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 2qd3_1_B DATA FIRST_RESID 565 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 565 R HA 0.000 nan 4.340 nan 0.000 0.208 565 R C 0.000 176.288 176.300 -0.021 0.000 0.893 565 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 565 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 566 K N 4.000 124.388 120.400 -0.020 0.000 2.436 566 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 566 K C -2.157 174.427 176.600 -0.027 0.000 0.999 566 K CA -1.014 55.262 56.287 -0.020 0.000 0.980 566 K CB 0.560 33.050 32.500 -0.016 0.000 0.919 566 K HN 0.288 nan 8.250 nan 0.000 0.484 567 P HA 0.052 nan 4.420 nan 0.000 0.271 567 P C -0.394 176.887 177.300 -0.032 0.000 1.233 567 P CA 0.036 63.124 63.100 -0.020 0.000 0.764 567 P CB 1.035 32.744 31.700 0.016 0.000 0.825 568 K N 1.480 121.834 120.400 -0.077 0.000 2.190 568 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 568 K C 0.067 176.608 176.600 -0.098 0.000 1.045 568 K CA 0.829 57.061 56.287 -0.093 0.000 0.976 568 K CB 0.381 32.806 32.500 -0.124 0.000 0.849 568 K HN 0.345 nan 8.250 nan 0.000 0.468 569 T N 0.651 115.121 114.554 -0.140 0.000 2.758 569 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 569 T C -0.366 174.364 174.700 0.050 0.000 0.981 569 T CA -0.732 61.325 62.100 -0.072 0.000 0.965 569 T CB 1.586 70.394 68.868 -0.100 0.000 0.927 569 T HN 0.257 nan 8.240 nan 0.000 0.448 570 G N 2.240 111.066 108.800 0.043 0.000 2.343 570 G HA2 0.615 4.575 3.960 -0.000 0.000 0.319 570 G HA3 0.615 4.575 3.960 -0.000 0.000 0.319 570 G C -0.788 174.195 174.900 0.138 0.000 1.126 570 G CA -0.575 44.617 45.100 0.153 0.000 0.889 570 G HN 0.616 nan 8.290 nan 0.000 0.457 571 I N 2.398 123.138 120.570 0.283 0.000 2.390 571 I HA 0.197 4.367 4.170 -0.000 0.000 0.283 571 I C -0.324 175.993 176.117 0.332 0.000 1.016 571 I CA -0.646 60.813 61.300 0.265 0.000 1.151 571 I CB 1.742 39.902 38.000 0.266 0.000 1.293 571 I HN 0.278 nan 8.210 nan 0.000 0.458 572 L N 7.633 129.023 121.223 0.278 0.000 2.295 572 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 572 L C -0.233 176.796 176.870 0.265 0.000 1.079 572 L CA 0.165 55.176 54.840 0.284 0.000 0.830 572 L CB 0.161 42.400 42.059 0.301 0.000 1.200 572 L HN 0.496 nan 8.230 nan 0.000 0.438 573 M N 6.721 126.436 119.600 0.192 0.000 2.108 573 M HA 0.314 4.793 4.480 -0.000 0.000 0.347 573 M C -0.798 175.550 176.300 0.079 0.000 1.326 573 M CA 0.039 55.383 55.300 0.073 0.000 1.126 573 M CB 0.478 33.067 32.600 -0.018 0.000 1.606 573 M HN 0.433 nan 8.290 nan 0.000 0.462 574 L N 3.983 125.281 121.223 0.124 0.000 2.289 574 L HA 0.570 4.910 4.340 -0.000 0.000 0.285 574 L C 0.068 177.061 176.870 0.204 0.000 1.049 574 L CA -0.450 54.498 54.840 0.180 0.000 0.804 574 L CB 0.892 43.085 42.059 0.222 0.000 1.195 574 L HN 0.667 nan 8.230 nan 0.000 0.428 575 N N 1.673 120.565 118.700 0.320 0.000 2.710 575 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 575 N C 0.153 175.938 175.510 0.459 0.000 1.327 575 N CA -0.582 52.681 53.050 0.355 0.000 0.861 575 N CB 1.918 40.587 38.487 0.304 0.000 1.532 575 N HN 0.416 nan 8.380 nan 0.000 0.499 576 M N 0.635 120.542 119.600 0.511 0.000 2.319 576 M HA 0.162 4.642 4.480 -0.000 0.000 0.265 576 M C 1.136 177.580 176.300 0.240 0.000 1.068 576 M CA 1.002 56.517 55.300 0.359 0.000 1.118 576 M CB -1.612 31.290 32.600 0.503 0.000 1.395 576 M HN 0.804 nan 8.290 nan 0.000 0.435 577 G N -0.331 108.488 108.800 0.032 0.000 2.828 577 G HA2 0.057 4.017 3.960 -0.000 0.000 0.463 577 G HA3 0.057 4.017 3.960 -0.000 0.000 0.463 577 G C -0.168 174.530 174.900 -0.337 0.000 1.394 577 G CA -0.463 44.275 45.100 -0.603 0.000 0.862 577 G HN 0.812 nan 8.290 nan 0.000 0.540 578 G N -0.731 107.712 108.800 -0.595 0.000 2.704 578 G HA2 0.869 4.829 3.960 -0.000 0.000 0.293 578 G HA3 0.869 4.829 3.960 -0.000 0.000 0.293 578 G C -3.036 171.401 174.900 -0.771 0.000 1.421 578 G CA -0.153 44.486 45.100 -0.768 0.000 0.870 578 G HN 0.825 nan 8.290 nan 0.000 0.492 579 P HA 0.136 nan 4.420 nan 0.000 0.267 579 P C 0.295 177.306 177.300 -0.482 0.000 1.209 579 P CA 0.267 62.974 63.100 -0.656 0.000 0.763 579 P CB 1.892 33.169 31.700 -0.704 0.000 0.816 580 E N 1.280 121.326 120.200 -0.257 0.000 2.150 580 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 580 E C 0.898 177.411 176.600 -0.144 0.000 0.985 580 E CA 1.186 57.495 56.400 -0.152 0.000 0.814 580 E CB 0.114 29.779 29.700 -0.058 0.000 0.752 580 E HN 0.644 nan 8.360 nan 0.000 0.466 581 T N -3.633 110.829 114.554 -0.154 0.000 2.887 581 T HA 0.334 4.683 4.350 -0.000 0.000 0.292 581 T C 0.919 175.533 174.700 -0.145 0.000 1.087 581 T CA -0.806 61.226 62.100 -0.114 0.000 1.009 581 T CB 1.052 69.885 68.868 -0.058 0.000 1.203 581 T HN -0.093 nan 8.240 nan 0.000 0.518 582 L N 0.620 121.790 121.223 -0.090 0.000 2.187 582 L HA 0.086 4.426 4.340 -0.000 0.000 0.213 582 L C 2.812 179.655 176.870 -0.045 0.000 1.100 582 L CA 1.673 56.472 54.840 -0.068 0.000 0.765 582 L CB -0.850 41.198 42.059 -0.019 0.000 0.904 582 L HN 1.003 nan 8.230 nan 0.000 0.437 583 G N -0.994 107.786 108.800 -0.032 0.000 2.534 583 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 583 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 583 G C 1.078 175.984 174.900 0.009 0.000 1.128 583 G CA 0.324 45.420 45.100 -0.006 0.000 0.784 583 G HN 0.335 nan 8.290 nan 0.000 0.542 584 D N 0.207 120.592 120.400 -0.024 0.000 2.349 584 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 584 D C 2.483 178.791 176.300 0.013 0.000 1.016 584 D CA 0.030 54.028 54.000 -0.004 0.000 0.870 584 D CB 0.607 41.374 40.800 -0.056 0.000 0.917 584 D HN 0.181 nan 8.370 nan 0.000 0.524 585 V N 1.317 121.225 119.914 -0.010 0.000 2.287 585 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 585 V C 2.474 178.634 176.094 0.110 0.000 1.053 585 V CA 1.577 63.909 62.300 0.054 0.000 1.027 585 V CB -0.629 31.210 31.823 0.027 0.000 0.646 585 V HN 0.388 nan 8.190 nan 0.000 0.447 586 H N 0.541 119.619 119.070 0.013 0.000 2.290 586 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 586 H C 2.094 177.406 175.328 -0.028 0.000 1.087 586 H CA 2.328 58.368 56.048 -0.013 0.000 1.291 586 H CB -0.198 29.562 29.762 -0.003 0.000 1.369 586 H HN 0.399 nan 8.280 nan 0.000 0.492 587 D N -0.002 120.502 120.400 0.175 0.000 2.178 587 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 587 D C 2.075 178.385 176.300 0.018 0.000 0.974 587 D CA 0.560 54.625 54.000 0.109 0.000 0.841 587 D CB -0.701 40.194 40.800 0.159 0.000 0.953 587 D HN 0.336 nan 8.370 nan 0.000 0.478 588 F N 1.413 121.286 119.950 -0.128 0.000 2.102 588 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 588 F C 1.936 177.548 175.800 -0.314 0.000 1.105 588 F CA 1.197 59.103 58.000 -0.156 0.000 1.239 588 F CB -0.514 38.398 39.000 -0.147 0.000 0.991 588 F HN -0.110 nan 8.300 nan 0.000 0.474 589 L N -0.440 120.412 121.223 -0.618 0.000 2.056 589 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 589 L C 2.472 178.698 176.870 -1.073 0.000 1.078 589 L CA 0.887 55.083 54.840 -1.074 0.000 0.749 589 L CB -0.925 40.629 42.059 -0.841 0.000 0.901 589 L HN 0.278 nan 8.230 nan 0.000 0.433 590 L N 0.258 121.097 121.223 -0.642 0.000 2.012 590 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 590 L C 2.748 179.448 176.870 -0.284 0.000 1.073 590 L CA 1.794 56.397 54.840 -0.396 0.000 0.748 590 L CB -0.534 41.387 42.059 -0.230 0.000 0.891 590 L HN 0.109 nan 8.230 nan 0.000 0.431 591 R N -0.978 119.378 120.500 -0.241 0.000 2.115 591 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 591 R C 2.295 178.454 176.300 -0.234 0.000 1.111 591 R CA 1.396 57.442 56.100 -0.089 0.000 0.976 591 R CB -0.462 29.898 30.300 0.102 0.000 0.870 591 R HN 0.402 nan 8.270 nan 0.000 0.445 592 L N -0.294 120.517 121.223 -0.686 0.000 2.027 592 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 592 L C 1.861 178.550 176.870 -0.303 0.000 1.074 592 L CA 1.455 55.748 54.840 -0.912 0.000 0.745 592 L CB -0.243 41.092 42.059 -1.206 0.000 0.898 592 L HN 0.168 nan 8.230 nan 0.000 0.433 593 F N -0.934 118.849 119.950 -0.278 0.000 2.802 593 F HA -0.031 4.496 4.527 0.000 0.000 0.300 593 F C 1.653 177.399 175.800 -0.091 0.000 1.168 593 F CA -0.162 57.740 58.000 -0.163 0.000 1.433 593 F CB 0.124 39.037 39.000 -0.144 0.000 1.115 593 F HN 0.098 nan 8.300 nan 0.000 0.582 594 L N -0.763 120.502 121.223 0.070 0.000 2.766 594 L HA 0.111 4.451 4.340 -0.000 0.000 0.242 594 L C 0.273 177.186 176.870 0.072 0.000 1.136 594 L CA -0.014 54.866 54.840 0.066 0.000 0.933 594 L CB 0.135 42.223 42.059 0.048 0.000 1.241 594 L HN -0.152 nan 8.230 nan 0.000 0.522 595 D N 0.713 121.162 120.400 0.083 0.000 2.508 595 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 595 D C 1.386 177.734 176.300 0.080 0.000 1.171 595 D CA -0.023 54.046 54.000 0.116 0.000 1.006 595 D CB 0.680 41.604 40.800 0.207 0.000 1.073 595 D HN -0.145 nan 8.370 nan 0.000 0.513 596 R N 1.623 122.161 120.500 0.063 0.000 2.234 596 R HA -0.226 4.114 4.340 -0.000 0.000 0.262 596 R C 1.155 177.479 176.300 0.040 0.000 1.150 596 R CA 1.813 57.941 56.100 0.046 0.000 0.981 596 R CB -0.222 30.104 30.300 0.043 0.000 0.899 596 R HN 0.463 nan 8.270 nan 0.000 0.458 597 D N -0.381 120.049 120.400 0.049 0.000 2.088 597 D HA -0.136 4.503 4.640 -0.000 0.000 0.191 597 D C 1.829 178.142 176.300 0.021 0.000 0.992 597 D CA 1.401 55.423 54.000 0.037 0.000 0.831 597 D CB -0.310 40.518 40.800 0.045 0.000 0.973 597 D HN 0.243 nan 8.370 nan 0.000 0.447 598 L N -0.883 120.360 121.223 0.033 0.000 2.551 598 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 598 L C 1.045 177.915 176.870 -0.000 0.000 1.153 598 L CA 0.239 55.086 54.840 0.010 0.000 0.851 598 L CB -0.087 41.992 42.059 0.034 0.000 0.959 598 L HN 0.051 nan 8.230 nan 0.000 0.451 599 M N -0.912 118.695 119.600 0.012 0.000 2.465 599 M HA 0.343 4.823 4.480 -0.000 0.000 0.284 599 M C -1.510 174.791 176.300 0.002 0.000 1.212 599 M CA -0.179 55.121 55.300 0.001 0.000 0.910 599 M CB 2.788 35.397 32.600 0.014 0.000 1.725 599 M HN -0.317 nan 8.290 nan 0.000 0.477 600 T N 5.190 119.736 114.554 -0.012 0.000 2.930 600 T HA 0.646 4.996 4.350 -0.000 0.000 0.313 600 T C -1.179 173.511 174.700 -0.016 0.000 1.019 600 T CA -0.492 61.603 62.100 -0.009 0.000 1.004 600 T CB 0.581 69.442 68.868 -0.010 0.000 0.987 600 T HN 0.508 nan 8.240 nan 0.000 0.456 601 L N 4.461 125.678 121.223 -0.010 0.000 2.401 601 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 601 L C -2.280 174.588 176.870 -0.004 0.000 0.991 601 L CA -2.769 52.062 54.840 -0.015 0.000 0.818 601 L CB 2.353 44.397 42.059 -0.026 0.000 1.321 601 L HN 0.318 nan 8.230 nan 0.000 0.413 602 P HA 0.042 nan 4.420 nan 0.000 0.265 602 P C 0.520 177.822 177.300 0.003 0.000 1.193 602 P CA 0.062 63.160 63.100 -0.002 0.000 0.765 602 P CB 0.547 32.244 31.700 -0.006 0.000 0.823 603 I N -1.511 119.062 120.570 0.005 0.000 5.158 603 I HA -0.325 3.845 4.170 -0.000 0.000 0.126 603 I C 1.070 177.198 176.117 0.019 0.000 1.344 603 I CA 0.716 62.021 61.300 0.009 0.000 2.637 603 I CB -1.996 36.005 38.000 0.002 0.000 2.338 603 I HN 0.452 nan 8.210 nan 0.000 0.320 604 Q N 1.677 121.490 119.800 0.021 0.000 2.376 604 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 604 Q C 1.407 177.436 176.000 0.048 0.000 0.986 604 Q CA 2.225 58.048 55.803 0.033 0.000 0.886 604 Q CB 0.020 28.776 28.738 0.030 0.000 0.927 604 Q HN 0.822 nan 8.270 nan 0.000 0.457 605 N N -0.363 118.362 118.700 0.041 0.000 2.515 605 N HA -0.027 4.713 4.740 -0.000 0.000 0.185 605 N C 0.555 176.097 175.510 0.054 0.000 1.109 605 N CA 0.756 53.834 53.050 0.047 0.000 0.903 605 N CB 0.337 38.845 38.487 0.036 0.000 0.969 605 N HN 0.209 nan 8.380 nan 0.000 0.450 606 K N -1.030 119.401 120.400 0.052 0.000 2.474 606 K HA 0.266 4.586 4.320 -0.000 0.000 0.202 606 K C 1.347 178.001 176.600 0.090 0.000 1.248 606 K CA -0.032 56.289 56.287 0.057 0.000 0.946 606 K CB 0.527 33.040 32.500 0.022 0.000 1.102 606 K HN 0.027 nan 8.250 nan 0.000 0.541 607 L N 1.183 122.458 121.223 0.086 0.000 2.072 607 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 607 L C 2.583 179.563 176.870 0.182 0.000 1.079 607 L CA 1.174 56.095 54.840 0.135 0.000 0.752 607 L CB -0.625 41.478 42.059 0.073 0.000 0.906 607 L HN 0.157 nan 8.230 nan 0.000 0.436 608 A N 1.300 124.205 122.820 0.142 0.000 1.859 608 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 608 A C 0.068 177.778 177.584 0.211 0.000 1.209 608 A CA 2.308 54.463 52.037 0.197 0.000 0.639 608 A CB -2.131 16.964 19.000 0.158 0.000 0.835 608 A HN 0.313 nan 8.150 nan 0.000 0.450 609 P HA -0.194 nan 4.420 nan 0.000 0.217 609 P C 1.521 178.951 177.300 0.217 0.000 1.148 609 P CA 1.489 64.685 63.100 0.160 0.000 0.828 609 P CB -0.225 31.574 31.700 0.165 0.000 0.783 610 F N 1.184 121.184 119.950 0.083 0.000 2.098 610 F HA -0.079 4.447 4.527 -0.000 0.000 0.294 610 F C 2.310 178.157 175.800 0.078 0.000 1.107 610 F CA 1.089 59.132 58.000 0.071 0.000 1.234 610 F CB -1.058 37.965 39.000 0.039 0.000 1.002 610 F HN -0.304 nan 8.300 nan 0.000 0.472 611 I N 0.654 121.176 120.570 -0.080 0.000 2.208 611 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 611 I C 2.720 178.873 176.117 0.059 0.000 1.097 611 I CA 1.285 62.467 61.300 -0.197 0.000 1.363 611 I CB -1.229 36.620 38.000 -0.252 0.000 1.051 611 I HN 0.253 nan 8.210 nan 0.000 0.413 612 A N 1.079 124.036 122.820 0.228 0.000 1.908 612 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 612 A C 2.421 179.942 177.584 -0.104 0.000 1.181 612 A CA 2.212 54.236 52.037 -0.022 0.000 0.627 612 A CB -0.613 18.177 19.000 -0.350 0.000 0.818 612 A HN 0.430 nan 8.150 nan 0.000 0.445 613 K N -0.491 119.887 120.400 -0.037 0.000 2.148 613 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 613 K C 2.200 178.777 176.600 -0.038 0.000 1.050 613 K CA 1.226 57.554 56.287 0.069 0.000 0.942 613 K CB -0.144 32.436 32.500 0.133 0.000 0.724 613 K HN 0.482 nan 8.250 nan 0.000 0.446 614 R N -0.046 120.342 120.500 -0.186 0.000 2.062 614 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 614 R C 2.368 178.614 176.300 -0.090 0.000 1.128 614 R CA 1.174 57.150 56.100 -0.207 0.000 0.960 614 R CB -0.154 29.904 30.300 -0.403 0.000 0.855 614 R HN 0.147 nan 8.270 nan 0.000 0.432 615 R N -0.016 120.458 120.500 -0.043 0.000 2.240 615 R HA 0.032 4.372 4.340 -0.000 0.000 0.203 615 R C 1.958 178.264 176.300 0.009 0.000 1.011 615 R CA 0.810 56.912 56.100 0.004 0.000 1.007 615 R CB -0.023 30.325 30.300 0.080 0.000 0.911 615 R HN 0.185 nan 8.270 nan 0.000 0.468 616 T N 1.526 116.085 114.554 0.007 0.000 2.624 616 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 616 T C -1.044 173.675 174.700 0.032 0.000 1.041 616 T CA 1.541 63.659 62.100 0.031 0.000 1.159 616 T CB -0.947 67.967 68.868 0.077 0.000 0.863 616 T HN 0.184 nan 8.240 nan 0.000 0.434 617 P HA -0.114 nan 4.420 nan 0.000 0.215 617 P C 1.457 178.758 177.300 0.001 0.000 1.157 617 P CA 1.302 64.410 63.100 0.013 0.000 0.874 617 P CB -0.012 31.692 31.700 0.007 0.000 0.790 618 K N -0.607 119.789 120.400 -0.007 0.000 2.097 618 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 618 K C 1.849 178.420 176.600 -0.049 0.000 1.050 618 K CA 1.220 57.491 56.287 -0.027 0.000 0.938 618 K CB -0.322 32.163 32.500 -0.025 0.000 0.718 618 K HN -0.058 nan 8.250 nan 0.000 0.442 619 I N 1.594 122.161 120.570 -0.005 0.000 2.353 619 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 619 I C 2.201 178.378 176.117 0.100 0.000 1.119 619 I CA 1.316 62.637 61.300 0.035 0.000 1.417 619 I CB -1.235 36.842 38.000 0.129 0.000 1.078 619 I HN 0.310 nan 8.210 nan 0.000 0.421 620 Q N 0.396 120.243 119.800 0.078 0.000 2.124 620 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 620 Q C 2.106 178.131 176.000 0.042 0.000 0.977 620 Q CA 1.755 57.605 55.803 0.079 0.000 0.850 620 Q CB -0.134 28.627 28.738 0.039 0.000 0.901 620 Q HN 0.388 nan 8.270 nan 0.000 0.429 621 E N 1.093 121.283 120.200 -0.017 0.000 2.110 621 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 621 E C 1.762 178.273 176.600 -0.148 0.000 0.988 621 E CA 1.469 57.837 56.400 -0.052 0.000 0.804 621 E CB 0.044 29.716 29.700 -0.048 0.000 0.745 621 E HN 0.338 nan 8.360 nan 0.000 0.458 622 Q N -1.188 118.420 119.800 -0.320 0.000 2.046 622 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 622 Q C 1.941 177.628 176.000 -0.521 0.000 0.975 622 Q CA 1.565 56.883 55.803 -0.809 0.000 0.836 622 Q CB -0.250 27.797 28.738 -1.152 0.000 0.896 622 Q HN 0.444 nan 8.270 nan 0.000 0.428 623 Y N 0.313 120.468 120.300 -0.243 0.000 2.293 623 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 623 Y C 2.475 178.330 175.900 -0.073 0.000 1.137 623 Y CA 1.008 59.029 58.100 -0.131 0.000 1.202 623 Y CB 0.003 38.400 38.460 -0.105 0.000 0.990 623 Y HN 0.026 nan 8.280 nan 0.000 0.537 624 R N 0.424 120.963 120.500 0.065 0.000 2.096 624 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 624 R C 1.893 178.216 176.300 0.037 0.000 1.127 624 R CA 0.967 57.094 56.100 0.044 0.000 0.968 624 R CB 0.056 30.371 30.300 0.024 0.000 0.861 624 R HN 0.100 nan 8.270 nan 0.000 0.440 625 R N 0.792 121.308 120.500 0.027 0.000 2.237 625 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 625 R C 1.797 178.145 176.300 0.080 0.000 1.080 625 R CA 0.939 57.083 56.100 0.074 0.000 0.995 625 R CB -0.253 30.153 30.300 0.176 0.000 0.875 625 R HN 0.522 nan 8.270 nan 0.000 0.462 626 I N -4.843 115.766 120.570 0.064 0.000 3.974 626 I HA 0.448 4.618 4.170 -0.000 0.000 0.334 626 I C 0.693 176.852 176.117 0.070 0.000 1.437 626 I CA 0.332 61.671 61.300 0.065 0.000 1.113 626 I CB 0.889 38.921 38.000 0.054 0.000 1.063 626 I HN 0.066 nan 8.210 nan 0.000 0.400 627 G N 0.941 109.779 108.800 0.063 0.000 2.205 627 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.180 627 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.180 627 G C 0.947 175.880 174.900 0.055 0.000 1.004 627 G CA -0.407 44.726 45.100 0.055 0.000 0.670 627 G HN 1.296 nan 8.290 nan 0.000 0.496 628 G N -1.451 107.394 108.800 0.075 0.000 2.179 628 G HA2 0.497 4.457 3.960 -0.000 0.000 0.220 628 G HA3 0.497 4.457 3.960 -0.000 0.000 0.220 628 G C 1.352 176.277 174.900 0.042 0.000 0.990 628 G CA 0.853 45.987 45.100 0.057 0.000 0.646 628 G HN 2.620 nan 8.290 nan 0.000 0.517 629 G N -1.422 107.440 108.800 0.103 0.000 2.322 629 G HA2 0.608 4.568 3.960 -0.000 0.000 0.295 629 G HA3 0.608 4.568 3.960 -0.000 0.000 0.295 629 G C -0.686 174.294 174.900 0.134 0.000 1.369 629 G CA 0.603 45.705 45.100 0.003 0.000 0.821 629 G HN 1.462 nan 8.290 nan 0.000 0.536 630 S N 0.253 115.946 115.700 -0.013 0.000 2.537 630 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 630 S C -1.289 173.353 174.600 0.070 0.000 1.272 630 S CA -1.025 57.236 58.200 0.103 0.000 1.050 630 S CB 1.512 64.702 63.200 -0.017 0.000 0.961 630 S HN 0.481 nan 8.310 nan 0.000 0.496 631 P HA 0.194 nan 4.420 nan 0.000 0.268 631 P C 1.446 178.860 177.300 0.190 0.000 1.329 631 P CA -0.143 63.025 63.100 0.114 0.000 0.899 631 P CB 0.013 31.829 31.700 0.193 0.000 1.378 632 I N 0.836 121.544 120.570 0.229 0.000 2.194 632 I HA -0.280 3.889 4.170 -0.000 0.000 0.246 632 I C 2.293 178.598 176.117 0.314 0.000 1.093 632 I CA 1.696 63.169 61.300 0.287 0.000 1.355 632 I CB 0.030 38.124 38.000 0.157 0.000 1.046 632 I HN -0.105 nan 8.210 nan 0.000 0.413 633 K N 0.926 121.489 120.400 0.272 0.000 2.097 633 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 633 K C 2.045 178.747 176.600 0.169 0.000 1.050 633 K CA 1.603 58.114 56.287 0.372 0.000 0.938 633 K CB -0.130 32.584 32.500 0.356 0.000 0.718 633 K HN 0.403 nan 8.250 nan 0.000 0.442 634 I N -0.407 120.175 120.570 0.021 0.000 2.179 634 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 634 I C 1.915 177.951 176.117 -0.136 0.000 1.088 634 I CA 1.542 62.748 61.300 -0.156 0.000 1.357 634 I CB -0.326 37.432 38.000 -0.403 0.000 1.051 634 I HN 0.337 nan 8.210 nan 0.000 0.409 635 W N 0.631 121.979 121.300 0.079 0.000 2.388 635 W HA -0.150 4.510 4.660 -0.000 0.000 0.294 635 W C 2.742 179.283 176.519 0.036 0.000 1.212 635 W CA 0.911 58.291 57.345 0.058 0.000 1.271 635 W CB -0.726 28.774 29.460 0.067 0.000 1.126 635 W HN -0.016 nan 8.180 nan 0.000 0.535 636 T N -0.328 114.389 114.554 0.272 0.000 2.746 636 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 636 T C 1.809 176.495 174.700 -0.023 0.000 1.039 636 T CA 1.830 64.011 62.100 0.134 0.000 1.142 636 T CB -0.553 68.434 68.868 0.200 0.000 0.866 636 T HN 0.013 nan 8.240 nan 0.000 0.444 637 S N 0.821 116.531 115.700 0.016 0.000 2.368 637 S HA -0.070 4.399 4.470 -0.000 0.000 0.225 637 S C 2.016 176.519 174.600 -0.162 0.000 1.030 637 S CA 1.064 59.235 58.200 -0.048 0.000 0.999 637 S CB -0.197 63.050 63.200 0.079 0.000 0.844 637 S HN 0.469 nan 8.310 nan 0.000 0.459 638 K N 1.039 121.414 120.400 -0.042 0.000 2.057 638 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 638 K C 2.270 178.836 176.600 -0.057 0.000 1.050 638 K CA 1.240 57.519 56.287 -0.012 0.000 0.935 638 K CB -0.120 32.438 32.500 0.098 0.000 0.715 638 K HN 0.366 nan 8.250 nan 0.000 0.439 639 Q N -0.701 119.080 119.800 -0.032 0.000 2.124 639 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 639 Q C 2.106 177.932 176.000 -0.289 0.000 0.977 639 Q CA 1.390 57.137 55.803 -0.093 0.000 0.850 639 Q CB -0.141 28.595 28.738 -0.003 0.000 0.901 639 Q HN 0.487 nan 8.270 nan 0.000 0.429 640 G N 1.170 109.672 108.800 -0.498 0.000 2.402 640 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 640 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 640 G C 1.107 175.578 174.900 -0.716 0.000 1.162 640 G CA 0.609 45.173 45.100 -0.894 0.000 0.777 640 G HN 0.309 nan 8.290 nan 0.000 0.539 641 E N 0.254 120.145 120.200 -0.516 0.000 2.072 641 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 641 E C 2.774 179.318 176.600 -0.094 0.000 0.985 641 E CA 0.661 56.982 56.400 -0.132 0.000 0.801 641 E CB -0.305 29.377 29.700 -0.030 0.000 0.750 641 E HN 0.396 nan 8.360 nan 0.000 0.452 642 G N 1.556 110.283 108.800 -0.122 0.000 2.408 642 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 642 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 642 G C 1.544 176.373 174.900 -0.119 0.000 1.150 642 G CA 0.676 45.721 45.100 -0.093 0.000 0.776 642 G HN 0.126 nan 8.290 nan 0.000 0.542 643 M N 0.397 119.897 119.600 -0.166 0.000 2.099 643 M HA -0.054 4.426 4.480 -0.000 0.000 0.262 643 M C 2.493 178.715 176.300 -0.130 0.000 1.067 643 M CA 1.402 56.600 55.300 -0.170 0.000 1.124 643 M CB -0.164 32.320 32.600 -0.192 0.000 1.353 643 M HN 0.081 nan 8.290 nan 0.000 0.410 644 V N 0.961 120.831 119.914 -0.072 0.000 2.343 644 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 644 V C 2.360 178.431 176.094 -0.038 0.000 1.051 644 V CA 2.203 64.493 62.300 -0.016 0.000 1.036 644 V CB -0.852 31.032 31.823 0.101 0.000 0.654 644 V HN 0.535 nan 8.190 nan 0.000 0.451 645 K N -0.308 120.071 120.400 -0.034 0.000 2.074 645 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 645 K C 2.013 178.577 176.600 -0.061 0.000 1.048 645 K CA 1.612 57.880 56.287 -0.032 0.000 0.926 645 K CB -0.197 32.286 32.500 -0.029 0.000 0.713 645 K HN 0.409 nan 8.250 nan 0.000 0.444 646 L N 0.352 121.517 121.223 -0.096 0.000 2.179 646 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 646 L C 2.238 179.001 176.870 -0.178 0.000 1.096 646 L CA 0.603 55.370 54.840 -0.121 0.000 0.779 646 L CB -0.287 41.695 42.059 -0.128 0.000 0.922 646 L HN 0.190 nan 8.230 nan 0.000 0.443 647 L N -0.261 120.816 121.223 -0.244 0.000 2.093 647 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 647 L C 2.066 178.751 176.870 -0.308 0.000 1.085 647 L CA 0.951 55.532 54.840 -0.432 0.000 0.755 647 L CB -0.516 41.080 42.059 -0.772 0.000 0.904 647 L HN 0.277 nan 8.230 nan 0.000 0.435 648 D N -0.214 120.135 120.400 -0.085 0.000 2.263 648 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 648 D C 2.003 178.312 176.300 0.014 0.000 0.971 648 D CA 0.929 54.984 54.000 0.091 0.000 0.867 648 D CB 0.092 40.946 40.800 0.090 0.000 0.929 648 D HN 0.365 nan 8.370 nan 0.000 0.492 649 E N -0.324 119.843 120.200 -0.055 0.000 2.307 649 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 649 E C 2.357 178.892 176.600 -0.109 0.000 0.975 649 E CA -0.036 56.328 56.400 -0.061 0.000 0.878 649 E CB 0.198 29.862 29.700 -0.059 0.000 0.845 649 E HN 0.318 nan 8.360 nan 0.000 0.488 650 L N 0.096 121.196 121.223 -0.205 0.000 2.162 650 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 650 L C 1.287 177.922 176.870 -0.391 0.000 1.086 650 L CA 0.682 55.286 54.840 -0.393 0.000 0.778 650 L CB 0.249 41.930 42.059 -0.631 0.000 0.928 650 L HN -0.111 nan 8.230 nan 0.000 0.446 651 S N -0.148 115.437 115.700 -0.190 0.000 2.158 651 S HA 0.283 4.753 4.470 -0.000 0.000 0.160 651 S C -1.740 172.946 174.600 0.143 0.000 1.693 651 S CA -1.290 56.931 58.200 0.036 0.000 1.251 651 S CB 0.614 63.903 63.200 0.148 0.000 1.153 651 S HN -0.059 nan 8.310 nan 0.000 0.439 652 P HA -0.075 nan 4.420 nan 0.000 0.220 652 P C 0.882 178.205 177.300 0.039 0.000 1.148 652 P CA 0.868 64.004 63.100 0.059 0.000 0.803 652 P CB 0.078 31.795 31.700 0.029 0.000 0.782 653 N N -0.076 118.652 118.700 0.047 0.000 2.381 653 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 653 N C 1.391 176.901 175.510 -0.001 0.000 1.025 653 N CA 1.766 54.830 53.050 0.023 0.000 0.888 653 N CB -0.489 38.017 38.487 0.032 0.000 0.965 653 N HN 0.360 nan 8.380 nan 0.000 0.438 654 T N -3.262 111.297 114.554 0.007 0.000 3.084 654 T HA 0.537 4.887 4.350 -0.000 0.000 0.270 654 T C 0.513 174.941 174.700 -0.453 0.000 1.008 654 T CA -0.555 61.483 62.100 -0.103 0.000 0.900 654 T CB 0.422 69.318 68.868 0.047 0.000 1.084 654 T HN 0.092 nan 8.240 nan 0.000 0.538 655 A N 2.347 124.985 122.820 -0.303 0.000 2.286 655 A HA 0.743 5.063 4.320 -0.000 0.000 0.286 655 A C -2.634 174.829 177.584 -0.201 0.000 1.097 655 A CA -1.730 50.097 52.037 -0.350 0.000 0.821 655 A CB 0.060 19.057 19.000 -0.004 0.000 1.076 655 A HN 0.245 nan 8.150 nan 0.000 0.490 656 P HA 0.405 nan 4.420 nan 0.000 0.274 656 P C -0.985 176.194 177.300 -0.203 0.000 1.231 656 P CA 0.170 63.209 63.100 -0.102 0.000 0.790 656 P CB 0.474 32.151 31.700 -0.038 0.000 0.951 657 H N 0.100 119.173 119.070 0.006 0.000 2.499 657 H HA 0.588 5.144 4.556 -0.000 0.000 0.340 657 H C 0.061 175.403 175.328 0.023 0.000 1.148 657 H CA -0.468 55.595 56.048 0.025 0.000 1.215 657 H CB 1.355 31.134 29.762 0.027 0.000 1.529 657 H HN 0.220 nan 8.280 nan 0.000 0.510 658 K N 2.192 122.683 120.400 0.153 0.000 2.468 658 K HA 0.256 4.576 4.320 -0.000 0.000 0.252 658 K C -1.486 175.141 176.600 0.044 0.000 0.932 658 K CA -0.933 55.356 56.287 0.004 0.000 0.794 658 K CB 1.373 33.794 32.500 -0.131 0.000 1.241 658 K HN 0.654 nan 8.250 nan 0.000 0.428 659 Y N 1.457 121.683 120.300 -0.124 0.000 2.387 659 Y HA 0.588 5.138 4.550 -0.000 0.000 0.330 659 Y C -1.558 174.206 175.900 -0.227 0.000 1.133 659 Y CA -0.735 57.342 58.100 -0.039 0.000 1.152 659 Y CB 0.780 39.219 38.460 -0.036 0.000 1.215 659 Y HN 0.381 nan 8.280 nan 0.000 0.466 660 Y N 2.982 123.300 120.300 0.031 0.000 2.512 660 Y HA 0.596 5.146 4.550 -0.000 0.000 0.348 660 Y C -0.632 175.288 175.900 0.033 0.000 0.990 660 Y CA -1.592 56.464 58.100 -0.073 0.000 1.033 660 Y CB 1.942 40.373 38.460 -0.048 0.000 1.259 660 Y HN 0.576 nan 8.280 nan 0.000 0.461 661 I N 1.936 122.550 120.570 0.073 0.000 2.354 661 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 661 I C 0.223 176.225 176.117 -0.192 0.000 0.989 661 I CA -0.541 60.684 61.300 -0.126 0.000 1.188 661 I CB 1.517 39.310 38.000 -0.345 0.000 1.342 661 I HN 0.853 nan 8.210 nan 0.000 0.457 662 G N 6.916 115.623 108.800 -0.154 0.000 2.866 662 G HA2 0.504 4.464 3.960 -0.000 0.000 0.318 662 G HA3 0.504 4.464 3.960 -0.000 0.000 0.318 662 G C -0.749 174.167 174.900 0.026 0.000 1.336 662 G CA -0.284 44.783 45.100 -0.054 0.000 1.067 662 G HN 0.414 nan 8.290 nan 0.000 0.515 663 F N 0.998 120.982 119.950 0.057 0.000 2.384 663 F HA 0.324 4.851 4.527 -0.000 0.000 0.338 663 F C 1.690 177.466 175.800 -0.040 0.000 1.103 663 F CA -1.175 56.850 58.000 0.041 0.000 1.157 663 F CB 2.220 41.257 39.000 0.062 0.000 1.167 663 F HN 0.440 nan 8.300 nan 0.000 0.529 664 R N 1.742 122.289 120.500 0.078 0.000 2.093 664 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 664 R C 0.659 176.690 176.300 -0.447 0.000 1.101 664 R CA 1.766 57.674 56.100 -0.320 0.000 0.979 664 R CB -0.217 29.684 30.300 -0.666 0.000 0.877 664 R HN 0.729 nan 8.270 nan 0.000 0.441 665 Y N -1.097 119.313 120.300 0.184 0.000 2.500 665 Y HA 0.292 4.842 4.550 -0.000 0.000 0.246 665 Y C -0.142 175.848 175.900 0.149 0.000 1.146 665 Y CA -0.582 57.612 58.100 0.157 0.000 1.230 665 Y CB 1.136 39.720 38.460 0.208 0.000 1.214 665 Y HN -0.123 nan 8.280 nan 0.000 0.526 666 V N -4.230 115.801 119.914 0.195 0.000 3.159 666 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 666 V C -0.566 175.584 176.094 0.094 0.000 1.190 666 V CA -1.343 61.001 62.300 0.073 0.000 1.037 666 V CB 1.583 33.413 31.823 0.010 0.000 1.060 666 V HN -0.046 nan 8.190 nan 0.000 0.437 667 H N 2.463 121.658 119.070 0.208 0.000 2.764 667 H HA 0.378 4.934 4.556 0.000 0.000 0.341 667 H C -2.338 173.151 175.328 0.267 0.000 1.072 667 H CA -1.126 55.033 56.048 0.185 0.000 1.444 667 H CB 1.383 31.212 29.762 0.112 0.000 1.458 667 H HN 0.587 nan 8.280 nan 0.000 0.572 668 P HA 0.130 nan 4.420 nan 0.000 0.282 668 P C 0.029 177.408 177.300 0.130 0.000 1.274 668 P CA -0.276 62.932 63.100 0.179 0.000 0.770 668 P CB 0.831 32.554 31.700 0.040 0.000 0.867 669 L N 2.668 123.976 121.223 0.141 0.000 2.464 669 L HA 0.061 4.401 4.340 -0.000 0.000 0.264 669 L C 2.122 179.006 176.870 0.023 0.000 1.199 669 L CA -0.090 54.791 54.840 0.068 0.000 0.818 669 L CB -0.213 41.866 42.059 0.034 0.000 1.102 669 L HN 0.382 nan 8.230 nan 0.000 0.473 670 T N -0.129 114.426 114.554 0.002 0.000 2.665 670 T HA -0.205 4.144 4.350 -0.000 0.000 0.268 670 T C 1.546 176.168 174.700 -0.131 0.000 1.035 670 T CA 1.725 63.803 62.100 -0.036 0.000 1.151 670 T CB -0.145 68.703 68.868 -0.034 0.000 0.862 670 T HN 0.564 nan 8.240 nan 0.000 0.438 671 E N 1.307 121.426 120.200 -0.134 0.000 2.058 671 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 671 E C 2.318 178.767 176.600 -0.253 0.000 0.997 671 E CA 1.224 57.467 56.400 -0.261 0.000 0.801 671 E CB -0.297 29.402 29.700 -0.001 0.000 0.746 671 E HN 0.638 nan 8.360 nan 0.000 0.450 672 E N 0.416 120.575 120.200 -0.068 0.000 2.077 672 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 672 E C 2.088 178.660 176.600 -0.046 0.000 0.989 672 E CA 1.001 57.392 56.400 -0.016 0.000 0.800 672 E CB -0.224 29.517 29.700 0.069 0.000 0.746 672 E HN 0.279 nan 8.360 nan 0.000 0.452 673 A N 1.441 124.231 122.820 -0.050 0.000 1.902 673 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 673 A C 2.209 179.720 177.584 -0.121 0.000 1.181 673 A CA 1.040 53.066 52.037 -0.020 0.000 0.623 673 A CB -0.574 18.435 19.000 0.014 0.000 0.818 673 A HN 0.131 nan 8.150 nan 0.000 0.443 674 I N -0.265 120.171 120.570 -0.224 0.000 2.226 674 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 674 I C 2.450 178.428 176.117 -0.232 0.000 1.100 674 I CA 1.582 62.717 61.300 -0.275 0.000 1.374 674 I CB -0.517 37.079 38.000 -0.674 0.000 1.057 674 I HN 0.454 nan 8.210 nan 0.000 0.413 675 E N 0.595 120.653 120.200 -0.236 0.000 2.077 675 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 675 E C 2.059 178.656 176.600 -0.006 0.000 0.989 675 E CA 1.270 57.646 56.400 -0.040 0.000 0.800 675 E CB -0.189 29.523 29.700 0.020 0.000 0.746 675 E HN 0.498 nan 8.360 nan 0.000 0.452 676 E N 0.729 120.922 120.200 -0.012 0.000 2.077 676 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 676 E C 2.152 178.765 176.600 0.022 0.000 0.989 676 E CA 0.948 57.377 56.400 0.049 0.000 0.800 676 E CB 0.022 29.800 29.700 0.130 0.000 0.746 676 E HN 0.221 nan 8.360 nan 0.000 0.452 677 M N 0.153 119.636 119.600 -0.195 0.000 2.108 677 M HA -0.189 4.290 4.480 -0.000 0.000 0.261 677 M C 2.272 178.497 176.300 -0.125 0.000 1.066 677 M CA 1.565 56.621 55.300 -0.407 0.000 1.107 677 M CB -0.220 31.978 32.600 -0.671 0.000 1.356 677 M HN 0.031 nan 8.290 nan 0.000 0.406 678 E N 0.393 120.574 120.200 -0.031 0.000 2.077 678 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 678 E C 2.007 178.633 176.600 0.044 0.000 0.989 678 E CA 1.315 57.748 56.400 0.054 0.000 0.800 678 E CB 0.102 29.885 29.700 0.139 0.000 0.746 678 E HN 0.335 nan 8.360 nan 0.000 0.452 679 R N 0.346 120.871 120.500 0.042 0.000 2.096 679 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 679 R C 1.244 177.568 176.300 0.040 0.000 1.127 679 R CA 1.311 57.437 56.100 0.043 0.000 0.968 679 R CB -0.156 30.171 30.300 0.045 0.000 0.861 679 R HN 0.200 nan 8.270 nan 0.000 0.440 680 D N 0.050 120.479 120.400 0.049 0.000 2.378 680 D HA 0.001 4.641 4.640 -0.000 0.000 0.227 680 D C 0.724 177.041 176.300 0.029 0.000 1.012 680 D CA 0.816 54.850 54.000 0.055 0.000 0.905 680 D CB -0.097 40.777 40.800 0.123 0.000 0.895 680 D HN 0.390 nan 8.370 nan 0.000 0.532 681 G N 1.436 110.246 108.800 0.018 0.000 2.371 681 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.299 681 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.299 681 G C 0.190 175.083 174.900 -0.012 0.000 1.014 681 G CA -0.012 45.092 45.100 0.006 0.000 1.097 681 G HN 0.318 nan 8.290 nan 0.000 0.512 682 L N -0.626 120.578 121.223 -0.032 0.000 2.436 682 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 682 L C 1.730 178.555 176.870 -0.075 0.000 1.168 682 L CA -0.612 54.193 54.840 -0.058 0.000 0.815 682 L CB 0.597 42.597 42.059 -0.098 0.000 1.109 682 L HN 0.327 nan 8.230 nan 0.000 0.462 683 E N 1.664 121.818 120.200 -0.076 0.000 2.076 683 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 683 E C 0.091 176.629 176.600 -0.103 0.000 0.979 683 E CA 0.755 57.111 56.400 -0.073 0.000 0.807 683 E CB 0.271 29.934 29.700 -0.061 0.000 0.761 683 E HN 0.528 nan 8.360 nan 0.000 0.454 684 R N -0.226 120.198 120.500 -0.127 0.000 2.725 684 R HA 0.714 5.054 4.340 -0.000 0.000 0.277 684 R C -1.427 174.716 176.300 -0.261 0.000 0.987 684 R CA -0.782 55.214 56.100 -0.172 0.000 0.901 684 R CB 1.741 31.988 30.300 -0.088 0.000 1.207 684 R HN -0.071 nan 8.270 nan 0.000 0.463 685 A N 3.680 126.214 122.820 -0.477 0.000 2.342 685 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 685 A C -0.633 176.736 177.584 -0.358 0.000 1.125 685 A CA -1.017 50.604 52.037 -0.692 0.000 0.785 685 A CB 0.960 18.925 19.000 -1.724 0.000 1.221 685 A HN 0.713 nan 8.150 nan 0.000 0.463 686 I N 2.341 122.857 120.570 -0.090 0.000 2.382 686 I HA 0.407 4.576 4.170 -0.000 0.000 0.285 686 I C 0.572 176.855 176.117 0.277 0.000 1.007 686 I CA -0.462 60.923 61.300 0.141 0.000 1.142 686 I CB 1.839 39.889 38.000 0.083 0.000 1.289 686 I HN 0.718 nan 8.210 nan 0.000 0.453 687 A N 7.596 130.708 122.820 0.487 0.000 2.457 687 A HA 0.282 4.602 4.320 -0.000 0.000 0.298 687 A C -0.567 177.212 177.584 0.324 0.000 1.288 687 A CA 0.020 52.354 52.037 0.495 0.000 0.956 687 A CB -0.258 19.078 19.000 0.560 0.000 1.135 687 A HN 0.744 nan 8.150 nan 0.000 0.535 688 F N 3.978 124.002 119.950 0.124 0.000 2.293 688 F HA 0.251 4.778 4.527 -0.000 0.000 0.370 688 F C 0.782 176.666 175.800 0.140 0.000 1.090 688 F CA -0.696 57.332 58.000 0.047 0.000 1.133 688 F CB 0.720 39.697 39.000 -0.038 0.000 1.360 688 F HN 0.518 nan 8.300 nan 0.000 0.489 689 T N 4.079 118.960 114.554 0.545 0.000 2.916 689 T HA -0.002 4.348 4.350 -0.000 0.000 0.303 689 T C 0.893 175.811 174.700 0.363 0.000 1.025 689 T CA -0.257 62.093 62.100 0.416 0.000 1.142 689 T CB 0.973 70.115 68.868 0.455 0.000 0.947 689 T HN 0.653 nan 8.240 nan 0.000 0.544 690 Q N 3.222 123.082 119.800 0.101 0.000 2.320 690 Q HA 0.103 4.443 4.340 -0.000 0.000 0.201 690 Q C -0.786 175.099 176.000 -0.192 0.000 0.910 690 Q CA 0.360 56.133 55.803 -0.049 0.000 0.946 690 Q CB 0.093 28.674 28.738 -0.261 0.000 1.062 690 Q HN 0.729 nan 8.270 nan 0.000 0.503 691 Y N 0.561 120.889 120.300 0.046 0.000 2.404 691 Y HA 0.185 4.735 4.550 0.000 0.000 0.344 691 Y C -1.398 174.327 175.900 -0.292 0.000 0.970 691 Y CA -2.243 55.808 58.100 -0.082 0.000 1.180 691 Y CB 1.200 39.670 38.460 0.017 0.000 1.138 691 Y HN 0.023 nan 8.280 nan 0.000 0.510 692 P HA -0.142 nan 4.420 nan 0.000 0.217 692 P C -0.520 176.556 177.300 -0.374 0.000 1.150 692 P CA 1.372 63.789 63.100 -1.138 0.000 0.832 692 P CB 0.333 31.483 31.700 -0.917 0.000 0.787 693 Q N -1.375 118.406 119.800 -0.031 0.000 2.307 693 Q HA 0.310 4.649 4.340 -0.000 0.000 0.262 693 Q C -0.850 175.331 176.000 0.301 0.000 0.961 693 Q CA -0.651 55.243 55.803 0.151 0.000 0.882 693 Q CB 0.592 29.416 28.738 0.144 0.000 1.264 693 Q HN 0.112 nan 8.270 nan 0.000 0.446 694 Y N 1.546 121.948 120.300 0.170 0.000 2.465 694 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 694 Y C -0.209 175.788 175.900 0.162 0.000 1.102 694 Y CA 0.518 58.707 58.100 0.148 0.000 1.358 694 Y CB 0.712 39.237 38.460 0.108 0.000 1.213 694 Y HN 0.591 nan 8.280 nan 0.000 0.525 695 S N 4.343 119.759 115.700 -0.474 0.000 2.541 695 S HA 0.284 4.754 4.470 -0.000 0.000 0.280 695 S C 0.197 174.387 174.600 -0.683 0.000 1.112 695 S CA -0.925 57.038 58.200 -0.394 0.000 0.925 695 S CB 0.709 63.609 63.200 -0.500 0.000 1.067 695 S HN 0.949 nan 8.310 nan 0.000 0.479 696 C N 2.588 121.694 119.300 -0.322 0.000 2.432 696 C HA 0.039 4.499 4.460 -0.000 0.000 0.282 696 C C 2.519 177.374 174.990 -0.226 0.000 1.388 696 C CA 0.771 59.666 59.018 -0.206 0.000 1.777 696 C CB -1.443 26.292 27.740 -0.009 0.000 1.882 696 C HN 0.864 nan 8.230 nan 0.000 0.520 697 S N 0.454 115.993 115.700 -0.268 0.000 2.496 697 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 697 S C 1.739 176.171 174.600 -0.279 0.000 0.996 697 S CA 1.493 59.555 58.200 -0.230 0.000 0.927 697 S CB -0.175 62.880 63.200 -0.243 0.000 0.774 697 S HN 0.914 nan 8.310 nan 0.000 0.524 698 T N -1.212 113.074 114.554 -0.446 0.000 3.518 698 T HA 0.083 4.433 4.350 -0.000 0.000 0.211 698 T C 1.826 176.275 174.700 -0.418 0.000 0.940 698 T CA 0.678 62.426 62.100 -0.587 0.000 1.307 698 T CB -1.038 67.094 68.868 -1.226 0.000 1.392 698 T HN 0.046 nan 8.240 nan 0.000 0.382 699 T N 1.755 116.030 114.554 -0.465 0.000 2.720 699 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 699 T C 2.206 176.809 174.700 -0.163 0.000 1.037 699 T CA 1.605 63.586 62.100 -0.199 0.000 1.144 699 T CB -1.175 67.593 68.868 -0.166 0.000 0.864 699 T HN 0.615 nan 8.240 nan 0.000 0.444 700 G N 0.642 109.225 108.800 -0.362 0.000 2.440 700 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 700 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 700 G C 1.860 176.756 174.900 -0.007 0.000 1.154 700 G CA 1.323 46.381 45.100 -0.071 0.000 0.767 700 G HN 0.533 nan 8.290 nan 0.000 0.552 701 S N 0.106 115.769 115.700 -0.062 0.000 2.368 701 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 701 S C 2.645 177.246 174.600 0.001 0.000 1.030 701 S CA 1.932 60.121 58.200 -0.018 0.000 0.999 701 S CB -0.418 62.765 63.200 -0.028 0.000 0.844 701 S HN 0.287 nan 8.310 nan 0.000 0.459 702 S N 1.166 116.870 115.700 0.005 0.000 2.382 702 S HA 0.094 4.564 4.470 -0.000 0.000 0.228 702 S C 1.755 176.405 174.600 0.082 0.000 1.027 702 S CA 1.214 59.441 58.200 0.046 0.000 0.991 702 S CB -0.397 62.867 63.200 0.106 0.000 0.823 702 S HN 0.478 nan 8.310 nan 0.000 0.469 703 L N 1.434 122.726 121.223 0.115 0.000 2.109 703 L HA -0.077 4.262 4.340 -0.000 0.000 0.207 703 L C 2.068 179.041 176.870 0.171 0.000 1.086 703 L CA 0.776 55.732 54.840 0.193 0.000 0.760 703 L CB -0.656 41.528 42.059 0.207 0.000 0.910 703 L HN 0.238 nan 8.230 nan 0.000 0.437 704 N N 0.617 119.392 118.700 0.126 0.000 2.223 704 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 704 N C 1.856 177.420 175.510 0.090 0.000 1.016 704 N CA 1.471 54.598 53.050 0.128 0.000 0.863 704 N CB -0.256 38.295 38.487 0.105 0.000 0.983 704 N HN 0.296 nan 8.380 nan 0.000 0.429 705 A N 0.737 123.579 122.820 0.038 0.000 1.969 705 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 705 A C 2.248 179.800 177.584 -0.053 0.000 1.169 705 A CA 0.747 52.782 52.037 -0.003 0.000 0.635 705 A CB -0.490 18.500 19.000 -0.017 0.000 0.810 705 A HN 0.225 nan 8.150 nan 0.000 0.445 706 I N -2.027 118.485 120.570 -0.096 0.000 2.286 706 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 706 I C 2.453 178.329 176.117 -0.402 0.000 1.104 706 I CA 1.465 62.609 61.300 -0.259 0.000 1.397 706 I CB -0.433 37.353 38.000 -0.357 0.000 1.072 706 I HN 0.541 nan 8.210 nan 0.000 0.417 707 Y N 2.195 122.149 120.300 -0.577 0.000 2.114 707 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 707 Y C 2.711 178.460 175.900 -0.252 0.000 1.143 707 Y CA 1.421 59.115 58.100 -0.676 0.000 1.135 707 Y CB -0.396 37.810 38.460 -0.423 0.000 0.980 707 Y HN -0.088 nan 8.280 nan 0.000 0.499 708 R N -0.878 119.381 120.500 -0.402 0.000 2.117 708 R HA -0.254 4.086 4.340 -0.000 0.000 0.243 708 R C 2.163 178.290 176.300 -0.289 0.000 1.143 708 R CA 1.832 57.700 56.100 -0.387 0.000 0.968 708 R CB -1.096 29.141 30.300 -0.105 0.000 0.863 708 R HN 0.536 nan 8.270 nan 0.000 0.444 709 Y N 0.539 120.648 120.300 -0.319 0.000 2.070 709 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 709 Y C 1.894 177.594 175.900 -0.334 0.000 1.148 709 Y CA 1.655 59.561 58.100 -0.322 0.000 1.125 709 Y CB -0.728 37.487 38.460 -0.407 0.000 0.975 709 Y HN -0.004 nan 8.280 nan 0.000 0.492 710 Y N 0.277 120.405 120.300 -0.286 0.000 2.293 710 Y HA -0.219 4.330 4.550 -0.000 0.000 0.291 710 Y C 2.762 178.475 175.900 -0.312 0.000 1.137 710 Y CA 1.640 59.571 58.100 -0.282 0.000 1.202 710 Y CB -0.573 37.858 38.460 -0.049 0.000 0.990 710 Y HN 0.324 nan 8.280 nan 0.000 0.537 711 N N 0.394 118.925 118.700 -0.282 0.000 2.142 711 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 711 N C 1.983 177.355 175.510 -0.230 0.000 1.023 711 N CA 1.231 54.099 53.050 -0.304 0.000 0.852 711 N CB -0.071 38.057 38.487 -0.599 0.000 0.998 711 N HN 0.491 nan 8.380 nan 0.000 0.424 712 Q N 0.597 120.234 119.800 -0.271 0.000 2.016 712 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 712 Q C 1.826 177.691 176.000 -0.226 0.000 0.978 712 Q CA 1.102 56.777 55.803 -0.213 0.000 0.833 712 Q CB -0.107 28.511 28.738 -0.199 0.000 0.895 712 Q HN 0.136 nan 8.270 nan 0.000 0.427 713 V N 1.105 120.803 119.914 -0.360 0.000 3.488 713 V HA 0.003 4.123 4.120 -0.000 0.000 0.273 713 V C 0.790 176.772 176.094 -0.186 0.000 1.209 713 V CA 1.179 63.276 62.300 -0.338 0.000 1.179 713 V CB -1.324 30.128 31.823 -0.619 0.000 0.842 713 V HN 0.701 nan 8.190 nan 0.000 0.515 714 G N 1.322 110.039 108.800 -0.139 0.000 2.421 714 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.300 714 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.300 714 G C 0.231 175.117 174.900 -0.024 0.000 0.974 714 G CA 1.001 46.061 45.100 -0.067 0.000 1.062 714 G HN 0.605 nan 8.290 nan 0.000 0.514 715 R N -1.504 119.003 120.500 0.012 0.000 2.831 715 R HA 0.626 4.966 4.340 -0.000 0.000 0.266 715 R C -0.448 175.947 176.300 0.158 0.000 1.051 715 R CA -1.167 54.981 56.100 0.080 0.000 0.943 715 R CB 1.203 31.557 30.300 0.090 0.000 1.228 715 R HN 0.137 nan 8.270 nan 0.000 0.467 716 K N 1.299 121.775 120.400 0.126 0.000 2.123 716 K HA 0.414 4.734 4.320 -0.000 0.000 0.259 716 K C -2.601 174.041 176.600 0.069 0.000 0.960 716 K CA -1.913 54.408 56.287 0.057 0.000 0.872 716 K CB 1.164 33.674 32.500 0.017 0.000 1.079 716 K HN 0.112 nan 8.250 nan 0.000 0.440 717 P HA 0.040 nan 4.420 nan 0.000 0.267 717 P C -0.251 177.104 177.300 0.092 0.000 1.205 717 P CA -0.086 62.965 63.100 -0.082 0.000 0.765 717 P CB 0.801 32.335 31.700 -0.278 0.000 0.828 718 T N -0.641 114.023 114.554 0.183 0.000 3.129 718 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 718 T C 0.705 175.436 174.700 0.053 0.000 1.117 718 T CA 0.224 62.385 62.100 0.102 0.000 1.034 718 T CB -0.572 68.361 68.868 0.109 0.000 0.968 718 T HN 0.361 nan 8.240 nan 0.000 0.526 719 M N -0.673 118.957 119.600 0.050 0.000 2.690 719 M HA 0.622 5.102 4.480 -0.000 0.000 0.302 719 M C -0.706 175.546 176.300 -0.080 0.000 1.234 719 M CA -1.347 53.918 55.300 -0.059 0.000 0.853 719 M CB 1.956 34.456 32.600 -0.166 0.000 1.748 719 M HN -0.355 nan 8.290 nan 0.000 0.469 720 K N 1.422 121.750 120.400 -0.119 0.000 2.276 720 K HA 0.283 4.603 4.320 -0.000 0.000 0.285 720 K C -1.996 174.548 176.600 -0.094 0.000 1.062 720 K CA 0.199 56.448 56.287 -0.063 0.000 0.918 720 K CB 0.428 32.901 32.500 -0.045 0.000 1.055 720 K HN 0.758 nan 8.250 nan 0.000 0.477 721 W N 1.534 122.830 121.300 -0.007 0.000 2.497 721 W HA 0.352 5.012 4.660 0.000 0.000 0.359 721 W C 0.265 176.910 176.519 0.210 0.000 1.131 721 W CA 0.059 57.473 57.345 0.114 0.000 1.280 721 W CB 1.503 31.021 29.460 0.096 0.000 1.319 721 W HN 0.696 nan 8.180 nan 0.000 0.626 722 S N -0.014 116.121 115.700 0.724 0.000 2.595 722 S HA 0.645 5.114 4.470 -0.000 0.000 0.270 722 S C -1.212 173.737 174.600 0.581 0.000 1.145 722 S CA -0.946 57.638 58.200 0.639 0.000 0.825 722 S CB 1.727 65.214 63.200 0.478 0.000 1.107 722 S HN 0.488 nan 8.310 nan 0.000 0.461 723 T N 0.604 115.328 114.554 0.284 0.000 2.909 723 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 723 T C -1.473 173.124 174.700 -0.172 0.000 1.073 723 T CA -0.738 61.342 62.100 -0.034 0.000 0.999 723 T CB 0.903 69.492 68.868 -0.466 0.000 1.098 723 T HN 0.670 nan 8.240 nan 0.000 0.477 724 I N 5.163 125.583 120.570 -0.251 0.000 2.361 724 I HA 0.262 4.432 4.170 -0.000 0.000 0.282 724 I C 1.014 177.201 176.117 0.115 0.000 1.075 724 I CA -0.513 60.649 61.300 -0.229 0.000 1.205 724 I CB 0.959 38.609 38.000 -0.583 0.000 1.406 724 I HN 0.739 nan 8.210 nan 0.000 0.481 725 D N 6.453 126.934 120.400 0.135 0.000 2.349 725 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 725 D C 0.550 177.093 176.300 0.406 0.000 1.016 725 D CA 0.108 54.258 54.000 0.251 0.000 0.870 725 D CB 0.608 41.481 40.800 0.121 0.000 0.917 725 D HN 0.549 nan 8.370 nan 0.000 0.524 726 R N -0.940 119.820 120.500 0.433 0.000 2.753 726 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 726 R C -1.756 174.882 176.300 0.563 0.000 1.034 726 R CA -1.022 55.333 56.100 0.425 0.000 0.869 726 R CB 0.195 30.663 30.300 0.280 0.000 1.264 726 R HN 0.145 nan 8.270 nan 0.000 0.481 727 W N 0.712 122.135 121.300 0.206 0.000 0.818 727 W HA 0.236 4.896 4.660 0.000 0.000 0.322 727 W C -2.654 173.992 176.519 0.211 0.000 0.895 727 W CA -1.488 55.975 57.345 0.197 0.000 1.174 727 W CB -0.247 29.330 29.460 0.196 0.000 1.212 727 W HN 0.510 nan 8.180 nan 0.000 0.497 728 P HA -0.126 nan 4.420 nan 0.000 0.222 728 P C 1.233 178.613 177.300 0.133 0.000 1.147 728 P CA 2.254 65.391 63.100 0.062 0.000 0.790 728 P CB 0.047 31.778 31.700 0.052 0.000 0.780 729 T N -5.625 109.046 114.554 0.196 0.000 3.200 729 T HA 0.054 4.404 4.350 -0.000 0.000 0.284 729 T C 0.633 175.470 174.700 0.230 0.000 1.009 729 T CA -0.522 61.683 62.100 0.176 0.000 0.907 729 T CB -1.116 67.818 68.868 0.111 0.000 1.120 729 T HN 0.106 nan 8.240 nan 0.000 0.534 730 H N 2.657 121.885 119.070 0.263 0.000 3.125 730 H HA -0.052 4.504 4.556 -0.000 0.000 0.310 730 H C 1.571 177.010 175.328 0.185 0.000 0.980 730 H CA 1.380 57.582 56.048 0.257 0.000 1.422 730 H CB 0.605 30.546 29.762 0.299 0.000 1.432 730 H HN 0.748 nan 8.280 nan 0.000 0.577 731 H N 3.410 122.282 119.070 -0.330 0.000 2.394 731 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 731 H C 1.725 177.046 175.328 -0.011 0.000 1.113 731 H CA 1.812 57.767 56.048 -0.155 0.000 1.277 731 H CB -0.032 29.615 29.762 -0.192 0.000 1.370 731 H HN 0.534 nan 8.280 nan 0.000 0.506 732 L N -0.373 120.558 121.223 -0.486 0.000 2.240 732 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 732 L C 2.410 179.326 176.870 0.076 0.000 1.106 732 L CA 0.452 55.209 54.840 -0.138 0.000 0.793 732 L CB -0.156 41.833 42.059 -0.117 0.000 0.927 732 L HN 0.294 nan 8.230 nan 0.000 0.446 733 L N -0.085 121.282 121.223 0.240 0.000 2.056 733 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 733 L C 2.368 179.274 176.870 0.060 0.000 1.078 733 L CA 1.635 56.577 54.840 0.170 0.000 0.749 733 L CB -0.272 42.016 42.059 0.381 0.000 0.901 733 L HN 0.032 nan 8.230 nan 0.000 0.433 734 I N -0.203 120.467 120.570 0.167 0.000 2.226 734 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 734 I C 2.565 178.753 176.117 0.118 0.000 1.100 734 I CA 1.452 62.865 61.300 0.187 0.000 1.374 734 I CB -1.448 36.631 38.000 0.131 0.000 1.057 734 I HN 0.549 nan 8.210 nan 0.000 0.413 735 Q N -0.058 119.778 119.800 0.060 0.000 2.124 735 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 735 Q C 2.611 178.610 176.000 -0.001 0.000 0.977 735 Q CA 1.994 57.819 55.803 0.036 0.000 0.850 735 Q CB 0.061 28.816 28.738 0.028 0.000 0.901 735 Q HN 0.504 nan 8.270 nan 0.000 0.429 736 C N -0.236 119.015 119.300 -0.082 0.000 2.432 736 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 736 C C 2.295 177.121 174.990 -0.273 0.000 1.249 736 C CA 0.649 59.520 59.018 -0.244 0.000 1.725 736 C CB -1.228 26.278 27.740 -0.390 0.000 2.028 736 C HN 0.568 nan 8.230 nan 0.000 0.477 737 F N 1.341 121.211 119.950 -0.134 0.000 2.069 737 F HA -0.201 4.326 4.527 0.000 0.000 0.298 737 F C 2.629 178.420 175.800 -0.015 0.000 1.113 737 F CA 1.306 59.254 58.000 -0.086 0.000 1.214 737 F CB -0.588 38.402 39.000 -0.017 0.000 0.978 737 F HN 0.181 nan 8.300 nan 0.000 0.474 738 A N 0.054 122.993 122.820 0.198 0.000 1.908 738 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 738 A C 1.809 179.452 177.584 0.098 0.000 1.181 738 A CA 2.241 54.348 52.037 0.116 0.000 0.627 738 A CB -0.848 18.193 19.000 0.069 0.000 0.818 738 A HN 0.310 nan 8.150 nan 0.000 0.445 739 D N -0.971 119.484 120.400 0.092 0.000 2.117 739 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 739 D C 1.719 178.133 176.300 0.189 0.000 0.987 739 D CA 1.389 55.457 54.000 0.113 0.000 0.829 739 D CB -0.597 40.271 40.800 0.113 0.000 0.961 739 D HN 0.738 nan 8.370 nan 0.000 0.460 740 H N -0.287 118.799 119.070 0.026 0.000 2.462 740 H HA 0.056 4.612 4.556 -0.000 0.000 0.292 740 H C 2.190 177.528 175.328 0.017 0.000 1.049 740 H CA 0.216 56.274 56.048 0.017 0.000 1.334 740 H CB 0.415 30.194 29.762 0.028 0.000 1.404 740 H HN 0.131 nan 8.280 nan 0.000 0.544 741 I N 0.637 121.301 120.570 0.157 0.000 2.233 741 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 741 I C 2.186 178.323 176.117 0.032 0.000 1.093 741 I CA 0.818 62.159 61.300 0.068 0.000 1.380 741 I CB -0.090 37.933 38.000 0.038 0.000 1.067 741 I HN 0.204 nan 8.210 nan 0.000 0.413 742 L N 1.137 122.378 121.223 0.031 0.000 2.046 742 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 742 L C 2.661 179.509 176.870 -0.037 0.000 1.077 742 L CA 1.625 56.466 54.840 0.002 0.000 0.747 742 L CB -0.620 41.445 42.059 0.010 0.000 0.896 742 L HN 0.340 nan 8.230 nan 0.000 0.432 743 K N -0.310 120.056 120.400 -0.057 0.000 2.217 743 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 743 K C 1.850 178.250 176.600 -0.334 0.000 1.051 743 K CA 1.277 57.458 56.287 -0.177 0.000 0.952 743 K CB -0.074 32.337 32.500 -0.150 0.000 0.736 743 K HN 0.042 nan 8.250 nan 0.000 0.453 744 E N 1.469 121.582 120.200 -0.145 0.000 2.158 744 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 744 E C 1.838 178.493 176.600 0.093 0.000 0.982 744 E CA 0.658 57.021 56.400 -0.061 0.000 0.823 744 E CB -0.125 29.614 29.700 0.066 0.000 0.766 744 E HN 0.351 nan 8.360 nan 0.000 0.468 745 L N 0.590 121.871 121.223 0.097 0.000 2.201 745 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 745 L C 1.506 178.472 176.870 0.160 0.000 1.105 745 L CA 0.972 55.917 54.840 0.176 0.000 0.775 745 L CB -0.204 41.865 42.059 0.016 0.000 0.913 745 L HN 0.127 nan 8.230 nan 0.000 0.440 746 D N -0.875 119.518 120.400 -0.012 0.000 2.312 746 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 746 D C 1.590 177.922 176.300 0.054 0.000 0.964 746 D CA 0.997 54.981 54.000 -0.026 0.000 0.877 746 D CB 0.063 40.790 40.800 -0.122 0.000 0.924 746 D HN 0.540 nan 8.370 nan 0.000 0.515 747 H N -1.607 117.512 119.070 0.082 0.000 2.548 747 H HA 0.099 4.654 4.556 -0.000 0.000 0.265 747 H C 0.187 175.481 175.328 -0.056 0.000 0.969 747 H CA -0.529 55.508 56.048 -0.019 0.000 1.155 747 H CB 0.328 30.029 29.762 -0.100 0.000 1.394 747 H HN -0.021 nan 8.280 nan 0.000 0.570 748 F N 1.304 121.304 119.950 0.083 0.000 2.371 748 F HA 0.236 4.763 4.527 -0.000 0.000 0.329 748 F C -1.806 174.013 175.800 0.032 0.000 1.107 748 F CA -2.918 55.107 58.000 0.042 0.000 1.137 748 F CB 0.507 39.517 39.000 0.016 0.000 1.214 748 F HN -0.129 nan 8.300 nan 0.000 0.536 749 P HA -0.039 nan 4.420 nan 0.000 0.264 749 P C 0.642 178.014 177.300 0.121 0.000 1.193 749 P CA -0.051 63.124 63.100 0.125 0.000 0.763 749 P CB 0.571 32.328 31.700 0.095 0.000 0.810 750 L N 4.622 125.895 121.223 0.083 0.000 2.129 750 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 750 L C 1.873 178.767 176.870 0.041 0.000 1.087 750 L CA 1.880 56.756 54.840 0.059 0.000 0.757 750 L CB -1.033 41.051 42.059 0.043 0.000 0.896 750 L HN 0.447 nan 8.230 nan 0.000 0.434 751 E N -0.569 119.655 120.200 0.041 0.000 2.409 751 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 751 E C 1.392 178.004 176.600 0.020 0.000 1.024 751 E CA 1.121 57.537 56.400 0.026 0.000 0.861 751 E CB -0.239 29.477 29.700 0.025 0.000 0.788 751 E HN 0.555 nan 8.360 nan 0.000 0.521 752 K N 0.139 120.558 120.400 0.031 0.000 2.402 752 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 752 K C 1.853 178.415 176.600 -0.064 0.000 1.056 752 K CA -0.377 55.913 56.287 0.005 0.000 1.069 752 K CB 0.568 33.099 32.500 0.052 0.000 0.888 752 K HN -0.092 nan 8.250 nan 0.000 0.546 753 R N 1.229 121.702 120.500 -0.046 0.000 2.096 753 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 753 R C 1.623 177.839 176.300 -0.140 0.000 1.139 753 R CA 2.380 58.416 56.100 -0.107 0.000 0.952 753 R CB -0.157 30.124 30.300 -0.032 0.000 0.854 753 R HN 0.188 nan 8.270 nan 0.000 0.436 754 S N -0.456 115.196 115.700 -0.080 0.000 2.562 754 S HA -0.050 4.420 4.470 -0.000 0.000 0.221 754 S C 1.438 175.993 174.600 -0.076 0.000 0.975 754 S CA 0.751 58.911 58.200 -0.067 0.000 0.918 754 S CB 0.381 63.562 63.200 -0.032 0.000 0.772 754 S HN 0.349 nan 8.310 nan 0.000 0.531 755 E N 1.621 121.764 120.200 -0.096 0.000 2.447 755 E HA 0.156 4.505 4.350 -0.000 0.000 0.195 755 E C 0.121 176.640 176.600 -0.135 0.000 1.028 755 E CA -0.093 56.255 56.400 -0.087 0.000 0.876 755 E CB -0.147 29.517 29.700 -0.060 0.000 0.885 755 E HN 0.319 nan 8.360 nan 0.000 0.500 756 V N 1.424 121.195 119.914 -0.239 0.000 2.673 756 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 756 V C 0.223 176.193 176.094 -0.207 0.000 1.046 756 V CA -0.078 62.012 62.300 -0.350 0.000 1.126 756 V CB 1.237 32.638 31.823 -0.703 0.000 0.934 756 V HN 0.004 nan 8.190 nan 0.000 0.487 757 V N 6.661 126.481 119.914 -0.157 0.000 2.398 757 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 757 V C 0.076 176.114 176.094 -0.094 0.000 1.026 757 V CA -0.443 61.805 62.300 -0.086 0.000 0.868 757 V CB 1.615 33.405 31.823 -0.055 0.000 0.982 757 V HN 0.624 nan 8.190 nan 0.000 0.443 758 I N 6.058 126.587 120.570 -0.070 0.000 2.325 758 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 758 I C -0.357 175.667 176.117 -0.154 0.000 1.019 758 I CA -0.141 61.058 61.300 -0.168 0.000 1.302 758 I CB 0.869 38.726 38.000 -0.239 0.000 1.401 758 I HN 0.334 nan 8.210 nan 0.000 0.485 759 L N 7.241 128.335 121.223 -0.215 0.000 2.295 759 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 759 L C -0.661 176.061 176.870 -0.247 0.000 1.018 759 L CA -0.513 54.244 54.840 -0.139 0.000 0.841 759 L CB 0.677 42.684 42.059 -0.086 0.000 1.218 759 L HN 0.425 nan 8.230 nan 0.000 0.424 760 F N 1.744 121.633 119.950 -0.102 0.000 2.467 760 F HA 0.207 4.733 4.527 -0.000 0.000 0.362 760 F C 0.881 176.546 175.800 -0.224 0.000 1.090 760 F CA 0.351 58.242 58.000 -0.183 0.000 1.202 760 F CB 1.409 40.264 39.000 -0.241 0.000 1.113 760 F HN 0.311 nan 8.300 nan 0.000 0.541 761 S N 2.732 118.406 115.700 -0.043 0.000 2.502 761 S HA 0.878 5.347 4.470 -0.000 0.000 0.304 761 S C -0.820 173.772 174.600 -0.013 0.000 1.097 761 S CA -0.456 57.702 58.200 -0.069 0.000 1.045 761 S CB 0.867 64.065 63.200 -0.002 0.000 1.019 761 S HN 0.809 nan 8.310 nan 0.000 0.481 762 A N 3.178 125.981 122.820 -0.028 0.000 2.454 762 A HA 0.604 4.924 4.320 -0.000 0.000 0.302 762 A C -0.817 177.072 177.584 0.507 0.000 1.079 762 A CA -0.724 51.446 52.037 0.220 0.000 0.731 762 A CB 0.616 19.673 19.000 0.094 0.000 1.299 762 A HN 1.011 nan 8.150 nan 0.000 0.413 763 H N 1.039 120.416 119.070 0.512 0.000 3.034 763 H HA 0.295 4.851 4.556 -0.000 0.000 0.324 763 H C 0.990 176.719 175.328 0.669 0.000 1.015 763 H CA 1.334 57.670 56.048 0.479 0.000 1.429 763 H CB 0.613 30.593 29.762 0.364 0.000 1.429 763 H HN 0.723 nan 8.280 nan 0.000 0.585 764 S N 3.593 119.759 115.700 0.776 0.000 2.626 764 S HA 0.368 4.838 4.470 -0.000 0.000 0.257 764 S C -0.556 174.475 174.600 0.718 0.000 1.288 764 S CA -0.656 57.993 58.200 0.748 0.000 0.980 764 S CB 0.317 63.903 63.200 0.644 0.000 0.975 764 S HN 0.559 nan 8.310 nan 0.000 0.577 765 L N 1.696 123.121 121.223 0.336 0.000 2.409 765 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 765 L C -2.602 173.976 176.870 -0.486 0.000 0.992 765 L CA -2.422 52.353 54.840 -0.107 0.000 0.817 765 L CB 2.196 44.165 42.059 -0.149 0.000 1.350 765 L HN 0.459 nan 8.230 nan 0.000 0.411 766 P HA 0.154 nan 4.420 nan 0.000 0.271 766 P C 0.528 177.524 177.300 -0.507 0.000 1.218 766 P CA -0.381 62.009 63.100 -1.184 0.000 0.780 766 P CB 0.533 31.583 31.700 -1.083 0.000 0.901 767 M N 1.406 120.808 119.600 -0.330 0.000 2.446 767 M HA -0.101 4.378 4.480 -0.000 0.000 0.263 767 M C 1.660 177.860 176.300 -0.166 0.000 1.066 767 M CA 1.621 56.809 55.300 -0.187 0.000 1.087 767 M CB -1.697 30.840 32.600 -0.105 0.000 1.406 767 M HN 0.384 nan 8.290 nan 0.000 0.459 768 S N -0.812 114.771 115.700 -0.196 0.000 2.428 768 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 768 S C 1.910 176.426 174.600 -0.140 0.000 1.014 768 S CA 0.778 58.891 58.200 -0.145 0.000 0.957 768 S CB -0.666 62.449 63.200 -0.142 0.000 0.784 768 S HN 0.275 nan 8.310 nan 0.000 0.499 769 V N 1.321 121.122 119.914 -0.188 0.000 2.446 769 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 769 V C 2.614 178.640 176.094 -0.113 0.000 1.039 769 V CA 1.134 63.340 62.300 -0.156 0.000 1.045 769 V CB -0.514 31.183 31.823 -0.211 0.000 0.681 769 V HN 0.416 nan 8.190 nan 0.000 0.459 770 V N 0.944 120.779 119.914 -0.131 0.000 2.287 770 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 770 V C 2.205 178.261 176.094 -0.064 0.000 1.053 770 V CA 2.140 64.384 62.300 -0.093 0.000 1.027 770 V CB -0.835 30.913 31.823 -0.125 0.000 0.646 770 V HN 0.572 nan 8.190 nan 0.000 0.447 771 N N 0.547 119.204 118.700 -0.072 0.000 2.520 771 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 771 N C 1.797 177.285 175.510 -0.037 0.000 1.068 771 N CA 0.985 54.005 53.050 -0.050 0.000 0.911 771 N CB -0.312 38.144 38.487 -0.052 0.000 0.961 771 N HN 0.686 nan 8.380 nan 0.000 0.446 772 R N -0.673 119.804 120.500 -0.040 0.000 2.276 772 R HA 0.198 4.538 4.340 -0.000 0.000 0.196 772 R C 0.717 177.012 176.300 -0.009 0.000 0.961 772 R CA 0.921 57.006 56.100 -0.025 0.000 1.024 772 R CB 0.226 30.508 30.300 -0.030 0.000 0.940 772 R HN -0.007 nan 8.270 nan 0.000 0.480 773 G N 1.032 109.828 108.800 -0.006 0.000 2.148 773 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.157 773 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.157 773 G C -0.713 174.208 174.900 0.037 0.000 1.012 773 G CA -0.122 44.986 45.100 0.013 0.000 0.677 773 G HN 0.413 nan 8.290 nan 0.000 0.506 774 D N 0.817 121.238 120.400 0.034 0.000 2.487 774 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 774 D C -0.468 175.905 176.300 0.121 0.000 1.154 774 D CA -0.740 53.306 54.000 0.077 0.000 0.876 774 D CB 1.368 42.189 40.800 0.036 0.000 1.161 774 D HN 0.134 nan 8.370 nan 0.000 0.478 775 P HA -0.116 nan 4.420 nan 0.000 0.223 775 P C 1.077 178.515 177.300 0.231 0.000 1.151 775 P CA 0.546 63.761 63.100 0.192 0.000 0.787 775 P CB 0.002 31.843 31.700 0.235 0.000 0.788 776 Y N 2.125 122.494 120.300 0.114 0.000 2.014 776 Y HA -0.223 4.327 4.550 -0.000 0.000 0.272 776 Y C -0.764 175.227 175.900 0.151 0.000 1.164 776 Y CA 2.448 60.617 58.100 0.116 0.000 1.114 776 Y CB -1.965 36.536 38.460 0.069 0.000 0.961 776 Y HN 0.071 nan 8.280 nan 0.000 0.489 777 P HA -0.231 nan 4.420 nan 0.000 0.216 777 P C 1.564 178.911 177.300 0.078 0.000 1.153 777 P CA 2.297 65.409 63.100 0.021 0.000 0.858 777 P CB -0.228 31.438 31.700 -0.056 0.000 0.789 778 Q N 0.273 120.109 119.800 0.061 0.000 2.119 778 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 778 Q C 1.902 177.923 176.000 0.035 0.000 0.972 778 Q CA 1.705 57.541 55.803 0.056 0.000 0.847 778 Q CB -0.337 28.433 28.738 0.054 0.000 0.903 778 Q HN 0.379 nan 8.270 nan 0.000 0.433 779 E N -0.476 119.744 120.200 0.033 0.000 2.072 779 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 779 E C 2.174 178.748 176.600 -0.044 0.000 0.982 779 E CA 1.087 57.500 56.400 0.021 0.000 0.803 779 E CB 0.124 29.870 29.700 0.077 0.000 0.755 779 E HN 0.140 nan 8.360 nan 0.000 0.453 780 V N 1.390 121.232 119.914 -0.121 0.000 2.332 780 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 780 V C 2.317 178.316 176.094 -0.158 0.000 1.055 780 V CA 1.878 64.069 62.300 -0.181 0.000 1.038 780 V CB -0.473 31.187 31.823 -0.272 0.000 0.651 780 V HN 0.197 nan 8.190 nan 0.000 0.450 781 S N 0.214 115.872 115.700 -0.069 0.000 2.370 781 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 781 S C 2.212 176.752 174.600 -0.099 0.000 1.033 781 S CA 1.508 59.669 58.200 -0.064 0.000 1.011 781 S CB -0.529 62.691 63.200 0.033 0.000 0.852 781 S HN 0.674 nan 8.310 nan 0.000 0.457 782 A N 1.187 123.970 122.820 -0.061 0.000 1.933 782 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 782 A C 2.321 179.850 177.584 -0.092 0.000 1.175 782 A CA 1.990 53.998 52.037 -0.048 0.000 0.628 782 A CB -1.246 17.751 19.000 -0.005 0.000 0.814 782 A HN 0.488 nan 8.150 nan 0.000 0.444 783 T N -0.335 114.146 114.554 -0.122 0.000 2.746 783 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 783 T C 1.876 176.391 174.700 -0.308 0.000 1.039 783 T CA 1.487 63.499 62.100 -0.146 0.000 1.142 783 T CB -0.428 68.356 68.868 -0.141 0.000 0.866 783 T HN 0.156 nan 8.240 nan 0.000 0.444 784 V N 1.388 121.020 119.914 -0.471 0.000 2.287 784 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 784 V C 2.686 178.383 176.094 -0.663 0.000 1.053 784 V CA 1.825 63.607 62.300 -0.863 0.000 1.027 784 V CB -0.681 30.598 31.823 -0.908 0.000 0.646 784 V HN 0.351 nan 8.190 nan 0.000 0.447 785 Q N 0.063 119.648 119.800 -0.358 0.000 2.084 785 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 785 Q C 2.259 178.145 176.000 -0.191 0.000 0.978 785 Q CA 1.675 57.357 55.803 -0.202 0.000 0.844 785 Q CB -0.209 28.499 28.738 -0.050 0.000 0.898 785 Q HN 0.435 nan 8.270 nan 0.000 0.426 786 K N -0.566 119.743 120.400 -0.152 0.000 2.026 786 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 786 K C 2.090 178.612 176.600 -0.131 0.000 1.048 786 K CA 1.359 57.588 56.287 -0.097 0.000 0.929 786 K CB -0.658 31.823 32.500 -0.032 0.000 0.713 786 K HN 0.160 nan 8.250 nan 0.000 0.439 787 V N 1.659 121.469 119.914 -0.174 0.000 2.343 787 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 787 V C 2.445 178.418 176.094 -0.202 0.000 1.051 787 V CA 1.473 63.695 62.300 -0.130 0.000 1.036 787 V CB -0.378 31.373 31.823 -0.121 0.000 0.654 787 V HN 0.258 nan 8.190 nan 0.000 0.451 788 M N -0.553 118.828 119.600 -0.366 0.000 2.229 788 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 788 M C 2.134 177.988 176.300 -0.744 0.000 1.063 788 M CA 1.382 56.387 55.300 -0.492 0.000 1.114 788 M CB -1.155 31.076 32.600 -0.615 0.000 1.387 788 M HN 0.473 nan 8.290 nan 0.000 0.420 789 E N -0.460 119.385 120.200 -0.592 0.000 2.106 789 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 789 E C 2.179 178.609 176.600 -0.284 0.000 0.984 789 E CA 0.738 56.837 56.400 -0.503 0.000 0.806 789 E CB -0.214 29.392 29.700 -0.158 0.000 0.750 789 E HN 0.443 nan 8.360 nan 0.000 0.458 790 R N 0.937 121.323 120.500 -0.189 0.000 2.115 790 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 790 R C 1.943 178.186 176.300 -0.096 0.000 1.111 790 R CA 0.721 56.764 56.100 -0.095 0.000 0.976 790 R CB -0.009 30.266 30.300 -0.041 0.000 0.870 790 R HN 0.162 nan 8.270 nan 0.000 0.445 791 L N 1.004 122.142 121.223 -0.142 0.000 2.627 791 L HA 0.085 4.425 4.340 -0.000 0.000 0.233 791 L C -0.027 176.779 176.870 -0.106 0.000 1.144 791 L CA 0.381 55.162 54.840 -0.098 0.000 0.892 791 L CB -0.144 41.867 42.059 -0.080 0.000 1.039 791 L HN 0.242 nan 8.230 nan 0.000 0.442 792 E N -0.837 119.264 120.200 -0.166 0.000 2.440 792 E HA -0.292 4.058 4.350 -0.000 0.000 0.246 792 E C -0.692 175.942 176.600 0.057 0.000 1.165 792 E CA 0.308 56.672 56.400 -0.059 0.000 0.726 792 E CB -1.611 28.104 29.700 0.025 0.000 1.271 792 E HN 0.460 nan 8.360 nan 0.000 0.397 793 Y N -3.407 116.922 120.300 0.048 0.000 3.108 793 Y HA -0.379 4.171 4.550 -0.000 0.000 0.208 793 Y C 2.046 177.985 175.900 0.066 0.000 1.245 793 Y CA 0.624 58.773 58.100 0.082 0.000 1.171 793 Y CB -2.767 35.747 38.460 0.090 0.000 1.331 793 Y HN 0.656 nan 8.280 nan 0.000 0.534 794 C N -2.728 116.637 119.300 0.108 0.000 2.435 794 C HA 0.086 4.546 4.460 -0.000 0.000 0.279 794 C C 1.046 176.076 174.990 0.067 0.000 1.321 794 C CA 0.744 59.805 59.018 0.071 0.000 1.752 794 C CB -0.758 26.997 27.740 0.024 0.000 1.959 794 C HN 0.641 nan 8.230 nan 0.000 0.500 795 N N 0.422 119.178 118.700 0.093 0.000 2.321 795 N HA 0.633 5.373 4.740 -0.000 0.000 0.290 795 N C -2.908 172.704 175.510 0.169 0.000 1.212 795 N CA -1.074 52.021 53.050 0.075 0.000 0.767 795 N CB 1.530 40.018 38.487 0.001 0.000 1.494 795 N HN 0.165 nan 8.380 nan 0.000 0.479 796 P HA 0.194 nan 4.420 nan 0.000 0.274 796 P C -1.502 175.902 177.300 0.174 0.000 1.246 796 P CA 0.076 63.234 63.100 0.096 0.000 0.795 796 P CB 0.545 32.244 31.700 -0.001 0.000 1.006 797 Y N -2.271 118.073 120.300 0.074 0.000 2.689 797 Y HA 0.770 5.320 4.550 -0.000 0.000 0.333 797 Y C -1.208 174.748 175.900 0.095 0.000 1.208 797 Y CA -1.277 56.884 58.100 0.101 0.000 1.055 797 Y CB 1.066 39.681 38.460 0.258 0.000 1.304 797 Y HN 0.175 nan 8.280 nan 0.000 0.455 798 R N 1.392 122.052 120.500 0.265 0.000 2.707 798 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 798 R C -2.234 174.218 176.300 0.254 0.000 1.011 798 R CA -1.028 55.161 56.100 0.148 0.000 0.893 798 R CB 2.489 32.804 30.300 0.025 0.000 1.233 798 R HN 0.877 nan 8.270 nan 0.000 0.464 799 L N 3.048 124.345 121.223 0.123 0.000 2.280 799 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 799 L C -0.551 176.150 176.870 -0.282 0.000 1.023 799 L CA -0.493 54.299 54.840 -0.081 0.000 0.819 799 L CB 1.319 43.280 42.059 -0.164 0.000 1.212 799 L HN 0.452 nan 8.230 nan 0.000 0.420 800 V N 1.565 121.237 119.914 -0.403 0.000 3.113 800 V HA 0.770 4.890 4.120 -0.000 0.000 0.316 800 V C -1.306 174.405 176.094 -0.639 0.000 1.125 800 V CA -0.876 61.196 62.300 -0.380 0.000 1.026 800 V CB 1.653 33.414 31.823 -0.103 0.000 1.080 800 V HN 0.783 nan 8.190 nan 0.000 0.444 801 W N 0.678 122.031 121.300 0.089 0.000 2.785 801 W HA 0.789 5.449 4.660 0.000 0.000 0.333 801 W C -0.148 176.415 176.519 0.074 0.000 1.062 801 W CA -0.424 56.995 57.345 0.124 0.000 1.233 801 W CB 1.488 31.057 29.460 0.182 0.000 1.413 801 W HN 0.909 nan 8.180 nan 0.000 0.489 802 Q N -0.210 119.746 119.800 0.259 0.000 2.712 802 Q HA 0.735 5.075 4.340 -0.000 0.000 0.267 802 Q C 0.260 176.199 176.000 -0.101 0.000 1.062 802 Q CA -0.740 55.127 55.803 0.108 0.000 0.888 802 Q CB 1.495 30.316 28.738 0.139 0.000 1.374 802 Q HN 0.445 nan 8.270 nan 0.000 0.498 803 S N -1.275 114.306 115.700 -0.199 0.000 3.382 803 S HA -0.203 4.267 4.470 -0.000 0.000 0.293 803 S C -0.007 174.258 174.600 -0.558 0.000 1.262 803 S CA 1.407 59.346 58.200 -0.434 0.000 0.969 803 S CB -1.678 60.952 63.200 -0.951 0.000 1.136 803 S HN 0.694 nan 8.310 nan 0.000 0.635 804 K N 1.721 121.760 120.400 -0.600 0.000 2.448 804 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 804 K C 0.041 176.075 176.600 -0.942 0.000 1.009 804 K CA 0.289 55.815 56.287 -1.269 0.000 0.995 804 K CB 0.560 32.531 32.500 -0.882 0.000 0.917 804 K HN 0.334 nan 8.250 nan 0.000 0.481 805 V N -0.024 119.237 119.914 -1.089 0.000 2.760 805 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 805 V C -0.046 175.968 176.094 -0.133 0.000 1.077 805 V CA 0.051 62.121 62.300 -0.384 0.000 0.910 805 V CB 0.759 32.493 31.823 -0.148 0.000 1.008 805 V HN 1.196 nan 8.190 nan 0.000 0.424 806 G N 4.335 113.102 108.800 -0.055 0.000 2.566 806 G HA2 0.028 3.988 3.960 -0.000 0.000 0.599 806 G HA3 0.028 3.988 3.960 -0.000 0.000 0.599 806 G C -1.678 173.259 174.900 0.062 0.000 1.292 806 G CA -0.054 45.076 45.100 0.051 0.000 0.922 806 G HN 0.991 nan 8.290 nan 0.000 0.514 807 P HA 0.231 nan 4.420 nan 0.000 0.251 807 P C 0.640 178.010 177.300 0.116 0.000 1.223 807 P CA 0.361 63.506 63.100 0.075 0.000 0.796 807 P CB 0.184 31.912 31.700 0.047 0.000 1.068 808 M N 0.887 120.599 119.600 0.188 0.000 2.247 808 M HA 0.346 4.826 4.480 -0.000 0.000 0.326 808 M C -2.341 174.131 176.300 0.286 0.000 1.134 808 M CA -2.829 52.579 55.300 0.180 0.000 1.136 808 M CB -0.747 31.925 32.600 0.121 0.000 1.454 808 M HN -0.258 nan 8.290 nan 0.000 0.467 809 P HA 0.132 nan 4.420 nan 0.000 0.276 809 P C -1.313 176.097 177.300 0.183 0.000 1.243 809 P CA 0.132 63.333 63.100 0.169 0.000 0.768 809 P CB 0.314 32.050 31.700 0.060 0.000 0.856 810 W N 2.620 123.912 121.300 -0.013 0.000 2.736 810 W HA 0.458 5.118 4.660 -0.000 0.000 0.355 810 W C -0.394 176.091 176.519 -0.056 0.000 1.102 810 W CA -0.810 56.521 57.345 -0.023 0.000 1.164 810 W CB 0.589 30.055 29.460 0.010 0.000 1.422 810 W HN 0.158 nan 8.180 nan 0.000 0.572 811 L N 2.627 123.908 121.223 0.097 0.000 2.462 811 L HA 0.540 4.879 4.340 -0.000 0.000 0.272 811 L C 0.290 177.139 176.870 -0.035 0.000 1.166 811 L CA 0.774 55.537 54.840 -0.127 0.000 0.880 811 L CB -0.495 41.267 42.059 -0.495 0.000 1.142 811 L HN 0.459 nan 8.230 nan 0.000 0.473 812 G N 4.452 113.283 108.800 0.052 0.000 3.016 812 G HA2 0.671 4.631 3.960 -0.000 0.000 0.270 812 G HA3 0.671 4.631 3.960 -0.000 0.000 0.270 812 G C -2.856 172.262 174.900 0.363 0.000 1.352 812 G CA -1.287 43.949 45.100 0.226 0.000 1.060 812 G HN 0.550 nan 8.290 nan 0.000 0.538 813 P HA 0.166 nan 4.420 nan 0.000 0.269 813 P C -0.544 176.892 177.300 0.228 0.000 1.215 813 P CA -0.028 63.196 63.100 0.206 0.000 0.780 813 P CB 0.499 32.273 31.700 0.125 0.000 0.898 814 Q N 0.431 120.299 119.800 0.113 0.000 2.288 814 Q HA 0.128 4.468 4.340 -0.000 0.000 0.254 814 Q C 1.135 177.113 176.000 -0.037 0.000 0.932 814 Q CA -0.042 55.798 55.803 0.062 0.000 0.902 814 Q CB 0.421 29.155 28.738 -0.006 0.000 1.203 814 Q HN 0.428 nan 8.270 nan 0.000 0.415 815 T N 1.775 116.284 114.554 -0.074 0.000 2.684 815 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 815 T C 1.233 175.678 174.700 -0.426 0.000 1.036 815 T CA 1.897 63.883 62.100 -0.191 0.000 1.148 815 T CB -0.230 68.566 68.868 -0.119 0.000 0.863 815 T HN 0.778 nan 8.240 nan 0.000 0.436 816 D N 1.729 121.701 120.400 -0.714 0.000 2.097 816 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 816 D C 1.857 177.948 176.300 -0.348 0.000 0.989 816 D CA 1.238 54.750 54.000 -0.813 0.000 0.827 816 D CB -0.708 39.590 40.800 -0.835 0.000 0.966 816 D HN 0.450 nan 8.370 nan 0.000 0.456 817 E N 0.330 120.400 120.200 -0.218 0.000 2.110 817 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 817 E C 2.191 178.731 176.600 -0.101 0.000 0.988 817 E CA 1.210 57.538 56.400 -0.119 0.000 0.804 817 E CB -0.048 29.611 29.700 -0.068 0.000 0.745 817 E HN 0.238 nan 8.360 nan 0.000 0.458 818 S N 0.910 116.544 115.700 -0.109 0.000 2.368 818 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 818 S C 2.061 176.609 174.600 -0.087 0.000 1.029 818 S CA 0.655 58.808 58.200 -0.078 0.000 0.988 818 S CB -0.128 63.033 63.200 -0.065 0.000 0.838 818 S HN 0.201 nan 8.310 nan 0.000 0.462 819 I N 1.523 122.016 120.570 -0.127 0.000 2.163 819 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 819 I C 2.574 178.646 176.117 -0.076 0.000 1.085 819 I CA 1.360 62.599 61.300 -0.102 0.000 1.347 819 I CB -0.297 37.621 38.000 -0.136 0.000 1.044 819 I HN 0.260 nan 8.210 nan 0.000 0.408 820 K N 1.051 121.398 120.400 -0.089 0.000 2.097 820 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 820 K C 2.100 178.673 176.600 -0.045 0.000 1.050 820 K CA 1.440 57.690 56.287 -0.061 0.000 0.938 820 K CB -0.278 32.183 32.500 -0.065 0.000 0.718 820 K HN 0.360 nan 8.250 nan 0.000 0.442 821 G N 1.252 110.023 108.800 -0.048 0.000 2.402 821 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 821 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 821 G C 1.467 176.349 174.900 -0.030 0.000 1.162 821 G CA 0.551 45.631 45.100 -0.035 0.000 0.777 821 G HN 0.192 nan 8.290 nan 0.000 0.539 822 L N -0.160 121.043 121.223 -0.034 0.000 2.017 822 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 822 L C 3.009 179.865 176.870 -0.023 0.000 1.073 822 L CA 1.036 55.859 54.840 -0.029 0.000 0.745 822 L CB -0.565 41.475 42.059 -0.031 0.000 0.894 822 L HN 0.379 nan 8.230 nan 0.000 0.432 823 C N 0.536 119.822 119.300 -0.023 0.000 2.429 823 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 823 C C 2.597 177.578 174.990 -0.015 0.000 1.262 823 C CA 0.970 59.979 59.018 -0.016 0.000 1.733 823 C CB -0.736 26.995 27.740 -0.015 0.000 2.010 823 C HN 0.491 nan 8.230 nan 0.000 0.483 824 E N -0.393 119.797 120.200 -0.018 0.000 2.333 824 E HA -0.135 4.214 4.350 -0.000 0.000 0.198 824 E C 1.538 178.130 176.600 -0.014 0.000 1.007 824 E CA 0.658 57.049 56.400 -0.015 0.000 0.845 824 E CB -0.105 29.584 29.700 -0.017 0.000 0.766 824 E HN 0.662 nan 8.360 nan 0.000 0.507 825 R N -0.474 120.016 120.500 -0.016 0.000 2.552 825 R HA 0.152 4.492 4.340 -0.000 0.000 0.314 825 R C 0.788 177.079 176.300 -0.014 0.000 1.041 825 R CA 0.356 56.447 56.100 -0.015 0.000 1.076 825 R CB 0.873 31.163 30.300 -0.017 0.000 1.290 825 R HN 0.191 nan 8.270 nan 0.000 0.563 826 G N 1.448 110.241 108.800 -0.012 0.000 2.179 826 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 826 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 826 G C 0.034 174.927 174.900 -0.011 0.000 0.977 826 G CA -0.236 44.858 45.100 -0.011 0.000 0.641 826 G HN 0.142 nan 8.290 nan 0.000 0.533 827 R N 0.578 121.069 120.500 -0.014 0.000 2.391 827 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 827 R C 0.766 177.061 176.300 -0.008 0.000 1.174 827 R CA -0.352 55.738 56.100 -0.017 0.000 1.118 827 R CB 0.550 30.836 30.300 -0.024 0.000 1.134 827 R HN 0.431 nan 8.270 nan 0.000 0.524 828 K N 0.954 121.355 120.400 0.002 0.000 2.397 828 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 828 K C -0.411 176.218 176.600 0.049 0.000 1.022 828 K CA 0.052 56.350 56.287 0.019 0.000 1.141 828 K CB 0.400 32.910 32.500 0.017 0.000 0.857 828 K HN 0.294 nan 8.250 nan 0.000 0.514 829 N N 1.443 120.169 118.700 0.042 0.000 2.569 829 N HA 0.333 5.073 4.740 -0.000 0.000 0.254 829 N C -1.311 174.220 175.510 0.036 0.000 1.004 829 N CA -0.284 52.824 53.050 0.097 0.000 0.904 829 N CB 1.252 39.753 38.487 0.023 0.000 1.165 829 N HN -0.023 nan 8.380 nan 0.000 0.513 830 I N 1.518 122.174 120.570 0.143 0.000 2.509 830 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 830 I C -1.087 175.156 176.117 0.210 0.000 1.020 830 I CA -1.129 60.220 61.300 0.082 0.000 1.088 830 I CB 1.921 39.945 38.000 0.040 0.000 1.267 830 I HN 0.205 nan 8.210 nan 0.000 0.430 831 L N 7.365 128.639 121.223 0.085 0.000 2.298 831 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 831 L C -0.967 175.880 176.870 -0.038 0.000 1.013 831 L CA -0.200 54.714 54.840 0.122 0.000 0.824 831 L CB 1.023 43.113 42.059 0.052 0.000 1.221 831 L HN 0.424 nan 8.230 nan 0.000 0.418 832 L N 5.901 127.115 121.223 -0.016 0.000 2.305 832 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 832 L C -0.611 176.193 176.870 -0.109 0.000 1.085 832 L CA -0.783 54.015 54.840 -0.070 0.000 0.813 832 L CB 1.452 43.505 42.059 -0.011 0.000 1.157 832 L HN 0.324 nan 8.230 nan 0.000 0.436 833 V N 3.982 123.775 119.914 -0.202 0.000 2.419 833 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 833 V C -2.356 173.685 176.094 -0.089 0.000 1.017 833 V CA -1.581 60.602 62.300 -0.195 0.000 0.844 833 V CB 1.628 33.170 31.823 -0.468 0.000 1.011 833 V HN 0.594 nan 8.190 nan 0.000 0.429 834 P HA 0.217 nan 4.420 nan 0.000 0.269 834 P C 0.406 177.726 177.300 0.033 0.000 1.263 834 P CA 0.163 63.317 63.100 0.090 0.000 0.813 834 P CB 0.703 32.512 31.700 0.182 0.000 0.868 835 I N 3.389 123.930 120.570 -0.050 0.000 3.956 835 I HA 0.197 4.367 4.170 -0.000 0.000 0.333 835 I C 1.234 177.304 176.117 -0.079 0.000 1.302 835 I CA 0.398 61.514 61.300 -0.307 0.000 1.122 835 I CB -0.014 37.834 38.000 -0.255 0.000 1.013 835 I HN 0.242 nan 8.210 nan 0.000 0.405 836 A N -0.726 122.187 122.820 0.155 0.000 2.508 836 A HA 0.391 4.711 4.320 -0.000 0.000 0.257 836 A C -0.029 177.798 177.584 0.405 0.000 1.226 836 A CA -0.181 52.027 52.037 0.285 0.000 0.947 836 A CB -0.134 19.113 19.000 0.412 0.000 1.079 836 A HN 0.207 nan 8.150 nan 0.000 0.531 837 F N -0.491 119.555 119.950 0.159 0.000 2.588 837 F HA 0.403 4.930 4.527 -0.000 0.000 0.310 837 F C 1.233 176.997 175.800 -0.061 0.000 1.082 837 F CA 0.118 58.125 58.000 0.010 0.000 0.929 837 F CB 2.008 40.961 39.000 -0.078 0.000 1.254 837 F HN -0.003 nan 8.300 nan 0.000 0.455 838 T N -1.081 113.172 114.554 -0.500 0.000 3.107 838 T HA 0.319 4.669 4.350 -0.000 0.000 0.249 838 T C 0.190 174.638 174.700 -0.421 0.000 1.096 838 T CA 0.584 62.392 62.100 -0.486 0.000 1.012 838 T CB -0.424 68.124 68.868 -0.534 0.000 0.977 838 T HN 0.599 nan 8.240 nan 0.000 0.527 839 S N -0.465 115.133 115.700 -0.170 0.000 2.625 839 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 839 S C -1.782 172.879 174.600 0.102 0.000 1.161 839 S CA -1.045 57.078 58.200 -0.127 0.000 0.820 839 S CB 1.344 64.507 63.200 -0.062 0.000 1.137 839 S HN 0.066 nan 8.310 nan 0.000 0.470 840 D N 2.084 122.512 120.400 0.048 0.000 2.399 840 D HA 0.477 5.117 4.640 -0.000 0.000 0.241 840 D C 0.093 176.631 176.300 0.397 0.000 1.133 840 D CA 0.997 55.146 54.000 0.250 0.000 0.890 840 D CB 0.412 41.337 40.800 0.210 0.000 1.201 840 D HN 0.753 nan 8.370 nan 0.000 0.432 841 H N -0.969 118.143 119.070 0.069 0.000 2.883 841 H HA 0.091 4.647 4.556 -0.000 0.000 0.277 841 H C 0.744 176.042 175.328 -0.050 0.000 1.451 841 H CA -0.778 55.274 56.048 0.006 0.000 1.157 841 H CB -0.341 29.311 29.762 -0.184 0.000 1.851 841 H HN 0.242 nan 8.280 nan 0.000 0.566 842 I N 1.172 121.643 120.570 -0.165 0.000 2.236 842 I HA -0.255 3.915 4.170 -0.000 0.000 0.249 842 I C 2.054 177.946 176.117 -0.375 0.000 1.102 842 I CA 1.850 62.949 61.300 -0.335 0.000 1.365 842 I CB -0.563 37.173 38.000 -0.440 0.000 1.051 842 I HN 0.693 nan 8.210 nan 0.000 0.420 843 E N -0.639 119.131 120.200 -0.716 0.000 2.085 843 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 843 E C 2.112 178.497 176.600 -0.358 0.000 0.994 843 E CA 2.128 58.176 56.400 -0.586 0.000 0.801 843 E CB -0.231 29.006 29.700 -0.771 0.000 0.743 843 E HN 0.748 nan 8.360 nan 0.000 0.453 844 T N -0.944 113.435 114.554 -0.291 0.000 2.866 844 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 844 T C 2.088 176.740 174.700 -0.081 0.000 1.033 844 T CA 0.197 62.250 62.100 -0.078 0.000 1.145 844 T CB -0.475 68.441 68.868 0.079 0.000 0.866 844 T HN 0.015 nan 8.240 nan 0.000 0.434 845 L N -0.942 120.253 121.223 -0.047 0.000 2.083 845 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 845 L C 2.616 179.451 176.870 -0.057 0.000 1.083 845 L CA 1.720 56.546 54.840 -0.023 0.000 0.752 845 L CB -0.528 41.550 42.059 0.032 0.000 0.899 845 L HN 0.275 nan 8.230 nan 0.000 0.433 846 Y N 0.111 120.278 120.300 -0.222 0.000 2.259 846 Y HA -0.035 4.515 4.550 -0.000 0.000 0.285 846 Y C 2.606 178.314 175.900 -0.319 0.000 1.130 846 Y CA 0.892 58.838 58.100 -0.255 0.000 1.144 846 Y CB -0.112 38.162 38.460 -0.311 0.000 1.093 846 Y HN -0.026 nan 8.280 nan 0.000 0.507 847 E N 0.319 120.268 120.200 -0.419 0.000 2.021 847 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 847 E C 2.141 178.180 176.600 -0.934 0.000 1.015 847 E CA 2.227 58.201 56.400 -0.710 0.000 0.824 847 E CB -0.377 29.033 29.700 -0.484 0.000 0.762 847 E HN 0.480 nan 8.360 nan 0.000 0.454 848 L N 0.594 121.521 121.223 -0.493 0.000 2.023 848 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 848 L C 2.215 178.977 176.870 -0.179 0.000 1.073 848 L CA 0.937 55.641 54.840 -0.228 0.000 0.745 848 L CB -0.364 41.669 42.059 -0.044 0.000 0.900 848 L HN 0.068 nan 8.230 nan 0.000 0.435 849 D N 0.038 120.328 120.400 -0.184 0.000 2.123 849 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 849 D C 2.221 178.409 176.300 -0.186 0.000 0.976 849 D CA 1.280 55.197 54.000 -0.139 0.000 0.831 849 D CB 0.176 40.918 40.800 -0.096 0.000 0.974 849 D HN 0.294 nan 8.370 nan 0.000 0.469 850 I N 0.511 120.892 120.570 -0.315 0.000 2.594 850 I HA -0.077 4.093 4.170 -0.000 0.000 0.237 850 I C 2.291 178.165 176.117 -0.406 0.000 1.071 850 I CA 0.268 61.359 61.300 -0.349 0.000 1.427 850 I CB -0.118 37.627 38.000 -0.426 0.000 1.218 850 I HN -0.143 nan 8.210 nan 0.000 0.444 851 E N 0.624 120.416 120.200 -0.680 0.000 2.013 851 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 851 E C 2.154 178.643 176.600 -0.185 0.000 1.018 851 E CA 2.060 58.149 56.400 -0.519 0.000 0.834 851 E CB -0.220 29.026 29.700 -0.757 0.000 0.770 851 E HN 0.371 nan 8.360 nan 0.000 0.459 852 Y N 0.767 120.949 120.300 -0.198 0.000 2.174 852 Y HA -0.046 4.504 4.550 0.000 0.000 0.273 852 Y C 2.766 178.602 175.900 -0.107 0.000 1.087 852 Y CA 0.549 58.571 58.100 -0.130 0.000 1.078 852 Y CB -1.142 37.251 38.460 -0.112 0.000 1.010 852 Y HN -0.085 nan 8.280 nan 0.000 0.478 853 S N 0.040 115.789 115.700 0.082 0.000 2.441 853 S HA -0.252 4.218 4.470 -0.000 0.000 0.242 853 S C 1.711 176.298 174.600 -0.020 0.000 1.018 853 S CA 1.757 59.965 58.200 0.013 0.000 0.988 853 S CB -0.322 62.868 63.200 -0.016 0.000 0.778 853 S HN 0.524 nan 8.310 nan 0.000 0.498 854 Q N -0.510 119.263 119.800 -0.044 0.000 2.377 854 Q HA 0.132 4.471 4.340 -0.000 0.000 0.193 854 Q C 2.349 178.328 176.000 -0.035 0.000 0.986 854 Q CA 0.535 56.309 55.803 -0.049 0.000 0.851 854 Q CB -0.335 28.359 28.738 -0.073 0.000 0.986 854 Q HN 0.314 nan 8.270 nan 0.000 0.559 855 V N 1.796 121.683 119.914 -0.044 0.000 2.220 855 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 855 V C 2.332 178.421 176.094 -0.010 0.000 1.049 855 V CA 1.820 64.103 62.300 -0.028 0.000 1.003 855 V CB -0.729 31.073 31.823 -0.035 0.000 0.634 855 V HN 0.307 nan 8.190 nan 0.000 0.444 856 L N 0.794 122.022 121.223 0.010 0.000 2.043 856 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 856 L C 2.385 179.254 176.870 -0.001 0.000 1.075 856 L CA 2.470 57.318 54.840 0.014 0.000 0.752 856 L CB -1.011 41.075 42.059 0.044 0.000 0.891 856 L HN 0.269 nan 8.230 nan 0.000 0.432 857 A N -1.185 121.636 122.820 0.002 0.000 1.898 857 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 857 A C 2.031 179.609 177.584 -0.009 0.000 1.181 857 A CA 1.240 53.274 52.037 -0.005 0.000 0.620 857 A CB -0.466 18.532 19.000 -0.004 0.000 0.819 857 A HN 0.356 nan 8.150 nan 0.000 0.442 858 K N 0.281 120.674 120.400 -0.012 0.000 2.616 858 K HA -0.060 4.260 4.320 -0.000 0.000 0.192 858 K C 1.315 177.908 176.600 -0.011 0.000 1.031 858 K CA 0.712 56.992 56.287 -0.013 0.000 1.004 858 K CB -0.025 32.466 32.500 -0.016 0.000 0.810 858 K HN 0.814 nan 8.250 nan 0.000 0.497 859 E N -0.198 119.996 120.200 -0.010 0.000 2.275 859 E HA -0.059 4.290 4.350 -0.000 0.000 0.239 859 E C 0.941 177.535 176.600 -0.010 0.000 0.897 859 E CA 0.120 56.514 56.400 -0.010 0.000 1.044 859 E CB -0.110 29.583 29.700 -0.011 0.000 1.416 859 E HN 0.162 nan 8.360 nan 0.000 0.513 860 C N 2.193 121.486 119.300 -0.012 0.000 2.511 860 C HA 0.249 4.708 4.460 -0.000 0.000 0.300 860 C C 0.922 175.908 174.990 -0.008 0.000 1.436 860 C CA 0.790 59.801 59.018 -0.011 0.000 1.628 860 C CB -2.402 25.330 27.740 -0.014 0.000 1.599 860 C HN 0.611 nan 8.230 nan 0.000 0.599 861 G N 1.654 110.450 108.800 -0.007 0.000 2.434 861 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.224 861 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.224 861 G C -0.294 174.605 174.900 -0.001 0.000 0.807 861 G CA 0.379 45.476 45.100 -0.004 0.000 1.113 861 G HN 1.665 nan 8.290 nan 0.000 0.327 862 V N -0.258 119.656 119.914 0.001 0.000 2.716 862 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 862 V C 1.100 177.203 176.094 0.016 0.000 1.053 862 V CA 0.168 62.474 62.300 0.010 0.000 0.984 862 V CB 1.826 33.657 31.823 0.013 0.000 1.021 862 V HN 0.654 nan 8.190 nan 0.000 0.467 863 E N 2.746 122.965 120.200 0.031 0.000 2.042 863 E HA 0.089 4.439 4.350 -0.000 0.000 0.189 863 E C -0.227 176.400 176.600 0.045 0.000 0.974 863 E CA 1.145 57.567 56.400 0.037 0.000 0.806 863 E CB 0.134 29.863 29.700 0.049 0.000 0.769 863 E HN 0.885 nan 8.360 nan 0.000 0.451 864 N N 0.109 118.863 118.700 0.089 0.000 2.478 864 N HA 0.372 5.112 4.740 -0.000 0.000 0.291 864 N C -1.533 174.063 175.510 0.143 0.000 1.090 864 N CA -0.206 52.894 53.050 0.084 0.000 0.911 864 N CB 2.636 41.211 38.487 0.147 0.000 1.546 864 N HN -0.010 nan 8.380 nan 0.000 0.500 865 I N 1.827 122.410 120.570 0.021 0.000 2.447 865 I HA 0.528 4.697 4.170 -0.000 0.000 0.287 865 I C -1.093 174.992 176.117 -0.053 0.000 1.023 865 I CA -0.437 60.893 61.300 0.050 0.000 1.083 865 I CB 0.687 38.707 38.000 0.033 0.000 1.245 865 I HN 0.440 nan 8.210 nan 0.000 0.434 866 R N 5.712 126.198 120.500 -0.024 0.000 2.888 866 R HA 0.627 4.967 4.340 -0.000 0.000 0.264 866 R C -1.119 175.188 176.300 0.012 0.000 1.045 866 R CA -1.103 54.939 56.100 -0.096 0.000 0.962 866 R CB 2.344 32.455 30.300 -0.314 0.000 1.210 866 R HN 0.510 nan 8.270 nan 0.000 0.479 867 R N 0.653 121.151 120.500 -0.004 0.000 2.513 867 R HA 0.505 4.845 4.340 -0.000 0.000 0.301 867 R C -0.963 175.353 176.300 0.026 0.000 0.968 867 R CA -0.428 55.681 56.100 0.015 0.000 0.872 867 R CB 1.867 32.171 30.300 0.006 0.000 1.177 867 R HN 0.801 nan 8.270 nan 0.000 0.444 868 A N 3.134 125.976 122.820 0.036 0.000 2.520 868 A HA 0.018 4.338 4.320 -0.000 0.000 0.235 868 A C 0.025 177.651 177.584 0.070 0.000 1.065 868 A CA -0.008 52.065 52.037 0.061 0.000 0.764 868 A CB 0.220 19.268 19.000 0.081 0.000 1.002 868 A HN 0.873 nan 8.150 nan 0.000 0.502 869 E N 1.887 122.110 120.200 0.038 0.000 2.384 869 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 869 E C -0.179 176.523 176.600 0.170 0.000 1.012 869 E CA -0.213 56.184 56.400 -0.006 0.000 0.901 869 E CB 0.437 29.983 29.700 -0.256 0.000 0.967 869 E HN 0.636 nan 8.360 nan 0.000 0.435 870 S N 3.926 119.652 115.700 0.044 0.000 2.579 870 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 870 S C 1.546 176.097 174.600 -0.082 0.000 1.345 870 S CA -0.578 57.617 58.200 -0.008 0.000 1.031 870 S CB 0.623 63.764 63.200 -0.098 0.000 0.892 870 S HN 0.531 nan 8.310 nan 0.000 0.529 871 L N 1.747 122.791 121.223 -0.300 0.000 2.043 871 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 871 L C 1.516 178.138 176.870 -0.414 0.000 1.075 871 L CA 0.945 55.480 54.840 -0.508 0.000 0.752 871 L CB -1.024 40.388 42.059 -1.080 0.000 0.891 871 L HN 0.649 nan 8.230 nan 0.000 0.432 872 N N -0.061 118.283 118.700 -0.593 0.000 1.238 872 N HA -0.281 4.458 4.740 -0.000 0.000 0.139 872 N C 1.140 176.479 175.510 -0.285 0.000 0.512 872 N CA 2.255 54.782 53.050 -0.871 0.000 1.011 872 N CB -1.511 35.888 38.487 -1.814 0.000 1.386 872 N HN 0.407 nan 8.380 nan 0.000 0.471 873 G N 0.816 109.497 108.800 -0.198 0.000 3.233 873 G HA2 0.058 4.018 3.960 -0.000 0.000 0.227 873 G HA3 0.058 4.018 3.960 -0.000 0.000 0.227 873 G C 0.306 175.280 174.900 0.124 0.000 1.175 873 G CA 0.087 45.303 45.100 0.192 0.000 0.781 873 G HN 0.634 nan 8.290 nan 0.000 0.542 874 N N 1.104 119.848 118.700 0.072 0.000 2.374 874 N HA 0.058 4.798 4.740 -0.000 0.000 0.269 874 N C -1.222 174.352 175.510 0.108 0.000 1.310 874 N CA -1.014 52.096 53.050 0.101 0.000 0.877 874 N CB 1.407 39.945 38.487 0.085 0.000 1.096 874 N HN -0.085 nan 8.380 nan 0.000 0.484 875 P HA -0.174 nan 4.420 nan 0.000 0.218 875 P C 1.223 178.541 177.300 0.030 0.000 1.148 875 P CA 0.604 63.732 63.100 0.047 0.000 0.822 875 P CB 0.191 31.913 31.700 0.037 0.000 0.784 876 L N -1.860 119.388 121.223 0.043 0.000 2.275 876 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 876 L C 2.053 178.944 176.870 0.035 0.000 1.119 876 L CA 1.413 56.268 54.840 0.024 0.000 0.790 876 L CB -1.110 40.963 42.059 0.023 0.000 0.919 876 L HN -0.099 nan 8.230 nan 0.000 0.443 877 F N -1.272 118.610 119.950 -0.113 0.000 2.206 877 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 877 F C 2.345 178.064 175.800 -0.135 0.000 1.090 877 F CA 1.176 59.089 58.000 -0.146 0.000 1.323 877 F CB 0.064 38.960 39.000 -0.174 0.000 1.028 877 F HN 0.015 nan 8.300 nan 0.000 0.492 878 S N 0.357 115.938 115.700 -0.199 0.000 2.383 878 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 878 S C 1.935 176.375 174.600 -0.266 0.000 1.026 878 S CA 1.259 59.287 58.200 -0.286 0.000 0.981 878 S CB -0.291 62.827 63.200 -0.137 0.000 0.818 878 S HN 0.361 nan 8.310 nan 0.000 0.472 879 K N 1.179 121.475 120.400 -0.174 0.000 2.097 879 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 879 K C 2.163 178.654 176.600 -0.182 0.000 1.050 879 K CA 1.000 57.205 56.287 -0.137 0.000 0.938 879 K CB -0.263 32.196 32.500 -0.067 0.000 0.718 879 K HN 0.295 nan 8.250 nan 0.000 0.442 880 A N 1.404 124.080 122.820 -0.241 0.000 1.877 880 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 880 A C 2.081 179.347 177.584 -0.529 0.000 1.186 880 A CA 1.197 53.034 52.037 -0.333 0.000 0.620 880 A CB -0.624 18.233 19.000 -0.238 0.000 0.822 880 A HN 0.291 nan 8.150 nan 0.000 0.443 881 L N -0.784 120.090 121.223 -0.582 0.000 2.012 881 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 881 L C 3.117 179.824 176.870 -0.271 0.000 1.073 881 L CA 1.253 55.816 54.840 -0.462 0.000 0.748 881 L CB -0.648 41.087 42.059 -0.539 0.000 0.891 881 L HN 0.461 nan 8.230 nan 0.000 0.431 882 A N -0.062 122.606 122.820 -0.254 0.000 1.898 882 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 882 A C 1.962 179.457 177.584 -0.149 0.000 1.181 882 A CA 2.046 53.966 52.037 -0.195 0.000 0.620 882 A CB -0.655 18.234 19.000 -0.184 0.000 0.819 882 A HN 0.463 nan 8.150 nan 0.000 0.442 883 D N -0.409 119.912 120.400 -0.132 0.000 2.144 883 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 883 D C 1.801 178.070 176.300 -0.050 0.000 0.984 883 D CA 1.073 55.071 54.000 -0.002 0.000 0.834 883 D CB -0.158 40.700 40.800 0.097 0.000 0.955 883 D HN 0.425 nan 8.370 nan 0.000 0.465 884 L N -0.467 120.583 121.223 -0.288 0.000 2.027 884 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 884 L C 2.534 179.201 176.870 -0.338 0.000 1.074 884 L CA 0.644 55.255 54.840 -0.382 0.000 0.745 884 L CB -0.317 41.310 42.059 -0.720 0.000 0.898 884 L HN 0.052 nan 8.230 nan 0.000 0.433 885 V N -0.880 118.805 119.914 -0.381 0.000 2.343 885 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 885 V C 2.465 178.546 176.094 -0.022 0.000 1.051 885 V CA 2.025 64.168 62.300 -0.261 0.000 1.036 885 V CB -0.748 30.941 31.823 -0.224 0.000 0.654 885 V HN 0.493 nan 8.190 nan 0.000 0.451 886 H N 0.841 119.838 119.070 -0.121 0.000 2.319 886 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 886 H C 2.450 177.761 175.328 -0.029 0.000 1.092 886 H CA 2.046 58.056 56.048 -0.064 0.000 1.302 886 H CB -0.335 29.388 29.762 -0.065 0.000 1.373 886 H HN 0.376 nan 8.280 nan 0.000 0.497 887 S N -0.886 114.776 115.700 -0.063 0.000 2.368 887 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 887 S C 1.983 176.549 174.600 -0.058 0.000 1.030 887 S CA 1.356 59.498 58.200 -0.097 0.000 0.999 887 S CB -0.498 62.702 63.200 0.000 0.000 0.844 887 S HN 0.692 nan 8.310 nan 0.000 0.459 888 H N 1.497 120.493 119.070 -0.122 0.000 2.352 888 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 888 H C 1.800 177.083 175.328 -0.074 0.000 1.097 888 H CA 1.765 57.749 56.048 -0.107 0.000 1.311 888 H CB -0.387 29.275 29.762 -0.167 0.000 1.377 888 H HN 0.355 nan 8.280 nan 0.000 0.504 889 I N 0.562 121.076 120.570 -0.093 0.000 2.202 889 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 889 I C 2.609 178.647 176.117 -0.133 0.000 1.091 889 I CA 1.672 62.905 61.300 -0.111 0.000 1.368 889 I CB -0.438 37.583 38.000 0.034 0.000 1.058 889 I HN 0.522 nan 8.210 nan 0.000 0.410 890 Q N 0.699 120.410 119.800 -0.149 0.000 2.369 890 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 890 Q C 1.996 177.920 176.000 -0.126 0.000 0.963 890 Q CA 1.627 57.342 55.803 -0.147 0.000 0.894 890 Q CB -0.371 28.231 28.738 -0.226 0.000 0.965 890 Q HN 0.521 nan 8.270 nan 0.000 0.475 891 S N 0.513 116.130 115.700 -0.139 0.000 2.436 891 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 891 S C 0.842 175.369 174.600 -0.121 0.000 1.014 891 S CA 0.570 58.703 58.200 -0.112 0.000 0.950 891 S CB -0.249 62.895 63.200 -0.094 0.000 0.784 891 S HN 0.599 nan 8.310 nan 0.000 0.504 892 N N 1.070 119.666 118.700 -0.174 0.000 2.782 892 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 892 N C -0.614 174.806 175.510 -0.149 0.000 1.101 892 N CA 0.925 53.881 53.050 -0.156 0.000 0.764 892 N CB -1.673 36.761 38.487 -0.089 0.000 1.122 892 N HN 0.770 nan 8.380 nan 0.000 0.561 893 E N -0.236 119.843 120.200 -0.202 0.000 2.349 893 E HA 0.179 4.529 4.350 -0.000 0.000 0.265 893 E C 1.099 177.669 176.600 -0.050 0.000 1.064 893 E CA -0.348 55.995 56.400 -0.095 0.000 0.886 893 E CB 0.582 30.266 29.700 -0.027 0.000 1.036 893 E HN 0.264 nan 8.360 nan 0.000 0.413 894 L N 1.341 122.609 121.223 0.075 0.000 2.408 894 L HA 0.164 4.504 4.340 -0.000 0.000 0.215 894 L C 0.646 177.667 176.870 0.252 0.000 1.081 894 L CA 0.095 55.045 54.840 0.185 0.000 0.840 894 L CB 0.268 42.425 42.059 0.163 0.000 1.002 894 L HN 0.648 nan 8.230 nan 0.000 0.468 895 C N -3.826 115.575 119.300 0.169 0.000 3.216 895 C HA 0.511 4.971 4.460 -0.000 0.000 0.346 895 C C 0.235 175.270 174.990 0.075 0.000 1.384 895 C CA -1.133 57.946 59.018 0.101 0.000 1.208 895 C CB 0.876 28.646 27.740 0.049 0.000 1.483 895 C HN 0.231 nan 8.230 nan 0.000 0.453 896 S N 0.616 116.339 115.700 0.038 0.000 2.600 896 S HA 0.337 4.807 4.470 -0.000 0.000 0.265 896 S C 0.861 175.467 174.600 0.009 0.000 1.325 896 S CA 0.504 58.723 58.200 0.032 0.000 1.002 896 S CB 1.106 64.319 63.200 0.022 0.000 0.921 896 S HN 1.170 nan 8.310 nan 0.000 0.554 897 K N 0.574 120.981 120.400 0.012 0.000 2.097 897 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 897 K C 2.125 178.713 176.600 -0.020 0.000 1.049 897 K CA 1.519 57.808 56.287 0.003 0.000 0.933 897 K CB -0.463 32.042 32.500 0.009 0.000 0.717 897 K HN 0.592 nan 8.250 nan 0.000 0.442 898 Q N 0.108 119.885 119.800 -0.038 0.000 2.181 898 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 898 Q C 1.918 177.834 176.000 -0.139 0.000 0.980 898 Q CA 1.057 56.812 55.803 -0.080 0.000 0.862 898 Q CB -0.341 28.339 28.738 -0.096 0.000 0.905 898 Q HN 0.308 nan 8.270 nan 0.000 0.429 899 L N 0.946 122.080 121.223 -0.148 0.000 2.362 899 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 899 L C 1.977 178.809 176.870 -0.063 0.000 1.134 899 L CA 1.739 56.481 54.840 -0.164 0.000 0.807 899 L CB -0.502 41.480 42.059 -0.127 0.000 0.927 899 L HN 0.271 nan 8.230 nan 0.000 0.447 900 T N -3.172 111.362 114.554 -0.032 0.000 3.160 900 T HA 0.057 4.406 4.350 -0.000 0.000 0.257 900 T C 0.421 175.116 174.700 -0.009 0.000 1.147 900 T CA -0.044 62.054 62.100 -0.003 0.000 1.064 900 T CB -0.272 68.600 68.868 0.007 0.000 0.949 900 T HN 0.056 nan 8.240 nan 0.000 0.526 901 L N 1.803 123.009 121.223 -0.027 0.000 2.342 901 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 901 L C -0.488 176.370 176.870 -0.019 0.000 0.997 901 L CA -0.567 54.262 54.840 -0.018 0.000 0.838 901 L CB 1.750 43.799 42.059 -0.018 0.000 1.224 901 L HN 0.034 nan 8.230 nan 0.000 0.416 902 S N 2.329 118.029 115.700 -0.000 0.000 2.645 902 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 902 S C -0.092 174.520 174.600 0.019 0.000 1.258 902 S CA -0.593 57.617 58.200 0.016 0.000 0.990 902 S CB 0.655 63.867 63.200 0.020 0.000 0.967 902 S HN 0.776 nan 8.310 nan 0.000 0.556 903 C N 3.128 122.448 119.300 0.033 0.000 2.538 903 C HA 0.084 4.544 4.460 -0.000 0.000 0.408 903 C C -0.752 174.247 174.990 0.015 0.000 1.421 903 C CA -0.777 58.258 59.018 0.028 0.000 1.642 903 C CB -0.706 27.052 27.740 0.030 0.000 2.553 903 C HN 0.704 nan 8.230 nan 0.000 0.604 904 P HA -0.082 nan 4.420 nan 0.000 0.218 904 P C 0.634 177.936 177.300 0.003 0.000 1.146 904 P CA 1.405 64.509 63.100 0.006 0.000 0.813 904 P CB 0.077 31.780 31.700 0.005 0.000 0.778 905 L N -2.192 119.033 121.223 0.002 0.000 3.110 905 L HA 0.212 4.552 4.340 -0.000 0.000 0.266 905 L C 0.403 177.271 176.870 -0.002 0.000 1.257 905 L CA -0.722 54.116 54.840 -0.003 0.000 1.038 905 L CB -0.004 42.050 42.059 -0.008 0.000 1.395 905 L HN -0.056 nan 8.230 nan 0.000 0.566 906 C N 1.442 120.745 119.300 0.004 0.000 2.596 906 C HA 0.154 4.614 4.460 -0.000 0.000 0.414 906 C C 1.735 176.727 174.990 0.003 0.000 1.396 906 C CA 0.008 59.029 59.018 0.006 0.000 1.698 906 C CB 0.178 27.927 27.740 0.015 0.000 2.572 906 C HN 0.440 nan 8.230 nan 0.000 0.604 907 V N 3.358 123.272 119.914 0.001 0.000 3.159 907 V HA 0.358 4.478 4.120 -0.000 0.000 0.333 907 V C 0.182 176.279 176.094 0.005 0.000 1.424 907 V CA -0.047 62.253 62.300 0.001 0.000 1.125 907 V CB -0.828 30.992 31.823 -0.005 0.000 1.075 907 V HN 0.842 nan 8.190 nan 0.000 0.482 908 N N 2.763 121.468 118.700 0.009 0.000 2.446 908 N HA 0.489 5.229 4.740 -0.000 0.000 0.265 908 N C -1.421 174.098 175.510 0.015 0.000 0.975 908 N CA -2.021 51.037 53.050 0.015 0.000 0.928 908 N CB 2.597 41.095 38.487 0.018 0.000 1.160 908 N HN 0.116 nan 8.380 nan 0.000 0.495 909 P HA -0.089 nan 4.420 nan 0.000 0.226 909 P C 1.195 178.494 177.300 -0.001 0.000 1.153 909 P CA 0.405 63.511 63.100 0.011 0.000 0.777 909 P CB 0.671 32.383 31.700 0.019 0.000 0.794 910 V N -0.175 119.748 119.914 0.016 0.000 2.667 910 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 910 V C 2.390 178.446 176.094 -0.062 0.000 1.065 910 V CA 1.560 63.860 62.300 -0.000 0.000 1.083 910 V CB -1.173 30.704 31.823 0.089 0.000 0.692 910 V HN 0.143 nan 8.190 nan 0.000 0.468 911 C N 0.237 119.531 119.300 -0.010 0.000 2.393 911 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 911 C C 2.815 177.793 174.990 -0.020 0.000 1.215 911 C CA 1.916 60.940 59.018 0.009 0.000 1.743 911 C CB -1.345 26.414 27.740 0.031 0.000 2.044 911 C HN 0.692 nan 8.230 nan 0.000 0.464 912 R N 1.025 121.504 120.500 -0.035 0.000 2.096 912 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 912 R C 2.008 178.251 176.300 -0.094 0.000 1.127 912 R CA 1.780 57.856 56.100 -0.039 0.000 0.968 912 R CB -0.301 29.983 30.300 -0.027 0.000 0.861 912 R HN 0.655 nan 8.270 nan 0.000 0.440 913 E N -0.584 119.490 120.200 -0.210 0.000 2.107 913 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 913 E C 1.821 178.094 176.600 -0.545 0.000 0.982 913 E CA 1.570 57.715 56.400 -0.425 0.000 0.809 913 E CB -0.001 29.297 29.700 -0.669 0.000 0.756 913 E HN 0.360 nan 8.360 nan 0.000 0.459 914 T N 1.606 115.906 114.554 -0.423 0.000 2.777 914 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 914 T C 1.823 176.637 174.700 0.189 0.000 1.040 914 T CA 1.237 63.263 62.100 -0.125 0.000 1.141 914 T CB -0.084 68.807 68.868 0.038 0.000 0.868 914 T HN 0.120 nan 8.240 nan 0.000 0.444 915 K N 1.036 121.514 120.400 0.130 0.000 2.009 915 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 915 K C 2.469 179.182 176.600 0.189 0.000 1.049 915 K CA 1.663 58.061 56.287 0.186 0.000 0.929 915 K CB -0.270 32.280 32.500 0.084 0.000 0.714 915 K HN 0.173 nan 8.250 nan 0.000 0.440 916 S N 0.581 116.331 115.700 0.084 0.000 2.399 916 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 916 S C 1.458 176.095 174.600 0.061 0.000 1.022 916 S CA 1.188 59.421 58.200 0.056 0.000 0.983 916 S CB -0.435 62.769 63.200 0.007 0.000 0.803 916 S HN 0.417 nan 8.310 nan 0.000 0.480 917 F N 1.381 121.280 119.950 -0.085 0.000 2.126 917 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 917 F C 1.559 177.201 175.800 -0.264 0.000 1.096 917 F CA 1.459 59.343 58.000 -0.192 0.000 1.255 917 F CB -0.301 38.530 39.000 -0.283 0.000 0.997 917 F HN 0.167 nan 8.300 nan 0.000 0.479 918 F N -0.074 119.965 119.950 0.148 0.000 2.179 918 F HA -0.063 4.464 4.527 -0.000 0.000 0.292 918 F C 2.783 178.598 175.800 0.026 0.000 1.089 918 F CA 1.449 59.504 58.000 0.092 0.000 1.295 918 F CB -1.261 37.857 39.000 0.197 0.000 1.041 918 F HN -0.040 nan 8.300 nan 0.000 0.487 919 T N -3.471 111.208 114.554 0.208 0.000 3.007 919 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 919 T C 1.642 176.365 174.700 0.039 0.000 1.107 919 T CA 1.435 63.602 62.100 0.112 0.000 1.118 919 T CB -0.496 68.423 68.868 0.086 0.000 0.889 919 T HN 0.078 nan 8.240 nan 0.000 0.506 920 S N 0.783 116.475 115.700 -0.012 0.000 2.556 920 S HA 0.192 4.662 4.470 -0.000 0.000 0.216 920 S C 0.613 175.151 174.600 -0.104 0.000 0.970 920 S CA -0.417 57.749 58.200 -0.057 0.000 0.912 920 S CB -0.066 63.092 63.200 -0.069 0.000 0.790 920 S HN 0.477 nan 8.310 nan 0.000 0.504 921 Q N 2.047 121.776 119.800 -0.118 0.000 2.349 921 Q HA 0.042 4.382 4.340 -0.000 0.000 0.287 921 Q C 0.324 176.284 176.000 -0.067 0.000 1.044 921 Q CA 0.374 56.098 55.803 -0.130 0.000 0.918 921 Q CB 0.249 28.947 28.738 -0.067 0.000 1.242 921 Q HN 0.485 nan 8.270 nan 0.000 0.405 922 Q N 2.091 121.849 119.800 -0.071 0.000 2.395 922 Q HA 0.091 4.431 4.340 -0.000 0.000 0.271 922 Q C -0.288 175.695 176.000 -0.029 0.000 1.026 922 Q CA -0.370 55.406 55.803 -0.045 0.000 0.900 922 Q CB 0.435 29.146 28.738 -0.046 0.000 1.266 922 Q HN 0.432 nan 8.270 nan 0.000 0.430 923 L N 0.000 121.209 121.223 -0.023 0.000 2.949 923 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 923 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 923 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 923 L HN 0.000 nan 8.230 nan 0.000 0.502