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_B 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 0.000 177.608 177.584 0.040 0.000 1.274 542 A CA 0.000 52.056 52.037 0.032 0.000 0.836 542 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 543 A N -0.054 122.768 122.820 0.004 0.000 1.843 543 A HA 0.293 4.613 4.320 -0.000 0.000 0.213 543 A C 0.395 177.944 177.584 -0.059 0.000 1.202 543 A CA 1.971 54.020 52.037 0.020 0.000 0.607 543 A CB -1.702 17.307 19.000 0.015 0.000 0.847 543 A HN 0.709 nan 8.150 nan 0.000 0.445 544 P HA 0.066 nan 4.420 nan 0.000 0.214 544 P C 0.727 177.761 177.300 -0.444 0.000 1.162 544 P CA 1.071 64.057 63.100 -0.189 0.000 0.874 544 P CB 0.037 31.657 31.700 -0.132 0.000 0.784 545 S N -1.747 113.642 115.700 -0.518 0.000 2.751 545 S HA 0.622 5.092 4.470 -0.000 0.000 0.310 545 S C -0.338 173.733 174.600 -0.882 0.000 1.128 545 S CA -0.499 57.199 58.200 -0.836 0.000 0.931 545 S CB 0.894 63.875 63.200 -0.365 0.000 1.177 545 S HN 0.089 nan 8.310 nan 0.000 0.530 546 F N -0.416 119.563 119.950 0.048 0.000 2.993 546 F HA 0.437 4.964 4.527 -0.000 0.000 0.338 546 F C -0.435 175.402 175.800 0.061 0.000 1.199 546 F CA -0.689 57.342 58.000 0.052 0.000 1.069 546 F CB -0.055 38.981 39.000 0.060 0.000 1.294 546 F HN 0.329 nan 8.300 nan 0.000 0.513 547 D N 2.328 122.801 120.400 0.121 0.000 3.916 547 D HA -0.153 4.487 4.640 -0.000 0.000 0.250 547 D C -0.060 176.372 176.300 0.220 0.000 1.058 547 D CA 0.488 54.565 54.000 0.128 0.000 1.130 547 D CB -0.748 40.125 40.800 0.121 0.000 0.913 547 D HN 0.540 nan 8.370 nan 0.000 0.418 548 c N -0.144 118.574 118.600 0.196 0.000 2.443 548 c HA 0.833 5.403 4.570 -0.000 0.000 0.369 548 c C 2.149 176.380 174.090 0.235 0.000 1.241 548 c CA 0.431 56.913 56.329 0.254 0.000 2.413 548 c CB 0.917 43.537 42.510 0.184 0.000 2.451 548 c HN 1.275 nan 8.230 nan 0.000 0.595 549 G N 1.259 110.256 108.800 0.329 0.000 2.187 549 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 549 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 549 G C -0.071 175.187 174.900 0.597 0.000 1.000 549 G CA 0.654 45.985 45.100 0.386 0.000 0.718 549 G HN 0.929 nan 8.290 nan 0.000 0.519 550 K N 1.266 121.950 120.400 0.474 0.000 2.473 550 K HA 0.335 4.654 4.320 -0.000 0.000 0.246 550 K C -2.387 174.365 176.600 0.253 0.000 1.011 550 K CA -1.636 54.855 56.287 0.340 0.000 0.984 550 K CB 2.390 35.020 32.500 0.216 0.000 1.250 550 K HN 0.159 nan 8.250 nan 0.000 0.454 551 P HA 0.093 nan 4.420 nan 0.000 0.274 551 P C 0.017 177.297 177.300 -0.032 0.000 1.231 551 P CA -0.278 62.801 63.100 -0.035 0.000 0.790 551 P CB 1.231 32.782 31.700 -0.248 0.000 0.951 552 Q N 0.293 120.052 119.800 -0.068 0.000 2.398 552 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 552 Q C 0.078 176.021 176.000 -0.095 0.000 0.932 552 Q CA 0.714 56.482 55.803 -0.058 0.000 0.916 552 Q CB -0.164 28.541 28.738 -0.055 0.000 1.024 552 Q HN 0.266 nan 8.270 nan 0.000 0.504 553 V N 1.748 121.574 119.914 -0.146 0.000 2.357 553 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 553 V C 0.213 176.178 176.094 -0.216 0.000 1.018 553 V CA -1.007 61.188 62.300 -0.175 0.000 0.841 553 V CB 1.625 33.333 31.823 -0.190 0.000 0.991 553 V HN 0.018 nan 8.190 nan 0.000 0.437 554 E N 6.431 126.534 120.200 -0.161 0.000 2.498 554 E HA 0.101 4.451 4.350 -0.000 0.000 0.252 554 E C -2.379 174.126 176.600 -0.158 0.000 1.025 554 E CA -1.233 55.077 56.400 -0.150 0.000 0.938 554 E CB 1.146 30.795 29.700 -0.085 0.000 0.947 554 E HN 0.421 nan 8.360 nan 0.000 0.478 555 P HA 0.068 nan 4.420 nan 0.000 0.281 555 P C -0.940 176.203 177.300 -0.262 0.000 1.252 555 P CA -0.350 62.423 63.100 -0.546 0.000 0.778 555 P CB 0.170 31.009 31.700 -1.435 0.000 0.895 556 K N 2.773 122.999 120.400 -0.290 0.000 2.361 556 K HA 0.086 4.406 4.320 -0.000 0.000 0.283 556 K C -0.085 176.521 176.600 0.011 0.000 1.078 556 K CA -0.012 56.147 56.287 -0.214 0.000 1.041 556 K CB -0.020 32.173 32.500 -0.512 0.000 0.932 556 K HN 0.236 nan 8.250 nan 0.000 0.462 557 K N 3.543 124.012 120.400 0.114 0.000 2.081 557 K HA 0.012 4.332 4.320 -0.000 0.000 0.230 557 K C -0.394 176.394 176.600 0.314 0.000 1.199 557 K CA -0.372 56.148 56.287 0.388 0.000 1.130 557 K CB -0.072 32.666 32.500 0.397 0.000 1.386 557 K HN 0.631 nan 8.250 nan 0.000 0.280 558 c N 4.898 123.667 118.600 0.282 0.000 2.409 558 c HA -0.012 4.558 4.570 -0.000 0.000 0.398 558 c C -1.587 172.572 174.090 0.115 0.000 1.507 558 c CA -1.254 55.169 56.329 0.156 0.000 1.460 558 c CB -0.815 41.786 42.510 0.151 0.000 2.472 558 c HN 0.600 nan 8.230 nan 0.000 0.614 559 P HA 0.050 nan 4.420 nan 0.000 0.258 559 P C 0.137 177.449 177.300 0.020 0.000 1.172 559 P CA 0.888 64.011 63.100 0.039 0.000 0.762 559 P CB 0.264 31.978 31.700 0.024 0.000 0.764 560 G N 3.866 112.683 108.800 0.028 0.000 4.403 560 G HA2 0.157 4.116 3.960 -0.000 0.000 0.297 560 G HA3 0.157 4.116 3.960 -0.000 0.000 0.297 560 G C 0.995 176.004 174.900 0.182 0.000 1.325 560 G CA -0.531 44.632 45.100 0.105 0.000 1.378 560 G HN 0.224 nan 8.290 nan 0.000 0.595 561 R N -0.728 119.791 120.500 0.031 0.000 2.714 561 R HA -0.298 4.042 4.340 -0.000 0.000 0.155 561 R C 0.598 176.957 176.300 0.099 0.000 0.602 561 R CA 2.223 58.335 56.100 0.020 0.000 0.507 561 R CB -1.175 29.069 30.300 -0.093 0.000 0.654 561 R HN 0.545 nan 8.270 nan 0.000 0.347 562 V N -2.513 117.397 119.914 -0.006 0.000 2.885 562 V HA 0.173 4.292 4.120 -0.000 0.000 0.254 562 V C -1.395 174.704 176.094 0.008 0.000 1.772 562 V CA -0.789 61.508 62.300 -0.005 0.000 0.915 562 V CB 2.302 34.106 31.823 -0.032 0.000 1.342 562 V HN -0.085 nan 8.190 nan 0.000 0.459 563 V N 4.282 124.208 119.914 0.019 0.000 2.384 563 V HA 0.906 5.026 4.120 -0.000 0.000 0.287 563 V C 0.867 176.977 176.094 0.026 0.000 1.020 563 V CA 1.148 63.462 62.300 0.024 0.000 0.850 563 V CB 0.792 32.631 31.823 0.025 0.000 0.987 563 V HN 1.757 nan 8.190 nan 0.000 0.436 564 G N 4.420 113.241 108.800 0.035 0.000 2.520 564 G HA2 0.236 4.195 3.960 -0.000 0.000 0.248 564 G HA3 0.236 4.195 3.960 -0.000 0.000 0.248 564 G C 0.820 175.746 174.900 0.043 0.000 1.161 564 G CA -0.029 45.091 45.100 0.032 0.000 0.946 564 G HN 2.136 nan 8.290 nan 0.000 0.565 565 G N -0.754 108.061 108.800 0.024 0.000 2.652 565 G HA2 0.152 4.112 3.960 -0.000 0.000 0.318 565 G HA3 0.152 4.112 3.960 -0.000 0.000 0.318 565 G C 1.403 176.345 174.900 0.069 0.000 1.295 565 G CA 2.843 47.966 45.100 0.039 0.000 0.999 565 G HN 3.074 nan 8.290 nan 0.000 0.548 566 c N -3.958 114.698 118.600 0.092 0.000 3.249 566 c HA 0.674 5.243 4.570 -0.000 0.000 0.350 566 c C -0.052 174.120 174.090 0.137 0.000 1.431 566 c CA -0.508 55.906 56.329 0.142 0.000 1.209 566 c CB 0.836 43.409 42.510 0.105 0.000 1.546 566 c HN 1.393 nan 8.230 nan 0.000 0.450 567 V N 1.769 121.798 119.914 0.191 0.000 2.649 567 V HA 0.589 4.709 4.120 -0.000 0.000 0.292 567 V C 1.016 177.203 176.094 0.156 0.000 1.055 567 V CA 0.668 63.060 62.300 0.155 0.000 1.023 567 V CB 0.975 32.918 31.823 0.200 0.000 0.992 567 V HN 1.375 nan 8.190 nan 0.000 0.480 568 A N 3.095 126.037 122.820 0.205 0.000 2.340 568 A HA 0.431 4.751 4.320 -0.000 0.000 0.268 568 A C 0.030 177.702 177.584 0.148 0.000 1.100 568 A CA -0.417 51.745 52.037 0.209 0.000 0.803 568 A CB -0.205 19.010 19.000 0.358 0.000 1.043 568 A HN 0.969 nan 8.150 nan 0.000 0.488 569 H N 1.712 120.746 119.070 -0.059 0.000 2.964 569 H HA 0.118 4.673 4.556 -0.000 0.000 0.328 569 H C -2.061 173.030 175.328 -0.396 0.000 1.030 569 H CA -1.026 54.911 56.048 -0.185 0.000 1.445 569 H CB 0.189 29.818 29.762 -0.220 0.000 1.449 569 H HN 0.429 nan 8.280 nan 0.000 0.581 570 P HA -0.100 nan 4.420 nan 0.000 0.264 570 P C -0.630 176.323 177.300 -0.578 0.000 1.183 570 P CA 0.522 63.004 63.100 -1.030 0.000 0.763 570 P CB 0.178 31.339 31.700 -0.898 0.000 0.807 571 H N -0.014 118.900 119.070 -0.259 0.000 2.690 571 H HA -0.178 4.378 4.556 -0.000 0.000 0.309 571 H C 0.977 176.108 175.328 -0.327 0.000 1.138 571 H CA 0.835 56.766 56.048 -0.196 0.000 1.142 571 H CB -2.308 27.366 29.762 -0.147 0.000 1.410 571 H HN 0.449 nan 8.280 nan 0.000 0.409 572 S N -1.900 113.545 115.700 -0.426 0.000 2.524 572 S HA 0.005 4.474 4.470 -0.000 0.000 0.216 572 S C 0.393 174.315 174.600 -1.129 0.000 0.987 572 S CA -0.069 57.693 58.200 -0.731 0.000 0.909 572 S CB 0.186 62.895 63.200 -0.820 0.000 0.781 572 S HN 0.518 nan 8.310 nan 0.000 0.521 573 W N 2.389 123.403 121.300 -0.477 0.000 2.148 573 W HA 0.451 5.111 4.660 -0.000 0.000 0.288 573 W C -2.142 173.836 176.519 -0.901 0.000 0.920 573 W CA -2.292 54.556 57.345 -0.828 0.000 1.904 573 W CB 1.117 30.244 29.460 -0.554 0.000 2.083 573 W HN 0.071 nan 8.180 nan 0.000 0.398 574 P HA -0.246 nan 4.420 nan 0.000 0.217 574 P C 0.919 178.113 177.300 -0.177 0.000 1.148 574 P CA 2.084 64.952 63.100 -0.386 0.000 0.834 574 P CB 0.005 31.533 31.700 -0.288 0.000 0.783 575 W N -0.728 120.663 121.300 0.151 0.000 3.139 575 W HA 0.341 5.001 4.660 -0.000 0.000 0.260 575 W C 0.690 177.283 176.519 0.124 0.000 1.312 575 W CA -0.582 56.840 57.345 0.128 0.000 1.606 575 W CB -1.622 27.910 29.460 0.120 0.000 1.118 575 W HN -0.148 nan 8.180 nan 0.000 0.675 576 Q N 2.521 122.393 119.800 0.119 0.000 2.239 576 Q HA 0.203 4.543 4.340 -0.000 0.000 0.286 576 Q C -0.559 175.591 176.000 0.249 0.000 1.102 576 Q CA 0.334 56.237 55.803 0.167 0.000 0.936 576 Q CB 0.560 29.304 28.738 0.009 0.000 1.127 576 Q HN 0.156 nan 8.270 nan 0.000 0.380 577 V N 3.192 123.253 119.914 0.246 0.000 2.881 577 V HA 0.615 4.735 4.120 -0.000 0.000 0.316 577 V C -0.384 175.850 176.094 0.234 0.000 1.070 577 V CA -0.873 61.553 62.300 0.210 0.000 0.976 577 V CB 2.090 33.990 31.823 0.128 0.000 1.038 577 V HN 0.749 nan 8.190 nan 0.000 0.446 578 S N 2.697 118.463 115.700 0.110 0.000 2.669 578 S HA 0.544 5.013 4.470 -0.000 0.000 0.315 578 S C -0.954 173.476 174.600 -0.283 0.000 1.106 578 S CA -0.472 57.683 58.200 -0.075 0.000 1.107 578 S CB 0.534 63.649 63.200 -0.140 0.000 0.990 578 S HN 0.534 nan 8.310 nan 0.000 0.471 579 L N 5.956 126.890 121.223 -0.482 0.000 2.410 579 L HA 0.503 4.842 4.340 -0.000 0.000 0.273 579 L C 0.396 176.804 176.870 -0.770 0.000 1.144 579 L CA 0.900 55.398 54.840 -0.569 0.000 0.863 579 L CB 0.300 41.901 42.059 -0.764 0.000 1.140 579 L HN 0.701 nan 8.230 nan 0.000 0.463 580 R N 1.327 121.672 120.500 -0.258 0.000 2.867 580 R HA 0.567 4.907 4.340 -0.000 0.000 0.268 580 R C -0.404 176.071 176.300 0.291 0.000 1.014 580 R CA -0.758 55.334 56.100 -0.015 0.000 0.946 580 R CB 1.699 31.969 30.300 -0.050 0.000 1.208 580 R HN 0.666 nan 8.270 nan 0.000 0.477 581 T N -1.688 113.052 114.554 0.310 0.000 2.788 581 T HA 0.177 4.527 4.350 -0.000 0.000 0.280 581 T C 1.119 175.833 174.700 0.022 0.000 0.984 581 T CA -0.524 61.685 62.100 0.183 0.000 0.972 581 T CB 0.909 69.908 68.868 0.218 0.000 1.039 581 T HN 0.541 nan 8.240 nan 0.000 0.530 582 R N -0.379 120.040 120.500 -0.135 0.000 2.127 582 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 582 R C 1.292 177.347 176.300 -0.409 0.000 1.134 582 R CA 1.457 57.342 56.100 -0.358 0.000 0.975 582 R CB -0.460 29.465 30.300 -0.626 0.000 0.865 582 R HN 0.648 nan 8.270 nan 0.000 0.447 583 F N -0.374 119.566 119.950 -0.017 0.000 2.692 583 F HA 0.296 4.822 4.527 -0.000 0.000 0.303 583 F C 1.426 177.225 175.800 -0.002 0.000 1.114 583 F CA 0.311 58.304 58.000 -0.012 0.000 1.361 583 F CB 0.541 39.533 39.000 -0.013 0.000 1.063 583 F HN 0.138 nan 8.300 nan 0.000 0.550 584 G N 0.613 109.483 108.800 0.116 0.000 2.143 584 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.248 584 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.248 584 G C 0.125 175.082 174.900 0.094 0.000 0.991 584 G CA -0.265 44.880 45.100 0.074 0.000 0.689 584 G HN 0.251 nan 8.290 nan 0.000 0.522 585 M N 0.786 120.484 119.600 0.163 0.000 2.120 585 M HA 0.412 4.892 4.480 -0.000 0.000 0.354 585 M C 0.597 177.045 176.300 0.246 0.000 1.287 585 M CA -0.599 54.814 55.300 0.188 0.000 1.103 585 M CB 0.694 33.416 32.600 0.205 0.000 1.623 585 M HN 0.385 nan 8.290 nan 0.000 0.471 586 H N 2.862 121.975 119.070 0.071 0.000 2.852 586 H HA 0.197 4.752 4.556 -0.000 0.000 0.362 586 H C 0.071 175.506 175.328 0.177 0.000 1.122 586 H CA 0.660 56.712 56.048 0.006 0.000 1.419 586 H CB 0.516 30.241 29.762 -0.062 0.000 1.401 586 H HN 0.698 nan 8.280 nan 0.000 0.609 587 F N -0.496 119.516 119.950 0.104 0.000 3.086 587 F HA 0.315 4.841 4.527 -0.000 0.000 0.411 587 F C -1.122 174.803 175.800 0.208 0.000 1.033 587 F CA -0.763 57.399 58.000 0.270 0.000 0.911 587 F CB -0.241 38.851 39.000 0.154 0.000 1.496 587 F HN 0.559 nan 8.300 nan 0.000 0.527 588 c N 0.519 118.856 118.600 -0.438 0.000 3.321 588 c HA 0.835 5.405 4.570 -0.000 0.000 0.329 588 c C 0.600 174.557 174.090 -0.223 0.000 1.394 588 c CA -0.221 56.019 56.329 -0.148 0.000 1.291 588 c CB 1.205 43.644 42.510 -0.119 0.000 1.606 588 c HN 0.796 nan 8.230 nan 0.000 0.463 589 G N -0.335 108.464 108.800 -0.002 0.000 2.820 589 G HA2 0.850 4.810 3.960 -0.000 0.000 0.291 589 G HA3 0.850 4.810 3.960 -0.000 0.000 0.291 589 G C -0.544 174.369 174.900 0.021 0.000 1.323 589 G CA 0.012 45.148 45.100 0.061 0.000 1.055 589 G HN 1.509 nan 8.290 nan 0.000 0.520 590 G N -1.683 107.164 108.800 0.078 0.000 2.616 590 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 590 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 590 G C -0.975 174.010 174.900 0.141 0.000 1.489 590 G CA -0.406 44.741 45.100 0.078 0.000 0.836 590 G HN 0.707 nan 8.290 nan 0.000 0.527 591 T N 0.350 114.989 114.554 0.141 0.000 2.925 591 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 591 T C -0.406 174.407 174.700 0.189 0.000 1.021 591 T CA -0.493 61.724 62.100 0.195 0.000 1.042 591 T CB 1.973 70.903 68.868 0.104 0.000 1.037 591 T HN 0.673 nan 8.240 nan 0.000 0.481 592 L N 3.675 125.049 121.223 0.251 0.000 2.264 592 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 592 L C 0.595 177.586 176.870 0.201 0.000 1.039 592 L CA -0.423 54.546 54.840 0.215 0.000 0.829 592 L CB -0.112 42.078 42.059 0.219 0.000 1.211 592 L HN 0.525 nan 8.230 nan 0.000 0.427 593 I N 2.106 122.789 120.570 0.188 0.000 2.233 593 I HA -0.002 4.168 4.170 -0.000 0.000 0.243 593 I C 1.108 177.366 176.117 0.235 0.000 1.093 593 I CA 1.217 62.620 61.300 0.171 0.000 1.380 593 I CB -0.982 37.107 38.000 0.149 0.000 1.067 593 I HN 0.821 nan 8.210 nan 0.000 0.413 594 S N -2.163 113.700 115.700 0.272 0.000 2.625 594 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 594 S C -2.371 172.314 174.600 0.141 0.000 1.161 594 S CA -1.009 57.359 58.200 0.280 0.000 0.820 594 S CB 1.491 64.938 63.200 0.411 0.000 1.137 594 S HN -0.223 nan 8.310 nan 0.000 0.470 595 P HA -0.106 nan 4.420 nan 0.000 0.218 595 P C 0.623 177.878 177.300 -0.076 0.000 1.147 595 P CA 1.513 64.555 63.100 -0.096 0.000 0.827 595 P CB 0.082 31.689 31.700 -0.155 0.000 0.778 596 E N -4.022 116.128 120.200 -0.082 0.000 2.562 596 E HA 0.066 4.416 4.350 -0.000 0.000 0.214 596 E C -0.337 175.919 176.600 -0.572 0.000 0.979 596 E CA -0.178 56.015 56.400 -0.345 0.000 1.002 596 E CB 0.314 29.735 29.700 -0.465 0.000 1.048 596 E HN 0.264 nan 8.360 nan 0.000 0.488 597 W N 0.696 122.015 121.300 0.032 0.000 2.702 597 W HA 0.443 5.103 4.660 -0.000 0.000 0.331 597 W C -0.719 175.824 176.519 0.040 0.000 1.049 597 W CA -0.816 56.552 57.345 0.039 0.000 1.230 597 W CB 1.470 30.958 29.460 0.046 0.000 1.408 597 W HN -0.353 nan 8.180 nan 0.000 0.492 598 V N 4.572 124.672 119.914 0.310 0.000 2.444 598 V HA 0.330 4.449 4.120 -0.000 0.000 0.294 598 V C -0.767 175.439 176.094 0.186 0.000 1.022 598 V CA -1.051 61.365 62.300 0.192 0.000 0.850 598 V CB 1.295 33.180 31.823 0.102 0.000 0.992 598 V HN 0.344 nan 8.190 nan 0.000 0.426 599 L N 5.002 126.313 121.223 0.148 0.000 2.261 599 L HA 0.680 5.020 4.340 -0.000 0.000 0.289 599 L C 0.225 177.141 176.870 0.077 0.000 1.059 599 L CA 1.083 55.992 54.840 0.114 0.000 0.816 599 L CB 0.950 43.063 42.059 0.089 0.000 1.191 599 L HN 0.889 nan 8.230 nan 0.000 0.431 600 T N 3.407 117.996 114.554 0.059 0.000 2.762 600 T HA 0.858 5.208 4.350 -0.000 0.000 0.272 600 T C -0.871 173.820 174.700 -0.016 0.000 0.982 600 T CA -0.167 61.940 62.100 0.011 0.000 1.013 600 T CB 1.372 70.228 68.868 -0.020 0.000 1.309 600 T HN 0.745 nan 8.240 nan 0.000 0.572 601 A N 0.803 123.577 122.820 -0.077 0.000 2.260 601 A HA 0.705 5.025 4.320 -0.000 0.000 0.314 601 A C 1.459 178.939 177.584 -0.174 0.000 1.257 601 A CA 0.084 52.034 52.037 -0.145 0.000 0.871 601 A CB 0.270 19.117 19.000 -0.255 0.000 1.166 601 A HN 1.184 nan 8.150 nan 0.000 0.522 602 A N 1.928 124.701 122.820 -0.079 0.000 1.954 602 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 602 A C 1.826 179.413 177.584 0.005 0.000 1.199 602 A CA 2.241 54.268 52.037 -0.017 0.000 0.657 602 A CB -1.212 17.800 19.000 0.019 0.000 0.823 602 A HN 1.144 nan 8.150 nan 0.000 0.463 603 H N -2.219 116.886 119.070 0.058 0.000 2.546 603 H HA -0.038 4.517 4.556 -0.000 0.000 0.277 603 H C 1.868 177.256 175.328 0.099 0.000 1.004 603 H CA 1.128 57.214 56.048 0.064 0.000 1.231 603 H CB -0.764 29.030 29.762 0.054 0.000 1.382 603 H HN 0.457 nan 8.280 nan 0.000 0.580 604 c N 1.161 119.711 118.600 -0.083 0.000 2.432 604 c HA 0.005 4.574 4.570 -0.000 0.000 0.282 604 c C 2.552 176.770 174.090 0.214 0.000 1.388 604 c CA 0.431 56.861 56.329 0.168 0.000 1.777 604 c CB -0.807 41.790 42.510 0.145 0.000 1.882 604 c HN 0.538 nan 8.230 nan 0.000 0.520 605 L N 0.095 121.370 121.223 0.087 0.000 2.607 605 L HA 0.118 4.457 4.340 -0.000 0.000 0.228 605 L C 2.117 179.070 176.870 0.139 0.000 1.123 605 L CA 0.254 55.138 54.840 0.074 0.000 0.890 605 L CB -0.660 41.347 42.059 -0.086 0.000 1.103 605 L HN 0.356 nan 8.230 nan 0.000 0.468 606 E N 1.257 121.531 120.200 0.123 0.000 2.049 606 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 606 E C 1.725 178.375 176.600 0.083 0.000 1.007 606 E CA 1.332 57.792 56.400 0.099 0.000 0.809 606 E CB -0.067 29.690 29.700 0.096 0.000 0.749 606 E HN 0.407 nan 8.360 nan 0.000 0.450 607 K N 0.103 120.542 120.400 0.066 0.000 2.286 607 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 607 K C 0.845 177.469 176.600 0.041 0.000 1.045 607 K CA 0.559 56.862 56.287 0.027 0.000 0.935 607 K CB 0.063 32.542 32.500 -0.034 0.000 0.737 607 K HN -0.066 nan 8.250 nan 0.000 0.460 608 S N -0.958 114.811 115.700 0.114 0.000 2.548 608 S HA 0.245 4.715 4.470 -0.000 0.000 0.278 608 S C -2.712 172.027 174.600 0.232 0.000 1.150 608 S CA -1.132 57.137 58.200 0.115 0.000 0.907 608 S CB 1.826 65.029 63.200 0.006 0.000 1.108 608 S HN -0.164 nan 8.310 nan 0.000 0.459 609 P HA 0.274 nan 4.420 nan 0.000 0.267 609 P C -0.430 176.953 177.300 0.138 0.000 1.289 609 P CA -0.198 62.988 63.100 0.144 0.000 0.866 609 P CB 0.094 31.848 31.700 0.091 0.000 1.309 610 R N 1.361 121.944 120.500 0.138 0.000 2.210 610 R HA 0.229 4.569 4.340 -0.000 0.000 0.338 610 R C -1.816 174.573 176.300 0.147 0.000 1.062 610 R CA -1.688 54.464 56.100 0.086 0.000 0.902 610 R CB 0.209 30.522 30.300 0.022 0.000 1.050 610 R HN -0.009 nan 8.270 nan 0.000 0.461 611 P HA -0.215 nan 4.420 nan 0.000 0.220 611 P C 1.240 178.615 177.300 0.125 0.000 1.144 611 P CA 1.316 64.510 63.100 0.156 0.000 0.800 611 P CB 0.237 31.953 31.700 0.026 0.000 0.772 612 S N -1.847 113.872 115.700 0.031 0.000 2.453 612 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 612 S C 1.663 176.196 174.600 -0.112 0.000 1.005 612 S CA 1.010 59.189 58.200 -0.035 0.000 0.949 612 S CB -1.166 62.003 63.200 -0.051 0.000 0.774 612 S HN 0.096 nan 8.310 nan 0.000 0.510 613 S N 0.238 115.814 115.700 -0.208 0.000 2.603 613 S HA 0.279 4.749 4.470 -0.000 0.000 0.220 613 S C -0.435 173.781 174.600 -0.641 0.000 0.967 613 S CA -0.223 57.708 58.200 -0.447 0.000 0.920 613 S CB -0.383 62.476 63.200 -0.569 0.000 0.773 613 S HN 0.634 nan 8.310 nan 0.000 0.529 614 Y N 1.253 121.566 120.300 0.021 0.000 2.549 614 Y HA 0.693 5.242 4.550 -0.000 0.000 0.339 614 Y C 0.020 175.923 175.900 0.004 0.000 1.053 614 Y CA -1.412 56.724 58.100 0.060 0.000 1.105 614 Y CB 1.251 39.756 38.460 0.075 0.000 1.258 614 Y HN -0.131 nan 8.280 nan 0.000 0.478 615 K N 0.904 121.400 120.400 0.160 0.000 2.565 615 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 615 K C -2.315 174.296 176.600 0.019 0.000 0.956 615 K CA -0.470 55.845 56.287 0.047 0.000 0.809 615 K CB 1.624 34.125 32.500 0.001 0.000 1.267 615 K HN 0.523 nan 8.250 nan 0.000 0.438 616 V N 5.065 124.975 119.914 -0.005 0.000 2.617 616 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 616 V C -0.486 175.586 176.094 -0.036 0.000 1.048 616 V CA -0.713 61.570 62.300 -0.027 0.000 0.964 616 V CB 1.418 33.230 31.823 -0.017 0.000 1.004 616 V HN 0.646 nan 8.190 nan 0.000 0.466 617 I N 5.020 125.567 120.570 -0.039 0.000 2.499 617 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 617 I C -0.756 175.371 176.117 0.016 0.000 1.048 617 I CA 0.077 61.355 61.300 -0.038 0.000 1.062 617 I CB 1.797 39.747 38.000 -0.084 0.000 1.238 617 I HN 0.368 nan 8.210 nan 0.000 0.426 618 L N 4.750 125.985 121.223 0.021 0.000 2.354 618 L HA 0.853 5.193 4.340 -0.000 0.000 0.264 618 L C 0.893 177.815 176.870 0.087 0.000 1.008 618 L CA -0.507 54.380 54.840 0.078 0.000 0.819 618 L CB 1.866 43.967 42.059 0.069 0.000 1.339 618 L HN 0.749 nan 8.230 nan 0.000 0.420 619 G N 0.592 109.505 108.800 0.188 0.000 2.143 619 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.249 619 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.249 619 G C 0.210 175.395 174.900 0.475 0.000 0.981 619 G CA 0.072 45.357 45.100 0.309 0.000 0.665 619 G HN 0.966 nan 8.290 nan 0.000 0.528 620 A N -1.200 121.827 122.820 0.346 0.000 2.272 620 A HA 0.795 5.115 4.320 -0.000 0.000 0.275 620 A C 0.675 178.557 177.584 0.496 0.000 1.096 620 A CA 0.938 53.164 52.037 0.315 0.000 0.822 620 A CB 0.815 19.838 19.000 0.040 0.000 1.088 620 A HN 1.077 nan 8.150 nan 0.000 0.495 621 H N -1.825 117.399 119.070 0.256 0.000 3.838 621 H HA 0.215 4.770 4.556 -0.000 0.000 0.255 621 H C 0.078 175.592 175.328 0.308 0.000 1.074 621 H CA 0.333 56.552 56.048 0.285 0.000 1.143 621 H CB 0.365 30.130 29.762 0.006 0.000 1.479 621 H HN 0.598 nan 8.280 nan 0.000 0.644 622 Q N 0.394 120.230 119.800 0.059 0.000 2.180 622 Q HA 0.178 4.518 4.340 -0.000 0.000 0.241 622 Q C 0.407 176.139 176.000 -0.447 0.000 0.970 622 Q CA -0.208 55.519 55.803 -0.126 0.000 0.919 622 Q CB 2.005 30.701 28.738 -0.071 0.000 1.222 622 Q HN 0.491 nan 8.270 nan 0.000 0.482 623 E N -0.035 119.896 120.200 -0.449 0.000 2.434 623 E HA 0.060 4.410 4.350 -0.000 0.000 0.207 623 E C 0.579 176.991 176.600 -0.314 0.000 0.929 623 E CA 0.287 56.316 56.400 -0.618 0.000 1.001 623 E CB 0.815 30.190 29.700 -0.543 0.000 1.016 623 E HN 0.400 nan 8.360 nan 0.000 0.502 624 V N 0.561 120.356 119.914 -0.198 0.000 3.430 624 V HA 0.105 4.225 4.120 -0.000 0.000 0.211 624 V C 0.582 176.622 176.094 -0.091 0.000 1.173 624 V CA -0.053 62.178 62.300 -0.115 0.000 1.310 624 V CB -0.582 31.195 31.823 -0.077 0.000 1.361 624 V HN 0.096 nan 8.190 nan 0.000 0.512 625 N N 1.349 120.007 118.700 -0.070 0.000 2.345 625 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 625 N C -0.732 174.742 175.510 -0.061 0.000 1.246 625 N CA -0.094 52.927 53.050 -0.048 0.000 0.863 625 N CB 0.495 38.963 38.487 -0.030 0.000 1.096 625 N HN 0.219 nan 8.380 nan 0.000 0.446 626 L N 1.569 122.763 121.223 -0.050 0.000 2.289 626 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 626 L C -0.292 176.554 176.870 -0.040 0.000 1.049 626 L CA -0.313 54.491 54.840 -0.060 0.000 0.804 626 L CB 1.105 43.128 42.059 -0.061 0.000 1.195 626 L HN 0.476 nan 8.230 nan 0.000 0.428 627 E N 5.886 126.059 120.200 -0.045 0.000 2.345 627 E HA 0.302 4.651 4.350 -0.000 0.000 0.259 627 E C -1.804 174.751 176.600 -0.074 0.000 1.117 627 E CA -1.149 55.246 56.400 -0.008 0.000 0.913 627 E CB 0.420 30.163 29.700 0.071 0.000 1.057 627 E HN 0.557 nan 8.360 nan 0.000 0.432 628 P HA -0.244 nan 4.420 nan 0.000 0.199 628 P C 1.213 178.461 177.300 -0.088 0.000 1.146 628 P CA 1.584 64.683 63.100 -0.003 0.000 0.905 628 P CB -0.303 31.441 31.700 0.073 0.000 0.737 629 H N -0.499 118.563 119.070 -0.014 0.000 2.536 629 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 629 H C 0.446 175.762 175.328 -0.020 0.000 1.103 629 H CA 0.349 56.379 56.048 -0.030 0.000 1.194 629 H CB -1.746 27.979 29.762 -0.062 0.000 1.348 629 H HN -0.097 nan 8.280 nan 0.000 0.563 630 V N 2.680 122.185 119.914 -0.681 0.000 2.694 630 V HA -0.092 4.028 4.120 -0.000 0.000 0.306 630 V C 0.570 176.558 176.094 -0.176 0.000 1.054 630 V CA 0.484 62.532 62.300 -0.419 0.000 1.161 630 V CB 0.908 32.544 31.823 -0.312 0.000 0.916 630 V HN 0.510 nan 8.190 nan 0.000 0.490 631 Q N 4.590 124.328 119.800 -0.104 0.000 2.278 631 Q HA 0.348 4.688 4.340 -0.000 0.000 0.257 631 Q C -0.191 175.774 176.000 -0.057 0.000 0.928 631 Q CA -0.355 55.411 55.803 -0.061 0.000 0.932 631 Q CB 1.757 30.474 28.738 -0.035 0.000 1.221 631 Q HN 0.635 nan 8.270 nan 0.000 0.434 632 E N 4.829 124.996 120.200 -0.055 0.000 2.546 632 E HA 0.212 4.561 4.350 -0.000 0.000 0.227 632 E C -0.885 175.687 176.600 -0.046 0.000 1.009 632 E CA -0.376 55.993 56.400 -0.052 0.000 0.813 632 E CB 0.109 29.775 29.700 -0.056 0.000 1.269 632 E HN 0.589 nan 8.360 nan 0.000 0.432 633 I N 0.977 121.521 120.570 -0.042 0.000 3.156 633 I HA 0.246 4.415 4.170 -0.000 0.000 0.306 633 I C 0.963 177.055 176.117 -0.041 0.000 1.048 633 I CA -0.436 60.836 61.300 -0.046 0.000 1.207 633 I CB 0.729 38.698 38.000 -0.051 0.000 1.456 633 I HN 0.363 nan 8.210 nan 0.000 0.616 634 E N 1.089 121.261 120.200 -0.047 0.000 2.281 634 E HA 0.585 4.935 4.350 -0.000 0.000 0.257 634 E C -1.652 174.922 176.600 -0.044 0.000 0.971 634 E CA -0.725 55.653 56.400 -0.037 0.000 0.839 634 E CB 2.256 31.931 29.700 -0.043 0.000 1.238 634 E HN 0.287 nan 8.360 nan 0.000 0.412 635 V N 1.672 121.574 119.914 -0.021 0.000 2.581 635 V HA 0.171 4.291 4.120 -0.000 0.000 0.303 635 V C 0.464 176.526 176.094 -0.054 0.000 1.041 635 V CA -0.087 62.191 62.300 -0.037 0.000 0.907 635 V CB 1.703 33.540 31.823 0.024 0.000 0.994 635 V HN 0.856 nan 8.190 nan 0.000 0.442 636 S N 3.665 119.301 115.700 -0.106 0.000 2.641 636 S HA 0.384 4.854 4.470 -0.000 0.000 0.239 636 S C 0.624 175.136 174.600 -0.147 0.000 1.081 636 S CA -0.383 57.751 58.200 -0.110 0.000 0.904 636 S CB 0.442 63.566 63.200 -0.126 0.000 0.803 636 S HN 0.535 nan 8.310 nan 0.000 0.510 637 R N 0.764 121.118 120.500 -0.242 0.000 2.686 637 R HA 0.602 4.941 4.340 -0.000 0.000 0.286 637 R C -1.537 174.462 176.300 -0.502 0.000 0.969 637 R CA -0.470 55.382 56.100 -0.414 0.000 0.898 637 R CB 1.711 31.655 30.300 -0.593 0.000 1.183 637 R HN 0.265 nan 8.270 nan 0.000 0.456 638 L N 2.970 123.895 121.223 -0.496 0.000 2.307 638 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 638 L C -0.746 175.924 176.870 -0.333 0.000 1.023 638 L CA -0.605 54.055 54.840 -0.301 0.000 0.810 638 L CB 0.951 42.944 42.059 -0.109 0.000 1.231 638 L HN 0.389 nan 8.230 nan 0.000 0.423 639 F N 3.794 123.839 119.950 0.159 0.000 2.564 639 F HA 0.388 4.915 4.527 -0.000 0.000 0.361 639 F C 0.042 176.042 175.800 0.334 0.000 1.161 639 F CA -0.787 57.339 58.000 0.210 0.000 1.198 639 F CB 0.713 39.792 39.000 0.132 0.000 1.424 639 F HN 0.197 nan 8.300 nan 0.000 0.517 640 L N 1.923 123.424 121.223 0.463 0.000 2.453 640 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 640 L C 1.086 178.163 176.870 0.346 0.000 1.182 640 L CA -0.211 54.827 54.840 0.329 0.000 0.858 640 L CB 0.424 42.595 42.059 0.187 0.000 1.120 640 L HN 0.346 nan 8.230 nan 0.000 0.474 641 E N 5.702 125.917 120.200 0.024 0.000 2.465 641 E HA -0.019 4.331 4.350 -0.000 0.000 0.260 641 E C -1.547 174.902 176.600 -0.250 0.000 0.980 641 E CA -1.263 54.776 56.400 -0.603 0.000 0.927 641 E CB 1.172 30.487 29.700 -0.643 0.000 0.934 641 E HN 0.349 nan 8.360 nan 0.000 0.459 642 P HA -0.140 nan 4.420 nan 0.000 0.215 642 P C 0.636 177.889 177.300 -0.079 0.000 1.153 642 P CA 1.397 64.453 63.100 -0.074 0.000 0.853 642 P CB -0.197 31.479 31.700 -0.040 0.000 0.788 643 T N -2.483 111.994 114.554 -0.127 0.000 3.607 643 T HA 0.320 4.670 4.350 -0.000 0.000 0.225 643 T C 0.628 175.305 174.700 -0.040 0.000 0.904 643 T CA -0.599 61.460 62.100 -0.067 0.000 0.962 643 T CB -1.011 67.817 68.868 -0.067 0.000 1.221 643 T HN 0.031 nan 8.240 nan 0.000 0.641 644 R N 0.254 120.734 120.500 -0.033 0.000 3.891 644 R HA -0.170 4.170 4.340 -0.000 0.000 0.297 644 R C 0.189 176.482 176.300 -0.011 0.000 1.226 644 R CA 0.901 56.992 56.100 -0.015 0.000 0.848 644 R CB -1.062 29.234 30.300 -0.006 0.000 1.224 644 R HN 0.531 nan 8.270 nan 0.000 0.530 645 K N 0.793 121.178 120.400 -0.026 0.000 2.219 645 K HA 0.005 4.325 4.320 -0.000 0.000 0.258 645 K C 0.392 176.959 176.600 -0.055 0.000 1.008 645 K CA -0.264 56.013 56.287 -0.016 0.000 0.928 645 K CB 0.466 32.972 32.500 0.009 0.000 0.983 645 K HN -0.074 nan 8.250 nan 0.000 0.484 646 D N 1.507 121.888 120.400 -0.031 0.000 3.008 646 D HA 0.184 4.823 4.640 -0.000 0.000 0.242 646 D C -0.716 175.537 176.300 -0.078 0.000 1.222 646 D CA 0.093 54.092 54.000 -0.001 0.000 0.883 646 D CB -0.657 40.212 40.800 0.116 0.000 1.110 646 D HN 0.303 nan 8.370 nan 0.000 0.455 647 I N 0.098 120.583 120.570 -0.142 0.000 2.730 647 I HA 0.682 4.852 4.170 -0.000 0.000 0.298 647 I C -1.304 174.835 176.117 0.036 0.000 1.089 647 I CA -0.697 60.530 61.300 -0.122 0.000 1.041 647 I CB 1.748 39.550 38.000 -0.330 0.000 1.235 647 I HN 0.044 nan 8.210 nan 0.000 0.423 648 A N 6.747 129.648 122.820 0.135 0.000 2.572 648 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 648 A C -1.958 175.783 177.584 0.261 0.000 1.072 648 A CA -0.524 51.663 52.037 0.250 0.000 0.691 648 A CB 1.491 20.568 19.000 0.129 0.000 1.291 648 A HN 0.622 nan 8.150 nan 0.000 0.404 649 L N 1.343 122.770 121.223 0.339 0.000 2.331 649 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 649 L C -0.855 176.203 176.870 0.314 0.000 1.022 649 L CA -0.637 54.401 54.840 0.329 0.000 0.812 649 L CB 1.619 43.853 42.059 0.291 0.000 1.257 649 L HN 0.598 nan 8.230 nan 0.000 0.435 650 L N 3.233 124.646 121.223 0.318 0.000 2.333 650 L HA 0.430 4.770 4.340 -0.000 0.000 0.280 650 L C -0.550 176.353 176.870 0.054 0.000 1.004 650 L CA -0.867 54.047 54.840 0.124 0.000 0.820 650 L CB 1.824 43.905 42.059 0.037 0.000 1.247 650 L HN 0.390 nan 8.230 nan 0.000 0.416 651 K N 4.670 124.956 120.400 -0.191 0.000 2.264 651 K HA 0.451 4.771 4.320 -0.000 0.000 0.277 651 K C -0.725 175.666 176.600 -0.350 0.000 1.067 651 K CA -0.275 55.692 56.287 -0.533 0.000 0.900 651 K CB 0.429 32.610 32.500 -0.532 0.000 1.124 651 K HN 0.436 nan 8.250 nan 0.000 0.469 652 L N 3.006 124.018 121.223 -0.352 0.000 2.367 652 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 652 L C 1.436 178.187 176.870 -0.198 0.000 1.129 652 L CA -0.288 54.424 54.840 -0.214 0.000 0.839 652 L CB 1.012 42.967 42.059 -0.172 0.000 1.133 652 L HN 0.668 nan 8.230 nan 0.000 0.453 653 S N 0.704 116.323 115.700 -0.135 0.000 2.462 653 S HA -0.121 4.349 4.470 -0.000 0.000 0.243 653 S C 0.665 175.204 174.600 -0.102 0.000 1.003 653 S CA 1.318 59.452 58.200 -0.109 0.000 0.970 653 S CB -0.134 63.020 63.200 -0.077 0.000 0.762 653 S HN 0.835 nan 8.310 nan 0.000 0.510 654 S N -0.377 115.258 115.700 -0.108 0.000 2.537 654 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 654 S C -3.406 171.133 174.600 -0.102 0.000 1.148 654 S CA -1.548 56.597 58.200 -0.092 0.000 0.868 654 S CB 1.563 64.723 63.200 -0.067 0.000 1.115 654 S HN -0.165 nan 8.310 nan 0.000 0.461 655 P HA 0.405 nan 4.420 nan 0.000 0.270 655 P C -0.964 176.288 177.300 -0.079 0.000 1.227 655 P CA -0.251 62.793 63.100 -0.093 0.000 0.788 655 P CB 0.292 31.949 31.700 -0.072 0.000 0.926 656 A N 1.125 123.896 122.820 -0.082 0.000 2.317 656 A HA 0.474 4.794 4.320 -0.000 0.000 0.327 656 A C -0.551 176.989 177.584 -0.074 0.000 1.178 656 A CA -0.679 51.319 52.037 -0.066 0.000 0.817 656 A CB 0.495 19.463 19.000 -0.053 0.000 1.189 656 A HN 0.326 nan 8.150 nan 0.000 0.489 657 V N 4.211 124.092 119.914 -0.054 0.000 2.446 657 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 657 V C 0.259 176.320 176.094 -0.055 0.000 1.030 657 V CA -0.303 61.966 62.300 -0.051 0.000 1.033 657 V CB -0.012 31.792 31.823 -0.032 0.000 0.993 657 V HN 0.598 nan 8.190 nan 0.000 0.477 658 I N 5.966 126.487 120.570 -0.081 0.000 2.505 658 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 658 I C 0.778 176.875 176.117 -0.034 0.000 1.104 658 I CA 0.806 62.059 61.300 -0.077 0.000 1.387 658 I CB 0.551 38.468 38.000 -0.138 0.000 1.404 658 I HN 0.899 nan 8.210 nan 0.000 0.528 659 T N 1.614 116.156 114.554 -0.021 0.000 2.864 659 T HA 0.317 4.667 4.350 -0.000 0.000 0.289 659 T C 0.744 175.430 174.700 -0.025 0.000 1.082 659 T CA -0.699 61.387 62.100 -0.023 0.000 1.009 659 T CB 1.938 70.788 68.868 -0.030 0.000 1.234 659 T HN 0.530 nan 8.240 nan 0.000 0.526 660 D N -0.171 120.202 120.400 -0.045 0.000 2.378 660 D HA -0.044 4.595 4.640 -0.000 0.000 0.222 660 D C 1.101 177.352 176.300 -0.081 0.000 0.980 660 D CA 0.766 54.734 54.000 -0.053 0.000 0.907 660 D CB -0.100 40.659 40.800 -0.068 0.000 0.899 660 D HN 0.669 nan 8.370 nan 0.000 0.527 661 K N -0.362 119.980 120.400 -0.097 0.000 2.355 661 K HA 0.216 4.535 4.320 -0.000 0.000 0.198 661 K C -0.334 176.267 176.600 0.002 0.000 1.039 661 K CA 0.016 56.236 56.287 -0.111 0.000 1.075 661 K CB 1.966 34.293 32.500 -0.289 0.000 0.870 661 K HN -0.023 nan 8.250 nan 0.000 0.540 662 V N 2.701 122.619 119.914 0.007 0.000 2.538 662 V HA 0.357 4.476 4.120 -0.000 0.000 0.265 662 V C -0.992 175.126 176.094 0.041 0.000 0.977 662 V CA -0.608 61.715 62.300 0.038 0.000 0.852 662 V CB 0.866 32.712 31.823 0.038 0.000 1.058 662 V HN 0.079 nan 8.190 nan 0.000 0.462 663 I N 6.083 126.706 120.570 0.089 0.000 2.608 663 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 663 I C -2.433 173.886 176.117 0.336 0.000 1.049 663 I CA -2.176 59.223 61.300 0.165 0.000 1.063 663 I CB 3.322 41.437 38.000 0.192 0.000 1.248 663 I HN 0.315 nan 8.210 nan 0.000 0.424 664 P HA 0.291 nan 4.420 nan 0.000 0.276 664 P C -0.830 176.706 177.300 0.394 0.000 1.244 664 P CA -0.335 62.991 63.100 0.378 0.000 0.801 664 P CB 1.128 32.991 31.700 0.272 0.000 1.006 665 A N 1.288 124.181 122.820 0.121 0.000 2.272 665 A HA 0.434 4.754 4.320 -0.000 0.000 0.275 665 A C -0.072 177.409 177.584 -0.171 0.000 1.096 665 A CA -0.344 51.440 52.037 -0.422 0.000 0.822 665 A CB -0.130 18.352 19.000 -0.864 0.000 1.088 665 A HN 0.636 nan 8.150 nan 0.000 0.495 666 c N 1.014 119.478 118.600 -0.226 0.000 2.319 666 c HA 0.514 5.083 4.570 -0.000 0.000 0.335 666 c C 0.618 174.638 174.090 -0.117 0.000 1.274 666 c CA -0.704 55.559 56.329 -0.110 0.000 1.806 666 c CB -0.706 41.748 42.510 -0.093 0.000 2.329 666 c HN 0.685 nan 8.230 nan 0.000 0.524 667 L N 4.696 125.875 121.223 -0.072 0.000 2.472 667 L HA 0.344 4.684 4.340 -0.000 0.000 0.260 667 L C -1.626 175.196 176.870 -0.081 0.000 1.209 667 L CA -0.757 54.048 54.840 -0.059 0.000 0.817 667 L CB 0.393 42.435 42.059 -0.029 0.000 1.106 667 L HN 0.464 nan 8.230 nan 0.000 0.479 668 P HA 0.262 nan 4.420 nan 0.000 0.292 668 P C -1.305 175.955 177.300 -0.067 0.000 1.304 668 P CA -0.667 62.362 63.100 -0.118 0.000 0.848 668 P CB 1.170 32.807 31.700 -0.105 0.000 1.260 669 S N -0.272 115.378 115.700 -0.083 0.000 2.565 669 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 669 S C -2.335 172.309 174.600 0.073 0.000 1.326 669 S CA -1.138 57.063 58.200 0.002 0.000 1.045 669 S CB -0.984 62.234 63.200 0.030 0.000 0.918 669 S HN 0.315 nan 8.310 nan 0.000 0.505 670 P HA 0.112 nan 4.420 nan 0.000 0.264 670 P C -0.039 177.303 177.300 0.070 0.000 1.183 670 P CA 0.281 63.415 63.100 0.056 0.000 0.763 670 P CB -0.181 31.533 31.700 0.024 0.000 0.807 671 N N -1.521 117.214 118.700 0.059 0.000 2.713 671 N HA -0.293 4.447 4.740 -0.000 0.000 0.251 671 N C -0.350 175.196 175.510 0.060 0.000 1.117 671 N CA 0.198 53.270 53.050 0.037 0.000 0.770 671 N CB -1.846 36.639 38.487 -0.004 0.000 1.137 671 N HN 0.491 nan 8.380 nan 0.000 0.566 672 Y N 1.084 121.382 120.300 -0.004 0.000 2.497 672 Y HA 0.308 4.858 4.550 -0.000 0.000 0.334 672 Y C 0.191 176.089 175.900 -0.003 0.000 1.199 672 Y CA 0.021 58.117 58.100 -0.008 0.000 1.425 672 Y CB 0.722 39.176 38.460 -0.010 0.000 1.291 672 Y HN -0.130 nan 8.280 nan 0.000 0.562 673 V N 6.933 126.580 119.914 -0.445 0.000 2.487 673 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 673 V C -0.787 175.144 176.094 -0.272 0.000 1.028 673 V CA -1.124 61.042 62.300 -0.224 0.000 0.860 673 V CB 1.587 33.296 31.823 -0.191 0.000 0.991 673 V HN 0.584 nan 8.190 nan 0.000 0.427 674 V N 4.892 124.799 119.914 -0.013 0.000 2.470 674 V HA 0.404 4.524 4.120 -0.000 0.000 0.276 674 V C 1.035 177.114 176.094 -0.025 0.000 1.040 674 V CA -0.140 62.192 62.300 0.054 0.000 1.008 674 V CB 1.108 32.980 31.823 0.080 0.000 0.990 674 V HN 1.062 nan 8.190 nan 0.000 0.477 675 A N 4.110 126.916 122.820 -0.023 0.000 2.583 675 A HA 0.038 4.358 4.320 -0.000 0.000 0.231 675 A C 0.402 177.965 177.584 -0.036 0.000 1.065 675 A CA 0.109 52.123 52.037 -0.038 0.000 0.760 675 A CB -0.130 18.861 19.000 -0.015 0.000 1.001 675 A HN 0.990 nan 8.150 nan 0.000 0.509 676 D N -0.479 119.895 120.400 -0.043 0.000 2.372 676 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 676 D C 0.447 176.717 176.300 -0.049 0.000 1.121 676 D CA 0.327 54.296 54.000 -0.051 0.000 0.898 676 D CB 0.315 41.086 40.800 -0.048 0.000 1.202 676 D HN 0.532 nan 8.370 nan 0.000 0.428 677 R N 0.935 121.394 120.500 -0.068 0.000 3.423 677 R HA -0.126 4.214 4.340 -0.000 0.000 0.271 677 R C -0.796 175.471 176.300 -0.054 0.000 1.093 677 R CA 0.666 56.725 56.100 -0.069 0.000 0.730 677 R CB -2.752 27.517 30.300 -0.052 0.000 1.190 677 R HN 0.440 nan 8.270 nan 0.000 0.437 678 T N 0.946 115.468 114.554 -0.053 0.000 2.837 678 T HA 0.284 4.633 4.350 -0.000 0.000 0.285 678 T C 0.057 174.726 174.700 -0.053 0.000 0.984 678 T CA -0.737 61.348 62.100 -0.025 0.000 1.049 678 T CB 1.249 70.121 68.868 0.006 0.000 0.947 678 T HN -0.009 nan 8.240 nan 0.000 0.472 679 E N 2.270 122.450 120.200 -0.033 0.000 2.129 679 E HA 0.307 4.657 4.350 -0.000 0.000 0.283 679 E C -0.530 176.036 176.600 -0.058 0.000 1.080 679 E CA -0.076 56.269 56.400 -0.092 0.000 0.867 679 E CB 0.380 30.034 29.700 -0.077 0.000 1.056 679 E HN 0.586 nan 8.360 nan 0.000 0.404 680 c N 3.045 121.548 118.600 -0.162 0.000 2.913 680 c HA 0.657 5.227 4.570 -0.000 0.000 0.322 680 c C -0.522 173.432 174.090 -0.226 0.000 1.292 680 c CA -0.818 55.502 56.329 -0.016 0.000 1.649 680 c CB 0.763 43.268 42.510 -0.008 0.000 2.139 680 c HN 0.565 nan 8.230 nan 0.000 0.475 681 F N 1.883 121.802 119.950 -0.051 0.000 2.561 681 F HA 0.815 5.342 4.527 -0.000 0.000 0.321 681 F C 0.076 175.711 175.800 -0.275 0.000 1.065 681 F CA -1.219 56.681 58.000 -0.166 0.000 0.934 681 F CB 0.918 39.761 39.000 -0.260 0.000 1.215 681 F HN 0.223 nan 8.300 nan 0.000 0.471 682 I N 0.231 120.748 120.570 -0.089 0.000 2.689 682 I HA 0.732 4.902 4.170 -0.000 0.000 0.299 682 I C -0.460 175.498 176.117 -0.266 0.000 1.059 682 I CA -0.802 60.412 61.300 -0.143 0.000 1.055 682 I CB 1.306 39.290 38.000 -0.028 0.000 1.243 682 I HN 0.639 nan 8.210 nan 0.000 0.425 683 T N 0.227 114.594 114.554 -0.312 0.000 2.903 683 T HA 0.957 5.307 4.350 -0.000 0.000 0.299 683 T C -0.212 174.305 174.700 -0.306 0.000 1.093 683 T CA -0.599 61.252 62.100 -0.417 0.000 1.002 683 T CB 2.541 71.015 68.868 -0.656 0.000 1.127 683 T HN 1.414 nan 8.240 nan 0.000 0.488 684 G N -0.411 108.144 108.800 -0.408 0.000 2.320 684 G HA2 0.437 4.397 3.960 -0.000 0.000 0.296 684 G HA3 0.437 4.397 3.960 -0.000 0.000 0.296 684 G C -1.766 172.855 174.900 -0.465 0.000 1.306 684 G CA -0.765 44.130 45.100 -0.341 0.000 0.836 684 G HN 0.659 nan 8.290 nan 0.000 0.517 685 W N 1.050 122.313 121.300 -0.062 0.000 2.075 685 W HA 0.432 5.092 4.660 -0.000 0.000 0.332 685 W C 0.789 177.144 176.519 -0.274 0.000 0.905 685 W CA -0.340 56.877 57.345 -0.213 0.000 2.126 685 W CB 0.927 30.163 29.460 -0.373 0.000 1.143 685 W HN 0.864 nan 8.180 nan 0.000 0.542 686 G N 0.882 109.699 108.800 0.029 0.000 2.535 686 G HA2 0.157 4.116 3.960 -0.000 0.000 0.282 686 G HA3 0.157 4.116 3.960 -0.000 0.000 0.282 686 G C -0.221 174.691 174.900 0.020 0.000 1.350 686 G CA -0.265 44.856 45.100 0.035 0.000 1.039 686 G HN -0.034 nan 8.290 nan 0.000 0.509 687 E N -1.330 118.890 120.200 0.035 0.000 2.708 687 E HA -0.028 4.322 4.350 -0.000 0.000 0.260 687 E C 1.095 177.704 176.600 0.015 0.000 0.937 687 E CA 0.906 57.321 56.400 0.026 0.000 0.953 687 E CB 0.610 30.331 29.700 0.035 0.000 0.915 687 E HN 0.286 nan 8.360 nan 0.000 0.487 688 T N 3.505 118.063 114.554 0.007 0.000 3.040 688 T HA 0.003 4.353 4.350 -0.000 0.000 0.252 688 T C -0.156 174.552 174.700 0.014 0.000 1.064 688 T CA 0.634 62.735 62.100 0.003 0.000 1.110 688 T CB -0.108 68.751 68.868 -0.016 0.000 0.921 688 T HN 0.682 nan 8.240 nan 0.000 0.480 689 Q N -0.110 119.699 119.800 0.015 0.000 2.454 689 Q HA -0.219 4.121 4.340 -0.000 0.000 0.341 689 Q C 0.833 176.845 176.000 0.022 0.000 1.437 689 Q CA 0.272 56.087 55.803 0.019 0.000 0.935 689 Q CB -1.544 27.207 28.738 0.022 0.000 1.164 689 Q HN 0.744 nan 8.270 nan 0.000 0.373 690 G N -0.506 108.305 108.800 0.018 0.000 2.249 690 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 690 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 690 G C 0.388 175.312 174.900 0.040 0.000 0.979 690 G CA 0.984 46.098 45.100 0.024 0.000 0.644 690 G HN 0.526 nan 8.290 nan 0.000 0.546 691 T N 0.325 114.904 114.554 0.042 0.000 2.802 691 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 691 T C 0.260 175.018 174.700 0.098 0.000 1.053 691 T CA 0.120 62.265 62.100 0.076 0.000 1.058 691 T CB 0.966 69.874 68.868 0.067 0.000 0.988 691 T HN 0.547 nan 8.240 nan 0.000 0.539 692 F N 1.356 121.308 119.950 0.004 0.000 2.506 692 F HA 0.459 4.985 4.527 -0.000 0.000 0.371 692 F C 1.060 176.865 175.800 0.008 0.000 1.078 692 F CA 0.640 58.644 58.000 0.007 0.000 1.195 692 F CB -0.235 38.770 39.000 0.007 0.000 1.099 692 F HN 0.715 nan 8.300 nan 0.000 0.548 693 G N 3.765 112.075 108.800 -0.816 0.000 2.276 693 G HA2 0.080 4.040 3.960 -0.000 0.000 0.177 693 G HA3 0.080 4.040 3.960 -0.000 0.000 0.177 693 G C 0.002 174.713 174.900 -0.316 0.000 1.017 693 G CA -0.392 44.316 45.100 -0.653 0.000 0.750 693 G HN 1.196 nan 8.290 nan 0.000 0.506 694 A N 0.430 123.104 122.820 -0.244 0.000 2.540 694 A HA 0.560 4.879 4.320 -0.000 0.000 0.264 694 A C 1.893 179.408 177.584 -0.116 0.000 1.080 694 A CA 2.088 54.048 52.037 -0.129 0.000 0.776 694 A CB -0.436 18.506 19.000 -0.096 0.000 1.011 694 A HN 2.343 nan 8.150 nan 0.000 0.514 695 G N 1.349 110.112 108.800 -0.062 0.000 2.195 695 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.224 695 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.224 695 G C -0.006 174.878 174.900 -0.027 0.000 0.990 695 G CA 0.168 45.230 45.100 -0.063 0.000 0.639 695 G HN 0.803 nan 8.290 nan 0.000 0.514 696 L N -0.195 121.039 121.223 0.019 0.000 2.279 696 L HA 0.750 5.090 4.340 -0.000 0.000 0.262 696 L C 0.272 177.245 176.870 0.171 0.000 1.019 696 L CA -1.377 53.467 54.840 0.006 0.000 0.823 696 L CB 1.566 43.492 42.059 -0.221 0.000 1.358 696 L HN 0.078 nan 8.230 nan 0.000 0.432 697 L N 1.929 123.163 121.223 0.018 0.000 2.433 697 L HA 0.182 4.522 4.340 -0.000 0.000 0.275 697 L C -0.054 176.679 176.870 -0.229 0.000 1.128 697 L CA 0.521 55.112 54.840 -0.416 0.000 0.875 697 L CB 0.066 42.001 42.059 -0.207 0.000 1.171 697 L HN 0.396 nan 8.230 nan 0.000 0.463 698 K N 3.531 123.755 120.400 -0.293 0.000 2.098 698 K HA 0.465 4.784 4.320 -0.000 0.000 0.258 698 K C -0.802 175.720 176.600 -0.129 0.000 0.973 698 K CA -0.586 55.629 56.287 -0.121 0.000 0.898 698 K CB 1.007 33.456 32.500 -0.085 0.000 1.057 698 K HN 0.761 nan 8.250 nan 0.000 0.447 699 E N 0.907 121.096 120.200 -0.017 0.000 2.293 699 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 699 E C -1.820 174.805 176.600 0.041 0.000 0.879 699 E CA -1.231 55.158 56.400 -0.018 0.000 0.756 699 E CB 2.001 31.828 29.700 0.210 0.000 1.208 699 E HN 0.468 nan 8.360 nan 0.000 0.428 700 A N 3.416 126.247 122.820 0.018 0.000 2.402 700 A HA 0.277 4.597 4.320 -0.000 0.000 0.291 700 A C -1.113 176.462 177.584 -0.016 0.000 1.051 700 A CA -0.721 51.335 52.037 0.031 0.000 0.716 700 A CB 1.710 20.719 19.000 0.015 0.000 1.223 700 A HN 0.664 nan 8.150 nan 0.000 0.425 701 Q N 3.464 123.220 119.800 -0.073 0.000 2.389 701 Q HA 0.546 4.886 4.340 -0.000 0.000 0.244 701 Q C -1.317 174.571 176.000 -0.187 0.000 1.056 701 Q CA -0.106 55.476 55.803 -0.368 0.000 0.908 701 Q CB 0.225 28.651 28.738 -0.520 0.000 1.273 701 Q HN 0.736 nan 8.270 nan 0.000 0.471 702 L N 5.740 126.808 121.223 -0.259 0.000 2.322 702 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 702 L C -2.250 174.415 176.870 -0.341 0.000 1.012 702 L CA -2.420 52.233 54.840 -0.311 0.000 0.815 702 L CB 1.754 43.680 42.059 -0.223 0.000 1.295 702 L HN 0.572 nan 8.230 nan 0.000 0.438 703 P HA 0.255 nan 4.420 nan 0.000 0.290 703 P C -0.894 176.268 177.300 -0.229 0.000 1.283 703 P CA -0.531 62.406 63.100 -0.272 0.000 0.869 703 P CB 2.363 33.894 31.700 -0.282 0.000 1.100 704 V N 3.648 123.460 119.914 -0.170 0.000 2.607 704 V HA 0.280 4.399 4.120 -0.000 0.000 0.289 704 V C 0.376 176.383 176.094 -0.144 0.000 1.053 704 V CA -0.536 61.673 62.300 -0.151 0.000 0.996 704 V CB 0.618 32.374 31.823 -0.112 0.000 0.995 704 V HN 0.365 nan 8.190 nan 0.000 0.476 705 I N 4.675 125.154 120.570 -0.152 0.000 2.362 705 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 705 I C 0.307 176.344 176.117 -0.133 0.000 0.994 705 I CA -0.474 60.723 61.300 -0.172 0.000 1.158 705 I CB 1.448 39.297 38.000 -0.252 0.000 1.315 705 I HN 0.529 nan 8.210 nan 0.000 0.451 706 E N 6.071 126.206 120.200 -0.107 0.000 2.480 706 E HA -0.048 4.301 4.350 -0.000 0.000 0.258 706 E C 0.651 177.213 176.600 -0.064 0.000 0.984 706 E CA 0.395 56.754 56.400 -0.069 0.000 0.930 706 E CB 0.571 30.241 29.700 -0.050 0.000 0.936 706 E HN 0.579 nan 8.360 nan 0.000 0.466 707 N N 3.542 122.219 118.700 -0.038 0.000 2.137 707 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 707 N C 1.253 176.769 175.510 0.010 0.000 1.017 707 N CA 0.902 53.944 53.050 -0.014 0.000 0.859 707 N CB 0.053 38.544 38.487 0.008 0.000 1.002 707 N HN 0.225 nan 8.380 nan 0.000 0.428 708 K N 1.374 121.782 120.400 0.013 0.000 1.987 708 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 708 K C 2.127 178.765 176.600 0.064 0.000 1.051 708 K CA 0.991 57.300 56.287 0.037 0.000 0.942 708 K CB -0.895 31.622 32.500 0.028 0.000 0.722 708 K HN -0.031 nan 8.250 nan 0.000 0.444 709 V N 0.201 120.141 119.914 0.044 0.000 2.255 709 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 709 V C 2.593 178.722 176.094 0.059 0.000 1.051 709 V CA 2.034 64.383 62.300 0.083 0.000 1.018 709 V CB -0.929 30.882 31.823 -0.021 0.000 0.641 709 V HN 0.496 nan 8.190 nan 0.000 0.445 710 c N 0.891 119.431 118.600 -0.099 0.000 2.396 710 c HA -0.229 4.341 4.570 -0.000 0.000 0.277 710 c C 2.491 176.635 174.090 0.090 0.000 1.231 710 c CA 2.029 58.281 56.329 -0.128 0.000 1.775 710 c CB -1.795 40.643 42.510 -0.120 0.000 2.036 710 c HN 0.694 nan 8.230 nan 0.000 0.484 711 N N -0.424 118.347 118.700 0.119 0.000 2.461 711 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 711 N C 0.190 175.812 175.510 0.187 0.000 1.134 711 N CA -0.001 53.137 53.050 0.147 0.000 0.878 711 N CB 0.045 38.598 38.487 0.110 0.000 0.972 711 N HN 0.523 nan 8.380 nan 0.000 0.456 712 R N 0.244 120.910 120.500 0.276 0.000 2.698 712 R HA -0.105 4.235 4.340 -0.000 0.000 0.266 712 R C 0.672 177.074 176.300 0.170 0.000 1.026 712 R CA -0.004 56.234 56.100 0.231 0.000 1.102 712 R CB 0.188 30.646 30.300 0.263 0.000 0.978 712 R HN 0.290 nan 8.270 nan 0.000 0.436 713 Y N 2.736 123.048 120.300 0.021 0.000 2.139 713 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 713 Y C 2.256 178.129 175.900 -0.046 0.000 1.179 713 Y CA 2.398 60.497 58.100 -0.002 0.000 1.161 713 Y CB 0.099 38.548 38.460 -0.019 0.000 0.970 713 Y HN 0.664 nan 8.280 nan 0.000 0.511 714 E N -0.989 119.202 120.200 -0.016 0.000 2.347 714 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 714 E C 0.996 177.435 176.600 -0.268 0.000 1.008 714 E CA 0.713 56.992 56.400 -0.202 0.000 0.852 714 E CB -0.671 28.815 29.700 -0.356 0.000 0.783 714 E HN 0.426 nan 8.360 nan 0.000 0.505 715 F N 0.885 120.835 119.950 0.000 0.000 2.506 715 F HA 0.264 4.791 4.527 -0.000 0.000 0.215 715 F C 2.231 178.014 175.800 -0.030 0.000 1.168 715 F CA 0.004 57.999 58.000 -0.009 0.000 0.942 715 F CB -0.618 38.386 39.000 0.007 0.000 1.083 715 F HN -0.191 nan 8.300 nan 0.000 0.661 716 L N -0.379 120.987 121.223 0.238 0.000 2.616 716 L HA 0.192 4.531 4.340 -0.000 0.000 0.229 716 L C -0.296 176.628 176.870 0.090 0.000 1.110 716 L CA 0.067 54.991 54.840 0.140 0.000 0.884 716 L CB -0.464 41.689 42.059 0.155 0.000 1.115 716 L HN 0.463 nan 8.230 nan 0.000 0.481 717 N N 1.763 120.507 118.700 0.074 0.000 2.608 717 N HA -0.178 4.562 4.740 -0.000 0.000 0.273 717 N C 0.849 176.406 175.510 0.079 0.000 1.133 717 N CA 0.813 53.891 53.050 0.046 0.000 0.726 717 N CB -0.885 37.542 38.487 -0.099 0.000 0.890 717 N HN 0.517 nan 8.380 nan 0.000 0.548 718 G N 0.988 109.850 108.800 0.104 0.000 2.361 718 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.294 718 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.294 718 G C 1.013 175.974 174.900 0.101 0.000 1.004 718 G CA 0.871 46.029 45.100 0.096 0.000 0.870 718 G HN 0.735 nan 8.290 nan 0.000 0.510 719 R N -1.469 119.119 120.500 0.146 0.000 2.206 719 R HA 0.207 4.547 4.340 -0.000 0.000 0.198 719 R C 1.177 177.645 176.300 0.281 0.000 0.986 719 R CA 0.332 56.542 56.100 0.183 0.000 1.029 719 R CB 0.438 30.903 30.300 0.274 0.000 0.966 719 R HN 0.318 nan 8.270 nan 0.000 0.487 720 V N 3.448 123.522 119.914 0.267 0.000 2.479 720 V HA -0.006 4.113 4.120 -0.000 0.000 0.281 720 V C 0.372 176.566 176.094 0.167 0.000 1.031 720 V CA 0.183 62.628 62.300 0.241 0.000 1.038 720 V CB 1.001 32.899 31.823 0.124 0.000 0.981 720 V HN 0.207 nan 8.190 nan 0.000 0.478 721 Q N 3.069 122.977 119.800 0.180 0.000 2.318 721 Q HA 0.238 4.578 4.340 -0.000 0.000 0.222 721 Q C 1.481 177.545 176.000 0.107 0.000 1.003 721 Q CA 0.107 55.986 55.803 0.127 0.000 0.936 721 Q CB 0.656 29.474 28.738 0.134 0.000 1.204 721 Q HN 0.839 nan 8.270 nan 0.000 0.524 722 S N -0.573 115.175 115.700 0.080 0.000 2.428 722 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 722 S C 1.708 176.359 174.600 0.086 0.000 1.014 722 S CA 1.423 59.660 58.200 0.063 0.000 0.957 722 S CB -0.587 62.634 63.200 0.036 0.000 0.784 722 S HN 0.802 nan 8.310 nan 0.000 0.499 723 T N -0.080 114.548 114.554 0.123 0.000 3.163 723 T HA 0.119 4.469 4.350 -0.000 0.000 0.260 723 T C 0.272 175.107 174.700 0.225 0.000 1.156 723 T CA 0.110 62.334 62.100 0.207 0.000 1.072 723 T CB -0.403 68.646 68.868 0.301 0.000 0.937 723 T HN 0.593 nan 8.240 nan 0.000 0.528 724 E N 0.748 121.045 120.200 0.160 0.000 2.281 724 E HA 0.744 5.094 4.350 -0.000 0.000 0.262 724 E C -0.425 176.229 176.600 0.089 0.000 0.933 724 E CA -1.242 55.239 56.400 0.135 0.000 0.809 724 E CB 2.167 31.953 29.700 0.144 0.000 1.242 724 E HN 0.390 nan 8.360 nan 0.000 0.418 725 L N -2.303 118.963 121.223 0.072 0.000 2.250 725 L HA 0.879 5.219 4.340 -0.000 0.000 0.252 725 L C -1.170 175.711 176.870 0.018 0.000 1.054 725 L CA -0.909 53.948 54.840 0.029 0.000 0.856 725 L CB 1.899 43.964 42.059 0.011 0.000 1.443 725 L HN 0.584 nan 8.230 nan 0.000 0.427 726 c N 0.744 119.325 118.600 -0.032 0.000 2.634 726 c HA 0.992 5.562 4.570 -0.000 0.000 0.313 726 c C -0.023 174.021 174.090 -0.077 0.000 1.198 726 c CA -0.061 56.238 56.329 -0.049 0.000 1.605 726 c CB 1.323 43.761 42.510 -0.119 0.000 2.196 726 c HN 1.036 nan 8.230 nan 0.000 0.486 727 A N 1.865 124.670 122.820 -0.026 0.000 2.540 727 A HA 0.967 5.286 4.320 -0.000 0.000 0.297 727 A C -0.544 177.003 177.584 -0.062 0.000 1.056 727 A CA 0.359 52.329 52.037 -0.112 0.000 0.700 727 A CB 1.249 20.096 19.000 -0.255 0.000 1.280 727 A HN 1.955 nan 8.150 nan 0.000 0.398 728 G N 0.699 109.410 108.800 -0.148 0.000 2.313 728 G HA2 0.484 4.444 3.960 -0.000 0.000 0.296 728 G HA3 0.484 4.444 3.960 -0.000 0.000 0.296 728 G C -1.760 173.013 174.900 -0.211 0.000 1.356 728 G CA -0.905 44.129 45.100 -0.111 0.000 0.833 728 G HN 0.871 nan 8.290 nan 0.000 0.552 729 H N 0.665 119.712 119.070 -0.038 0.000 2.467 729 H HA 0.375 4.931 4.556 -0.000 0.000 0.326 729 H C 1.187 176.510 175.328 -0.008 0.000 1.094 729 H CA -0.345 55.685 56.048 -0.029 0.000 1.253 729 H CB 2.128 31.878 29.762 -0.020 0.000 1.439 729 H HN 0.282 nan 8.280 nan 0.000 0.479 730 L N 1.990 123.267 121.223 0.091 0.000 2.083 730 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 730 L C 2.528 179.473 176.870 0.124 0.000 1.083 730 L CA 1.264 56.169 54.840 0.108 0.000 0.752 730 L CB -0.301 41.830 42.059 0.121 0.000 0.899 730 L HN 0.655 nan 8.230 nan 0.000 0.433 731 A N -0.317 122.574 122.820 0.118 0.000 2.019 731 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 731 A C 1.403 179.028 177.584 0.069 0.000 1.164 731 A CA 1.181 53.268 52.037 0.083 0.000 0.644 731 A CB -0.693 18.343 19.000 0.060 0.000 0.805 731 A HN 0.534 nan 8.150 nan 0.000 0.449 732 G N -3.562 105.292 108.800 0.090 0.000 2.698 732 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 732 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 732 G C 0.984 175.895 174.900 0.019 0.000 1.345 732 G CA 0.525 45.663 45.100 0.065 0.000 0.871 732 G HN 2.137 nan 8.290 nan 0.000 0.540 733 G N -2.753 106.054 108.800 0.011 0.000 2.956 733 G HA2 0.063 4.023 3.960 -0.000 0.000 0.210 733 G HA3 0.063 4.023 3.960 -0.000 0.000 0.210 733 G C 0.561 175.452 174.900 -0.016 0.000 1.316 733 G CA 1.127 46.217 45.100 -0.017 0.000 0.819 733 G HN 2.170 nan 8.290 nan 0.000 0.544 734 T N 1.720 116.259 114.554 -0.024 0.000 2.791 734 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 734 T C -1.014 173.732 174.700 0.077 0.000 0.999 734 T CA 0.292 62.398 62.100 0.009 0.000 0.952 734 T CB 2.023 70.871 68.868 -0.033 0.000 0.938 734 T HN 0.559 nan 8.240 nan 0.000 0.444 735 D N 1.033 121.468 120.400 0.058 0.000 2.626 735 D HA 0.524 5.164 4.640 -0.000 0.000 0.278 735 D C -0.648 175.682 176.300 0.049 0.000 1.211 735 D CA -0.433 53.605 54.000 0.063 0.000 0.903 735 D CB 1.700 42.529 40.800 0.048 0.000 1.408 735 D HN 0.447 nan 8.370 nan 0.000 0.454 736 S N -0.419 115.312 115.700 0.052 0.000 2.616 736 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 736 S C -0.192 174.420 174.600 0.019 0.000 1.234 736 S CA -0.601 57.623 58.200 0.039 0.000 1.028 736 S CB 1.214 64.449 63.200 0.058 0.000 0.988 736 S HN 0.602 nan 8.310 nan 0.000 0.522 737 c N 0.938 119.555 118.600 0.028 0.000 3.336 737 c HA 0.529 5.099 4.570 -0.000 0.000 0.352 737 c C -0.871 173.255 174.090 0.061 0.000 1.567 737 c CA -0.486 55.865 56.329 0.036 0.000 1.328 737 c CB 1.626 44.156 42.510 0.034 0.000 1.922 737 c HN 0.950 nan 8.230 nan 0.000 0.439 738 Q N 0.491 120.334 119.800 0.071 0.000 2.247 738 Q HA 0.390 4.730 4.340 -0.000 0.000 0.288 738 Q C 0.846 176.923 176.000 0.128 0.000 1.079 738 Q CA 1.652 57.518 55.803 0.106 0.000 0.932 738 Q CB 0.309 29.105 28.738 0.097 0.000 1.133 738 Q HN 1.494 nan 8.270 nan 0.000 0.377 739 G N 3.794 112.707 108.800 0.188 0.000 2.192 739 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 739 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 739 G C 0.406 175.460 174.900 0.257 0.000 0.999 739 G CA 0.195 45.442 45.100 0.245 0.000 0.659 739 G HN 0.614 nan 8.290 nan 0.000 0.503 740 D N 0.501 121.006 120.400 0.174 0.000 2.392 740 D HA 0.504 5.143 4.640 -0.000 0.000 0.206 740 D C 1.621 177.999 176.300 0.129 0.000 1.046 740 D CA 0.671 54.750 54.000 0.133 0.000 0.865 740 D CB 0.405 41.246 40.800 0.069 0.000 0.969 740 D HN 0.751 nan 8.370 nan 0.000 0.509 741 A N 0.287 123.199 122.820 0.153 0.000 2.566 741 A HA 0.405 4.725 4.320 -0.000 0.000 0.245 741 A C 1.618 179.236 177.584 0.058 0.000 1.056 741 A CA 1.035 53.150 52.037 0.129 0.000 0.757 741 A CB -0.354 18.806 19.000 0.266 0.000 0.979 741 A HN 0.436 nan 8.150 nan 0.000 0.508 742 G N 1.855 110.667 108.800 0.021 0.000 2.313 742 G HA2 0.014 3.974 3.960 -0.000 0.000 0.215 742 G HA3 0.014 3.974 3.960 -0.000 0.000 0.215 742 G C 1.135 176.064 174.900 0.048 0.000 1.023 742 G CA 0.310 45.412 45.100 0.003 0.000 0.626 742 G HN 2.084 nan 8.290 nan 0.000 0.503 743 G N 1.517 110.360 108.800 0.071 0.000 2.771 743 G HA2 0.445 4.405 3.960 -0.000 0.000 0.242 743 G HA3 0.445 4.405 3.960 -0.000 0.000 0.242 743 G C -1.795 173.156 174.900 0.084 0.000 1.233 743 G CA 0.403 45.550 45.100 0.077 0.000 0.858 743 G HN 0.471 nan 8.290 nan 0.000 0.591 744 P HA 0.283 nan 4.420 nan 0.000 0.279 744 P C -0.779 176.526 177.300 0.009 0.000 1.252 744 P CA -0.706 62.424 63.100 0.049 0.000 0.811 744 P CB 1.415 33.163 31.700 0.080 0.000 1.035 745 L N 3.300 124.505 121.223 -0.030 0.000 2.401 745 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 745 L C -1.298 175.530 176.870 -0.070 0.000 1.004 745 L CA -0.632 54.133 54.840 -0.125 0.000 0.881 745 L CB 0.627 42.501 42.059 -0.308 0.000 1.219 745 L HN 0.051 nan 8.230 nan 0.000 0.441 746 V N 3.971 123.884 119.914 -0.003 0.000 2.547 746 V HA 0.545 4.664 4.120 -0.000 0.000 0.299 746 V C -0.325 175.923 176.094 0.257 0.000 1.040 746 V CA -0.371 61.980 62.300 0.086 0.000 0.913 746 V CB 2.057 33.933 31.823 0.088 0.000 0.992 746 V HN 0.858 nan 8.190 nan 0.000 0.449 747 c N 4.700 123.445 118.600 0.241 0.000 2.364 747 c HA 0.440 5.010 4.570 -0.000 0.000 0.324 747 c C -0.208 174.044 174.090 0.271 0.000 1.234 747 c CA -1.063 55.436 56.329 0.283 0.000 1.417 747 c CB 0.606 43.188 42.510 0.119 0.000 2.101 747 c HN 0.763 nan 8.230 nan 0.000 0.466 748 F N 4.070 124.121 119.950 0.168 0.000 2.471 748 F HA 0.263 4.790 4.527 -0.000 0.000 0.365 748 F C 0.967 176.689 175.800 -0.130 0.000 1.095 748 F CA 0.590 58.462 58.000 -0.213 0.000 1.174 748 F CB 0.469 39.201 39.000 -0.447 0.000 1.105 748 F HN 0.636 nan 8.300 nan 0.000 0.535 749 E N 4.972 124.704 120.200 -0.780 0.000 3.122 749 E HA 0.090 4.440 4.350 -0.000 0.000 0.367 749 E C 1.600 177.709 176.600 -0.819 0.000 0.496 749 E CA 0.453 56.493 56.400 -0.600 0.000 1.980 749 E CB -0.209 29.247 29.700 -0.406 0.000 2.034 749 E HN 0.600 nan 8.360 nan 0.000 0.508 750 K N 0.146 120.174 120.400 -0.620 0.000 2.067 750 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 750 K C 0.667 176.992 176.600 -0.458 0.000 1.048 750 K CA 1.593 57.621 56.287 -0.431 0.000 0.954 750 K CB 0.219 32.580 32.500 -0.230 0.000 0.737 750 K HN 0.269 nan 8.250 nan 0.000 0.444 751 D N -0.846 119.253 120.400 -0.502 0.000 2.475 751 D HA -0.006 4.634 4.640 -0.000 0.000 0.306 751 D C -0.333 175.962 176.300 -0.009 0.000 1.304 751 D CA -0.183 53.757 54.000 -0.099 0.000 0.862 751 D CB -0.037 40.766 40.800 0.005 0.000 1.306 751 D HN 0.140 nan 8.370 nan 0.000 0.494 752 K N -0.734 119.459 120.400 -0.345 0.000 2.433 752 K HA 0.612 4.931 4.320 -0.000 0.000 0.252 752 K C -1.454 175.026 176.600 -0.201 0.000 1.015 752 K CA -0.961 55.280 56.287 -0.077 0.000 0.860 752 K CB 1.458 33.939 32.500 -0.032 0.000 1.359 752 K HN -0.205 nan 8.250 nan 0.000 0.452 753 Y N 0.712 121.096 120.300 0.140 0.000 2.334 753 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 753 Y C -0.622 175.191 175.900 -0.144 0.000 0.960 753 Y CA -0.909 57.257 58.100 0.111 0.000 1.164 753 Y CB 1.130 39.768 38.460 0.296 0.000 1.155 753 Y HN 0.368 nan 8.280 nan 0.000 0.478 754 I N 4.485 125.049 120.570 -0.010 0.000 2.353 754 I HA 0.145 4.314 4.170 -0.000 0.000 0.293 754 I C -0.393 175.655 176.117 -0.114 0.000 0.992 754 I CA -0.652 60.579 61.300 -0.115 0.000 1.268 754 I CB 0.982 38.890 38.000 -0.153 0.000 1.387 754 I HN 0.422 nan 8.210 nan 0.000 0.478 755 L N 7.070 128.183 121.223 -0.183 0.000 2.477 755 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 755 L C 0.812 177.637 176.870 -0.074 0.000 1.157 755 L CA 1.063 55.809 54.840 -0.157 0.000 0.889 755 L CB 0.033 41.989 42.059 -0.171 0.000 1.158 755 L HN 0.634 nan 8.230 nan 0.000 0.473 756 Q N 4.017 123.790 119.800 -0.046 0.000 2.288 756 Q HA 0.389 4.728 4.340 -0.000 0.000 0.256 756 Q C 0.364 176.365 176.000 0.003 0.000 0.835 756 Q CA 0.572 56.368 55.803 -0.012 0.000 0.958 756 Q CB 1.498 30.231 28.738 -0.008 0.000 1.125 756 Q HN 0.832 nan 8.270 nan 0.000 0.513 757 G N -0.140 108.649 108.800 -0.019 0.000 2.694 757 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 757 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 757 G C -1.478 173.473 174.900 0.085 0.000 1.386 757 G CA -0.346 44.772 45.100 0.030 0.000 0.872 757 G HN -0.095 nan 8.290 nan 0.000 0.475 758 V N 1.092 121.097 119.914 0.152 0.000 2.340 758 V HA 0.264 4.384 4.120 -0.000 0.000 0.277 758 V C 0.430 176.624 176.094 0.166 0.000 1.017 758 V CA -0.680 61.696 62.300 0.127 0.000 0.820 758 V CB 0.925 32.766 31.823 0.030 0.000 1.028 758 V HN 0.842 nan 8.190 nan 0.000 0.436 759 T N 3.004 117.714 114.554 0.261 0.000 2.341 759 T HA -0.107 4.242 4.350 -0.000 0.000 0.216 759 T C 1.189 175.844 174.700 -0.075 0.000 1.109 759 T CA 1.501 63.586 62.100 -0.025 0.000 1.555 759 T CB 0.202 69.115 68.868 0.075 0.000 1.075 759 T HN 0.818 nan 8.240 nan 0.000 0.466 760 S N 3.676 119.268 115.700 -0.179 0.000 2.655 760 S HA 0.404 4.873 4.470 -0.000 0.000 0.231 760 S C -0.018 174.731 174.600 0.249 0.000 1.044 760 S CA -0.197 58.076 58.200 0.121 0.000 0.910 760 S CB 0.373 63.702 63.200 0.215 0.000 0.833 760 S HN 0.872 nan 8.310 nan 0.000 0.581 761 W N -0.695 120.513 121.300 -0.153 0.000 2.895 761 W HA 0.589 5.249 4.660 -0.001 0.000 0.377 761 W C -0.665 175.763 176.519 -0.152 0.000 1.191 761 W CA -0.495 56.777 57.345 -0.122 0.000 1.179 761 W CB 0.268 29.677 29.460 -0.085 0.000 1.469 761 W HN 0.461 nan 8.180 nan 0.000 0.577 762 G N 0.208 109.117 108.800 0.181 0.000 2.489 762 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 762 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 762 G C -2.405 172.633 174.900 0.231 0.000 1.487 762 G CA -1.204 43.901 45.100 0.008 0.000 0.795 762 G HN 0.614 nan 8.290 nan 0.000 0.513 763 L N 1.774 123.104 121.223 0.178 0.000 2.270 763 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 763 L C 1.079 177.996 176.870 0.078 0.000 1.059 763 L CA 0.179 55.106 54.840 0.145 0.000 0.839 763 L CB 0.398 42.540 42.059 0.138 0.000 1.221 763 L HN 1.526 nan 8.230 nan 0.000 0.431 764 G N 2.237 111.075 108.800 0.064 0.000 2.846 764 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.660 764 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.660 764 G C -0.525 174.396 174.900 0.035 0.000 1.464 764 G CA -0.629 44.498 45.100 0.044 0.000 0.891 764 G HN 0.711 nan 8.290 nan 0.000 0.552 765 c N 0.514 119.133 118.600 0.031 0.000 2.379 765 c HA 0.887 5.457 4.570 -0.000 0.000 0.323 765 c C 1.388 175.496 174.090 0.030 0.000 1.262 765 c CA 0.666 57.011 56.329 0.028 0.000 1.581 765 c CB 0.382 42.908 42.510 0.027 0.000 2.221 765 c HN 2.728 nan 8.230 nan 0.000 0.497 766 A N 1.897 124.737 122.820 0.034 0.000 2.979 766 A HA -0.219 4.101 4.320 -0.000 0.000 0.260 766 A C 0.402 178.009 177.584 0.039 0.000 1.282 766 A CA 1.051 53.110 52.037 0.037 0.000 0.971 766 A CB -1.759 17.258 19.000 0.028 0.000 1.124 766 A HN 0.915 nan 8.150 nan 0.000 0.826 767 R N -0.100 120.425 120.500 0.041 0.000 2.390 767 R HA 0.460 4.800 4.340 -0.000 0.000 0.291 767 R C -2.477 173.859 176.300 0.060 0.000 1.070 767 R CA -1.703 54.424 56.100 0.045 0.000 1.014 767 R CB 0.378 30.704 30.300 0.043 0.000 1.007 767 R HN 0.230 nan 8.270 nan 0.000 0.466 768 P HA -0.052 nan 4.420 nan 0.000 0.270 768 P C -0.757 176.619 177.300 0.127 0.000 1.223 768 P CA -0.035 63.120 63.100 0.091 0.000 0.785 768 P CB 0.300 32.046 31.700 0.076 0.000 0.923 769 N N -0.503 118.319 118.700 0.202 0.000 2.701 769 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 769 N C -0.578 175.120 175.510 0.314 0.000 1.046 769 N CA 0.617 53.901 53.050 0.389 0.000 0.733 769 N CB -0.907 37.734 38.487 0.256 0.000 0.973 769 N HN 0.445 nan 8.380 nan 0.000 0.541 770 K N -0.742 119.755 120.400 0.161 0.000 3.088 770 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 770 K C -2.656 173.961 176.600 0.027 0.000 1.176 770 K CA -0.875 55.470 56.287 0.096 0.000 0.907 770 K CB 1.891 34.438 32.500 0.079 0.000 1.139 770 K HN 0.061 nan 8.250 nan 0.000 0.597 771 P HA 0.135 nan 4.420 nan 0.000 0.277 771 P C 0.374 177.607 177.300 -0.112 0.000 1.271 771 P CA -0.093 62.971 63.100 -0.060 0.000 0.795 771 P CB 0.819 32.452 31.700 -0.111 0.000 1.101 772 G N -0.927 107.827 108.800 -0.077 0.000 2.476 772 G HA2 0.487 4.447 3.960 -0.000 0.000 0.286 772 G HA3 0.487 4.447 3.960 -0.000 0.000 0.286 772 G C -0.992 173.725 174.900 -0.305 0.000 1.177 772 G CA -0.492 44.475 45.100 -0.221 0.000 0.870 772 G HN 0.340 nan 8.290 nan 0.000 0.528 773 V N 1.530 120.971 119.914 -0.788 0.000 2.444 773 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 773 V C -1.208 174.447 176.094 -0.731 0.000 1.022 773 V CA -0.669 61.163 62.300 -0.780 0.000 0.850 773 V CB 0.727 31.610 31.823 -1.568 0.000 0.992 773 V HN 0.604 nan 8.190 nan 0.000 0.426 774 Y N 2.421 122.577 120.300 -0.241 0.000 2.485 774 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 774 Y C 0.154 176.025 175.900 -0.048 0.000 0.998 774 Y CA -1.547 56.486 58.100 -0.112 0.000 1.059 774 Y CB 1.418 39.829 38.460 -0.083 0.000 1.234 774 Y HN 0.330 nan 8.280 nan 0.000 0.461 775 V N 2.845 122.835 119.914 0.126 0.000 2.585 775 V HA 0.071 4.190 4.120 -0.000 0.000 0.296 775 V C 0.530 176.675 176.094 0.085 0.000 1.035 775 V CA -0.424 61.912 62.300 0.060 0.000 1.084 775 V CB 0.325 32.094 31.823 -0.090 0.000 0.953 775 V HN 0.653 nan 8.190 nan 0.000 0.483 776 R N 3.671 124.263 120.500 0.154 0.000 2.351 776 R HA 0.185 4.525 4.340 -0.000 0.000 0.318 776 R C 0.719 177.176 176.300 0.261 0.000 1.055 776 R CA -0.205 56.009 56.100 0.190 0.000 0.968 776 R CB 0.752 31.176 30.300 0.206 0.000 0.974 776 R HN 0.646 nan 8.270 nan 0.000 0.439 777 V N 3.063 123.082 119.914 0.174 0.000 2.379 777 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 777 V C 2.228 178.497 176.094 0.291 0.000 1.044 777 V CA 2.059 64.472 62.300 0.189 0.000 1.036 777 V CB -0.297 31.577 31.823 0.085 0.000 0.664 777 V HN 0.989 nan 8.190 nan 0.000 0.453 778 S N 1.105 116.931 115.700 0.210 0.000 2.392 778 S HA -0.267 4.202 4.470 -0.000 0.000 0.232 778 S C 1.779 176.472 174.600 0.156 0.000 1.041 778 S CA 1.249 59.552 58.200 0.172 0.000 1.026 778 S CB -0.559 62.746 63.200 0.175 0.000 0.845 778 S HN 0.547 nan 8.310 nan 0.000 0.465 779 R N 0.205 120.812 120.500 0.179 0.000 2.328 779 R HA 0.211 4.550 4.340 -0.000 0.000 0.206 779 R C -0.068 175.965 176.300 -0.445 0.000 0.990 779 R CA 0.311 56.340 56.100 -0.120 0.000 1.085 779 R CB -0.742 29.423 30.300 -0.224 0.000 0.998 779 R HN 0.616 nan 8.270 nan 0.000 0.484 780 F N -2.711 117.284 119.950 0.075 0.000 2.925 780 F HA 0.109 4.636 4.527 -0.000 0.000 0.355 780 F C 1.813 177.703 175.800 0.150 0.000 1.073 780 F CA -0.416 57.665 58.000 0.135 0.000 1.127 780 F CB -0.151 38.945 39.000 0.160 0.000 1.123 780 F HN -0.324 nan 8.300 nan 0.000 0.551 781 V N 0.219 120.267 119.914 0.223 0.000 2.363 781 V HA -0.360 3.760 4.120 -0.000 0.000 0.254 781 V C 2.320 178.460 176.094 0.077 0.000 1.074 781 V CA 2.790 65.162 62.300 0.119 0.000 1.069 781 V CB -0.763 31.100 31.823 0.067 0.000 0.659 781 V HN 0.417 nan 8.190 nan 0.000 0.455 782 T N -2.046 112.558 114.554 0.082 0.000 2.668 782 T HA -0.221 4.129 4.350 -0.000 0.000 0.258 782 T C 1.347 176.099 174.700 0.087 0.000 1.051 782 T CA 1.673 63.803 62.100 0.051 0.000 1.155 782 T CB -0.353 68.536 68.868 0.035 0.000 0.864 782 T HN 0.739 nan 8.240 nan 0.000 0.413 783 W N 1.638 122.917 121.300 -0.034 0.000 2.313 783 W HA -0.144 4.516 4.660 -0.001 0.000 0.293 783 W C 1.626 178.101 176.519 -0.073 0.000 1.216 783 W CA 0.876 58.202 57.345 -0.033 0.000 1.223 783 W CB -0.597 28.890 29.460 0.045 0.000 1.138 783 W HN 0.265 nan 8.180 nan 0.000 0.535 784 I N 0.511 121.063 120.570 -0.030 0.000 2.060 784 I HA -0.337 3.833 4.170 -0.000 0.000 0.233 784 I C 2.517 178.351 176.117 -0.472 0.000 1.054 784 I CA 2.157 63.251 61.300 -0.345 0.000 1.318 784 I CB -0.782 37.162 38.000 -0.094 0.000 1.054 784 I HN -0.049 nan 8.210 nan 0.000 0.395 785 E N 0.684 120.720 120.200 -0.273 0.000 2.095 785 E HA -0.303 4.046 4.350 -0.000 0.000 0.212 785 E C 2.142 178.555 176.600 -0.310 0.000 1.044 785 E CA 1.595 57.840 56.400 -0.258 0.000 0.857 785 E CB -0.707 28.910 29.700 -0.139 0.000 0.764 785 E HN 0.682 nan 8.360 nan 0.000 0.462 786 G N 1.038 109.678 108.800 -0.268 0.000 2.556 786 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.220 786 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.220 786 G C 1.753 176.423 174.900 -0.383 0.000 1.156 786 G CA 1.444 46.387 45.100 -0.263 0.000 0.766 786 G HN 0.191 nan 8.290 nan 0.000 0.583 787 V N 1.378 120.913 119.914 -0.632 0.000 2.295 787 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 787 V C 2.964 178.667 176.094 -0.650 0.000 1.049 787 V CA 2.227 64.048 62.300 -0.799 0.000 1.024 787 V CB -0.468 30.620 31.823 -1.226 0.000 0.648 787 V HN 0.417 nan 8.190 nan 0.000 0.447 788 M N 0.685 119.817 119.600 -0.780 0.000 2.286 788 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 788 M C 2.237 178.494 176.300 -0.071 0.000 1.071 788 M CA 2.415 57.363 55.300 -0.586 0.000 1.091 788 M CB -1.071 31.162 32.600 -0.612 0.000 1.260 788 M HN 0.356 nan 8.290 nan 0.000 0.442 789 R N 0.662 121.100 120.500 -0.103 0.000 2.425 789 R HA -0.096 4.243 4.340 -0.000 0.000 0.206 789 R C 0.011 176.300 176.300 -0.018 0.000 1.117 789 R CA 1.261 57.347 56.100 -0.024 0.000 1.098 789 R CB -0.601 29.671 30.300 -0.047 0.000 0.843 789 R HN 0.415 nan 8.270 nan 0.000 0.480 790 N N -0.982 117.701 118.700 -0.029 0.000 2.116 790 N HA 0.168 4.907 4.740 -0.000 0.000 0.230 790 N C -1.443 174.096 175.510 0.049 0.000 1.326 790 N CA -0.400 52.637 53.050 -0.020 0.000 0.867 790 N CB 0.864 39.294 38.487 -0.096 0.000 1.174 790 N HN 0.260 nan 8.380 nan 0.000 0.506 791 N N 0.000 118.796 118.700 0.160 0.000 1.763 791 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 791 N CA 0.000 53.228 53.050 0.297 0.000 0.885 791 N CB 0.000 38.780 38.487 0.488 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667