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 3fmd_1_A DATA FIRST_RESID 470 DATA SEQUENCE KGPVPFSHCL PTEKLQRCEK IGEGVFGEVF QTIADHTPVA IKIIAIEGPD DATA SEQUENCE LVNGSHQKTF EEILPEIIIS KELSLLSGEV CNRTEGFIGL NSVHCVQGSY DATA SEQUENCE PPLLLKAWDH YNSTKGSAND RPDFFKDDQL FIVLEFEFGG IDLEQMRTKL DATA SEQUENCE SSLATAKSIL HQLTASLAVA EASLRFEHRD LHWGNVLLKK TSLKKLHYTL DATA SEQUENCE NGKSSTIPSC GLQVSIIDYT LSRLERDGIV VFCDVSMDED LFTGDGDYQF DATA SEQUENCE DIYRLMKKEN NNRWGEYHPY SNVLWLHYLT DKMLKQMTFK TKCNTPAMKQ DATA SEQUENCE IKRKIQEFHR TMLNFSSATD LLCQHSLFK 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 470 K HA 0.000 nan 4.320 nan 0.000 0.191 470 K C 0.000 176.552 176.600 -0.079 0.000 0.988 470 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 470 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 471 G N 1.596 110.344 108.800 -0.087 0.000 2.881 471 G HA2 -0.033 4.284 3.960 0.595 0.000 0.681 471 G HA3 -0.033 4.284 3.960 0.595 0.000 0.681 471 G C -2.108 172.731 174.900 -0.101 0.000 1.567 471 G CA -0.134 44.908 45.100 -0.096 0.000 1.013 471 G HN 0.565 nan 8.290 nan 0.000 0.580 472 P HA 0.391 nan 4.420 nan 0.000 0.269 472 P C 0.616 177.845 177.300 -0.117 0.000 1.211 472 P CA 0.199 63.240 63.100 -0.099 0.000 0.781 472 P CB 0.612 32.257 31.700 -0.092 0.000 0.877 473 V N -2.012 117.819 119.914 -0.137 0.000 2.975 473 V HA 0.728 5.205 4.120 0.595 0.000 0.318 473 V C -2.561 173.433 176.094 -0.166 0.000 1.077 473 V CA -2.871 59.316 62.300 -0.188 0.000 1.000 473 V CB 1.216 32.847 31.823 -0.320 0.000 1.066 473 V HN 0.353 nan 8.190 nan 0.000 0.452 474 P HA 0.351 nan 4.420 nan 0.000 0.274 474 P C 0.277 177.507 177.300 -0.117 0.000 1.246 474 P CA -0.230 62.819 63.100 -0.085 0.000 0.795 474 P CB 0.464 32.157 31.700 -0.013 0.000 1.006 475 F N 0.249 120.136 119.950 -0.106 0.000 2.202 475 F HA -0.211 4.673 4.527 0.594 0.000 0.301 475 F C 2.570 178.283 175.800 -0.144 0.000 1.082 475 F CA 2.360 60.258 58.000 -0.170 0.000 1.313 475 F CB -1.027 37.816 39.000 -0.261 0.000 1.024 475 F HN 0.279 nan 8.300 nan 0.000 0.495 476 S N -1.387 114.355 115.700 0.069 0.000 2.419 476 S HA -0.294 4.533 4.470 0.595 0.000 0.233 476 S C 1.869 176.458 174.600 -0.019 0.000 1.016 476 S CA 1.408 59.613 58.200 0.008 0.000 0.974 476 S CB -0.950 62.255 63.200 0.007 0.000 0.786 476 S HN 0.544 nan 8.310 nan 0.000 0.492 477 H N 0.867 119.862 119.070 -0.124 0.000 2.352 477 H HA -0.034 4.878 4.556 0.594 0.000 0.299 477 H C 1.919 177.104 175.328 -0.238 0.000 1.097 477 H CA 1.965 57.904 56.048 -0.182 0.000 1.311 477 H CB -0.796 28.824 29.762 -0.237 0.000 1.377 477 H HN 0.518 nan 8.280 nan 0.000 0.504 478 C N -0.340 118.796 119.300 -0.273 0.000 2.492 478 C HA 0.175 4.992 4.460 0.595 0.000 0.279 478 C C 1.058 175.955 174.990 -0.156 0.000 1.335 478 C CA 0.093 58.943 59.018 -0.281 0.000 1.734 478 C CB -0.387 27.242 27.740 -0.185 0.000 2.027 478 C HN 0.374 nan 8.230 nan 0.000 0.496 479 L N 1.749 122.913 121.223 -0.099 0.000 2.502 479 L HA 0.320 5.017 4.340 0.595 0.000 0.247 479 L C -2.448 174.377 176.870 -0.076 0.000 1.180 479 L CA -1.425 53.368 54.840 -0.079 0.000 0.956 479 L CB 0.380 42.391 42.059 -0.080 0.000 1.282 479 L HN -0.012 nan 8.230 nan 0.000 0.470 480 P HA -0.004 nan 4.420 nan 0.000 0.270 480 P C 1.214 178.480 177.300 -0.056 0.000 1.227 480 P CA -0.033 63.028 63.100 -0.066 0.000 0.788 480 P CB 0.564 32.223 31.700 -0.069 0.000 0.926 481 T N -2.193 112.334 114.554 -0.046 0.000 2.665 481 T HA -0.256 4.451 4.350 0.595 0.000 0.268 481 T C 1.564 176.238 174.700 -0.043 0.000 1.035 481 T CA 1.653 63.727 62.100 -0.044 0.000 1.151 481 T CB -0.876 67.971 68.868 -0.034 0.000 0.862 481 T HN 0.453 nan 8.240 nan 0.000 0.438 482 E N 0.477 120.655 120.200 -0.036 0.000 2.107 482 E HA -0.103 4.604 4.350 0.595 0.000 0.191 482 E C 2.265 178.846 176.600 -0.031 0.000 0.982 482 E CA 0.756 57.139 56.400 -0.029 0.000 0.809 482 E CB 0.005 29.692 29.700 -0.021 0.000 0.756 482 E HN 0.327 nan 8.360 nan 0.000 0.459 483 K N 0.473 120.851 120.400 -0.037 0.000 2.097 483 K HA -0.134 4.543 4.320 0.595 0.000 0.206 483 K C 1.891 178.462 176.600 -0.048 0.000 1.049 483 K CA 0.570 56.836 56.287 -0.035 0.000 0.933 483 K CB -0.330 32.145 32.500 -0.040 0.000 0.717 483 K HN 0.082 nan 8.250 nan 0.000 0.442 484 L N 1.032 122.215 121.223 -0.068 0.000 2.109 484 L HA -0.098 4.599 4.340 0.595 0.000 0.207 484 L C 1.672 178.487 176.870 -0.091 0.000 1.086 484 L CA 1.652 56.431 54.840 -0.101 0.000 0.760 484 L CB -0.380 41.611 42.059 -0.114 0.000 0.910 484 L HN 0.196 nan 8.230 nan 0.000 0.437 485 Q N -0.789 118.973 119.800 -0.063 0.000 2.291 485 Q HA -0.122 4.575 4.340 0.595 0.000 0.205 485 Q C 1.833 177.809 176.000 -0.039 0.000 0.970 485 Q CA 1.270 57.043 55.803 -0.050 0.000 0.876 485 Q CB 0.018 28.733 28.738 -0.039 0.000 0.935 485 Q HN 0.490 nan 8.270 nan 0.000 0.455 486 R N -1.066 119.415 120.500 -0.032 0.000 2.312 486 R HA 0.170 4.867 4.340 0.595 0.000 0.205 486 R C 0.131 176.432 176.300 0.003 0.000 0.904 486 R CA -0.352 55.738 56.100 -0.017 0.000 1.052 486 R CB 0.369 30.662 30.300 -0.012 0.000 1.014 486 R HN 0.077 nan 8.270 nan 0.000 0.503 487 C N 2.661 121.959 119.300 -0.005 0.000 2.590 487 C HA 0.024 4.841 4.460 0.595 0.000 0.411 487 C C 0.474 175.536 174.990 0.120 0.000 1.420 487 C CA 0.300 59.345 59.018 0.045 0.000 1.643 487 C CB -0.774 26.915 27.740 -0.085 0.000 2.528 487 C HN 0.398 nan 8.230 nan 0.000 0.606 488 E N 1.509 121.835 120.200 0.210 0.000 2.266 488 E HA 0.303 5.010 4.350 0.595 0.000 0.268 488 E C -0.753 176.062 176.600 0.359 0.000 0.879 488 E CA -0.807 55.747 56.400 0.257 0.000 0.762 488 E CB 1.598 31.394 29.700 0.161 0.000 1.199 488 E HN 0.550 nan 8.360 nan 0.000 0.422 489 K N 3.094 123.704 120.400 0.350 0.000 2.368 489 K HA 0.133 4.810 4.320 0.595 0.000 0.282 489 K C 0.608 177.220 176.600 0.020 0.000 1.035 489 K CA 0.180 56.464 56.287 -0.005 0.000 0.973 489 K CB 0.377 32.708 32.500 -0.281 0.000 0.957 489 K HN 0.657 nan 8.250 nan 0.000 0.474 490 I N 0.003 120.526 120.570 -0.079 0.000 4.323 490 I HA 0.421 4.948 4.170 0.595 0.000 0.328 490 I C 0.517 176.649 176.117 0.025 0.000 1.310 490 I CA -0.450 60.897 61.300 0.079 0.000 1.186 490 I CB 1.094 39.196 38.000 0.169 0.000 1.130 490 I HN 0.592 nan 8.210 nan 0.000 0.411 491 G N 1.424 110.123 108.800 -0.169 0.000 2.550 491 G HA2 0.630 4.947 3.960 0.595 0.000 0.293 491 G HA3 0.630 4.947 3.960 0.595 0.000 0.293 491 G C -1.925 172.834 174.900 -0.235 0.000 1.402 491 G CA -0.308 44.722 45.100 -0.118 0.000 0.784 491 G HN 0.442 nan 8.290 nan 0.000 0.482 492 E N -1.775 118.343 120.200 -0.136 0.000 2.437 492 E HA 0.746 5.453 4.350 0.595 0.000 0.280 492 E C -0.343 176.042 176.600 -0.358 0.000 1.044 492 E CA -0.796 55.434 56.400 -0.284 0.000 0.826 492 E CB 1.689 31.202 29.700 -0.312 0.000 1.358 492 E HN 1.604 nan 8.360 nan 0.000 0.459 493 G N -0.406 107.885 108.800 -0.848 0.000 2.548 493 G HA2 0.333 4.650 3.960 0.595 0.000 0.301 493 G HA3 0.333 4.650 3.960 0.595 0.000 0.301 493 G C 0.205 174.756 174.900 -0.581 0.000 1.349 493 G CA -0.222 44.503 45.100 -0.625 0.000 0.792 493 G HN 0.345 nan 8.290 nan 0.000 0.481 494 V N 0.540 120.316 119.914 -0.230 0.000 2.392 494 V HA -0.128 4.349 4.120 0.595 0.000 0.249 494 V C 2.670 178.719 176.094 -0.075 0.000 1.059 494 V CA 2.875 65.120 62.300 -0.092 0.000 1.051 494 V CB -1.347 30.481 31.823 0.008 0.000 0.658 494 V HN 0.679 nan 8.190 nan 0.000 0.455 495 F N 0.882 120.888 119.950 0.094 0.000 2.236 495 F HA 0.262 5.146 4.527 0.594 0.000 0.302 495 F C 1.243 177.142 175.800 0.165 0.000 1.073 495 F CA 1.012 59.081 58.000 0.116 0.000 1.336 495 F CB -0.727 38.332 39.000 0.099 0.000 1.040 495 F HN 0.285 nan 8.300 nan 0.000 0.507 496 G N -0.211 108.369 108.800 -0.367 0.000 2.233 496 G HA2 0.175 4.492 3.960 0.595 0.000 0.162 496 G HA3 0.175 4.492 3.960 0.595 0.000 0.162 496 G C -1.509 173.275 174.900 -0.194 0.000 1.327 496 G CA -0.377 44.728 45.100 0.009 0.000 1.187 496 G HN 0.253 nan 8.290 nan 0.000 0.479 497 E N -0.580 119.769 120.200 0.248 0.000 2.340 497 E HA 0.634 5.341 4.350 0.595 0.000 0.273 497 E C -1.129 175.546 176.600 0.125 0.000 0.891 497 E CA -0.624 55.819 56.400 0.073 0.000 0.757 497 E CB 2.551 32.328 29.700 0.128 0.000 1.231 497 E HN 0.672 nan 8.360 nan 0.000 0.439 498 V N 2.552 122.369 119.914 -0.161 0.000 2.487 498 V HA 0.503 4.980 4.120 0.595 0.000 0.298 498 V C -0.801 175.094 176.094 -0.331 0.000 1.028 498 V CA -0.727 61.548 62.300 -0.043 0.000 0.860 498 V CB 0.735 32.621 31.823 0.104 0.000 0.991 498 V HN 0.483 nan 8.190 nan 0.000 0.427 499 F N 1.993 122.039 119.950 0.160 0.000 2.522 499 F HA 0.599 5.483 4.527 0.595 0.000 0.324 499 F C 0.245 176.128 175.800 0.138 0.000 1.077 499 F CA -0.594 57.482 58.000 0.126 0.000 0.944 499 F CB 1.876 40.938 39.000 0.103 0.000 1.175 499 F HN 0.401 nan 8.300 nan 0.000 0.468 500 Q N 1.513 121.493 119.800 0.301 0.000 2.293 500 Q HA 0.511 5.208 4.340 0.595 0.000 0.261 500 Q C -0.753 175.336 176.000 0.149 0.000 0.960 500 Q CA -0.281 55.644 55.803 0.203 0.000 0.882 500 Q CB 1.862 30.675 28.738 0.124 0.000 1.275 500 Q HN 0.844 nan 8.270 nan 0.000 0.445 501 T N 2.695 117.312 114.554 0.105 0.000 2.742 501 T HA 0.666 5.373 4.350 0.595 0.000 0.282 501 T C -1.250 173.460 174.700 0.017 0.000 1.025 501 T CA -0.622 61.508 62.100 0.051 0.000 1.020 501 T CB 1.014 69.907 68.868 0.041 0.000 1.317 501 T HN 0.516 nan 8.240 nan 0.000 0.538 502 I N 2.021 122.595 120.570 0.008 0.000 2.499 502 I HA 0.631 5.158 4.170 0.595 0.000 0.288 502 I C -0.342 175.785 176.117 0.017 0.000 1.048 502 I CA -0.830 60.472 61.300 0.005 0.000 1.062 502 I CB 1.061 39.062 38.000 0.001 0.000 1.238 502 I HN 0.791 nan 8.210 nan 0.000 0.426 503 A N 4.473 127.305 122.820 0.020 0.000 2.356 503 A HA 0.613 5.290 4.320 0.595 0.000 0.310 503 A C -0.145 177.443 177.584 0.006 0.000 1.075 503 A CA -0.356 51.687 52.037 0.010 0.000 0.746 503 A CB 0.827 19.827 19.000 0.001 0.000 1.221 503 A HN 0.818 nan 8.150 nan 0.000 0.443 504 D N 2.156 122.541 120.400 -0.026 0.000 2.697 504 D HA -0.189 4.808 4.640 0.595 0.000 0.235 504 D C 0.195 176.460 176.300 -0.059 0.000 1.167 504 D CA 1.922 55.848 54.000 -0.124 0.000 0.656 504 D CB -1.544 39.191 40.800 -0.109 0.000 1.025 504 D HN 1.041 nan 8.370 nan 0.000 0.419 505 H N -3.049 116.014 119.070 -0.013 0.000 2.921 505 H HA -0.190 4.723 4.556 0.595 0.000 0.281 505 H C -0.141 175.173 175.328 -0.023 0.000 1.165 505 H CA 1.065 57.102 56.048 -0.018 0.000 1.151 505 H CB -1.307 28.448 29.762 -0.013 0.000 1.311 505 H HN 0.181 nan 8.280 nan 0.000 0.361 506 T N 1.455 116.058 114.554 0.083 0.000 2.881 506 T HA 0.304 5.011 4.350 0.595 0.000 0.290 506 T C -2.487 172.214 174.700 0.002 0.000 1.000 506 T CA -1.200 60.923 62.100 0.039 0.000 0.978 506 T CB 2.939 71.837 68.868 0.050 0.000 0.997 506 T HN -0.021 nan 8.240 nan 0.000 0.443 507 P HA 0.457 nan 4.420 nan 0.000 0.277 507 P C -0.828 176.496 177.300 0.041 0.000 1.240 507 P CA -0.479 62.541 63.100 -0.133 0.000 0.798 507 P CB 0.981 32.360 31.700 -0.535 0.000 0.979 508 V N -2.095 117.880 119.914 0.102 0.000 3.040 508 V HA 0.927 5.404 4.120 0.595 0.000 0.312 508 V C -0.874 175.395 176.094 0.292 0.000 1.115 508 V CA -1.510 60.921 62.300 0.219 0.000 0.998 508 V CB 1.598 33.510 31.823 0.148 0.000 1.042 508 V HN 0.682 nan 8.190 nan 0.000 0.433 509 A N 4.007 127.038 122.820 0.352 0.000 2.318 509 A HA 0.877 5.554 4.320 0.595 0.000 0.317 509 A C -0.667 177.115 177.584 0.331 0.000 1.159 509 A CA -0.608 51.643 52.037 0.357 0.000 0.799 509 A CB 0.768 19.970 19.000 0.337 0.000 1.194 509 A HN 0.822 nan 8.150 nan 0.000 0.479 510 I N 2.497 123.247 120.570 0.300 0.000 2.382 510 I HA 0.316 4.843 4.170 0.595 0.000 0.285 510 I C 0.060 176.367 176.117 0.316 0.000 1.007 510 I CA -0.296 61.166 61.300 0.271 0.000 1.142 510 I CB 1.290 39.440 38.000 0.250 0.000 1.289 510 I HN 0.717 nan 8.210 nan 0.000 0.453 511 K N 7.438 128.012 120.400 0.290 0.000 2.234 511 K HA 0.614 5.291 4.320 0.595 0.000 0.277 511 K C -0.982 175.795 176.600 0.295 0.000 1.038 511 K CA -0.411 56.052 56.287 0.293 0.000 0.888 511 K CB 1.078 33.726 32.500 0.246 0.000 1.091 511 K HN 0.543 nan 8.250 nan 0.000 0.467 512 I N 6.548 127.355 120.570 0.395 0.000 2.389 512 I HA 0.350 4.877 4.170 0.595 0.000 0.288 512 I C -0.515 175.903 176.117 0.502 0.000 0.999 512 I CA -0.760 60.779 61.300 0.399 0.000 1.129 512 I CB 1.527 39.760 38.000 0.387 0.000 1.288 512 I HN 0.473 nan 8.210 nan 0.000 0.444 513 I N 5.610 126.463 120.570 0.471 0.000 2.439 513 I HA 0.459 4.986 4.170 0.595 0.000 0.285 513 I C 0.325 176.685 176.117 0.404 0.000 1.021 513 I CA -0.637 60.928 61.300 0.442 0.000 1.091 513 I CB 1.937 40.122 38.000 0.309 0.000 1.242 513 I HN 0.594 nan 8.210 nan 0.000 0.439 514 A N 7.963 130.978 122.820 0.324 0.000 2.440 514 A HA 0.689 5.365 4.320 0.595 0.000 0.251 514 A C -0.233 177.338 177.584 -0.021 0.000 1.089 514 A CA -0.005 51.970 52.037 -0.103 0.000 0.779 514 A CB 0.178 19.135 19.000 -0.072 0.000 1.022 514 A HN 0.768 nan 8.150 nan 0.000 0.492 515 I N -2.211 118.280 120.570 -0.131 0.000 3.042 515 I HA 0.678 5.205 4.170 0.595 0.000 0.310 515 I C 0.207 176.308 176.117 -0.027 0.000 1.117 515 I CA -0.822 60.474 61.300 -0.005 0.000 1.003 515 I CB 1.941 39.982 38.000 0.068 0.000 1.228 515 I HN 0.663 nan 8.210 nan 0.000 0.443 516 E N 0.592 120.811 120.200 0.032 0.000 3.680 516 E HA -0.174 4.533 4.350 0.595 0.000 0.309 516 E C 0.340 176.958 176.600 0.029 0.000 0.793 516 E CA 1.224 57.641 56.400 0.029 0.000 1.083 516 E CB -1.635 28.074 29.700 0.016 0.000 1.548 516 E HN 1.067 nan 8.360 nan 0.000 0.456 517 G N 0.583 109.416 108.800 0.054 0.000 2.488 517 G HA2 0.478 4.795 3.960 0.595 0.000 0.318 517 G HA3 0.478 4.795 3.960 0.595 0.000 0.318 517 G C -1.342 173.628 174.900 0.117 0.000 1.188 517 G CA -0.533 44.623 45.100 0.094 0.000 0.944 517 G HN -0.112 nan 8.290 nan 0.000 0.495 518 P HA 0.081 nan 4.420 nan 0.000 0.234 518 P C -0.108 177.294 177.300 0.170 0.000 1.175 518 P CA 0.148 63.309 63.100 0.102 0.000 0.801 518 P CB 0.510 32.247 31.700 0.062 0.000 0.891 519 D N 1.125 121.631 120.400 0.176 0.000 2.424 519 D HA 0.075 5.072 4.640 0.595 0.000 0.244 519 D C 0.626 176.993 176.300 0.112 0.000 1.134 519 D CA 0.139 54.199 54.000 0.100 0.000 0.881 519 D CB 1.190 42.044 40.800 0.090 0.000 1.191 519 D HN 0.080 nan 8.370 nan 0.000 0.445 520 L N 2.146 123.345 121.223 -0.039 0.000 2.540 520 L HA -0.005 4.692 4.340 0.595 0.000 0.276 520 L C 0.006 176.820 176.870 -0.092 0.000 1.212 520 L CA 0.106 54.847 54.840 -0.165 0.000 0.893 520 L CB 0.518 42.415 42.059 -0.270 0.000 1.138 520 L HN 0.048 nan 8.230 nan 0.000 0.491 521 V N 4.240 124.166 119.914 0.020 0.000 2.407 521 V HA 0.242 4.719 4.120 0.595 0.000 0.291 521 V C 0.013 176.148 176.094 0.070 0.000 1.018 521 V CA -0.804 61.577 62.300 0.135 0.000 0.842 521 V CB 1.465 33.484 31.823 0.326 0.000 0.996 521 V HN 0.919 nan 8.190 nan 0.000 0.426 522 N N 4.128 122.856 118.700 0.047 0.000 2.710 522 N HA -0.234 4.863 4.740 0.595 0.000 0.249 522 N C 1.165 176.663 175.510 -0.021 0.000 1.059 522 N CA 1.509 54.570 53.050 0.019 0.000 0.720 522 N CB -1.140 37.364 38.487 0.029 0.000 0.983 522 N HN 1.556 nan 8.380 nan 0.000 0.544 523 G N -2.708 106.055 108.800 -0.061 0.000 2.176 523 G HA2 -0.289 4.028 3.960 0.595 0.000 0.253 523 G HA3 -0.289 4.028 3.960 0.595 0.000 0.253 523 G C 0.035 174.863 174.900 -0.120 0.000 0.979 523 G CA 0.537 45.583 45.100 -0.091 0.000 0.641 523 G HN 0.604 nan 8.290 nan 0.000 0.530 524 S N 0.222 115.861 115.700 -0.101 0.000 2.600 524 S HA 0.697 5.524 4.470 0.595 0.000 0.300 524 S C -0.293 174.230 174.600 -0.128 0.000 1.087 524 S CA -0.804 57.333 58.200 -0.106 0.000 0.965 524 S CB 1.268 64.461 63.200 -0.011 0.000 1.089 524 S HN 0.342 nan 8.310 nan 0.000 0.496 525 H N 1.564 120.654 119.070 0.032 0.000 2.690 525 H HA 0.191 5.102 4.556 0.592 0.000 0.365 525 H C 0.305 175.672 175.328 0.064 0.000 1.142 525 H CA 0.198 56.272 56.048 0.044 0.000 1.417 525 H CB 0.441 30.220 29.762 0.029 0.000 1.446 525 H HN 0.541 nan 8.280 nan 0.000 0.599 526 Q N 1.534 121.479 119.800 0.241 0.000 2.373 526 Q HA 0.131 4.828 4.340 0.595 0.000 0.255 526 Q C 0.080 176.156 176.000 0.128 0.000 0.980 526 Q CA -0.077 55.830 55.803 0.173 0.000 0.882 526 Q CB 1.132 29.970 28.738 0.167 0.000 1.249 526 Q HN 0.348 nan 8.270 nan 0.000 0.438 527 K N 1.153 121.616 120.400 0.105 0.000 2.355 527 K HA 0.061 4.738 4.320 0.595 0.000 0.270 527 K C 0.303 176.942 176.600 0.064 0.000 1.003 527 K CA -0.069 56.260 56.287 0.069 0.000 0.957 527 K CB 0.503 33.035 32.500 0.053 0.000 0.939 527 K HN 0.632 nan 8.250 nan 0.000 0.482 528 T N -1.060 113.523 114.554 0.049 0.000 2.816 528 T HA 0.076 4.783 4.350 0.595 0.000 0.282 528 T C 0.998 175.755 174.700 0.095 0.000 0.993 528 T CA -0.531 61.612 62.100 0.071 0.000 0.994 528 T CB 0.357 69.257 68.868 0.053 0.000 1.025 528 T HN 0.474 nan 8.240 nan 0.000 0.529 529 F N 1.721 121.665 119.950 -0.010 0.000 2.134 529 F HA 0.040 4.932 4.527 0.609 0.000 0.299 529 F C 2.839 178.632 175.800 -0.012 0.000 1.097 529 F CA 2.342 60.336 58.000 -0.011 0.000 1.264 529 F CB -1.090 37.901 39.000 -0.015 0.000 1.001 529 F HN 0.873 nan 8.300 nan 0.000 0.479 530 E N 0.306 120.524 120.200 0.030 0.000 2.118 530 E HA -0.269 4.438 4.350 0.595 0.000 0.195 530 E C 1.939 178.460 176.600 -0.132 0.000 0.992 530 E CA 1.822 58.190 56.400 -0.054 0.000 0.804 530 E CB -1.035 28.670 29.700 0.008 0.000 0.741 530 E HN 0.721 nan 8.360 nan 0.000 0.458 531 E N -1.198 118.945 120.200 -0.095 0.000 2.152 531 E HA 0.044 4.751 4.350 0.595 0.000 0.192 531 E C 1.959 178.487 176.600 -0.119 0.000 0.983 531 E CA 0.822 57.165 56.400 -0.095 0.000 0.818 531 E CB 0.050 29.723 29.700 -0.045 0.000 0.758 531 E HN 0.494 nan 8.360 nan 0.000 0.467 532 I N 0.469 120.945 120.570 -0.157 0.000 3.226 532 I HA -0.091 4.436 4.170 0.595 0.000 0.277 532 I C 1.696 177.665 176.117 -0.246 0.000 1.243 532 I CA 0.299 61.505 61.300 -0.155 0.000 1.459 532 I CB 0.234 38.175 38.000 -0.099 0.000 1.093 532 I HN 0.048 nan 8.210 nan 0.000 0.453 533 L N 1.887 122.874 121.223 -0.394 0.000 2.012 533 L HA -0.093 4.604 4.340 0.595 0.000 0.210 533 L C -0.553 176.200 176.870 -0.196 0.000 1.073 533 L CA 2.403 57.004 54.840 -0.398 0.000 0.748 533 L CB -1.785 40.019 42.059 -0.426 0.000 0.891 533 L HN 0.158 nan 8.230 nan 0.000 0.431 534 P HA -0.219 nan 4.420 nan 0.000 0.215 534 P C 1.469 178.748 177.300 -0.036 0.000 1.153 534 P CA 1.564 64.615 63.100 -0.080 0.000 0.853 534 P CB 0.000 31.651 31.700 -0.081 0.000 0.788 535 E N -0.244 119.941 120.200 -0.024 0.000 2.110 535 E HA -0.162 4.545 4.350 0.595 0.000 0.193 535 E C 1.914 178.548 176.600 0.058 0.000 0.988 535 E CA 0.961 57.392 56.400 0.051 0.000 0.804 535 E CB -0.517 29.208 29.700 0.041 0.000 0.745 535 E HN 0.137 nan 8.360 nan 0.000 0.458 536 I N 0.754 121.313 120.570 -0.018 0.000 2.142 536 I HA -0.290 4.237 4.170 0.595 0.000 0.240 536 I C 2.456 178.553 176.117 -0.033 0.000 1.078 536 I CA 1.059 62.342 61.300 -0.028 0.000 1.343 536 I CB -0.297 37.654 38.000 -0.081 0.000 1.046 536 I HN 0.190 nan 8.210 nan 0.000 0.405 537 I N 0.774 121.310 120.570 -0.057 0.000 2.163 537 I HA -0.316 4.211 4.170 0.595 0.000 0.243 537 I C 2.506 178.574 176.117 -0.082 0.000 1.085 537 I CA 1.735 62.998 61.300 -0.061 0.000 1.347 537 I CB -0.292 37.675 38.000 -0.056 0.000 1.044 537 I HN 0.164 nan 8.210 nan 0.000 0.408 538 I N 0.514 121.037 120.570 -0.079 0.000 2.179 538 I HA -0.291 4.236 4.170 0.595 0.000 0.242 538 I C 2.796 178.721 176.117 -0.320 0.000 1.088 538 I CA 1.731 62.918 61.300 -0.188 0.000 1.357 538 I CB -0.493 37.436 38.000 -0.119 0.000 1.051 538 I HN 0.337 nan 8.210 nan 0.000 0.409 539 S N 1.205 116.858 115.700 -0.079 0.000 2.370 539 S HA -0.220 4.607 4.470 0.595 0.000 0.226 539 S C 1.914 176.501 174.600 -0.022 0.000 1.033 539 S CA 1.082 59.333 58.200 0.085 0.000 1.011 539 S CB -0.458 62.985 63.200 0.405 0.000 0.852 539 S HN 0.427 nan 8.310 nan 0.000 0.457 540 K N 1.018 121.386 120.400 -0.054 0.000 2.025 540 K HA -0.007 4.670 4.320 0.595 0.000 0.207 540 K C 2.463 178.997 176.600 -0.111 0.000 1.049 540 K CA 1.278 57.527 56.287 -0.064 0.000 0.933 540 K CB -0.181 32.282 32.500 -0.061 0.000 0.714 540 K HN 0.355 nan 8.250 nan 0.000 0.438 541 E N 1.196 121.297 120.200 -0.165 0.000 2.038 541 E HA -0.182 4.525 4.350 0.595 0.000 0.195 541 E C 2.166 178.597 176.600 -0.281 0.000 1.000 541 E CA 1.221 57.500 56.400 -0.201 0.000 0.803 541 E CB -0.242 29.328 29.700 -0.217 0.000 0.750 541 E HN 0.298 nan 8.360 nan 0.000 0.448 542 L N 0.632 121.584 121.223 -0.452 0.000 2.141 542 L HA -0.121 4.576 4.340 0.595 0.000 0.209 542 L C 2.719 179.445 176.870 -0.241 0.000 1.094 542 L CA 0.856 55.311 54.840 -0.643 0.000 0.763 542 L CB -0.405 40.935 42.059 -1.199 0.000 0.908 542 L HN 0.075 nan 8.230 nan 0.000 0.437 543 S N 0.338 115.979 115.700 -0.099 0.000 2.368 543 S HA -0.127 4.700 4.470 0.595 0.000 0.225 543 S C 1.980 176.583 174.600 0.004 0.000 1.030 543 S CA 1.083 59.300 58.200 0.027 0.000 0.999 543 S CB -0.201 63.036 63.200 0.063 0.000 0.844 543 S HN 0.326 nan 8.310 nan 0.000 0.459 544 L N 1.297 122.496 121.223 -0.040 0.000 2.265 544 L HA -0.036 4.661 4.340 0.595 0.000 0.215 544 L C 2.145 179.002 176.870 -0.022 0.000 1.117 544 L CA 0.558 55.379 54.840 -0.031 0.000 0.782 544 L CB -0.504 41.527 42.059 -0.047 0.000 0.914 544 L HN 0.358 nan 8.230 nan 0.000 0.441 545 L N -0.363 120.840 121.223 -0.034 0.000 2.189 545 L HA -0.239 4.458 4.340 0.595 0.000 0.214 545 L C 2.711 179.607 176.870 0.043 0.000 1.097 545 L CA 1.501 56.343 54.840 0.003 0.000 0.764 545 L CB -0.690 41.380 42.059 0.018 0.000 0.900 545 L HN 0.448 nan 8.230 nan 0.000 0.436 546 S N -0.871 114.859 115.700 0.050 0.000 2.481 546 S HA -0.049 4.778 4.470 0.595 0.000 0.231 546 S C 1.678 176.298 174.600 0.033 0.000 0.996 546 S CA 0.738 58.970 58.200 0.054 0.000 0.942 546 S CB -0.233 63.003 63.200 0.059 0.000 0.768 546 S HN 0.434 nan 8.310 nan 0.000 0.520 547 G N 0.326 109.138 108.800 0.021 0.000 3.277 547 G HA2 0.276 4.593 3.960 0.595 0.000 0.243 547 G HA3 0.276 4.593 3.960 0.595 0.000 0.243 547 G C 0.285 175.190 174.900 0.007 0.000 1.107 547 G CA -0.357 44.750 45.100 0.011 0.000 0.771 547 G HN 0.278 nan 8.290 nan 0.000 0.544 548 E N -0.263 119.943 120.200 0.011 0.000 2.322 548 E HA 0.412 5.119 4.350 0.595 0.000 0.257 548 E C 0.848 177.457 176.600 0.014 0.000 1.155 548 E CA -0.484 55.922 56.400 0.009 0.000 0.936 548 E CB 1.871 31.575 29.700 0.008 0.000 1.130 548 E HN -0.070 nan 8.360 nan 0.000 0.465 549 V N -0.598 119.324 119.914 0.013 0.000 2.743 549 V HA -0.093 4.384 4.120 0.595 0.000 0.237 549 V C 2.007 178.114 176.094 0.021 0.000 1.113 549 V CA 0.496 62.803 62.300 0.013 0.000 1.141 549 V CB -0.056 31.771 31.823 0.006 0.000 0.873 549 V HN 0.683 nan 8.190 nan 0.000 0.486 550 C N 0.335 119.649 119.300 0.024 0.000 2.466 550 C HA 0.104 4.921 4.460 0.595 0.000 0.278 550 C C 1.084 176.105 174.990 0.052 0.000 1.288 550 C CA 0.399 59.437 59.018 0.033 0.000 1.722 550 C CB -0.796 26.962 27.740 0.029 0.000 2.017 550 C HN 0.533 nan 8.230 nan 0.000 0.488 551 N N 1.073 119.805 118.700 0.053 0.000 2.623 551 N HA 0.309 5.406 4.740 0.595 0.000 0.256 551 N C -0.878 174.676 175.510 0.074 0.000 1.045 551 N CA 0.041 53.137 53.050 0.076 0.000 0.863 551 N CB 0.949 39.475 38.487 0.065 0.000 1.182 551 N HN 0.486 nan 8.380 nan 0.000 0.523 552 R N 0.939 121.499 120.500 0.099 0.000 2.561 552 R HA 0.609 5.306 4.340 0.595 0.000 0.297 552 R C -1.280 175.105 176.300 0.142 0.000 0.969 552 R CA -0.318 55.839 56.100 0.095 0.000 0.879 552 R CB 1.749 32.091 30.300 0.069 0.000 1.178 552 R HN 0.348 nan 8.270 nan 0.000 0.445 553 T N 1.509 116.142 114.554 0.132 0.000 2.957 553 T HA 0.164 4.870 4.350 0.595 0.000 0.336 553 T C -0.683 174.090 174.700 0.121 0.000 1.462 553 T CA -0.548 61.635 62.100 0.139 0.000 1.073 553 T CB 1.636 70.583 68.868 0.132 0.000 1.319 553 T HN 0.737 nan 8.240 nan 0.000 0.485 554 E N 1.863 122.116 120.200 0.088 0.000 2.419 554 E HA 0.219 4.926 4.350 0.595 0.000 0.190 554 E C 1.628 178.249 176.600 0.034 0.000 1.040 554 E CA -0.056 56.389 56.400 0.076 0.000 0.900 554 E CB 0.184 29.920 29.700 0.061 0.000 1.054 554 E HN 0.740 nan 8.360 nan 0.000 0.462 555 G N 0.483 109.260 108.800 -0.039 0.000 2.744 555 G HA2 -0.035 4.282 3.960 0.595 0.000 0.211 555 G HA3 -0.035 4.282 3.960 0.595 0.000 0.211 555 G C 0.184 174.842 174.900 -0.403 0.000 1.143 555 G CA -0.009 44.945 45.100 -0.244 0.000 0.788 555 G HN 0.018 nan 8.290 nan 0.000 0.534 556 F N -0.697 119.254 119.950 0.001 0.000 2.432 556 F HA 0.520 5.405 4.527 0.597 0.000 0.329 556 F C 0.399 176.235 175.800 0.061 0.000 1.076 556 F CA -1.569 56.457 58.000 0.043 0.000 1.018 556 F CB 1.366 40.366 39.000 0.001 0.000 1.201 556 F HN -0.193 nan 8.300 nan 0.000 0.489 557 I N 1.742 122.476 120.570 0.273 0.000 2.710 557 I HA 0.240 4.766 4.170 0.595 0.000 0.286 557 I C 0.732 177.003 176.117 0.258 0.000 1.181 557 I CA 0.330 61.718 61.300 0.146 0.000 1.430 557 I CB 0.126 38.081 38.000 -0.074 0.000 1.367 557 I HN 0.610 nan 8.210 nan 0.000 0.577 558 G N 7.464 116.395 108.800 0.217 0.000 2.343 558 G HA2 0.303 4.620 3.960 0.595 0.000 0.254 558 G HA3 0.303 4.620 3.960 0.595 0.000 0.254 558 G C -0.688 174.399 174.900 0.310 0.000 1.277 558 G CA -0.537 44.694 45.100 0.218 0.000 0.909 558 G HN 0.614 nan 8.290 nan 0.000 0.502 559 L N 2.924 124.276 121.223 0.216 0.000 2.282 559 L HA 0.327 5.024 4.340 0.595 0.000 0.287 559 L C 0.980 177.844 176.870 -0.010 0.000 1.075 559 L CA -0.684 54.192 54.840 0.059 0.000 0.839 559 L CB 0.536 42.602 42.059 0.011 0.000 1.219 559 L HN 0.467 nan 8.230 nan 0.000 0.434 560 N N 1.460 120.147 118.700 -0.023 0.000 2.142 560 N HA -0.051 5.045 4.740 0.595 0.000 0.186 560 N C 0.157 175.638 175.510 -0.048 0.000 1.023 560 N CA 1.157 54.200 53.050 -0.013 0.000 0.852 560 N CB 0.044 38.539 38.487 0.014 0.000 0.998 560 N HN 0.742 nan 8.380 nan 0.000 0.424 561 S N -2.072 113.567 115.700 -0.101 0.000 2.611 561 S HA 0.565 5.392 4.470 0.595 0.000 0.268 561 S C -1.384 173.094 174.600 -0.205 0.000 1.156 561 S CA -0.946 57.173 58.200 -0.134 0.000 0.817 561 S CB 1.796 64.970 63.200 -0.043 0.000 1.122 561 S HN -0.043 nan 8.310 nan 0.000 0.466 562 V N 1.321 121.048 119.914 -0.311 0.000 2.777 562 V HA 0.784 5.261 4.120 0.595 0.000 0.306 562 V C -2.136 173.692 176.094 -0.443 0.000 1.112 562 V CA -0.176 61.973 62.300 -0.252 0.000 0.917 562 V CB 1.797 33.522 31.823 -0.163 0.000 1.018 562 V HN 1.157 nan 8.190 nan 0.000 0.426 563 H N 3.730 122.799 119.070 -0.002 0.000 2.928 563 H HA 0.624 5.538 4.556 0.596 0.000 0.371 563 H C -0.823 174.511 175.328 0.010 0.000 1.186 563 H CA -0.348 55.707 56.048 0.010 0.000 1.134 563 H CB 1.829 31.604 29.762 0.021 0.000 1.824 563 H HN 0.839 nan 8.280 nan 0.000 0.554 564 C N 3.264 122.637 119.300 0.123 0.000 2.255 564 C HA 0.655 5.472 4.460 0.595 0.000 0.326 564 C C -0.446 174.537 174.990 -0.011 0.000 1.258 564 C CA -0.242 58.812 59.018 0.061 0.000 1.676 564 C CB -1.348 26.396 27.740 0.008 0.000 2.314 564 C HN 0.543 nan 8.230 nan 0.000 0.509 565 V N 6.682 126.556 119.914 -0.067 0.000 2.483 565 V HA 0.481 4.958 4.120 0.595 0.000 0.295 565 V C -0.189 175.816 176.094 -0.148 0.000 1.035 565 V CA -0.320 61.836 62.300 -0.240 0.000 0.896 565 V CB 1.654 33.102 31.823 -0.624 0.000 0.986 565 V HN 0.867 nan 8.190 nan 0.000 0.447 566 Q N 2.285 121.996 119.800 -0.148 0.000 2.331 566 Q HA 0.700 5.397 4.340 0.595 0.000 0.267 566 Q C -0.284 175.741 176.000 0.041 0.000 1.006 566 Q CA 0.003 55.791 55.803 -0.025 0.000 0.818 566 Q CB 1.938 30.658 28.738 -0.030 0.000 1.276 566 Q HN 1.074 nan 8.270 nan 0.000 0.450 567 G N 1.153 110.084 108.800 0.218 0.000 2.341 567 G HA2 0.138 4.455 3.960 0.595 0.000 0.293 567 G HA3 0.138 4.455 3.960 0.595 0.000 0.293 567 G C -1.198 173.966 174.900 0.439 0.000 1.298 567 G CA -0.320 44.951 45.100 0.285 0.000 0.868 567 G HN 0.733 nan 8.290 nan 0.000 0.540 568 S N -1.024 114.859 115.700 0.305 0.000 2.614 568 S HA 0.583 5.409 4.470 0.595 0.000 0.265 568 S C -0.065 174.617 174.600 0.136 0.000 1.303 568 S CA -0.460 57.916 58.200 0.293 0.000 1.000 568 S CB 1.249 64.562 63.200 0.189 0.000 0.935 568 S HN 0.827 nan 8.310 nan 0.000 0.551 569 Y N 2.090 122.357 120.300 -0.056 0.000 2.511 569 Y HA 0.267 5.173 4.550 0.593 0.000 0.332 569 Y C -2.136 173.498 175.900 -0.444 0.000 1.177 569 Y CA -1.216 56.624 58.100 -0.434 0.000 1.422 569 Y CB 0.200 38.526 38.460 -0.224 0.000 1.271 569 Y HN 0.514 nan 8.280 nan 0.000 0.550 570 P HA 0.029 nan 4.420 nan 0.000 0.267 570 P C -2.155 175.023 177.300 -0.204 0.000 1.209 570 P CA -0.787 62.041 63.100 -0.453 0.000 0.763 570 P CB 0.771 32.089 31.700 -0.636 0.000 0.816 571 P HA -0.164 nan 4.420 nan 0.000 0.216 571 P C 1.347 178.615 177.300 -0.053 0.000 1.150 571 P CA 1.331 64.398 63.100 -0.055 0.000 0.843 571 P CB -0.100 31.575 31.700 -0.042 0.000 0.787 572 L N -1.798 119.366 121.223 -0.098 0.000 2.131 572 L HA -0.152 4.545 4.340 0.595 0.000 0.210 572 L C 2.329 179.131 176.870 -0.112 0.000 1.092 572 L CA 1.098 55.883 54.840 -0.092 0.000 0.759 572 L CB -0.651 41.339 42.059 -0.116 0.000 0.903 572 L HN 0.015 nan 8.230 nan 0.000 0.435 573 L N -0.861 120.238 121.223 -0.207 0.000 2.109 573 L HA -0.193 4.504 4.340 0.595 0.000 0.207 573 L C 2.457 179.413 176.870 0.144 0.000 1.086 573 L CA 0.925 55.607 54.840 -0.263 0.000 0.760 573 L CB -0.378 41.338 42.059 -0.572 0.000 0.910 573 L HN 0.273 nan 8.230 nan 0.000 0.437 574 L N 0.074 121.387 121.223 0.151 0.000 2.079 574 L HA -0.280 4.417 4.340 0.595 0.000 0.210 574 L C 2.712 179.730 176.870 0.245 0.000 1.081 574 L CA 1.446 56.389 54.840 0.172 0.000 0.752 574 L CB -0.543 41.542 42.059 0.042 0.000 0.896 574 L HN 0.297 nan 8.230 nan 0.000 0.433 575 K N 0.315 120.809 120.400 0.157 0.000 2.026 575 K HA -0.202 4.475 4.320 0.595 0.000 0.208 575 K C 2.164 178.910 176.600 0.244 0.000 1.048 575 K CA 1.470 57.854 56.287 0.162 0.000 0.929 575 K CB -0.106 32.443 32.500 0.081 0.000 0.713 575 K HN 0.271 nan 8.250 nan 0.000 0.439 576 A N 0.281 123.253 122.820 0.254 0.000 1.933 576 A HA -0.189 4.488 4.320 0.595 0.000 0.218 576 A C 1.926 179.791 177.584 0.468 0.000 1.175 576 A CA 1.366 53.606 52.037 0.338 0.000 0.628 576 A CB -1.028 18.183 19.000 0.351 0.000 0.814 576 A HN 0.711 nan 8.150 nan 0.000 0.444 577 W N 1.158 122.665 121.300 0.344 0.000 2.355 577 W HA -0.188 4.828 4.660 0.593 0.000 0.309 577 W C 1.504 178.154 176.519 0.218 0.000 1.206 577 W CA 1.894 59.398 57.345 0.265 0.000 1.284 577 W CB 0.027 29.621 29.460 0.224 0.000 1.145 577 W HN 0.372 nan 8.180 nan 0.000 0.502 578 D N -1.581 119.193 120.400 0.625 0.000 2.117 578 D HA -0.274 4.723 4.640 0.595 0.000 0.197 578 D C 2.057 178.495 176.300 0.231 0.000 0.987 578 D CA 1.764 56.022 54.000 0.431 0.000 0.829 578 D CB -1.052 39.957 40.800 0.347 0.000 0.961 578 D HN 0.365 nan 8.370 nan 0.000 0.460 579 H N -0.597 118.571 119.070 0.163 0.000 2.352 579 H HA -0.199 4.714 4.556 0.595 0.000 0.299 579 H C 2.075 177.439 175.328 0.060 0.000 1.097 579 H CA 1.426 57.533 56.048 0.100 0.000 1.311 579 H CB -0.193 29.633 29.762 0.108 0.000 1.377 579 H HN 0.218 nan 8.280 nan 0.000 0.504 580 Y N 1.530 121.793 120.300 -0.061 0.000 2.114 580 Y HA -0.274 4.634 4.550 0.596 0.000 0.284 580 Y C 2.752 178.463 175.900 -0.315 0.000 1.143 580 Y CA 2.020 59.994 58.100 -0.211 0.000 1.135 580 Y CB -0.515 37.796 38.460 -0.248 0.000 0.980 580 Y HN 0.221 nan 8.280 nan 0.000 0.499 581 N N -0.228 118.365 118.700 -0.178 0.000 2.091 581 N HA -0.215 4.882 4.740 0.595 0.000 0.193 581 N C 1.796 177.196 175.510 -0.183 0.000 1.021 581 N CA 2.069 54.970 53.050 -0.248 0.000 0.862 581 N CB -0.483 37.837 38.487 -0.278 0.000 1.018 581 N HN 0.354 nan 8.380 nan 0.000 0.429 582 S N -1.625 113.980 115.700 -0.158 0.000 2.402 582 S HA -0.082 4.745 4.470 0.595 0.000 0.229 582 S C 1.850 176.315 174.600 -0.225 0.000 1.021 582 S CA 1.572 59.681 58.200 -0.152 0.000 0.974 582 S CB -0.364 62.766 63.200 -0.117 0.000 0.800 582 S HN 0.773 nan 8.310 nan 0.000 0.484 583 T N -0.125 114.226 114.554 -0.340 0.000 3.045 583 T HA 0.250 4.957 4.350 0.595 0.000 0.239 583 T C 1.577 176.075 174.700 -0.338 0.000 1.008 583 T CA 0.184 62.078 62.100 -0.343 0.000 1.143 583 T CB -0.127 68.473 68.868 -0.448 0.000 0.894 583 T HN 0.175 nan 8.240 nan 0.000 0.451 584 K N 0.768 120.870 120.400 -0.497 0.000 2.308 584 K HA 0.488 5.164 4.320 0.595 0.000 0.197 584 K C 0.860 177.232 176.600 -0.380 0.000 1.049 584 K CA 0.392 56.361 56.287 -0.530 0.000 0.991 584 K CB 0.389 32.312 32.500 -0.962 0.000 0.836 584 K HN 0.614 nan 8.250 nan 0.000 0.500 585 G N 1.063 109.663 108.800 -0.333 0.000 2.721 585 G HA2 -0.164 4.153 3.960 0.595 0.000 0.686 585 G HA3 -0.164 4.153 3.960 0.595 0.000 0.686 585 G C -0.808 174.020 174.900 -0.121 0.000 1.236 585 G CA -0.326 44.663 45.100 -0.186 0.000 0.786 585 G HN 0.099 nan 8.290 nan 0.000 0.616 586 S N 0.051 115.702 115.700 -0.081 0.000 2.548 586 S HA 0.824 5.651 4.470 0.595 0.000 0.286 586 S C 1.011 175.617 174.600 0.010 0.000 1.098 586 S CA 0.499 58.672 58.200 -0.044 0.000 0.930 586 S CB 1.720 64.759 63.200 -0.268 0.000 1.070 586 S HN 2.242 nan 8.310 nan 0.000 0.480 587 A N 3.438 126.272 122.820 0.025 0.000 2.218 587 A HA 0.308 4.985 4.320 0.595 0.000 0.209 587 A C 0.535 178.166 177.584 0.078 0.000 1.168 587 A CA 0.267 52.326 52.037 0.037 0.000 0.804 587 A CB -0.402 18.607 19.000 0.013 0.000 0.834 587 A HN 0.684 nan 8.150 nan 0.000 0.482 588 N N 1.196 119.985 118.700 0.150 0.000 2.492 588 N HA 0.281 5.378 4.740 0.595 0.000 0.289 588 N C -1.080 174.642 175.510 0.354 0.000 1.133 588 N CA -0.582 52.611 53.050 0.238 0.000 0.961 588 N CB 0.587 39.252 38.487 0.296 0.000 1.186 588 N HN 0.131 nan 8.380 nan 0.000 0.493 589 D N 0.552 121.074 120.400 0.203 0.000 2.424 589 D HA -0.015 4.982 4.640 0.595 0.000 0.244 589 D C 0.581 176.849 176.300 -0.053 0.000 1.134 589 D CA 0.128 54.192 54.000 0.106 0.000 0.881 589 D CB 0.898 41.730 40.800 0.053 0.000 1.191 589 D HN 0.271 nan 8.370 nan 0.000 0.445 590 R N 3.150 123.433 120.500 -0.361 0.000 2.484 590 R HA 0.056 4.753 4.340 0.595 0.000 0.293 590 R C -2.015 173.892 176.300 -0.656 0.000 1.023 590 R CA -0.875 54.541 56.100 -1.139 0.000 1.037 590 R CB 0.485 30.323 30.300 -0.769 0.000 0.951 590 R HN 0.170 nan 8.270 nan 0.000 0.418 591 P HA 0.124 nan 4.420 nan 0.000 0.214 591 P C -1.288 175.538 177.300 -0.791 0.000 1.826 591 P CA -0.177 62.401 63.100 -0.870 0.000 0.977 591 P CB 0.324 31.426 31.700 -0.996 0.000 1.930 592 D N -0.618 119.419 120.400 -0.604 0.000 2.479 592 D HA 0.008 5.005 4.640 0.595 0.000 0.218 592 D C 0.545 176.717 176.300 -0.212 0.000 1.177 592 D CA -0.403 53.415 54.000 -0.303 0.000 0.830 592 D CB -0.850 39.841 40.800 -0.182 0.000 1.014 592 D HN 0.273 nan 8.370 nan 0.000 0.503 593 F N -1.619 118.150 119.950 -0.302 0.000 2.682 593 F HA 0.491 5.374 4.527 0.593 0.000 0.308 593 F C -0.280 175.392 175.800 -0.214 0.000 1.093 593 F CA -1.276 56.563 58.000 -0.269 0.000 1.244 593 F CB -0.272 38.520 39.000 -0.348 0.000 1.052 593 F HN -0.353 nan 8.300 nan 0.000 0.573 594 F N 2.637 122.453 119.950 -0.223 0.000 2.443 594 F HA 0.411 5.295 4.527 0.594 0.000 0.353 594 F C 0.811 176.655 175.800 0.074 0.000 1.101 594 F CA -0.672 57.312 58.000 -0.025 0.000 1.226 594 F CB 0.469 39.497 39.000 0.047 0.000 1.140 594 F HN -0.219 nan 8.300 nan 0.000 0.557 595 K N 1.620 122.200 120.400 0.300 0.000 2.148 595 K HA 0.127 4.804 4.320 0.595 0.000 0.239 595 K C 0.839 177.556 176.600 0.195 0.000 1.018 595 K CA -0.439 55.966 56.287 0.197 0.000 0.923 595 K CB 0.456 33.043 32.500 0.146 0.000 1.117 595 K HN 0.593 nan 8.250 nan 0.000 0.477 596 D N -0.104 120.379 120.400 0.139 0.000 2.371 596 D HA -0.141 4.856 4.640 0.595 0.000 0.221 596 D C 0.318 176.680 176.300 0.105 0.000 0.986 596 D CA 0.610 54.686 54.000 0.126 0.000 0.899 596 D CB -0.012 40.842 40.800 0.090 0.000 0.902 596 D HN 0.512 nan 8.370 nan 0.000 0.530 597 D N -0.710 119.745 120.400 0.092 0.000 2.349 597 D HA -0.028 4.969 4.640 0.595 0.000 0.214 597 D C 0.607 176.932 176.300 0.041 0.000 1.063 597 D CA -0.325 53.708 54.000 0.056 0.000 0.847 597 D CB -0.507 40.316 40.800 0.039 0.000 0.933 597 D HN 0.097 nan 8.370 nan 0.000 0.513 598 Q N 0.972 120.816 119.800 0.073 0.000 2.300 598 Q HA 0.216 4.913 4.340 0.595 0.000 0.280 598 Q C -0.577 175.329 176.000 -0.158 0.000 1.033 598 Q CA 0.072 55.846 55.803 -0.048 0.000 0.903 598 Q CB 0.610 29.323 28.738 -0.041 0.000 1.195 598 Q HN 0.251 nan 8.270 nan 0.000 0.386 599 L N 4.529 125.579 121.223 -0.288 0.000 2.357 599 L HA 0.550 5.247 4.340 0.595 0.000 0.273 599 L C -0.569 175.969 176.870 -0.554 0.000 1.080 599 L CA -0.559 54.131 54.840 -0.251 0.000 0.803 599 L CB 0.635 42.617 42.059 -0.128 0.000 1.174 599 L HN 0.657 nan 8.230 nan 0.000 0.443 600 F N 1.790 121.685 119.950 -0.092 0.000 2.613 600 F HA 0.491 5.374 4.527 0.594 0.000 0.310 600 F C -0.305 175.484 175.800 -0.018 0.000 1.085 600 F CA -0.824 57.143 58.000 -0.056 0.000 0.945 600 F CB 1.867 40.807 39.000 -0.099 0.000 1.298 600 F HN 0.061 nan 8.300 nan 0.000 0.455 601 I N 3.195 123.914 120.570 0.248 0.000 2.336 601 I HA 0.427 4.954 4.170 0.595 0.000 0.292 601 I C -0.562 175.662 176.117 0.178 0.000 0.991 601 I CA -0.817 60.591 61.300 0.181 0.000 1.227 601 I CB 1.378 39.468 38.000 0.150 0.000 1.366 601 I HN 0.201 nan 8.210 nan 0.000 0.466 602 V N 7.803 127.789 119.914 0.121 0.000 2.378 602 V HA 0.423 4.899 4.120 0.595 0.000 0.288 602 V C -0.135 175.992 176.094 0.054 0.000 1.016 602 V CA -0.567 61.796 62.300 0.105 0.000 0.840 602 V CB 1.954 33.817 31.823 0.068 0.000 0.994 602 V HN 0.417 nan 8.190 nan 0.000 0.431 603 L N 4.457 125.676 121.223 -0.007 0.000 2.294 603 L HA 0.512 5.209 4.340 0.595 0.000 0.283 603 L C 0.271 176.971 176.870 -0.284 0.000 1.015 603 L CA -0.066 54.633 54.840 -0.235 0.000 0.831 603 L CB 1.525 43.384 42.059 -0.333 0.000 1.217 603 L HN 0.653 nan 8.230 nan 0.000 0.420 604 E N 3.763 123.811 120.200 -0.253 0.000 2.089 604 E HA 0.314 5.021 4.350 0.595 0.000 0.284 604 E C -1.225 175.220 176.600 -0.257 0.000 1.023 604 E CA -0.538 55.779 56.400 -0.139 0.000 0.819 604 E CB 0.550 30.243 29.700 -0.013 0.000 1.076 604 E HN 0.287 nan 8.360 nan 0.000 0.396 605 F N 2.443 122.445 119.950 0.086 0.000 2.425 605 F HA 0.197 5.078 4.527 0.590 0.000 0.331 605 F C 0.838 176.699 175.800 0.102 0.000 1.085 605 F CA -0.898 57.149 58.000 0.078 0.000 1.028 605 F CB 1.087 40.120 39.000 0.054 0.000 1.177 605 F HN 0.460 nan 8.300 nan 0.000 0.487 606 E N 2.233 122.610 120.200 0.295 0.000 2.452 606 E HA -0.050 4.657 4.350 0.595 0.000 0.261 606 E C -0.844 175.909 176.600 0.255 0.000 0.987 606 E CA -0.274 56.266 56.400 0.234 0.000 0.926 606 E CB 0.412 30.219 29.700 0.178 0.000 0.934 606 E HN 0.469 nan 8.360 nan 0.000 0.452 607 F N 4.240 124.256 119.950 0.109 0.000 2.543 607 F HA 0.312 5.198 4.527 0.597 0.000 0.375 607 F C 1.031 176.863 175.800 0.053 0.000 1.075 607 F CA 0.642 58.691 58.000 0.082 0.000 1.225 607 F CB 0.979 40.022 39.000 0.071 0.000 1.099 607 F HN 0.533 nan 8.300 nan 0.000 0.561 608 G N 3.022 111.447 108.800 -0.625 0.000 3.044 608 G HA2 0.447 4.764 3.960 0.595 0.000 0.223 608 G HA3 0.447 4.764 3.960 0.595 0.000 0.223 608 G C 0.612 175.217 174.900 -0.492 0.000 1.123 608 G CA 0.334 45.190 45.100 -0.406 0.000 0.765 608 G HN 1.380 nan 8.290 nan 0.000 0.546 609 G N 0.142 108.338 108.800 -1.006 0.000 2.464 609 G HA2 -0.104 4.213 3.960 0.595 0.000 0.216 609 G HA3 -0.104 4.213 3.960 0.595 0.000 0.216 609 G C -0.872 173.800 174.900 -0.381 0.000 1.186 609 G CA -0.276 44.512 45.100 -0.519 0.000 1.010 609 G HN 0.399 nan 8.290 nan 0.000 0.585 610 I N 2.410 122.887 120.570 -0.154 0.000 2.474 610 I HA 0.387 4.914 4.170 0.595 0.000 0.294 610 I C 0.195 176.248 176.117 -0.106 0.000 1.005 610 I CA -0.607 60.639 61.300 -0.089 0.000 1.113 610 I CB 1.039 39.023 38.000 -0.027 0.000 1.289 610 I HN 0.862 nan 8.210 nan 0.000 0.436 611 D N 3.893 124.227 120.400 -0.109 0.000 2.382 611 D HA 0.057 5.054 4.640 0.595 0.000 0.240 611 D C 1.165 177.388 176.300 -0.128 0.000 1.146 611 D CA -0.498 53.436 54.000 -0.111 0.000 0.897 611 D CB 1.244 41.983 40.800 -0.101 0.000 1.197 611 D HN 0.358 nan 8.370 nan 0.000 0.432 612 L N 0.433 121.603 121.223 -0.088 0.000 2.081 612 L HA -0.195 4.501 4.340 0.595 0.000 0.212 612 L C 2.025 178.727 176.870 -0.281 0.000 1.080 612 L CA 1.828 56.625 54.840 -0.071 0.000 0.754 612 L CB -0.915 41.201 42.059 0.094 0.000 0.893 612 L HN 0.698 nan 8.230 nan 0.000 0.433 613 E N -0.774 119.062 120.200 -0.606 0.000 2.051 613 E HA -0.244 4.463 4.350 0.595 0.000 0.192 613 E C 1.998 178.202 176.600 -0.661 0.000 0.991 613 E CA 1.308 56.943 56.400 -1.275 0.000 0.799 613 E CB -0.072 28.773 29.700 -1.425 0.000 0.748 613 E HN 0.583 nan 8.360 nan 0.000 0.449 614 Q N -0.642 118.925 119.800 -0.388 0.000 2.224 614 Q HA -0.042 4.654 4.340 0.595 0.000 0.203 614 Q C 1.820 177.712 176.000 -0.181 0.000 0.970 614 Q CA 0.790 56.452 55.803 -0.235 0.000 0.865 614 Q CB -0.058 28.590 28.738 -0.150 0.000 0.922 614 Q HN 0.353 nan 8.270 nan 0.000 0.445 615 M N -0.615 118.880 119.600 -0.174 0.000 2.495 615 M HA 0.056 4.893 4.480 0.595 0.000 0.237 615 M C 1.595 177.817 176.300 -0.130 0.000 1.131 615 M CA 0.135 55.365 55.300 -0.116 0.000 1.032 615 M CB -0.345 32.209 32.600 -0.077 0.000 1.513 615 M HN 0.101 nan 8.290 nan 0.000 0.488 616 R N 1.249 121.638 120.500 -0.186 0.000 2.227 616 R HA -0.221 4.476 4.340 0.595 0.000 0.259 616 R C 1.599 177.801 176.300 -0.164 0.000 1.139 616 R CA 2.624 58.629 56.100 -0.159 0.000 0.969 616 R CB -0.304 29.883 30.300 -0.188 0.000 0.903 616 R HN 0.477 nan 8.270 nan 0.000 0.452 617 T N -3.189 111.285 114.554 -0.134 0.000 3.145 617 T HA 0.249 4.956 4.350 0.595 0.000 0.255 617 T C 0.822 175.468 174.700 -0.090 0.000 1.039 617 T CA -0.275 61.755 62.100 -0.116 0.000 0.928 617 T CB 0.479 69.301 68.868 -0.077 0.000 1.029 617 T HN 0.165 nan 8.240 nan 0.000 0.554 618 K N 0.663 121.011 120.400 -0.087 0.000 2.477 618 K HA 0.351 5.028 4.320 0.595 0.000 0.208 618 K C -0.027 176.572 176.600 -0.002 0.000 1.117 618 K CA -0.222 56.042 56.287 -0.037 0.000 1.039 618 K CB 0.872 33.351 32.500 -0.036 0.000 0.937 618 K HN 0.374 nan 8.250 nan 0.000 0.570 619 L N 1.282 122.502 121.223 -0.005 0.000 2.380 619 L HA 0.096 4.793 4.340 0.595 0.000 0.273 619 L C 1.853 178.852 176.870 0.215 0.000 1.138 619 L CA -0.025 54.879 54.840 0.106 0.000 0.832 619 L CB 1.344 43.494 42.059 0.153 0.000 1.124 619 L HN 0.085 nan 8.230 nan 0.000 0.454 620 S N 1.885 117.693 115.700 0.180 0.000 2.348 620 S HA -0.094 4.733 4.470 0.595 0.000 0.221 620 S C 0.790 175.512 174.600 0.204 0.000 1.033 620 S CA 1.357 59.649 58.200 0.153 0.000 1.010 620 S CB 0.180 63.429 63.200 0.082 0.000 0.891 620 S HN 0.883 nan 8.310 nan 0.000 0.442 621 S N -1.032 114.764 115.700 0.160 0.000 2.688 621 S HA 0.500 5.327 4.470 0.595 0.000 0.275 621 S C 0.218 174.541 174.600 -0.462 0.000 1.175 621 S CA -0.800 57.311 58.200 -0.148 0.000 0.818 621 S CB 0.407 63.541 63.200 -0.110 0.000 1.157 621 S HN 0.096 nan 8.310 nan 0.000 0.482 622 L N 0.821 121.619 121.223 -0.708 0.000 2.275 622 L HA 0.140 4.837 4.340 0.595 0.000 0.215 622 L C 2.779 179.520 176.870 -0.216 0.000 1.119 622 L CA 2.033 56.522 54.840 -0.586 0.000 0.790 622 L CB -2.022 39.753 42.059 -0.473 0.000 0.919 622 L HN 0.967 nan 8.230 nan 0.000 0.443 623 A N -0.653 122.078 122.820 -0.149 0.000 1.930 623 A HA -0.159 4.518 4.320 0.595 0.000 0.217 623 A C 2.323 179.899 177.584 -0.013 0.000 1.175 623 A CA 1.981 53.981 52.037 -0.061 0.000 0.627 623 A CB -0.588 18.385 19.000 -0.045 0.000 0.815 623 A HN 0.407 nan 8.150 nan 0.000 0.443 624 T N 0.460 115.017 114.554 0.006 0.000 2.708 624 T HA -0.027 4.680 4.350 0.595 0.000 0.266 624 T C 2.207 176.964 174.700 0.095 0.000 1.037 624 T CA 1.566 63.706 62.100 0.066 0.000 1.146 624 T CB -0.447 68.492 68.868 0.119 0.000 0.865 624 T HN 0.577 nan 8.240 nan 0.000 0.435 625 A N 1.551 124.447 122.820 0.127 0.000 1.930 625 A HA -0.064 4.613 4.320 0.595 0.000 0.217 625 A C 2.239 179.873 177.584 0.084 0.000 1.175 625 A CA 1.781 53.914 52.037 0.160 0.000 0.627 625 A CB -0.516 18.640 19.000 0.259 0.000 0.815 625 A HN 0.496 nan 8.150 nan 0.000 0.443 626 K N -0.266 120.153 120.400 0.032 0.000 2.057 626 K HA -0.134 4.543 4.320 0.595 0.000 0.206 626 K C 2.316 178.963 176.600 0.078 0.000 1.050 626 K CA 1.601 57.896 56.287 0.014 0.000 0.935 626 K CB -0.264 32.221 32.500 -0.024 0.000 0.715 626 K HN 0.393 nan 8.250 nan 0.000 0.439 627 S N 0.639 116.381 115.700 0.071 0.000 2.370 627 S HA -0.138 4.689 4.470 0.595 0.000 0.226 627 S C 1.942 176.579 174.600 0.060 0.000 1.033 627 S CA 1.364 59.605 58.200 0.068 0.000 1.011 627 S CB -0.298 62.919 63.200 0.028 0.000 0.852 627 S HN 0.373 nan 8.310 nan 0.000 0.457 628 I N 1.162 121.768 120.570 0.060 0.000 2.179 628 I HA -0.181 4.346 4.170 0.595 0.000 0.242 628 I C 2.207 178.363 176.117 0.065 0.000 1.088 628 I CA 1.184 62.514 61.300 0.050 0.000 1.357 628 I CB -0.334 37.706 38.000 0.067 0.000 1.051 628 I HN 0.312 nan 8.210 nan 0.000 0.409 629 L N -0.555 120.727 121.223 0.098 0.000 2.141 629 L HA -0.243 4.454 4.340 0.595 0.000 0.209 629 L C 2.599 179.551 176.870 0.137 0.000 1.094 629 L CA 1.422 56.341 54.840 0.131 0.000 0.763 629 L CB -0.865 41.276 42.059 0.136 0.000 0.908 629 L HN 0.358 nan 8.230 nan 0.000 0.437 630 H N -0.167 118.907 119.070 0.007 0.000 2.326 630 H HA -0.167 4.745 4.556 0.594 0.000 0.301 630 H C 2.419 177.596 175.328 -0.252 0.000 1.081 630 H CA 1.416 57.368 56.048 -0.159 0.000 1.334 630 H CB 0.299 30.025 29.762 -0.061 0.000 1.385 630 H HN 0.336 nan 8.280 nan 0.000 0.504 631 Q N 0.256 120.034 119.800 -0.037 0.000 2.061 631 Q HA -0.184 4.513 4.340 0.595 0.000 0.204 631 Q C 2.564 178.470 176.000 -0.157 0.000 0.984 631 Q CA 1.709 57.429 55.803 -0.138 0.000 0.846 631 Q CB 0.001 28.676 28.738 -0.105 0.000 0.902 631 Q HN 0.520 nan 8.270 nan 0.000 0.421 632 L N -0.162 121.007 121.223 -0.089 0.000 2.046 632 L HA -0.186 4.511 4.340 0.595 0.000 0.208 632 L C 2.480 179.312 176.870 -0.063 0.000 1.077 632 L CA 1.263 56.053 54.840 -0.082 0.000 0.747 632 L CB -0.658 41.400 42.059 -0.002 0.000 0.896 632 L HN 0.254 nan 8.230 nan 0.000 0.432 633 T N -0.058 114.469 114.554 -0.046 0.000 2.674 633 T HA -0.191 4.516 4.350 0.595 0.000 0.265 633 T C 2.056 176.654 174.700 -0.170 0.000 1.039 633 T CA 1.370 63.436 62.100 -0.056 0.000 1.150 633 T CB -0.342 68.480 68.868 -0.076 0.000 0.864 633 T HN 0.439 nan 8.240 nan 0.000 0.427 634 A N 1.506 124.125 122.820 -0.335 0.000 1.892 634 A HA -0.164 4.513 4.320 0.595 0.000 0.218 634 A C 2.635 180.006 177.584 -0.355 0.000 1.188 634 A CA 2.269 53.964 52.037 -0.571 0.000 0.631 634 A CB -1.090 17.330 19.000 -0.967 0.000 0.822 634 A HN 0.445 nan 8.150 nan 0.000 0.447 635 S N -0.205 115.333 115.700 -0.270 0.000 2.353 635 S HA -0.130 4.697 4.470 0.595 0.000 0.222 635 S C 1.859 176.481 174.600 0.037 0.000 1.035 635 S CA 1.621 59.681 58.200 -0.233 0.000 1.025 635 S CB -0.529 62.326 63.200 -0.575 0.000 0.902 635 S HN 0.499 nan 8.310 nan 0.000 0.440 636 L N 1.146 122.420 121.223 0.086 0.000 2.046 636 L HA -0.148 4.549 4.340 0.595 0.000 0.208 636 L C 2.786 179.821 176.870 0.276 0.000 1.077 636 L CA 1.168 56.203 54.840 0.326 0.000 0.747 636 L CB -0.744 41.494 42.059 0.298 0.000 0.896 636 L HN 0.316 nan 8.230 nan 0.000 0.432 637 A N -0.143 122.756 122.820 0.132 0.000 1.883 637 A HA -0.176 4.501 4.320 0.595 0.000 0.217 637 A C 2.345 180.016 177.584 0.145 0.000 1.186 637 A CA 2.056 54.166 52.037 0.122 0.000 0.624 637 A CB -0.953 18.068 19.000 0.035 0.000 0.822 637 A HN 0.188 nan 8.150 nan 0.000 0.444 638 V N -0.213 119.771 119.914 0.117 0.000 2.343 638 V HA -0.248 4.229 4.120 0.595 0.000 0.247 638 V C 3.016 179.196 176.094 0.143 0.000 1.051 638 V CA 1.982 64.367 62.300 0.141 0.000 1.036 638 V CB -1.208 30.704 31.823 0.149 0.000 0.654 638 V HN 0.632 nan 8.190 nan 0.000 0.451 639 A N -0.599 122.338 122.820 0.194 0.000 1.930 639 A HA -0.204 4.473 4.320 0.595 0.000 0.217 639 A C 2.176 179.877 177.584 0.195 0.000 1.175 639 A CA 1.638 53.732 52.037 0.095 0.000 0.627 639 A CB -0.404 18.564 19.000 -0.052 0.000 0.815 639 A HN 0.605 nan 8.150 nan 0.000 0.443 640 E N -0.222 120.151 120.200 0.289 0.000 2.051 640 E HA -0.133 4.574 4.350 0.595 0.000 0.192 640 E C 2.322 179.029 176.600 0.178 0.000 0.991 640 E CA 1.074 57.654 56.400 0.299 0.000 0.799 640 E CB -0.259 29.644 29.700 0.338 0.000 0.748 640 E HN 0.617 nan 8.360 nan 0.000 0.449 641 A N 0.422 123.331 122.820 0.148 0.000 1.898 641 A HA -0.143 4.534 4.320 0.595 0.000 0.216 641 A C 2.242 179.860 177.584 0.057 0.000 1.181 641 A CA 1.661 53.762 52.037 0.107 0.000 0.620 641 A CB -0.410 18.656 19.000 0.109 0.000 0.819 641 A HN 0.187 nan 8.150 nan 0.000 0.442 642 S N -1.487 114.240 115.700 0.045 0.000 2.406 642 S HA 0.157 4.984 4.470 0.595 0.000 0.224 642 S C 1.264 175.847 174.600 -0.029 0.000 1.030 642 S CA 1.080 59.284 58.200 0.006 0.000 0.958 642 S CB -0.139 63.058 63.200 -0.004 0.000 0.811 642 S HN 0.418 nan 8.310 nan 0.000 0.489 643 L N 0.018 121.223 121.223 -0.031 0.000 3.259 643 L HA 0.453 5.149 4.340 0.595 0.000 0.292 643 L C 0.112 176.923 176.870 -0.098 0.000 1.219 643 L CA -0.266 54.539 54.840 -0.057 0.000 1.035 643 L CB 0.261 42.280 42.059 -0.067 0.000 1.424 643 L HN 0.031 nan 8.230 nan 0.000 0.603 644 R N 0.470 120.867 120.500 -0.172 0.000 3.322 644 R HA -0.233 4.464 4.340 0.595 0.000 0.253 644 R C -0.242 175.937 176.300 -0.202 0.000 0.987 644 R CA 0.336 56.085 56.100 -0.586 0.000 0.666 644 R CB -1.893 27.767 30.300 -1.065 0.000 1.072 644 R HN 0.207 nan 8.270 nan 0.000 0.447 645 F N 1.320 121.262 119.950 -0.013 0.000 2.412 645 F HA 0.223 5.118 4.527 0.614 0.000 0.348 645 F C 0.442 176.400 175.800 0.264 0.000 1.102 645 F CA -0.353 57.693 58.000 0.078 0.000 1.196 645 F CB 0.744 39.741 39.000 -0.005 0.000 1.144 645 F HN 0.042 nan 8.300 nan 0.000 0.541 646 E N 5.008 124.916 120.200 -0.487 0.000 2.199 646 E HA 0.088 4.795 4.350 0.595 0.000 0.265 646 E C 0.264 176.267 176.600 -0.996 0.000 0.882 646 E CA -0.602 55.502 56.400 -0.493 0.000 0.759 646 E CB 1.205 30.894 29.700 -0.018 0.000 1.148 646 E HN 0.698 nan 8.360 nan 0.000 0.412 647 H N 4.537 123.074 119.070 -0.888 0.000 2.353 647 H HA -0.040 4.882 4.556 0.610 0.000 0.300 647 H C 0.571 175.803 175.328 -0.159 0.000 1.090 647 H CA 2.064 57.895 56.048 -0.362 0.000 1.327 647 H CB 0.352 30.174 29.762 0.100 0.000 1.383 647 H HN 0.653 nan 8.280 nan 0.000 0.508 648 R N -0.648 119.922 120.500 0.115 0.000 3.977 648 R HA -0.203 4.494 4.340 0.595 0.000 0.428 648 R C -0.443 175.969 176.300 0.187 0.000 1.079 648 R CA 1.262 57.545 56.100 0.306 0.000 1.269 648 R CB -1.462 29.032 30.300 0.325 0.000 1.856 648 R HN 0.354 nan 8.270 nan 0.000 0.551 649 D N -0.214 120.036 120.400 -0.249 0.000 3.404 649 D HA 0.114 5.111 4.640 0.595 0.000 0.329 649 D C -1.123 174.516 176.300 -1.102 0.000 1.421 649 D CA -0.342 53.296 54.000 -0.604 0.000 0.742 649 D CB 0.371 41.146 40.800 -0.042 0.000 1.290 649 D HN 0.050 nan 8.370 nan 0.000 0.600 650 L N 3.022 123.075 121.223 -1.950 0.000 2.648 650 L HA 0.298 4.995 4.340 0.595 0.000 0.238 650 L C 0.000 176.363 176.870 -0.845 0.000 1.316 650 L CA -0.329 53.728 54.840 -1.305 0.000 1.241 650 L CB -0.982 40.500 42.059 -0.962 0.000 1.499 650 L HN 0.210 nan 8.230 nan 0.000 0.411 651 H N -0.733 117.964 119.070 -0.622 0.000 2.581 651 H HA 0.145 5.056 4.556 0.593 0.000 0.369 651 H C 0.687 176.182 175.328 0.277 0.000 1.351 651 H CA -0.331 55.655 56.048 -0.103 0.000 1.434 651 H CB -0.025 29.678 29.762 -0.097 0.000 1.558 651 H HN 0.450 nan 8.280 nan 0.000 0.608 652 W N 0.540 122.138 121.300 0.496 0.000 2.825 652 W HA 0.244 5.259 4.660 0.592 0.000 0.243 652 W C 1.312 177.953 176.519 0.204 0.000 1.293 652 W CA 0.036 57.538 57.345 0.261 0.000 1.403 652 W CB -1.499 28.069 29.460 0.179 0.000 1.134 652 W HN 0.679 nan 8.180 nan 0.000 0.666 653 G N 1.486 110.656 108.800 0.617 0.000 2.598 653 G HA2 -0.249 4.068 3.960 0.595 0.000 0.215 653 G HA3 -0.249 4.068 3.960 0.595 0.000 0.215 653 G C 1.108 176.073 174.900 0.108 0.000 1.131 653 G CA 0.512 45.790 45.100 0.297 0.000 0.785 653 G HN 0.200 nan 8.290 nan 0.000 0.539 654 N N -0.041 118.617 118.700 -0.071 0.000 2.238 654 N HA 0.161 5.258 4.740 0.595 0.000 0.222 654 N C -0.634 174.763 175.510 -0.188 0.000 1.133 654 N CA 0.039 52.950 53.050 -0.231 0.000 0.854 654 N CB 1.606 39.819 38.487 -0.458 0.000 1.041 654 N HN 0.025 nan 8.380 nan 0.000 0.510 655 V N 2.305 122.162 119.914 -0.095 0.000 2.349 655 V HA 0.380 4.857 4.120 0.595 0.000 0.284 655 V C -0.029 176.017 176.094 -0.080 0.000 1.014 655 V CA -0.650 61.603 62.300 -0.079 0.000 0.826 655 V CB 1.572 33.393 31.823 -0.003 0.000 1.009 655 V HN 0.031 nan 8.190 nan 0.000 0.431 656 L N 5.709 126.860 121.223 -0.120 0.000 2.343 656 L HA 0.660 5.357 4.340 0.595 0.000 0.275 656 L C -0.588 176.216 176.870 -0.110 0.000 1.056 656 L CA -0.580 54.178 54.840 -0.137 0.000 0.804 656 L CB 1.550 43.485 42.059 -0.207 0.000 1.203 656 L HN 0.384 nan 8.230 nan 0.000 0.440 657 L N 3.347 124.511 121.223 -0.097 0.000 2.385 657 L HA 0.555 5.252 4.340 0.595 0.000 0.273 657 L C -0.636 176.204 176.870 -0.049 0.000 0.990 657 L CA -0.642 54.163 54.840 -0.058 0.000 0.821 657 L CB 2.049 44.088 42.059 -0.033 0.000 1.279 657 L HN 0.640 nan 8.230 nan 0.000 0.412 658 K N 1.814 122.199 120.400 -0.024 0.000 2.469 658 K HA 0.563 5.240 4.320 0.595 0.000 0.254 658 K C -1.233 175.385 176.600 0.030 0.000 0.939 658 K CA -1.132 55.165 56.287 0.017 0.000 0.812 658 K CB 2.461 34.980 32.500 0.033 0.000 1.301 658 K HN 0.276 nan 8.250 nan 0.000 0.433 659 K N 0.988 121.417 120.400 0.047 0.000 2.436 659 K HA 0.057 4.734 4.320 0.595 0.000 0.275 659 K C -0.410 176.214 176.600 0.040 0.000 0.999 659 K CA 0.422 56.733 56.287 0.040 0.000 0.980 659 K CB 0.961 33.488 32.500 0.044 0.000 0.919 659 K HN 0.623 nan 8.250 nan 0.000 0.484 660 T N 0.439 115.011 114.554 0.031 0.000 2.886 660 T HA 0.170 4.877 4.350 0.595 0.000 0.292 660 T C 0.408 175.124 174.700 0.026 0.000 1.012 660 T CA -0.710 61.408 62.100 0.030 0.000 0.982 660 T CB 1.372 70.255 68.868 0.025 0.000 1.018 660 T HN 0.418 nan 8.240 nan 0.000 0.451 661 S N 3.299 119.016 115.700 0.028 0.000 2.603 661 S HA 0.261 5.088 4.470 0.595 0.000 0.220 661 S C 0.688 175.302 174.600 0.024 0.000 0.967 661 S CA -0.070 58.145 58.200 0.025 0.000 0.920 661 S CB -0.346 62.869 63.200 0.025 0.000 0.773 661 S HN 0.562 nan 8.310 nan 0.000 0.529 662 L N 2.068 123.307 121.223 0.026 0.000 2.331 662 L HA 0.231 4.928 4.340 0.595 0.000 0.278 662 L C 1.395 178.274 176.870 0.014 0.000 1.106 662 L CA -0.539 54.318 54.840 0.029 0.000 0.824 662 L CB 0.600 42.685 42.059 0.043 0.000 1.142 662 L HN -0.074 nan 8.230 nan 0.000 0.443 663 K N 2.272 122.678 120.400 0.010 0.000 2.097 663 K HA 0.008 4.685 4.320 0.595 0.000 0.205 663 K C 0.112 176.695 176.600 -0.029 0.000 1.050 663 K CA 1.305 57.589 56.287 -0.005 0.000 0.938 663 K CB 0.050 32.549 32.500 -0.002 0.000 0.718 663 K HN 0.527 nan 8.250 nan 0.000 0.442 664 K N 0.567 120.941 120.400 -0.043 0.000 2.422 664 K HA 0.444 5.121 4.320 0.595 0.000 0.251 664 K C -0.604 175.911 176.600 -0.141 0.000 0.933 664 K CA -0.492 55.722 56.287 -0.122 0.000 0.798 664 K CB 2.321 34.708 32.500 -0.188 0.000 1.238 664 K HN -0.143 nan 8.250 nan 0.000 0.428 665 L N 2.588 123.705 121.223 -0.177 0.000 2.334 665 L HA 0.483 5.180 4.340 0.595 0.000 0.273 665 L C -0.148 176.608 176.870 -0.191 0.000 1.013 665 L CA -0.972 53.813 54.840 -0.092 0.000 0.816 665 L CB 1.282 43.317 42.059 -0.040 0.000 1.278 665 L HN 0.501 nan 8.230 nan 0.000 0.431 666 H N 1.741 120.816 119.070 0.009 0.000 2.492 666 H HA 0.499 5.412 4.556 0.594 0.000 0.345 666 H C -1.388 173.986 175.328 0.077 0.000 1.136 666 H CA -0.455 55.585 56.048 -0.013 0.000 1.202 666 H CB 2.397 32.136 29.762 -0.039 0.000 1.524 666 H HN 0.555 nan 8.280 nan 0.000 0.506 667 Y N -1.220 119.123 120.300 0.071 0.000 2.588 667 Y HA 0.537 5.445 4.550 0.597 0.000 0.343 667 Y C -1.271 174.660 175.900 0.052 0.000 1.065 667 Y CA -0.977 57.149 58.100 0.043 0.000 1.038 667 Y CB 1.412 39.871 38.460 -0.001 0.000 1.297 667 Y HN 0.353 nan 8.280 nan 0.000 0.467 668 T N 4.076 118.701 114.554 0.118 0.000 2.840 668 T HA 0.524 5.231 4.350 0.595 0.000 0.287 668 T C -1.739 173.072 174.700 0.185 0.000 0.991 668 T CA -0.409 61.717 62.100 0.043 0.000 0.964 668 T CB 1.246 70.131 68.868 0.028 0.000 0.954 668 T HN 0.743 nan 8.240 nan 0.000 0.438 669 L N 4.159 125.493 121.223 0.185 0.000 2.349 669 L HA 0.541 5.238 4.340 0.595 0.000 0.278 669 L C -0.041 176.904 176.870 0.125 0.000 0.996 669 L CA -0.098 54.865 54.840 0.206 0.000 0.825 669 L CB 0.784 43.023 42.059 0.301 0.000 1.243 669 L HN 0.592 nan 8.230 nan 0.000 0.412 670 N N 4.678 123.440 118.700 0.102 0.000 2.698 670 N HA -0.237 4.860 4.740 0.595 0.000 0.258 670 N C 1.043 176.587 175.510 0.057 0.000 0.978 670 N CA 1.318 54.412 53.050 0.074 0.000 0.777 670 N CB -0.961 37.571 38.487 0.076 0.000 0.907 670 N HN 1.248 nan 8.380 nan 0.000 0.543 671 G N -1.084 107.745 108.800 0.048 0.000 2.205 671 G HA2 -0.369 3.948 3.960 0.595 0.000 0.261 671 G HA3 -0.369 3.948 3.960 0.595 0.000 0.261 671 G C 0.029 174.940 174.900 0.019 0.000 0.980 671 G CA 0.788 45.906 45.100 0.030 0.000 0.632 671 G HN 0.623 nan 8.290 nan 0.000 0.533 672 K N 1.280 121.694 120.400 0.023 0.000 2.263 672 K HA 0.569 5.246 4.320 0.595 0.000 0.272 672 K C -0.280 176.284 176.600 -0.061 0.000 1.033 672 K CA -0.280 56.006 56.287 -0.003 0.000 0.884 672 K CB 0.690 33.202 32.500 0.020 0.000 1.107 672 K HN 0.112 nan 8.250 nan 0.000 0.460 673 S N 1.632 117.280 115.700 -0.087 0.000 2.554 673 S HA 0.412 5.239 4.470 0.595 0.000 0.278 673 S C -0.793 173.651 174.600 -0.260 0.000 1.242 673 S CA -0.573 57.522 58.200 -0.175 0.000 1.051 673 S CB 1.544 64.696 63.200 -0.080 0.000 0.986 673 S HN 0.623 nan 8.310 nan 0.000 0.502 674 S N 0.885 116.269 115.700 -0.527 0.000 2.651 674 S HA 0.793 5.620 4.470 0.595 0.000 0.279 674 S C -0.532 173.791 174.600 -0.462 0.000 1.148 674 S CA -1.028 56.893 58.200 -0.464 0.000 0.837 674 S CB 1.971 64.876 63.200 -0.491 0.000 1.138 674 S HN 0.816 nan 8.310 nan 0.000 0.478 675 T N -0.934 113.458 114.554 -0.269 0.000 2.908 675 T HA 0.832 5.539 4.350 0.595 0.000 0.290 675 T C -0.856 173.733 174.700 -0.184 0.000 1.034 675 T CA -0.671 61.254 62.100 -0.291 0.000 1.010 675 T CB 0.684 69.340 68.868 -0.353 0.000 1.068 675 T HN 0.466 nan 8.240 nan 0.000 0.481 676 I N 2.008 122.439 120.570 -0.230 0.000 2.466 676 I HA 0.399 4.926 4.170 0.595 0.000 0.289 676 I C -2.688 173.319 176.117 -0.184 0.000 1.026 676 I CA -2.888 58.230 61.300 -0.305 0.000 1.078 676 I CB 2.609 40.323 38.000 -0.476 0.000 1.249 676 I HN 0.391 nan 8.210 nan 0.000 0.429 677 P HA 0.055 nan 4.420 nan 0.000 0.267 677 P C 0.631 177.898 177.300 -0.055 0.000 1.209 677 P CA -0.071 62.990 63.100 -0.064 0.000 0.763 677 P CB 0.826 32.514 31.700 -0.021 0.000 0.816 678 S N 1.731 117.405 115.700 -0.045 0.000 2.436 678 S HA -0.113 4.714 4.470 0.595 0.000 0.228 678 S C 0.871 175.466 174.600 -0.009 0.000 1.014 678 S CA 0.500 58.681 58.200 -0.030 0.000 0.950 678 S CB -1.288 61.901 63.200 -0.019 0.000 0.784 678 S HN 0.549 nan 8.310 nan 0.000 0.504 679 C N 1.629 120.927 119.300 -0.003 0.000 4.185 679 C HA -0.011 4.806 4.460 0.595 0.000 0.297 679 C C 1.784 176.782 174.990 0.014 0.000 1.463 679 C CA 0.416 59.439 59.018 0.008 0.000 2.032 679 C CB -2.780 24.969 27.740 0.015 0.000 1.282 679 C HN 1.525 nan 8.230 nan 0.000 0.770 680 G N -1.535 107.271 108.800 0.010 0.000 2.179 680 G HA2 -0.257 4.060 3.960 0.595 0.000 0.260 680 G HA3 -0.257 4.060 3.960 0.595 0.000 0.260 680 G C -0.173 174.738 174.900 0.017 0.000 0.977 680 G CA 0.432 45.541 45.100 0.015 0.000 0.641 680 G HN 0.773 nan 8.290 nan 0.000 0.533 681 L N -0.202 121.028 121.223 0.012 0.000 2.354 681 L HA 0.677 5.374 4.340 0.595 0.000 0.269 681 L C 0.059 176.927 176.870 -0.003 0.000 1.005 681 L CA -0.829 54.016 54.840 0.009 0.000 0.819 681 L CB 2.233 44.299 42.059 0.012 0.000 1.311 681 L HN 0.176 nan 8.230 nan 0.000 0.423 682 Q N 1.967 121.763 119.800 -0.006 0.000 2.341 682 Q HA 0.486 5.183 4.340 0.595 0.000 0.268 682 Q C -1.584 174.395 176.000 -0.035 0.000 1.013 682 Q CA -0.584 55.209 55.803 -0.016 0.000 0.798 682 Q CB 2.303 31.041 28.738 -0.001 0.000 1.253 682 Q HN 0.462 nan 8.270 nan 0.000 0.457 683 V N 2.996 122.877 119.914 -0.054 0.000 2.465 683 V HA 0.379 4.856 4.120 0.595 0.000 0.279 683 V C -0.348 175.683 176.094 -0.105 0.000 1.045 683 V CA -0.258 61.996 62.300 -0.077 0.000 0.938 683 V CB 1.622 33.397 31.823 -0.079 0.000 0.986 683 V HN 0.768 nan 8.190 nan 0.000 0.467 684 S N 5.479 121.110 115.700 -0.114 0.000 2.519 684 S HA 0.633 5.460 4.470 0.595 0.000 0.309 684 S C -0.389 174.128 174.600 -0.138 0.000 1.100 684 S CA -0.440 57.687 58.200 -0.121 0.000 1.059 684 S CB 1.328 64.468 63.200 -0.100 0.000 1.008 684 S HN 0.517 nan 8.310 nan 0.000 0.478 685 I N 4.497 124.982 120.570 -0.141 0.000 2.428 685 I HA 0.436 4.963 4.170 0.595 0.000 0.289 685 I C 0.136 176.262 176.117 0.015 0.000 1.019 685 I CA -0.296 60.966 61.300 -0.064 0.000 1.351 685 I CB 0.527 38.501 38.000 -0.043 0.000 1.412 685 I HN 0.622 nan 8.210 nan 0.000 0.513 686 I N 1.582 122.054 120.570 -0.164 0.000 3.239 686 I HA 0.653 5.180 4.170 0.595 0.000 0.314 686 I C -1.076 174.700 176.117 -0.568 0.000 1.126 686 I CA -0.883 60.128 61.300 -0.483 0.000 0.973 686 I CB 2.093 39.810 38.000 -0.472 0.000 1.252 686 I HN 0.476 nan 8.210 nan 0.000 0.463 687 D N 1.584 121.471 120.400 -0.855 0.000 4.465 687 D HA -0.200 4.797 4.640 0.595 0.000 0.244 687 D C -1.255 174.688 176.300 -0.594 0.000 1.062 687 D CA 0.738 54.390 54.000 -0.581 0.000 1.227 687 D CB -0.598 40.029 40.800 -0.288 0.000 0.829 687 D HN 0.647 nan 8.370 nan 0.000 0.402 688 Y N 0.995 121.215 120.300 -0.134 0.000 2.658 688 Y HA 0.231 5.129 4.550 0.581 0.000 0.276 688 Y C 2.239 178.058 175.900 -0.135 0.000 1.167 688 Y CA 0.100 58.092 58.100 -0.179 0.000 1.230 688 Y CB 0.222 38.650 38.460 -0.052 0.000 1.144 688 Y HN 0.211 nan 8.280 nan 0.000 0.529 689 T N 0.112 114.637 114.554 -0.049 0.000 2.803 689 T HA -0.124 4.583 4.350 0.595 0.000 0.269 689 T C 1.563 176.245 174.700 -0.031 0.000 1.052 689 T CA 1.414 63.496 62.100 -0.028 0.000 1.136 689 T CB -0.101 68.751 68.868 -0.026 0.000 0.864 689 T HN 0.365 nan 8.240 nan 0.000 0.467 690 L N 0.536 121.730 121.223 -0.048 0.000 2.693 690 L HA 0.254 4.951 4.340 0.595 0.000 0.235 690 L C 0.715 177.597 176.870 0.021 0.000 1.127 690 L CA -0.239 54.586 54.840 -0.024 0.000 0.914 690 L CB 0.096 42.146 42.059 -0.016 0.000 1.193 690 L HN 0.057 nan 8.230 nan 0.000 0.502 691 S N 0.791 116.483 115.700 -0.014 0.000 2.600 691 S HA 0.315 5.142 4.470 0.595 0.000 0.265 691 S C 0.173 174.817 174.600 0.073 0.000 1.325 691 S CA -0.253 57.928 58.200 -0.031 0.000 1.002 691 S CB 1.287 64.502 63.200 0.025 0.000 0.921 691 S HN 0.219 nan 8.310 nan 0.000 0.554 692 R N 0.793 121.303 120.500 0.017 0.000 2.673 692 R HA 0.640 5.337 4.340 0.595 0.000 0.281 692 R C -1.884 174.472 176.300 0.093 0.000 0.991 692 R CA -0.600 55.582 56.100 0.136 0.000 0.896 692 R CB 1.060 31.486 30.300 0.210 0.000 1.201 692 R HN 0.592 nan 8.270 nan 0.000 0.457 693 L N -0.466 120.832 121.223 0.124 0.000 2.765 693 L HA 0.687 5.384 4.340 0.595 0.000 0.263 693 L C -1.288 175.599 176.870 0.029 0.000 1.068 693 L CA -0.801 54.089 54.840 0.083 0.000 0.903 693 L CB 1.279 43.414 42.059 0.127 0.000 1.512 693 L HN 0.775 nan 8.230 nan 0.000 0.404 694 E N -0.231 119.951 120.200 -0.030 0.000 2.413 694 E HA 0.736 5.443 4.350 0.595 0.000 0.277 694 E C -1.512 175.060 176.600 -0.047 0.000 0.958 694 E CA -1.091 55.288 56.400 -0.034 0.000 0.779 694 E CB 2.823 32.489 29.700 -0.057 0.000 1.278 694 E HN 0.788 nan 8.360 nan 0.000 0.456 695 R N 1.420 121.901 120.500 -0.032 0.000 2.538 695 R HA 0.207 4.904 4.340 0.595 0.000 0.292 695 R C -1.106 175.180 176.300 -0.024 0.000 1.008 695 R CA -0.246 55.834 56.100 -0.034 0.000 0.896 695 R CB 0.843 31.124 30.300 -0.032 0.000 1.187 695 R HN 0.665 nan 8.270 nan 0.000 0.440 696 D N 3.642 124.027 120.400 -0.025 0.000 2.708 696 D HA -0.194 4.803 4.640 0.595 0.000 0.236 696 D C 0.738 177.030 176.300 -0.013 0.000 1.146 696 D CA 1.922 55.912 54.000 -0.017 0.000 0.662 696 D CB -1.043 39.750 40.800 -0.011 0.000 1.059 696 D HN 1.096 nan 8.370 nan 0.000 0.428 697 G N -1.106 107.681 108.800 -0.021 0.000 2.184 697 G HA2 -0.323 3.994 3.960 0.595 0.000 0.264 697 G HA3 -0.323 3.994 3.960 0.595 0.000 0.264 697 G C 0.288 175.187 174.900 -0.002 0.000 0.975 697 G CA 0.297 45.388 45.100 -0.015 0.000 0.642 697 G HN 0.475 nan 8.290 nan 0.000 0.536 698 I N 1.946 122.518 120.570 0.003 0.000 2.312 698 I HA 0.405 4.931 4.170 0.595 0.000 0.291 698 I C 0.845 176.984 176.117 0.036 0.000 1.031 698 I CA -1.140 60.174 61.300 0.023 0.000 1.293 698 I CB 0.812 38.824 38.000 0.020 0.000 1.403 698 I HN -0.087 nan 8.210 nan 0.000 0.484 699 V N 7.509 127.466 119.914 0.070 0.000 2.567 699 V HA 0.428 4.905 4.120 0.595 0.000 0.289 699 V C 0.288 176.507 176.094 0.209 0.000 1.049 699 V CA -0.630 61.739 62.300 0.115 0.000 0.969 699 V CB 2.111 33.992 31.823 0.095 0.000 0.995 699 V HN 0.439 nan 8.190 nan 0.000 0.471 700 V N 5.974 126.017 119.914 0.215 0.000 2.483 700 V HA 0.727 5.204 4.120 0.595 0.000 0.297 700 V C -0.583 175.704 176.094 0.321 0.000 1.027 700 V CA -0.379 62.043 62.300 0.203 0.000 0.855 700 V CB 1.228 33.096 31.823 0.075 0.000 0.995 700 V HN 0.865 nan 8.190 nan 0.000 0.424 701 F N 2.961 122.938 119.950 0.044 0.000 2.831 701 F HA 0.731 5.327 4.527 0.115 0.000 0.318 701 F C -0.938 174.893 175.800 0.051 0.000 1.174 701 F CA -1.649 56.392 58.000 0.068 0.000 0.918 701 F CB 1.114 40.190 39.000 0.127 0.000 1.364 701 F HN 0.444 nan 8.300 nan 0.000 0.475 702 C N 2.389 121.688 119.300 -0.001 0.000 2.251 702 C HA 0.510 5.327 4.460 0.595 0.000 0.323 702 C C -0.528 174.436 174.990 -0.044 0.000 1.241 702 C CA -0.446 58.486 59.018 -0.144 0.000 1.601 702 C CB -1.039 26.664 27.740 -0.061 0.000 2.251 702 C HN 0.723 nan 8.230 nan 0.000 0.488 703 D N 3.694 123.972 120.400 -0.204 0.000 2.374 703 D HA 0.160 5.157 4.640 0.595 0.000 0.240 703 D C 0.948 177.212 176.300 -0.060 0.000 1.229 703 D CA 0.000 54.054 54.000 0.089 0.000 0.895 703 D CB 0.926 41.797 40.800 0.118 0.000 1.046 703 D HN 0.562 nan 8.370 nan 0.000 0.498 704 V N 1.639 121.374 119.914 -0.298 0.000 3.342 704 V HA 0.103 4.580 4.120 0.595 0.000 0.322 704 V C 1.619 177.642 176.094 -0.119 0.000 1.370 704 V CA 0.462 62.564 62.300 -0.330 0.000 1.170 704 V CB -0.443 31.036 31.823 -0.574 0.000 1.101 704 V HN 0.435 nan 8.190 nan 0.000 0.442 705 S N 0.358 116.085 115.700 0.044 0.000 2.419 705 S HA -0.115 4.712 4.470 0.595 0.000 0.233 705 S C 1.619 176.333 174.600 0.190 0.000 1.016 705 S CA 1.662 60.031 58.200 0.281 0.000 0.974 705 S CB -0.443 62.983 63.200 0.376 0.000 0.786 705 S HN 0.494 nan 8.310 nan 0.000 0.492 706 M N 1.776 121.456 119.600 0.133 0.000 2.502 706 M HA 0.362 5.198 4.480 0.595 0.000 0.243 706 M C 0.155 176.524 176.300 0.114 0.000 1.130 706 M CA -0.677 54.688 55.300 0.108 0.000 1.055 706 M CB -0.321 32.324 32.600 0.074 0.000 1.457 706 M HN 0.178 nan 8.290 nan 0.000 0.488 707 D N 0.992 121.472 120.400 0.133 0.000 2.417 707 D HA 0.165 5.162 4.640 0.595 0.000 0.250 707 D C 0.999 177.425 176.300 0.209 0.000 1.166 707 D CA 0.793 54.850 54.000 0.096 0.000 0.881 707 D CB 1.171 41.955 40.800 -0.026 0.000 1.164 707 D HN 0.421 nan 8.370 nan 0.000 0.467 708 E N 3.508 123.782 120.200 0.123 0.000 2.045 708 E HA -0.115 4.592 4.350 0.595 0.000 0.190 708 E C 1.459 178.126 176.600 0.111 0.000 0.968 708 E CA 0.737 57.229 56.400 0.153 0.000 0.813 708 E CB -0.600 29.151 29.700 0.085 0.000 0.780 708 E HN 0.579 nan 8.360 nan 0.000 0.455 709 D N 0.343 120.743 120.400 -0.001 0.000 2.158 709 D HA -0.150 4.847 4.640 0.595 0.000 0.197 709 D C 1.961 178.163 176.300 -0.163 0.000 0.995 709 D CA 1.402 55.362 54.000 -0.066 0.000 0.846 709 D CB -0.297 40.451 40.800 -0.087 0.000 0.941 709 D HN 0.299 nan 8.370 nan 0.000 0.456 710 L N -0.157 120.845 121.223 -0.367 0.000 2.127 710 L HA -0.142 4.554 4.340 0.595 0.000 0.211 710 L C 1.302 177.798 176.870 -0.625 0.000 1.089 710 L CA 1.518 55.917 54.840 -0.735 0.000 0.757 710 L CB -0.371 40.937 42.059 -1.251 0.000 0.899 710 L HN -0.084 nan 8.230 nan 0.000 0.434 711 F N -1.787 118.200 119.950 0.062 0.000 2.639 711 F HA 0.244 5.109 4.527 0.564 0.000 0.302 711 F C 1.311 177.183 175.800 0.120 0.000 1.097 711 F CA 0.380 58.472 58.000 0.153 0.000 1.294 711 F CB -0.645 38.446 39.000 0.150 0.000 1.027 711 F HN 0.113 nan 8.300 nan 0.000 0.550 712 T N -2.488 112.162 114.554 0.159 0.000 3.380 712 T HA 0.477 5.184 4.350 0.595 0.000 0.289 712 T C 0.676 175.376 174.700 -0.001 0.000 1.012 712 T CA -0.312 61.845 62.100 0.094 0.000 0.944 712 T CB -0.195 68.713 68.868 0.067 0.000 1.172 712 T HN 0.113 nan 8.240 nan 0.000 0.502 713 G N 1.265 110.059 108.800 -0.010 0.000 2.562 713 G HA2 0.581 4.898 3.960 0.595 0.000 0.275 713 G HA3 0.581 4.898 3.960 0.595 0.000 0.275 713 G C -0.854 173.954 174.900 -0.154 0.000 1.196 713 G CA -0.336 44.584 45.100 -0.299 0.000 0.908 713 G HN 0.608 nan 8.290 nan 0.000 0.524 714 D N -2.830 117.367 120.400 -0.337 0.000 2.665 714 D HA 0.435 5.432 4.640 0.595 0.000 0.287 714 D C 0.582 176.915 176.300 0.055 0.000 1.266 714 D CA 0.172 54.158 54.000 -0.024 0.000 0.830 714 D CB 0.997 41.785 40.800 -0.021 0.000 1.356 714 D HN 1.667 nan 8.370 nan 0.000 0.437 715 G N 0.023 108.918 108.800 0.159 0.000 2.199 715 G HA2 -0.154 4.163 3.960 0.595 0.000 0.254 715 G HA3 -0.154 4.163 3.960 0.595 0.000 0.254 715 G C -0.154 174.907 174.900 0.269 0.000 0.982 715 G CA 0.664 45.873 45.100 0.182 0.000 0.632 715 G HN 0.884 nan 8.290 nan 0.000 0.529 716 D N -2.226 118.414 120.400 0.399 0.000 2.803 716 D HA 0.283 5.280 4.640 0.595 0.000 0.218 716 D C 0.641 177.103 176.300 0.271 0.000 1.245 716 D CA -0.625 53.547 54.000 0.285 0.000 0.821 716 D CB 0.766 41.695 40.800 0.215 0.000 1.626 716 D HN -0.085 nan 8.370 nan 0.000 0.487 717 Y N 2.626 122.957 120.300 0.051 0.000 2.298 717 Y HA -0.227 4.685 4.550 0.602 0.000 0.287 717 Y C 2.280 178.127 175.900 -0.089 0.000 1.164 717 Y CA 2.539 60.650 58.100 0.018 0.000 1.229 717 Y CB -0.127 38.342 38.460 0.015 0.000 0.977 717 Y HN 0.590 nan 8.280 nan 0.000 0.538 718 Q N -0.803 118.874 119.800 -0.204 0.000 2.118 718 Q HA -0.267 4.430 4.340 0.595 0.000 0.211 718 Q C 1.803 177.308 176.000 -0.825 0.000 0.998 718 Q CA 2.572 57.911 55.803 -0.772 0.000 0.872 718 Q CB -0.489 27.756 28.738 -0.822 0.000 0.925 718 Q HN 0.498 nan 8.270 nan 0.000 0.414 719 F N 0.756 120.635 119.950 -0.118 0.000 2.456 719 F HA -0.047 4.834 4.527 0.590 0.000 0.298 719 F C 1.939 177.740 175.800 0.002 0.000 1.104 719 F CA 0.709 58.745 58.000 0.060 0.000 1.435 719 F CB -0.154 38.942 39.000 0.161 0.000 1.078 719 F HN 0.106 nan 8.300 nan 0.000 0.546 720 D N 0.514 120.939 120.400 0.042 0.000 2.144 720 D HA -0.142 4.855 4.640 0.595 0.000 0.199 720 D C 2.429 178.583 176.300 -0.243 0.000 0.984 720 D CA 1.068 55.056 54.000 -0.020 0.000 0.834 720 D CB -0.095 40.748 40.800 0.072 0.000 0.955 720 D HN 0.132 nan 8.370 nan 0.000 0.465 721 I N 0.725 120.893 120.570 -0.671 0.000 2.208 721 I HA -0.262 4.265 4.170 0.595 0.000 0.245 721 I C 2.220 178.069 176.117 -0.447 0.000 1.097 721 I CA 1.027 61.795 61.300 -0.888 0.000 1.363 721 I CB -1.433 35.479 38.000 -1.814 0.000 1.051 721 I HN 0.047 nan 8.210 nan 0.000 0.413 722 Y N 1.237 121.520 120.300 -0.028 0.000 2.165 722 Y HA -0.180 4.722 4.550 0.587 0.000 0.286 722 Y C 2.842 179.032 175.900 0.483 0.000 1.155 722 Y CA 1.201 59.467 58.100 0.276 0.000 1.164 722 Y CB -0.989 37.562 38.460 0.151 0.000 0.978 722 Y HN 0.122 nan 8.280 nan 0.000 0.513 723 R N -0.142 120.637 120.500 0.465 0.000 2.081 723 R HA -0.121 4.576 4.340 0.595 0.000 0.235 723 R C 2.219 178.615 176.300 0.160 0.000 1.131 723 R CA 1.441 57.747 56.100 0.343 0.000 0.960 723 R CB -0.621 29.822 30.300 0.238 0.000 0.856 723 R HN 0.345 nan 8.270 nan 0.000 0.436 724 L N 0.111 121.374 121.223 0.066 0.000 2.093 724 L HA -0.157 4.540 4.340 0.595 0.000 0.208 724 L C 2.538 179.408 176.870 0.000 0.000 1.085 724 L CA 1.193 56.033 54.840 0.001 0.000 0.755 724 L CB -0.276 41.738 42.059 -0.074 0.000 0.904 724 L HN 0.246 nan 8.230 nan 0.000 0.435 725 M N -0.442 119.185 119.600 0.045 0.000 2.117 725 M HA -0.245 4.591 4.480 0.595 0.000 0.262 725 M C 2.384 178.617 176.300 -0.112 0.000 1.065 725 M CA 1.713 57.039 55.300 0.043 0.000 1.114 725 M CB -0.319 32.457 32.600 0.294 0.000 1.361 725 M HN 0.139 nan 8.290 nan 0.000 0.408 726 K N 0.747 121.172 120.400 0.040 0.000 2.097 726 K HA -0.191 4.486 4.320 0.595 0.000 0.205 726 K C 1.999 178.468 176.600 -0.217 0.000 1.050 726 K CA 1.320 57.527 56.287 -0.134 0.000 0.938 726 K CB 0.032 32.468 32.500 -0.106 0.000 0.718 726 K HN 0.142 nan 8.250 nan 0.000 0.442 727 K N 0.907 121.232 120.400 -0.125 0.000 2.026 727 K HA -0.229 4.447 4.320 0.595 0.000 0.208 727 K C 2.048 178.540 176.600 -0.180 0.000 1.048 727 K CA 1.926 58.141 56.287 -0.122 0.000 0.929 727 K CB -0.112 32.354 32.500 -0.057 0.000 0.713 727 K HN 0.063 nan 8.250 nan 0.000 0.439 728 E N 1.466 121.555 120.200 -0.186 0.000 2.085 728 E HA -0.211 4.496 4.350 0.595 0.000 0.194 728 E C 1.147 177.423 176.600 -0.540 0.000 0.994 728 E CA 2.062 58.317 56.400 -0.241 0.000 0.801 728 E CB -0.270 29.371 29.700 -0.098 0.000 0.743 728 E HN 0.600 nan 8.360 nan 0.000 0.453 729 N N -0.169 118.114 118.700 -0.696 0.000 2.280 729 N HA -0.018 5.079 4.740 0.595 0.000 0.192 729 N C -0.491 174.669 175.510 -0.584 0.000 1.109 729 N CA 0.406 52.854 53.050 -1.003 0.000 0.855 729 N CB -0.352 37.506 38.487 -1.047 0.000 0.974 729 N HN 0.123 nan 8.380 nan 0.000 0.482 730 N N 1.003 119.462 118.700 -0.401 0.000 2.710 730 N HA -0.283 4.814 4.740 0.595 0.000 0.249 730 N C -0.620 174.748 175.510 -0.238 0.000 1.059 730 N CA 1.036 53.936 53.050 -0.249 0.000 0.720 730 N CB -1.412 36.975 38.487 -0.167 0.000 0.983 730 N HN 0.514 nan 8.380 nan 0.000 0.544 731 N N -0.678 117.814 118.700 -0.347 0.000 2.741 731 N HA -0.196 4.901 4.740 0.595 0.000 0.250 731 N C -0.858 174.533 175.510 -0.199 0.000 1.115 731 N CA 1.063 53.977 53.050 -0.226 0.000 0.724 731 N CB -0.621 37.858 38.487 -0.014 0.000 1.090 731 N HN 0.506 nan 8.380 nan 0.000 0.558 732 R N -0.346 119.922 120.500 -0.386 0.000 2.332 732 R HA 0.186 4.883 4.340 0.595 0.000 0.306 732 R C 0.064 176.202 176.300 -0.271 0.000 1.117 732 R CA -0.439 55.554 56.100 -0.180 0.000 1.108 732 R CB -0.102 30.138 30.300 -0.101 0.000 1.126 732 R HN 0.278 nan 8.270 nan 0.000 0.548 733 W N 0.870 122.174 121.300 0.006 0.000 2.937 733 W HA 0.104 5.086 4.660 0.536 0.000 0.245 733 W C 1.838 178.068 176.519 -0.482 0.000 1.306 733 W CA 0.296 57.638 57.345 -0.005 0.000 1.470 733 W CB 0.370 29.987 29.460 0.262 0.000 1.132 733 W HN 0.653 nan 8.180 nan 0.000 0.675 734 G N 0.084 108.519 108.800 -0.608 0.000 2.511 734 G HA2 -0.065 4.252 3.960 0.595 0.000 0.217 734 G HA3 -0.065 4.252 3.960 0.595 0.000 0.217 734 G C 0.532 175.192 174.900 -0.400 0.000 1.133 734 G CA -0.081 44.389 45.100 -1.050 0.000 0.792 734 G HN 0.189 nan 8.290 nan 0.000 0.539 735 E N -0.902 119.195 120.200 -0.171 0.000 2.391 735 E HA 0.249 4.956 4.350 0.595 0.000 0.255 735 E C -1.183 175.463 176.600 0.076 0.000 1.187 735 E CA -0.676 55.709 56.400 -0.025 0.000 0.941 735 E CB 0.911 30.652 29.700 0.068 0.000 1.010 735 E HN 0.133 nan 8.360 nan 0.000 0.458 736 Y N 1.587 121.791 120.300 -0.160 0.000 2.369 736 Y HA 0.173 5.071 4.550 0.580 0.000 0.337 736 Y C -0.998 174.716 175.900 -0.311 0.000 0.961 736 Y CA -0.732 57.285 58.100 -0.138 0.000 1.186 736 Y CB 0.435 38.827 38.460 -0.114 0.000 1.139 736 Y HN 0.424 nan 8.280 nan 0.000 0.494 737 H N 8.616 127.522 119.070 -0.273 0.000 2.569 737 H HA 0.217 5.124 4.556 0.584 0.000 0.247 737 H C -2.139 173.008 175.328 -0.302 0.000 1.346 737 H CA -1.660 54.204 56.048 -0.307 0.000 1.502 737 H CB 1.302 30.968 29.762 -0.160 0.000 1.512 737 H HN 0.547 nan 8.280 nan 0.000 0.502 738 P HA -0.162 nan 4.420 nan 0.000 0.239 738 P C 1.309 178.638 177.300 0.049 0.000 1.184 738 P CA 0.559 63.547 63.100 -0.186 0.000 0.760 738 P CB 0.029 31.587 31.700 -0.235 0.000 0.884 739 Y N 2.482 122.748 120.300 -0.056 0.000 2.333 739 Y HA -0.210 4.695 4.550 0.591 0.000 0.290 739 Y C 2.510 178.420 175.900 0.017 0.000 1.144 739 Y CA 1.664 59.759 58.100 -0.008 0.000 1.228 739 Y CB -0.802 37.645 38.460 -0.022 0.000 0.985 739 Y HN 0.074 nan 8.280 nan 0.000 0.542 740 S N -0.181 115.549 115.700 0.050 0.000 2.383 740 S HA -0.233 4.594 4.470 0.595 0.000 0.229 740 S C 1.837 176.495 174.600 0.097 0.000 1.030 740 S CA 1.511 59.735 58.200 0.040 0.000 1.002 740 S CB -0.591 62.713 63.200 0.173 0.000 0.829 740 S HN 0.534 nan 8.310 nan 0.000 0.467 741 N N 1.668 120.442 118.700 0.123 0.000 2.142 741 N HA -0.003 5.094 4.740 0.595 0.000 0.186 741 N C 1.840 177.408 175.510 0.098 0.000 1.023 741 N CA 1.383 54.544 53.050 0.184 0.000 0.852 741 N CB -0.883 37.724 38.487 0.201 0.000 0.998 741 N HN 0.367 nan 8.380 nan 0.000 0.424 742 V N 2.013 121.901 119.914 -0.043 0.000 2.332 742 V HA -0.191 4.286 4.120 0.595 0.000 0.248 742 V C 2.449 178.388 176.094 -0.258 0.000 1.055 742 V CA 1.220 63.427 62.300 -0.156 0.000 1.038 742 V CB -0.587 31.096 31.823 -0.232 0.000 0.651 742 V HN 0.223 nan 8.190 nan 0.000 0.450 743 L N -1.850 119.114 121.223 -0.433 0.000 2.012 743 L HA -0.214 4.483 4.340 0.595 0.000 0.210 743 L C 2.416 179.087 176.870 -0.331 0.000 1.073 743 L CA 2.130 56.697 54.840 -0.455 0.000 0.748 743 L CB -0.503 41.206 42.059 -0.584 0.000 0.891 743 L HN 0.380 nan 8.230 nan 0.000 0.431 744 W N -0.240 120.997 121.300 -0.105 0.000 2.388 744 W HA -0.116 4.892 4.660 0.581 0.000 0.294 744 W C 2.375 178.936 176.519 0.071 0.000 1.212 744 W CA 0.437 57.753 57.345 -0.047 0.000 1.271 744 W CB -0.164 29.256 29.460 -0.068 0.000 1.126 744 W HN 0.025 nan 8.180 nan 0.000 0.535 745 L N -1.014 120.354 121.223 0.242 0.000 2.141 745 L HA -0.229 4.468 4.340 0.595 0.000 0.209 745 L C 2.587 179.538 176.870 0.134 0.000 1.094 745 L CA 1.170 56.129 54.840 0.198 0.000 0.763 745 L CB -0.969 41.189 42.059 0.165 0.000 0.908 745 L HN 0.189 nan 8.230 nan 0.000 0.437 746 H N -0.621 118.417 119.070 -0.053 0.000 2.321 746 H HA -0.269 4.643 4.556 0.593 0.000 0.300 746 H C 2.296 177.674 175.328 0.083 0.000 1.087 746 H CA 2.245 58.234 56.048 -0.098 0.000 1.319 746 H CB -0.020 29.640 29.762 -0.170 0.000 1.379 746 H HN 0.381 nan 8.280 nan 0.000 0.501 747 Y N 1.295 121.571 120.300 -0.040 0.000 2.151 747 Y HA -0.233 4.679 4.550 0.603 0.000 0.284 747 Y C 2.356 178.254 175.900 -0.003 0.000 1.166 747 Y CA 1.642 59.721 58.100 -0.035 0.000 1.163 747 Y CB -0.581 37.693 38.460 -0.310 0.000 0.974 747 Y HN 0.126 nan 8.280 nan 0.000 0.511 748 L N -0.702 120.512 121.223 -0.015 0.000 2.072 748 L HA -0.169 4.528 4.340 0.595 0.000 0.205 748 L C 2.415 179.251 176.870 -0.058 0.000 1.079 748 L CA 1.633 56.429 54.840 -0.074 0.000 0.752 748 L CB -0.770 41.395 42.059 0.177 0.000 0.906 748 L HN 0.200 nan 8.230 nan 0.000 0.436 749 T N -1.131 113.439 114.554 0.027 0.000 2.746 749 T HA -0.252 4.454 4.350 0.595 0.000 0.267 749 T C 1.458 176.180 174.700 0.037 0.000 1.039 749 T CA 1.819 63.977 62.100 0.097 0.000 1.142 749 T CB -0.289 68.676 68.868 0.161 0.000 0.866 749 T HN 0.366 nan 8.240 nan 0.000 0.444 750 D N 0.667 121.040 120.400 -0.045 0.000 2.123 750 D HA -0.120 4.877 4.640 0.595 0.000 0.196 750 D C 2.237 178.400 176.300 -0.228 0.000 0.992 750 D CA 0.985 54.917 54.000 -0.113 0.000 0.833 750 D CB 0.093 40.799 40.800 -0.157 0.000 0.954 750 D HN 0.077 nan 8.370 nan 0.000 0.455 751 K N -0.224 119.971 120.400 -0.343 0.000 2.057 751 K HA -0.084 4.593 4.320 0.595 0.000 0.206 751 K C 2.096 178.620 176.600 -0.126 0.000 1.050 751 K CA 0.653 56.718 56.287 -0.369 0.000 0.935 751 K CB -0.317 31.834 32.500 -0.582 0.000 0.715 751 K HN 0.326 nan 8.250 nan 0.000 0.439 752 M N 0.537 120.118 119.600 -0.032 0.000 2.149 752 M HA -0.121 4.716 4.480 0.595 0.000 0.261 752 M C 2.175 178.548 176.300 0.120 0.000 1.064 752 M CA 1.448 56.805 55.300 0.095 0.000 1.102 752 M CB -0.758 31.932 32.600 0.150 0.000 1.369 752 M HN 0.067 nan 8.290 nan 0.000 0.408 753 L N -1.384 119.852 121.223 0.021 0.000 2.477 753 L HA -0.075 4.622 4.340 0.595 0.000 0.220 753 L C 1.986 178.833 176.870 -0.037 0.000 1.106 753 L CA 0.553 55.394 54.840 0.001 0.000 0.851 753 L CB -0.057 41.934 42.059 -0.113 0.000 0.994 753 L HN 0.260 nan 8.230 nan 0.000 0.462 754 K N -1.291 119.061 120.400 -0.080 0.000 2.436 754 K HA 0.147 4.824 4.320 0.595 0.000 0.198 754 K C 0.959 177.524 176.600 -0.059 0.000 1.174 754 K CA 0.078 56.313 56.287 -0.087 0.000 0.951 754 K CB 0.734 33.151 32.500 -0.139 0.000 1.040 754 K HN 0.016 nan 8.250 nan 0.000 0.536 755 Q N -0.042 119.724 119.800 -0.056 0.000 2.118 755 Q HA 0.272 4.969 4.340 0.595 0.000 0.219 755 Q C -0.417 175.609 176.000 0.043 0.000 0.794 755 Q CA 0.160 55.971 55.803 0.012 0.000 1.035 755 Q CB 1.175 29.910 28.738 -0.005 0.000 1.177 755 Q HN 0.134 nan 8.270 nan 0.000 0.478 756 M N 0.980 120.525 119.600 -0.092 0.000 2.238 756 M HA 0.336 5.173 4.480 0.595 0.000 0.350 756 M C -0.154 175.888 176.300 -0.429 0.000 1.138 756 M CA -0.148 54.947 55.300 -0.341 0.000 1.040 756 M CB 1.388 33.570 32.600 -0.696 0.000 1.639 756 M HN -0.260 nan 8.290 nan 0.000 0.451 757 T N 4.455 118.795 114.554 -0.358 0.000 2.832 757 T HA 0.501 5.208 4.350 0.595 0.000 0.313 757 T C -0.223 174.300 174.700 -0.294 0.000 1.035 757 T CA -0.240 61.724 62.100 -0.226 0.000 0.950 757 T CB -0.360 68.448 68.868 -0.099 0.000 0.984 757 T HN 0.220 nan 8.240 nan 0.000 0.486 758 F N 1.963 121.921 119.950 0.013 0.000 2.429 758 F HA 0.289 5.173 4.527 0.594 0.000 0.348 758 F C 1.800 177.604 175.800 0.006 0.000 1.109 758 F CA -0.612 57.394 58.000 0.010 0.000 1.232 758 F CB 0.846 39.850 39.000 0.007 0.000 1.157 758 F HN 0.408 nan 8.300 nan 0.000 0.564 759 K N 0.002 120.511 120.400 0.181 0.000 2.288 759 K HA -0.024 4.652 4.320 0.595 0.000 0.201 759 K C 0.648 177.305 176.600 0.096 0.000 1.048 759 K CA 1.077 57.424 56.287 0.100 0.000 0.956 759 K CB -0.143 32.401 32.500 0.072 0.000 0.746 759 K HN 0.772 nan 8.250 nan 0.000 0.461 760 T N -1.029 113.599 114.554 0.123 0.000 2.942 760 T HA 0.369 5.076 4.350 0.595 0.000 0.289 760 T C -0.377 174.364 174.700 0.068 0.000 1.044 760 T CA -1.192 60.951 62.100 0.071 0.000 1.023 760 T CB 2.103 70.995 68.868 0.041 0.000 1.123 760 T HN -0.279 nan 8.240 nan 0.000 0.512 761 K N 0.538 120.958 120.400 0.033 0.000 2.118 761 K HA 0.331 5.008 4.320 0.595 0.000 0.267 761 K C -0.232 176.359 176.600 -0.016 0.000 0.991 761 K CA -0.722 55.577 56.287 0.020 0.000 0.916 761 K CB 1.407 33.918 32.500 0.017 0.000 1.041 761 K HN 0.816 nan 8.250 nan 0.000 0.455 762 C N 4.898 124.180 119.300 -0.031 0.000 2.518 762 C HA 0.146 4.963 4.460 0.595 0.000 0.456 762 C C 0.634 175.603 174.990 -0.035 0.000 1.016 762 C CA -0.430 58.553 59.018 -0.058 0.000 1.210 762 C CB -2.476 25.218 27.740 -0.077 0.000 1.542 762 C HN 0.724 nan 8.230 nan 0.000 0.545 763 N N 1.528 120.211 118.700 -0.029 0.000 2.197 763 N HA 0.101 5.198 4.740 0.595 0.000 0.228 763 N C -0.099 175.401 175.510 -0.018 0.000 1.212 763 N CA -0.001 53.039 53.050 -0.018 0.000 0.883 763 N CB 0.126 38.608 38.487 -0.009 0.000 1.107 763 N HN 0.601 nan 8.380 nan 0.000 0.519 764 T N -3.662 110.878 114.554 -0.024 0.000 2.907 764 T HA 0.520 5.226 4.350 0.595 0.000 0.292 764 T C -2.281 172.404 174.700 -0.024 0.000 1.043 764 T CA -1.752 60.336 62.100 -0.021 0.000 1.003 764 T CB 2.793 71.648 68.868 -0.021 0.000 1.084 764 T HN -0.355 nan 8.240 nan 0.000 0.483 765 P HA -0.026 nan 4.420 nan 0.000 0.215 765 P C 1.697 178.984 177.300 -0.023 0.000 1.153 765 P CA 1.618 64.707 63.100 -0.019 0.000 0.853 765 P CB -0.236 31.456 31.700 -0.013 0.000 0.788 766 A N -1.173 121.634 122.820 -0.023 0.000 1.908 766 A HA -0.213 4.464 4.320 0.595 0.000 0.218 766 A C 2.237 179.798 177.584 -0.039 0.000 1.181 766 A CA 2.123 54.144 52.037 -0.026 0.000 0.627 766 A CB -1.410 17.577 19.000 -0.022 0.000 0.818 766 A HN 0.102 nan 8.150 nan 0.000 0.445 767 M N -0.356 119.216 119.600 -0.046 0.000 2.254 767 M HA 0.005 4.842 4.480 0.595 0.000 0.265 767 M C 1.784 178.041 176.300 -0.073 0.000 1.066 767 M CA 1.532 56.791 55.300 -0.069 0.000 1.123 767 M CB -0.361 32.192 32.600 -0.078 0.000 1.388 767 M HN 0.376 nan 8.290 nan 0.000 0.425 768 K N -0.908 119.460 120.400 -0.053 0.000 2.097 768 K HA -0.208 4.469 4.320 0.595 0.000 0.206 768 K C 2.042 178.617 176.600 -0.042 0.000 1.049 768 K CA 1.422 57.681 56.287 -0.046 0.000 0.933 768 K CB -0.212 32.269 32.500 -0.032 0.000 0.717 768 K HN 0.266 nan 8.250 nan 0.000 0.442 769 Q N 1.396 121.174 119.800 -0.037 0.000 2.079 769 Q HA -0.067 4.630 4.340 0.595 0.000 0.200 769 Q C 1.750 177.725 176.000 -0.041 0.000 0.974 769 Q CA 1.444 57.228 55.803 -0.032 0.000 0.840 769 Q CB -0.138 28.584 28.738 -0.025 0.000 0.898 769 Q HN 0.309 nan 8.270 nan 0.000 0.430 770 I N 0.241 120.778 120.570 -0.055 0.000 2.286 770 I HA -0.287 4.240 4.170 0.595 0.000 0.248 770 I C 2.421 178.493 176.117 -0.075 0.000 1.115 770 I CA 1.350 62.608 61.300 -0.069 0.000 1.392 770 I CB -0.343 37.608 38.000 -0.081 0.000 1.065 770 I HN 0.255 nan 8.210 nan 0.000 0.418 771 K N 1.111 121.463 120.400 -0.080 0.000 2.026 771 K HA -0.193 4.484 4.320 0.595 0.000 0.208 771 K C 2.332 178.910 176.600 -0.037 0.000 1.048 771 K CA 1.449 57.692 56.287 -0.073 0.000 0.929 771 K CB -0.014 32.440 32.500 -0.077 0.000 0.713 771 K HN 0.206 nan 8.250 nan 0.000 0.439 772 R N 0.224 120.707 120.500 -0.028 0.000 2.081 772 R HA -0.067 4.630 4.340 0.595 0.000 0.235 772 R C 2.263 178.568 176.300 0.009 0.000 1.131 772 R CA 1.077 57.173 56.100 -0.007 0.000 0.960 772 R CB -0.048 30.249 30.300 -0.006 0.000 0.856 772 R HN 0.035 nan 8.270 nan 0.000 0.436 773 K N 0.786 121.181 120.400 -0.009 0.000 2.103 773 K HA -0.109 4.568 4.320 0.595 0.000 0.207 773 K C 1.990 178.594 176.600 0.008 0.000 1.048 773 K CA 1.320 57.602 56.287 -0.009 0.000 0.930 773 K CB -0.261 32.203 32.500 -0.060 0.000 0.716 773 K HN 0.258 nan 8.250 nan 0.000 0.444 774 I N 0.869 121.436 120.570 -0.006 0.000 2.439 774 I HA -0.236 4.291 4.170 0.595 0.000 0.251 774 I C 2.324 178.523 176.117 0.135 0.000 1.139 774 I CA 0.880 62.208 61.300 0.047 0.000 1.438 774 I CB -0.164 37.845 38.000 0.014 0.000 1.085 774 I HN 0.175 nan 8.210 nan 0.000 0.427 775 Q N 0.662 120.508 119.800 0.078 0.000 2.079 775 Q HA -0.217 4.480 4.340 0.595 0.000 0.200 775 Q C 2.059 178.145 176.000 0.143 0.000 0.974 775 Q CA 1.431 57.282 55.803 0.080 0.000 0.840 775 Q CB -0.110 28.641 28.738 0.022 0.000 0.898 775 Q HN 0.505 nan 8.270 nan 0.000 0.430 776 E N 0.190 120.471 120.200 0.136 0.000 2.085 776 E HA -0.215 4.492 4.350 0.595 0.000 0.194 776 E C 1.690 178.451 176.600 0.268 0.000 0.994 776 E CA 1.018 57.523 56.400 0.175 0.000 0.801 776 E CB -0.187 29.606 29.700 0.154 0.000 0.743 776 E HN 0.217 nan 8.360 nan 0.000 0.453 777 F N 1.579 121.561 119.950 0.053 0.000 2.065 777 F HA -0.290 4.594 4.527 0.595 0.000 0.298 777 F C 2.406 178.220 175.800 0.023 0.000 1.112 777 F CA 1.994 59.925 58.000 -0.114 0.000 1.212 777 F CB -0.557 38.276 39.000 -0.278 0.000 0.975 777 F HN 0.161 nan 8.300 nan 0.000 0.476 778 H N 0.669 119.766 119.070 0.044 0.000 2.352 778 H HA -0.123 4.790 4.556 0.596 0.000 0.299 778 H C 2.240 177.631 175.328 0.104 0.000 1.097 778 H CA 1.968 58.037 56.048 0.036 0.000 1.311 778 H CB -0.094 29.673 29.762 0.009 0.000 1.377 778 H HN 0.266 nan 8.280 nan 0.000 0.504 779 R N -0.368 120.252 120.500 0.199 0.000 2.276 779 R HA -0.033 4.664 4.340 0.595 0.000 0.203 779 R C 1.682 178.026 176.300 0.075 0.000 1.017 779 R CA 1.366 57.548 56.100 0.137 0.000 1.010 779 R CB 0.279 30.662 30.300 0.139 0.000 0.900 779 R HN 0.494 nan 8.270 nan 0.000 0.469 780 T N -3.471 111.138 114.554 0.092 0.000 2.966 780 T HA 0.046 4.753 4.350 0.595 0.000 0.254 780 T C 1.809 176.641 174.700 0.221 0.000 0.961 780 T CA -0.215 61.992 62.100 0.179 0.000 0.915 780 T CB -0.000 69.060 68.868 0.320 0.000 1.186 780 T HN 0.099 nan 8.240 nan 0.000 0.505 781 M N 1.142 120.716 119.600 -0.043 0.000 2.279 781 M HA 0.211 5.048 4.480 0.595 0.000 0.264 781 M C 1.683 178.004 176.300 0.034 0.000 1.062 781 M CA 1.444 56.622 55.300 -0.203 0.000 1.099 781 M CB -1.061 31.023 32.600 -0.860 0.000 1.394 781 M HN 0.116 nan 8.290 nan 0.000 0.426 782 L N 1.048 122.225 121.223 -0.076 0.000 2.551 782 L HA -0.047 4.650 4.340 0.595 0.000 0.228 782 L C 1.149 178.148 176.870 0.214 0.000 1.153 782 L CA 0.304 55.147 54.840 0.004 0.000 0.851 782 L CB -0.780 41.153 42.059 -0.209 0.000 0.959 782 L HN 0.447 nan 8.230 nan 0.000 0.451 783 N N -0.336 118.490 118.700 0.210 0.000 2.313 783 N HA 0.156 5.253 4.740 0.595 0.000 0.207 783 N C -0.323 175.180 175.510 -0.012 0.000 1.141 783 N CA 0.255 53.352 53.050 0.079 0.000 0.830 783 N CB 0.297 38.769 38.487 -0.024 0.000 1.008 783 N HN 0.147 nan 8.380 nan 0.000 0.481 784 F N -0.396 119.621 119.950 0.112 0.000 2.575 784 F HA 0.233 5.116 4.527 0.593 0.000 0.330 784 F C 1.619 177.531 175.800 0.186 0.000 1.056 784 F CA -0.946 57.131 58.000 0.128 0.000 0.964 784 F CB 1.459 40.551 39.000 0.153 0.000 1.258 784 F HN -0.127 nan 8.300 nan 0.000 0.484 785 S N -1.046 114.838 115.700 0.307 0.000 2.524 785 S HA 0.306 5.133 4.470 0.595 0.000 0.215 785 S C 0.005 174.746 174.600 0.235 0.000 0.986 785 S CA 0.328 58.652 58.200 0.207 0.000 0.911 785 S CB -0.304 62.940 63.200 0.073 0.000 0.805 785 S HN 0.679 nan 8.310 nan 0.000 0.501 786 S N -1.052 114.800 115.700 0.253 0.000 2.627 786 S HA 0.716 5.543 4.470 0.595 0.000 0.268 786 S C 0.551 175.271 174.600 0.199 0.000 1.130 786 S CA -0.449 57.865 58.200 0.189 0.000 0.819 786 S CB 0.658 63.950 63.200 0.154 0.000 1.100 786 S HN 0.475 nan 8.310 nan 0.000 0.465 787 A N 1.168 124.095 122.820 0.178 0.000 1.930 787 A HA 0.097 4.774 4.320 0.595 0.000 0.217 787 A C 2.020 179.699 177.584 0.157 0.000 1.175 787 A CA 2.319 54.455 52.037 0.165 0.000 0.627 787 A CB -1.713 17.387 19.000 0.166 0.000 0.815 787 A HN 0.957 nan 8.150 nan 0.000 0.443 788 T N -0.026 114.629 114.554 0.168 0.000 2.720 788 T HA -0.172 4.535 4.350 0.595 0.000 0.268 788 T C 1.731 176.544 174.700 0.189 0.000 1.037 788 T CA 1.766 63.962 62.100 0.160 0.000 1.144 788 T CB -0.397 68.571 68.868 0.167 0.000 0.864 788 T HN 0.616 nan 8.240 nan 0.000 0.444 789 D N 0.761 121.297 120.400 0.227 0.000 2.097 789 D HA -0.030 4.967 4.640 0.595 0.000 0.195 789 D C 2.085 178.614 176.300 0.382 0.000 0.989 789 D CA 0.874 55.057 54.000 0.305 0.000 0.827 789 D CB -0.384 40.620 40.800 0.341 0.000 0.966 789 D HN 0.286 nan 8.370 nan 0.000 0.456 790 L N -0.212 121.188 121.223 0.294 0.000 2.017 790 L HA -0.149 4.548 4.340 0.595 0.000 0.208 790 L C 2.520 179.598 176.870 0.347 0.000 1.073 790 L CA 0.725 55.648 54.840 0.137 0.000 0.745 790 L CB -0.370 41.764 42.059 0.125 0.000 0.894 790 L HN 0.176 nan 8.230 nan 0.000 0.432 791 L N -0.990 120.391 121.223 0.263 0.000 2.093 791 L HA -0.204 4.493 4.340 0.595 0.000 0.208 791 L C 2.376 179.384 176.870 0.230 0.000 1.085 791 L CA 1.695 56.605 54.840 0.117 0.000 0.755 791 L CB -0.308 41.697 42.059 -0.090 0.000 0.904 791 L HN 0.260 nan 8.230 nan 0.000 0.435 792 C N -0.887 118.551 119.300 0.229 0.000 2.485 792 C HA 0.041 4.858 4.460 0.595 0.000 0.277 792 C C 2.434 177.568 174.990 0.240 0.000 1.376 792 C CA 0.125 59.274 59.018 0.219 0.000 1.759 792 C CB -0.493 27.361 27.740 0.189 0.000 1.970 792 C HN 0.601 nan 8.230 nan 0.000 0.509 793 Q N -1.179 118.802 119.800 0.302 0.000 2.391 793 Q HA 0.164 4.861 4.340 0.595 0.000 0.243 793 Q C 0.675 176.861 176.000 0.310 0.000 0.874 793 Q CA 0.305 56.300 55.803 0.320 0.000 0.950 793 Q CB -0.473 28.520 28.738 0.425 0.000 1.103 793 Q HN 0.682 nan 8.270 nan 0.000 0.544 794 H N 1.986 121.157 119.070 0.169 0.000 2.848 794 H HA 0.031 4.945 4.556 0.595 0.000 0.341 794 H C 1.194 176.479 175.328 -0.073 0.000 1.060 794 H CA 0.830 56.855 56.048 -0.039 0.000 1.444 794 H CB 1.173 30.737 29.762 -0.329 0.000 1.446 794 H HN 0.154 nan 8.280 nan 0.000 0.583 795 S N 4.535 120.127 115.700 -0.180 0.000 2.419 795 S HA -0.208 4.619 4.470 0.595 0.000 0.235 795 S C 2.140 176.701 174.600 -0.065 0.000 1.019 795 S CA 1.070 59.226 58.200 -0.072 0.000 0.982 795 S CB -0.228 62.907 63.200 -0.107 0.000 0.789 795 S HN 0.586 nan 8.310 nan 0.000 0.490 796 L N 0.665 121.849 121.223 -0.065 0.000 2.081 796 L HA 0.067 4.764 4.340 0.595 0.000 0.212 796 L C 1.346 177.896 176.870 -0.533 0.000 1.080 796 L CA 1.674 56.220 54.840 -0.489 0.000 0.754 796 L CB -0.920 40.455 42.059 -1.141 0.000 0.893 796 L HN 0.355 nan 8.230 nan 0.000 0.433 797 F N -0.478 119.370 119.950 -0.172 0.000 2.693 797 F HA 0.258 5.142 4.527 0.594 0.000 0.303 797 F C 1.215 176.982 175.800 -0.055 0.000 1.097 797 F CA -0.500 57.347 58.000 -0.255 0.000 1.330 797 F CB -0.755 38.006 39.000 -0.399 0.000 1.067 797 F HN -0.030 nan 8.300 nan 0.000 0.565 798 K N 0.000 120.456 120.400 0.093 0.000 2.780 798 K HA 0.000 4.677 4.320 0.595 0.000 0.191 798 K CA 0.000 56.342 56.287 0.092 0.000 0.838 798 K CB 0.000 32.538 32.500 0.064 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543