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 1bml_1_A DATA FIRST_RESID 542 DATA SEQUENCE AAPSFDcGKP QVEPKKcPGR VVGGcVAHPH SWPWQVSLRT RFGMHFcGGT DATA SEQUENCE LISPEWVLTA AHcLEKSPRP SSYKVILGAH QEVNLEPHVQ EIEVSRLFLE DATA SEQUENCE PTRKDIALLK LSSPAVITDK VIPAcLPSPN YVVADRTEcF ITGWGETQGT DATA SEQUENCE FGAGLLKEAQ LPVIENKVcN RYEFLNGRVQ STELcAGHLA GGTDScQGDA DATA SEQUENCE GGPLVcFEKD KYILQGVTSW GLGcARPNKP GVYVRVSRFV TWIEGVMRNN 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 542 A HA 0.000 nan 4.320 nan 0.000 0.244 542 A C 0.000 177.493 177.584 -0.152 0.000 1.274 542 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 542 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 543 A N -0.341 122.406 122.820 -0.121 0.000 1.872 543 A HA 0.262 4.582 4.320 0.000 0.000 0.214 543 A C 0.012 177.479 177.584 -0.196 0.000 1.187 543 A CA 2.293 54.268 52.037 -0.105 0.000 0.614 543 A CB -1.741 17.226 19.000 -0.055 0.000 0.826 543 A HN 0.644 nan 8.150 nan 0.000 0.442 544 P HA 0.215 nan 4.420 nan 0.000 0.239 544 P C 0.016 177.054 177.300 -0.437 0.000 1.188 544 P CA 0.613 63.568 63.100 -0.241 0.000 0.794 544 P CB 0.503 32.118 31.700 -0.143 0.000 0.937 545 S N -1.304 114.041 115.700 -0.590 0.000 2.651 545 S HA 0.600 5.070 4.470 0.000 0.000 0.279 545 S C -0.698 173.380 174.600 -0.871 0.000 1.148 545 S CA -0.435 57.329 58.200 -0.727 0.000 0.837 545 S CB 1.009 64.052 63.200 -0.263 0.000 1.138 545 S HN -0.063 nan 8.310 nan 0.000 0.478 546 F N -0.121 119.856 119.950 0.045 0.000 2.960 546 F HA 0.452 4.979 4.527 0.000 0.000 0.345 546 F C -0.092 175.743 175.800 0.057 0.000 1.147 546 F CA -0.578 57.452 58.000 0.049 0.000 1.099 546 F CB 0.125 39.160 39.000 0.059 0.000 1.219 546 F HN 0.477 nan 8.300 nan 0.000 0.525 547 D N 2.018 122.543 120.400 0.209 0.000 3.114 547 D HA -0.152 4.488 4.640 0.000 0.000 0.253 547 D C 0.161 176.599 176.300 0.229 0.000 1.046 547 D CA 0.213 54.313 54.000 0.166 0.000 0.897 547 D CB -1.072 39.807 40.800 0.132 0.000 1.018 547 D HN 0.475 nan 8.370 nan 0.000 0.425 548 c N -0.633 118.111 118.600 0.241 0.000 2.705 548 c HA 0.706 5.276 4.570 0.000 0.000 0.382 548 c C 2.307 176.534 174.090 0.228 0.000 1.322 548 c CA 0.415 56.897 56.329 0.255 0.000 2.290 548 c CB 0.534 43.160 42.510 0.193 0.000 2.650 548 c HN 1.384 nan 8.230 nan 0.000 0.695 549 G N 1.048 110.006 108.800 0.264 0.000 2.233 549 G HA2 -0.241 3.719 3.960 0.000 0.000 0.270 549 G HA3 -0.241 3.719 3.960 0.000 0.000 0.270 549 G C -0.116 175.131 174.900 0.577 0.000 1.011 549 G CA 0.725 46.002 45.100 0.295 0.000 0.762 549 G HN 0.957 nan 8.290 nan 0.000 0.511 550 K N 0.994 121.697 120.400 0.505 0.000 2.621 550 K HA 0.314 4.634 4.320 0.000 0.000 0.233 550 K C -2.609 174.116 176.600 0.208 0.000 0.972 550 K CA -1.688 54.805 56.287 0.343 0.000 0.988 550 K CB 2.836 35.469 32.500 0.222 0.000 1.187 550 K HN 0.142 nan 8.250 nan 0.000 0.471 551 P HA 0.057 nan 4.420 nan 0.000 0.272 551 P C 0.006 177.238 177.300 -0.113 0.000 1.230 551 P CA -0.185 62.812 63.100 -0.171 0.000 0.788 551 P CB 1.174 32.607 31.700 -0.445 0.000 0.949 552 Q N 0.295 120.013 119.800 -0.136 0.000 2.354 552 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 552 Q C 0.121 176.039 176.000 -0.136 0.000 0.933 552 Q CA 0.728 56.468 55.803 -0.104 0.000 0.901 552 Q CB -0.242 28.439 28.738 -0.096 0.000 1.007 552 Q HN 0.259 nan 8.270 nan 0.000 0.495 553 V N 2.025 121.824 119.914 -0.191 0.000 2.350 553 V HA 0.182 4.302 4.120 0.000 0.000 0.276 553 V C 0.245 176.187 176.094 -0.254 0.000 1.028 553 V CA -0.899 61.277 62.300 -0.207 0.000 0.860 553 V CB 1.476 33.176 31.823 -0.204 0.000 0.990 553 V HN 0.021 nan 8.190 nan 0.000 0.453 554 E N 7.000 127.083 120.200 -0.195 0.000 2.383 554 E HA 0.145 4.495 4.350 0.000 0.000 0.257 554 E C -2.368 174.152 176.600 -0.132 0.000 1.079 554 E CA -1.644 54.651 56.400 -0.174 0.000 0.934 554 E CB 1.054 30.689 29.700 -0.108 0.000 0.978 554 E HN 0.420 nan 8.360 nan 0.000 0.462 555 P HA 0.063 nan 4.420 nan 0.000 0.275 555 P C -0.898 176.354 177.300 -0.079 0.000 1.228 555 P CA -0.236 62.667 63.100 -0.327 0.000 0.786 555 P CB 0.216 31.310 31.700 -1.010 0.000 0.927 556 K N 2.099 122.412 120.400 -0.145 0.000 2.316 556 K HA 0.240 4.560 4.320 0.000 0.000 0.289 556 K C -0.219 176.430 176.600 0.083 0.000 1.070 556 K CA -0.411 55.799 56.287 -0.128 0.000 0.928 556 K CB 0.352 32.563 32.500 -0.481 0.000 1.039 556 K HN 0.218 nan 8.250 nan 0.000 0.480 557 K N 3.346 123.846 120.400 0.165 0.000 2.262 557 K HA 0.072 4.393 4.320 0.000 0.000 0.288 557 K C -0.533 176.254 176.600 0.312 0.000 1.090 557 K CA -0.565 55.966 56.287 0.408 0.000 0.918 557 K CB 0.676 33.408 32.500 0.387 0.000 1.139 557 K HN 0.611 nan 8.250 nan 0.000 0.462 558 c N 5.655 124.444 118.600 0.315 0.000 2.693 558 c HA 0.058 4.628 4.570 0.000 0.000 0.393 558 c C -1.766 172.357 174.090 0.056 0.000 1.348 558 c CA -1.255 55.155 56.329 0.134 0.000 1.508 558 c CB -1.312 41.260 42.510 0.104 0.000 2.295 558 c HN 0.593 nan 8.230 nan 0.000 0.605 559 P HA -0.037 nan 4.420 nan 0.000 0.248 559 P C 0.510 177.813 177.300 0.004 0.000 1.127 559 P CA 1.084 64.199 63.100 0.026 0.000 0.801 559 P CB 0.019 31.732 31.700 0.021 0.000 0.732 560 G N 3.828 112.636 108.800 0.014 0.000 3.471 560 G HA2 -0.011 3.949 3.960 0.000 0.000 0.254 560 G HA3 -0.011 3.949 3.960 0.000 0.000 0.254 560 G C 1.055 176.016 174.900 0.101 0.000 1.199 560 G CA -0.421 44.730 45.100 0.085 0.000 1.683 560 G HN 0.325 nan 8.290 nan 0.000 0.625 561 R N -1.532 118.991 120.500 0.038 0.000 2.832 561 R HA -0.301 4.039 4.340 0.000 0.000 0.114 561 R C 0.553 176.879 176.300 0.042 0.000 0.456 561 R CA 2.210 58.325 56.100 0.025 0.000 0.481 561 R CB -1.305 28.992 30.300 -0.005 0.000 0.528 561 R HN 0.428 nan 8.270 nan 0.000 0.372 562 V N -2.067 117.830 119.914 -0.028 0.000 3.167 562 V HA 0.483 4.603 4.120 0.000 0.000 0.293 562 V C -1.168 174.915 176.094 -0.017 0.000 1.379 562 V CA -0.908 61.374 62.300 -0.029 0.000 1.019 562 V CB 2.822 34.609 31.823 -0.060 0.000 1.115 562 V HN -0.127 nan 8.190 nan 0.000 0.442 563 V N 2.318 122.227 119.914 -0.009 0.000 2.577 563 V HA 0.909 5.029 4.120 0.000 0.000 0.303 563 V C 0.599 176.690 176.094 -0.006 0.000 1.042 563 V CA 0.581 62.880 62.300 -0.002 0.000 0.872 563 V CB 1.091 32.915 31.823 0.002 0.000 0.998 563 V HN 1.702 nan 8.190 nan 0.000 0.423 564 G N 3.823 112.625 108.800 0.002 0.000 2.598 564 G HA2 0.332 4.292 3.960 0.000 0.000 0.244 564 G HA3 0.332 4.292 3.960 0.000 0.000 0.244 564 G C 0.730 175.627 174.900 -0.004 0.000 1.302 564 G CA 0.047 45.143 45.100 -0.006 0.000 0.903 564 G HN 2.449 nan 8.290 nan 0.000 0.575 565 G N -1.856 106.931 108.800 -0.022 0.000 2.547 565 G HA2 0.239 4.199 3.960 0.000 0.000 0.271 565 G HA3 0.239 4.199 3.960 0.000 0.000 0.271 565 G C 1.144 176.060 174.900 0.028 0.000 1.209 565 G CA 2.153 47.246 45.100 -0.011 0.000 0.959 565 G HN 3.116 nan 8.290 nan 0.000 0.563 566 c N -2.947 115.678 118.600 0.042 0.000 3.314 566 c HA 0.793 5.363 4.570 0.000 0.000 0.344 566 c C 0.097 174.231 174.090 0.073 0.000 1.461 566 c CA -0.481 55.899 56.329 0.086 0.000 1.249 566 c CB 0.999 43.559 42.510 0.082 0.000 1.632 566 c HN 1.503 nan 8.230 nan 0.000 0.452 567 V N 1.767 121.749 119.914 0.113 0.000 2.546 567 V HA 0.604 4.724 4.120 0.000 0.000 0.284 567 V C 1.003 177.169 176.094 0.119 0.000 1.050 567 V CA 0.502 62.853 62.300 0.085 0.000 0.981 567 V CB 0.609 32.488 31.823 0.093 0.000 0.990 567 V HN 1.358 nan 8.190 nan 0.000 0.474 568 A N 3.239 126.159 122.820 0.167 0.000 2.313 568 A HA 0.414 4.734 4.320 0.000 0.000 0.261 568 A C 0.068 177.751 177.584 0.164 0.000 1.090 568 A CA -0.364 51.790 52.037 0.195 0.000 0.807 568 A CB -0.180 19.027 19.000 0.346 0.000 1.055 568 A HN 0.959 nan 8.150 nan 0.000 0.492 569 H N 0.884 119.969 119.070 0.024 0.000 2.848 569 H HA 0.204 4.760 4.556 0.000 0.000 0.341 569 H C -2.139 173.026 175.328 -0.271 0.000 1.060 569 H CA -1.205 54.787 56.048 -0.093 0.000 1.444 569 H CB 0.292 29.973 29.762 -0.135 0.000 1.446 569 H HN 0.400 nan 8.280 nan 0.000 0.583 570 P HA -0.047 nan 4.420 nan 0.000 0.264 570 P C -0.747 176.237 177.300 -0.527 0.000 1.193 570 P CA 0.506 63.046 63.100 -0.933 0.000 0.763 570 P CB 0.186 31.303 31.700 -0.971 0.000 0.810 571 H N 0.101 119.029 119.070 -0.238 0.000 2.903 571 H HA -0.145 4.411 4.556 0.000 0.000 0.285 571 H C 0.776 175.908 175.328 -0.326 0.000 1.231 571 H CA 0.819 56.747 56.048 -0.200 0.000 1.135 571 H CB -2.375 27.277 29.762 -0.183 0.000 1.328 571 H HN 0.461 nan 8.280 nan 0.000 0.388 572 S N -1.817 113.651 115.700 -0.386 0.000 2.548 572 S HA 0.040 4.510 4.470 0.000 0.000 0.215 572 S C 0.362 174.278 174.600 -1.140 0.000 0.976 572 S CA -0.137 57.637 58.200 -0.709 0.000 0.908 572 S CB 0.072 62.807 63.200 -0.775 0.000 0.781 572 S HN 0.489 nan 8.310 nan 0.000 0.519 573 W N 1.953 122.933 121.300 -0.533 0.000 1.986 573 W HA 0.468 5.128 4.660 0.000 0.000 0.287 573 W C -2.414 173.498 176.519 -1.011 0.000 0.866 573 W CA -2.264 54.529 57.345 -0.919 0.000 2.056 573 W CB 0.648 29.768 29.460 -0.566 0.000 2.290 573 W HN 0.119 nan 8.180 nan 0.000 0.396 574 P HA -0.255 nan 4.420 nan 0.000 0.216 574 P C 1.266 178.422 177.300 -0.240 0.000 1.154 574 P CA 2.295 65.134 63.100 -0.435 0.000 0.865 574 P CB -0.067 31.445 31.700 -0.315 0.000 0.789 575 W N -0.348 121.019 121.300 0.111 0.000 2.525 575 W HA 0.053 4.713 4.660 0.000 0.000 0.259 575 W C 0.829 177.411 176.519 0.105 0.000 1.253 575 W CA -0.313 57.091 57.345 0.098 0.000 1.262 575 W CB -2.024 27.498 29.460 0.104 0.000 1.122 575 W HN -0.073 nan 8.180 nan 0.000 0.607 576 Q N 1.957 121.808 119.800 0.085 0.000 2.283 576 Q HA 0.219 4.559 4.340 0.000 0.000 0.301 576 Q C -0.728 175.386 176.000 0.191 0.000 1.063 576 Q CA 0.480 56.370 55.803 0.145 0.000 0.952 576 Q CB 0.724 29.458 28.738 -0.006 0.000 1.166 576 Q HN 0.126 nan 8.270 nan 0.000 0.381 577 V N 3.055 123.091 119.914 0.203 0.000 3.001 577 V HA 0.600 4.720 4.120 0.000 0.000 0.314 577 V C -0.930 175.288 176.094 0.206 0.000 1.099 577 V CA -0.674 61.737 62.300 0.185 0.000 0.989 577 V CB 2.418 34.303 31.823 0.105 0.000 1.040 577 V HN 0.810 nan 8.190 nan 0.000 0.434 578 S N 3.012 118.774 115.700 0.105 0.000 2.530 578 S HA 0.631 5.101 4.470 0.000 0.000 0.322 578 S C -1.045 173.378 174.600 -0.295 0.000 1.085 578 S CA -0.463 57.677 58.200 -0.100 0.000 1.096 578 S CB 0.649 63.729 63.200 -0.200 0.000 0.988 578 S HN 0.485 nan 8.310 nan 0.000 0.466 579 L N 5.885 126.807 121.223 -0.502 0.000 2.319 579 L HA 0.539 4.879 4.340 0.000 0.000 0.280 579 L C 0.778 177.235 176.870 -0.687 0.000 1.099 579 L CA 0.605 55.093 54.840 -0.588 0.000 0.828 579 L CB 0.596 42.115 42.059 -0.900 0.000 1.150 579 L HN 0.717 nan 8.230 nan 0.000 0.442 580 R N 0.768 121.144 120.500 -0.205 0.000 2.987 580 R HA 0.696 5.036 4.340 0.000 0.000 0.248 580 R C -0.457 176.050 176.300 0.346 0.000 1.264 580 R CA -0.770 55.367 56.100 0.063 0.000 1.026 580 R CB 1.654 31.951 30.300 -0.004 0.000 1.286 580 R HN 0.612 nan 8.270 nan 0.000 0.483 581 T N -2.261 112.467 114.554 0.291 0.000 2.889 581 T HA 0.274 4.624 4.350 0.000 0.000 0.278 581 T C 1.002 175.740 174.700 0.063 0.000 0.995 581 T CA -0.834 61.385 62.100 0.199 0.000 0.966 581 T CB 1.184 70.192 68.868 0.232 0.000 1.237 581 T HN 0.533 nan 8.240 nan 0.000 0.591 582 R N -0.548 119.916 120.500 -0.061 0.000 2.211 582 R HA -0.030 4.310 4.340 0.000 0.000 0.240 582 R C 1.195 177.148 176.300 -0.579 0.000 1.144 582 R CA 1.557 57.429 56.100 -0.380 0.000 0.992 582 R CB -0.601 29.327 30.300 -0.620 0.000 0.869 582 R HN 0.601 nan 8.270 nan 0.000 0.462 583 F N -0.995 118.945 119.950 -0.016 0.000 2.695 583 F HA 0.348 4.875 4.527 0.000 0.000 0.303 583 F C 1.469 177.266 175.800 -0.005 0.000 1.091 583 F CA 0.222 58.214 58.000 -0.013 0.000 1.300 583 F CB 0.618 39.609 39.000 -0.014 0.000 1.071 583 F HN 0.124 nan 8.300 nan 0.000 0.578 584 G N 0.879 109.758 108.800 0.130 0.000 2.132 584 G HA2 -0.293 3.667 3.960 0.000 0.000 0.228 584 G HA3 -0.293 3.667 3.960 0.000 0.000 0.228 584 G C -0.078 174.881 174.900 0.099 0.000 1.000 584 G CA -0.282 44.863 45.100 0.075 0.000 0.693 584 G HN 0.198 nan 8.290 nan 0.000 0.515 585 M N 1.004 120.705 119.600 0.169 0.000 2.105 585 M HA 0.394 4.874 4.480 0.000 0.000 0.350 585 M C 0.431 176.884 176.300 0.254 0.000 1.308 585 M CA -0.608 54.799 55.300 0.178 0.000 1.108 585 M CB 0.643 33.346 32.600 0.171 0.000 1.622 585 M HN 0.351 nan 8.290 nan 0.000 0.468 586 H N 3.504 122.616 119.070 0.069 0.000 2.964 586 H HA 0.115 4.671 4.556 0.000 0.000 0.328 586 H C -0.008 175.421 175.328 0.168 0.000 1.030 586 H CA 0.062 56.130 56.048 0.035 0.000 1.445 586 H CB 0.482 30.220 29.762 -0.040 0.000 1.449 586 H HN 0.784 nan 8.280 nan 0.000 0.581 587 F N 1.785 121.945 119.950 0.349 0.000 2.880 587 F HA 0.419 4.946 4.527 0.000 0.000 0.346 587 F C -0.779 175.206 175.800 0.308 0.000 1.054 587 F CA -0.708 57.494 58.000 0.337 0.000 1.151 587 F CB -0.019 39.088 39.000 0.177 0.000 1.066 587 F HN 0.433 nan 8.300 nan 0.000 0.566 588 c N 0.399 118.782 118.600 -0.362 0.000 3.312 588 c HA 0.757 5.327 4.570 0.000 0.000 0.332 588 c C 0.503 174.434 174.090 -0.264 0.000 1.340 588 c CA -0.530 55.689 56.329 -0.184 0.000 1.265 588 c CB 1.192 43.534 42.510 -0.280 0.000 1.563 588 c HN 0.715 nan 8.230 nan 0.000 0.471 589 G N -0.090 108.701 108.800 -0.015 0.000 2.521 589 G HA2 0.813 4.774 3.960 0.000 0.000 0.323 589 G HA3 0.813 4.774 3.960 0.000 0.000 0.323 589 G C -0.409 174.483 174.900 -0.013 0.000 1.211 589 G CA 0.153 45.271 45.100 0.029 0.000 0.979 589 G HN 1.401 nan 8.290 nan 0.000 0.490 590 G N -1.596 107.229 108.800 0.041 0.000 2.677 590 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 590 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 590 G C -1.122 173.850 174.900 0.120 0.000 1.435 590 G CA -0.399 44.733 45.100 0.053 0.000 0.826 590 G HN 0.684 nan 8.290 nan 0.000 0.491 591 T N 0.321 114.955 114.554 0.133 0.000 2.885 591 T HA 0.527 4.878 4.350 0.000 0.000 0.285 591 T C -0.846 173.963 174.700 0.183 0.000 1.019 591 T CA -0.458 61.757 62.100 0.192 0.000 1.010 591 T CB 1.895 70.852 68.868 0.148 0.000 1.022 591 T HN 0.429 nan 8.240 nan 0.000 0.466 592 L N 3.611 124.977 121.223 0.239 0.000 2.260 592 L HA 0.382 4.722 4.340 0.000 0.000 0.289 592 L C 0.345 177.322 176.870 0.178 0.000 1.057 592 L CA -0.196 54.760 54.840 0.194 0.000 0.811 592 L CB 0.140 42.314 42.059 0.191 0.000 1.184 592 L HN 0.574 nan 8.230 nan 0.000 0.429 593 I N 2.043 122.712 120.570 0.165 0.000 2.368 593 I HA 0.133 4.303 4.170 0.000 0.000 0.238 593 I C 0.969 177.196 176.117 0.184 0.000 1.076 593 I CA 1.030 62.425 61.300 0.157 0.000 1.397 593 I CB -0.310 37.783 38.000 0.155 0.000 1.141 593 I HN 0.760 nan 8.210 nan 0.000 0.430 594 S N -1.262 114.560 115.700 0.203 0.000 2.661 594 S HA 0.493 4.963 4.470 0.000 0.000 0.285 594 S C -2.317 172.303 174.600 0.033 0.000 1.138 594 S CA -1.151 57.140 58.200 0.152 0.000 0.855 594 S CB 1.412 64.834 63.200 0.370 0.000 1.136 594 S HN -0.152 nan 8.310 nan 0.000 0.484 595 P HA -0.072 nan 4.420 nan 0.000 0.221 595 P C 0.553 177.809 177.300 -0.073 0.000 1.141 595 P CA 1.334 64.362 63.100 -0.120 0.000 0.794 595 P CB 0.056 31.670 31.700 -0.144 0.000 0.764 596 E N -3.798 116.368 120.200 -0.058 0.000 2.514 596 E HA 0.054 4.404 4.350 0.000 0.000 0.215 596 E C -0.232 176.099 176.600 -0.448 0.000 0.946 596 E CA -0.082 56.144 56.400 -0.290 0.000 1.038 596 E CB 0.288 29.735 29.700 -0.422 0.000 1.069 596 E HN 0.271 nan 8.360 nan 0.000 0.503 597 W N 0.958 122.274 121.300 0.026 0.000 2.587 597 W HA 0.470 5.130 4.660 0.000 0.000 0.324 597 W C -0.561 175.979 176.519 0.034 0.000 1.040 597 W CA -0.678 56.688 57.345 0.035 0.000 1.222 597 W CB 1.338 30.819 29.460 0.036 0.000 1.381 597 W HN -0.332 nan 8.180 nan 0.000 0.483 598 V N 4.684 124.764 119.914 0.277 0.000 2.555 598 V HA 0.425 4.545 4.120 0.000 0.000 0.302 598 V C -0.846 175.357 176.094 0.182 0.000 1.038 598 V CA -1.064 61.343 62.300 0.179 0.000 0.887 598 V CB 1.696 33.576 31.823 0.095 0.000 0.991 598 V HN 0.339 nan 8.190 nan 0.000 0.434 599 L N 4.932 126.243 121.223 0.147 0.000 2.287 599 L HA 0.791 5.131 4.340 0.000 0.000 0.287 599 L C 0.009 176.931 176.870 0.087 0.000 1.022 599 L CA 0.884 55.800 54.840 0.126 0.000 0.814 599 L CB 1.576 43.703 42.059 0.115 0.000 1.217 599 L HN 0.863 nan 8.230 nan 0.000 0.420 600 T N 3.245 117.839 114.554 0.068 0.000 2.804 600 T HA 0.834 5.184 4.350 0.000 0.000 0.290 600 T C -0.996 173.705 174.700 0.002 0.000 1.099 600 T CA -0.160 61.953 62.100 0.021 0.000 1.011 600 T CB 1.290 70.148 68.868 -0.015 0.000 1.291 600 T HN 0.818 nan 8.240 nan 0.000 0.523 601 A N 0.939 123.729 122.820 -0.050 0.000 2.366 601 A HA 0.668 4.988 4.320 0.000 0.000 0.272 601 A C 1.562 179.091 177.584 -0.091 0.000 1.135 601 A CA 0.204 52.190 52.037 -0.085 0.000 0.804 601 A CB -0.033 18.844 19.000 -0.205 0.000 1.064 601 A HN 1.274 nan 8.150 nan 0.000 0.499 602 A N 1.669 124.480 122.820 -0.015 0.000 2.024 602 A HA -0.172 4.148 4.320 0.000 0.000 0.220 602 A C 1.801 179.422 177.584 0.062 0.000 1.164 602 A CA 1.817 53.868 52.037 0.023 0.000 0.643 602 A CB -0.952 18.066 19.000 0.029 0.000 0.806 602 A HN 1.081 nan 8.150 nan 0.000 0.451 603 H N -1.954 117.151 119.070 0.059 0.000 2.462 603 H HA -0.082 4.474 4.556 0.000 0.000 0.292 603 H C 1.964 177.358 175.328 0.110 0.000 1.049 603 H CA 1.343 57.433 56.048 0.069 0.000 1.334 603 H CB -0.919 28.880 29.762 0.062 0.000 1.404 603 H HN 0.405 nan 8.280 nan 0.000 0.544 604 c N 1.449 119.956 118.600 -0.155 0.000 2.403 604 c HA -0.092 4.478 4.570 0.000 0.000 0.282 604 c C 2.409 176.628 174.090 0.216 0.000 1.297 604 c CA 0.796 57.203 56.329 0.131 0.000 1.785 604 c CB -0.974 41.647 42.510 0.186 0.000 1.963 604 c HN 0.525 nan 8.230 nan 0.000 0.507 605 L N -0.061 121.219 121.223 0.095 0.000 2.791 605 L HA 0.213 4.553 4.340 0.000 0.000 0.239 605 L C 1.786 178.735 176.870 0.132 0.000 1.203 605 L CA 0.174 55.060 54.840 0.077 0.000 1.002 605 L CB -0.812 41.148 42.059 -0.165 0.000 1.295 605 L HN 0.291 nan 8.230 nan 0.000 0.504 606 E N 1.110 121.384 120.200 0.123 0.000 2.110 606 E HA -0.218 4.132 4.350 0.000 0.000 0.193 606 E C 1.882 178.531 176.600 0.080 0.000 0.988 606 E CA 1.066 57.526 56.400 0.099 0.000 0.804 606 E CB 0.179 29.940 29.700 0.102 0.000 0.745 606 E HN 0.371 nan 8.360 nan 0.000 0.458 607 K N -0.126 120.315 120.400 0.069 0.000 2.148 607 K HA 0.016 4.336 4.320 0.000 0.000 0.204 607 K C 0.179 176.801 176.600 0.036 0.000 1.050 607 K CA 0.555 56.855 56.287 0.021 0.000 0.942 607 K CB 0.335 32.803 32.500 -0.054 0.000 0.724 607 K HN -0.152 nan 8.250 nan 0.000 0.446 608 S N -0.995 114.782 115.700 0.129 0.000 2.614 608 S HA 0.260 4.730 4.470 0.000 0.000 0.275 608 S C -2.542 172.211 174.600 0.255 0.000 1.161 608 S CA -1.271 57.004 58.200 0.125 0.000 0.969 608 S CB 1.696 64.874 63.200 -0.037 0.000 1.059 608 S HN -0.010 nan 8.310 nan 0.000 0.482 609 P HA 0.086 nan 4.420 nan 0.000 0.240 609 P C -0.170 177.203 177.300 0.122 0.000 1.190 609 P CA 0.003 63.175 63.100 0.119 0.000 0.781 609 P CB 0.210 31.953 31.700 0.072 0.000 0.931 610 R N 1.431 122.007 120.500 0.126 0.000 2.296 610 R HA 0.133 4.474 4.340 0.000 0.000 0.323 610 R C -1.649 174.753 176.300 0.170 0.000 1.067 610 R CA -1.320 54.834 56.100 0.090 0.000 0.946 610 R CB 0.194 30.513 30.300 0.032 0.000 0.991 610 R HN 0.106 nan 8.270 nan 0.000 0.448 611 P HA -0.131 nan 4.420 nan 0.000 0.223 611 P C 1.270 178.664 177.300 0.158 0.000 1.151 611 P CA 0.929 64.141 63.100 0.187 0.000 0.787 611 P CB 0.203 31.927 31.700 0.041 0.000 0.788 612 S N -0.009 115.726 115.700 0.058 0.000 2.419 612 S HA -0.130 4.340 4.470 0.000 0.000 0.235 612 S C 1.744 176.322 174.600 -0.037 0.000 1.019 612 S CA 1.571 59.773 58.200 0.004 0.000 0.982 612 S CB -1.597 61.591 63.200 -0.021 0.000 0.789 612 S HN 0.245 nan 8.310 nan 0.000 0.490 613 S N -0.452 115.192 115.700 -0.093 0.000 2.650 613 S HA 0.283 4.753 4.470 0.000 0.000 0.219 613 S C -0.343 174.003 174.600 -0.422 0.000 0.960 613 S CA -0.568 57.461 58.200 -0.284 0.000 0.925 613 S CB -0.611 62.342 63.200 -0.411 0.000 0.775 613 S HN 0.629 nan 8.310 nan 0.000 0.525 614 Y N 1.037 121.362 120.300 0.042 0.000 2.485 614 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 614 Y C 0.032 175.955 175.900 0.039 0.000 0.998 614 Y CA -1.175 56.984 58.100 0.097 0.000 1.059 614 Y CB 1.572 40.105 38.460 0.123 0.000 1.234 614 Y HN -0.097 nan 8.280 nan 0.000 0.461 615 K N 1.900 122.413 120.400 0.188 0.000 2.471 615 K HA 0.649 4.969 4.320 0.000 0.000 0.252 615 K C -1.882 174.731 176.600 0.022 0.000 0.938 615 K CA -0.611 55.715 56.287 0.065 0.000 0.796 615 K CB 1.576 34.084 32.500 0.013 0.000 1.161 615 K HN 0.532 nan 8.250 nan 0.000 0.425 616 V N 5.520 125.432 119.914 -0.003 0.000 2.465 616 V HA 0.359 4.479 4.120 0.000 0.000 0.279 616 V C -0.292 175.776 176.094 -0.043 0.000 1.045 616 V CA -0.649 61.633 62.300 -0.031 0.000 0.938 616 V CB 1.122 32.932 31.823 -0.020 0.000 0.986 616 V HN 0.613 nan 8.190 nan 0.000 0.467 617 I N 6.281 126.817 120.570 -0.057 0.000 2.389 617 I HA 0.505 4.676 4.170 0.000 0.000 0.288 617 I C -0.370 175.744 176.117 -0.006 0.000 0.999 617 I CA 0.138 61.403 61.300 -0.058 0.000 1.129 617 I CB 1.587 39.517 38.000 -0.117 0.000 1.288 617 I HN 0.410 nan 8.210 nan 0.000 0.444 618 L N 5.055 126.282 121.223 0.008 0.000 2.342 618 L HA 0.810 5.150 4.340 0.000 0.000 0.271 618 L C 0.773 177.694 176.870 0.085 0.000 1.008 618 L CA -0.796 54.080 54.840 0.061 0.000 0.818 618 L CB 1.658 43.744 42.059 0.045 0.000 1.296 618 L HN 0.750 nan 8.230 nan 0.000 0.427 619 G N 1.259 110.162 108.800 0.171 0.000 2.324 619 G HA2 0.079 4.039 3.960 0.000 0.000 0.292 619 G HA3 0.079 4.039 3.960 0.000 0.000 0.292 619 G C -0.186 174.942 174.900 0.382 0.000 1.079 619 G CA 0.176 45.452 45.100 0.293 0.000 1.026 619 G HN 0.976 nan 8.290 nan 0.000 0.506 620 A N -0.935 122.116 122.820 0.385 0.000 2.387 620 A HA 0.954 5.274 4.320 0.000 0.000 0.298 620 A C 0.315 178.211 177.584 0.520 0.000 1.165 620 A CA 0.462 52.699 52.037 0.333 0.000 0.814 620 A CB 1.428 20.454 19.000 0.043 0.000 1.357 620 A HN 1.168 nan 8.150 nan 0.000 0.443 621 H N -1.355 117.879 119.070 0.273 0.000 3.051 621 H HA 0.226 4.782 4.556 0.000 0.000 0.218 621 H C -0.309 175.226 175.328 0.344 0.000 0.898 621 H CA 0.439 56.685 56.048 0.330 0.000 0.989 621 H CB 0.473 30.250 29.762 0.024 0.000 1.343 621 H HN 0.482 nan 8.280 nan 0.000 0.499 622 Q N 1.565 121.415 119.800 0.082 0.000 2.267 622 Q HA 0.088 4.428 4.340 0.000 0.000 0.255 622 Q C 0.699 176.441 176.000 -0.430 0.000 0.923 622 Q CA 0.046 55.775 55.803 -0.123 0.000 0.925 622 Q CB 1.995 30.690 28.738 -0.071 0.000 1.195 622 Q HN 0.590 nan 8.270 nan 0.000 0.417 623 E N 1.713 121.612 120.200 -0.503 0.000 2.152 623 E HA -0.104 4.246 4.350 0.000 0.000 0.192 623 E C 0.769 177.168 176.600 -0.335 0.000 0.983 623 E CA 0.906 56.914 56.400 -0.653 0.000 0.818 623 E CB 0.593 30.041 29.700 -0.420 0.000 0.758 623 E HN 0.464 nan 8.360 nan 0.000 0.467 624 V N 0.120 119.908 119.914 -0.209 0.000 3.050 624 V HA 0.051 4.171 4.120 0.000 0.000 0.223 624 V C 0.662 176.692 176.094 -0.107 0.000 1.162 624 V CA 0.106 62.330 62.300 -0.128 0.000 1.247 624 V CB -0.712 31.063 31.823 -0.081 0.000 1.125 624 V HN 0.080 nan 8.190 nan 0.000 0.508 625 N N 1.369 120.020 118.700 -0.083 0.000 2.407 625 N HA 0.152 4.892 4.740 0.000 0.000 0.250 625 N C -0.862 174.606 175.510 -0.071 0.000 1.236 625 N CA -0.343 52.671 53.050 -0.060 0.000 0.879 625 N CB 0.387 38.851 38.487 -0.038 0.000 1.088 625 N HN 0.080 nan 8.380 nan 0.000 0.450 626 L N 2.218 123.405 121.223 -0.061 0.000 2.371 626 L HA 0.214 4.554 4.340 0.000 0.000 0.272 626 L C 0.140 176.977 176.870 -0.055 0.000 1.124 626 L CA 0.068 54.865 54.840 -0.072 0.000 0.816 626 L CB 0.935 42.951 42.059 -0.071 0.000 1.129 626 L HN 0.524 nan 8.230 nan 0.000 0.448 627 E N 5.397 125.546 120.200 -0.085 0.000 2.216 627 E HA 0.292 4.642 4.350 0.000 0.000 0.279 627 E C -1.517 175.002 176.600 -0.134 0.000 0.997 627 E CA -1.363 54.993 56.400 -0.073 0.000 0.817 627 E CB 1.071 30.708 29.700 -0.104 0.000 1.096 627 E HN 0.415 nan 8.360 nan 0.000 0.393 628 P HA -0.274 nan 4.420 nan 0.000 0.212 628 P C 1.133 178.397 177.300 -0.062 0.000 1.178 628 P CA 1.672 64.756 63.100 -0.027 0.000 0.915 628 P CB -0.141 31.579 31.700 0.033 0.000 0.788 629 H N -0.696 118.365 119.070 -0.015 0.000 2.560 629 H HA 0.037 4.593 4.556 0.000 0.000 0.283 629 H C 0.550 175.863 175.328 -0.025 0.000 1.028 629 H CA 0.035 56.063 56.048 -0.034 0.000 1.221 629 H CB -1.053 28.668 29.762 -0.069 0.000 1.363 629 H HN -0.073 nan 8.280 nan 0.000 0.594 630 V N 2.116 121.684 119.914 -0.577 0.000 3.139 630 V HA -0.049 4.071 4.120 0.000 0.000 0.307 630 V C 0.380 176.387 176.094 -0.144 0.000 1.095 630 V CA 0.262 62.335 62.300 -0.379 0.000 1.160 630 V CB 1.386 33.023 31.823 -0.309 0.000 1.003 630 V HN 0.522 nan 8.190 nan 0.000 0.489 631 Q N 3.216 122.967 119.800 -0.082 0.000 2.340 631 Q HA 0.455 4.795 4.340 0.000 0.000 0.268 631 Q C -0.799 175.170 176.000 -0.052 0.000 1.031 631 Q CA -0.543 55.231 55.803 -0.049 0.000 0.804 631 Q CB 2.545 31.269 28.738 -0.022 0.000 1.286 631 Q HN 0.637 nan 8.270 nan 0.000 0.448 632 E N 4.725 124.894 120.200 -0.051 0.000 2.255 632 E HA 0.295 4.645 4.350 0.000 0.000 0.245 632 E C -1.122 175.451 176.600 -0.044 0.000 0.909 632 E CA -0.326 56.043 56.400 -0.051 0.000 0.747 632 E CB 0.527 30.193 29.700 -0.057 0.000 1.215 632 E HN 0.625 nan 8.360 nan 0.000 0.424 633 I N 1.614 122.161 120.570 -0.040 0.000 2.676 633 I HA 0.377 4.548 4.170 0.000 0.000 0.309 633 I C 0.874 176.970 176.117 -0.036 0.000 0.990 633 I CA -0.900 60.375 61.300 -0.041 0.000 1.168 633 I CB 1.540 39.514 38.000 -0.045 0.000 1.343 633 I HN 0.404 nan 8.210 nan 0.000 0.482 634 E N 2.137 122.314 120.200 -0.039 0.000 2.330 634 E HA 0.528 4.878 4.350 0.000 0.000 0.256 634 E C -1.509 175.070 176.600 -0.035 0.000 1.146 634 E CA -0.609 55.773 56.400 -0.030 0.000 0.945 634 E CB 2.212 31.891 29.700 -0.035 0.000 1.182 634 E HN 0.280 nan 8.360 nan 0.000 0.480 635 V N 1.884 121.786 119.914 -0.019 0.000 2.483 635 V HA 0.070 4.190 4.120 0.000 0.000 0.297 635 V C 0.586 176.652 176.094 -0.048 0.000 1.027 635 V CA -0.290 61.989 62.300 -0.036 0.000 0.855 635 V CB 1.644 33.470 31.823 0.005 0.000 0.995 635 V HN 0.765 nan 8.190 nan 0.000 0.424 636 S N 4.252 119.895 115.700 -0.094 0.000 2.456 636 S HA 0.309 4.779 4.470 0.000 0.000 0.224 636 S C 0.783 175.309 174.600 -0.122 0.000 1.035 636 S CA -0.057 58.089 58.200 -0.090 0.000 0.940 636 S CB 0.314 63.456 63.200 -0.097 0.000 0.799 636 S HN 0.565 nan 8.310 nan 0.000 0.508 637 R N 0.476 120.861 120.500 -0.190 0.000 2.673 637 R HA 0.571 4.911 4.340 0.000 0.000 0.281 637 R C -1.708 174.324 176.300 -0.446 0.000 0.991 637 R CA -0.445 55.447 56.100 -0.347 0.000 0.896 637 R CB 1.770 31.833 30.300 -0.394 0.000 1.201 637 R HN 0.220 nan 8.270 nan 0.000 0.457 638 L N 3.320 124.199 121.223 -0.573 0.000 2.313 638 L HA 0.558 4.898 4.340 0.000 0.000 0.283 638 L C -0.943 175.583 176.870 -0.574 0.000 1.013 638 L CA -0.605 53.992 54.840 -0.405 0.000 0.816 638 L CB 0.975 42.910 42.059 -0.207 0.000 1.236 638 L HN 0.378 nan 8.230 nan 0.000 0.419 639 F N 4.017 124.071 119.950 0.174 0.000 2.610 639 F HA 0.440 4.968 4.527 0.000 0.000 0.355 639 F C -0.338 175.667 175.800 0.342 0.000 1.140 639 F CA -0.594 57.547 58.000 0.235 0.000 1.037 639 F CB 1.269 40.380 39.000 0.186 0.000 1.287 639 F HN 0.180 nan 8.300 nan 0.000 0.457 640 L N 3.118 124.602 121.223 0.435 0.000 2.265 640 L HA 0.335 4.675 4.340 0.000 0.000 0.288 640 L C 0.757 177.751 176.870 0.206 0.000 1.058 640 L CA -0.747 54.264 54.840 0.286 0.000 0.809 640 L CB 0.707 42.854 42.059 0.147 0.000 1.179 640 L HN 0.435 nan 8.230 nan 0.000 0.429 641 E N 6.724 126.845 120.200 -0.132 0.000 2.966 641 E HA -0.127 4.223 4.350 0.000 0.000 0.254 641 E C -1.523 174.910 176.600 -0.278 0.000 0.923 641 E CA -0.656 55.301 56.400 -0.738 0.000 0.960 641 E CB 0.863 30.090 29.700 -0.788 0.000 0.901 641 E HN 0.359 nan 8.360 nan 0.000 0.525 642 P HA -0.152 nan 4.420 nan 0.000 0.217 642 P C 0.708 177.980 177.300 -0.048 0.000 1.148 642 P CA 1.463 64.536 63.100 -0.044 0.000 0.828 642 P CB -0.110 31.598 31.700 0.012 0.000 0.783 643 T N -3.276 111.226 114.554 -0.087 0.000 3.268 643 T HA 0.321 4.671 4.350 0.000 0.000 0.244 643 T C 0.530 175.214 174.700 -0.026 0.000 0.915 643 T CA -0.714 61.362 62.100 -0.040 0.000 0.935 643 T CB -0.909 67.940 68.868 -0.032 0.000 1.110 643 T HN 0.021 nan 8.240 nan 0.000 0.573 644 R N 0.418 120.901 120.500 -0.030 0.000 3.627 644 R HA -0.131 4.209 4.340 0.000 0.000 0.281 644 R C -0.148 176.140 176.300 -0.020 0.000 1.140 644 R CA 0.576 56.665 56.100 -0.019 0.000 0.761 644 R CB -1.191 29.104 30.300 -0.008 0.000 1.181 644 R HN 0.485 nan 8.270 nan 0.000 0.472 645 K N 0.515 120.888 120.400 -0.046 0.000 2.098 645 K HA 0.089 4.409 4.320 0.000 0.000 0.244 645 K C 0.466 177.019 176.600 -0.077 0.000 1.014 645 K CA -0.564 55.696 56.287 -0.046 0.000 0.917 645 K CB 0.616 33.083 32.500 -0.056 0.000 1.072 645 K HN -0.087 nan 8.250 nan 0.000 0.477 646 D N 1.255 121.624 120.400 -0.051 0.000 3.060 646 D HA 0.210 4.850 4.640 0.000 0.000 0.245 646 D C -0.659 175.601 176.300 -0.066 0.000 1.274 646 D CA -0.011 53.993 54.000 0.007 0.000 0.864 646 D CB -0.636 40.244 40.800 0.133 0.000 1.073 646 D HN 0.330 nan 8.370 nan 0.000 0.473 647 I N -0.172 120.290 120.570 -0.180 0.000 2.828 647 I HA 0.738 4.908 4.170 0.000 0.000 0.302 647 I C -1.504 174.597 176.117 -0.027 0.000 1.101 647 I CA -0.687 60.506 61.300 -0.178 0.000 1.031 647 I CB 1.811 39.526 38.000 -0.475 0.000 1.231 647 I HN 0.032 nan 8.210 nan 0.000 0.427 648 A N 6.331 129.224 122.820 0.122 0.000 2.608 648 A HA 0.709 5.029 4.320 0.000 0.000 0.292 648 A C -2.156 175.598 177.584 0.284 0.000 1.066 648 A CA -0.534 51.665 52.037 0.269 0.000 0.676 648 A CB 1.303 20.389 19.000 0.143 0.000 1.277 648 A HN 0.623 nan 8.150 nan 0.000 0.413 649 L N 1.100 122.537 121.223 0.356 0.000 2.334 649 L HA 0.647 4.987 4.340 0.000 0.000 0.276 649 L C -1.004 176.062 176.870 0.327 0.000 1.014 649 L CA -0.601 54.433 54.840 0.323 0.000 0.815 649 L CB 1.746 43.959 42.059 0.256 0.000 1.268 649 L HN 0.640 nan 8.230 nan 0.000 0.428 650 L N 3.207 124.607 121.223 0.295 0.000 2.333 650 L HA 0.474 4.814 4.340 0.000 0.000 0.280 650 L C -0.524 176.425 176.870 0.132 0.000 1.004 650 L CA -0.797 54.121 54.840 0.130 0.000 0.820 650 L CB 1.918 43.992 42.059 0.026 0.000 1.247 650 L HN 0.382 nan 8.230 nan 0.000 0.416 651 K N 4.472 124.817 120.400 -0.091 0.000 2.263 651 K HA 0.462 4.782 4.320 0.000 0.000 0.272 651 K C -0.740 175.649 176.600 -0.352 0.000 1.033 651 K CA -0.249 55.724 56.287 -0.523 0.000 0.884 651 K CB 0.630 32.733 32.500 -0.662 0.000 1.107 651 K HN 0.474 nan 8.250 nan 0.000 0.460 652 L N 3.426 124.438 121.223 -0.352 0.000 2.485 652 L HA 0.037 4.377 4.340 0.000 0.000 0.275 652 L C 1.140 177.891 176.870 -0.199 0.000 1.207 652 L CA -0.082 54.629 54.840 -0.215 0.000 0.855 652 L CB 0.882 42.834 42.059 -0.179 0.000 1.114 652 L HN 0.813 nan 8.230 nan 0.000 0.485 653 S N 0.387 116.010 115.700 -0.128 0.000 2.547 653 S HA -0.041 4.429 4.470 0.000 0.000 0.235 653 S C 0.443 174.989 174.600 -0.091 0.000 0.980 653 S CA 0.701 58.840 58.200 -0.101 0.000 0.941 653 S CB -0.147 63.012 63.200 -0.069 0.000 0.763 653 S HN 0.801 nan 8.310 nan 0.000 0.532 654 S N 0.439 116.079 115.700 -0.099 0.000 2.556 654 S HA 0.471 4.941 4.470 0.000 0.000 0.280 654 S C -3.411 171.135 174.600 -0.090 0.000 1.141 654 S CA -1.356 56.796 58.200 -0.080 0.000 0.883 654 S CB 1.429 64.595 63.200 -0.057 0.000 1.103 654 S HN -0.079 nan 8.310 nan 0.000 0.453 655 P HA 0.374 nan 4.420 nan 0.000 0.270 655 P C -0.407 176.854 177.300 -0.065 0.000 1.227 655 P CA -0.134 62.920 63.100 -0.077 0.000 0.788 655 P CB 0.233 31.905 31.700 -0.046 0.000 0.926 656 A N 1.446 124.225 122.820 -0.069 0.000 2.306 656 A HA 0.477 4.797 4.320 0.000 0.000 0.330 656 A C -0.382 177.166 177.584 -0.060 0.000 1.146 656 A CA -0.699 51.303 52.037 -0.057 0.000 0.827 656 A CB 0.683 19.651 19.000 -0.053 0.000 1.178 656 A HN 0.320 nan 8.150 nan 0.000 0.490 657 V N 3.391 123.280 119.914 -0.042 0.000 2.368 657 V HA 0.141 4.261 4.120 0.000 0.000 0.266 657 V C -0.136 175.933 176.094 -0.042 0.000 1.045 657 V CA -0.374 61.904 62.300 -0.036 0.000 0.899 657 V CB 0.246 32.057 31.823 -0.020 0.000 1.006 657 V HN 0.641 nan 8.190 nan 0.000 0.470 658 I N 5.768 126.301 120.570 -0.062 0.000 2.692 658 I HA 0.380 4.550 4.170 0.000 0.000 0.284 658 I C 0.765 176.867 176.117 -0.025 0.000 1.159 658 I CA 0.997 62.261 61.300 -0.061 0.000 1.423 658 I CB 0.913 38.864 38.000 -0.081 0.000 1.380 658 I HN 0.955 nan 8.210 nan 0.000 0.580 659 T N 1.210 115.749 114.554 -0.025 0.000 2.739 659 T HA 0.250 4.601 4.350 0.000 0.000 0.303 659 T C 0.507 175.177 174.700 -0.049 0.000 1.389 659 T CA -0.382 61.697 62.100 -0.034 0.000 1.001 659 T CB 0.996 69.837 68.868 -0.045 0.000 1.436 659 T HN 0.559 nan 8.240 nan 0.000 0.500 660 D N 0.577 120.931 120.400 -0.075 0.000 2.228 660 D HA -0.134 4.506 4.640 0.000 0.000 0.203 660 D C 1.124 177.345 176.300 -0.131 0.000 0.988 660 D CA 1.236 55.178 54.000 -0.096 0.000 0.864 660 D CB -0.168 40.560 40.800 -0.119 0.000 0.928 660 D HN 0.721 nan 8.370 nan 0.000 0.469 661 K N -0.318 119.986 120.400 -0.161 0.000 2.372 661 K HA 0.261 4.581 4.320 0.000 0.000 0.200 661 K C -0.469 176.104 176.600 -0.045 0.000 1.022 661 K CA -0.062 56.122 56.287 -0.172 0.000 1.125 661 K CB 1.658 33.917 32.500 -0.402 0.000 0.855 661 K HN -0.016 nan 8.250 nan 0.000 0.524 662 V N 2.475 122.368 119.914 -0.035 0.000 2.675 662 V HA 0.341 4.461 4.120 0.000 0.000 0.266 662 V C -1.064 175.033 176.094 0.005 0.000 0.974 662 V CA -0.658 61.643 62.300 0.001 0.000 0.890 662 V CB 0.921 32.751 31.823 0.012 0.000 1.055 662 V HN 0.102 nan 8.190 nan 0.000 0.477 663 I N 5.889 126.486 120.570 0.044 0.000 2.499 663 I HA 0.496 4.666 4.170 0.000 0.000 0.288 663 I C -2.424 173.874 176.117 0.300 0.000 1.048 663 I CA -2.060 59.314 61.300 0.124 0.000 1.062 663 I CB 3.232 41.326 38.000 0.158 0.000 1.238 663 I HN 0.306 nan 8.210 nan 0.000 0.426 664 P HA 0.150 nan 4.420 nan 0.000 0.271 664 P C -0.665 176.858 177.300 0.371 0.000 1.233 664 P CA -0.220 63.057 63.100 0.295 0.000 0.789 664 P CB 0.872 32.650 31.700 0.130 0.000 0.951 665 A N 0.851 123.754 122.820 0.138 0.000 2.295 665 A HA 0.444 4.764 4.320 0.000 0.000 0.318 665 A C -0.037 177.462 177.584 -0.141 0.000 1.134 665 A CA -0.507 51.336 52.037 -0.322 0.000 0.827 665 A CB 0.134 18.643 19.000 -0.818 0.000 1.136 665 A HN 0.615 nan 8.150 nan 0.000 0.493 666 c N 1.694 120.186 118.600 -0.180 0.000 2.514 666 c HA 0.404 4.974 4.570 0.000 0.000 0.392 666 c C 0.852 174.882 174.090 -0.099 0.000 1.294 666 c CA -0.533 55.744 56.329 -0.086 0.000 1.957 666 c CB -1.237 41.222 42.510 -0.084 0.000 2.541 666 c HN 0.691 nan 8.230 nan 0.000 0.569 667 L N 4.983 126.175 121.223 -0.052 0.000 2.466 667 L HA 0.372 4.712 4.340 0.000 0.000 0.257 667 L C -1.675 175.150 176.870 -0.074 0.000 1.189 667 L CA -0.937 53.877 54.840 -0.042 0.000 0.813 667 L CB 0.459 42.512 42.059 -0.011 0.000 1.118 667 L HN 0.474 nan 8.230 nan 0.000 0.471 668 P HA 0.246 nan 4.420 nan 0.000 0.287 668 P C -1.315 175.951 177.300 -0.056 0.000 1.292 668 P CA -0.708 62.318 63.100 -0.123 0.000 0.879 668 P CB 1.398 33.026 31.700 -0.119 0.000 1.214 669 S N 0.328 115.990 115.700 -0.063 0.000 2.562 669 S HA 0.262 4.732 4.470 0.000 0.000 0.281 669 S C -2.264 172.382 174.600 0.077 0.000 1.333 669 S CA -0.930 57.284 58.200 0.023 0.000 1.052 669 S CB -1.248 61.994 63.200 0.069 0.000 0.884 669 S HN 0.324 nan 8.310 nan 0.000 0.506 670 P HA 0.111 nan 4.420 nan 0.000 0.265 670 P C 0.014 177.355 177.300 0.068 0.000 1.187 670 P CA 0.323 63.454 63.100 0.052 0.000 0.766 670 P CB -0.153 31.561 31.700 0.023 0.000 0.820 671 N N -1.587 117.146 118.700 0.055 0.000 2.732 671 N HA -0.306 4.434 4.740 0.000 0.000 0.250 671 N C -0.231 175.321 175.510 0.069 0.000 1.097 671 N CA 0.523 53.598 53.050 0.040 0.000 0.812 671 N CB -2.441 36.045 38.487 -0.001 0.000 1.148 671 N HN 0.479 nan 8.380 nan 0.000 0.572 672 Y N 0.765 121.061 120.300 -0.005 0.000 2.702 672 Y HA 0.206 4.756 4.550 0.000 0.000 0.336 672 Y C 0.272 176.170 175.900 -0.003 0.000 1.235 672 Y CA 0.230 58.326 58.100 -0.008 0.000 1.492 672 Y CB 0.608 39.063 38.460 -0.008 0.000 1.308 672 Y HN -0.052 nan 8.280 nan 0.000 0.589 673 V N 7.336 127.004 119.914 -0.409 0.000 2.409 673 V HA 0.182 4.302 4.120 0.000 0.000 0.290 673 V C -1.026 174.932 176.094 -0.226 0.000 1.017 673 V CA -1.039 61.145 62.300 -0.193 0.000 0.841 673 V CB 1.450 33.182 31.823 -0.152 0.000 1.003 673 V HN 0.646 nan 8.190 nan 0.000 0.426 674 V N 5.314 125.239 119.914 0.019 0.000 2.458 674 V HA 0.257 4.377 4.120 0.000 0.000 0.287 674 V C 1.118 177.202 176.094 -0.017 0.000 1.009 674 V CA 0.047 62.389 62.300 0.070 0.000 1.091 674 V CB 0.249 32.128 31.823 0.093 0.000 0.960 674 V HN 0.959 nan 8.190 nan 0.000 0.476 675 A N 3.905 126.705 122.820 -0.033 0.000 2.520 675 A HA 0.150 4.470 4.320 0.000 0.000 0.235 675 A C 0.451 178.017 177.584 -0.031 0.000 1.065 675 A CA -0.013 51.999 52.037 -0.043 0.000 0.764 675 A CB -0.092 18.887 19.000 -0.036 0.000 1.002 675 A HN 1.044 nan 8.150 nan 0.000 0.502 676 D N -0.145 120.231 120.400 -0.040 0.000 2.399 676 D HA 0.320 4.960 4.640 0.000 0.000 0.241 676 D C 0.492 176.765 176.300 -0.046 0.000 1.133 676 D CA 0.302 54.273 54.000 -0.048 0.000 0.890 676 D CB 0.319 41.091 40.800 -0.047 0.000 1.201 676 D HN 0.514 nan 8.370 nan 0.000 0.432 677 R N 0.757 121.220 120.500 -0.063 0.000 3.654 677 R HA -0.119 4.221 4.340 0.000 0.000 0.302 677 R C -0.843 175.430 176.300 -0.045 0.000 1.166 677 R CA 0.697 56.761 56.100 -0.061 0.000 0.810 677 R CB -2.961 27.313 30.300 -0.043 0.000 1.323 677 R HN 0.481 nan 8.270 nan 0.000 0.478 678 T N 1.458 115.985 114.554 -0.044 0.000 2.767 678 T HA 0.276 4.626 4.350 0.000 0.000 0.284 678 T C -0.021 174.665 174.700 -0.023 0.000 0.973 678 T CA -0.754 61.338 62.100 -0.013 0.000 0.996 678 T CB 1.269 70.143 68.868 0.009 0.000 0.927 678 T HN -0.033 nan 8.240 nan 0.000 0.456 679 E N 2.681 122.888 120.200 0.011 0.000 2.220 679 E HA 0.240 4.590 4.350 0.000 0.000 0.272 679 E C -0.343 176.320 176.600 0.105 0.000 1.099 679 E CA -0.010 56.397 56.400 0.011 0.000 0.907 679 E CB 0.150 29.883 29.700 0.055 0.000 1.022 679 E HN 0.558 nan 8.360 nan 0.000 0.428 680 c N 2.928 121.538 118.600 0.018 0.000 2.973 680 c HA 0.664 5.234 4.570 0.000 0.000 0.329 680 c C -0.381 173.747 174.090 0.062 0.000 1.327 680 c CA -0.761 55.675 56.329 0.177 0.000 1.632 680 c CB 0.864 43.395 42.510 0.035 0.000 2.098 680 c HN 0.584 nan 8.230 nan 0.000 0.469 681 F N 1.396 121.329 119.950 -0.029 0.000 2.611 681 F HA 0.817 5.344 4.527 0.000 0.000 0.324 681 F C 0.166 175.835 175.800 -0.218 0.000 1.061 681 F CA -1.109 56.811 58.000 -0.132 0.000 0.954 681 F CB 1.080 39.949 39.000 -0.218 0.000 1.301 681 F HN 0.273 nan 8.300 nan 0.000 0.482 682 I N -0.091 120.436 120.570 -0.073 0.000 2.934 682 I HA 0.781 4.951 4.170 0.000 0.000 0.306 682 I C -0.776 175.198 176.117 -0.238 0.000 1.110 682 I CA -0.769 60.467 61.300 -0.108 0.000 1.019 682 I CB 1.613 39.606 38.000 -0.012 0.000 1.227 682 I HN 0.620 nan 8.210 nan 0.000 0.434 683 T N -0.226 114.175 114.554 -0.255 0.000 2.894 683 T HA 0.900 5.251 4.350 0.000 0.000 0.309 683 T C -0.312 174.212 174.700 -0.293 0.000 1.208 683 T CA -0.499 61.373 62.100 -0.380 0.000 1.016 683 T CB 2.423 70.913 68.868 -0.631 0.000 1.192 683 T HN 1.381 nan 8.240 nan 0.000 0.491 684 G N -0.267 108.297 108.800 -0.393 0.000 2.428 684 G HA2 0.488 4.448 3.960 0.000 0.000 0.305 684 G HA3 0.488 4.448 3.960 0.000 0.000 0.305 684 G C -2.044 172.537 174.900 -0.531 0.000 1.260 684 G CA -0.749 44.138 45.100 -0.356 0.000 0.853 684 G HN 0.655 nan 8.290 nan 0.000 0.480 685 W N 1.214 122.498 121.300 -0.025 0.000 1.139 685 W HA 0.554 5.214 4.660 0.000 0.000 0.302 685 W C 0.256 176.581 176.519 -0.322 0.000 0.847 685 W CA -0.507 56.736 57.345 -0.170 0.000 1.982 685 W CB 1.094 30.449 29.460 -0.175 0.000 1.803 685 W HN 0.881 nan 8.180 nan 0.000 0.492 686 G N 0.365 109.143 108.800 -0.038 0.000 2.788 686 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 686 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 686 G C -0.470 174.416 174.900 -0.024 0.000 1.305 686 G CA -0.570 44.504 45.100 -0.044 0.000 1.005 686 G HN -0.165 nan 8.290 nan 0.000 0.496 687 E N -0.334 119.863 120.200 -0.006 0.000 3.557 687 E HA -0.115 4.235 4.350 0.000 0.000 0.264 687 E C 1.241 177.839 176.600 -0.004 0.000 0.847 687 E CA 0.878 57.278 56.400 0.001 0.000 0.966 687 E CB 0.433 30.143 29.700 0.017 0.000 0.905 687 E HN 0.493 nan 8.360 nan 0.000 0.567 688 T N 3.053 117.602 114.554 -0.009 0.000 3.037 688 T HA -0.004 4.346 4.350 0.000 0.000 0.251 688 T C 0.271 174.973 174.700 0.002 0.000 1.079 688 T CA 0.804 62.899 62.100 -0.009 0.000 1.067 688 T CB -0.082 68.774 68.868 -0.020 0.000 0.948 688 T HN 0.642 nan 8.240 nan 0.000 0.496 689 Q N -0.175 119.628 119.800 0.005 0.000 2.463 689 Q HA -0.196 4.144 4.340 0.000 0.000 0.299 689 Q C 0.792 176.801 176.000 0.014 0.000 1.353 689 Q CA 0.420 56.229 55.803 0.010 0.000 0.828 689 Q CB -1.855 26.890 28.738 0.011 0.000 1.157 689 Q HN 0.880 nan 8.270 nan 0.000 0.436 690 G N -1.352 107.457 108.800 0.014 0.000 2.189 690 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 690 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 690 G C 0.270 175.195 174.900 0.040 0.000 0.975 690 G CA 0.647 45.761 45.100 0.023 0.000 0.644 690 G HN 0.470 nan 8.290 nan 0.000 0.537 691 T N 0.123 114.701 114.554 0.039 0.000 2.849 691 T HA 0.492 4.842 4.350 0.000 0.000 0.284 691 T C 0.184 174.946 174.700 0.103 0.000 1.004 691 T CA -0.265 61.879 62.100 0.073 0.000 1.021 691 T CB 1.546 70.448 68.868 0.056 0.000 1.013 691 T HN 0.566 nan 8.240 nan 0.000 0.527 692 F N 1.428 121.374 119.950 -0.007 0.000 2.543 692 F HA 0.443 4.970 4.527 0.000 0.000 0.375 692 F C 1.157 176.954 175.800 -0.005 0.000 1.075 692 F CA 0.716 58.714 58.000 -0.004 0.000 1.225 692 F CB -0.218 38.781 39.000 -0.002 0.000 1.099 692 F HN 0.812 nan 8.300 nan 0.000 0.561 693 G N 3.742 112.095 108.800 -0.746 0.000 2.155 693 G HA2 0.093 4.053 3.960 0.000 0.000 0.130 693 G HA3 0.093 4.053 3.960 0.000 0.000 0.130 693 G C -0.123 174.600 174.900 -0.295 0.000 1.027 693 G CA -0.397 44.350 45.100 -0.587 0.000 0.705 693 G HN 1.173 nan 8.290 nan 0.000 0.496 694 A N -0.090 122.593 122.820 -0.229 0.000 2.488 694 A HA 0.683 5.003 4.320 0.000 0.000 0.249 694 A C 1.871 179.390 177.584 -0.109 0.000 1.083 694 A CA 2.109 54.075 52.037 -0.118 0.000 0.768 694 A CB 0.214 19.163 19.000 -0.085 0.000 1.017 694 A HN 2.326 nan 8.150 nan 0.000 0.496 695 G N 1.347 110.121 108.800 -0.044 0.000 2.490 695 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 695 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 695 G C 0.343 175.254 174.900 0.019 0.000 1.151 695 G CA 0.125 45.197 45.100 -0.046 0.000 0.684 695 G HN 0.793 nan 8.290 nan 0.000 0.518 696 L N 1.075 122.276 121.223 -0.038 0.000 2.468 696 L HA 0.661 5.001 4.340 0.000 0.000 0.254 696 L C 0.831 177.761 176.870 0.099 0.000 1.171 696 L CA -0.750 54.035 54.840 -0.092 0.000 0.809 696 L CB 1.046 42.917 42.059 -0.312 0.000 1.155 696 L HN 0.376 nan 8.230 nan 0.000 0.473 697 L N 1.616 122.824 121.223 -0.024 0.000 2.281 697 L HA 0.278 4.619 4.340 0.000 0.000 0.285 697 L C -0.209 176.510 176.870 -0.252 0.000 1.074 697 L CA 0.033 54.596 54.840 -0.460 0.000 0.817 697 L CB 0.455 42.222 42.059 -0.487 0.000 1.168 697 L HN 0.432 nan 8.230 nan 0.000 0.434 698 K N 3.459 123.676 120.400 -0.305 0.000 2.123 698 K HA 0.501 4.821 4.320 0.000 0.000 0.248 698 K C -0.929 175.556 176.600 -0.192 0.000 0.969 698 K CA -0.615 55.576 56.287 -0.160 0.000 0.882 698 K CB 1.362 33.791 32.500 -0.119 0.000 1.080 698 K HN 0.758 nan 8.250 nan 0.000 0.441 699 E N 0.020 120.160 120.200 -0.101 0.000 2.369 699 E HA 0.774 5.124 4.350 0.000 0.000 0.270 699 E C -1.722 174.853 176.600 -0.043 0.000 0.909 699 E CA -1.411 54.909 56.400 -0.134 0.000 0.775 699 E CB 2.061 31.731 29.700 -0.050 0.000 1.270 699 E HN 0.466 nan 8.360 nan 0.000 0.445 700 A N 1.720 124.505 122.820 -0.058 0.000 2.513 700 A HA 0.314 4.634 4.320 0.000 0.000 0.296 700 A C -1.452 175.996 177.584 -0.227 0.000 1.052 700 A CA -0.720 51.270 52.037 -0.079 0.000 0.714 700 A CB 1.867 20.834 19.000 -0.054 0.000 1.279 700 A HN 0.616 nan 8.150 nan 0.000 0.397 701 Q N 2.895 122.475 119.800 -0.367 0.000 2.377 701 Q HA 0.606 4.946 4.340 0.000 0.000 0.249 701 Q C -1.439 174.368 176.000 -0.322 0.000 1.005 701 Q CA -0.237 55.121 55.803 -0.742 0.000 0.912 701 Q CB 0.310 28.506 28.738 -0.905 0.000 1.223 701 Q HN 0.701 nan 8.270 nan 0.000 0.459 702 L N 6.243 127.267 121.223 -0.330 0.000 2.334 702 L HA 0.673 5.013 4.340 0.000 0.000 0.276 702 L C -2.226 174.444 176.870 -0.334 0.000 1.014 702 L CA -2.460 52.186 54.840 -0.323 0.000 0.815 702 L CB 1.716 43.631 42.059 -0.240 0.000 1.268 702 L HN 0.583 nan 8.230 nan 0.000 0.428 703 P HA 0.213 nan 4.420 nan 0.000 0.286 703 P C -0.564 176.598 177.300 -0.229 0.000 1.261 703 P CA -0.381 62.562 63.100 -0.263 0.000 0.821 703 P CB 1.927 33.465 31.700 -0.269 0.000 1.013 704 V N 4.059 123.875 119.914 -0.164 0.000 2.834 704 V HA 0.245 4.365 4.120 0.000 0.000 0.301 704 V C 0.783 176.794 176.094 -0.138 0.000 1.066 704 V CA -0.325 61.886 62.300 -0.149 0.000 1.052 704 V CB 0.705 32.466 31.823 -0.103 0.000 1.021 704 V HN 0.386 nan 8.190 nan 0.000 0.480 705 I N 2.870 123.355 120.570 -0.141 0.000 2.406 705 I HA 0.331 4.501 4.170 0.000 0.000 0.290 705 I C 0.253 176.307 176.117 -0.107 0.000 0.999 705 I CA -0.515 60.695 61.300 -0.150 0.000 1.124 705 I CB 1.615 39.480 38.000 -0.226 0.000 1.289 705 I HN 0.577 nan 8.210 nan 0.000 0.441 706 E N 5.625 125.776 120.200 -0.082 0.000 2.442 706 E HA -0.017 4.333 4.350 0.000 0.000 0.262 706 E C 0.407 176.984 176.600 -0.038 0.000 1.004 706 E CA 0.444 56.815 56.400 -0.049 0.000 0.928 706 E CB 0.660 30.340 29.700 -0.034 0.000 0.937 706 E HN 0.609 nan 8.360 nan 0.000 0.446 707 N N 2.980 121.673 118.700 -0.013 0.000 2.223 707 N HA -0.190 4.550 4.740 0.000 0.000 0.185 707 N C 1.189 176.719 175.510 0.033 0.000 1.016 707 N CA 0.882 53.939 53.050 0.012 0.000 0.863 707 N CB 0.102 38.606 38.487 0.028 0.000 0.983 707 N HN 0.254 nan 8.380 nan 0.000 0.429 708 K N 1.093 121.512 120.400 0.033 0.000 1.973 708 K HA -0.035 4.285 4.320 0.000 0.000 0.210 708 K C 2.052 178.701 176.600 0.081 0.000 1.045 708 K CA 0.686 57.005 56.287 0.054 0.000 0.937 708 K CB -0.755 31.770 32.500 0.042 0.000 0.721 708 K HN -0.108 nan 8.250 nan 0.000 0.438 709 V N 0.468 120.421 119.914 0.065 0.000 2.278 709 V HA -0.378 3.742 4.120 0.000 0.000 0.251 709 V C 2.491 178.648 176.094 0.105 0.000 1.062 709 V CA 2.075 64.437 62.300 0.103 0.000 1.038 709 V CB -0.630 31.205 31.823 0.021 0.000 0.646 709 V HN 0.565 nan 8.190 nan 0.000 0.447 710 c N 0.424 119.008 118.600 -0.026 0.000 2.411 710 c HA -0.173 4.397 4.570 0.000 0.000 0.279 710 c C 2.392 176.556 174.090 0.123 0.000 1.288 710 c CA 1.719 58.007 56.329 -0.069 0.000 1.764 710 c CB -1.885 40.577 42.510 -0.080 0.000 1.974 710 c HN 0.681 nan 8.230 nan 0.000 0.498 711 N N -0.505 118.283 118.700 0.148 0.000 2.461 711 N HA 0.049 4.790 4.740 0.000 0.000 0.188 711 N C 0.290 175.920 175.510 0.200 0.000 1.134 711 N CA -0.151 52.999 53.050 0.166 0.000 0.878 711 N CB 0.103 38.664 38.487 0.123 0.000 0.972 711 N HN 0.557 nan 8.380 nan 0.000 0.456 712 R N 0.064 120.732 120.500 0.279 0.000 2.861 712 R HA -0.121 4.219 4.340 0.000 0.000 0.268 712 R C 0.688 177.085 176.300 0.161 0.000 1.027 712 R CA 0.050 56.279 56.100 0.215 0.000 1.163 712 R CB 0.181 30.601 30.300 0.200 0.000 1.060 712 R HN 0.272 nan 8.270 nan 0.000 0.483 713 Y N 1.932 122.230 120.300 -0.003 0.000 2.181 713 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 713 Y C 2.186 178.037 175.900 -0.080 0.000 1.146 713 Y CA 2.106 60.194 58.100 -0.020 0.000 1.164 713 Y CB 0.056 38.496 38.460 -0.033 0.000 0.982 713 Y HN 0.671 nan 8.280 nan 0.000 0.515 714 E N -0.974 119.179 120.200 -0.078 0.000 2.526 714 E HA -0.095 4.255 4.350 0.000 0.000 0.198 714 E C -0.122 176.166 176.600 -0.520 0.000 1.091 714 E CA 0.509 56.707 56.400 -0.338 0.000 0.880 714 E CB -0.394 29.012 29.700 -0.489 0.000 0.873 714 E HN 0.427 nan 8.360 nan 0.000 0.527 715 F N -0.318 119.632 119.950 -0.000 0.000 2.022 715 F HA 0.283 4.810 4.527 0.000 0.000 0.211 715 F C 1.613 177.404 175.800 -0.015 0.000 1.278 715 F CA -0.593 57.406 58.000 -0.002 0.000 1.261 715 F CB -0.165 38.845 39.000 0.016 0.000 1.929 715 F HN -0.211 nan 8.300 nan 0.000 0.136 716 L N 0.279 121.665 121.223 0.272 0.000 2.607 716 L HA 0.225 4.565 4.340 0.000 0.000 0.228 716 L C -0.325 176.618 176.870 0.121 0.000 1.123 716 L CA 0.100 55.046 54.840 0.177 0.000 0.890 716 L CB -0.650 41.534 42.059 0.208 0.000 1.103 716 L HN 0.511 nan 8.230 nan 0.000 0.468 717 N N 2.131 120.887 118.700 0.094 0.000 2.586 717 N HA -0.174 4.566 4.740 0.000 0.000 0.282 717 N C 0.850 176.416 175.510 0.093 0.000 1.171 717 N CA 0.837 53.925 53.050 0.065 0.000 0.733 717 N CB -0.804 37.641 38.487 -0.070 0.000 0.910 717 N HN 0.541 nan 8.380 nan 0.000 0.548 718 G N 1.287 110.156 108.800 0.116 0.000 2.424 718 G HA2 -0.333 3.627 3.960 0.000 0.000 0.294 718 G HA3 -0.333 3.627 3.960 0.000 0.000 0.294 718 G C 0.922 175.881 174.900 0.098 0.000 0.939 718 G CA 0.814 45.976 45.100 0.103 0.000 1.143 718 G HN 0.763 nan 8.290 nan 0.000 0.507 719 R N -1.532 119.052 120.500 0.140 0.000 2.316 719 R HA 0.187 4.527 4.340 0.000 0.000 0.201 719 R C 1.012 177.448 176.300 0.227 0.000 0.888 719 R CA 0.255 56.441 56.100 0.144 0.000 1.041 719 R CB 0.645 31.054 30.300 0.182 0.000 1.115 719 R HN 0.335 nan 8.270 nan 0.000 0.559 720 V N 3.581 123.650 119.914 0.258 0.000 2.488 720 V HA 0.076 4.196 4.120 0.000 0.000 0.277 720 V C 0.370 176.566 176.094 0.170 0.000 1.046 720 V CA -0.348 62.110 62.300 0.263 0.000 0.986 720 V CB 1.167 33.099 31.823 0.183 0.000 0.989 720 V HN 0.152 nan 8.190 nan 0.000 0.475 721 Q N 3.062 122.965 119.800 0.173 0.000 2.407 721 Q HA 0.242 4.583 4.340 0.000 0.000 0.214 721 Q C 1.483 177.548 176.000 0.109 0.000 1.043 721 Q CA 0.156 56.033 55.803 0.122 0.000 0.983 721 Q CB 0.373 29.185 28.738 0.123 0.000 1.211 721 Q HN 0.847 nan 8.270 nan 0.000 0.564 722 S N -0.575 115.173 115.700 0.081 0.000 2.428 722 S HA -0.114 4.356 4.470 0.000 0.000 0.230 722 S C 1.488 176.137 174.600 0.081 0.000 1.014 722 S CA 1.273 59.511 58.200 0.063 0.000 0.957 722 S CB -0.592 62.629 63.200 0.035 0.000 0.784 722 S HN 0.761 nan 8.310 nan 0.000 0.499 723 T N -0.676 113.945 114.554 0.112 0.000 3.366 723 T HA 0.439 4.789 4.350 0.000 0.000 0.249 723 T C -0.063 174.777 174.700 0.232 0.000 1.028 723 T CA -0.413 61.796 62.100 0.181 0.000 0.938 723 T CB -0.351 68.660 68.868 0.239 0.000 1.046 723 T HN 0.465 nan 8.240 nan 0.000 0.587 724 E N 0.247 120.552 120.200 0.175 0.000 2.456 724 E HA 0.796 5.146 4.350 0.000 0.000 0.276 724 E C -1.255 175.420 176.600 0.124 0.000 0.981 724 E CA -1.228 55.274 56.400 0.170 0.000 0.814 724 E CB 2.357 32.172 29.700 0.192 0.000 1.382 724 E HN 0.385 nan 8.360 nan 0.000 0.459 725 L N -1.995 119.294 121.223 0.109 0.000 2.568 725 L HA 0.794 5.134 4.340 0.000 0.000 0.257 725 L C -1.769 175.136 176.870 0.059 0.000 1.024 725 L CA -0.773 54.106 54.840 0.066 0.000 0.854 725 L CB 1.926 44.016 42.059 0.053 0.000 1.460 725 L HN 0.645 nan 8.230 nan 0.000 0.409 726 c N 1.927 120.525 118.600 -0.003 0.000 2.456 726 c HA 1.010 5.580 4.570 0.000 0.000 0.325 726 c C 0.242 174.284 174.090 -0.080 0.000 1.217 726 c CA -0.087 56.225 56.329 -0.029 0.000 1.687 726 c CB 0.850 43.303 42.510 -0.095 0.000 2.270 726 c HN 1.020 nan 8.230 nan 0.000 0.499 727 A N 2.010 124.794 122.820 -0.060 0.000 2.517 727 A HA 1.006 5.326 4.320 0.000 0.000 0.297 727 A C -0.412 177.112 177.584 -0.100 0.000 1.050 727 A CA 0.347 52.285 52.037 -0.164 0.000 0.694 727 A CB 1.397 20.196 19.000 -0.334 0.000 1.277 727 A HN 1.896 nan 8.150 nan 0.000 0.400 728 G N 0.707 109.403 108.800 -0.174 0.000 2.317 728 G HA2 0.483 4.443 3.960 0.000 0.000 0.293 728 G HA3 0.483 4.443 3.960 0.000 0.000 0.293 728 G C -1.744 173.008 174.900 -0.246 0.000 1.287 728 G CA -0.865 44.161 45.100 -0.123 0.000 0.850 728 G HN 0.893 nan 8.290 nan 0.000 0.515 729 H N 0.561 119.594 119.070 -0.062 0.000 2.466 729 H HA 0.404 4.960 4.556 0.000 0.000 0.338 729 H C 1.059 176.368 175.328 -0.032 0.000 1.091 729 H CA -0.519 55.499 56.048 -0.050 0.000 1.207 729 H CB 2.293 32.031 29.762 -0.039 0.000 1.466 729 H HN 0.264 nan 8.280 nan 0.000 0.493 730 L N 1.563 122.826 121.223 0.067 0.000 2.131 730 L HA -0.153 4.187 4.340 0.000 0.000 0.210 730 L C 2.440 179.374 176.870 0.106 0.000 1.092 730 L CA 1.279 56.165 54.840 0.077 0.000 0.759 730 L CB -0.283 41.825 42.059 0.081 0.000 0.903 730 L HN 0.650 nan 8.230 nan 0.000 0.435 731 A N -0.286 122.596 122.820 0.105 0.000 2.066 731 A HA 0.264 4.584 4.320 0.000 0.000 0.218 731 A C 1.389 179.006 177.584 0.056 0.000 1.157 731 A CA 0.942 53.023 52.037 0.073 0.000 0.670 731 A CB -0.584 18.447 19.000 0.053 0.000 0.804 731 A HN 0.506 nan 8.150 nan 0.000 0.453 732 G N -3.030 105.814 108.800 0.073 0.000 2.725 732 G HA2 0.326 4.286 3.960 0.000 0.000 0.220 732 G HA3 0.326 4.286 3.960 0.000 0.000 0.220 732 G C 1.036 175.930 174.900 -0.010 0.000 1.357 732 G CA 0.471 45.598 45.100 0.045 0.000 0.866 732 G HN 2.110 nan 8.290 nan 0.000 0.548 733 G N -2.880 105.910 108.800 -0.017 0.000 2.604 733 G HA2 0.105 4.065 3.960 0.000 0.000 0.205 733 G HA3 0.105 4.065 3.960 0.000 0.000 0.205 733 G C 0.507 175.373 174.900 -0.057 0.000 1.186 733 G CA 0.969 46.040 45.100 -0.048 0.000 0.753 733 G HN 2.112 nan 8.290 nan 0.000 0.526 734 T N 1.662 116.163 114.554 -0.088 0.000 2.772 734 T HA 0.625 4.975 4.350 0.000 0.000 0.288 734 T C -1.261 173.453 174.700 0.023 0.000 0.994 734 T CA 0.321 62.384 62.100 -0.062 0.000 0.951 734 T CB 1.940 70.715 68.868 -0.154 0.000 0.933 734 T HN 0.559 nan 8.240 nan 0.000 0.447 735 D N 1.176 121.589 120.400 0.022 0.000 2.623 735 D HA 0.349 4.989 4.640 0.000 0.000 0.241 735 D C -0.719 175.599 176.300 0.029 0.000 1.241 735 D CA -0.500 53.525 54.000 0.041 0.000 0.788 735 D CB 1.639 42.461 40.800 0.036 0.000 1.413 735 D HN 0.406 nan 8.370 nan 0.000 0.429 736 S N 0.692 116.422 115.700 0.050 0.000 2.448 736 S HA 0.501 4.971 4.470 0.000 0.000 0.279 736 S C 0.132 174.735 174.600 0.006 0.000 1.195 736 S CA -0.653 57.569 58.200 0.036 0.000 1.051 736 S CB 0.268 63.523 63.200 0.092 0.000 0.948 736 S HN 0.525 nan 8.310 nan 0.000 0.493 737 c N 2.963 121.569 118.600 0.010 0.000 2.451 737 c HA 0.492 5.062 4.570 0.000 0.000 0.391 737 c C 0.203 174.314 174.090 0.035 0.000 1.286 737 c CA -0.557 55.782 56.329 0.016 0.000 1.935 737 c CB 1.458 43.977 42.510 0.015 0.000 2.188 737 c HN 0.917 nan 8.230 nan 0.000 0.523 738 Q N 0.420 120.251 119.800 0.051 0.000 2.255 738 Q HA 0.373 4.713 4.340 0.000 0.000 0.280 738 Q C 0.725 176.777 176.000 0.086 0.000 1.068 738 Q CA 1.429 57.284 55.803 0.086 0.000 0.911 738 Q CB 0.435 29.229 28.738 0.092 0.000 1.157 738 Q HN 1.245 nan 8.270 nan 0.000 0.380 739 G N 3.636 112.513 108.800 0.128 0.000 2.273 739 G HA2 -0.141 3.820 3.960 0.000 0.000 0.162 739 G HA3 -0.141 3.820 3.960 0.000 0.000 0.162 739 G C 0.233 175.247 174.900 0.189 0.000 1.006 739 G CA 0.096 45.281 45.100 0.142 0.000 0.704 739 G HN 0.561 nan 8.290 nan 0.000 0.487 740 D N 0.641 121.122 120.400 0.134 0.000 2.423 740 D HA 0.461 5.101 4.640 0.000 0.000 0.212 740 D C 1.654 178.015 176.300 0.101 0.000 1.060 740 D CA 0.763 54.829 54.000 0.109 0.000 0.872 740 D CB 0.249 41.079 40.800 0.050 0.000 1.012 740 D HN 0.746 nan 8.370 nan 0.000 0.503 741 A N 0.324 123.211 122.820 0.113 0.000 2.573 741 A HA 0.385 4.705 4.320 0.000 0.000 0.250 741 A C 1.602 179.195 177.584 0.016 0.000 1.049 741 A CA 1.238 53.327 52.037 0.086 0.000 0.767 741 A CB -0.386 18.726 19.000 0.187 0.000 0.965 741 A HN 0.457 nan 8.150 nan 0.000 0.514 742 G N 1.739 110.540 108.800 0.002 0.000 2.307 742 G HA2 0.030 3.990 3.960 0.000 0.000 0.210 742 G HA3 0.030 3.990 3.960 0.000 0.000 0.210 742 G C 1.047 175.970 174.900 0.038 0.000 1.005 742 G CA 0.318 45.412 45.100 -0.010 0.000 0.634 742 G HN 1.957 nan 8.290 nan 0.000 0.496 743 G N 1.170 110.007 108.800 0.061 0.000 2.683 743 G HA2 0.542 4.502 3.960 0.000 0.000 0.260 743 G HA3 0.542 4.502 3.960 0.000 0.000 0.260 743 G C -2.134 172.827 174.900 0.103 0.000 1.238 743 G CA -0.004 45.145 45.100 0.080 0.000 0.934 743 G HN 0.426 nan 8.290 nan 0.000 0.534 744 P HA 0.285 nan 4.420 nan 0.000 0.290 744 P C -0.978 176.362 177.300 0.067 0.000 1.275 744 P CA -0.628 62.530 63.100 0.097 0.000 0.841 744 P CB 1.862 33.639 31.700 0.129 0.000 1.042 745 L N 4.324 125.570 121.223 0.038 0.000 2.298 745 L HA 0.490 4.830 4.340 0.000 0.000 0.284 745 L C -1.205 175.659 176.870 -0.010 0.000 1.013 745 L CA -0.709 54.094 54.840 -0.061 0.000 0.824 745 L CB 1.270 43.211 42.059 -0.197 0.000 1.221 745 L HN 0.121 nan 8.230 nan 0.000 0.418 746 V N 4.815 124.762 119.914 0.055 0.000 2.656 746 V HA 0.532 4.652 4.120 0.000 0.000 0.307 746 V C -0.565 175.684 176.094 0.257 0.000 1.051 746 V CA -0.434 61.943 62.300 0.127 0.000 0.893 746 V CB 2.279 34.209 31.823 0.179 0.000 0.999 746 V HN 0.929 nan 8.190 nan 0.000 0.426 747 c N 4.762 123.477 118.600 0.192 0.000 2.455 747 c HA 0.525 5.095 4.570 0.000 0.000 0.320 747 c C -0.278 173.896 174.090 0.140 0.000 1.226 747 c CA -1.095 55.359 56.329 0.208 0.000 1.569 747 c CB 1.126 43.699 42.510 0.105 0.000 2.200 747 c HN 0.738 nan 8.230 nan 0.000 0.491 748 F N 3.250 123.156 119.950 -0.073 0.000 2.438 748 F HA 0.287 4.814 4.527 0.000 0.000 0.360 748 F C 0.958 176.647 175.800 -0.186 0.000 1.118 748 F CA 0.430 58.232 58.000 -0.331 0.000 1.164 748 F CB 0.146 38.910 39.000 -0.395 0.000 1.131 748 F HN 0.644 nan 8.300 nan 0.000 0.527 749 E N 4.677 124.487 120.200 -0.650 0.000 3.553 749 E HA 0.089 4.439 4.350 0.000 0.000 0.546 749 E C 1.661 177.814 176.600 -0.746 0.000 0.242 749 E CA 0.440 56.530 56.400 -0.516 0.000 3.197 749 E CB 0.091 29.563 29.700 -0.379 0.000 2.344 749 E HN 0.568 nan 8.360 nan 0.000 0.359 750 K N 0.510 120.581 120.400 -0.549 0.000 1.991 750 K HA -0.093 4.227 4.320 0.000 0.000 0.207 750 K C 1.082 177.333 176.600 -0.582 0.000 1.045 750 K CA 1.738 57.762 56.287 -0.439 0.000 0.937 750 K CB -0.026 32.333 32.500 -0.236 0.000 0.720 750 K HN 0.291 nan 8.250 nan 0.000 0.438 751 D N 0.038 120.123 120.400 -0.525 0.000 2.525 751 D HA 0.036 4.676 4.640 0.000 0.000 0.231 751 D C -0.062 176.181 176.300 -0.094 0.000 1.216 751 D CA -0.178 53.685 54.000 -0.229 0.000 0.813 751 D CB 0.178 40.957 40.800 -0.034 0.000 1.108 751 D HN 0.251 nan 8.370 nan 0.000 0.524 752 K N -0.981 119.189 120.400 -0.382 0.000 2.372 752 K HA 0.559 4.879 4.320 0.000 0.000 0.251 752 K C -1.453 175.044 176.600 -0.171 0.000 1.055 752 K CA -0.985 55.280 56.287 -0.037 0.000 0.879 752 K CB 1.151 33.651 32.500 0.000 0.000 1.384 752 K HN -0.226 nan 8.250 nan 0.000 0.465 753 Y N 0.583 120.974 120.300 0.152 0.000 2.369 753 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 753 Y C -0.549 175.237 175.900 -0.190 0.000 0.961 753 Y CA -0.782 57.368 58.100 0.083 0.000 1.186 753 Y CB 0.968 39.526 38.460 0.164 0.000 1.139 753 Y HN 0.360 nan 8.280 nan 0.000 0.494 754 I N 4.019 124.539 120.570 -0.083 0.000 2.440 754 I HA 0.152 4.322 4.170 0.000 0.000 0.294 754 I C -0.422 175.609 176.117 -0.143 0.000 0.995 754 I CA -0.664 60.542 61.300 -0.156 0.000 1.306 754 I CB 1.097 38.981 38.000 -0.193 0.000 1.407 754 I HN 0.419 nan 8.210 nan 0.000 0.501 755 L N 6.519 127.635 121.223 -0.179 0.000 2.456 755 L HA 0.168 4.509 4.340 0.000 0.000 0.277 755 L C 0.788 177.625 176.870 -0.054 0.000 1.124 755 L CA 0.746 55.507 54.840 -0.132 0.000 0.880 755 L CB 0.022 42.003 42.059 -0.129 0.000 1.192 755 L HN 0.584 nan 8.230 nan 0.000 0.463 756 Q N 3.980 123.765 119.800 -0.025 0.000 2.352 756 Q HA 0.421 4.762 4.340 0.000 0.000 0.212 756 Q C 0.438 176.461 176.000 0.039 0.000 0.888 756 Q CA 0.622 56.430 55.803 0.008 0.000 0.934 756 Q CB 1.235 29.979 28.738 0.010 0.000 1.093 756 Q HN 0.859 nan 8.270 nan 0.000 0.523 757 G N -0.828 107.994 108.800 0.036 0.000 2.623 757 G HA2 0.478 4.438 3.960 0.000 0.000 0.290 757 G HA3 0.478 4.438 3.960 0.000 0.000 0.290 757 G C -1.736 173.241 174.900 0.129 0.000 1.437 757 G CA -0.414 44.739 45.100 0.088 0.000 0.798 757 G HN -0.115 nan 8.290 nan 0.000 0.488 758 V N 0.853 120.872 119.914 0.175 0.000 2.376 758 V HA 0.385 4.505 4.120 0.000 0.000 0.287 758 V C 0.518 176.725 176.094 0.188 0.000 1.015 758 V CA -0.597 61.795 62.300 0.154 0.000 0.834 758 V CB 1.421 33.286 31.823 0.071 0.000 1.001 758 V HN 0.839 nan 8.190 nan 0.000 0.428 759 T N 3.666 118.351 114.554 0.219 0.000 2.750 759 T HA -0.022 4.328 4.350 0.000 0.000 0.277 759 T C 1.058 175.694 174.700 -0.107 0.000 0.996 759 T CA 1.336 63.388 62.100 -0.079 0.000 1.195 759 T CB 0.512 69.388 68.868 0.014 0.000 0.963 759 T HN 0.874 nan 8.240 nan 0.000 0.516 760 S N 3.843 119.400 115.700 -0.239 0.000 2.811 760 S HA 0.396 4.866 4.470 0.000 0.000 0.237 760 S C -0.258 174.461 174.600 0.198 0.000 1.038 760 S CA -0.339 57.912 58.200 0.085 0.000 0.881 760 S CB 0.401 63.721 63.200 0.199 0.000 0.815 760 S HN 0.861 nan 8.310 nan 0.000 0.582 761 W N -0.417 120.791 121.300 -0.153 0.000 2.895 761 W HA 0.621 5.281 4.660 0.000 0.000 0.377 761 W C -0.577 175.858 176.519 -0.140 0.000 1.191 761 W CA -0.515 56.755 57.345 -0.123 0.000 1.179 761 W CB 0.309 29.703 29.460 -0.110 0.000 1.469 761 W HN 0.487 nan 8.180 nan 0.000 0.577 762 G N 0.079 108.984 108.800 0.175 0.000 2.466 762 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 762 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 762 G C -2.411 172.626 174.900 0.228 0.000 1.460 762 G CA -1.219 43.881 45.100 -0.000 0.000 0.791 762 G HN 0.570 nan 8.290 nan 0.000 0.505 763 L N 2.205 123.527 121.223 0.165 0.000 2.288 763 L HA 0.572 4.912 4.340 0.000 0.000 0.283 763 L C 1.284 178.198 176.870 0.074 0.000 1.072 763 L CA 0.363 55.286 54.840 0.139 0.000 0.862 763 L CB 0.152 42.290 42.059 0.132 0.000 1.245 763 L HN 1.484 nan 8.230 nan 0.000 0.432 764 G N 2.457 111.295 108.800 0.064 0.000 2.601 764 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 764 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 764 G C -0.518 174.400 174.900 0.030 0.000 1.294 764 G CA -0.237 44.888 45.100 0.042 0.000 0.912 764 G HN 0.676 nan 8.290 nan 0.000 0.574 765 c N -0.834 117.781 118.600 0.024 0.000 2.686 765 c HA 0.842 5.412 4.570 0.000 0.000 0.318 765 c C 1.219 175.320 174.090 0.019 0.000 1.160 765 c CA 0.849 57.189 56.329 0.018 0.000 1.396 765 c CB 0.613 43.133 42.510 0.016 0.000 1.924 765 c HN 2.737 nan 8.230 nan 0.000 0.471 766 A N 1.778 124.610 122.820 0.021 0.000 2.910 766 A HA -0.231 4.089 4.320 0.000 0.000 0.267 766 A C 0.505 178.104 177.584 0.026 0.000 1.310 766 A CA 1.273 53.323 52.037 0.022 0.000 0.934 766 A CB -1.623 17.383 19.000 0.009 0.000 1.057 766 A HN 0.911 nan 8.150 nan 0.000 0.742 767 R N -0.236 120.282 120.500 0.031 0.000 2.491 767 R HA 0.388 4.728 4.340 0.000 0.000 0.283 767 R C -2.508 173.822 176.300 0.051 0.000 1.072 767 R CA -1.286 54.836 56.100 0.037 0.000 1.048 767 R CB 0.033 30.356 30.300 0.038 0.000 0.983 767 R HN 0.263 nan 8.270 nan 0.000 0.450 768 P HA -0.007 nan 4.420 nan 0.000 0.272 768 P C -0.690 176.676 177.300 0.110 0.000 1.223 768 P CA -0.188 62.958 63.100 0.076 0.000 0.784 768 P CB 0.365 32.104 31.700 0.065 0.000 0.923 769 N N -0.278 118.520 118.700 0.165 0.000 2.708 769 N HA -0.182 4.558 4.740 0.000 0.000 0.249 769 N C -0.582 175.098 175.510 0.283 0.000 1.097 769 N CA 0.503 53.741 53.050 0.313 0.000 0.710 769 N CB -0.705 37.941 38.487 0.266 0.000 1.032 769 N HN 0.426 nan 8.380 nan 0.000 0.551 770 K N -0.319 120.167 120.400 0.143 0.000 3.157 770 K HA 0.223 4.543 4.320 0.000 0.000 0.173 770 K C -2.481 174.131 176.600 0.019 0.000 1.127 770 K CA -0.938 55.406 56.287 0.095 0.000 0.849 770 K CB 1.503 34.049 32.500 0.077 0.000 1.038 770 K HN 0.106 nan 8.250 nan 0.000 0.603 771 P HA 0.033 nan 4.420 nan 0.000 0.271 771 P C 0.414 177.648 177.300 -0.110 0.000 1.244 771 P CA -0.048 63.006 63.100 -0.076 0.000 0.793 771 P CB 0.798 32.408 31.700 -0.149 0.000 0.984 772 G N -0.706 108.055 108.800 -0.066 0.000 2.412 772 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 772 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 772 G C -0.973 173.779 174.900 -0.246 0.000 1.146 772 G CA -0.522 44.472 45.100 -0.177 0.000 0.882 772 G HN 0.343 nan 8.290 nan 0.000 0.501 773 V N 1.841 121.292 119.914 -0.772 0.000 2.370 773 V HA 0.445 4.565 4.120 0.000 0.000 0.283 773 V C -1.037 174.634 176.094 -0.704 0.000 1.023 773 V CA -0.516 61.327 62.300 -0.761 0.000 0.857 773 V CB 0.568 31.451 31.823 -1.566 0.000 0.985 773 V HN 0.594 nan 8.190 nan 0.000 0.443 774 Y N 2.494 122.665 120.300 -0.216 0.000 2.499 774 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 774 Y C 0.135 176.032 175.900 -0.004 0.000 0.987 774 Y CA -1.350 56.699 58.100 -0.085 0.000 1.044 774 Y CB 1.593 40.017 38.460 -0.061 0.000 1.245 774 Y HN 0.314 nan 8.280 nan 0.000 0.461 775 V N 2.997 123.011 119.914 0.167 0.000 2.529 775 V HA 0.094 4.214 4.120 0.000 0.000 0.292 775 V C 0.545 176.742 176.094 0.172 0.000 1.028 775 V CA -0.465 61.917 62.300 0.137 0.000 1.074 775 V CB 0.268 32.102 31.823 0.018 0.000 0.958 775 V HN 0.625 nan 8.190 nan 0.000 0.481 776 R N 3.547 124.182 120.500 0.225 0.000 2.446 776 R HA 0.122 4.462 4.340 0.000 0.000 0.314 776 R C 0.766 177.258 176.300 0.320 0.000 1.003 776 R CA -0.125 56.114 56.100 0.231 0.000 1.018 776 R CB 0.608 31.035 30.300 0.211 0.000 0.945 776 R HN 0.668 nan 8.270 nan 0.000 0.419 777 V N 2.716 122.771 119.914 0.235 0.000 2.535 777 V HA -0.188 3.932 4.120 0.000 0.000 0.246 777 V C 2.089 178.347 176.094 0.274 0.000 1.045 777 V CA 2.018 64.476 62.300 0.262 0.000 1.058 777 V CB 0.084 31.994 31.823 0.145 0.000 0.689 777 V HN 0.962 nan 8.190 nan 0.000 0.461 778 S N 0.419 116.234 115.700 0.191 0.000 2.465 778 S HA -0.183 4.287 4.470 0.000 0.000 0.241 778 S C 1.714 176.377 174.600 0.105 0.000 1.000 778 S CA 0.963 59.251 58.200 0.147 0.000 0.964 778 S CB -0.391 62.910 63.200 0.168 0.000 0.763 778 S HN 0.511 nan 8.310 nan 0.000 0.512 779 R N -0.378 120.187 120.500 0.108 0.000 2.356 779 R HA 0.305 4.645 4.340 0.000 0.000 0.234 779 R C -0.226 175.744 176.300 -0.549 0.000 0.929 779 R CA 0.171 56.163 56.100 -0.180 0.000 1.084 779 R CB -0.349 29.802 30.300 -0.248 0.000 1.105 779 R HN 0.600 nan 8.270 nan 0.000 0.515 780 F N -2.528 117.485 119.950 0.104 0.000 2.975 780 F HA 0.074 4.601 4.527 0.000 0.000 0.366 780 F C 1.795 177.714 175.800 0.199 0.000 1.071 780 F CA -0.236 57.874 58.000 0.183 0.000 1.102 780 F CB -0.057 39.078 39.000 0.225 0.000 1.176 780 F HN -0.331 nan 8.300 nan 0.000 0.545 781 V N 0.134 120.195 119.914 0.246 0.000 2.428 781 V HA -0.369 3.751 4.120 0.000 0.000 0.255 781 V C 2.242 178.387 176.094 0.084 0.000 1.080 781 V CA 2.714 65.095 62.300 0.135 0.000 1.083 781 V CB -1.015 30.855 31.823 0.078 0.000 0.665 781 V HN 0.418 nan 8.190 nan 0.000 0.461 782 T N -1.968 112.644 114.554 0.098 0.000 2.735 782 T HA -0.179 4.171 4.350 0.000 0.000 0.256 782 T C 1.349 176.101 174.700 0.087 0.000 1.042 782 T CA 1.427 63.562 62.100 0.058 0.000 1.147 782 T CB -0.306 68.588 68.868 0.044 0.000 0.865 782 T HN 0.755 nan 8.240 nan 0.000 0.421 783 W N 1.726 123.023 121.300 -0.005 0.000 2.331 783 W HA -0.125 4.535 4.660 0.000 0.000 0.291 783 W C 1.506 177.998 176.519 -0.045 0.000 1.214 783 W CA 0.915 58.261 57.345 0.002 0.000 1.228 783 W CB -0.551 28.968 29.460 0.097 0.000 1.135 783 W HN 0.249 nan 8.180 nan 0.000 0.537 784 I N 0.542 121.036 120.570 -0.126 0.000 2.086 784 I HA -0.293 3.877 4.170 0.000 0.000 0.233 784 I C 2.537 178.371 176.117 -0.473 0.000 1.060 784 I CA 1.944 62.971 61.300 -0.454 0.000 1.326 784 I CB -0.928 36.989 38.000 -0.138 0.000 1.067 784 I HN -0.099 nan 8.210 nan 0.000 0.398 785 E N 0.730 120.776 120.200 -0.257 0.000 2.233 785 E HA -0.295 4.055 4.350 0.000 0.000 0.210 785 E C 2.005 178.439 176.600 -0.276 0.000 1.046 785 E CA 1.497 57.761 56.400 -0.227 0.000 0.844 785 E CB -0.454 29.176 29.700 -0.117 0.000 0.741 785 E HN 0.695 nan 8.360 nan 0.000 0.465 786 G N 0.914 109.543 108.800 -0.285 0.000 2.556 786 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 786 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 786 G C 1.678 176.332 174.900 -0.410 0.000 1.258 786 G CA 1.119 46.054 45.100 -0.276 0.000 0.811 786 G HN 0.171 nan 8.290 nan 0.000 0.557 787 V N 1.924 121.469 119.914 -0.616 0.000 2.265 787 V HA -0.424 3.696 4.120 0.000 0.000 0.259 787 V C 3.011 178.630 176.094 -0.791 0.000 1.084 787 V CA 2.873 64.694 62.300 -0.798 0.000 1.076 787 V CB -0.706 30.422 31.823 -1.159 0.000 0.680 787 V HN 0.487 nan 8.190 nan 0.000 0.452 788 M N 0.518 119.537 119.600 -0.968 0.000 2.065 788 M HA -0.203 4.277 4.480 0.000 0.000 0.259 788 M C 2.148 178.314 176.300 -0.223 0.000 1.069 788 M CA 2.384 57.116 55.300 -0.946 0.000 1.110 788 M CB -0.898 31.116 32.600 -0.977 0.000 1.328 788 M HN 0.455 nan 8.290 nan 0.000 0.405 789 R N 0.713 121.083 120.500 -0.216 0.000 2.362 789 R HA -0.012 4.328 4.340 0.000 0.000 0.204 789 R C -0.089 176.171 176.300 -0.067 0.000 1.088 789 R CA 1.022 57.069 56.100 -0.087 0.000 1.121 789 R CB -0.580 29.663 30.300 -0.094 0.000 0.954 789 R HN 0.383 nan 8.270 nan 0.000 0.478 790 N N -1.047 117.605 118.700 -0.080 0.000 2.082 790 N HA 0.145 4.885 4.740 0.000 0.000 0.228 790 N C -1.449 174.070 175.510 0.014 0.000 1.341 790 N CA -0.427 52.590 53.050 -0.056 0.000 0.873 790 N CB 0.856 39.269 38.487 -0.123 0.000 1.137 790 N HN 0.261 nan 8.380 nan 0.000 0.505 791 N N 0.000 118.775 118.700 0.125 0.000 1.763 791 N HA 0.000 4.740 4.740 0.000 0.000 0.220 791 N CA 0.000 53.218 53.050 0.280 0.000 0.885 791 N CB 0.000 38.726 38.487 0.399 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667