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 2gef_1_A DATA FIRST_RESID 559 DATA SEQUENCE DLPISLLQTL AYKQPLGRNS RIVHFTDGAL FPVVAFGDNH STSELYIAVR DATA SEQUENCE GDHRDLXSPD VRDSYALTGD DHKVWGATHX XXXXXXXXXX XXKFNVKTRT DATA SEQUENCE DLTILPVADV FWRADGSADV DVVWNDXPAV AGQSSSIALA LASSLPFVPK DATA SEQUENCE AAYTGCLSGT NVQPVQFGNL KARAAHKIGL PLVGXTQDGG EDTRICTLDD DATA SEQUENCE AADHAFDSXE S 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 559 D HA 0.000 nan 4.640 nan 0.000 0.175 559 D C 0.000 176.286 176.300 -0.023 0.000 2.045 559 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 559 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 560 L N -0.626 120.583 121.223 -0.024 0.000 2.298 560 L HA 0.747 5.084 4.340 -0.004 0.000 0.268 560 L C -2.154 174.697 176.870 -0.032 0.000 1.010 560 L CA -1.453 53.370 54.840 -0.028 0.000 0.812 560 L CB -0.013 42.030 42.059 -0.027 0.000 1.331 560 L HN 0.195 nan 8.230 nan 0.000 0.450 561 P HA 0.293 nan 4.420 nan 0.000 0.269 561 P C -0.853 176.423 177.300 -0.040 0.000 1.215 561 P CA 0.093 63.166 63.100 -0.044 0.000 0.780 561 P CB 1.089 32.754 31.700 -0.057 0.000 0.898 562 I N 0.822 121.368 120.570 -0.039 0.000 2.359 562 I HA 0.122 4.290 4.170 -0.004 0.000 0.294 562 I C 0.810 176.903 176.117 -0.041 0.000 0.987 562 I CA -0.567 60.712 61.300 -0.034 0.000 1.225 562 I CB 1.565 39.548 38.000 -0.028 0.000 1.366 562 I HN 0.335 nan 8.210 nan 0.000 0.466 563 S N 7.885 123.561 115.700 -0.039 0.000 2.465 563 S HA 0.614 5.082 4.470 -0.004 0.000 0.279 563 S C -0.634 173.945 174.600 -0.034 0.000 1.201 563 S CA -0.663 57.511 58.200 -0.043 0.000 1.053 563 S CB 0.134 63.308 63.200 -0.043 0.000 0.953 563 S HN 0.421 nan 8.310 nan 0.000 0.488 564 L N 3.139 124.341 121.223 -0.036 0.000 2.341 564 L HA 0.721 5.059 4.340 -0.004 0.000 0.267 564 L C -0.801 176.058 176.870 -0.018 0.000 1.009 564 L CA -1.066 53.760 54.840 -0.024 0.000 0.819 564 L CB 1.115 43.161 42.059 -0.021 0.000 1.323 564 L HN 0.507 nan 8.230 nan 0.000 0.425 565 L N 1.905 123.123 121.223 -0.007 0.000 2.312 565 L HA 0.605 4.943 4.340 -0.004 0.000 0.281 565 L C -0.449 176.428 176.870 0.010 0.000 1.070 565 L CA -0.171 54.670 54.840 0.003 0.000 0.805 565 L CB 1.560 43.623 42.059 0.006 0.000 1.174 565 L HN 0.765 nan 8.230 nan 0.000 0.434 566 Q N 2.049 121.863 119.800 0.023 0.000 2.275 566 Q HA 0.290 4.627 4.340 -0.004 0.000 0.266 566 Q C -0.980 175.049 176.000 0.049 0.000 1.002 566 Q CA -0.420 55.401 55.803 0.031 0.000 0.761 566 Q CB 1.936 30.690 28.738 0.028 0.000 1.255 566 Q HN 0.547 nan 8.270 nan 0.000 0.446 567 T N 4.403 118.985 114.554 0.047 0.000 2.888 567 T HA 0.381 4.729 4.350 -0.004 0.000 0.301 567 T C -0.328 174.417 174.700 0.075 0.000 1.001 567 T CA 0.096 62.231 62.100 0.060 0.000 1.147 567 T CB 0.097 68.996 68.868 0.050 0.000 0.931 567 T HN 0.466 nan 8.240 nan 0.000 0.541 568 L N 2.241 123.523 121.223 0.099 0.000 2.386 568 L HA 0.637 4.974 4.340 -0.004 0.000 0.271 568 L C 0.078 177.030 176.870 0.136 0.000 0.993 568 L CA -1.301 53.616 54.840 0.128 0.000 0.819 568 L CB 1.776 43.929 42.059 0.158 0.000 1.294 568 L HN 0.643 nan 8.230 nan 0.000 0.414 569 A N 3.152 126.055 122.820 0.137 0.000 2.316 569 A HA 0.348 4.665 4.320 -0.004 0.000 0.311 569 A C -1.081 176.609 177.584 0.177 0.000 1.339 569 A CA -0.176 51.944 52.037 0.138 0.000 0.960 569 A CB -0.112 18.957 19.000 0.115 0.000 1.152 569 A HN 0.546 nan 8.150 nan 0.000 0.547 570 Y N 3.029 123.362 120.300 0.055 0.000 2.328 570 Y HA 0.591 5.138 4.550 -0.004 0.000 0.337 570 Y C -0.236 175.698 175.900 0.057 0.000 1.008 570 Y CA -0.663 57.453 58.100 0.027 0.000 1.129 570 Y CB 0.921 39.384 38.460 0.005 0.000 1.185 570 Y HN 0.584 nan 8.280 nan 0.000 0.476 571 K N 5.105 125.415 120.400 -0.149 0.000 2.340 571 K HA 0.349 4.666 4.320 -0.004 0.000 0.244 571 K C -0.963 175.511 176.600 -0.210 0.000 0.973 571 K CA -1.262 54.890 56.287 -0.225 0.000 0.828 571 K CB 1.958 34.550 32.500 0.152 0.000 1.226 571 K HN 0.658 nan 8.250 nan 0.000 0.437 572 Q N 0.997 120.681 119.800 -0.192 0.000 2.235 572 Q HA 0.346 4.684 4.340 -0.004 0.000 0.250 572 Q C -2.527 173.493 176.000 0.033 0.000 0.909 572 Q CA -2.363 53.426 55.803 -0.023 0.000 0.910 572 Q CB 0.130 28.850 28.738 -0.030 0.000 1.223 572 Q HN 0.229 nan 8.270 nan 0.000 0.432 573 P HA -0.042 nan 4.420 nan 0.000 0.262 573 P C -0.490 176.837 177.300 0.044 0.000 1.182 573 P CA -0.206 62.933 63.100 0.065 0.000 0.761 573 P CB 0.197 31.935 31.700 0.063 0.000 0.795 574 L N 3.632 124.880 121.223 0.043 0.000 2.418 574 L HA 0.464 4.802 4.340 -0.004 0.000 0.274 574 L C 0.468 177.362 176.870 0.040 0.000 1.135 574 L CA 0.387 55.245 54.840 0.030 0.000 0.870 574 L CB -0.131 41.942 42.059 0.023 0.000 1.154 574 L HN 0.392 nan 8.230 nan 0.000 0.462 575 G N 5.603 114.422 108.800 0.030 0.000 2.377 575 G HA2 0.576 4.534 3.960 -0.004 0.000 0.299 575 G HA3 0.576 4.534 3.960 -0.004 0.000 0.299 575 G C -0.875 174.041 174.900 0.027 0.000 1.150 575 G CA -0.779 44.341 45.100 0.034 0.000 0.847 575 G HN 0.998 nan 8.290 nan 0.000 0.501 576 R N 0.899 121.425 120.500 0.044 0.000 2.905 576 R HA 0.500 4.838 4.340 -0.004 0.000 0.260 576 R C 0.021 176.251 176.300 -0.117 0.000 1.086 576 R CA -0.662 55.434 56.100 -0.008 0.000 0.978 576 R CB 0.719 31.039 30.300 0.033 0.000 1.215 576 R HN 0.461 nan 8.270 nan 0.000 0.480 577 N N 0.413 118.959 118.700 -0.257 0.000 2.705 577 N HA -0.193 4.545 4.740 -0.004 0.000 0.255 577 N C -1.317 173.985 175.510 -0.346 0.000 1.008 577 N CA 1.103 53.860 53.050 -0.489 0.000 0.742 577 N CB -0.998 36.786 38.487 -1.171 0.000 0.906 577 N HN 0.630 nan 8.380 nan 0.000 0.541 578 S N 0.616 116.210 115.700 -0.177 0.000 2.509 578 S HA 0.151 4.618 4.470 -0.004 0.000 0.287 578 S C 0.161 174.712 174.600 -0.083 0.000 1.248 578 S CA -0.254 57.888 58.200 -0.096 0.000 1.089 578 S CB 0.050 63.221 63.200 -0.049 0.000 0.900 578 S HN 0.362 nan 8.310 nan 0.000 0.496 579 R N 4.224 124.694 120.500 -0.049 0.000 2.439 579 R HA 0.449 4.787 4.340 -0.004 0.000 0.310 579 R C -1.003 175.298 176.300 0.002 0.000 0.955 579 R CA -1.066 55.016 56.100 -0.031 0.000 0.853 579 R CB 0.539 30.817 30.300 -0.037 0.000 1.171 579 R HN 0.343 nan 8.270 nan 0.000 0.449 580 I N 3.422 123.996 120.570 0.007 0.000 2.662 580 I HA 0.011 4.179 4.170 -0.004 0.000 0.285 580 I C 0.604 176.705 176.117 -0.026 0.000 1.161 580 I CA -0.395 60.921 61.300 0.027 0.000 1.415 580 I CB 0.291 38.310 38.000 0.032 0.000 1.385 580 I HN 0.501 nan 8.210 nan 0.000 0.552 581 V N 7.099 126.972 119.914 -0.068 0.000 2.914 581 V HA 0.519 4.636 4.120 -0.004 0.000 0.314 581 V C -0.937 174.981 176.094 -0.292 0.000 1.084 581 V CA -0.761 61.400 62.300 -0.232 0.000 0.963 581 V CB 2.142 33.719 31.823 -0.410 0.000 1.025 581 V HN 0.847 nan 8.190 nan 0.000 0.432 582 H N 4.903 123.735 119.070 -0.396 0.000 2.552 582 H HA 0.613 5.166 4.556 -0.004 0.000 0.311 582 H C -1.543 173.534 175.328 -0.417 0.000 1.071 582 H CA -0.609 55.279 56.048 -0.266 0.000 1.307 582 H CB 0.884 30.567 29.762 -0.132 0.000 1.416 582 H HN 0.600 nan 8.280 nan 0.000 0.464 583 F N 2.899 122.511 119.950 -0.564 0.000 2.482 583 F HA 0.181 4.705 4.527 -0.005 0.000 0.331 583 F C 1.315 176.805 175.800 -0.516 0.000 1.115 583 F CA -0.559 57.183 58.000 -0.430 0.000 0.955 583 F CB 2.257 41.104 39.000 -0.255 0.000 1.136 583 F HN 0.683 nan 8.300 nan 0.000 0.452 584 T N -2.096 112.374 114.554 -0.140 0.000 3.129 584 T HA 0.197 4.545 4.350 -0.004 0.000 0.251 584 T C -0.445 174.304 174.700 0.083 0.000 1.117 584 T CA 0.322 62.411 62.100 -0.018 0.000 1.034 584 T CB -0.783 68.114 68.868 0.048 0.000 0.968 584 T HN 0.668 nan 8.240 nan 0.000 0.526 585 D N -1.805 118.637 120.400 0.071 0.000 2.694 585 D HA 0.582 5.220 4.640 -0.004 0.000 0.260 585 D C -0.314 175.941 176.300 -0.075 0.000 1.250 585 D CA -0.544 53.466 54.000 0.017 0.000 0.763 585 D CB 0.853 41.654 40.800 0.001 0.000 1.311 585 D HN 0.383 nan 8.370 nan 0.000 0.420 586 G N -1.141 107.597 108.800 -0.103 0.000 2.333 586 G HA2 0.612 4.570 3.960 -0.004 0.000 0.330 586 G HA3 0.612 4.570 3.960 -0.004 0.000 0.330 586 G C -1.794 173.087 174.900 -0.032 0.000 1.465 586 G CA -0.344 44.663 45.100 -0.155 0.000 0.996 586 G HN 1.230 nan 8.290 nan 0.000 0.655 587 A N 0.070 122.914 122.820 0.039 0.000 2.449 587 A HA 0.868 5.186 4.320 -0.004 0.000 0.302 587 A C -0.431 177.325 177.584 0.288 0.000 1.048 587 A CA -0.633 51.514 52.037 0.183 0.000 0.708 587 A CB 1.346 20.439 19.000 0.154 0.000 1.274 587 A HN 1.207 nan 8.150 nan 0.000 0.410 588 L N 2.013 123.432 121.223 0.328 0.000 2.350 588 L HA 0.742 5.080 4.340 -0.004 0.000 0.275 588 L C -0.395 176.727 176.870 0.420 0.000 1.099 588 L CA -0.243 54.758 54.840 0.268 0.000 0.808 588 L CB 0.748 42.901 42.059 0.156 0.000 1.149 588 L HN 0.776 nan 8.230 nan 0.000 0.442 589 F N 1.380 121.408 119.950 0.130 0.000 2.645 589 F HA 0.770 5.294 4.527 -0.004 0.000 0.310 589 F C -2.967 172.875 175.800 0.071 0.000 1.102 589 F CA -2.463 55.602 58.000 0.108 0.000 0.952 589 F CB 1.396 40.461 39.000 0.108 0.000 1.326 589 F HN 0.135 nan 8.300 nan 0.000 0.456 590 P HA 0.374 nan 4.420 nan 0.000 0.288 590 P C -1.330 175.989 177.300 0.032 0.000 1.267 590 P CA -0.465 62.648 63.100 0.022 0.000 0.815 590 P CB 2.506 34.216 31.700 0.016 0.000 0.989 591 V N 3.980 123.838 119.914 -0.093 0.000 2.443 591 V HA 0.301 4.418 4.120 -0.004 0.000 0.293 591 V C 0.472 176.462 176.094 -0.173 0.000 1.021 591 V CA -0.740 61.462 62.300 -0.162 0.000 0.848 591 V CB 1.821 33.380 31.823 -0.440 0.000 0.998 591 V HN 0.494 nan 8.190 nan 0.000 0.424 592 V N 2.421 122.207 119.914 -0.214 0.000 2.667 592 V HA 1.080 5.198 4.120 -0.004 0.000 0.308 592 V C -0.106 175.627 176.094 -0.602 0.000 1.048 592 V CA -0.520 61.527 62.300 -0.421 0.000 0.928 592 V CB 1.705 33.259 31.823 -0.448 0.000 1.004 592 V HN 1.187 nan 8.190 nan 0.000 0.444 593 A N 3.326 125.632 122.820 -0.857 0.000 2.572 593 A HA 0.929 5.246 4.320 -0.004 0.000 0.295 593 A C -1.444 175.469 177.584 -1.118 0.000 1.072 593 A CA -0.568 50.985 52.037 -0.806 0.000 0.691 593 A CB 1.622 20.402 19.000 -0.368 0.000 1.291 593 A HN 0.959 nan 8.150 nan 0.000 0.404 594 F N 0.875 120.710 119.950 -0.192 0.000 2.493 594 F HA 0.674 5.199 4.527 -0.004 0.000 0.329 594 F C 0.837 176.582 175.800 -0.092 0.000 1.126 594 F CA -0.258 57.643 58.000 -0.165 0.000 0.937 594 F CB 2.397 41.295 39.000 -0.171 0.000 1.146 594 F HN 0.815 nan 8.300 nan 0.000 0.442 595 G N 0.747 109.590 108.800 0.071 0.000 3.016 595 G HA2 0.433 4.391 3.960 -0.004 0.000 0.270 595 G HA3 0.433 4.391 3.960 -0.004 0.000 0.270 595 G C -1.196 173.779 174.900 0.125 0.000 1.352 595 G CA -0.876 44.290 45.100 0.110 0.000 1.060 595 G HN 0.414 nan 8.290 nan 0.000 0.538 596 D N 0.293 120.755 120.400 0.105 0.000 2.423 596 D HA 0.101 4.738 4.640 -0.004 0.000 0.238 596 D C 1.155 177.525 176.300 0.117 0.000 1.142 596 D CA 0.515 54.567 54.000 0.088 0.000 0.884 596 D CB 1.277 42.115 40.800 0.063 0.000 1.199 596 D HN 0.629 nan 8.370 nan 0.000 0.438 597 N N 0.355 119.119 118.700 0.106 0.000 2.453 597 N HA -0.228 4.509 4.740 -0.004 0.000 0.219 597 N C -0.462 175.168 175.510 0.200 0.000 0.246 597 N CA 1.282 54.405 53.050 0.121 0.000 4.177 597 N CB -0.930 37.613 38.487 0.094 0.000 0.855 597 N HN 0.749 nan 8.380 nan 0.000 0.225 598 H N 0.351 119.447 119.070 0.043 0.000 3.016 598 H HA 0.769 5.323 4.556 -0.004 0.000 0.362 598 H C -1.389 173.972 175.328 0.055 0.000 1.233 598 H CA 0.262 56.338 56.048 0.048 0.000 1.124 598 H CB 1.166 30.940 29.762 0.020 0.000 1.850 598 H HN 0.199 nan 8.280 nan 0.000 0.549 599 S N 0.770 116.365 115.700 -0.175 0.000 2.621 599 S HA 0.649 5.116 4.470 -0.004 0.000 0.302 599 S C -0.229 174.178 174.600 -0.322 0.000 1.093 599 S CA -0.362 57.670 58.200 -0.280 0.000 1.017 599 S CB 1.582 64.757 63.200 -0.043 0.000 1.077 599 S HN 0.933 nan 8.310 nan 0.000 0.517 600 T N -1.426 112.902 114.554 -0.377 0.000 2.907 600 T HA 0.795 5.143 4.350 -0.004 0.000 0.292 600 T C -0.660 173.935 174.700 -0.175 0.000 1.043 600 T CA -0.808 61.189 62.100 -0.171 0.000 1.003 600 T CB 1.718 70.467 68.868 -0.198 0.000 1.084 600 T HN 0.426 nan 8.240 nan 0.000 0.483 601 S N 0.524 116.215 115.700 -0.014 0.000 2.572 601 S HA 0.628 5.096 4.470 -0.004 0.000 0.274 601 S C -1.568 173.043 174.600 0.018 0.000 1.150 601 S CA -0.571 57.563 58.200 -0.111 0.000 0.944 601 S CB 1.493 64.503 63.200 -0.318 0.000 1.071 601 S HN 0.897 nan 8.310 nan 0.000 0.479 602 E N 2.528 122.728 120.200 -0.001 0.000 2.413 602 E HA 0.518 4.865 4.350 -0.004 0.000 0.277 602 E C -1.335 175.282 176.600 0.028 0.000 0.958 602 E CA -0.719 55.712 56.400 0.051 0.000 0.779 602 E CB 1.452 31.233 29.700 0.135 0.000 1.278 602 E HN 0.592 nan 8.360 nan 0.000 0.456 603 L N 2.475 123.703 121.223 0.007 0.000 2.357 603 L HA 0.469 4.806 4.340 -0.004 0.000 0.273 603 L C -0.892 175.955 176.870 -0.038 0.000 1.080 603 L CA -0.513 54.295 54.840 -0.052 0.000 0.803 603 L CB 0.370 42.390 42.059 -0.064 0.000 1.174 603 L HN 0.486 nan 8.230 nan 0.000 0.443 604 Y N 1.647 121.599 120.300 -0.580 0.000 2.570 604 Y HA 0.542 5.090 4.550 -0.004 0.000 0.345 604 Y C -0.295 175.237 175.900 -0.613 0.000 1.014 604 Y CA -0.962 56.755 58.100 -0.639 0.000 1.063 604 Y CB 2.087 39.993 38.460 -0.923 0.000 1.272 604 Y HN 0.312 nan 8.280 nan 0.000 0.477 605 I N 1.943 122.415 120.570 -0.163 0.000 2.389 605 I HA 0.711 4.879 4.170 -0.004 0.000 0.288 605 I C -0.807 175.377 176.117 0.111 0.000 0.999 605 I CA -0.714 60.554 61.300 -0.054 0.000 1.129 605 I CB 0.847 38.716 38.000 -0.219 0.000 1.288 605 I HN 0.745 nan 8.210 nan 0.000 0.444 606 A N 7.376 130.385 122.820 0.315 0.000 2.328 606 A HA 0.682 5.000 4.320 -0.004 0.000 0.284 606 A C -0.906 176.661 177.584 -0.028 0.000 1.160 606 A CA -0.321 51.846 52.037 0.217 0.000 0.818 606 A CB 0.774 19.885 19.000 0.185 0.000 1.087 606 A HN 0.492 nan 8.150 nan 0.000 0.504 607 V N 3.536 123.404 119.914 -0.078 0.000 2.656 607 V HA 0.444 4.562 4.120 -0.004 0.000 0.307 607 V C 0.255 176.378 176.094 0.048 0.000 1.051 607 V CA -0.977 61.227 62.300 -0.161 0.000 0.893 607 V CB 1.789 33.282 31.823 -0.550 0.000 0.999 607 V HN 1.100 nan 8.190 nan 0.000 0.426 608 R N 2.861 123.397 120.500 0.060 0.000 2.590 608 R HA 0.647 4.985 4.340 -0.004 0.000 0.274 608 R C 0.477 176.928 176.300 0.252 0.000 1.061 608 R CA 0.635 56.802 56.100 0.112 0.000 1.081 608 R CB 0.254 30.569 30.300 0.024 0.000 0.984 608 R HN 1.473 nan 8.270 nan 0.000 0.448 609 G N 1.579 110.477 108.800 0.163 0.000 2.610 609 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.304 609 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.304 609 G C -1.596 173.346 174.900 0.070 0.000 1.309 609 G CA -0.193 44.949 45.100 0.069 0.000 0.906 609 G HN 1.003 nan 8.290 nan 0.000 0.521 610 D N -0.628 119.708 120.400 -0.106 0.000 2.329 610 D HA 0.472 5.109 4.640 -0.004 0.000 0.232 610 D C 0.250 176.323 176.300 -0.380 0.000 1.088 610 D CA -0.614 53.316 54.000 -0.116 0.000 0.835 610 D CB 0.303 41.050 40.800 -0.087 0.000 1.078 610 D HN 0.573 nan 8.370 nan 0.000 0.495 611 H N 2.894 121.981 119.070 0.028 0.000 2.492 611 H HA 0.232 4.786 4.556 -0.003 0.000 0.264 611 H C 1.112 176.442 175.328 0.003 0.000 1.150 611 H CA -0.325 55.755 56.048 0.053 0.000 0.962 611 H CB 0.532 30.389 29.762 0.159 0.000 1.766 611 H HN 0.383 nan 8.280 nan 0.000 0.589 612 R N 1.059 121.511 120.500 -0.080 0.000 2.153 612 R HA -0.161 4.176 4.340 -0.004 0.000 0.252 612 R C 1.604 177.870 176.300 -0.058 0.000 1.158 612 R CA 1.993 57.995 56.100 -0.164 0.000 0.975 612 R CB -0.072 29.985 30.300 -0.406 0.000 0.871 612 R HN 0.480 nan 8.270 nan 0.000 0.450 613 D N 0.130 120.517 120.400 -0.021 0.000 2.351 613 D HA -0.138 4.500 4.640 -0.004 0.000 0.216 613 D C 0.886 177.249 176.300 0.105 0.000 0.968 613 D CA 0.846 54.864 54.000 0.030 0.000 0.899 613 D CB 0.012 40.831 40.800 0.032 0.000 0.907 613 D HN 0.241 nan 8.370 nan 0.000 0.514 617 P HA 0.030 nan 4.420 nan 0.000 0.220 617 P C 0.531 177.733 177.300 -0.162 0.000 1.148 617 P CA 0.900 63.866 63.100 -0.224 0.000 0.803 617 P CB 0.044 31.665 31.700 -0.131 0.000 0.782 618 D N -1.349 118.936 120.400 -0.191 0.000 2.312 618 D HA -0.041 4.596 4.640 -0.004 0.000 0.211 618 D C 1.570 177.824 176.300 -0.076 0.000 0.964 618 D CA 0.799 54.735 54.000 -0.106 0.000 0.877 618 D CB 0.063 40.803 40.800 -0.100 0.000 0.924 618 D HN 0.071 nan 8.370 nan 0.000 0.515 619 V N 0.097 119.951 119.914 -0.100 0.000 3.612 619 V HA 0.055 4.172 4.120 -0.004 0.000 0.268 619 V C 2.097 178.208 176.094 0.029 0.000 1.365 619 V CA -0.078 62.209 62.300 -0.021 0.000 1.044 619 V CB 0.327 32.148 31.823 -0.003 0.000 0.820 619 V HN 0.024 nan 8.190 nan 0.000 0.444 620 R N 0.974 121.461 120.500 -0.022 0.000 2.153 620 R HA -0.225 4.113 4.340 -0.004 0.000 0.252 620 R C 1.381 177.736 176.300 0.092 0.000 1.158 620 R CA 1.968 58.065 56.100 -0.006 0.000 0.975 620 R CB -0.382 29.863 30.300 -0.092 0.000 0.871 620 R HN 0.544 nan 8.270 nan 0.000 0.450 621 D N -0.014 120.450 120.400 0.107 0.000 2.349 621 D HA 0.005 4.643 4.640 -0.004 0.000 0.224 621 D C 0.419 176.864 176.300 0.241 0.000 1.029 621 D CA 0.367 54.480 54.000 0.189 0.000 0.879 621 D CB 0.205 41.066 40.800 0.102 0.000 0.906 621 D HN -0.035 nan 8.370 nan 0.000 0.528 622 S N 0.118 115.940 115.700 0.202 0.000 2.537 622 S HA 0.402 4.870 4.470 -0.004 0.000 0.275 622 S C -0.870 173.841 174.600 0.184 0.000 1.272 622 S CA -0.653 57.603 58.200 0.093 0.000 1.050 622 S CB 0.236 63.476 63.200 0.066 0.000 0.961 622 S HN 0.211 nan 8.310 nan 0.000 0.496 623 Y N 0.686 121.007 120.300 0.035 0.000 2.624 623 Y HA 0.776 5.324 4.550 -0.004 0.000 0.334 623 Y C -0.788 175.030 175.900 -0.136 0.000 1.155 623 Y CA -1.451 56.574 58.100 -0.124 0.000 1.046 623 Y CB 0.581 38.766 38.460 -0.459 0.000 1.316 623 Y HN 0.650 nan 8.280 nan 0.000 0.457 624 A N 2.940 125.757 122.820 -0.004 0.000 2.320 624 A HA 0.808 5.126 4.320 -0.004 0.000 0.334 624 A C -1.170 176.400 177.584 -0.023 0.000 1.147 624 A CA -1.079 50.948 52.037 -0.017 0.000 0.820 624 A CB 0.911 19.896 19.000 -0.025 0.000 1.218 624 A HN 0.814 nan 8.150 nan 0.000 0.482 625 L N 1.664 122.911 121.223 0.041 0.000 2.326 625 L HA 0.391 4.729 4.340 -0.004 0.000 0.278 625 L C 1.255 178.090 176.870 -0.058 0.000 1.092 625 L CA -0.541 54.288 54.840 -0.019 0.000 0.810 625 L CB 1.330 43.405 42.059 0.026 0.000 1.153 625 L HN 0.958 nan 8.230 nan 0.000 0.439 626 T N -0.978 113.511 114.554 -0.109 0.000 2.754 626 T HA 0.192 4.539 4.350 -0.004 0.000 0.286 626 T C 1.264 175.987 174.700 0.038 0.000 0.997 626 T CA -0.129 61.946 62.100 -0.041 0.000 0.982 626 T CB 1.337 70.175 68.868 -0.051 0.000 1.027 626 T HN 0.693 nan 8.240 nan 0.000 0.529 627 G N 0.118 108.957 108.800 0.064 0.000 2.598 627 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.215 627 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.215 627 G C 0.684 175.603 174.900 0.031 0.000 1.131 627 G CA 0.511 45.642 45.100 0.051 0.000 0.785 627 G HN 0.907 nan 8.290 nan 0.000 0.539 628 D N -0.600 119.827 120.400 0.044 0.000 2.525 628 D HA 0.149 4.787 4.640 -0.004 0.000 0.229 628 D C 0.139 176.421 176.300 -0.031 0.000 1.202 628 D CA -0.516 53.508 54.000 0.039 0.000 0.828 628 D CB 0.052 40.914 40.800 0.103 0.000 1.008 628 D HN 0.068 nan 8.370 nan 0.000 0.493 629 D N 0.022 120.381 120.400 -0.069 0.000 3.099 629 D HA -0.153 4.485 4.640 -0.004 0.000 0.213 629 D C -0.241 175.852 176.300 -0.345 0.000 1.121 629 D CA 0.516 54.413 54.000 -0.173 0.000 0.951 629 D CB -1.333 39.359 40.800 -0.180 0.000 1.102 629 D HN 0.517 nan 8.370 nan 0.000 0.423 630 H N 0.461 119.440 119.070 -0.151 0.000 2.544 630 H HA 0.378 4.932 4.556 -0.003 0.000 0.365 630 H C 0.952 176.080 175.328 -0.334 0.000 1.268 630 H CA 0.206 56.125 56.048 -0.216 0.000 1.400 630 H CB 0.909 30.567 29.762 -0.173 0.000 1.538 630 H HN -0.040 nan 8.280 nan 0.000 0.597 631 K N 0.770 120.958 120.400 -0.354 0.000 2.138 631 K HA 0.398 4.716 4.320 -0.004 0.000 0.263 631 K C -0.853 175.377 176.600 -0.615 0.000 0.965 631 K CA -0.693 55.175 56.287 -0.698 0.000 0.868 631 K CB 1.825 33.450 32.500 -1.459 0.000 1.083 631 K HN 0.142 nan 8.250 nan 0.000 0.443 632 V N 2.912 122.518 119.914 -0.513 0.000 2.275 632 V HA 0.189 4.307 4.120 -0.004 0.000 0.272 632 V C -0.869 175.089 176.094 -0.226 0.000 1.028 632 V CA -1.055 61.038 62.300 -0.346 0.000 0.810 632 V CB -0.386 31.214 31.823 -0.372 0.000 1.043 632 V HN 0.673 nan 8.190 nan 0.000 0.453 633 W N 3.501 124.836 121.300 0.058 0.000 2.347 633 W HA 0.464 5.121 4.660 -0.004 0.000 0.333 633 W C 1.369 177.949 176.519 0.102 0.000 1.383 633 W CA 1.034 58.441 57.345 0.103 0.000 1.283 633 W CB 0.241 29.748 29.460 0.079 0.000 1.253 633 W HN 0.880 nan 8.180 nan 0.000 0.563 634 G N 0.914 109.917 108.800 0.338 0.000 2.179 634 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.220 634 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.220 634 G C -0.128 174.883 174.900 0.186 0.000 0.990 634 G CA -0.383 44.864 45.100 0.244 0.000 0.646 634 G HN 1.019 nan 8.290 nan 0.000 0.517 635 A N -0.720 122.182 122.820 0.136 0.000 2.354 635 A HA 1.088 5.405 4.320 -0.004 0.000 0.321 635 A C 0.239 177.868 177.584 0.076 0.000 1.125 635 A CA 0.881 52.979 52.037 0.102 0.000 0.799 635 A CB 1.401 20.426 19.000 0.042 0.000 1.293 635 A HN 1.824 nan 8.150 nan 0.000 0.452 636 T N -0.513 114.101 114.554 0.100 0.000 2.856 636 T HA 0.708 5.056 4.350 -0.004 0.000 0.283 636 T C 0.230 174.996 174.700 0.110 0.000 1.008 636 T CA 0.198 62.334 62.100 0.060 0.000 0.997 636 T CB 0.061 68.950 68.868 0.035 0.000 0.992 636 T HN 1.723 nan 8.240 nan 0.000 0.454 652 F N 2.319 122.251 119.950 -0.030 0.000 2.450 652 F HA 0.268 4.793 4.527 -0.004 0.000 0.339 652 F C 2.169 177.948 175.800 -0.034 0.000 1.146 652 F CA -0.165 57.812 58.000 -0.038 0.000 1.267 652 F CB 1.266 40.237 39.000 -0.049 0.000 1.178 652 F HN 0.850 nan 8.300 nan 0.000 0.585 653 N N 0.705 119.449 118.700 0.073 0.000 2.058 653 N HA -0.167 4.571 4.740 -0.004 0.000 0.191 653 N C 0.522 176.065 175.510 0.056 0.000 1.037 653 N CA 0.611 53.684 53.050 0.038 0.000 0.848 653 N CB -0.010 38.470 38.487 -0.011 0.000 1.021 653 N HN 0.311 nan 8.380 nan 0.000 0.422 654 V N 2.040 122.001 119.914 0.079 0.000 2.752 654 V HA -0.112 4.006 4.120 -0.004 0.000 0.306 654 V C -0.021 176.096 176.094 0.038 0.000 1.099 654 V CA 0.800 63.132 62.300 0.054 0.000 1.240 654 V CB 0.154 32.018 31.823 0.068 0.000 0.887 654 V HN 0.198 nan 8.190 nan 0.000 0.499 655 K N 3.776 124.181 120.400 0.008 0.000 2.413 655 K HA 0.434 4.752 4.320 -0.004 0.000 0.257 655 K C 0.538 177.120 176.600 -0.031 0.000 0.946 655 K CA 0.159 56.450 56.287 0.007 0.000 0.823 655 K CB 1.714 34.219 32.500 0.010 0.000 1.109 655 K HN 0.853 nan 8.250 nan 0.000 0.427 656 T N -0.592 113.927 114.554 -0.059 0.000 2.985 656 T HA 0.035 4.382 4.350 -0.004 0.000 0.254 656 T C 0.632 175.204 174.700 -0.212 0.000 1.021 656 T CA -0.402 61.620 62.100 -0.130 0.000 0.957 656 T CB -0.170 68.603 68.868 -0.159 0.000 1.047 656 T HN 0.807 nan 8.240 nan 0.000 0.511 657 R N 0.255 120.608 120.500 -0.246 0.000 3.826 657 R HA -0.177 4.161 4.340 -0.004 0.000 0.295 657 R C -0.059 175.828 176.300 -0.688 0.000 1.200 657 R CA 1.135 57.019 56.100 -0.360 0.000 0.818 657 R CB -3.234 26.990 30.300 -0.126 0.000 1.216 657 R HN 0.535 nan 8.270 nan 0.000 0.513 658 T N -0.994 112.989 114.554 -0.952 0.000 2.886 658 T HA 0.271 4.618 4.350 -0.004 0.000 0.330 658 T C -1.434 173.023 174.700 -0.404 0.000 1.488 658 T CA -0.802 60.940 62.100 -0.597 0.000 1.054 658 T CB 1.735 70.459 68.868 -0.239 0.000 1.348 658 T HN 0.174 nan 8.240 nan 0.000 0.489 659 D N 1.681 122.024 120.400 -0.095 0.000 2.368 659 D HA 0.586 5.223 4.640 -0.004 0.000 0.240 659 D C -0.154 176.143 176.300 -0.005 0.000 1.169 659 D CA 0.230 54.213 54.000 -0.028 0.000 0.906 659 D CB 0.709 41.559 40.800 0.084 0.000 1.187 659 D HN 0.386 nan 8.370 nan 0.000 0.435 660 L N -0.024 121.195 121.223 -0.007 0.000 2.409 660 L HA 0.463 4.801 4.340 -0.004 0.000 0.255 660 L C -0.140 176.861 176.870 0.218 0.000 1.027 660 L CA -0.579 54.314 54.840 0.087 0.000 0.834 660 L CB 2.473 44.527 42.059 -0.009 0.000 1.426 660 L HN 0.186 nan 8.230 nan 0.000 0.411 661 T N 1.959 116.692 114.554 0.298 0.000 2.876 661 T HA 0.739 5.087 4.350 -0.004 0.000 0.289 661 T C -0.738 174.109 174.700 0.246 0.000 1.014 661 T CA -0.383 61.930 62.100 0.355 0.000 0.986 661 T CB 1.503 70.619 68.868 0.414 0.000 1.021 661 T HN 0.503 nan 8.240 nan 0.000 0.458 662 I N 0.585 121.320 120.570 0.276 0.000 2.562 662 I HA 0.835 5.003 4.170 -0.004 0.000 0.301 662 I C -1.441 174.836 176.117 0.268 0.000 1.003 662 I CA -1.238 60.261 61.300 0.332 0.000 1.127 662 I CB 1.475 39.810 38.000 0.558 0.000 1.304 662 I HN 0.444 nan 8.210 nan 0.000 0.446 663 L N 4.810 126.115 121.223 0.138 0.000 2.455 663 L HA 0.592 4.930 4.340 -0.004 0.000 0.264 663 L C -2.610 173.975 176.870 -0.474 0.000 0.968 663 L CA -1.928 52.863 54.840 -0.080 0.000 0.827 663 L CB 2.456 44.503 42.059 -0.021 0.000 1.317 663 L HN 0.398 nan 8.230 nan 0.000 0.407 664 P HA 0.168 nan 4.420 nan 0.000 0.271 664 P C -1.039 175.998 177.300 -0.439 0.000 1.216 664 P CA -0.284 62.136 63.100 -1.132 0.000 0.776 664 P CB 1.142 32.296 31.700 -0.910 0.000 0.881 665 V N -0.960 118.767 119.914 -0.311 0.000 2.709 665 V HA 0.756 4.873 4.120 -0.004 0.000 0.308 665 V C 0.752 176.783 176.094 -0.106 0.000 1.062 665 V CA -0.532 61.675 62.300 -0.154 0.000 0.901 665 V CB 1.444 33.184 31.823 -0.137 0.000 1.003 665 V HN 0.510 nan 8.190 nan 0.000 0.425 666 A N 2.563 125.343 122.820 -0.066 0.000 2.123 666 A HA 0.405 4.722 4.320 -0.004 0.000 0.214 666 A C 0.654 178.198 177.584 -0.068 0.000 1.152 666 A CA 1.397 53.408 52.037 -0.042 0.000 0.728 666 A CB -0.392 18.603 19.000 -0.009 0.000 0.814 666 A HN 1.076 nan 8.150 nan 0.000 0.464 667 D N -3.463 116.854 120.400 -0.139 0.000 2.808 667 D HA 0.415 5.053 4.640 -0.004 0.000 0.294 667 D C -1.976 174.022 176.300 -0.503 0.000 1.278 667 D CA -0.051 53.770 54.000 -0.297 0.000 0.756 667 D CB 1.404 42.002 40.800 -0.337 0.000 1.271 667 D HN 0.092 nan 8.370 nan 0.000 0.425 668 V N 1.349 120.759 119.914 -0.839 0.000 2.737 668 V HA 0.501 4.618 4.120 -0.004 0.000 0.298 668 V C -1.212 174.308 176.094 -0.956 0.000 1.163 668 V CA -0.711 61.084 62.300 -0.842 0.000 0.925 668 V CB 1.607 32.973 31.823 -0.762 0.000 1.037 668 V HN 0.414 nan 8.190 nan 0.000 0.433 669 F N 3.026 122.848 119.950 -0.215 0.000 2.445 669 F HA 0.513 5.037 4.527 -0.005 0.000 0.348 669 F C 0.156 175.909 175.800 -0.078 0.000 1.125 669 F CA -0.706 57.281 58.000 -0.022 0.000 0.983 669 F CB 1.177 40.184 39.000 0.012 0.000 1.198 669 F HN 0.390 nan 8.300 nan 0.000 0.436 670 W N 3.886 125.299 121.300 0.188 0.000 2.190 670 W HA 0.344 5.002 4.660 -0.003 0.000 0.330 670 W C 0.527 177.144 176.519 0.163 0.000 1.299 670 W CA -0.556 56.887 57.345 0.163 0.000 1.215 670 W CB 0.847 30.375 29.460 0.114 0.000 1.147 670 W HN 0.362 nan 8.180 nan 0.000 0.563 671 R N 1.644 122.352 120.500 0.346 0.000 2.532 671 R HA 0.353 4.690 4.340 -0.004 0.000 0.272 671 R C 1.159 177.605 176.300 0.243 0.000 1.032 671 R CA -0.169 56.080 56.100 0.247 0.000 1.089 671 R CB 0.818 31.243 30.300 0.208 0.000 1.098 671 R HN 0.606 nan 8.270 nan 0.000 0.526 672 A N 1.797 124.712 122.820 0.158 0.000 2.038 672 A HA -0.266 4.052 4.320 -0.004 0.000 0.224 672 A C 1.330 178.983 177.584 0.114 0.000 1.190 672 A CA 2.397 54.501 52.037 0.111 0.000 0.668 672 A CB -0.625 18.419 19.000 0.073 0.000 0.820 672 A HN 0.880 nan 8.150 nan 0.000 0.474 673 D N -2.693 117.794 120.400 0.146 0.000 2.325 673 D HA 0.323 4.960 4.640 -0.004 0.000 0.225 673 D C 1.109 177.531 176.300 0.205 0.000 1.096 673 D CA 0.976 55.067 54.000 0.151 0.000 0.844 673 D CB -0.463 40.425 40.800 0.146 0.000 0.925 673 D HN 0.933 nan 8.370 nan 0.000 0.513 674 G N 0.288 109.247 108.800 0.265 0.000 2.234 674 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.235 674 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.235 674 G C 0.484 175.655 174.900 0.451 0.000 0.997 674 G CA 0.343 45.652 45.100 0.348 0.000 0.623 674 G HN 0.800 nan 8.290 nan 0.000 0.514 675 S N 0.008 115.917 115.700 0.350 0.000 2.655 675 S HA 0.884 5.351 4.470 -0.004 0.000 0.265 675 S C 0.146 174.868 174.600 0.204 0.000 1.240 675 S CA 0.763 59.122 58.200 0.266 0.000 0.986 675 S CB 2.168 65.571 63.200 0.340 0.000 0.985 675 S HN 2.130 nan 8.310 nan 0.000 0.562 676 A N 0.505 123.346 122.820 0.036 0.000 2.574 676 A HA 0.595 4.913 4.320 -0.004 0.000 0.297 676 A C -1.573 176.039 177.584 0.046 0.000 1.062 676 A CA -0.886 51.082 52.037 -0.115 0.000 0.686 676 A CB 1.178 19.756 19.000 -0.703 0.000 1.285 676 A HN 0.793 nan 8.150 nan 0.000 0.403 677 D N 1.147 121.616 120.400 0.115 0.000 2.249 677 D HA 0.484 5.122 4.640 -0.004 0.000 0.246 677 D C -0.840 175.524 176.300 0.106 0.000 1.114 677 D CA 0.239 54.339 54.000 0.168 0.000 0.854 677 D CB 1.929 42.860 40.800 0.218 0.000 1.132 677 D HN 0.185 nan 8.370 nan 0.000 0.461 678 V N 2.552 122.515 119.914 0.082 0.000 2.531 678 V HA 0.058 4.176 4.120 -0.004 0.000 0.301 678 V C -0.189 175.951 176.094 0.077 0.000 1.034 678 V CA -0.903 61.415 62.300 0.030 0.000 0.865 678 V CB 2.134 34.046 31.823 0.148 0.000 0.995 678 V HN 0.396 nan 8.190 nan 0.000 0.424 679 D N 4.382 124.807 120.400 0.041 0.000 2.383 679 D HA 0.197 4.834 4.640 -0.004 0.000 0.245 679 D C -0.155 176.164 176.300 0.031 0.000 1.263 679 D CA 0.199 54.241 54.000 0.069 0.000 0.936 679 D CB 0.893 41.753 40.800 0.100 0.000 1.053 679 D HN 0.236 nan 8.370 nan 0.000 0.507 680 V N 4.268 124.218 119.914 0.060 0.000 2.583 680 V HA 0.343 4.460 4.120 -0.004 0.000 0.287 680 V C 0.747 176.876 176.094 0.059 0.000 1.051 680 V CA -0.534 61.806 62.300 0.067 0.000 1.010 680 V CB 1.195 33.100 31.823 0.138 0.000 0.988 680 V HN 0.430 nan 8.190 nan 0.000 0.478 681 V N 0.892 120.842 119.914 0.061 0.000 3.126 681 V HA 0.702 4.820 4.120 -0.004 0.000 0.314 681 V C -1.491 174.786 176.094 0.304 0.000 1.138 681 V CA -1.117 61.240 62.300 0.094 0.000 1.034 681 V CB 2.225 34.064 31.823 0.026 0.000 1.075 681 V HN 0.728 nan 8.190 nan 0.000 0.442 682 W N 3.003 124.273 121.300 -0.050 0.000 2.361 682 W HA 0.670 5.327 4.660 -0.004 0.000 0.309 682 W C -0.022 176.475 176.519 -0.037 0.000 1.122 682 W CA -0.820 56.501 57.345 -0.041 0.000 1.208 682 W CB 0.775 30.226 29.460 -0.016 0.000 1.246 682 W HN 0.941 nan 8.180 nan 0.000 0.490 683 N N 0.798 119.587 118.700 0.147 0.000 2.335 683 N HA 0.447 5.185 4.740 -0.004 0.000 0.304 683 N C -0.965 174.601 175.510 0.093 0.000 1.135 683 N CA -0.653 52.454 53.050 0.096 0.000 0.817 683 N CB 1.691 40.209 38.487 0.051 0.000 1.294 683 N HN 0.220 nan 8.380 nan 0.000 0.497 687 A N 0.174 123.026 122.820 0.053 0.000 2.555 687 A HA 0.386 4.704 4.320 -0.004 0.000 0.233 687 A C 0.448 178.064 177.584 0.053 0.000 1.060 687 A CA -0.014 52.066 52.037 0.071 0.000 0.759 687 A CB -0.191 18.845 19.000 0.059 0.000 0.995 687 A HN 0.336 nan 8.150 nan 0.000 0.506 688 V N 2.230 122.180 119.914 0.060 0.000 2.488 688 V HA 0.431 4.549 4.120 -0.004 0.000 0.277 688 V C 0.944 177.074 176.094 0.060 0.000 1.046 688 V CA 0.324 62.634 62.300 0.016 0.000 0.986 688 V CB 0.399 32.201 31.823 -0.035 0.000 0.989 688 V HN 1.118 nan 8.190 nan 0.000 0.475 689 A N 4.311 127.154 122.820 0.037 0.000 2.282 689 A HA 0.939 5.256 4.320 -0.004 0.000 0.319 689 A C 0.634 178.240 177.584 0.037 0.000 1.121 689 A CA 0.255 52.320 52.037 0.048 0.000 0.836 689 A CB 0.765 19.784 19.000 0.032 0.000 1.146 689 A HN 2.058 nan 8.150 nan 0.000 0.494 690 G N -0.400 108.393 108.800 -0.011 0.000 2.757 690 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.638 690 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.638 690 G C -0.219 174.557 174.900 -0.205 0.000 1.344 690 G CA 0.204 45.249 45.100 -0.092 0.000 0.855 690 G HN 0.876 nan 8.290 nan 0.000 0.537 691 Q N -0.614 119.016 119.800 -0.284 0.000 2.149 691 Q HA 0.205 4.543 4.340 -0.004 0.000 0.221 691 Q C 2.244 178.134 176.000 -0.182 0.000 0.807 691 Q CA 0.590 56.130 55.803 -0.438 0.000 1.000 691 Q CB 0.636 28.991 28.738 -0.638 0.000 1.157 691 Q HN 0.933 nan 8.270 nan 0.000 0.487 692 S N -0.136 115.514 115.700 -0.085 0.000 2.537 692 S HA -0.131 4.337 4.470 -0.004 0.000 0.240 692 S C 1.828 176.403 174.600 -0.041 0.000 0.981 692 S CA 1.110 59.295 58.200 -0.026 0.000 0.948 692 S CB -0.243 62.984 63.200 0.046 0.000 0.759 692 S HN 0.323 nan 8.310 nan 0.000 0.531 693 S N 0.695 116.308 115.700 -0.145 0.000 2.603 693 S HA 0.127 4.595 4.470 -0.004 0.000 0.220 693 S C 1.613 176.051 174.600 -0.269 0.000 0.967 693 S CA 0.377 58.305 58.200 -0.454 0.000 0.920 693 S CB -0.504 62.176 63.200 -0.866 0.000 0.773 693 S HN 0.442 nan 8.310 nan 0.000 0.529 694 S N 2.342 117.989 115.700 -0.088 0.000 2.382 694 S HA 0.036 4.503 4.470 -0.004 0.000 0.228 694 S C 1.672 176.234 174.600 -0.063 0.000 1.027 694 S CA 1.341 59.526 58.200 -0.023 0.000 0.991 694 S CB -0.481 62.720 63.200 0.002 0.000 0.823 694 S HN 0.556 nan 8.310 nan 0.000 0.469 695 I N 1.758 122.291 120.570 -0.061 0.000 2.142 695 I HA -0.246 3.922 4.170 -0.004 0.000 0.240 695 I C 2.790 178.833 176.117 -0.124 0.000 1.078 695 I CA 1.153 62.404 61.300 -0.081 0.000 1.343 695 I CB -0.670 37.307 38.000 -0.038 0.000 1.046 695 I HN 0.275 nan 8.210 nan 0.000 0.405 696 A N 1.382 124.162 122.820 -0.067 0.000 1.873 696 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 696 A C 2.310 179.837 177.584 -0.094 0.000 1.193 696 A CA 1.663 53.686 52.037 -0.025 0.000 0.629 696 A CB -1.074 17.963 19.000 0.062 0.000 0.826 696 A HN 0.385 nan 8.150 nan 0.000 0.447 697 L N -0.892 120.233 121.223 -0.163 0.000 1.991 697 L HA -0.360 3.978 4.340 -0.004 0.000 0.221 697 L C 3.130 179.933 176.870 -0.111 0.000 1.079 697 L CA 1.745 56.504 54.840 -0.134 0.000 0.778 697 L CB -1.043 40.936 42.059 -0.134 0.000 0.893 697 L HN 0.503 nan 8.230 nan 0.000 0.437 698 A N 0.301 123.057 122.820 -0.106 0.000 1.859 698 A HA -0.244 4.073 4.320 -0.004 0.000 0.218 698 A C 2.223 179.732 177.584 -0.125 0.000 1.209 698 A CA 2.201 54.175 52.037 -0.105 0.000 0.639 698 A CB -1.049 17.891 19.000 -0.099 0.000 0.835 698 A HN 0.418 nan 8.150 nan 0.000 0.450 699 L N -1.138 119.989 121.223 -0.159 0.000 2.079 699 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 699 L C 3.029 179.803 176.870 -0.161 0.000 1.081 699 L CA 1.228 55.956 54.840 -0.188 0.000 0.752 699 L CB -0.652 41.244 42.059 -0.271 0.000 0.896 699 L HN 0.496 nan 8.230 nan 0.000 0.433 700 A N -0.131 122.618 122.820 -0.118 0.000 2.014 700 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 700 A C 2.476 180.003 177.584 -0.095 0.000 1.163 700 A CA 1.466 53.444 52.037 -0.097 0.000 0.652 700 A CB -0.440 18.525 19.000 -0.058 0.000 0.808 700 A HN 0.492 nan 8.150 nan 0.000 0.449 701 S N -0.148 115.493 115.700 -0.099 0.000 2.522 701 S HA -0.047 4.421 4.470 -0.004 0.000 0.227 701 S C 1.649 176.192 174.600 -0.095 0.000 0.986 701 S CA 1.454 59.596 58.200 -0.097 0.000 0.929 701 S CB -0.307 62.826 63.200 -0.112 0.000 0.769 701 S HN 0.730 nan 8.310 nan 0.000 0.529 702 S N 0.636 116.270 115.700 -0.109 0.000 2.613 702 S HA 0.420 4.887 4.470 -0.004 0.000 0.235 702 S C 0.444 174.968 174.600 -0.126 0.000 1.073 702 S CA -0.606 57.532 58.200 -0.102 0.000 0.899 702 S CB -0.554 62.593 63.200 -0.088 0.000 0.818 702 S HN 0.416 nan 8.310 nan 0.000 0.484 703 L N 3.589 124.685 121.223 -0.210 0.000 2.426 703 L HA 0.346 4.683 4.340 -0.004 0.000 0.271 703 L C -1.897 174.812 176.870 -0.268 0.000 1.169 703 L CA -1.538 53.083 54.840 -0.365 0.000 0.836 703 L CB 0.155 41.750 42.059 -0.775 0.000 1.112 703 L HN 0.111 nan 8.230 nan 0.000 0.465 704 P HA 0.148 nan 4.420 nan 0.000 0.243 704 P C -0.941 176.481 177.300 0.203 0.000 1.672 704 P CA 0.080 63.216 63.100 0.060 0.000 1.000 704 P CB -0.213 31.581 31.700 0.158 0.000 1.562 705 F N -3.415 116.614 119.950 0.131 0.000 2.741 705 F HA 0.502 5.029 4.527 0.000 0.000 0.311 705 F C -1.676 174.244 175.800 0.200 0.000 1.149 705 F CA -1.716 56.392 58.000 0.180 0.000 0.930 705 F CB 0.589 39.715 39.000 0.210 0.000 1.312 705 F HN -0.411 nan 8.300 nan 0.000 0.450 706 V N 2.762 122.961 119.914 0.474 0.000 2.304 706 V HA 0.399 4.517 4.120 -0.004 0.000 0.269 706 V C -2.271 174.281 176.094 0.763 0.000 1.036 706 V CA -1.787 60.784 62.300 0.451 0.000 0.840 706 V CB 0.592 32.589 31.823 0.290 0.000 1.036 706 V HN 0.553 nan 8.190 nan 0.000 0.466 707 P HA 0.096 nan 4.420 nan 0.000 0.265 707 P C -0.312 177.277 177.300 0.481 0.000 1.193 707 P CA -0.101 63.370 63.100 0.618 0.000 0.765 707 P CB 0.363 32.459 31.700 0.659 0.000 0.823 708 K N 2.375 122.832 120.400 0.096 0.000 2.155 708 K HA 0.558 4.876 4.320 -0.004 0.000 0.240 708 K C -0.049 176.529 176.600 -0.036 0.000 1.193 708 K CA -0.135 56.004 56.287 -0.248 0.000 1.104 708 K CB -0.202 31.762 32.500 -0.893 0.000 1.558 708 K HN 0.483 nan 8.250 nan 0.000 0.313 709 A N 0.770 123.639 122.820 0.082 0.000 2.583 709 A HA 0.677 4.994 4.320 -0.004 0.000 0.292 709 A C -1.694 175.776 177.584 -0.191 0.000 1.045 709 A CA -0.864 51.111 52.037 -0.103 0.000 0.672 709 A CB 0.970 19.835 19.000 -0.225 0.000 1.283 709 A HN 0.432 nan 8.150 nan 0.000 0.419 710 A N 0.149 122.820 122.820 -0.249 0.000 2.325 710 A HA 0.830 5.148 4.320 -0.004 0.000 0.333 710 A C -1.244 176.116 177.584 -0.374 0.000 1.155 710 A CA -0.308 51.627 52.037 -0.169 0.000 0.814 710 A CB 0.467 19.456 19.000 -0.018 0.000 1.206 710 A HN 1.012 nan 8.150 nan 0.000 0.482 711 Y N -0.224 120.160 120.300 0.139 0.000 2.429 711 Y HA 0.680 5.228 4.550 -0.004 0.000 0.342 711 Y C 0.598 176.564 175.900 0.111 0.000 1.004 711 Y CA -0.318 57.838 58.100 0.093 0.000 1.075 711 Y CB 2.658 41.163 38.460 0.075 0.000 1.214 711 Y HN 0.608 nan 8.280 nan 0.000 0.455 712 T N 1.542 116.225 114.554 0.214 0.000 2.971 712 T HA 0.739 5.087 4.350 -0.004 0.000 0.304 712 T C -0.924 173.828 174.700 0.087 0.000 1.038 712 T CA -0.471 61.712 62.100 0.138 0.000 1.007 712 T CB 0.923 69.856 68.868 0.109 0.000 1.055 712 T HN 1.062 nan 8.240 nan 0.000 0.451 713 G N 2.583 111.413 108.800 0.049 0.000 2.270 713 G HA2 0.366 4.323 3.960 -0.004 0.000 0.295 713 G HA3 0.366 4.323 3.960 -0.004 0.000 0.295 713 G C -0.418 174.473 174.900 -0.015 0.000 1.732 713 G CA -0.701 44.409 45.100 0.017 0.000 0.909 713 G HN 1.005 nan 8.290 nan 0.000 0.730 714 C N 1.286 120.564 119.300 -0.036 0.000 2.649 714 C HA 0.673 5.130 4.460 -0.004 0.000 0.377 714 C C 0.829 175.790 174.990 -0.049 0.000 1.321 714 C CA -0.351 58.628 59.018 -0.064 0.000 2.368 714 C CB 0.089 27.776 27.740 -0.088 0.000 2.597 714 C HN 0.645 nan 8.230 nan 0.000 0.678 715 L N 1.789 122.980 121.223 -0.053 0.000 2.341 715 L HA 0.424 4.762 4.340 -0.004 0.000 0.278 715 L C 0.093 176.941 176.870 -0.037 0.000 1.005 715 L CA 0.233 55.051 54.840 -0.036 0.000 0.818 715 L CB 1.627 43.672 42.059 -0.024 0.000 1.259 715 L HN 0.692 nan 8.230 nan 0.000 0.418 716 S N 2.019 117.701 115.700 -0.030 0.000 2.532 716 S HA 0.616 5.084 4.470 -0.004 0.000 0.318 716 S C 0.576 175.165 174.600 -0.018 0.000 1.083 716 S CA 0.284 58.468 58.200 -0.025 0.000 1.131 716 S CB 0.538 63.722 63.200 -0.026 0.000 0.973 716 S HN 0.982 nan 8.310 nan 0.000 0.468 717 G N 3.981 112.772 108.800 -0.014 0.000 2.660 717 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.321 717 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.321 717 G C 0.935 175.827 174.900 -0.014 0.000 1.246 717 G CA 0.824 45.917 45.100 -0.012 0.000 1.000 717 G HN 0.890 nan 8.290 nan 0.000 0.550 718 T N 1.020 115.566 114.554 -0.013 0.000 3.069 718 T HA 0.257 4.605 4.350 -0.004 0.000 0.252 718 T C 0.765 175.457 174.700 -0.013 0.000 1.053 718 T CA 0.796 62.887 62.100 -0.015 0.000 0.964 718 T CB -0.596 68.265 68.868 -0.012 0.000 1.005 718 T HN 0.475 nan 8.240 nan 0.000 0.532 719 N N 0.864 119.556 118.700 -0.013 0.000 2.419 719 N HA 0.376 5.114 4.740 -0.004 0.000 0.264 719 N C -0.778 174.723 175.510 -0.015 0.000 1.031 719 N CA -0.547 52.495 53.050 -0.012 0.000 0.951 719 N CB 1.705 40.184 38.487 -0.012 0.000 1.101 719 N HN 0.019 nan 8.380 nan 0.000 0.488 720 V N 2.608 122.515 119.914 -0.012 0.000 2.655 720 V HA -0.010 4.108 4.120 -0.004 0.000 0.300 720 V C 0.278 176.361 176.094 -0.018 0.000 1.044 720 V CA 0.121 62.413 62.300 -0.013 0.000 1.095 720 V CB 0.763 32.584 31.823 -0.003 0.000 0.952 720 V HN 0.651 nan 8.190 nan 0.000 0.485 721 Q N 6.173 125.958 119.800 -0.025 0.000 2.282 721 Q HA 0.433 4.771 4.340 -0.004 0.000 0.260 721 Q C -2.466 173.515 176.000 -0.031 0.000 0.964 721 Q CA -1.849 53.935 55.803 -0.031 0.000 0.880 721 Q CB 1.968 30.681 28.738 -0.040 0.000 1.286 721 Q HN 0.531 nan 8.270 nan 0.000 0.445 722 P HA 0.067 nan 4.420 nan 0.000 0.275 722 P C -0.988 176.281 177.300 -0.052 0.000 1.228 722 P CA -0.167 62.911 63.100 -0.037 0.000 0.786 722 P CB 1.143 32.818 31.700 -0.041 0.000 0.927 723 V N 2.614 122.499 119.914 -0.049 0.000 2.815 723 V HA 0.229 4.347 4.120 -0.004 0.000 0.314 723 V C 0.262 176.284 176.094 -0.120 0.000 1.064 723 V CA -0.844 61.422 62.300 -0.056 0.000 0.952 723 V CB 1.850 33.672 31.823 -0.002 0.000 1.020 723 V HN 0.545 nan 8.190 nan 0.000 0.439 724 Q N 2.560 122.218 119.800 -0.236 0.000 2.524 724 Q HA 0.233 4.571 4.340 -0.004 0.000 0.246 724 Q C -0.260 175.489 176.000 -0.419 0.000 1.063 724 Q CA 0.636 56.104 55.803 -0.558 0.000 0.945 724 Q CB 0.242 28.319 28.738 -1.101 0.000 1.292 724 Q HN 0.811 nan 8.270 nan 0.000 0.518 725 F N -2.127 117.834 119.950 0.017 0.000 2.884 725 F HA -0.237 4.287 4.527 -0.004 0.000 0.294 725 F C 1.228 177.021 175.800 -0.011 0.000 0.723 725 F CA 0.510 58.531 58.000 0.034 0.000 1.294 725 F CB -2.306 36.766 39.000 0.120 0.000 1.551 725 F HN 0.783 nan 8.300 nan 0.000 0.363 726 G N 0.595 109.423 108.800 0.047 0.000 2.553 726 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.218 726 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.218 726 G C 1.609 176.497 174.900 -0.021 0.000 1.195 726 G CA 1.287 46.392 45.100 0.009 0.000 0.779 726 G HN 0.498 nan 8.290 nan 0.000 0.577 727 N N 0.345 119.037 118.700 -0.015 0.000 2.061 727 N HA -0.133 4.605 4.740 -0.004 0.000 0.193 727 N C 2.264 177.714 175.510 -0.099 0.000 1.030 727 N CA 1.655 54.679 53.050 -0.044 0.000 0.856 727 N CB -0.262 38.221 38.487 -0.006 0.000 1.023 727 N HN 0.277 nan 8.380 nan 0.000 0.424 728 L N 1.643 122.829 121.223 -0.061 0.000 2.109 728 L HA -0.039 4.298 4.340 -0.004 0.000 0.207 728 L C 2.168 178.892 176.870 -0.244 0.000 1.086 728 L CA 1.553 56.278 54.840 -0.192 0.000 0.760 728 L CB -0.442 41.567 42.059 -0.084 0.000 0.910 728 L HN 0.016 nan 8.230 nan 0.000 0.437 729 K N -0.362 119.973 120.400 -0.109 0.000 2.074 729 K HA -0.178 4.140 4.320 -0.004 0.000 0.209 729 K C 2.090 178.582 176.600 -0.180 0.000 1.048 729 K CA 1.544 57.768 56.287 -0.104 0.000 0.926 729 K CB -0.454 32.039 32.500 -0.010 0.000 0.713 729 K HN 0.496 nan 8.250 nan 0.000 0.444 730 A N 1.495 124.162 122.820 -0.255 0.000 1.930 730 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 730 A C 1.913 179.126 177.584 -0.618 0.000 1.175 730 A CA 1.103 52.840 52.037 -0.500 0.000 0.627 730 A CB -0.296 18.363 19.000 -0.568 0.000 0.815 730 A HN 0.131 nan 8.150 nan 0.000 0.443 731 R N -0.075 120.180 120.500 -0.407 0.000 2.119 731 R HA -0.204 4.134 4.340 -0.004 0.000 0.246 731 R C 2.288 178.509 176.300 -0.131 0.000 1.146 731 R CA 1.625 57.564 56.100 -0.269 0.000 0.962 731 R CB -1.236 28.792 30.300 -0.454 0.000 0.863 731 R HN 0.558 nan 8.270 nan 0.000 0.442 732 A N 0.740 123.472 122.820 -0.147 0.000 1.929 732 A HA 0.088 4.405 4.320 -0.004 0.000 0.216 732 A C 2.366 179.946 177.584 -0.007 0.000 1.176 732 A CA 1.436 53.447 52.037 -0.044 0.000 0.628 732 A CB -0.361 18.600 19.000 -0.066 0.000 0.816 732 A HN 0.347 nan 8.150 nan 0.000 0.444 733 A N -0.775 122.023 122.820 -0.037 0.000 1.872 733 A HA -0.102 4.216 4.320 -0.004 0.000 0.214 733 A C 1.924 179.607 177.584 0.164 0.000 1.187 733 A CA 1.374 53.440 52.037 0.048 0.000 0.614 733 A CB -0.934 18.090 19.000 0.039 0.000 0.826 733 A HN 0.728 nan 8.150 nan 0.000 0.442 734 H N -0.863 118.213 119.070 0.009 0.000 2.462 734 H HA -0.048 4.507 4.556 -0.003 0.000 0.292 734 H C 2.070 177.420 175.328 0.036 0.000 1.049 734 H CA 1.047 57.107 56.048 0.019 0.000 1.334 734 H CB 0.123 29.896 29.762 0.017 0.000 1.404 734 H HN 0.468 nan 8.280 nan 0.000 0.544 735 K N 1.814 122.317 120.400 0.171 0.000 2.152 735 K HA -0.140 4.178 4.320 -0.004 0.000 0.206 735 K C 1.539 178.196 176.600 0.094 0.000 1.048 735 K CA 1.479 57.842 56.287 0.126 0.000 0.933 735 K CB -0.026 32.547 32.500 0.122 0.000 0.721 735 K HN 0.453 nan 8.250 nan 0.000 0.447 736 I N -3.663 116.960 120.570 0.088 0.000 3.856 736 I HA 0.386 4.554 4.170 -0.004 0.000 0.333 736 I C 0.442 176.610 176.117 0.085 0.000 1.525 736 I CA 0.076 61.418 61.300 0.070 0.000 1.173 736 I CB 0.655 38.674 38.000 0.032 0.000 1.175 736 I HN 0.192 nan 8.210 nan 0.000 0.424 737 G N 1.714 110.562 108.800 0.080 0.000 2.143 737 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.248 737 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.248 737 G C -0.141 174.773 174.900 0.024 0.000 0.991 737 G CA 0.193 45.317 45.100 0.041 0.000 0.689 737 G HN 0.440 nan 8.290 nan 0.000 0.522 738 L N 1.336 122.598 121.223 0.065 0.000 2.334 738 L HA 0.508 4.845 4.340 -0.004 0.000 0.276 738 L C -1.728 175.195 176.870 0.089 0.000 1.014 738 L CA -2.420 52.452 54.840 0.055 0.000 0.815 738 L CB 2.022 44.136 42.059 0.092 0.000 1.268 738 L HN -0.072 nan 8.230 nan 0.000 0.428 739 P HA 0.032 nan 4.420 nan 0.000 0.271 739 P C -0.745 176.563 177.300 0.014 0.000 1.216 739 P CA -0.508 62.626 63.100 0.057 0.000 0.776 739 P CB 1.372 33.084 31.700 0.020 0.000 0.881 740 L N 4.669 125.934 121.223 0.070 0.000 2.313 740 L HA 0.209 4.547 4.340 -0.004 0.000 0.282 740 L C -0.562 176.251 176.870 -0.096 0.000 1.092 740 L CA 0.008 54.822 54.840 -0.043 0.000 0.831 740 L CB 0.342 42.373 42.059 -0.047 0.000 1.159 740 L HN 0.106 nan 8.230 nan 0.000 0.442 741 V N 5.135 124.925 119.914 -0.207 0.000 2.540 741 V HA 1.004 5.121 4.120 -0.004 0.000 0.302 741 V C 0.373 176.452 176.094 -0.024 0.000 1.035 741 V CA 0.105 62.274 62.300 -0.219 0.000 0.873 741 V CB 1.002 32.487 31.823 -0.563 0.000 0.992 741 V HN 1.060 nan 8.190 nan 0.000 0.428 745 Q N 0.691 120.442 119.800 -0.082 0.000 2.181 745 Q HA -0.080 4.258 4.340 -0.004 0.000 0.205 745 Q C 1.004 176.959 176.000 -0.074 0.000 0.980 745 Q CA 1.983 57.733 55.803 -0.089 0.000 0.862 745 Q CB -0.213 28.448 28.738 -0.127 0.000 0.905 745 Q HN 0.860 nan 8.270 nan 0.000 0.429 746 D N -1.359 118.998 120.400 -0.071 0.000 2.358 746 D HA 0.111 4.749 4.640 -0.004 0.000 0.224 746 D C 0.801 177.085 176.300 -0.028 0.000 1.123 746 D CA 0.400 54.370 54.000 -0.049 0.000 0.833 746 D CB 0.006 40.778 40.800 -0.048 0.000 0.946 746 D HN 0.233 nan 8.370 nan 0.000 0.505 747 G N 0.078 108.864 108.800 -0.024 0.000 2.203 747 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.263 747 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.263 747 G C 1.102 176.000 174.900 -0.004 0.000 1.012 747 G CA 0.263 45.356 45.100 -0.011 0.000 0.749 747 G HN 0.645 nan 8.290 nan 0.000 0.512 748 G N 0.078 108.871 108.800 -0.011 0.000 2.598 748 G HA2 0.237 4.195 3.960 -0.004 0.000 0.215 748 G HA3 0.237 4.195 3.960 -0.004 0.000 0.215 748 G C 0.831 175.728 174.900 -0.005 0.000 1.131 748 G CA 0.849 45.942 45.100 -0.012 0.000 0.785 748 G HN 0.906 nan 8.290 nan 0.000 0.539 749 E N 1.403 121.602 120.200 -0.001 0.000 2.383 749 E HA 0.040 4.388 4.350 -0.004 0.000 0.264 749 E C -0.244 176.378 176.600 0.036 0.000 1.050 749 E CA -0.236 56.168 56.400 0.006 0.000 0.896 749 E CB 0.915 30.611 29.700 -0.006 0.000 0.982 749 E HN 0.107 nan 8.360 nan 0.000 0.424 750 D N 1.604 122.043 120.400 0.065 0.000 2.144 750 D HA -0.043 4.595 4.640 -0.004 0.000 0.200 750 D C -0.102 176.217 176.300 0.032 0.000 0.978 750 D CA 1.280 55.318 54.000 0.065 0.000 0.833 750 D CB 0.245 41.097 40.800 0.086 0.000 0.961 750 D HN 0.440 nan 8.370 nan 0.000 0.470 751 T N 0.463 115.023 114.554 0.009 0.000 2.928 751 T HA 0.297 4.645 4.350 -0.004 0.000 0.296 751 T C -0.253 174.442 174.700 -0.008 0.000 1.000 751 T CA -0.703 61.402 62.100 0.010 0.000 0.989 751 T CB 2.875 71.750 68.868 0.012 0.000 1.005 751 T HN -0.129 nan 8.240 nan 0.000 0.442 752 R N 3.186 123.693 120.500 0.012 0.000 2.254 752 R HA 0.565 4.903 4.340 -0.004 0.000 0.318 752 R C -1.116 175.197 176.300 0.022 0.000 1.031 752 R CA -0.562 55.545 56.100 0.012 0.000 0.905 752 R CB 0.376 30.683 30.300 0.013 0.000 1.050 752 R HN 0.396 nan 8.270 nan 0.000 0.456 753 I N 4.717 125.301 120.570 0.024 0.000 2.512 753 I HA 0.168 4.336 4.170 -0.004 0.000 0.287 753 I C 0.235 176.369 176.117 0.029 0.000 1.069 753 I CA -0.739 60.583 61.300 0.038 0.000 1.056 753 I CB 1.810 39.842 38.000 0.054 0.000 1.229 753 I HN 0.806 nan 8.210 nan 0.000 0.429 754 C N 3.002 122.316 119.300 0.024 0.000 2.926 754 C HA 0.202 4.659 4.460 -0.004 0.000 0.272 754 C C 1.199 176.194 174.990 0.009 0.000 1.249 754 C CA 0.082 59.108 59.018 0.013 0.000 1.691 754 C CB -0.293 27.453 27.740 0.010 0.000 1.983 754 C HN 0.837 nan 8.230 nan 0.000 0.615 755 T N -2.702 111.861 114.554 0.015 0.000 2.906 755 T HA 0.504 4.852 4.350 -0.004 0.000 0.295 755 T C 0.347 175.049 174.700 0.003 0.000 1.075 755 T CA -0.499 61.605 62.100 0.007 0.000 1.005 755 T CB 1.265 70.139 68.868 0.009 0.000 1.136 755 T HN -0.169 nan 8.240 nan 0.000 0.498 756 L N 1.144 122.360 121.223 -0.011 0.000 2.131 756 L HA 0.039 4.376 4.340 -0.004 0.000 0.210 756 L C 2.151 179.010 176.870 -0.018 0.000 1.092 756 L CA 1.843 56.665 54.840 -0.028 0.000 0.759 756 L CB -0.817 41.221 42.059 -0.035 0.000 0.903 756 L HN 0.780 nan 8.230 nan 0.000 0.435 757 D N -0.385 120.015 120.400 0.000 0.000 2.123 757 D HA -0.191 4.447 4.640 -0.004 0.000 0.196 757 D C 1.624 177.951 176.300 0.045 0.000 0.992 757 D CA 1.498 55.508 54.000 0.017 0.000 0.833 757 D CB -0.002 40.808 40.800 0.016 0.000 0.954 757 D HN 0.397 nan 8.370 nan 0.000 0.455 758 D N 0.474 120.905 120.400 0.051 0.000 2.149 758 D HA -0.048 4.590 4.640 -0.004 0.000 0.201 758 D C 2.056 178.432 176.300 0.125 0.000 0.972 758 D CA 0.893 54.945 54.000 0.087 0.000 0.835 758 D CB -0.247 40.599 40.800 0.077 0.000 0.966 758 D HN 0.098 nan 8.370 nan 0.000 0.476 759 A N 1.210 124.076 122.820 0.076 0.000 1.902 759 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 759 A C 2.317 179.928 177.584 0.045 0.000 1.181 759 A CA 2.248 54.315 52.037 0.051 0.000 0.623 759 A CB -0.679 18.262 19.000 -0.098 0.000 0.818 759 A HN 0.237 nan 8.150 nan 0.000 0.443 760 A N -0.055 122.780 122.820 0.025 0.000 1.930 760 A HA -0.150 4.167 4.320 -0.004 0.000 0.217 760 A C 1.739 179.445 177.584 0.203 0.000 1.175 760 A CA 1.850 53.934 52.037 0.079 0.000 0.627 760 A CB -0.607 18.412 19.000 0.032 0.000 0.815 760 A HN 0.449 nan 8.150 nan 0.000 0.443 761 D N -1.055 119.454 120.400 0.182 0.000 2.116 761 D HA -0.197 4.440 4.640 -0.004 0.000 0.193 761 D C 1.825 178.277 176.300 0.253 0.000 0.998 761 D CA 1.638 55.770 54.000 0.219 0.000 0.836 761 D CB -0.534 40.362 40.800 0.160 0.000 0.951 761 D HN 0.662 nan 8.370 nan 0.000 0.449 762 H N 0.637 119.816 119.070 0.182 0.000 2.387 762 H HA 0.015 4.569 4.556 -0.002 0.000 0.299 762 H C 1.833 177.313 175.328 0.253 0.000 1.090 762 H CA 1.718 57.882 56.048 0.194 0.000 1.332 762 H CB -0.030 29.872 29.762 0.234 0.000 1.386 762 H HN 0.073 nan 8.280 nan 0.000 0.516 763 A N 0.698 123.806 122.820 0.481 0.000 1.902 763 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 763 A C 2.365 180.237 177.584 0.479 0.000 1.181 763 A CA 1.419 53.791 52.037 0.559 0.000 0.623 763 A CB -1.138 18.116 19.000 0.423 0.000 0.818 763 A HN 0.482 nan 8.150 nan 0.000 0.443 764 F N 1.365 121.478 119.950 0.272 0.000 2.128 764 F HA -0.083 4.443 4.527 -0.002 0.000 0.295 764 F C 1.618 177.345 175.800 -0.120 0.000 1.100 764 F CA 1.728 59.745 58.000 0.029 0.000 1.260 764 F CB -0.488 38.565 39.000 0.087 0.000 1.009 764 F HN 0.230 nan 8.300 nan 0.000 0.476 765 D N 0.462 120.713 120.400 -0.247 0.000 2.203 765 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 765 D C 1.646 177.709 176.300 -0.395 0.000 0.997 765 D CA 1.268 55.055 54.000 -0.356 0.000 0.863 765 D CB -0.745 39.912 40.800 -0.238 0.000 0.928 765 D HN 0.387 nan 8.370 nan 0.000 0.458 769 S N 0.000 115.602 115.700 -0.164 0.000 2.498 769 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 769 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 769 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 769 S HN 0.000 nan 8.310 nan 0.000 0.517