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 2pmk_1_A DATA FIRST_RESID 465 DATA SEQUENCE HHDITFRNIR FRYKPDSPVI LDNINLSIKQ GEVIGIVGRS GSGKSTLTKL DATA SEQUENCE IQRFYIPENG QVLIDGHDLA LADPNWLRRQ VGVVLQDNVL LNRSIIDNIS DATA SEQUENCE LANPGMSVEK VIYAAKLAGA HDFISELREG YNTIVGEQGA GLSGGQRQRI DATA SEQUENCE AIARALVNNP KILIFDEATS ALDYESEHVI MRNMHKICKG RTVIIIAHRL DATA SEQUENCE STVKNADRII VMEKGKIVEQ GKHKELLSEP ESLYSYLYQL QSD 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.186 175.328 -0.237 0.000 0.993 465 H CA 0.000 55.911 56.048 -0.228 0.000 1.023 465 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 466 H N 4.463 123.245 119.070 -0.480 0.000 2.604 466 H HA 0.103 4.698 4.556 0.066 0.000 0.306 466 H C 0.443 175.479 175.328 -0.486 0.000 1.075 466 H CA -0.424 55.423 56.048 -0.336 0.000 1.357 466 H CB 1.230 30.898 29.762 -0.156 0.000 1.426 466 H HN 0.543 nan 8.280 nan 0.000 0.470 467 D N 2.362 122.699 120.400 -0.104 0.000 2.224 467 D HA 0.029 4.709 4.640 0.067 0.000 0.205 467 D C 0.026 176.365 176.300 0.065 0.000 0.965 467 D CA 1.137 55.151 54.000 0.023 0.000 0.852 467 D CB 0.451 41.320 40.800 0.116 0.000 0.947 467 D HN 0.456 nan 8.370 nan 0.000 0.494 468 I N -0.274 120.344 120.570 0.080 0.000 2.534 468 I HA 0.214 4.424 4.170 0.067 0.000 0.288 468 I C -0.844 175.341 176.117 0.112 0.000 1.077 468 I CA -0.384 60.981 61.300 0.109 0.000 1.051 468 I CB 2.636 40.723 38.000 0.144 0.000 1.234 468 I HN -0.397 nan 8.210 nan 0.000 0.425 469 T N 5.490 120.102 114.554 0.097 0.000 2.881 469 T HA 0.568 4.958 4.350 0.067 0.000 0.290 469 T C -0.820 173.952 174.700 0.121 0.000 1.000 469 T CA -0.476 61.670 62.100 0.076 0.000 0.978 469 T CB 1.125 69.983 68.868 -0.017 0.000 0.997 469 T HN 0.154 nan 8.240 nan 0.000 0.443 470 F N 2.188 122.104 119.950 -0.056 0.000 2.444 470 F HA 0.560 5.127 4.527 0.067 0.000 0.342 470 F C 0.884 176.660 175.800 -0.040 0.000 1.121 470 F CA -1.093 56.885 58.000 -0.037 0.000 0.997 470 F CB 1.599 40.579 39.000 -0.032 0.000 1.130 470 F HN 0.148 nan 8.300 nan 0.000 0.454 471 R N 2.469 123.021 120.500 0.086 0.000 2.388 471 R HA 0.281 4.661 4.340 0.067 0.000 0.314 471 R C -0.509 175.824 176.300 0.054 0.000 0.959 471 R CA -0.892 55.238 56.100 0.050 0.000 0.851 471 R CB 1.001 31.307 30.300 0.011 0.000 1.168 471 R HN 0.781 nan 8.270 nan 0.000 0.472 472 N N 1.422 120.159 118.700 0.062 0.000 2.716 472 N HA -0.203 4.577 4.740 0.067 0.000 0.250 472 N C -0.495 175.058 175.510 0.071 0.000 1.033 472 N CA 0.360 53.444 53.050 0.055 0.000 0.727 472 N CB -0.572 37.935 38.487 0.034 0.000 0.950 472 N HN 0.474 nan 8.380 nan 0.000 0.541 473 I N 0.806 121.445 120.570 0.116 0.000 2.533 473 I HA 0.089 4.299 4.170 0.067 0.000 0.284 473 I C 0.973 177.168 176.117 0.130 0.000 1.109 473 I CA 0.406 61.787 61.300 0.135 0.000 1.412 473 I CB 0.810 38.958 38.000 0.246 0.000 1.396 473 I HN 0.247 nan 8.210 nan 0.000 0.543 474 R N 6.805 127.376 120.500 0.118 0.000 2.534 474 R HA 0.517 4.897 4.340 0.067 0.000 0.301 474 R C -1.916 174.485 176.300 0.169 0.000 0.961 474 R CA -0.507 55.658 56.100 0.109 0.000 0.871 474 R CB 1.609 31.944 30.300 0.059 0.000 1.170 474 R HN 0.420 nan 8.270 nan 0.000 0.446 475 F N 4.669 124.604 119.950 -0.024 0.000 2.581 475 F HA 0.494 5.061 4.527 0.067 0.000 0.311 475 F C -1.375 174.358 175.800 -0.112 0.000 1.113 475 F CA -0.695 57.258 58.000 -0.078 0.000 0.935 475 F CB 1.390 40.321 39.000 -0.114 0.000 1.232 475 F HN 0.606 nan 8.300 nan 0.000 0.445 476 R N 4.027 123.841 120.500 -1.144 0.000 2.795 476 R HA 0.406 4.786 4.340 0.067 0.000 0.275 476 R C -0.938 174.546 176.300 -1.360 0.000 0.981 476 R CA -0.665 54.874 56.100 -0.935 0.000 0.917 476 R CB 1.174 31.242 30.300 -0.386 0.000 1.202 476 R HN 0.729 nan 8.270 nan 0.000 0.469 477 Y N 0.783 120.663 120.300 -0.701 0.000 2.373 477 Y HA 0.149 4.738 4.550 0.066 0.000 0.293 477 Y C 0.333 176.130 175.900 -0.172 0.000 1.129 477 Y CA 1.062 58.926 58.100 -0.394 0.000 1.226 477 Y CB 0.467 38.827 38.460 -0.167 0.000 1.000 477 Y HN 0.295 nan 8.280 nan 0.000 0.549 478 K N -1.520 118.862 120.400 -0.030 0.000 2.508 478 K HA 0.223 4.583 4.320 0.067 0.000 0.260 478 K C -2.241 174.338 176.600 -0.036 0.000 0.949 478 K CA -1.978 54.313 56.287 0.006 0.000 0.834 478 K CB 2.086 34.610 32.500 0.039 0.000 1.365 478 K HN -0.389 nan 8.250 nan 0.000 0.437 479 P HA -0.242 nan 4.420 nan 0.000 0.222 479 P C 0.067 177.353 177.300 -0.024 0.000 1.159 479 P CA 1.729 64.818 63.100 -0.018 0.000 0.920 479 P CB 0.222 31.922 31.700 0.001 0.000 0.793 480 D N -2.065 118.326 120.400 -0.015 0.000 2.349 480 D HA 0.023 4.703 4.640 0.067 0.000 0.214 480 D C 0.573 176.861 176.300 -0.020 0.000 1.063 480 D CA 0.005 53.996 54.000 -0.015 0.000 0.847 480 D CB -0.013 40.784 40.800 -0.006 0.000 0.933 480 D HN 0.204 nan 8.370 nan 0.000 0.513 481 S N 0.028 115.712 115.700 -0.027 0.000 2.645 481 S HA 0.446 4.956 4.470 0.067 0.000 0.266 481 S C -2.469 172.111 174.600 -0.033 0.000 1.258 481 S CA -1.339 56.849 58.200 -0.020 0.000 0.990 481 S CB 1.044 64.242 63.200 -0.004 0.000 0.967 481 S HN -0.199 nan 8.310 nan 0.000 0.556 482 P HA 0.207 nan 4.420 nan 0.000 0.269 482 P C -0.870 176.410 177.300 -0.033 0.000 1.209 482 P CA -0.522 62.570 63.100 -0.013 0.000 0.776 482 P CB 0.270 31.976 31.700 0.010 0.000 0.876 483 V N 4.698 124.592 119.914 -0.033 0.000 2.485 483 V HA -0.045 4.115 4.120 0.067 0.000 0.287 483 V C 1.514 177.611 176.094 0.006 0.000 1.022 483 V CA 0.606 62.882 62.300 -0.040 0.000 1.067 483 V CB -0.032 31.779 31.823 -0.019 0.000 0.967 483 V HN 0.473 nan 8.190 nan 0.000 0.479 484 I N 4.991 125.573 120.570 0.020 0.000 3.081 484 I HA 0.239 4.449 4.170 0.067 0.000 0.274 484 I C 0.502 176.690 176.117 0.117 0.000 1.178 484 I CA 1.022 62.384 61.300 0.103 0.000 1.460 484 I CB -0.148 37.968 38.000 0.194 0.000 1.137 484 I HN 0.381 nan 8.210 nan 0.000 0.443 485 L N 1.193 122.494 121.223 0.130 0.000 2.381 485 L HA 0.442 4.822 4.340 0.067 0.000 0.274 485 L C -1.001 175.925 176.870 0.093 0.000 0.988 485 L CA -0.481 54.430 54.840 0.119 0.000 0.824 485 L CB 2.493 44.650 42.059 0.164 0.000 1.263 485 L HN -0.106 nan 8.230 nan 0.000 0.410 486 D N 3.810 124.248 120.400 0.063 0.000 2.469 486 D HA 0.163 4.843 4.640 0.067 0.000 0.251 486 D C -0.041 176.284 176.300 0.043 0.000 1.173 486 D CA -0.279 53.749 54.000 0.047 0.000 0.882 486 D CB 0.791 41.610 40.800 0.031 0.000 1.129 486 D HN 0.478 nan 8.370 nan 0.000 0.549 487 N N 3.725 122.455 118.700 0.051 0.000 2.714 487 N HA -0.167 4.613 4.740 0.067 0.000 0.253 487 N C -0.798 174.741 175.510 0.048 0.000 1.024 487 N CA 0.254 53.332 53.050 0.047 0.000 0.726 487 N CB -0.846 37.659 38.487 0.030 0.000 0.908 487 N HN 0.447 nan 8.380 nan 0.000 0.542 488 I N 0.960 121.574 120.570 0.073 0.000 2.452 488 I HA 0.106 4.316 4.170 0.067 0.000 0.287 488 I C 0.482 176.650 176.117 0.085 0.000 1.079 488 I CA 0.291 61.624 61.300 0.054 0.000 1.387 488 I CB 0.295 38.325 38.000 0.050 0.000 1.404 488 I HN 0.226 nan 8.210 nan 0.000 0.522 489 N N 7.125 125.842 118.700 0.029 0.000 2.399 489 N HA 0.570 5.349 4.740 0.067 0.000 0.280 489 N C -1.234 174.266 175.510 -0.016 0.000 1.008 489 N CA -0.481 52.589 53.050 0.032 0.000 0.894 489 N CB 2.931 41.425 38.487 0.011 0.000 1.273 489 N HN 0.358 nan 8.380 nan 0.000 0.486 490 L N 1.041 122.263 121.223 -0.001 0.000 2.549 490 L HA 0.485 4.865 4.340 0.067 0.000 0.259 490 L C -1.321 175.522 176.870 -0.045 0.000 0.934 490 L CA -0.207 54.597 54.840 -0.059 0.000 0.865 490 L CB 2.177 44.138 42.059 -0.165 0.000 1.352 490 L HN 0.342 nan 8.230 nan 0.000 0.410 491 S N 5.431 121.059 115.700 -0.121 0.000 2.733 491 S HA 0.694 5.204 4.470 0.067 0.000 0.294 491 S C -0.796 173.748 174.600 -0.093 0.000 1.149 491 S CA -0.321 57.719 58.200 -0.265 0.000 1.034 491 S CB 0.983 63.759 63.200 -0.707 0.000 1.015 491 S HN 0.483 nan 8.310 nan 0.000 0.486 492 I N 3.282 123.874 120.570 0.036 0.000 2.362 492 I HA 0.324 4.534 4.170 0.067 0.000 0.289 492 I C 0.154 176.385 176.117 0.190 0.000 0.994 492 I CA -0.715 60.650 61.300 0.107 0.000 1.158 492 I CB 1.359 39.404 38.000 0.074 0.000 1.315 492 I HN 0.325 nan 8.210 nan 0.000 0.451 493 K N 4.795 125.310 120.400 0.192 0.000 2.295 493 K HA 0.094 4.454 4.320 0.067 0.000 0.270 493 K C 0.270 176.927 176.600 0.094 0.000 1.011 493 K CA -0.567 55.789 56.287 0.116 0.000 0.953 493 K CB 0.542 33.084 32.500 0.069 0.000 0.956 493 K HN 0.476 nan 8.250 nan 0.000 0.477 494 Q N 1.190 121.058 119.800 0.114 0.000 2.269 494 Q HA -0.100 4.280 4.340 0.067 0.000 0.300 494 Q C 0.710 176.768 176.000 0.097 0.000 1.070 494 Q CA 1.731 57.624 55.803 0.151 0.000 0.957 494 Q CB 0.373 29.261 28.738 0.250 0.000 1.131 494 Q HN 0.923 nan 8.270 nan 0.000 0.377 495 G N 3.699 112.549 108.800 0.084 0.000 2.199 495 G HA2 -0.314 3.686 3.960 0.067 0.000 0.254 495 G HA3 -0.314 3.686 3.960 0.067 0.000 0.254 495 G C 0.163 175.099 174.900 0.060 0.000 0.982 495 G CA 0.429 45.568 45.100 0.066 0.000 0.632 495 G HN 0.652 nan 8.290 nan 0.000 0.529 496 E N 0.199 120.436 120.200 0.062 0.000 2.392 496 E HA 0.419 4.809 4.350 0.067 0.000 0.264 496 E C 0.038 176.670 176.600 0.053 0.000 1.024 496 E CA -0.234 56.198 56.400 0.053 0.000 0.903 496 E CB 0.745 30.480 29.700 0.057 0.000 0.963 496 E HN 0.159 nan 8.360 nan 0.000 0.432 497 V N 6.234 126.174 119.914 0.043 0.000 2.347 497 V HA 0.273 4.433 4.120 0.067 0.000 0.280 497 V C -0.258 175.854 176.094 0.030 0.000 1.021 497 V CA -0.674 61.651 62.300 0.041 0.000 0.847 497 V CB 1.015 32.857 31.823 0.031 0.000 0.990 497 V HN 0.540 nan 8.190 nan 0.000 0.444 498 I N 4.093 124.684 120.570 0.035 0.000 2.433 498 I HA 0.584 4.794 4.170 0.067 0.000 0.292 498 I C 0.691 176.824 176.117 0.027 0.000 1.001 498 I CA -0.177 61.137 61.300 0.024 0.000 1.119 498 I CB 1.718 39.732 38.000 0.023 0.000 1.289 498 I HN 0.658 nan 8.210 nan 0.000 0.438 499 G N 6.593 115.407 108.800 0.024 0.000 2.371 499 G HA2 0.743 4.743 3.960 0.067 0.000 0.326 499 G HA3 0.743 4.743 3.960 0.067 0.000 0.326 499 G C -0.677 174.249 174.900 0.043 0.000 1.127 499 G CA -0.422 44.701 45.100 0.038 0.000 0.885 499 G HN 0.477 nan 8.290 nan 0.000 0.477 500 I N 1.901 122.502 120.570 0.052 0.000 2.418 500 I HA 0.454 4.664 4.170 0.067 0.000 0.287 500 I C -0.023 176.137 176.117 0.071 0.000 1.008 500 I CA -1.016 60.313 61.300 0.048 0.000 1.104 500 I CB 1.880 39.895 38.000 0.026 0.000 1.264 500 I HN 0.403 nan 8.210 nan 0.000 0.438 501 V N 2.419 122.386 119.914 0.088 0.000 3.141 501 V HA 1.130 5.289 4.120 0.067 0.000 0.312 501 V C -0.158 175.985 176.094 0.082 0.000 1.157 501 V CA -0.505 61.853 62.300 0.096 0.000 1.041 501 V CB 1.719 33.633 31.823 0.153 0.000 1.071 501 V HN 1.045 nan 8.190 nan 0.000 0.441 502 G N 0.846 109.682 108.800 0.060 0.000 2.333 502 G HA2 0.241 4.241 3.960 0.067 0.000 0.330 502 G HA3 0.241 4.241 3.960 0.067 0.000 0.330 502 G C -1.029 173.887 174.900 0.027 0.000 1.465 502 G CA -0.923 44.208 45.100 0.051 0.000 0.996 502 G HN 1.006 nan 8.290 nan 0.000 0.655 503 R N -0.027 120.491 120.500 0.030 0.000 2.811 503 R HA 0.396 4.776 4.340 0.067 0.000 0.265 503 R C 1.213 177.527 176.300 0.024 0.000 1.026 503 R CA 0.501 56.613 56.100 0.019 0.000 1.142 503 R CB 0.449 30.768 30.300 0.032 0.000 1.027 503 R HN 0.699 nan 8.270 nan 0.000 0.465 504 S N 0.556 116.267 115.700 0.019 0.000 2.549 504 S HA 0.195 4.705 4.470 0.067 0.000 0.286 504 S C 1.192 175.817 174.600 0.041 0.000 1.314 504 S CA 0.662 58.883 58.200 0.036 0.000 1.062 504 S CB 0.384 63.607 63.200 0.038 0.000 0.865 504 S HN 0.841 nan 8.310 nan 0.000 0.498 505 G N 2.911 111.742 108.800 0.051 0.000 2.143 505 G HA2 -0.301 3.699 3.960 0.067 0.000 0.249 505 G HA3 -0.301 3.699 3.960 0.067 0.000 0.249 505 G C 0.811 175.747 174.900 0.060 0.000 0.981 505 G CA 0.863 45.996 45.100 0.055 0.000 0.665 505 G HN 1.640 nan 8.290 nan 0.000 0.528 506 S N -0.854 114.880 115.700 0.056 0.000 2.522 506 S HA 0.409 4.919 4.470 0.067 0.000 0.227 506 S C 2.074 176.710 174.600 0.061 0.000 0.986 506 S CA 1.328 59.560 58.200 0.053 0.000 0.929 506 S CB 0.305 63.532 63.200 0.045 0.000 0.769 506 S HN 2.338 nan 8.310 nan 0.000 0.529 507 G N 1.195 110.042 108.800 0.077 0.000 2.154 507 G HA2 -0.211 3.789 3.960 0.067 0.000 0.186 507 G HA3 -0.211 3.789 3.960 0.067 0.000 0.186 507 G C 0.683 175.624 174.900 0.069 0.000 1.000 507 G CA 0.156 45.310 45.100 0.091 0.000 0.664 507 G HN 0.481 nan 8.290 nan 0.000 0.513 508 K N 0.635 121.072 120.400 0.062 0.000 2.002 508 K HA -0.031 4.329 4.320 0.067 0.000 0.209 508 K C 2.677 179.315 176.600 0.063 0.000 1.048 508 K CA 1.697 58.013 56.287 0.048 0.000 0.930 508 K CB -0.356 32.178 32.500 0.056 0.000 0.714 508 K HN 0.298 nan 8.250 nan 0.000 0.438 509 S N 0.389 116.145 115.700 0.092 0.000 2.368 509 S HA -0.151 4.359 4.470 0.067 0.000 0.225 509 S C 1.960 176.635 174.600 0.125 0.000 1.030 509 S CA 1.882 60.150 58.200 0.114 0.000 0.999 509 S CB -0.457 62.821 63.200 0.131 0.000 0.844 509 S HN 0.287 nan 8.310 nan 0.000 0.459 510 T N 2.750 117.385 114.554 0.135 0.000 2.665 510 T HA -0.125 4.265 4.350 0.067 0.000 0.268 510 T C 1.706 176.423 174.700 0.028 0.000 1.035 510 T CA 1.579 63.743 62.100 0.107 0.000 1.151 510 T CB -0.620 68.334 68.868 0.143 0.000 0.862 510 T HN 0.414 nan 8.240 nan 0.000 0.438 511 L N 1.099 122.344 121.223 0.036 0.000 2.013 511 L HA -0.199 4.181 4.340 0.067 0.000 0.212 511 L C 2.835 179.767 176.870 0.104 0.000 1.073 511 L CA 2.097 56.957 54.840 0.034 0.000 0.753 511 L CB -0.726 41.265 42.059 -0.113 0.000 0.890 511 L HN 0.465 nan 8.230 nan 0.000 0.432 512 T N -3.535 111.058 114.554 0.065 0.000 2.915 512 T HA -0.174 4.215 4.350 0.067 0.000 0.269 512 T C 1.787 176.488 174.700 0.002 0.000 1.071 512 T CA 1.200 63.333 62.100 0.054 0.000 1.132 512 T CB -0.334 68.567 68.868 0.055 0.000 0.878 512 T HN 0.381 nan 8.240 nan 0.000 0.479 513 K N 0.854 121.283 120.400 0.048 0.000 2.097 513 K HA 0.150 4.510 4.320 0.067 0.000 0.205 513 K C 2.293 178.846 176.600 -0.079 0.000 1.050 513 K CA 1.060 57.384 56.287 0.062 0.000 0.938 513 K CB -0.363 32.344 32.500 0.346 0.000 0.718 513 K HN 0.326 nan 8.250 nan 0.000 0.442 514 L N 0.906 122.089 121.223 -0.066 0.000 2.141 514 L HA -0.135 4.245 4.340 0.067 0.000 0.209 514 L C 2.278 179.060 176.870 -0.147 0.000 1.094 514 L CA 0.971 55.734 54.840 -0.127 0.000 0.763 514 L CB -0.410 41.577 42.059 -0.120 0.000 0.908 514 L HN 0.201 nan 8.230 nan 0.000 0.437 515 I N -0.358 120.171 120.570 -0.069 0.000 2.335 515 I HA -0.311 3.899 4.170 0.067 0.000 0.251 515 I C 2.016 178.015 176.117 -0.197 0.000 1.129 515 I CA 1.386 62.633 61.300 -0.088 0.000 1.402 515 I CB -0.129 37.880 38.000 0.015 0.000 1.069 515 I HN 0.382 nan 8.210 nan 0.000 0.424 516 Q N 0.053 119.634 119.800 -0.365 0.000 2.319 516 Q HA 0.117 4.497 4.340 0.067 0.000 0.202 516 Q C 0.404 176.139 176.000 -0.442 0.000 0.896 516 Q CA -0.176 55.282 55.803 -0.575 0.000 0.942 516 Q CB 0.406 28.381 28.738 -1.272 0.000 1.083 516 Q HN 0.215 nan 8.270 nan 0.000 0.510 517 R N -0.205 120.142 120.500 -0.254 0.000 3.516 517 R HA -0.211 4.169 4.340 0.067 0.000 0.271 517 R C -0.165 176.157 176.300 0.036 0.000 1.098 517 R CA 0.043 56.089 56.100 -0.090 0.000 0.732 517 R CB -1.222 29.056 30.300 -0.037 0.000 1.152 517 R HN 0.220 nan 8.270 nan 0.000 0.455 518 F N -1.174 118.727 119.950 -0.082 0.000 2.365 518 F HA 0.006 4.572 4.527 0.066 0.000 0.300 518 F C 0.817 176.307 175.800 -0.517 0.000 1.090 518 F CA 1.013 58.873 58.000 -0.233 0.000 1.408 518 F CB -0.176 38.730 39.000 -0.157 0.000 1.060 518 F HN 0.085 nan 8.300 nan 0.000 0.534 519 Y N -1.888 118.482 120.300 0.115 0.000 2.615 519 Y HA 0.584 5.174 4.550 0.066 0.000 0.341 519 Y C -0.349 175.527 175.900 -0.041 0.000 1.089 519 Y CA -1.598 56.530 58.100 0.047 0.000 1.049 519 Y CB 1.730 40.142 38.460 -0.080 0.000 1.296 519 Y HN -0.422 nan 8.280 nan 0.000 0.470 520 I N 4.169 124.896 120.570 0.261 0.000 2.406 520 I HA 0.382 4.592 4.170 0.067 0.000 0.290 520 I C -2.444 173.837 176.117 0.272 0.000 0.999 520 I CA -2.149 59.252 61.300 0.168 0.000 1.124 520 I CB 2.036 40.117 38.000 0.135 0.000 1.289 520 I HN 0.298 nan 8.210 nan 0.000 0.441 521 P HA 0.124 nan 4.420 nan 0.000 0.278 521 P C 0.062 177.454 177.300 0.154 0.000 1.238 521 P CA -0.293 62.956 63.100 0.248 0.000 0.794 521 P CB 0.933 32.705 31.700 0.119 0.000 0.955 522 E N 1.661 121.938 120.200 0.128 0.000 2.216 522 E HA -0.076 4.314 4.350 0.067 0.000 0.192 522 E C 0.346 176.974 176.600 0.047 0.000 0.988 522 E CA 0.391 56.828 56.400 0.062 0.000 0.834 522 E CB 0.203 29.916 29.700 0.020 0.000 0.772 522 E HN 0.396 nan 8.360 nan 0.000 0.479 523 N N -0.152 118.581 118.700 0.055 0.000 2.242 523 N HA 0.390 5.170 4.740 0.067 0.000 0.292 523 N C -0.491 175.044 175.510 0.042 0.000 1.125 523 N CA 0.474 53.548 53.050 0.040 0.000 0.783 523 N CB 2.159 40.667 38.487 0.035 0.000 1.558 523 N HN 0.246 nan 8.380 nan 0.000 0.472 524 G N 1.400 110.215 108.800 0.025 0.000 2.710 524 G HA2 -0.143 3.857 3.960 0.067 0.000 0.668 524 G HA3 -0.143 3.857 3.960 0.067 0.000 0.668 524 G C -1.682 173.211 174.900 -0.012 0.000 1.320 524 G CA -0.678 44.431 45.100 0.015 0.000 0.860 524 G HN 0.630 nan 8.290 nan 0.000 0.538 525 Q N -1.579 118.198 119.800 -0.038 0.000 2.372 525 Q HA 0.677 5.057 4.340 0.067 0.000 0.273 525 Q C -0.332 175.561 176.000 -0.178 0.000 1.078 525 Q CA -0.775 54.980 55.803 -0.080 0.000 0.806 525 Q CB 2.658 31.366 28.738 -0.050 0.000 1.332 525 Q HN 0.817 nan 8.270 nan 0.000 0.435 526 V N 2.978 122.739 119.914 -0.254 0.000 2.398 526 V HA 0.543 4.703 4.120 0.067 0.000 0.286 526 V C -1.003 174.980 176.094 -0.185 0.000 1.026 526 V CA -0.733 61.323 62.300 -0.407 0.000 0.868 526 V CB 0.967 32.439 31.823 -0.584 0.000 0.982 526 V HN 0.528 nan 8.190 nan 0.000 0.443 527 L N 6.065 127.215 121.223 -0.122 0.000 2.365 527 L HA 0.617 4.997 4.340 0.067 0.000 0.273 527 L C -0.493 176.410 176.870 0.053 0.000 1.000 527 L CA -0.454 54.383 54.840 -0.006 0.000 0.819 527 L CB 1.716 43.773 42.059 -0.002 0.000 1.284 527 L HN 0.318 nan 8.230 nan 0.000 0.418 528 I N 2.355 123.027 120.570 0.171 0.000 2.378 528 I HA 0.321 4.531 4.170 0.067 0.000 0.291 528 I C 0.010 176.330 176.117 0.338 0.000 0.992 528 I CA -0.419 61.029 61.300 0.246 0.000 1.154 528 I CB 1.250 39.439 38.000 0.314 0.000 1.315 528 I HN 0.611 nan 8.210 nan 0.000 0.448 529 D N 5.182 125.721 120.400 0.231 0.000 2.811 529 D HA -0.192 4.488 4.640 0.067 0.000 0.231 529 D C 1.318 177.652 176.300 0.057 0.000 1.157 529 D CA 1.666 55.816 54.000 0.250 0.000 0.716 529 D CB -0.977 40.120 40.800 0.495 0.000 1.077 529 D HN 1.117 nan 8.370 nan 0.000 0.428 530 G N -0.919 107.879 108.800 -0.003 0.000 2.184 530 G HA2 -0.345 3.655 3.960 0.067 0.000 0.264 530 G HA3 -0.345 3.655 3.960 0.067 0.000 0.264 530 G C 0.083 174.903 174.900 -0.134 0.000 0.975 530 G CA 0.369 45.422 45.100 -0.079 0.000 0.642 530 G HN 0.620 nan 8.290 nan 0.000 0.536 531 H N 1.250 120.329 119.070 0.016 0.000 2.652 531 H HA 0.322 4.918 4.556 0.066 0.000 0.298 531 H C -0.265 175.049 175.328 -0.023 0.000 1.076 531 H CA -0.489 55.526 56.048 -0.055 0.000 1.360 531 H CB 1.196 30.848 29.762 -0.184 0.000 1.421 531 H HN 0.251 nan 8.280 nan 0.000 0.464 532 D N 3.661 124.101 120.400 0.067 0.000 2.450 532 D HA -0.061 4.619 4.640 0.067 0.000 0.247 532 D C 1.249 177.569 176.300 0.033 0.000 1.162 532 D CA 0.005 54.020 54.000 0.024 0.000 0.879 532 D CB 0.865 41.665 40.800 0.001 0.000 1.163 532 D HN 0.532 nan 8.370 nan 0.000 0.472 533 L N 3.487 124.723 121.223 0.023 0.000 2.362 533 L HA -0.123 4.257 4.340 0.067 0.000 0.219 533 L C 2.397 179.276 176.870 0.015 0.000 1.134 533 L CA 0.695 55.558 54.840 0.038 0.000 0.807 533 L CB -0.352 41.712 42.059 0.008 0.000 0.927 533 L HN 0.453 nan 8.230 nan 0.000 0.447 534 A N 0.349 123.168 122.820 -0.001 0.000 1.940 534 A HA -0.158 4.202 4.320 0.067 0.000 0.219 534 A C 2.199 179.783 177.584 -0.000 0.000 1.176 534 A CA 1.508 53.545 52.037 0.001 0.000 0.631 534 A CB -0.376 18.623 19.000 -0.002 0.000 0.814 534 A HN 0.424 nan 8.150 nan 0.000 0.446 535 L N -1.330 119.889 121.223 -0.008 0.000 2.463 535 L HA 0.212 4.592 4.340 0.067 0.000 0.219 535 L C 1.474 178.313 176.870 -0.051 0.000 1.088 535 L CA 0.073 54.899 54.840 -0.023 0.000 0.849 535 L CB -0.284 41.761 42.059 -0.023 0.000 1.012 535 L HN 0.367 nan 8.230 nan 0.000 0.468 536 A N 0.432 123.220 122.820 -0.053 0.000 2.445 536 A HA -0.010 4.350 4.320 0.067 0.000 0.242 536 A C -0.056 177.515 177.584 -0.022 0.000 1.075 536 A CA -0.246 51.720 52.037 -0.118 0.000 0.777 536 A CB 0.041 19.009 19.000 -0.055 0.000 1.013 536 A HN 0.168 nan 8.150 nan 0.000 0.493 537 D N 2.219 122.590 120.400 -0.048 0.000 2.450 537 D HA 0.104 4.784 4.640 0.067 0.000 0.247 537 D C -1.580 174.809 176.300 0.148 0.000 1.162 537 D CA -1.295 52.732 54.000 0.044 0.000 0.879 537 D CB 1.035 41.853 40.800 0.030 0.000 1.163 537 D HN 0.149 nan 8.370 nan 0.000 0.472 538 P HA -0.060 nan 4.420 nan 0.000 0.221 538 P C 0.885 178.241 177.300 0.093 0.000 1.150 538 P CA 0.640 63.797 63.100 0.095 0.000 0.800 538 P CB 0.324 32.062 31.700 0.063 0.000 0.787 539 N N -1.525 117.232 118.700 0.094 0.000 2.216 539 N HA -0.155 4.625 4.740 0.067 0.000 0.183 539 N C 1.628 177.197 175.510 0.098 0.000 1.017 539 N CA 0.901 53.997 53.050 0.076 0.000 0.861 539 N CB -0.830 37.695 38.487 0.064 0.000 0.986 539 N HN 0.277 nan 8.380 nan 0.000 0.428 540 W N 2.182 123.457 121.300 -0.042 0.000 2.335 540 W HA -0.120 4.580 4.660 0.068 0.000 0.311 540 W C 2.115 178.604 176.519 -0.049 0.000 1.213 540 W CA 0.778 58.090 57.345 -0.055 0.000 1.274 540 W CB -0.490 28.915 29.460 -0.092 0.000 1.148 540 W HN -0.007 nan 8.180 nan 0.000 0.498 541 L N 1.712 122.982 121.223 0.079 0.000 2.046 541 L HA -0.123 4.257 4.340 0.067 0.000 0.208 541 L C 2.694 179.427 176.870 -0.228 0.000 1.077 541 L CA 2.371 57.106 54.840 -0.175 0.000 0.747 541 L CB -1.206 40.882 42.059 0.048 0.000 0.896 541 L HN 0.121 nan 8.230 nan 0.000 0.432 542 R N -0.727 119.710 120.500 -0.104 0.000 2.120 542 R HA -0.132 4.248 4.340 0.067 0.000 0.234 542 R C 2.311 178.534 176.300 -0.130 0.000 1.123 542 R CA 1.338 57.390 56.100 -0.080 0.000 0.975 542 R CB -0.125 30.168 30.300 -0.012 0.000 0.866 542 R HN 0.368 nan 8.270 nan 0.000 0.446 543 R N -0.361 120.032 120.500 -0.178 0.000 2.236 543 R HA -0.026 4.354 4.340 0.067 0.000 0.208 543 R C 1.938 178.069 176.300 -0.283 0.000 1.036 543 R CA 0.598 56.581 56.100 -0.196 0.000 1.001 543 R CB 0.151 30.353 30.300 -0.162 0.000 0.896 543 R HN 0.269 nan 8.270 nan 0.000 0.464 544 Q N -0.156 119.379 119.800 -0.441 0.000 2.245 544 Q HA 0.057 4.437 4.340 0.067 0.000 0.201 544 Q C 0.369 176.214 176.000 -0.258 0.000 0.955 544 Q CA 0.695 56.225 55.803 -0.454 0.000 0.870 544 Q CB 0.459 28.756 28.738 -0.733 0.000 0.945 544 Q HN 0.056 nan 8.270 nan 0.000 0.461 545 V N 0.059 119.845 119.914 -0.213 0.000 2.540 545 V HA 0.713 4.873 4.120 0.067 0.000 0.302 545 V C 0.032 176.063 176.094 -0.107 0.000 1.035 545 V CA -0.849 61.365 62.300 -0.144 0.000 0.873 545 V CB 1.759 33.492 31.823 -0.150 0.000 0.992 545 V HN 0.143 nan 8.190 nan 0.000 0.428 546 G N 2.885 111.630 108.800 -0.091 0.000 2.470 546 G HA2 0.649 4.649 3.960 0.067 0.000 0.320 546 G HA3 0.649 4.649 3.960 0.067 0.000 0.320 546 G C -1.259 173.580 174.900 -0.103 0.000 1.245 546 G CA -0.498 44.550 45.100 -0.086 0.000 0.935 546 G HN 0.553 nan 8.290 nan 0.000 0.476 547 V N 2.297 122.160 119.914 -0.086 0.000 2.495 547 V HA 0.301 4.461 4.120 0.067 0.000 0.298 547 V C 0.062 176.077 176.094 -0.132 0.000 1.031 547 V CA -0.797 61.447 62.300 -0.093 0.000 0.871 547 V CB 1.873 33.690 31.823 -0.011 0.000 0.988 547 V HN 0.543 nan 8.190 nan 0.000 0.432 548 V N 6.719 126.489 119.914 -0.240 0.000 2.370 548 V HA 0.247 4.407 4.120 0.067 0.000 0.257 548 V C 0.275 176.322 176.094 -0.078 0.000 1.064 548 V CA -0.021 62.135 62.300 -0.240 0.000 0.975 548 V CB 0.182 31.691 31.823 -0.524 0.000 1.067 548 V HN 0.592 nan 8.190 nan 0.000 0.485 549 L N 4.338 125.543 121.223 -0.030 0.000 2.439 549 L HA 0.404 4.784 4.340 0.067 0.000 0.261 549 L C 0.439 177.324 176.870 0.025 0.000 1.153 549 L CA -0.341 54.507 54.840 0.013 0.000 0.808 549 L CB 0.544 42.614 42.059 0.018 0.000 1.126 549 L HN 0.478 nan 8.230 nan 0.000 0.460 550 Q N 1.131 120.952 119.800 0.035 0.000 2.245 550 Q HA 0.165 4.545 4.340 0.067 0.000 0.256 550 Q C -0.583 175.431 176.000 0.023 0.000 0.942 550 Q CA -0.432 55.390 55.803 0.031 0.000 0.896 550 Q CB 1.664 30.422 28.738 0.034 0.000 1.272 550 Q HN 0.584 nan 8.270 nan 0.000 0.442 551 D N 1.482 121.892 120.400 0.017 0.000 2.772 551 D HA -0.188 4.492 4.640 0.067 0.000 0.233 551 D C -0.009 176.299 176.300 0.013 0.000 1.143 551 D CA 0.580 54.587 54.000 0.012 0.000 0.700 551 D CB -0.659 40.146 40.800 0.009 0.000 1.076 551 D HN 0.537 nan 8.370 nan 0.000 0.430 552 N N 0.075 118.784 118.700 0.015 0.000 2.241 552 N HA 0.059 4.839 4.740 0.067 0.000 0.238 552 N C -0.569 174.950 175.510 0.016 0.000 1.244 552 N CA 0.029 53.088 53.050 0.014 0.000 0.880 552 N CB 1.029 39.525 38.487 0.015 0.000 1.179 552 N HN -0.051 nan 8.380 nan 0.000 0.513 553 V N 2.674 122.599 119.914 0.018 0.000 2.385 553 V HA 0.295 4.455 4.120 0.067 0.000 0.269 553 V C 0.519 176.624 176.094 0.019 0.000 1.043 553 V CA -0.436 61.878 62.300 0.023 0.000 0.906 553 V CB 1.331 33.172 31.823 0.031 0.000 0.995 553 V HN 0.085 nan 8.190 nan 0.000 0.467 554 L N 6.213 127.447 121.223 0.019 0.000 2.315 554 L HA 0.259 4.639 4.340 0.067 0.000 0.283 554 L C 1.256 178.136 176.870 0.016 0.000 1.089 554 L CA -0.202 54.647 54.840 0.015 0.000 0.833 554 L CB 0.683 42.750 42.059 0.014 0.000 1.170 554 L HN 0.627 nan 8.230 nan 0.000 0.442 555 L N 2.635 123.866 121.223 0.013 0.000 2.291 555 L HA -0.087 4.293 4.340 0.067 0.000 0.214 555 L C 1.427 178.304 176.870 0.012 0.000 1.120 555 L CA 0.669 55.516 54.840 0.012 0.000 0.799 555 L CB -0.336 41.727 42.059 0.008 0.000 0.925 555 L HN 0.722 nan 8.230 nan 0.000 0.446 556 N N 0.403 119.109 118.700 0.011 0.000 2.383 556 N HA 0.088 4.868 4.740 0.067 0.000 0.192 556 N C 0.185 175.704 175.510 0.014 0.000 1.141 556 N CA 0.315 53.371 53.050 0.011 0.000 0.851 556 N CB 0.451 38.943 38.487 0.008 0.000 0.976 556 N HN 0.361 nan 8.380 nan 0.000 0.465 557 R N -0.462 120.048 120.500 0.018 0.000 2.867 557 R HA 0.314 4.694 4.340 0.067 0.000 0.268 557 R C -0.006 176.311 176.300 0.027 0.000 1.014 557 R CA -0.667 55.446 56.100 0.021 0.000 0.946 557 R CB 1.453 31.765 30.300 0.021 0.000 1.208 557 R HN 0.020 nan 8.270 nan 0.000 0.477 558 S N 0.077 115.797 115.700 0.033 0.000 2.589 558 S HA 0.103 4.613 4.470 0.067 0.000 0.265 558 S C 1.507 176.137 174.600 0.049 0.000 1.342 558 S CA -0.467 57.758 58.200 0.042 0.000 1.005 558 S CB 0.388 63.619 63.200 0.052 0.000 0.909 558 S HN 0.580 nan 8.310 nan 0.000 0.555 559 I N 1.185 121.784 120.570 0.047 0.000 2.163 559 I HA -0.169 4.041 4.170 0.067 0.000 0.243 559 I C 2.421 178.603 176.117 0.109 0.000 1.085 559 I CA 1.628 62.954 61.300 0.044 0.000 1.347 559 I CB -0.399 37.569 38.000 -0.053 0.000 1.044 559 I HN 0.736 nan 8.210 nan 0.000 0.408 560 I N 0.889 121.567 120.570 0.180 0.000 2.226 560 I HA -0.337 3.873 4.170 0.067 0.000 0.245 560 I C 1.889 178.063 176.117 0.095 0.000 1.100 560 I CA 1.860 63.274 61.300 0.190 0.000 1.374 560 I CB -0.176 37.927 38.000 0.173 0.000 1.057 560 I HN 0.219 nan 8.210 nan 0.000 0.413 561 D N 0.752 121.194 120.400 0.070 0.000 2.144 561 D HA -0.165 4.515 4.640 0.067 0.000 0.200 561 D C 1.942 178.266 176.300 0.041 0.000 0.978 561 D CA 0.904 54.931 54.000 0.045 0.000 0.833 561 D CB -0.420 40.401 40.800 0.035 0.000 0.961 561 D HN 0.374 nan 8.370 nan 0.000 0.470 562 N N 0.309 119.037 118.700 0.047 0.000 2.223 562 N HA -0.078 4.702 4.740 0.067 0.000 0.185 562 N C 1.894 177.430 175.510 0.043 0.000 1.016 562 N CA 0.564 53.638 53.050 0.041 0.000 0.863 562 N CB 0.064 38.577 38.487 0.043 0.000 0.983 562 N HN 0.293 nan 8.380 nan 0.000 0.429 563 I N 0.395 121.001 120.570 0.059 0.000 2.500 563 I HA -0.133 4.077 4.170 0.067 0.000 0.252 563 I C 1.632 177.771 176.117 0.037 0.000 1.142 563 I CA 0.763 62.097 61.300 0.057 0.000 1.451 563 I CB -0.086 37.969 38.000 0.092 0.000 1.093 563 I HN 0.067 nan 8.210 nan 0.000 0.430 564 S N 0.390 116.110 115.700 0.033 0.000 2.582 564 S HA 0.135 4.645 4.470 0.067 0.000 0.234 564 S C 1.061 175.668 174.600 0.012 0.000 0.961 564 S CA -0.371 57.839 58.200 0.017 0.000 0.953 564 S CB -0.294 62.913 63.200 0.012 0.000 0.800 564 S HN 0.232 nan 8.310 nan 0.000 0.471 565 L N 1.719 122.951 121.223 0.014 0.000 3.062 565 L HA 0.383 4.763 4.340 0.067 0.000 0.264 565 L C 1.223 178.096 176.870 0.005 0.000 1.242 565 L CA 0.485 55.331 54.840 0.010 0.000 1.072 565 L CB -0.902 41.164 42.059 0.012 0.000 1.420 565 L HN 0.557 nan 8.230 nan 0.000 0.412 566 A N -0.528 122.293 122.820 0.002 0.000 1.817 566 A HA 0.178 4.538 4.320 0.067 0.000 0.204 566 A C 1.112 178.694 177.584 -0.003 0.000 1.741 566 A CA -0.024 52.013 52.037 -0.001 0.000 1.196 566 A CB 0.049 19.047 19.000 -0.004 0.000 1.211 566 A HN 0.407 nan 8.150 nan 0.000 0.450 567 N N 0.401 119.098 118.700 -0.005 0.000 2.757 567 N HA 0.231 5.011 4.740 0.067 0.000 0.296 567 N C -2.089 173.417 175.510 -0.006 0.000 1.874 567 N CA -1.526 51.520 53.050 -0.007 0.000 0.885 567 N CB 0.941 39.421 38.487 -0.011 0.000 1.242 567 N HN -0.118 nan 8.380 nan 0.000 0.488 568 P HA -0.218 nan 4.420 nan 0.000 0.232 568 P C 1.115 178.412 177.300 -0.005 0.000 1.135 568 P CA 1.671 64.770 63.100 -0.001 0.000 0.969 568 P CB -0.126 31.574 31.700 0.000 0.000 0.777 569 G N -1.484 107.311 108.800 -0.008 0.000 3.155 569 G HA2 0.182 4.182 3.960 0.067 0.000 0.213 569 G HA3 0.182 4.182 3.960 0.067 0.000 0.213 569 G C 0.459 175.349 174.900 -0.017 0.000 1.196 569 G CA -0.087 45.007 45.100 -0.011 0.000 0.846 569 G HN 0.343 nan 8.290 nan 0.000 0.516 570 M N 0.139 119.728 119.600 -0.018 0.000 2.288 570 M HA 0.576 5.096 4.480 0.067 0.000 0.334 570 M C 0.622 176.902 176.300 -0.034 0.000 1.150 570 M CA -0.668 54.616 55.300 -0.025 0.000 1.118 570 M CB 1.169 33.754 32.600 -0.024 0.000 1.501 570 M HN -0.026 nan 8.290 nan 0.000 0.462 571 S N 1.599 117.274 115.700 -0.043 0.000 2.568 571 S HA 0.090 4.599 4.470 0.067 0.000 0.282 571 S C 0.922 175.480 174.600 -0.070 0.000 1.338 571 S CA -0.401 57.767 58.200 -0.053 0.000 1.045 571 S CB 1.117 64.282 63.200 -0.057 0.000 0.873 571 S HN 0.886 nan 8.310 nan 0.000 0.516 572 V N 2.304 122.167 119.914 -0.086 0.000 2.392 572 V HA -0.159 4.001 4.120 0.067 0.000 0.249 572 V C 2.235 178.239 176.094 -0.149 0.000 1.059 572 V CA 2.565 64.782 62.300 -0.138 0.000 1.051 572 V CB -1.108 30.629 31.823 -0.144 0.000 0.658 572 V HN 0.979 nan 8.190 nan 0.000 0.455 573 E N 0.312 120.449 120.200 -0.104 0.000 2.058 573 E HA -0.211 4.178 4.350 0.067 0.000 0.194 573 E C 2.277 178.841 176.600 -0.061 0.000 0.997 573 E CA 1.738 58.087 56.400 -0.086 0.000 0.801 573 E CB -0.300 29.356 29.700 -0.073 0.000 0.746 573 E HN 0.601 nan 8.360 nan 0.000 0.450 574 K N 0.061 120.423 120.400 -0.064 0.000 2.097 574 K HA -0.079 4.281 4.320 0.067 0.000 0.205 574 K C 2.108 178.712 176.600 0.006 0.000 1.050 574 K CA 1.098 57.362 56.287 -0.039 0.000 0.938 574 K CB -0.133 32.335 32.500 -0.053 0.000 0.718 574 K HN 0.002 nan 8.250 nan 0.000 0.442 575 V N 1.860 121.751 119.914 -0.037 0.000 2.295 575 V HA -0.254 3.906 4.120 0.067 0.000 0.246 575 V C 2.195 178.275 176.094 -0.022 0.000 1.049 575 V CA 1.670 63.953 62.300 -0.029 0.000 1.024 575 V CB -0.357 31.414 31.823 -0.088 0.000 0.648 575 V HN 0.267 nan 8.190 nan 0.000 0.447 576 I N -1.159 119.333 120.570 -0.130 0.000 2.226 576 I HA -0.298 3.912 4.170 0.067 0.000 0.245 576 I C 2.409 178.491 176.117 -0.058 0.000 1.100 576 I CA 2.052 63.271 61.300 -0.134 0.000 1.374 576 I CB -0.411 37.438 38.000 -0.252 0.000 1.057 576 I HN 0.362 nan 8.210 nan 0.000 0.413 577 Y N 1.517 121.739 120.300 -0.129 0.000 2.181 577 Y HA -0.289 4.302 4.550 0.069 0.000 0.288 577 Y C 2.530 178.394 175.900 -0.060 0.000 1.146 577 Y CA 1.611 59.650 58.100 -0.101 0.000 1.164 577 Y CB -0.214 38.196 38.460 -0.083 0.000 0.982 577 Y HN 0.121 nan 8.280 nan 0.000 0.515 578 A N 0.336 123.239 122.820 0.138 0.000 1.902 578 A HA -0.119 4.241 4.320 0.067 0.000 0.217 578 A C 2.370 179.958 177.584 0.006 0.000 1.181 578 A CA 1.741 53.818 52.037 0.066 0.000 0.623 578 A CB -1.440 17.609 19.000 0.083 0.000 0.818 578 A HN 0.592 nan 8.150 nan 0.000 0.443 579 A N -0.278 122.569 122.820 0.044 0.000 1.930 579 A HA -0.134 4.226 4.320 0.067 0.000 0.217 579 A C 2.098 179.692 177.584 0.016 0.000 1.175 579 A CA 1.762 53.839 52.037 0.067 0.000 0.627 579 A CB -0.373 18.759 19.000 0.220 0.000 0.815 579 A HN 0.549 nan 8.150 nan 0.000 0.443 580 K N -0.346 120.015 120.400 -0.066 0.000 2.025 580 K HA -0.008 4.352 4.320 0.067 0.000 0.207 580 K C 1.851 178.361 176.600 -0.150 0.000 1.049 580 K CA 1.304 57.517 56.287 -0.122 0.000 0.933 580 K CB -0.374 31.973 32.500 -0.254 0.000 0.714 580 K HN 0.446 nan 8.250 nan 0.000 0.438 581 L N 0.459 121.547 121.223 -0.226 0.000 2.042 581 L HA -0.197 4.183 4.340 0.067 0.000 0.210 581 L C 2.439 179.261 176.870 -0.081 0.000 1.076 581 L CA 1.226 55.954 54.840 -0.187 0.000 0.749 581 L CB -0.518 41.427 42.059 -0.191 0.000 0.893 581 L HN 0.233 nan 8.230 nan 0.000 0.432 582 A N -0.615 122.184 122.820 -0.035 0.000 2.168 582 A HA 0.154 4.514 4.320 0.067 0.000 0.215 582 A C 1.749 179.359 177.584 0.044 0.000 1.152 582 A CA 0.897 52.946 52.037 0.020 0.000 0.716 582 A CB -0.513 18.508 19.000 0.036 0.000 0.794 582 A HN 0.571 nan 8.150 nan 0.000 0.465 583 G N -2.347 106.469 108.800 0.027 0.000 2.147 583 G HA2 -0.039 3.961 3.960 0.067 0.000 0.244 583 G HA3 -0.039 3.961 3.960 0.067 0.000 0.244 583 G C 0.852 175.819 174.900 0.112 0.000 1.005 583 G CA 0.806 45.944 45.100 0.064 0.000 0.713 583 G HN 1.430 nan 8.290 nan 0.000 0.515 584 A N -1.064 121.772 122.820 0.027 0.000 2.140 584 A HA 0.431 4.791 4.320 0.067 0.000 0.209 584 A C 1.523 178.787 177.584 -0.533 0.000 1.181 584 A CA 1.574 53.476 52.037 -0.225 0.000 0.824 584 A CB -0.204 18.683 19.000 -0.188 0.000 0.879 584 A HN 0.884 nan 8.150 nan 0.000 0.480 585 H N 1.073 119.983 119.070 -0.266 0.000 2.352 585 H HA -0.146 4.449 4.556 0.066 0.000 0.299 585 H C 1.352 176.552 175.328 -0.213 0.000 1.097 585 H CA 2.212 58.143 56.048 -0.194 0.000 1.311 585 H CB 0.006 29.756 29.762 -0.020 0.000 1.377 585 H HN 0.366 nan 8.280 nan 0.000 0.504 586 D N -0.204 120.095 120.400 -0.168 0.000 2.097 586 D HA -0.173 4.507 4.640 0.067 0.000 0.195 586 D C 2.154 178.367 176.300 -0.145 0.000 0.989 586 D CA 1.592 55.506 54.000 -0.144 0.000 0.827 586 D CB -0.661 40.151 40.800 0.019 0.000 0.966 586 D HN 0.603 nan 8.370 nan 0.000 0.456 587 F N 0.433 120.321 119.950 -0.102 0.000 2.259 587 F HA 0.079 4.646 4.527 0.066 0.000 0.298 587 F C 2.051 177.756 175.800 -0.158 0.000 1.088 587 F CA 0.470 58.409 58.000 -0.101 0.000 1.358 587 F CB -0.868 38.094 39.000 -0.063 0.000 1.040 587 F HN -0.125 nan 8.300 nan 0.000 0.505 588 I N 1.295 121.389 120.570 -0.793 0.000 2.179 588 I HA -0.280 3.930 4.170 0.067 0.000 0.242 588 I C 2.817 178.688 176.117 -0.410 0.000 1.088 588 I CA 1.690 62.586 61.300 -0.672 0.000 1.357 588 I CB -0.745 36.607 38.000 -1.079 0.000 1.051 588 I HN 0.430 nan 8.210 nan 0.000 0.409 589 S N 0.355 115.793 115.700 -0.436 0.000 2.469 589 S HA -0.160 4.350 4.470 0.067 0.000 0.238 589 S C 1.478 175.998 174.600 -0.134 0.000 0.998 589 S CA 1.073 59.105 58.200 -0.280 0.000 0.957 589 S CB -0.429 62.517 63.200 -0.424 0.000 0.764 589 S HN 0.540 nan 8.310 nan 0.000 0.514 590 E N 0.408 120.550 120.200 -0.097 0.000 2.481 590 E HA 0.279 4.669 4.350 0.067 0.000 0.198 590 E C -0.280 176.313 176.600 -0.011 0.000 1.027 590 E CA -0.231 56.150 56.400 -0.031 0.000 0.900 590 E CB 0.191 29.889 29.700 -0.002 0.000 0.993 590 E HN 0.550 nan 8.360 nan 0.000 0.482 591 L N 1.326 122.535 121.223 -0.023 0.000 2.371 591 L HA 0.209 4.589 4.340 0.067 0.000 0.272 591 L C 1.623 178.488 176.870 -0.009 0.000 1.124 591 L CA -0.430 54.406 54.840 -0.006 0.000 0.816 591 L CB 0.746 42.799 42.059 -0.010 0.000 1.129 591 L HN -0.051 nan 8.230 nan 0.000 0.448 592 R N 1.766 122.267 120.500 0.001 0.000 2.112 592 R HA -0.193 4.187 4.340 0.067 0.000 0.242 592 R C 1.436 177.740 176.300 0.007 0.000 1.137 592 R CA 1.887 57.990 56.100 0.004 0.000 0.944 592 R CB -0.018 30.286 30.300 0.006 0.000 0.857 592 R HN 0.605 nan 8.270 nan 0.000 0.435 593 E N -0.331 119.873 120.200 0.007 0.000 2.479 593 E HA 0.163 4.553 4.350 0.067 0.000 0.193 593 E C 1.120 177.732 176.600 0.020 0.000 1.049 593 E CA 0.627 57.036 56.400 0.016 0.000 0.870 593 E CB 0.140 29.850 29.700 0.017 0.000 0.944 593 E HN 0.523 nan 8.360 nan 0.000 0.492 594 G N 1.572 110.369 108.800 -0.005 0.000 2.611 594 G HA2 -0.401 3.599 3.960 0.067 0.000 0.301 594 G HA3 -0.401 3.599 3.960 0.067 0.000 0.301 594 G C 0.748 175.610 174.900 -0.063 0.000 1.233 594 G CA 0.576 45.661 45.100 -0.025 0.000 0.993 594 G HN 0.316 nan 8.290 nan 0.000 0.553 595 Y N 1.551 121.838 120.300 -0.020 0.000 2.421 595 Y HA -0.007 4.583 4.550 0.067 0.000 0.292 595 Y C 2.885 178.785 175.900 0.000 0.000 1.136 595 Y CA 1.699 59.791 58.100 -0.013 0.000 1.255 595 Y CB -0.021 38.438 38.460 -0.002 0.000 0.991 595 Y HN 0.345 nan 8.280 nan 0.000 0.552 596 N N -0.701 118.075 118.700 0.127 0.000 2.467 596 N HA -0.037 4.742 4.740 0.067 0.000 0.184 596 N C 0.099 175.635 175.510 0.044 0.000 1.106 596 N CA 0.418 53.514 53.050 0.077 0.000 0.892 596 N CB -0.336 38.189 38.487 0.064 0.000 0.969 596 N HN 0.085 nan 8.380 nan 0.000 0.454 597 T N 2.598 117.168 114.554 0.026 0.000 2.905 597 T HA -0.001 4.389 4.350 0.067 0.000 0.299 597 T C 0.764 175.477 174.700 0.021 0.000 1.024 597 T CA -0.002 62.107 62.100 0.015 0.000 1.151 597 T CB 0.609 69.477 68.868 0.001 0.000 0.987 597 T HN -0.024 nan 8.240 nan 0.000 0.535 598 I N 4.834 125.416 120.570 0.020 0.000 2.533 598 I HA 0.003 4.213 4.170 0.067 0.000 0.284 598 I C 1.797 177.927 176.117 0.021 0.000 1.109 598 I CA -0.004 61.308 61.300 0.020 0.000 1.412 598 I CB 0.571 38.581 38.000 0.017 0.000 1.396 598 I HN 0.488 nan 8.210 nan 0.000 0.543 599 V N 6.755 126.684 119.914 0.024 0.000 2.392 599 V HA -0.174 3.986 4.120 0.067 0.000 0.249 599 V C 1.692 177.797 176.094 0.019 0.000 1.059 599 V CA 1.754 64.071 62.300 0.028 0.000 1.051 599 V CB -0.778 31.064 31.823 0.032 0.000 0.658 599 V HN 0.959 nan 8.190 nan 0.000 0.455 600 G N -0.403 108.405 108.800 0.014 0.000 2.684 600 G HA2 0.099 4.099 3.960 0.067 0.000 0.255 600 G HA3 0.099 4.099 3.960 0.067 0.000 0.255 600 G C 0.726 175.628 174.900 0.004 0.000 1.219 600 G CA -0.228 44.877 45.100 0.008 0.000 0.901 600 G HN 0.362 nan 8.290 nan 0.000 0.548 601 E N -0.503 119.697 120.200 0.000 0.000 2.333 601 E HA -0.179 4.211 4.350 0.067 0.000 0.198 601 E C 2.011 178.610 176.600 -0.002 0.000 1.007 601 E CA 0.966 57.364 56.400 -0.003 0.000 0.845 601 E CB 0.019 29.716 29.700 -0.005 0.000 0.766 601 E HN 0.766 nan 8.360 nan 0.000 0.507 602 Q N 0.167 119.967 119.800 0.000 0.000 2.376 602 Q HA 0.031 4.411 4.340 0.067 0.000 0.206 602 Q C 1.718 177.719 176.000 0.003 0.000 0.921 602 Q CA 0.783 56.587 55.803 0.001 0.000 0.911 602 Q CB 0.206 28.946 28.738 0.002 0.000 1.032 602 Q HN 0.233 nan 8.270 nan 0.000 0.510 603 G N 0.126 108.929 108.800 0.005 0.000 2.648 603 G HA2 0.052 4.052 3.960 0.067 0.000 0.217 603 G HA3 0.052 4.052 3.960 0.067 0.000 0.217 603 G C 1.018 175.922 174.900 0.007 0.000 1.386 603 G CA 0.663 45.768 45.100 0.007 0.000 0.920 603 G HN 0.370 nan 8.290 nan 0.000 0.540 604 A N -1.373 121.453 122.820 0.009 0.000 2.192 604 A HA 0.513 4.873 4.320 0.067 0.000 0.208 604 A C 1.654 179.237 177.584 -0.001 0.000 1.220 604 A CA 1.296 53.339 52.037 0.009 0.000 0.900 604 A CB -0.134 18.879 19.000 0.022 0.000 0.937 604 A HN 1.969 nan 8.150 nan 0.000 0.487 605 G N 0.584 109.382 108.800 -0.002 0.000 2.351 605 G HA2 -0.187 3.813 3.960 0.067 0.000 0.297 605 G HA3 -0.187 3.813 3.960 0.067 0.000 0.297 605 G C -0.029 174.854 174.900 -0.029 0.000 1.054 605 G CA 0.354 45.446 45.100 -0.013 0.000 1.123 605 G HN 0.484 nan 8.290 nan 0.000 0.512 606 L N 0.405 121.611 121.223 -0.030 0.000 2.476 606 L HA 0.444 4.824 4.340 0.067 0.000 0.264 606 L C 1.633 178.450 176.870 -0.088 0.000 1.224 606 L CA 0.061 54.856 54.840 -0.074 0.000 0.821 606 L CB 0.629 42.661 42.059 -0.045 0.000 1.101 606 L HN 0.632 nan 8.230 nan 0.000 0.488 607 S N 0.130 115.744 115.700 -0.143 0.000 2.655 607 S HA 0.225 4.735 4.470 0.067 0.000 0.265 607 S C 1.123 175.668 174.600 -0.090 0.000 1.240 607 S CA -0.276 57.857 58.200 -0.111 0.000 0.986 607 S CB 1.280 64.401 63.200 -0.131 0.000 0.985 607 S HN 0.762 nan 8.310 nan 0.000 0.562 608 G N 0.144 108.907 108.800 -0.060 0.000 2.422 608 G HA2 0.046 4.046 3.960 0.067 0.000 0.218 608 G HA3 0.046 4.046 3.960 0.067 0.000 0.218 608 G C 1.273 176.150 174.900 -0.038 0.000 1.146 608 G CA 0.516 45.593 45.100 -0.039 0.000 0.769 608 G HN 0.981 nan 8.290 nan 0.000 0.547 609 G N -0.167 108.599 108.800 -0.057 0.000 2.448 609 G HA2 -0.046 3.954 3.960 0.067 0.000 0.218 609 G HA3 -0.046 3.954 3.960 0.067 0.000 0.218 609 G C 1.746 176.603 174.900 -0.071 0.000 1.135 609 G CA 0.778 45.850 45.100 -0.047 0.000 0.784 609 G HN 0.499 nan 8.290 nan 0.000 0.543 610 Q N -0.073 119.615 119.800 -0.187 0.000 2.049 610 Q HA 0.025 4.405 4.340 0.067 0.000 0.198 610 Q C 2.802 178.819 176.000 0.028 0.000 0.971 610 Q CA 0.710 56.319 55.803 -0.322 0.000 0.833 610 Q CB -0.125 28.138 28.738 -0.792 0.000 0.896 610 Q HN 0.345 nan 8.270 nan 0.000 0.434 611 R N 0.384 120.887 120.500 0.005 0.000 2.105 611 R HA -0.195 4.185 4.340 0.067 0.000 0.239 611 R C 2.269 178.611 176.300 0.069 0.000 1.135 611 R CA 1.351 57.485 56.100 0.056 0.000 0.967 611 R CB -0.172 30.142 30.300 0.023 0.000 0.861 611 R HN 0.169 nan 8.270 nan 0.000 0.442 612 Q N 0.856 120.688 119.800 0.052 0.000 2.170 612 Q HA -0.100 4.280 4.340 0.067 0.000 0.203 612 Q C 1.804 177.859 176.000 0.092 0.000 0.976 612 Q CA 1.592 57.434 55.803 0.064 0.000 0.858 612 Q CB 0.032 28.803 28.738 0.055 0.000 0.907 612 Q HN 0.206 nan 8.270 nan 0.000 0.433 613 R N -0.693 119.883 120.500 0.127 0.000 2.115 613 R HA 0.020 4.400 4.340 0.067 0.000 0.226 613 R C 2.229 178.609 176.300 0.133 0.000 1.100 613 R CA 1.211 57.404 56.100 0.155 0.000 0.980 613 R CB -0.241 30.201 30.300 0.237 0.000 0.875 613 R HN 0.315 nan 8.270 nan 0.000 0.445 614 I N 0.611 121.273 120.570 0.154 0.000 2.226 614 I HA -0.278 3.932 4.170 0.067 0.000 0.245 614 I C 2.549 178.703 176.117 0.061 0.000 1.100 614 I CA 1.269 62.629 61.300 0.101 0.000 1.374 614 I CB -0.375 37.693 38.000 0.114 0.000 1.057 614 I HN 0.196 nan 8.210 nan 0.000 0.413 615 A N 1.006 123.858 122.820 0.053 0.000 1.902 615 A HA -0.172 4.188 4.320 0.067 0.000 0.217 615 A C 2.291 179.868 177.584 -0.012 0.000 1.181 615 A CA 1.468 53.517 52.037 0.021 0.000 0.623 615 A CB -0.785 18.227 19.000 0.021 0.000 0.818 615 A HN 0.389 nan 8.150 nan 0.000 0.443 616 I N -0.277 120.293 120.570 0.001 0.000 2.226 616 I HA -0.290 3.920 4.170 0.067 0.000 0.245 616 I C 2.989 179.091 176.117 -0.024 0.000 1.100 616 I CA 1.057 62.335 61.300 -0.036 0.000 1.374 616 I CB -0.403 37.620 38.000 0.038 0.000 1.057 616 I HN 0.363 nan 8.210 nan 0.000 0.413 617 A N 0.817 123.646 122.820 0.015 0.000 1.908 617 A HA -0.267 4.093 4.320 0.067 0.000 0.218 617 A C 2.457 180.051 177.584 0.016 0.000 1.181 617 A CA 1.895 53.947 52.037 0.025 0.000 0.627 617 A CB -0.712 18.317 19.000 0.049 0.000 0.818 617 A HN 0.365 nan 8.150 nan 0.000 0.445 618 R N -0.362 120.145 120.500 0.012 0.000 2.091 618 R HA -0.141 4.239 4.340 0.067 0.000 0.238 618 R C 2.243 178.532 176.300 -0.019 0.000 1.136 618 R CA 1.556 57.658 56.100 0.004 0.000 0.959 618 R CB -0.424 29.880 30.300 0.006 0.000 0.856 618 R HN 0.443 nan 8.270 nan 0.000 0.437 619 A N 0.587 123.378 122.820 -0.049 0.000 2.019 619 A HA -0.076 4.284 4.320 0.067 0.000 0.219 619 A C 2.049 179.595 177.584 -0.064 0.000 1.164 619 A CA 1.021 53.009 52.037 -0.081 0.000 0.644 619 A CB -0.228 18.674 19.000 -0.164 0.000 0.805 619 A HN 0.368 nan 8.150 nan 0.000 0.449 620 L N -1.280 119.919 121.223 -0.039 0.000 2.477 620 L HA 0.031 4.411 4.340 0.067 0.000 0.220 620 L C 2.273 179.151 176.870 0.015 0.000 1.106 620 L CA 0.167 55.001 54.840 -0.010 0.000 0.851 620 L CB 0.014 42.078 42.059 0.009 0.000 0.994 620 L HN 0.274 nan 8.230 nan 0.000 0.462 621 V N 0.648 120.569 119.914 0.011 0.000 2.392 621 V HA -0.261 3.899 4.120 0.067 0.000 0.249 621 V C 1.593 177.687 176.094 0.001 0.000 1.059 621 V CA 2.008 64.320 62.300 0.021 0.000 1.051 621 V CB -0.226 31.607 31.823 0.015 0.000 0.658 621 V HN 0.502 nan 8.190 nan 0.000 0.455 622 N N 1.024 119.715 118.700 -0.016 0.000 2.295 622 N HA 0.074 4.854 4.740 0.067 0.000 0.221 622 N C 0.356 175.843 175.510 -0.038 0.000 1.129 622 N CA 0.302 53.333 53.050 -0.032 0.000 0.836 622 N CB -0.675 37.788 38.487 -0.039 0.000 1.040 622 N HN 0.591 nan 8.380 nan 0.000 0.494 623 N N 0.456 119.143 118.700 -0.021 0.000 2.671 623 N HA -0.120 4.660 4.740 0.067 0.000 0.261 623 N C -2.636 172.854 175.510 -0.033 0.000 1.053 623 N CA 0.177 53.217 53.050 -0.017 0.000 0.732 623 N CB -0.396 38.072 38.487 -0.032 0.000 0.887 623 N HN 0.260 nan 8.380 nan 0.000 0.546 624 P HA 0.112 nan 4.420 nan 0.000 0.275 624 P C 0.616 177.888 177.300 -0.046 0.000 1.227 624 P CA -0.216 62.845 63.100 -0.065 0.000 0.781 624 P CB 0.870 32.527 31.700 -0.072 0.000 0.906 625 K N 2.473 122.836 120.400 -0.061 0.000 2.288 625 K HA 0.061 4.421 4.320 0.067 0.000 0.201 625 K C 0.294 176.889 176.600 -0.008 0.000 1.048 625 K CA 0.799 57.071 56.287 -0.024 0.000 0.956 625 K CB -0.048 32.443 32.500 -0.016 0.000 0.746 625 K HN 0.396 nan 8.250 nan 0.000 0.461 626 I N 1.762 122.311 120.570 -0.035 0.000 2.465 626 I HA 0.278 4.488 4.170 0.067 0.000 0.291 626 I C -1.443 174.659 176.117 -0.026 0.000 1.014 626 I CA -1.370 59.921 61.300 -0.015 0.000 1.093 626 I CB 2.124 40.108 38.000 -0.028 0.000 1.267 626 I HN 0.009 nan 8.210 nan 0.000 0.431 627 L N 8.118 129.344 121.223 0.006 0.000 2.381 627 L HA 0.646 5.026 4.340 0.067 0.000 0.274 627 L C -1.191 175.689 176.870 0.016 0.000 0.988 627 L CA -0.119 54.707 54.840 -0.025 0.000 0.824 627 L CB 1.466 43.519 42.059 -0.009 0.000 1.263 627 L HN 0.407 nan 8.230 nan 0.000 0.410 628 I N 5.052 125.594 120.570 -0.047 0.000 2.406 628 I HA 0.329 4.539 4.170 0.067 0.000 0.290 628 I C -1.061 175.030 176.117 -0.043 0.000 0.999 628 I CA -0.381 60.934 61.300 0.026 0.000 1.124 628 I CB 1.416 39.426 38.000 0.016 0.000 1.289 628 I HN 0.454 nan 8.210 nan 0.000 0.441 629 F N 4.162 124.129 119.950 0.029 0.000 2.350 629 F HA 0.262 4.831 4.527 0.069 0.000 0.365 629 F C 0.670 176.495 175.800 0.041 0.000 1.122 629 F CA -0.556 57.464 58.000 0.033 0.000 1.139 629 F CB 0.335 39.353 39.000 0.030 0.000 1.220 629 F HN 0.394 nan 8.300 nan 0.000 0.499 630 D N 2.276 122.770 120.400 0.157 0.000 2.400 630 D HA -0.061 4.619 4.640 0.067 0.000 0.238 630 D C 0.282 176.671 176.300 0.148 0.000 1.157 630 D CA 0.066 54.146 54.000 0.134 0.000 0.889 630 D CB 0.589 41.447 40.800 0.097 0.000 1.199 630 D HN 0.542 nan 8.370 nan 0.000 0.436 631 E N 0.019 120.294 120.200 0.125 0.000 2.414 631 E HA 0.215 4.604 4.350 0.067 0.000 0.263 631 E C -0.682 175.966 176.600 0.079 0.000 1.000 631 E CA -0.618 55.854 56.400 0.120 0.000 0.914 631 E CB 0.526 30.305 29.700 0.131 0.000 0.948 631 E HN 0.430 nan 8.360 nan 0.000 0.444 632 A N 3.504 126.356 122.820 0.053 0.000 2.488 632 A HA 0.091 4.451 4.320 0.067 0.000 0.249 632 A C 0.858 178.364 177.584 -0.129 0.000 1.083 632 A CA 0.368 52.391 52.037 -0.024 0.000 0.768 632 A CB 0.244 19.218 19.000 -0.042 0.000 1.017 632 A HN 0.791 nan 8.150 nan 0.000 0.496 633 T N -1.151 113.346 114.554 -0.096 0.000 3.044 633 T HA 0.424 4.814 4.350 0.067 0.000 0.260 633 T C 0.288 174.920 174.700 -0.114 0.000 1.019 633 T CA 0.419 62.453 62.100 -0.109 0.000 0.921 633 T CB -0.140 68.706 68.868 -0.036 0.000 1.053 633 T HN 0.549 nan 8.240 nan 0.000 0.533 634 S N 0.630 116.265 115.700 -0.110 0.000 2.537 634 S HA 0.759 5.268 4.470 0.067 0.000 0.270 634 S C -0.649 173.905 174.600 -0.077 0.000 1.142 634 S CA -0.991 57.161 58.200 -0.080 0.000 0.870 634 S CB 1.663 64.837 63.200 -0.044 0.000 1.112 634 S HN 0.609 nan 8.310 nan 0.000 0.466 635 A N 2.199 124.984 122.820 -0.059 0.000 2.388 635 A HA 0.677 5.037 4.320 0.067 0.000 0.257 635 A C -0.267 177.303 177.584 -0.022 0.000 1.095 635 A CA -0.350 51.665 52.037 -0.038 0.000 0.791 635 A CB -0.044 18.942 19.000 -0.023 0.000 1.029 635 A HN 0.761 nan 8.150 nan 0.000 0.489 636 L N 2.158 123.372 121.223 -0.014 0.000 2.375 636 L HA 0.292 4.672 4.340 0.067 0.000 0.268 636 L C 0.556 177.428 176.870 0.005 0.000 1.058 636 L CA -0.961 53.873 54.840 -0.009 0.000 0.803 636 L CB 1.149 43.203 42.059 -0.008 0.000 1.212 636 L HN 0.909 nan 8.230 nan 0.000 0.451 637 D N 0.088 120.492 120.400 0.007 0.000 2.361 637 D HA -0.133 4.547 4.640 0.067 0.000 0.239 637 D C 0.716 177.059 176.300 0.072 0.000 1.200 637 D CA -0.225 53.797 54.000 0.038 0.000 0.915 637 D CB 1.076 41.888 40.800 0.020 0.000 1.170 637 D HN 0.593 nan 8.370 nan 0.000 0.444 638 Y N 0.269 120.565 120.300 -0.007 0.000 2.128 638 Y HA -0.221 4.315 4.550 -0.024 0.000 0.284 638 Y C 2.456 178.378 175.900 0.036 0.000 1.154 638 Y CA 2.220 60.326 58.100 0.009 0.000 1.149 638 Y CB 0.042 38.495 38.460 -0.012 0.000 0.976 638 Y HN 0.602 nan 8.280 nan 0.000 0.505 639 E N -0.651 119.675 120.200 0.210 0.000 2.106 639 E HA -0.161 4.229 4.350 0.067 0.000 0.192 639 E C 2.170 178.802 176.600 0.054 0.000 0.984 639 E CA 1.252 57.740 56.400 0.147 0.000 0.806 639 E CB -0.079 29.706 29.700 0.142 0.000 0.750 639 E HN 0.508 nan 8.360 nan 0.000 0.458 640 S N 0.605 116.315 115.700 0.017 0.000 2.355 640 S HA -0.174 4.336 4.470 0.067 0.000 0.222 640 S C 1.836 176.430 174.600 -0.010 0.000 1.031 640 S CA 1.151 59.355 58.200 0.007 0.000 0.993 640 S CB -0.240 62.953 63.200 -0.013 0.000 0.859 640 S HN 0.348 nan 8.310 nan 0.000 0.453 641 E N 0.680 120.851 120.200 -0.049 0.000 2.085 641 E HA -0.262 4.128 4.350 0.067 0.000 0.194 641 E C 2.082 178.610 176.600 -0.119 0.000 0.994 641 E CA 1.040 57.392 56.400 -0.080 0.000 0.801 641 E CB -0.213 29.428 29.700 -0.098 0.000 0.743 641 E HN 0.631 nan 8.360 nan 0.000 0.453 642 H N 0.112 119.005 119.070 -0.296 0.000 2.353 642 H HA -0.091 4.518 4.556 0.089 0.000 0.300 642 H C 2.064 177.320 175.328 -0.120 0.000 1.090 642 H CA 1.680 57.553 56.048 -0.292 0.000 1.327 642 H CB 0.101 29.579 29.762 -0.475 0.000 1.383 642 H HN 0.110 nan 8.280 nan 0.000 0.508 643 V N 1.263 121.146 119.914 -0.051 0.000 2.358 643 V HA -0.227 3.933 4.120 0.067 0.000 0.246 643 V C 2.872 178.926 176.094 -0.067 0.000 1.047 643 V CA 1.615 63.893 62.300 -0.037 0.000 1.035 643 V CB -0.459 31.409 31.823 0.074 0.000 0.658 643 V HN 0.328 nan 8.190 nan 0.000 0.452 644 I N -0.819 119.725 120.570 -0.042 0.000 2.179 644 I HA -0.252 3.958 4.170 0.067 0.000 0.242 644 I C 2.522 178.603 176.117 -0.060 0.000 1.088 644 I CA 1.387 62.675 61.300 -0.020 0.000 1.357 644 I CB -0.358 37.648 38.000 0.010 0.000 1.051 644 I HN 0.242 nan 8.210 nan 0.000 0.409 645 M N -0.027 119.507 119.600 -0.109 0.000 2.213 645 M HA -0.128 4.392 4.480 0.067 0.000 0.263 645 M C 2.252 178.492 176.300 -0.100 0.000 1.062 645 M CA 1.514 56.748 55.300 -0.111 0.000 1.105 645 M CB -1.223 31.300 32.600 -0.128 0.000 1.385 645 M HN 0.174 nan 8.290 nan 0.000 0.417 646 R N 0.187 120.580 120.500 -0.179 0.000 2.148 646 R HA -0.062 4.318 4.340 0.067 0.000 0.227 646 R C 1.140 177.456 176.300 0.028 0.000 1.103 646 R CA 0.932 56.960 56.100 -0.119 0.000 0.983 646 R CB -0.543 29.604 30.300 -0.255 0.000 0.874 646 R HN 0.414 nan 8.270 nan 0.000 0.451 647 N N -0.448 118.234 118.700 -0.028 0.000 2.299 647 N HA 0.076 4.856 4.740 0.067 0.000 0.187 647 N C 1.446 176.901 175.510 -0.092 0.000 1.099 647 N CA 0.105 53.107 53.050 -0.081 0.000 0.867 647 N CB 0.141 38.587 38.487 -0.067 0.000 0.974 647 N HN -0.007 nan 8.380 nan 0.000 0.477 648 M N 0.800 120.400 119.600 0.000 0.000 2.108 648 M HA -0.170 4.349 4.480 0.067 0.000 0.261 648 M C 1.960 178.275 176.300 0.025 0.000 1.066 648 M CA 1.437 56.745 55.300 0.012 0.000 1.107 648 M CB -1.250 31.342 32.600 -0.014 0.000 1.356 648 M HN 0.407 nan 8.290 nan 0.000 0.406 649 H N -0.573 118.486 119.070 -0.017 0.000 2.421 649 H HA -0.056 4.538 4.556 0.065 0.000 0.298 649 H C 1.618 176.950 175.328 0.005 0.000 1.087 649 H CA 1.228 57.272 56.048 -0.006 0.000 1.330 649 H CB -0.570 29.184 29.762 -0.013 0.000 1.388 649 H HN 0.365 nan 8.280 nan 0.000 0.526 650 K N 0.447 120.496 120.400 -0.585 0.000 2.076 650 K HA 0.068 4.428 4.320 0.067 0.000 0.204 650 K C 2.548 179.061 176.600 -0.145 0.000 1.051 650 K CA 0.975 57.039 56.287 -0.372 0.000 0.949 650 K CB 0.186 32.430 32.500 -0.427 0.000 0.726 650 K HN 0.194 nan 8.250 nan 0.000 0.443 651 I N 0.750 121.263 120.570 -0.095 0.000 2.208 651 I HA -0.349 3.861 4.170 0.067 0.000 0.245 651 I C 2.079 178.227 176.117 0.052 0.000 1.097 651 I CA 1.050 62.354 61.300 0.007 0.000 1.363 651 I CB -0.197 37.855 38.000 0.086 0.000 1.051 651 I HN 0.230 nan 8.210 nan 0.000 0.413 652 C N -0.036 119.299 119.300 0.059 0.000 2.563 652 C HA 0.038 4.538 4.460 0.067 0.000 0.268 652 C C 1.443 176.470 174.990 0.061 0.000 1.365 652 C CA -0.628 58.441 59.018 0.084 0.000 1.754 652 C CB -1.032 26.761 27.740 0.089 0.000 1.932 652 C HN 0.251 nan 8.230 nan 0.000 0.536 653 K N 0.970 121.395 120.400 0.041 0.000 2.453 653 K HA 0.282 4.642 4.320 0.067 0.000 0.280 653 K C 1.216 177.844 176.600 0.046 0.000 1.045 653 K CA 1.141 57.454 56.287 0.044 0.000 1.059 653 K CB -0.138 32.380 32.500 0.030 0.000 0.901 653 K HN 0.517 nan 8.250 nan 0.000 0.475 654 G N 3.598 112.426 108.800 0.046 0.000 2.179 654 G HA2 -0.291 3.709 3.960 0.067 0.000 0.260 654 G HA3 -0.291 3.709 3.960 0.067 0.000 0.260 654 G C -0.237 174.689 174.900 0.044 0.000 0.977 654 G CA 0.306 45.431 45.100 0.042 0.000 0.641 654 G HN 0.636 nan 8.290 nan 0.000 0.533 655 R N -0.265 120.265 120.500 0.051 0.000 2.803 655 R HA 0.628 5.008 4.340 0.067 0.000 0.276 655 R C -0.665 175.673 176.300 0.063 0.000 0.978 655 R CA -0.622 55.509 56.100 0.052 0.000 0.939 655 R CB 1.276 31.606 30.300 0.050 0.000 1.179 655 R HN 0.095 nan 8.270 nan 0.000 0.472 656 T N 1.656 116.248 114.554 0.064 0.000 2.780 656 T HA 0.320 4.710 4.350 0.067 0.000 0.294 656 T C -0.295 174.450 174.700 0.075 0.000 0.949 656 T CA -0.344 61.799 62.100 0.071 0.000 1.074 656 T CB 0.904 69.817 68.868 0.075 0.000 0.910 656 T HN 0.146 nan 8.240 nan 0.000 0.501 657 V N 4.988 124.955 119.914 0.088 0.000 2.588 657 V HA 0.529 4.689 4.120 0.067 0.000 0.304 657 V C -0.335 175.828 176.094 0.116 0.000 1.042 657 V CA -0.854 61.521 62.300 0.125 0.000 0.877 657 V CB 1.867 33.784 31.823 0.157 0.000 0.996 657 V HN 0.792 nan 8.190 nan 0.000 0.425 658 I N 5.460 126.116 120.570 0.142 0.000 2.418 658 I HA 0.523 4.733 4.170 0.067 0.000 0.287 658 I C -0.860 175.364 176.117 0.179 0.000 1.008 658 I CA -0.365 61.006 61.300 0.117 0.000 1.104 658 I CB 1.891 39.941 38.000 0.083 0.000 1.264 658 I HN 0.441 nan 8.210 nan 0.000 0.438 659 I N 7.119 127.761 120.570 0.121 0.000 2.382 659 I HA 0.394 4.604 4.170 0.067 0.000 0.286 659 I C -0.215 175.956 176.117 0.090 0.000 1.002 659 I CA -0.476 60.888 61.300 0.108 0.000 1.135 659 I CB 1.606 39.572 38.000 -0.055 0.000 1.288 659 I HN 0.366 nan 8.210 nan 0.000 0.448 660 I N 6.039 126.681 120.570 0.120 0.000 2.337 660 I HA 0.408 4.618 4.170 0.067 0.000 0.291 660 I C 0.451 176.628 176.117 0.100 0.000 1.046 660 I CA -0.174 61.186 61.300 0.101 0.000 1.324 660 I CB 1.062 39.128 38.000 0.109 0.000 1.409 660 I HN 0.595 nan 8.210 nan 0.000 0.494 661 A N 4.731 127.604 122.820 0.087 0.000 2.271 661 A HA 0.300 4.660 4.320 0.067 0.000 0.317 661 A C 0.466 178.110 177.584 0.100 0.000 1.245 661 A CA -0.482 51.606 52.037 0.086 0.000 0.857 661 A CB 0.381 19.421 19.000 0.067 0.000 1.175 661 A HN 0.846 nan 8.150 nan 0.000 0.512 662 H N 2.420 121.502 119.070 0.020 0.000 2.326 662 H HA 0.069 4.664 4.556 0.065 0.000 0.301 662 H C 0.571 175.892 175.328 -0.011 0.000 1.081 662 H CA 1.797 57.850 56.048 0.009 0.000 1.334 662 H CB 0.174 29.941 29.762 0.008 0.000 1.385 662 H HN 0.604 nan 8.280 nan 0.000 0.504 663 R N 0.530 121.068 120.500 0.064 0.000 2.295 663 R HA 0.152 4.532 4.340 0.067 0.000 0.324 663 R C 0.526 176.815 176.300 -0.018 0.000 0.968 663 R CA -0.533 55.551 56.100 -0.026 0.000 0.837 663 R CB 1.401 31.709 30.300 0.014 0.000 1.133 663 R HN 0.180 nan 8.270 nan 0.000 0.450 664 L N 1.874 123.065 121.223 -0.053 0.000 2.081 664 L HA -0.281 4.099 4.340 0.067 0.000 0.212 664 L C 2.405 179.359 176.870 0.140 0.000 1.080 664 L CA 2.111 56.994 54.840 0.071 0.000 0.754 664 L CB -0.588 41.513 42.059 0.070 0.000 0.893 664 L HN 0.759 nan 8.230 nan 0.000 0.433 665 S N -1.790 113.917 115.700 0.011 0.000 2.419 665 S HA -0.229 4.281 4.470 0.067 0.000 0.235 665 S C 1.954 176.568 174.600 0.024 0.000 1.019 665 S CA 1.496 59.723 58.200 0.044 0.000 0.982 665 S CB -1.248 61.925 63.200 -0.044 0.000 0.789 665 S HN 0.634 nan 8.310 nan 0.000 0.490 666 T N -0.082 114.478 114.554 0.010 0.000 3.035 666 T HA 0.087 4.477 4.350 0.067 0.000 0.268 666 T C 1.368 176.053 174.700 -0.025 0.000 1.109 666 T CA 0.730 62.819 62.100 -0.019 0.000 1.119 666 T CB -0.489 68.363 68.868 -0.026 0.000 0.900 666 T HN 0.765 nan 8.240 nan 0.000 0.503 667 V N -2.059 117.868 119.914 0.021 0.000 3.176 667 V HA 0.486 4.646 4.120 0.067 0.000 0.332 667 V C 1.878 177.988 176.094 0.027 0.000 1.414 667 V CA -0.502 61.810 62.300 0.020 0.000 1.133 667 V CB -0.128 31.723 31.823 0.047 0.000 1.088 667 V HN 0.311 nan 8.190 nan 0.000 0.473 668 K N 2.166 122.558 120.400 -0.013 0.000 2.113 668 K HA -0.206 4.154 4.320 0.067 0.000 0.208 668 K C 1.287 177.819 176.600 -0.115 0.000 1.047 668 K CA 2.569 58.760 56.287 -0.161 0.000 0.928 668 K CB -0.154 32.173 32.500 -0.287 0.000 0.716 668 K HN 0.696 nan 8.250 nan 0.000 0.446 669 N N -0.052 118.608 118.700 -0.067 0.000 2.235 669 N HA 0.154 4.934 4.740 0.067 0.000 0.209 669 N C -0.689 174.808 175.510 -0.022 0.000 1.122 669 N CA -0.254 52.771 53.050 -0.042 0.000 0.845 669 N CB 0.923 39.383 38.487 -0.044 0.000 1.004 669 N HN 0.210 nan 8.380 nan 0.000 0.499 670 A N 0.488 123.299 122.820 -0.015 0.000 2.466 670 A HA 0.012 4.372 4.320 0.067 0.000 0.238 670 A C 0.850 178.433 177.584 -0.002 0.000 1.074 670 A CA -0.081 51.953 52.037 -0.005 0.000 0.774 670 A CB 0.357 19.358 19.000 0.002 0.000 1.015 670 A HN 0.161 nan 8.150 nan 0.000 0.498 671 D N -0.210 120.192 120.400 0.003 0.000 2.144 671 D HA -0.053 4.627 4.640 0.067 0.000 0.199 671 D C 0.917 177.213 176.300 -0.005 0.000 0.984 671 D CA 1.586 55.588 54.000 0.004 0.000 0.834 671 D CB 0.135 40.943 40.800 0.013 0.000 0.955 671 D HN 0.570 nan 8.370 nan 0.000 0.465 672 R N -0.525 119.970 120.500 -0.008 0.000 2.626 672 R HA 0.498 4.878 4.340 0.067 0.000 0.274 672 R C -1.604 174.681 176.300 -0.026 0.000 1.031 672 R CA -0.510 55.574 56.100 -0.025 0.000 0.898 672 R CB 1.495 31.784 30.300 -0.019 0.000 1.222 672 R HN -0.186 nan 8.270 nan 0.000 0.455 673 I N 4.609 125.146 120.570 -0.055 0.000 2.441 673 I HA 0.396 4.606 4.170 0.067 0.000 0.295 673 I C -0.407 175.684 176.117 -0.044 0.000 0.994 673 I CA -1.016 60.262 61.300 -0.037 0.000 1.144 673 I CB 1.809 39.774 38.000 -0.057 0.000 1.314 673 I HN 0.387 nan 8.210 nan 0.000 0.445 674 I N 6.766 127.331 120.570 -0.009 0.000 2.354 674 I HA 0.323 4.533 4.170 0.067 0.000 0.292 674 I C -0.121 176.010 176.117 0.024 0.000 0.989 674 I CA -0.802 60.489 61.300 -0.015 0.000 1.188 674 I CB 1.610 39.588 38.000 -0.037 0.000 1.342 674 I HN 0.124 nan 8.210 nan 0.000 0.457 675 V N 7.238 127.171 119.914 0.032 0.000 2.347 675 V HA 0.444 4.604 4.120 0.067 0.000 0.280 675 V C 0.352 176.472 176.094 0.044 0.000 1.021 675 V CA -0.522 61.823 62.300 0.076 0.000 0.847 675 V CB 1.252 33.147 31.823 0.119 0.000 0.990 675 V HN 0.619 nan 8.190 nan 0.000 0.444 676 M N 4.020 123.645 119.600 0.042 0.000 2.423 676 M HA 0.683 5.203 4.480 0.067 0.000 0.335 676 M C -0.456 175.866 176.300 0.038 0.000 1.177 676 M CA -0.414 54.902 55.300 0.027 0.000 1.038 676 M CB 1.833 34.443 32.600 0.017 0.000 1.641 676 M HN 0.678 nan 8.290 nan 0.000 0.455 677 E N 1.744 121.962 120.200 0.030 0.000 2.307 677 E HA 0.277 4.667 4.350 0.067 0.000 0.280 677 E C -1.329 175.287 176.600 0.027 0.000 0.900 677 E CA -0.501 55.918 56.400 0.032 0.000 0.790 677 E CB 0.996 30.714 29.700 0.030 0.000 1.261 677 E HN 0.539 nan 8.360 nan 0.000 0.405 678 K N 3.476 123.894 120.400 0.031 0.000 3.077 678 K HA -0.241 4.119 4.320 0.067 0.000 0.264 678 K C 0.656 177.276 176.600 0.033 0.000 1.008 678 K CA 0.852 57.158 56.287 0.030 0.000 0.740 678 K CB -1.752 30.761 32.500 0.022 0.000 1.273 678 K HN 1.149 nan 8.250 nan 0.000 0.477 679 G N -0.332 108.492 108.800 0.039 0.000 2.159 679 G HA2 -0.335 3.665 3.960 0.067 0.000 0.256 679 G HA3 -0.335 3.665 3.960 0.067 0.000 0.256 679 G C -0.173 174.745 174.900 0.030 0.000 0.977 679 G CA 0.782 45.908 45.100 0.044 0.000 0.652 679 G HN 0.351 nan 8.290 nan 0.000 0.531 680 K N -0.331 120.080 120.400 0.019 0.000 2.316 680 K HA 0.644 5.004 4.320 0.067 0.000 0.251 680 K C 0.097 176.696 176.600 -0.001 0.000 0.934 680 K CA -1.090 55.203 56.287 0.009 0.000 0.802 680 K CB 2.020 34.526 32.500 0.010 0.000 1.171 680 K HN 0.126 nan 8.250 nan 0.000 0.426 681 I N 3.650 124.211 120.570 -0.016 0.000 2.406 681 I HA -0.067 4.143 4.170 0.067 0.000 0.293 681 I C 1.432 177.544 176.117 -0.009 0.000 1.101 681 I CA -0.113 61.174 61.300 -0.021 0.000 1.334 681 I CB 0.555 38.529 38.000 -0.045 0.000 1.421 681 I HN 0.529 nan 8.210 nan 0.000 0.513 682 V N 2.074 121.990 119.914 0.002 0.000 2.992 682 V HA 0.254 4.414 4.120 0.067 0.000 0.250 682 V C 0.608 176.703 176.094 0.003 0.000 1.090 682 V CA 0.685 62.989 62.300 0.005 0.000 1.101 682 V CB -0.408 31.424 31.823 0.014 0.000 0.743 682 V HN 0.720 nan 8.190 nan 0.000 0.468 683 E N 0.589 120.791 120.200 0.003 0.000 2.390 683 E HA 0.668 5.058 4.350 0.067 0.000 0.277 683 E C -1.479 175.104 176.600 -0.029 0.000 0.939 683 E CA -0.692 55.703 56.400 -0.009 0.000 0.769 683 E CB 2.051 31.756 29.700 0.009 0.000 1.251 683 E HN 0.622 nan 8.360 nan 0.000 0.450 684 Q N 0.560 120.328 119.800 -0.053 0.000 2.386 684 Q HA 0.764 5.144 4.340 0.067 0.000 0.274 684 Q C -0.617 175.329 176.000 -0.090 0.000 1.011 684 Q CA -1.152 54.610 55.803 -0.069 0.000 0.867 684 Q CB 2.551 31.258 28.738 -0.052 0.000 1.409 684 Q HN 0.716 nan 8.270 nan 0.000 0.395 685 G N 1.294 110.026 108.800 -0.114 0.000 2.343 685 G HA2 0.142 4.142 3.960 0.067 0.000 0.289 685 G HA3 0.142 4.142 3.960 0.067 0.000 0.289 685 G C -1.625 173.192 174.900 -0.138 0.000 1.295 685 G CA -1.127 43.906 45.100 -0.112 0.000 0.869 685 G HN 0.466 nan 8.290 nan 0.000 0.522 686 K N -0.529 119.804 120.400 -0.112 0.000 2.355 686 K HA 0.205 4.565 4.320 0.067 0.000 0.270 686 K C 1.311 177.815 176.600 -0.160 0.000 1.003 686 K CA 0.028 56.258 56.287 -0.094 0.000 0.957 686 K CB 0.995 33.464 32.500 -0.051 0.000 0.939 686 K HN 0.731 nan 8.250 nan 0.000 0.482 687 H N 2.697 121.634 119.070 -0.221 0.000 2.297 687 H HA -0.262 4.336 4.556 0.070 0.000 0.289 687 H C 1.899 177.097 175.328 -0.217 0.000 1.105 687 H CA 2.529 58.416 56.048 -0.268 0.000 1.219 687 H CB 0.260 29.958 29.762 -0.107 0.000 1.351 687 H HN 0.582 nan 8.280 nan 0.000 0.481 688 K N -0.190 120.091 120.400 -0.198 0.000 2.148 688 K HA -0.134 4.226 4.320 0.067 0.000 0.204 688 K C 1.886 178.368 176.600 -0.197 0.000 1.050 688 K CA 1.407 57.559 56.287 -0.225 0.000 0.942 688 K CB 0.137 32.596 32.500 -0.069 0.000 0.724 688 K HN 0.366 nan 8.250 nan 0.000 0.446 689 E N 1.047 121.148 120.200 -0.166 0.000 2.106 689 E HA -0.145 4.245 4.350 0.067 0.000 0.192 689 E C 2.113 178.611 176.600 -0.171 0.000 0.984 689 E CA 0.798 57.115 56.400 -0.139 0.000 0.806 689 E CB -0.133 29.502 29.700 -0.109 0.000 0.750 689 E HN 0.368 nan 8.360 nan 0.000 0.458 690 L N 0.345 121.402 121.223 -0.276 0.000 2.093 690 L HA -0.119 4.261 4.340 0.067 0.000 0.208 690 L C 2.451 179.245 176.870 -0.126 0.000 1.085 690 L CA 0.659 55.329 54.840 -0.283 0.000 0.755 690 L CB -0.305 41.328 42.059 -0.710 0.000 0.904 690 L HN 0.089 nan 8.230 nan 0.000 0.435 691 L N -1.337 119.780 121.223 -0.177 0.000 2.291 691 L HA -0.097 4.283 4.340 0.067 0.000 0.214 691 L C 2.378 179.204 176.870 -0.073 0.000 1.120 691 L CA 0.554 55.333 54.840 -0.102 0.000 0.799 691 L CB -0.309 41.609 42.059 -0.235 0.000 0.925 691 L HN 0.155 nan 8.230 nan 0.000 0.446 692 S N -1.127 114.520 115.700 -0.088 0.000 2.489 692 S HA -0.078 4.432 4.470 0.067 0.000 0.228 692 S C 0.830 175.408 174.600 -0.036 0.000 0.995 692 S CA 0.191 58.358 58.200 -0.056 0.000 0.934 692 S CB -0.182 62.981 63.200 -0.061 0.000 0.771 692 S HN 0.365 nan 8.310 nan 0.000 0.522 693 E N 2.704 122.884 120.200 -0.033 0.000 2.180 693 E HA 0.152 4.542 4.350 0.067 0.000 0.283 693 E C -2.735 173.865 176.600 -0.000 0.000 1.061 693 E CA -2.519 53.870 56.400 -0.018 0.000 0.861 693 E CB 0.588 30.276 29.700 -0.021 0.000 1.056 693 E HN 0.031 nan 8.360 nan 0.000 0.407 694 P HA -0.008 nan 4.420 nan 0.000 0.265 694 P C -0.703 176.604 177.300 0.013 0.000 1.193 694 P CA 0.356 63.459 63.100 0.007 0.000 0.765 694 P CB 0.466 32.167 31.700 0.001 0.000 0.823 695 E N -0.541 119.673 120.200 0.023 0.000 2.883 695 E HA -0.198 4.192 4.350 0.067 0.000 0.271 695 E C -0.150 176.469 176.600 0.032 0.000 1.049 695 E CA 1.183 57.597 56.400 0.023 0.000 0.817 695 E CB -2.131 27.569 29.700 -0.000 0.000 1.407 695 E HN 0.588 nan 8.360 nan 0.000 0.434 696 S N -0.571 115.161 115.700 0.053 0.000 2.568 696 S HA 0.124 4.634 4.470 0.067 0.000 0.282 696 S C 1.386 176.056 174.600 0.116 0.000 1.338 696 S CA -0.073 58.173 58.200 0.077 0.000 1.045 696 S CB 1.189 64.445 63.200 0.094 0.000 0.873 696 S HN 0.277 nan 8.310 nan 0.000 0.516 697 L N 2.650 123.938 121.223 0.109 0.000 2.042 697 L HA -0.032 4.348 4.340 0.067 0.000 0.210 697 L C 2.076 179.071 176.870 0.209 0.000 1.076 697 L CA 1.874 56.799 54.840 0.142 0.000 0.749 697 L CB -1.419 40.701 42.059 0.103 0.000 0.893 697 L 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-0.195 0.000 1.083 701 L CA 1.564 56.324 54.840 -0.133 0.000 0.752 701 L CB -0.858 41.159 42.059 -0.070 0.000 0.899 701 L HN 0.238 nan 8.230 nan 0.000 0.433 702 Y N 0.781 120.888 120.300 -0.322 0.000 2.145 702 Y HA -0.330 4.259 4.550 0.065 0.000 0.286 702 Y C 2.859 178.647 175.900 -0.186 0.000 1.145 702 Y CA 1.707 59.642 58.100 -0.275 0.000 1.148 702 Y CB -0.031 38.262 38.460 -0.279 0.000 0.981 702 Y HN 0.186 nan 8.280 nan 0.000 0.507 703 Q N -0.188 119.580 119.800 -0.053 0.000 2.061 703 Q HA -0.240 4.140 4.340 0.067 0.000 0.204 703 Q C 2.261 178.139 176.000 -0.204 0.000 0.984 703 Q CA 2.023 57.763 55.803 -0.106 0.000 0.846 703 Q CB -0.336 28.341 28.738 -0.101 0.000 0.902 703 Q HN 0.513 nan 8.270 nan 0.000 0.421 704 L N 0.281 121.318 121.223 -0.310 0.000 2.083 704 L HA -0.223 4.157 4.340 0.067 0.000 0.209 704 L C 2.040 178.774 176.870 -0.227 0.000 1.083 704 L CA 1.239 55.898 54.840 -0.302 0.000 0.752 704 L CB -0.308 41.528 42.059 -0.371 0.000 0.899 704 L HN 0.329 nan 8.230 nan 0.000 0.433 705 Q N -0.359 119.286 119.800 -0.258 0.000 2.403 705 Q HA 0.031 4.411 4.340 0.067 0.000 0.203 705 Q C 0.806 176.662 176.000 -0.239 0.000 0.932 705 Q CA -0.039 55.613 55.803 -0.251 0.000 0.945 705 Q CB 0.310 28.858 28.738 -0.317 0.000 1.045 705 Q HN 0.482 nan 8.270 nan 0.000 0.511 706 S N 0.241 115.811 115.700 -0.216 0.000 2.601 706 S HA 0.099 4.609 4.470 0.067 0.000 0.271 706 S C 0.017 174.557 174.600 -0.101 0.000 1.305 706 S CA -0.984 57.121 58.200 -0.158 0.000 1.022 706 S CB 1.402 64.540 63.200 -0.103 0.000 0.940 706 S HN 0.113 nan 8.310 nan 0.000 0.525 707 D N 0.000 120.356 120.400 -0.073 0.000 6.856 707 D HA 0.000 4.680 4.640 0.067 0.000 0.175 707 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 707 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683