HA -0.215 4.143 4.350 0.012 0.000 0.192 752 E C 2.059 178.694 176.600 0.057 0.000 0.991 752 E CA 1.416 57.868 56.400 0.087 0.000 0.799 752 E CB -0.275 29.461 29.700 0.060 0.000 0.748 752 E HN 0.658 nan 8.360 nan 0.000 0.449 753 D N 1.010 121.450 120.400 0.067 0.000 2.103 753 D HA -0.187 4.460 4.640 0.012 0.000 0.190 753 D C 2.075 178.405 176.300 0.050 0.000 0.997 753 D CA 0.901 54.932 54.000 0.052 0.000 0.833 753 D CB -0.253 40.583 40.800 0.061 0.000 0.961 753 D HN 0.071 nan 8.370 nan 0.000 0.447 754 L N 1.218 122.503 121.223 0.103 0.000 2.051 754 L HA -0.228 4.120 4.340 0.012 0.000 0.214 754 L C 2.255 179.082 176.870 -0.072 0.000 1.076 754 L CA 1.660 56.561 54.840 0.102 0.000 0.758 754 L CB -1.390 40.833 42.059 0.272 0.000 0.890 754 L HN 0.085 nan 8.230 nan 0.000 0.433 755 D N -0.233 120.060 120.400 -0.179 0.000 2.133 755 D HA -0.255 4.392 4.640 0.012 0.000 0.195 755 D C 2.368 178.554 176.300 -0.190 0.000 0.997 755 D CA 1.488 55.264 54.000 -0.373 0.000 0.840 755 D CB 0.026 40.677 40.800 -0.248 0.000 0.947 755 D HN 0.189 nan 8.370 nan 0.000 0.452 756 R N -0.368 120.079 120.500 -0.088 0.000 2.062 756 R HA -0.107 4.240 4.340 0.012 0.000 0.231 756 R C 2.300 178.574 176.300 -0.043 0.000 1.136 756 R CA 1.373 57.441 56.100 -0.052 0.000 0.948 756 R CB -0.396 29.890 30.300 -0.022 0.000 0.845 756 R HN 0.195 nan 8.270 nan 0.000 0.430 757 I N 0.713 121.268 120.570 -0.025 0.000 2.335 757 I HA -0.236 3.941 4.170 0.012 0.000 0.251 757 I C 2.246 178.355 176.117 -0.015 0.000 1.129 757 I CA 0.916 62.213 61.300 -0.004 0.000 1.402 757 I CB -0.232 37.786 38.000 0.032 0.000 1.069 757 I HN 0.019 nan 8.210 nan 0.000 0.424 758 V N 0.634 120.517 119.914 -0.052 0.000 2.343 758 V HA -0.294 3.834 4.120 0.012 0.000 0.247 758 V C 2.662 178.726 176.094 -0.050 0.000 1.051 758 V CA 1.893 64.157 62.300 -0.060 0.000 1.036 758 V CB -1.274 30.453 31.823 -0.160 0.000 0.654 758 V HN 0.512 nan 8.190 nan 0.000 0.451 759 A N -0.481 122.300 122.820 -0.066 0.000 1.972 759 A HA -0.153 4.174 4.320 0.012 0.000 0.219 759 A C 2.125 179.694 177.584 -0.025 0.000 1.169 759 A CA 1.994 54.004 52.037 -0.045 0.000 0.635 759 A CB -0.399 18.572 19.000 -0.048 0.000 0.810 759 A HN 0.464 nan 8.150 nan 0.000 0.446 760 L N -0.818 120.392 121.223 -0.021 0.000 2.202 760 L HA 0.142 4.489 4.340 0.012 0.000 0.205 760 L C 0.651 177.517 176.870 -0.007 0.000 1.083 760 L CA 1.303 56.136 54.840 -0.013 0.000 0.790 760 L CB -0.404 41.648 42.059 -0.012 0.000 0.942 760 L HN 0.160 nan 8.230 nan 0.000 0.452 761 T N 1.345 115.898 114.554 -0.002 0.000 2.761 761 T HA 0.554 4.912 4.350 0.012 0.000 0.296 761 T C -0.077 174.630 174.700 0.012 0.000 0.934 761 T CA 0.308 62.413 62.100 0.008 0.000 1.091 761 T CB 0.335 69.218 68.868 0.025 0.000 0.896 761 T HN 0.592 nan 8.240 nan 0.000 0.515 762 S N 0.000 115.706 115.700 0.011 0.000 2.498 762 S HA 0.000 4.477 4.470 0.012 0.000 0.327 762 S CA 0.000 58.208 58.200 0.013 0.000 1.107 762 S CB 0.000 63.205 63.200 0.008 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517