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 1luf_1_A DATA FIRST_RESID 560 DATA SEQUENCE LNPKLLSLEY PRNNIEYVRD IGEGAFGRVF QARAPGLLPY EPFTMVAVKM DATA SEQUENCE LKEEASADMQ ADFQREAALM AEFDNPNIVK LLGVCAVGKP MCLLFEYMAY DATA SEQUENCE GDLNEFLRSM SPXXXXXXXX XXXXXXXXXX XXXXPPLSCA EQLCIARQVA DATA SEQUENCE AGMAYLSERK FVHRDLATRN CLVGENMVVK IADFGLSRNI YSADYYKXXX DATA SEQUENCE XDAIPIRWMP PESIFYNRYT TESDVWAYGV VLWEIFSYGL QPYYGMAHEE DATA SEQUENCE VIYYVRDGNI LACPENCPLE LYNLMRLCWS KLPADRPSFC SIHRILQRMC DATA SEQUENCE E 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 560 L HA 0.000 nan 4.340 nan 0.000 0.249 560 L C 0.000 176.860 176.870 -0.016 0.000 1.165 560 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 560 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 561 N N 5.416 124.103 118.700 -0.022 0.000 2.546 561 N HA 0.428 5.168 4.740 -0.000 0.000 0.238 561 N C -2.173 173.317 175.510 -0.032 0.000 0.984 561 N CA -1.795 51.236 53.050 -0.031 0.000 0.935 561 N CB 2.229 40.690 38.487 -0.043 0.000 1.122 561 N HN 0.314 nan 8.380 nan 0.000 0.510 562 P HA -0.140 nan 4.420 nan 0.000 0.216 562 P C 1.192 178.473 177.300 -0.031 0.000 1.150 562 P CA 1.209 64.294 63.100 -0.025 0.000 0.837 562 P CB 0.485 32.173 31.700 -0.020 0.000 0.786 563 K N 0.216 120.591 120.400 -0.041 0.000 2.026 563 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 563 K C 1.962 178.526 176.600 -0.061 0.000 1.048 563 K CA 1.566 57.823 56.287 -0.051 0.000 0.929 563 K CB -1.293 31.168 32.500 -0.065 0.000 0.713 563 K HN 0.049 nan 8.250 nan 0.000 0.439 564 L N 0.251 121.433 121.223 -0.068 0.000 2.046 564 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 564 L C 2.394 179.234 176.870 -0.050 0.000 1.077 564 L CA 1.062 55.857 54.840 -0.075 0.000 0.747 564 L CB -0.416 41.595 42.059 -0.080 0.000 0.896 564 L HN 0.175 nan 8.230 nan 0.000 0.432 565 L N -0.378 120.823 121.223 -0.036 0.000 2.083 565 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 565 L C 2.860 179.718 176.870 -0.020 0.000 1.083 565 L CA 1.485 56.311 54.840 -0.024 0.000 0.752 565 L CB -0.575 41.473 42.059 -0.019 0.000 0.899 565 L HN 0.394 nan 8.230 nan 0.000 0.433 566 S N -0.181 115.505 115.700 -0.023 0.000 2.447 566 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 566 S C 1.749 176.340 174.600 -0.015 0.000 1.006 566 S CA 0.796 58.986 58.200 -0.017 0.000 0.957 566 S CB -0.444 62.745 63.200 -0.019 0.000 0.773 566 S HN 0.429 nan 8.310 nan 0.000 0.507 567 L N 0.748 121.955 121.223 -0.027 0.000 2.591 567 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 567 L C 0.887 177.760 176.870 0.005 0.000 1.133 567 L CA -0.134 54.689 54.840 -0.029 0.000 0.880 567 L CB -0.384 41.631 42.059 -0.073 0.000 1.033 567 L HN 0.247 nan 8.230 nan 0.000 0.450 568 E N 0.919 121.126 120.200 0.012 0.000 2.568 568 E HA -0.140 4.210 4.350 -0.000 0.000 0.262 568 E C -1.029 175.630 176.600 0.097 0.000 0.961 568 E CA 0.755 57.176 56.400 0.036 0.000 0.945 568 E CB 0.169 29.874 29.700 0.009 0.000 0.924 568 E HN 0.096 nan 8.360 nan 0.000 0.467 569 Y N 4.274 124.557 120.300 -0.028 0.000 2.457 569 Y HA 0.427 4.977 4.550 -0.000 0.000 0.343 569 Y C -2.436 173.460 175.900 -0.006 0.000 0.994 569 Y CA -2.796 55.292 58.100 -0.019 0.000 1.031 569 Y CB 1.932 40.377 38.460 -0.025 0.000 1.246 569 Y HN 0.490 nan 8.280 nan 0.000 0.449 570 P HA 0.155 nan 4.420 nan 0.000 0.264 570 P C 0.358 177.558 177.300 -0.167 0.000 1.229 570 P CA 0.233 63.120 63.100 -0.356 0.000 0.780 570 P CB 0.654 32.106 31.700 -0.414 0.000 0.808 571 R N 4.246 124.750 120.500 0.007 0.000 2.117 571 R HA -0.193 4.146 4.340 -0.000 0.000 0.243 571 R C 1.117 177.472 176.300 0.091 0.000 1.143 571 R CA 1.514 57.677 56.100 0.105 0.000 0.968 571 R CB -0.185 30.163 30.300 0.079 0.000 0.863 571 R HN 0.386 nan 8.270 nan 0.000 0.444 572 N N 0.635 119.348 118.700 0.021 0.000 2.550 572 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 572 N C 0.492 176.018 175.510 0.027 0.000 1.110 572 N CA 0.796 53.858 53.050 0.020 0.000 0.912 572 N CB -0.202 38.279 38.487 -0.009 0.000 0.968 572 N HN 0.456 nan 8.380 nan 0.000 0.448 573 N N 0.080 118.792 118.700 0.019 0.000 2.412 573 N HA 0.127 4.867 4.740 -0.000 0.000 0.184 573 N C -0.081 175.561 175.510 0.220 0.000 1.101 573 N CA -0.109 52.977 53.050 0.060 0.000 0.881 573 N CB 0.598 39.026 38.487 -0.098 0.000 0.969 573 N HN 0.128 nan 8.380 nan 0.000 0.459 574 I N 1.891 122.623 120.570 0.270 0.000 2.494 574 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 574 I C 0.479 176.715 176.117 0.199 0.000 1.106 574 I CA 0.297 61.761 61.300 0.274 0.000 1.369 574 I CB 0.343 38.529 38.000 0.310 0.000 1.410 574 I HN 0.067 nan 8.210 nan 0.000 0.523 575 E N 7.908 128.197 120.200 0.149 0.000 2.046 575 E HA 0.077 4.427 4.350 -0.000 0.000 0.279 575 E C -0.803 175.874 176.600 0.128 0.000 0.989 575 E CA -0.762 55.698 56.400 0.099 0.000 0.798 575 E CB 0.711 30.415 29.700 0.007 0.000 1.086 575 E HN 0.466 nan 8.360 nan 0.000 0.399 576 Y N 4.184 124.502 120.300 0.030 0.000 2.805 576 Y HA -0.088 4.462 4.550 -0.000 0.000 0.337 576 Y C 0.176 176.070 175.900 -0.010 0.000 1.252 576 Y CA 0.609 58.710 58.100 0.003 0.000 1.515 576 Y CB 0.740 39.091 38.460 -0.181 0.000 1.305 576 Y HN 0.357 nan 8.280 nan 0.000 0.600 577 V N 5.134 124.592 119.914 -0.761 0.000 2.950 577 V HA 0.247 4.367 4.120 -0.000 0.000 0.231 577 V C -0.266 175.312 176.094 -0.859 0.000 1.205 577 V CA 0.824 62.767 62.300 -0.596 0.000 1.239 577 V CB 0.361 31.976 31.823 -0.348 0.000 1.050 577 V HN 0.830 nan 8.190 nan 0.000 0.498 578 R N -0.225 119.735 120.500 -0.899 0.000 2.664 578 R HA 0.354 4.694 4.340 -0.000 0.000 0.266 578 R C -2.045 174.164 176.300 -0.152 0.000 1.046 578 R CA -0.782 55.038 56.100 -0.467 0.000 0.885 578 R CB 1.287 31.482 30.300 -0.174 0.000 1.254 578 R HN 0.068 nan 8.270 nan 0.000 0.465 579 D N 1.890 122.372 120.400 0.138 0.000 2.345 579 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 579 D C 0.777 177.166 176.300 0.149 0.000 1.108 579 D CA -0.071 54.075 54.000 0.243 0.000 0.894 579 D CB 1.763 42.707 40.800 0.241 0.000 1.203 579 D HN 0.491 nan 8.370 nan 0.000 0.430 580 I N 0.176 120.847 120.570 0.168 0.000 3.300 580 I HA 0.203 4.373 4.170 -0.000 0.000 0.279 580 I C 1.255 177.428 176.117 0.094 0.000 1.172 580 I CA 0.308 61.669 61.300 0.102 0.000 1.431 580 I CB 0.552 38.593 38.000 0.068 0.000 1.240 580 I HN 0.468 nan 8.210 nan 0.000 0.453 581 G N 0.497 109.375 108.800 0.129 0.000 2.349 581 G HA2 0.354 4.314 3.960 -0.000 0.000 0.294 581 G HA3 0.354 4.314 3.960 -0.000 0.000 0.294 581 G C -1.792 173.193 174.900 0.142 0.000 1.380 581 G CA -0.644 44.523 45.100 0.112 0.000 0.811 581 G HN 0.028 nan 8.290 nan 0.000 0.519 582 E N -0.723 119.546 120.200 0.114 0.000 2.210 582 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 582 E C 0.084 176.747 176.600 0.104 0.000 0.883 582 E CA -0.786 55.685 56.400 0.119 0.000 0.761 582 E CB 2.433 32.185 29.700 0.087 0.000 1.156 582 E HN 0.734 nan 8.360 nan 0.000 0.412 583 G N 0.466 109.344 108.800 0.131 0.000 3.016 583 G HA2 0.484 4.444 3.960 -0.000 0.000 0.270 583 G HA3 0.484 4.444 3.960 -0.000 0.000 0.270 583 G C 0.550 175.476 174.900 0.043 0.000 1.352 583 G CA -0.100 45.056 45.100 0.094 0.000 1.060 583 G HN 0.500 nan 8.290 nan 0.000 0.538 584 A N -0.918 121.864 122.820 -0.064 0.000 1.902 584 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 584 A C 2.051 179.603 177.584 -0.054 0.000 1.181 584 A CA 1.496 53.453 52.037 -0.133 0.000 0.623 584 A CB -0.590 18.231 19.000 -0.298 0.000 0.818 584 A HN 0.448 nan 8.150 nan 0.000 0.443 585 F N -0.506 119.490 119.950 0.076 0.000 2.134 585 F HA 0.223 4.750 4.527 -0.000 0.000 0.299 585 F C 1.863 177.671 175.800 0.013 0.000 1.097 585 F CA 1.056 59.094 58.000 0.064 0.000 1.264 585 F CB -0.666 38.449 39.000 0.191 0.000 1.001 585 F HN 0.475 nan 8.300 nan 0.000 0.479 586 G N -1.038 107.917 108.800 0.257 0.000 2.591 586 G HA2 0.223 4.183 3.960 -0.000 0.000 0.104 586 G HA3 0.223 4.183 3.960 -0.000 0.000 0.104 586 G C -1.006 174.015 174.900 0.201 0.000 1.097 586 G CA -0.596 44.606 45.100 0.169 0.000 1.076 586 G HN 0.226 nan 8.290 nan 0.000 0.485 587 R N -0.628 120.010 120.500 0.230 0.000 2.643 587 R HA 0.820 5.159 4.340 -0.000 0.000 0.272 587 R C -1.287 175.224 176.300 0.352 0.000 0.995 587 R CA -0.713 55.559 56.100 0.287 0.000 1.032 587 R CB 2.178 32.663 30.300 0.309 0.000 1.126 587 R HN 0.394 nan 8.270 nan 0.000 0.505 588 V N 2.757 122.873 119.914 0.337 0.000 2.531 588 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 588 V C -0.992 175.282 176.094 0.301 0.000 1.034 588 V CA -0.595 61.867 62.300 0.270 0.000 0.865 588 V CB 1.017 32.994 31.823 0.257 0.000 0.995 588 V HN 0.764 nan 8.190 nan 0.000 0.424 589 F N 1.517 121.570 119.950 0.172 0.000 2.626 589 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 589 F C -0.555 175.258 175.800 0.021 0.000 1.088 589 F CA -1.152 56.911 58.000 0.104 0.000 0.949 589 F CB 1.845 40.968 39.000 0.205 0.000 1.322 589 F HN 0.471 nan 8.300 nan 0.000 0.461 590 Q N 1.839 121.679 119.800 0.068 0.000 2.259 590 Q HA 0.738 5.078 4.340 -0.000 0.000 0.249 590 Q C -1.228 174.725 176.000 -0.078 0.000 0.914 590 Q CA -0.474 55.229 55.803 -0.167 0.000 0.904 590 Q CB 1.507 30.029 28.738 -0.361 0.000 1.213 590 Q HN 1.107 nan 8.270 nan 0.000 0.428 591 A N 3.820 126.571 122.820 -0.116 0.000 2.609 591 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 591 A C -1.444 176.108 177.584 -0.055 0.000 1.096 591 A CA -0.880 51.152 52.037 -0.008 0.000 0.684 591 A CB 1.534 20.666 19.000 0.221 0.000 1.282 591 A HN 0.827 nan 8.150 nan 0.000 0.412 592 R N -0.055 120.425 120.500 -0.033 0.000 2.407 592 R HA 0.660 5.000 4.340 -0.000 0.000 0.303 592 R C -0.470 175.861 176.300 0.052 0.000 0.981 592 R CA -0.272 55.825 56.100 -0.006 0.000 0.905 592 R CB 1.946 32.097 30.300 -0.248 0.000 1.099 592 R HN 0.872 nan 8.270 nan 0.000 0.459 593 A N 4.844 127.722 122.820 0.096 0.000 2.431 593 A HA 0.415 4.735 4.320 -0.000 0.000 0.318 593 A C -2.448 175.245 177.584 0.181 0.000 1.330 593 A CA -1.861 50.205 52.037 0.048 0.000 0.804 593 A CB 0.729 19.533 19.000 -0.326 0.000 1.135 593 A HN 0.385 nan 8.150 nan 0.000 0.483 594 P HA 0.241 nan 4.420 nan 0.000 0.264 594 P C 1.166 178.608 177.300 0.238 0.000 1.193 594 P CA 1.758 64.999 63.100 0.236 0.000 0.763 594 P CB 0.793 32.590 31.700 0.163 0.000 0.810 595 G N 2.327 111.217 108.800 0.151 0.000 2.187 595 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 595 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 595 G C 0.702 175.675 174.900 0.122 0.000 1.000 595 G CA 0.367 45.530 45.100 0.104 0.000 0.718 595 G HN 0.553 nan 8.290 nan 0.000 0.519 596 L N -0.610 120.663 121.223 0.084 0.000 2.017 596 L HA 0.318 4.658 4.340 -0.000 0.000 0.208 596 L C 1.394 178.213 176.870 -0.085 0.000 1.073 596 L CA 1.718 56.549 54.840 -0.015 0.000 0.745 596 L CB -0.044 41.876 42.059 -0.232 0.000 0.894 596 L HN 0.359 nan 8.230 nan 0.000 0.432 597 L N 0.568 121.671 121.223 -0.200 0.000 2.298 597 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 597 L C -1.425 175.211 176.870 -0.391 0.000 1.013 597 L CA -1.686 52.927 54.840 -0.378 0.000 0.824 597 L CB 1.194 42.848 42.059 -0.675 0.000 1.221 597 L HN -0.067 nan 8.230 nan 0.000 0.418 598 P HA -0.237 nan 4.420 nan 0.000 0.218 598 P C 0.748 178.016 177.300 -0.053 0.000 1.150 598 P CA 1.551 64.604 63.100 -0.079 0.000 0.841 598 P CB -0.081 31.630 31.700 0.018 0.000 0.784 599 Y N -0.651 119.645 120.300 -0.007 0.000 2.471 599 Y HA 0.303 4.853 4.550 -0.000 0.000 0.286 599 Y C 0.119 176.001 175.900 -0.031 0.000 1.188 599 Y CA -0.942 57.149 58.100 -0.015 0.000 1.286 599 Y CB -0.995 37.454 38.460 -0.018 0.000 1.072 599 Y HN 0.076 nan 8.280 nan 0.000 0.517 600 E N -0.044 120.061 120.200 -0.157 0.000 2.366 600 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 600 E C -2.561 173.968 176.600 -0.118 0.000 0.923 600 E CA -2.457 53.868 56.400 -0.124 0.000 0.761 600 E CB 1.871 31.449 29.700 -0.203 0.000 1.231 600 E HN -0.148 nan 8.360 nan 0.000 0.443 601 P HA -0.128 nan 4.420 nan 0.000 0.216 601 P C 0.024 177.411 177.300 0.145 0.000 1.153 601 P CA 1.459 64.591 63.100 0.053 0.000 0.858 601 P CB -0.190 31.584 31.700 0.124 0.000 0.789 602 F N -3.657 116.277 119.950 -0.027 0.000 2.668 602 F HA 0.695 5.222 4.527 -0.000 0.000 0.309 602 F C -1.440 174.326 175.800 -0.057 0.000 1.117 602 F CA -1.100 56.881 58.000 -0.032 0.000 0.951 602 F CB 0.848 39.840 39.000 -0.013 0.000 1.323 602 F HN -0.460 nan 8.300 nan 0.000 0.451 603 T N 3.263 117.850 114.554 0.055 0.000 2.812 603 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 603 T C -0.577 174.184 174.700 0.102 0.000 0.990 603 T CA -0.386 61.678 62.100 -0.059 0.000 0.960 603 T CB 1.378 70.175 68.868 -0.118 0.000 0.948 603 T HN 0.773 nan 8.240 nan 0.000 0.438 604 M N 4.731 124.392 119.600 0.102 0.000 2.228 604 M HA 0.483 4.963 4.480 -0.000 0.000 0.351 604 M C -0.457 175.875 176.300 0.052 0.000 1.233 604 M CA -0.187 55.163 55.300 0.084 0.000 1.129 604 M CB 0.145 32.789 32.600 0.073 0.000 1.604 604 M HN 0.549 nan 8.290 nan 0.000 0.457 605 V N 1.749 121.651 119.914 -0.020 0.000 3.114 605 V HA 1.005 5.125 4.120 -0.000 0.000 0.308 605 V C -0.937 175.179 176.094 0.037 0.000 1.168 605 V CA -1.150 61.177 62.300 0.045 0.000 1.015 605 V CB 1.445 33.245 31.823 -0.038 0.000 1.050 605 V HN 0.987 nan 8.190 nan 0.000 0.433 606 A N 2.049 124.989 122.820 0.199 0.000 2.249 606 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 606 A C -0.449 177.242 177.584 0.180 0.000 1.290 606 A CA -0.581 51.575 52.037 0.199 0.000 0.893 606 A CB 0.830 20.002 19.000 0.285 0.000 1.165 606 A HN 1.292 nan 8.150 nan 0.000 0.530 607 V N 3.573 123.382 119.914 -0.176 0.000 2.383 607 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 607 V C 0.415 176.423 176.094 -0.143 0.000 1.036 607 V CA -0.436 61.669 62.300 -0.326 0.000 0.889 607 V CB 1.228 32.448 31.823 -1.006 0.000 0.985 607 V HN 0.857 nan 8.190 nan 0.000 0.459 608 K N 6.117 126.624 120.400 0.180 0.000 2.281 608 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 608 K C -0.599 176.194 176.600 0.322 0.000 1.048 608 K CA -0.418 56.064 56.287 0.326 0.000 0.898 608 K CB 0.820 33.572 32.500 0.419 0.000 1.128 608 K HN 0.738 nan 8.250 nan 0.000 0.460 609 M N 5.819 125.580 119.600 0.269 0.000 2.336 609 M HA 0.298 4.778 4.480 -0.000 0.000 0.342 609 M C -1.464 174.839 176.300 0.004 0.000 1.128 609 M CA -1.211 54.198 55.300 0.183 0.000 1.016 609 M CB 1.178 33.955 32.600 0.296 0.000 1.665 609 M HN 0.608 nan 8.290 nan 0.000 0.445 610 L N 5.338 126.342 121.223 -0.364 0.000 2.275 610 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 610 L C -0.591 176.151 176.870 -0.213 0.000 1.046 610 L CA 0.054 54.569 54.840 -0.541 0.000 0.805 610 L CB 0.877 42.161 42.059 -1.290 0.000 1.193 610 L HN 0.631 nan 8.230 nan 0.000 0.426 611 K N 4.077 124.428 120.400 -0.082 0.000 2.477 611 K HA -0.152 4.168 4.320 -0.000 0.000 0.275 611 K C 0.994 177.559 176.600 -0.057 0.000 1.054 611 K CA 0.732 56.999 56.287 -0.033 0.000 1.135 611 K CB 0.307 32.808 32.500 0.002 0.000 0.854 611 K HN 0.733 nan 8.250 nan 0.000 0.484 612 E N 3.131 123.306 120.200 -0.041 0.000 2.219 612 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 612 E C 0.847 177.428 176.600 -0.031 0.000 0.998 612 E CA 1.403 57.779 56.400 -0.039 0.000 0.818 612 E CB 0.296 29.980 29.700 -0.026 0.000 0.741 612 E HN 0.576 nan 8.360 nan 0.000 0.477 613 E N 0.143 120.329 120.200 -0.022 0.000 2.437 613 E HA 0.218 4.568 4.350 -0.000 0.000 0.195 613 E C -0.103 176.492 176.600 -0.009 0.000 1.029 613 E CA 0.056 56.448 56.400 -0.014 0.000 0.948 613 E CB 0.223 29.917 29.700 -0.010 0.000 1.082 613 E HN 0.224 nan 8.360 nan 0.000 0.456 614 A N 1.657 124.469 122.820 -0.014 0.000 2.466 614 A HA 0.284 4.604 4.320 -0.000 0.000 0.238 614 A C 0.790 178.379 177.584 0.010 0.000 1.074 614 A CA 0.194 52.232 52.037 0.003 0.000 0.774 614 A CB 0.218 19.216 19.000 -0.002 0.000 1.015 614 A HN 0.453 nan 8.150 nan 0.000 0.498 615 S N 0.769 116.484 115.700 0.024 0.000 2.596 615 S HA 0.400 4.870 4.470 -0.000 0.000 0.260 615 S C 1.279 175.898 174.600 0.032 0.000 1.336 615 S CA -0.083 58.132 58.200 0.024 0.000 0.993 615 S CB 0.880 64.096 63.200 0.027 0.000 0.923 615 S HN 1.686 nan 8.310 nan 0.000 0.567 616 A N 0.791 123.627 122.820 0.027 0.000 1.972 616 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 616 A C 1.790 179.401 177.584 0.046 0.000 1.169 616 A CA 1.517 53.572 52.037 0.030 0.000 0.635 616 A CB -0.856 18.157 19.000 0.022 0.000 0.810 616 A HN 0.897 nan 8.150 nan 0.000 0.446 617 D N -0.853 119.577 120.400 0.050 0.000 2.162 617 D HA -0.091 4.549 4.640 -0.000 0.000 0.203 617 D C 1.908 178.270 176.300 0.104 0.000 0.967 617 D CA 1.102 55.140 54.000 0.063 0.000 0.840 617 D CB -0.273 40.556 40.800 0.048 0.000 0.972 617 D HN 0.490 nan 8.370 nan 0.000 0.482 618 M N 0.720 120.389 119.600 0.116 0.000 2.229 618 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 618 M C 2.243 178.698 176.300 0.258 0.000 1.063 618 M CA 1.200 56.624 55.300 0.207 0.000 1.114 618 M CB 0.116 32.818 32.600 0.170 0.000 1.387 618 M HN -0.099 nan 8.290 nan 0.000 0.420 619 Q N -0.139 119.744 119.800 0.137 0.000 2.046 619 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 619 Q C 1.874 177.957 176.000 0.138 0.000 0.975 619 Q CA 1.778 57.642 55.803 0.100 0.000 0.836 619 Q CB -0.142 28.621 28.738 0.042 0.000 0.896 619 Q HN 0.612 nan 8.270 nan 0.000 0.428 620 A N 0.973 123.860 122.820 0.112 0.000 1.940 620 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 620 A C 1.642 179.295 177.584 0.114 0.000 1.176 620 A CA 1.905 53.997 52.037 0.092 0.000 0.631 620 A CB -0.663 18.379 19.000 0.070 0.000 0.814 620 A HN 0.471 nan 8.150 nan 0.000 0.446 621 D N -1.195 119.315 120.400 0.183 0.000 2.097 621 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 621 D C 1.600 178.010 176.300 0.184 0.000 0.989 621 D CA 1.154 55.297 54.000 0.238 0.000 0.827 621 D CB -0.480 40.556 40.800 0.395 0.000 0.966 621 D HN 0.424 nan 8.370 nan 0.000 0.456 622 F N 1.589 121.486 119.950 -0.090 0.000 2.065 622 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 622 F C 2.428 178.075 175.800 -0.255 0.000 1.112 622 F CA 1.737 59.432 58.000 -0.508 0.000 1.212 622 F CB -0.273 38.386 39.000 -0.569 0.000 0.975 622 F HN -0.044 nan 8.300 nan 0.000 0.476 623 Q N -0.440 119.367 119.800 0.012 0.000 2.124 623 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 623 Q C 2.535 178.473 176.000 -0.103 0.000 0.977 623 Q CA 1.971 57.739 55.803 -0.057 0.000 0.850 623 Q CB -0.421 28.331 28.738 0.024 0.000 0.901 623 Q HN 0.519 nan 8.270 nan 0.000 0.429 624 R N 1.530 122.001 120.500 -0.049 0.000 2.081 624 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 624 R C 1.726 177.981 176.300 -0.076 0.000 1.131 624 R CA 1.818 57.895 56.100 -0.038 0.000 0.960 624 R CB -1.194 29.114 30.300 0.014 0.000 0.856 624 R HN 0.438 nan 8.270 nan 0.000 0.436 625 E N 0.174 120.309 120.200 -0.108 0.000 2.072 625 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 625 E C 2.524 178.988 176.600 -0.227 0.000 0.985 625 E CA 0.978 57.300 56.400 -0.129 0.000 0.801 625 E CB -0.253 29.366 29.700 -0.135 0.000 0.750 625 E HN 0.631 nan 8.360 nan 0.000 0.452 626 A N 1.918 124.534 122.820 -0.341 0.000 1.877 626 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 626 A C 2.485 179.906 177.584 -0.270 0.000 1.186 626 A CA 1.795 53.621 52.037 -0.351 0.000 0.620 626 A CB -0.717 18.039 19.000 -0.408 0.000 0.822 626 A HN 0.286 nan 8.150 nan 0.000 0.443 627 A N -0.293 122.400 122.820 -0.211 0.000 1.917 627 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 627 A C 2.194 179.636 177.584 -0.237 0.000 1.182 627 A CA 1.724 53.653 52.037 -0.180 0.000 0.633 627 A CB -0.634 18.296 19.000 -0.117 0.000 0.819 627 A HN 0.498 nan 8.150 nan 0.000 0.448 628 L N -1.436 119.636 121.223 -0.252 0.000 2.072 628 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 628 L C 2.817 179.187 176.870 -0.834 0.000 1.079 628 L CA 0.954 55.563 54.840 -0.384 0.000 0.752 628 L CB -0.468 41.494 42.059 -0.162 0.000 0.906 628 L HN 0.304 nan 8.230 nan 0.000 0.436 629 M N -0.239 118.988 119.600 -0.621 0.000 2.159 629 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 629 M C 2.614 178.601 176.300 -0.521 0.000 1.063 629 M CA 1.830 56.758 55.300 -0.620 0.000 1.110 629 M CB -1.328 31.165 32.600 -0.179 0.000 1.374 629 M HN 0.299 nan 8.290 nan 0.000 0.411 630 A N 0.245 122.833 122.820 -0.385 0.000 1.948 630 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 630 A C 1.928 179.377 177.584 -0.225 0.000 1.177 630 A CA 1.588 53.467 52.037 -0.263 0.000 0.636 630 A CB -0.521 18.351 19.000 -0.214 0.000 0.815 630 A HN 0.466 nan 8.150 nan 0.000 0.449 631 E N -0.661 119.342 120.200 -0.329 0.000 2.427 631 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 631 E C -0.467 176.166 176.600 0.055 0.000 1.028 631 E CA 0.023 56.322 56.400 -0.168 0.000 0.864 631 E CB -0.264 29.331 29.700 -0.174 0.000 0.813 631 E HN 0.547 nan 8.360 nan 0.000 0.514 632 F N 1.444 121.393 119.950 -0.000 0.000 2.427 632 F HA 0.202 4.729 4.527 -0.000 0.000 0.352 632 F C 0.778 176.582 175.800 0.006 0.000 1.100 632 F CA -1.085 56.963 58.000 0.081 0.000 1.191 632 F CB 0.508 39.520 39.000 0.020 0.000 1.128 632 F HN -0.268 nan 8.300 nan 0.000 0.533 633 D N 3.303 123.808 120.400 0.175 0.000 2.364 633 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 633 D C -1.340 174.764 176.300 -0.327 0.000 1.282 633 D CA -0.162 53.819 54.000 -0.032 0.000 0.927 633 D CB 0.362 41.186 40.800 0.040 0.000 1.267 633 D HN 0.601 nan 8.370 nan 0.000 0.531 634 N N 2.895 121.312 118.700 -0.471 0.000 2.308 634 N HA 0.258 4.998 4.740 -0.000 0.000 0.283 634 N C -2.158 173.158 175.510 -0.324 0.000 1.105 634 N CA -1.470 51.203 53.050 -0.628 0.000 0.840 634 N CB 2.848 40.536 38.487 -1.331 0.000 1.633 634 N HN -0.054 nan 8.380 nan 0.000 0.476 635 P HA -0.035 nan 4.420 nan 0.000 0.221 635 P C -0.171 177.054 177.300 -0.125 0.000 1.145 635 P CA 1.298 64.314 63.100 -0.139 0.000 0.795 635 P CB 0.231 31.868 31.700 -0.106 0.000 0.775 636 N N -0.659 117.944 118.700 -0.162 0.000 2.328 636 N HA 0.270 5.010 4.740 -0.000 0.000 0.247 636 N C -0.172 175.267 175.510 -0.117 0.000 1.165 636 N CA -0.070 52.908 53.050 -0.121 0.000 0.873 636 N CB 0.317 38.736 38.487 -0.112 0.000 1.125 636 N HN 0.151 nan 8.380 nan 0.000 0.513 637 I N 0.762 121.253 120.570 -0.132 0.000 2.478 637 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 637 I C -0.291 175.816 176.117 -0.016 0.000 1.042 637 I CA -1.156 60.091 61.300 -0.089 0.000 1.067 637 I CB 2.262 40.161 38.000 -0.168 0.000 1.233 637 I HN -0.238 nan 8.210 nan 0.000 0.431 638 V N 6.233 126.170 119.914 0.038 0.000 2.509 638 V HA -0.060 4.060 4.120 -0.000 0.000 0.297 638 V C 0.613 176.814 176.094 0.177 0.000 1.014 638 V CA 0.311 62.674 62.300 0.104 0.000 1.127 638 V CB 0.162 32.058 31.823 0.122 0.000 0.925 638 V HN 0.659 nan 8.190 nan 0.000 0.480 639 K N 4.127 124.629 120.400 0.171 0.000 2.174 639 K HA 0.422 4.742 4.320 -0.000 0.000 0.275 639 K C -0.562 176.142 176.600 0.174 0.000 1.015 639 K CA -0.867 55.509 56.287 0.149 0.000 0.933 639 K CB 1.077 33.614 32.500 0.061 0.000 1.025 639 K HN 0.523 nan 8.250 nan 0.000 0.463 640 L N 6.319 127.554 121.223 0.021 0.000 2.283 640 L HA 0.167 4.507 4.340 -0.000 0.000 0.287 640 L C 0.140 176.878 176.870 -0.220 0.000 1.073 640 L CA 0.413 55.064 54.840 -0.315 0.000 0.822 640 L CB 0.491 42.311 42.059 -0.398 0.000 1.186 640 L HN 0.802 nan 8.230 nan 0.000 0.436 641 L N 4.725 125.813 121.223 -0.225 0.000 2.416 641 L HA 0.449 4.789 4.340 -0.000 0.000 0.216 641 L C 1.018 177.785 176.870 -0.172 0.000 1.098 641 L CA 0.411 55.158 54.840 -0.154 0.000 0.840 641 L CB -0.253 41.733 42.059 -0.122 0.000 0.981 641 L HN 0.799 nan 8.230 nan 0.000 0.462 642 G N -0.948 107.714 108.800 -0.230 0.000 2.576 642 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 642 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 642 G C -1.951 172.844 174.900 -0.176 0.000 1.442 642 G CA -0.348 44.655 45.100 -0.162 0.000 0.792 642 G HN -0.287 nan 8.290 nan 0.000 0.491 643 V N -1.159 118.712 119.914 -0.073 0.000 3.049 643 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 643 V C -0.736 175.380 176.094 0.037 0.000 1.148 643 V CA -0.662 61.604 62.300 -0.057 0.000 0.990 643 V CB 2.259 34.030 31.823 -0.086 0.000 1.039 643 V HN 1.036 nan 8.190 nan 0.000 0.430 644 C N 2.908 122.241 119.300 0.056 0.000 2.816 644 C HA 0.654 5.114 4.460 -0.000 0.000 0.255 644 C C 1.185 176.211 174.990 0.061 0.000 1.141 644 C CA 0.037 59.100 59.018 0.075 0.000 1.554 644 C CB -0.177 27.626 27.740 0.106 0.000 1.778 644 C HN 1.017 nan 8.230 nan 0.000 0.429 645 A N 1.148 123.992 122.820 0.040 0.000 2.252 645 A HA 0.352 4.672 4.320 -0.000 0.000 0.213 645 A C 0.799 178.397 177.584 0.023 0.000 1.188 645 A CA 0.316 52.376 52.037 0.038 0.000 0.863 645 A CB 0.097 19.111 19.000 0.023 0.000 0.893 645 A HN 0.908 nan 8.150 nan 0.000 0.495 646 V N -1.841 118.082 119.914 0.015 0.000 2.432 646 V HA 0.719 4.839 4.120 -0.000 0.000 0.275 646 V C 0.507 176.605 176.094 0.006 0.000 1.043 646 V CA -0.215 62.089 62.300 0.006 0.000 0.925 646 V CB -0.083 31.739 31.823 -0.000 0.000 0.985 646 V HN 1.706 nan 8.190 nan 0.000 0.466 647 G N 4.231 113.032 108.800 0.002 0.000 2.741 647 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.222 647 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.222 647 G C -0.584 174.315 174.900 -0.002 0.000 1.364 647 G CA 0.022 45.121 45.100 -0.001 0.000 0.866 647 G HN 1.105 nan 8.290 nan 0.000 0.555 648 K N 0.549 120.946 120.400 -0.005 0.000 2.443 648 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 648 K C -2.509 174.089 176.600 -0.002 0.000 0.972 648 K CA -1.551 54.730 56.287 -0.012 0.000 0.833 648 K CB 2.853 35.340 32.500 -0.023 0.000 1.317 648 K HN 0.526 nan 8.250 nan 0.000 0.441 649 P HA 0.202 nan 4.420 nan 0.000 0.284 649 P C -0.764 176.529 177.300 -0.012 0.000 1.253 649 P CA -0.355 62.733 63.100 -0.019 0.000 0.800 649 P CB 0.714 32.410 31.700 -0.006 0.000 0.961 650 M N 1.773 121.331 119.600 -0.071 0.000 2.238 650 M HA 0.203 4.683 4.480 -0.000 0.000 0.347 650 M C -0.090 176.230 176.300 0.034 0.000 1.173 650 M CA 0.460 55.749 55.300 -0.018 0.000 1.147 650 M CB 0.131 32.705 32.600 -0.044 0.000 1.547 650 M HN 0.358 nan 8.290 nan 0.000 0.455 651 C N 3.447 122.842 119.300 0.159 0.000 2.898 651 C HA 0.766 5.226 4.460 -0.000 0.000 0.304 651 C C -0.571 174.504 174.990 0.143 0.000 1.237 651 C CA -1.127 58.007 59.018 0.193 0.000 1.529 651 C CB 1.716 29.534 27.740 0.131 0.000 2.021 651 C HN 0.783 nan 8.230 nan 0.000 0.474 652 L N 2.110 123.376 121.223 0.073 0.000 2.385 652 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 652 L C -0.951 175.758 176.870 -0.269 0.000 0.990 652 L CA -0.449 54.259 54.840 -0.219 0.000 0.821 652 L CB 1.231 43.067 42.059 -0.371 0.000 1.279 652 L HN 0.486 nan 8.230 nan 0.000 0.412 653 L N 3.349 124.342 121.223 -0.383 0.000 2.276 653 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 653 L C -0.771 175.882 176.870 -0.361 0.000 1.024 653 L CA -0.221 54.457 54.840 -0.269 0.000 0.826 653 L CB 0.698 42.610 42.059 -0.245 0.000 1.211 653 L HN 0.381 nan 8.230 nan 0.000 0.422 654 F N 0.880 120.840 119.950 0.016 0.000 2.440 654 F HA 0.299 4.826 4.527 -0.000 0.000 0.328 654 F C 0.938 176.798 175.800 0.101 0.000 1.070 654 F CA -0.803 57.235 58.000 0.064 0.000 1.011 654 F CB 1.182 40.290 39.000 0.181 0.000 1.226 654 F HN 0.496 nan 8.300 nan 0.000 0.491 655 E N 0.557 120.930 120.200 0.289 0.000 2.415 655 E HA -0.042 4.308 4.350 -0.000 0.000 0.262 655 E C -1.510 175.244 176.600 0.256 0.000 1.038 655 E CA -0.389 56.129 56.400 0.196 0.000 0.921 655 E CB 0.528 30.307 29.700 0.131 0.000 0.950 655 E HN 0.584 nan 8.360 nan 0.000 0.438 656 Y N 3.163 123.504 120.300 0.067 0.000 2.327 656 Y HA 0.209 4.759 4.550 -0.000 0.000 0.336 656 Y C -0.627 175.279 175.900 0.010 0.000 1.035 656 Y CA -1.230 56.888 58.100 0.030 0.000 1.165 656 Y CB 1.023 39.487 38.460 0.007 0.000 1.181 656 Y HN 0.470 nan 8.280 nan 0.000 0.494 657 M N 7.160 126.386 119.600 -0.623 0.000 2.152 657 M HA 0.305 4.785 4.480 -0.000 0.000 0.354 657 M C 1.068 176.856 176.300 -0.853 0.000 1.173 657 M CA -0.321 54.674 55.300 -0.509 0.000 1.110 657 M CB 0.334 32.770 32.600 -0.273 0.000 1.366 657 M HN 0.913 nan 8.290 nan 0.000 0.415 658 A N 2.424 124.790 122.820 -0.756 0.000 2.032 658 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 658 A C 1.232 178.510 177.584 -0.510 0.000 1.165 658 A CA 1.741 53.403 52.037 -0.624 0.000 0.645 658 A CB -0.532 18.282 19.000 -0.311 0.000 0.807 658 A HN 0.752 nan 8.150 nan 0.000 0.453 659 Y N -0.637 119.536 120.300 -0.212 0.000 2.468 659 Y HA 0.388 4.938 4.550 -0.000 0.000 0.268 659 Y C 1.644 177.504 175.900 -0.066 0.000 1.177 659 Y CA 0.192 58.232 58.100 -0.099 0.000 1.265 659 Y CB -0.167 38.217 38.460 -0.128 0.000 1.103 659 Y HN 0.547 nan 8.280 nan 0.000 0.522 660 G N 0.951 109.717 108.800 -0.057 0.000 2.681 660 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 660 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 660 G C -0.811 174.089 174.900 -0.000 0.000 1.353 660 G CA -0.479 44.608 45.100 -0.021 0.000 0.872 660 G HN 0.421 nan 8.290 nan 0.000 0.557 661 D N -0.666 119.766 120.400 0.053 0.000 2.339 661 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 661 D C 1.555 177.917 176.300 0.103 0.000 1.115 661 D CA -0.197 53.839 54.000 0.060 0.000 0.917 661 D CB 0.968 41.828 40.800 0.101 0.000 1.192 661 D HN 0.798 nan 8.370 nan 0.000 0.428 662 L N 1.764 123.023 121.223 0.059 0.000 2.131 662 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 662 L C 1.635 178.604 176.870 0.165 0.000 1.092 662 L CA 1.651 56.554 54.840 0.105 0.000 0.759 662 L CB -1.092 40.990 42.059 0.038 0.000 0.903 662 L HN 0.689 nan 8.230 nan 0.000 0.435 663 N N -0.238 118.523 118.700 0.101 0.000 2.106 663 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 663 N C 1.890 177.509 175.510 0.182 0.000 1.029 663 N CA 1.671 54.787 53.050 0.111 0.000 0.848 663 N CB -0.005 38.479 38.487 -0.006 0.000 1.007 663 N HN 0.616 nan 8.380 nan 0.000 0.423 664 E N -0.616 119.721 120.200 0.229 0.000 2.106 664 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 664 E C 1.941 178.650 176.600 0.181 0.000 0.984 664 E CA 0.585 57.110 56.400 0.209 0.000 0.806 664 E CB -0.224 29.605 29.700 0.214 0.000 0.750 664 E HN 0.332 nan 8.360 nan 0.000 0.458 665 F N 1.343 121.341 119.950 0.079 0.000 2.095 665 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 665 F C 1.887 177.718 175.800 0.052 0.000 1.104 665 F CA 1.460 59.496 58.000 0.059 0.000 1.232 665 F CB -0.249 38.774 39.000 0.038 0.000 0.987 665 F HN -0.001 nan 8.300 nan 0.000 0.475 666 L N -0.030 121.250 121.223 0.095 0.000 2.017 666 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 666 L C 2.663 179.545 176.870 0.020 0.000 1.073 666 L CA 1.615 56.472 54.840 0.028 0.000 0.745 666 L CB -0.673 41.438 42.059 0.086 0.000 0.894 666 L HN 0.043 nan 8.230 nan 0.000 0.432 667 R N -0.200 120.324 120.500 0.041 0.000 2.152 667 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 667 R C 2.421 178.690 176.300 -0.053 0.000 1.117 667 R CA 1.557 57.670 56.100 0.022 0.000 0.981 667 R CB -0.333 30.002 30.300 0.057 0.000 0.870 667 R HN 0.480 nan 8.270 nan 0.000 0.451 668 S N -0.533 115.110 115.700 -0.095 0.000 2.527 668 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 668 S C 1.522 175.990 174.600 -0.219 0.000 0.985 668 S CA 0.459 58.580 58.200 -0.131 0.000 0.921 668 S CB 0.339 63.479 63.200 -0.100 0.000 0.772 668 S HN 0.086 nan 8.310 nan 0.000 0.529 669 M N 2.742 122.171 119.600 -0.285 0.000 2.475 669 M HA 0.299 4.779 4.480 -0.000 0.000 0.283 669 M C 0.317 176.437 176.300 -0.300 0.000 1.165 669 M CA -0.043 55.077 55.300 -0.300 0.000 0.976 669 M CB -0.167 32.183 32.600 -0.416 0.000 1.428 669 M HN 0.451 nan 8.290 nan 0.000 0.495 670 S N 0.640 116.133 115.700 -0.344 0.000 2.562 670 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 670 S C -2.242 172.034 174.600 -0.539 0.000 1.281 670 S CA -0.980 56.807 58.200 -0.688 0.000 1.045 670 S CB 0.627 63.598 63.200 -0.382 0.000 0.962 670 S HN 0.105 nan 8.310 nan 0.000 0.503 695 P HA 0.284 nan 4.420 nan 0.000 0.275 695 P C -0.303 176.975 177.300 -0.037 0.000 1.270 695 P CA -0.443 62.581 63.100 -0.126 0.000 0.791 695 P CB 0.785 32.364 31.700 -0.202 0.000 1.089 696 L N 0.529 121.783 121.223 0.051 0.000 2.380 696 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 696 L C 1.349 178.255 176.870 0.060 0.000 1.138 696 L CA -0.409 54.471 54.840 0.065 0.000 0.832 696 L CB 0.711 42.818 42.059 0.079 0.000 1.124 696 L HN 0.512 nan 8.230 nan 0.000 0.454 697 S N 0.934 116.646 115.700 0.019 0.000 2.614 697 S HA 0.020 4.490 4.470 -0.000 0.000 0.265 697 S C 1.092 175.690 174.600 -0.003 0.000 1.303 697 S CA -0.786 57.425 58.200 0.018 0.000 1.000 697 S CB 1.301 64.509 63.200 0.014 0.000 0.935 697 S HN 0.828 nan 8.310 nan 0.000 0.551 698 C N 1.351 120.670 119.300 0.030 0.000 2.413 698 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 698 C C 2.972 177.992 174.990 0.050 0.000 1.265 698 C CA 1.278 60.336 59.018 0.067 0.000 1.752 698 C CB -2.088 25.731 27.740 0.130 0.000 1.998 698 C HN 0.972 nan 8.230 nan 0.000 0.489 699 A N 0.166 123.007 122.820 0.036 0.000 1.902 699 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 699 A C 2.032 179.621 177.584 0.009 0.000 1.181 699 A CA 1.941 53.995 52.037 0.030 0.000 0.623 699 A CB -0.680 18.332 19.000 0.021 0.000 0.818 699 A HN 0.795 nan 8.150 nan 0.000 0.443 700 E N -0.446 119.748 120.200 -0.011 0.000 2.106 700 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 700 E C 2.283 178.846 176.600 -0.063 0.000 0.984 700 E CA 1.300 57.688 56.400 -0.020 0.000 0.806 700 E CB -0.203 29.494 29.700 -0.005 0.000 0.750 700 E HN 0.745 nan 8.360 nan 0.000 0.458 701 Q N 0.515 120.221 119.800 -0.157 0.000 2.084 701 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 701 Q C 2.341 178.247 176.000 -0.157 0.000 0.978 701 Q CA 1.034 56.629 55.803 -0.347 0.000 0.844 701 Q CB -0.090 28.108 28.738 -0.901 0.000 0.898 701 Q HN 0.293 nan 8.270 nan 0.000 0.426 702 L N -0.082 121.147 121.223 0.010 0.000 2.083 702 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 702 L C 2.719 179.634 176.870 0.075 0.000 1.083 702 L CA 0.636 55.549 54.840 0.122 0.000 0.752 702 L CB -0.538 41.601 42.059 0.134 0.000 0.899 702 L HN 0.454 nan 8.230 nan 0.000 0.433 703 C N 0.562 119.882 119.300 0.034 0.000 2.432 703 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 703 C C 2.720 177.729 174.990 0.032 0.000 1.249 703 C CA 0.623 59.658 59.018 0.029 0.000 1.725 703 C CB -0.623 27.121 27.740 0.008 0.000 2.028 703 C HN 0.426 nan 8.230 nan 0.000 0.477 704 I N 1.593 122.167 120.570 0.007 0.000 2.163 704 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 704 I C 2.949 179.101 176.117 0.059 0.000 1.085 704 I CA 1.786 63.089 61.300 0.005 0.000 1.347 704 I CB -0.737 37.248 38.000 -0.025 0.000 1.044 704 I HN 0.445 nan 8.210 nan 0.000 0.408 705 A N 0.817 123.689 122.820 0.085 0.000 1.908 705 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 705 A C 2.447 180.198 177.584 0.277 0.000 1.181 705 A CA 2.079 54.229 52.037 0.189 0.000 0.627 705 A CB -0.736 18.394 19.000 0.217 0.000 0.818 705 A HN 0.400 nan 8.150 nan 0.000 0.445 706 R N -0.427 120.192 120.500 0.199 0.000 2.073 706 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 706 R C 2.344 178.769 176.300 0.208 0.000 1.134 706 R CA 1.860 58.090 56.100 0.218 0.000 0.952 706 R CB -0.366 30.020 30.300 0.144 0.000 0.850 706 R HN 0.701 nan 8.270 nan 0.000 0.433 707 Q N -0.219 119.656 119.800 0.124 0.000 2.096 707 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 707 Q C 2.189 178.212 176.000 0.038 0.000 0.982 707 Q CA 1.788 57.626 55.803 0.057 0.000 0.850 707 Q CB 0.021 28.770 28.738 0.017 0.000 0.901 707 Q HN 0.237 nan 8.270 nan 0.000 0.422 708 V N 0.965 120.941 119.914 0.104 0.000 2.358 708 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 708 V C 2.288 178.423 176.094 0.068 0.000 1.047 708 V CA 1.779 64.153 62.300 0.124 0.000 1.035 708 V CB -0.966 31.015 31.823 0.263 0.000 0.658 708 V HN 0.388 nan 8.190 nan 0.000 0.452 709 A N 0.043 122.938 122.820 0.124 0.000 1.933 709 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 709 A C 2.435 179.905 177.584 -0.191 0.000 1.175 709 A CA 2.045 54.020 52.037 -0.104 0.000 0.628 709 A CB -0.758 18.264 19.000 0.036 0.000 0.814 709 A HN 0.562 nan 8.150 nan 0.000 0.444 710 A N -0.402 122.299 122.820 -0.197 0.000 1.877 710 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 710 A C 2.437 179.858 177.584 -0.272 0.000 1.186 710 A CA 2.029 53.801 52.037 -0.442 0.000 0.620 710 A CB -1.444 17.349 19.000 -0.345 0.000 0.822 710 A HN 0.737 nan 8.150 nan 0.000 0.443 711 G N -1.024 107.658 108.800 -0.198 0.000 2.418 711 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 711 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 711 G C 1.483 176.257 174.900 -0.210 0.000 1.158 711 G CA 1.301 46.298 45.100 -0.172 0.000 0.771 711 G HN 0.329 nan 8.290 nan 0.000 0.545 712 M N 1.246 120.614 119.600 -0.386 0.000 2.159 712 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 712 M C 2.971 178.925 176.300 -0.576 0.000 1.063 712 M CA 1.025 55.896 55.300 -0.715 0.000 1.110 712 M CB -1.272 30.343 32.600 -1.642 0.000 1.374 712 M HN 0.320 nan 8.290 nan 0.000 0.411 713 A N -0.893 121.710 122.820 -0.361 0.000 1.933 713 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 713 A C 2.163 179.709 177.584 -0.063 0.000 1.175 713 A CA 1.470 53.444 52.037 -0.106 0.000 0.628 713 A CB -1.070 17.876 19.000 -0.090 0.000 0.814 713 A HN 0.521 nan 8.150 nan 0.000 0.444 714 Y N 0.398 120.575 120.300 -0.205 0.000 2.163 714 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 714 Y C 1.958 177.748 175.900 -0.183 0.000 1.136 714 Y CA 1.809 59.803 58.100 -0.177 0.000 1.147 714 Y CB -0.292 38.043 38.460 -0.207 0.000 0.987 714 Y HN 0.200 nan 8.280 nan 0.000 0.509 715 L N -0.854 120.266 121.223 -0.171 0.000 2.046 715 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 715 L C 2.824 179.656 176.870 -0.064 0.000 1.077 715 L CA 1.661 56.376 54.840 -0.209 0.000 0.747 715 L CB -0.931 41.103 42.059 -0.043 0.000 0.896 715 L HN 0.248 nan 8.230 nan 0.000 0.432 716 S N -0.427 115.255 115.700 -0.029 0.000 2.356 716 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 716 S C 2.018 176.632 174.600 0.023 0.000 1.032 716 S CA 1.519 59.765 58.200 0.075 0.000 1.005 716 S CB -0.242 63.082 63.200 0.205 0.000 0.867 716 S HN 0.397 nan 8.310 nan 0.000 0.449 717 E N 0.628 120.802 120.200 -0.044 0.000 2.209 717 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 717 E C 1.738 178.284 176.600 -0.090 0.000 0.993 717 E CA 0.782 57.145 56.400 -0.061 0.000 0.819 717 E CB -0.054 29.594 29.700 -0.087 0.000 0.745 717 E HN 0.497 nan 8.360 nan 0.000 0.477 718 R N 0.217 120.626 120.500 -0.151 0.000 2.310 718 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 718 R C 0.015 176.340 176.300 0.043 0.000 0.933 718 R CA 0.090 56.131 56.100 -0.099 0.000 1.054 718 R CB 0.199 30.382 30.300 -0.195 0.000 0.985 718 R HN -0.074 nan 8.270 nan 0.000 0.489 719 K N -0.134 120.299 120.400 0.056 0.000 3.125 719 K HA -0.213 4.107 4.320 -0.000 0.000 0.268 719 K C -0.954 175.741 176.600 0.159 0.000 1.078 719 K CA 0.594 56.936 56.287 0.092 0.000 0.775 719 K CB -1.707 30.836 32.500 0.072 0.000 1.253 719 K HN 0.210 nan 8.250 nan 0.000 0.486 720 F N 0.019 119.983 119.950 0.024 0.000 2.427 720 F HA 0.510 5.037 4.527 -0.000 0.000 0.346 720 F C -0.082 175.765 175.800 0.078 0.000 1.120 720 F CA -1.090 56.948 58.000 0.064 0.000 1.033 720 F CB 1.172 40.213 39.000 0.068 0.000 1.126 720 F HN -0.171 nan 8.300 nan 0.000 0.462 721 V N 7.073 126.636 119.914 -0.585 0.000 2.350 721 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 721 V C 1.126 176.890 176.094 -0.551 0.000 1.028 721 V CA -0.408 61.696 62.300 -0.327 0.000 0.860 721 V CB 0.845 32.587 31.823 -0.133 0.000 0.990 721 V HN 0.890 nan 8.190 nan 0.000 0.453 722 H N 5.510 124.474 119.070 -0.176 0.000 2.326 722 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 722 H C 1.607 176.934 175.328 -0.002 0.000 1.081 722 H CA 2.198 58.258 56.048 0.019 0.000 1.334 722 H CB 0.355 30.216 29.762 0.164 0.000 1.385 722 H HN 0.742 nan 8.280 nan 0.000 0.504 723 R N -0.865 119.795 120.500 0.267 0.000 3.884 723 R HA -0.188 4.152 4.340 -0.000 0.000 0.464 723 R C -0.374 176.104 176.300 0.296 0.000 0.963 723 R CA 1.277 57.510 56.100 0.223 0.000 1.408 723 R CB -1.498 28.761 30.300 -0.069 0.000 2.054 723 R HN 0.347 nan 8.270 nan 0.000 0.522 724 D N 0.056 120.761 120.400 0.509 0.000 3.078 724 D HA 0.149 4.789 4.640 -0.000 0.000 0.363 724 D C -1.164 175.212 176.300 0.127 0.000 1.391 724 D CA -0.440 53.748 54.000 0.313 0.000 0.754 724 D CB 0.386 41.358 40.800 0.286 0.000 1.238 724 D HN 0.045 nan 8.370 nan 0.000 0.500 725 L N 1.642 122.841 121.223 -0.041 0.000 2.410 725 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 725 L C -0.490 176.270 176.870 -0.182 0.000 1.144 725 L CA 0.304 54.977 54.840 -0.280 0.000 0.863 725 L CB 0.482 42.488 42.059 -0.088 0.000 1.140 725 L HN 0.244 nan 8.230 nan 0.000 0.463 726 A N 2.436 125.097 122.820 -0.265 0.000 2.590 726 A HA 0.430 4.750 4.320 -0.000 0.000 0.294 726 A C 0.640 178.113 177.584 -0.186 0.000 1.046 726 A CA 0.034 51.848 52.037 -0.373 0.000 0.684 726 A CB 0.384 18.716 19.000 -1.113 0.000 1.279 726 A HN 0.860 nan 8.150 nan 0.000 0.415 727 T N -0.739 113.785 114.554 -0.051 0.000 2.849 727 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 727 T C 1.561 176.193 174.700 -0.113 0.000 1.066 727 T CA 1.809 63.890 62.100 -0.032 0.000 1.130 727 T CB -0.590 68.307 68.868 0.049 0.000 0.864 727 T HN 0.914 nan 8.240 nan 0.000 0.481 728 R N 1.406 121.742 120.500 -0.273 0.000 2.193 728 R HA 0.046 4.386 4.340 -0.000 0.000 0.229 728 R C 1.354 177.554 176.300 -0.166 0.000 1.110 728 R CA 1.366 57.224 56.100 -0.404 0.000 0.988 728 R CB -0.551 29.184 30.300 -0.941 0.000 0.871 728 R HN 0.310 nan 8.270 nan 0.000 0.458 729 N N 0.006 118.635 118.700 -0.118 0.000 2.235 729 N HA 0.112 4.852 4.740 -0.000 0.000 0.209 729 N C -0.794 174.734 175.510 0.030 0.000 1.122 729 N CA -0.040 53.017 53.050 0.011 0.000 0.845 729 N CB 0.495 39.023 38.487 0.067 0.000 1.004 729 N HN 0.155 nan 8.380 nan 0.000 0.499 730 C N 0.956 120.249 119.300 -0.011 0.000 2.391 730 C HA 0.610 5.070 4.460 -0.000 0.000 0.339 730 C C 0.294 175.276 174.990 -0.013 0.000 1.205 730 C CA -0.884 58.131 59.018 -0.005 0.000 1.937 730 C CB 0.892 28.622 27.740 -0.017 0.000 2.341 730 C HN 0.173 nan 8.230 nan 0.000 0.516 731 L N 2.225 123.432 121.223 -0.027 0.000 2.333 731 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 731 L C -0.669 176.136 176.870 -0.109 0.000 1.010 731 L CA -0.683 54.118 54.840 -0.065 0.000 0.818 731 L CB 1.497 43.510 42.059 -0.076 0.000 1.306 731 L HN 0.316 nan 8.230 nan 0.000 0.430 732 V N 0.770 120.595 119.914 -0.147 0.000 2.513 732 V HA 0.734 4.853 4.120 -0.000 0.000 0.299 732 V C 0.493 176.512 176.094 -0.125 0.000 1.035 732 V CA -0.333 61.828 62.300 -0.232 0.000 0.889 732 V CB 1.419 32.937 31.823 -0.507 0.000 0.988 732 V HN 0.925 nan 8.190 nan 0.000 0.440 733 G N 2.103 110.833 108.800 -0.116 0.000 2.938 733 G HA2 0.575 4.535 3.960 -0.000 0.000 0.258 733 G HA3 0.575 4.535 3.960 -0.000 0.000 0.258 733 G C -0.632 174.298 174.900 0.049 0.000 1.356 733 G CA -0.507 44.592 45.100 -0.002 0.000 1.052 733 G HN 0.630 nan 8.290 nan 0.000 0.550 734 E N -0.529 119.739 120.200 0.113 0.000 2.415 734 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 734 E C 0.751 177.321 176.600 -0.050 0.000 1.038 734 E CA 0.468 56.924 56.400 0.095 0.000 0.921 734 E CB 0.346 30.118 29.700 0.120 0.000 0.950 734 E HN 0.538 nan 8.360 nan 0.000 0.438 735 N N 3.389 122.032 118.700 -0.095 0.000 2.725 735 N HA -0.299 4.441 4.740 -0.000 0.000 0.249 735 N C -0.120 175.313 175.510 -0.129 0.000 1.103 735 N CA 1.277 54.271 53.050 -0.093 0.000 0.707 735 N CB -1.369 37.092 38.487 -0.044 0.000 1.043 735 N HN 0.770 nan 8.380 nan 0.000 0.553 736 M N -2.473 116.989 119.600 -0.230 0.000 2.576 736 M HA -0.264 4.216 4.480 -0.000 0.000 0.200 736 M C -1.134 175.047 176.300 -0.198 0.000 0.487 736 M CA 0.561 55.698 55.300 -0.272 0.000 0.553 736 M CB -1.332 31.169 32.600 -0.165 0.000 2.042 736 M HN 0.064 nan 8.290 nan 0.000 0.758 737 V N 1.042 120.860 119.914 -0.159 0.000 2.715 737 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 737 V C 0.471 176.483 176.094 -0.137 0.000 1.054 737 V CA -0.122 62.112 62.300 -0.110 0.000 1.077 737 V CB 1.531 33.310 31.823 -0.075 0.000 0.972 737 V HN 0.194 nan 8.190 nan 0.000 0.484 738 V N 5.656 125.508 119.914 -0.104 0.000 2.588 738 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 738 V C -0.205 175.850 176.094 -0.065 0.000 1.042 738 V CA -0.922 61.318 62.300 -0.100 0.000 0.877 738 V CB 1.929 33.701 31.823 -0.086 0.000 0.996 738 V HN 0.886 nan 8.190 nan 0.000 0.425 739 K N 4.361 124.728 120.400 -0.056 0.000 2.435 739 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 739 K C -1.246 175.346 176.600 -0.013 0.000 0.954 739 K CA -0.832 55.432 56.287 -0.038 0.000 0.820 739 K CB 3.027 35.510 32.500 -0.029 0.000 1.292 739 K HN 0.458 nan 8.250 nan 0.000 0.436 740 I N 1.574 122.140 120.570 -0.007 0.000 2.499 740 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 740 I C 0.110 176.274 176.117 0.079 0.000 0.992 740 I CA -0.151 61.167 61.300 0.031 0.000 1.297 740 I CB 1.521 39.532 38.000 0.019 0.000 1.410 740 I HN 0.781 nan 8.210 nan 0.000 0.507 741 A N 3.901 126.809 122.820 0.147 0.000 2.594 741 A HA 0.708 5.028 4.320 -0.000 0.000 0.307 741 A C -1.707 175.998 177.584 0.202 0.000 1.203 741 A CA -0.343 51.768 52.037 0.123 0.000 0.644 741 A CB 1.860 20.963 19.000 0.171 0.000 1.349 741 A HN 0.593 nan 8.150 nan 0.000 0.510 742 D N -1.323 119.094 120.400 0.029 0.000 2.684 742 D HA 0.282 4.922 4.640 -0.000 0.000 0.233 742 D C -1.094 175.156 176.300 -0.083 0.000 1.374 742 D CA -0.221 53.813 54.000 0.058 0.000 0.906 742 D CB -0.164 40.624 40.800 -0.020 0.000 1.526 742 D HN 0.190 nan 8.370 nan 0.000 0.518 743 F N 1.180 121.096 119.950 -0.058 0.000 2.811 743 F HA 0.249 4.776 4.527 -0.000 0.000 0.301 743 F C 2.184 178.031 175.800 0.079 0.000 1.151 743 F CA 0.919 58.896 58.000 -0.038 0.000 1.412 743 F CB 0.302 39.281 39.000 -0.035 0.000 1.113 743 F HN 0.581 nan 8.300 nan 0.000 0.579 744 G N 0.555 109.474 108.800 0.198 0.000 2.198 744 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 744 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 744 G C 0.900 175.873 174.900 0.122 0.000 1.025 744 G CA 0.575 45.756 45.100 0.135 0.000 0.769 744 G HN 0.463 nan 8.290 nan 0.000 0.507 745 L N -0.414 120.911 121.223 0.170 0.000 2.515 745 L HA 0.140 4.480 4.340 -0.000 0.000 0.223 745 L C 2.721 179.672 176.870 0.134 0.000 1.079 745 L CA 0.867 55.793 54.840 0.144 0.000 0.857 745 L CB -0.154 42.007 42.059 0.170 0.000 1.050 745 L HN 0.234 nan 8.230 nan 0.000 0.476 746 S N 0.398 116.208 115.700 0.183 0.000 2.374 746 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 746 S C 2.002 176.684 174.600 0.136 0.000 1.037 746 S CA 1.389 59.774 58.200 0.308 0.000 1.024 746 S CB -0.204 63.194 63.200 0.330 0.000 0.861 746 S HN 0.362 nan 8.310 nan 0.000 0.456 747 R N 1.125 121.452 120.500 -0.288 0.000 2.193 747 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 747 R C 2.132 178.332 176.300 -0.167 0.000 1.110 747 R CA 1.005 56.745 56.100 -0.600 0.000 0.988 747 R CB -0.206 29.698 30.300 -0.660 0.000 0.871 747 R HN 0.388 nan 8.270 nan 0.000 0.458 748 N N 0.844 119.512 118.700 -0.054 0.000 2.414 748 N HA 0.000 4.740 4.740 -0.000 0.000 0.189 748 N C 1.681 177.194 175.510 0.005 0.000 1.039 748 N CA 0.754 53.797 53.050 -0.012 0.000 0.889 748 N CB 0.212 38.697 38.487 -0.002 0.000 1.085 748 N HN 0.061 nan 8.380 nan 0.000 0.442 749 I N -0.192 120.378 120.570 0.001 0.000 2.439 749 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 749 I C 0.473 176.417 176.117 -0.289 0.000 1.139 749 I CA 0.885 62.099 61.300 -0.144 0.000 1.438 749 I CB -0.076 37.815 38.000 -0.182 0.000 1.085 749 I HN 0.093 nan 8.210 nan 0.000 0.427 750 Y N 0.259 120.643 120.300 0.140 0.000 2.722 750 Y HA 0.137 4.687 4.550 -0.000 0.000 0.314 750 Y C 2.018 178.107 175.900 0.314 0.000 1.008 750 Y CA -0.435 57.794 58.100 0.215 0.000 1.294 750 Y CB -0.034 38.568 38.460 0.237 0.000 1.231 750 Y HN 0.052 nan 8.280 nan 0.000 0.558 751 S N -0.472 115.403 115.700 0.291 0.000 2.420 751 S HA -0.289 4.181 4.470 -0.000 0.000 0.237 751 S C 2.174 177.006 174.600 0.387 0.000 1.023 751 S CA 1.208 59.584 58.200 0.293 0.000 0.991 751 S CB -0.228 63.062 63.200 0.150 0.000 0.792 751 S HN 0.467 nan 8.310 nan 0.000 0.488 752 A N 1.357 124.380 122.820 0.338 0.000 2.172 752 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 752 A C 1.571 179.411 177.584 0.427 0.000 1.154 752 A CA 1.234 53.460 52.037 0.315 0.000 0.701 752 A CB -0.427 18.715 19.000 0.237 0.000 0.789 752 A HN 0.483 nan 8.150 nan 0.000 0.465 753 D N -1.864 118.822 120.400 0.478 0.000 2.340 753 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 753 D C -0.691 175.649 176.300 0.065 0.000 1.039 753 D CA 0.555 54.770 54.000 0.359 0.000 0.866 753 D CB 0.053 40.913 40.800 0.099 0.000 0.913 753 D HN 0.499 nan 8.370 nan 0.000 0.523 754 Y N -0.608 119.895 120.300 0.340 0.000 2.446 754 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 754 Y C -0.610 175.424 175.900 0.223 0.000 0.984 754 Y CA -1.394 56.819 58.100 0.188 0.000 1.058 754 Y CB 1.195 39.732 38.460 0.128 0.000 1.220 754 Y HN -0.217 nan 8.280 nan 0.000 0.455 755 Y N 2.261 122.546 120.300 -0.025 0.000 2.331 755 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 755 Y C -0.185 175.747 175.900 0.053 0.000 0.992 755 Y CA -1.080 57.005 58.100 -0.025 0.000 1.121 755 Y CB 0.137 38.401 38.460 -0.327 0.000 1.184 755 Y HN 0.715 nan 8.280 nan 0.000 0.469 762 A N 1.521 124.338 122.820 -0.005 0.000 2.548 762 A HA 0.588 4.908 4.320 -0.000 0.000 0.247 762 A C 0.726 178.426 177.584 0.194 0.000 1.067 762 A CA 0.530 52.609 52.037 0.070 0.000 0.757 762 A CB -0.551 18.494 19.000 0.074 0.000 0.996 762 A HN 1.582 nan 8.150 nan 0.000 0.504 763 I N 0.867 121.566 120.570 0.214 0.000 2.646 763 I HA 0.581 4.751 4.170 -0.000 0.000 0.299 763 I C -2.447 173.737 176.117 0.112 0.000 1.036 763 I CA -2.925 58.503 61.300 0.213 0.000 1.074 763 I CB 2.675 40.750 38.000 0.126 0.000 1.258 763 I HN 0.337 nan 8.210 nan 0.000 0.430 764 P HA 0.138 nan 4.420 nan 0.000 0.226 764 P C 1.126 178.461 177.300 0.057 0.000 1.783 764 P CA -0.202 62.812 63.100 -0.143 0.000 0.980 764 P CB 0.114 31.685 31.700 -0.215 0.000 1.967 765 I N 1.526 122.032 120.570 -0.107 0.000 2.121 765 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 765 I C 2.208 178.243 176.117 -0.136 0.000 1.047 765 I CA 1.923 63.102 61.300 -0.202 0.000 1.308 765 I CB -1.018 36.729 38.000 -0.422 0.000 1.015 765 I HN 0.271 nan 8.210 nan 0.000 0.410 766 R N -1.019 119.455 120.500 -0.043 0.000 2.293 766 R HA -0.168 4.172 4.340 -0.000 0.000 0.219 766 R C 1.594 177.754 176.300 -0.233 0.000 1.091 766 R CA 0.898 56.897 56.100 -0.168 0.000 1.004 766 R CB -0.124 29.989 30.300 -0.312 0.000 0.865 766 R HN 0.532 nan 8.270 nan 0.000 0.469 767 W N -0.439 120.904 121.300 0.072 0.000 2.870 767 W HA 0.304 4.964 4.660 -0.000 0.000 0.358 767 W C -0.116 176.496 176.519 0.154 0.000 1.043 767 W CA -0.484 56.973 57.345 0.186 0.000 1.692 767 W CB 0.359 29.894 29.460 0.124 0.000 1.100 767 W HN -0.005 nan 8.180 nan 0.000 0.557 768 M N 2.364 122.008 119.600 0.072 0.000 2.318 768 M HA 0.271 4.751 4.480 -0.000 0.000 0.347 768 M C -2.046 173.755 176.300 -0.832 0.000 1.175 768 M CA -1.468 53.692 55.300 -0.234 0.000 1.075 768 M CB 1.278 33.749 32.600 -0.214 0.000 1.614 768 M HN -0.425 nan 8.290 nan 0.000 0.456 769 P HA 0.234 nan 4.420 nan 0.000 0.279 769 P C -2.427 174.357 177.300 -0.861 0.000 1.252 769 P CA -1.484 60.682 63.100 -1.557 0.000 0.811 769 P CB 0.423 31.663 31.700 -0.767 0.000 1.035 770 P HA -0.218 nan 4.420 nan 0.000 0.216 770 P C 1.424 178.636 177.300 -0.146 0.000 1.150 770 P CA 1.774 64.708 63.100 -0.277 0.000 0.843 770 P CB -0.138 31.602 31.700 0.067 0.000 0.787 771 E N 0.277 120.431 120.200 -0.076 0.000 2.153 771 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 771 E C 1.740 178.258 176.600 -0.136 0.000 0.988 771 E CA 1.343 57.786 56.400 0.072 0.000 0.811 771 E CB -1.011 28.723 29.700 0.056 0.000 0.746 771 E HN 0.182 nan 8.360 nan 0.000 0.466 772 S N 1.016 116.492 115.700 -0.374 0.000 2.362 772 S HA 0.059 4.529 4.470 -0.000 0.000 0.221 772 S C 2.157 176.466 174.600 -0.486 0.000 1.032 772 S CA 0.834 58.657 58.200 -0.629 0.000 0.973 772 S CB -0.184 62.551 63.200 -0.775 0.000 0.849 772 S HN 0.240 nan 8.310 nan 0.000 0.465 773 I N 0.307 120.547 120.570 -0.551 0.000 2.142 773 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 773 I C 1.666 177.352 176.117 -0.718 0.000 1.078 773 I CA 1.618 62.498 61.300 -0.699 0.000 1.343 773 I CB -0.349 36.985 38.000 -1.109 0.000 1.046 773 I HN 0.246 nan 8.210 nan 0.000 0.405 774 F N -1.374 118.357 119.950 -0.364 0.000 2.619 774 F HA 0.019 4.546 4.527 -0.000 0.000 0.293 774 F C 1.278 176.660 175.800 -0.697 0.000 1.119 774 F CA 0.366 58.025 58.000 -0.568 0.000 1.445 774 F CB 0.056 38.567 39.000 -0.815 0.000 1.119 774 F HN -0.041 nan 8.300 nan 0.000 0.573 775 Y N -0.982 119.345 120.300 0.045 0.000 2.641 775 Y HA 0.215 4.765 4.550 -0.000 0.000 0.248 775 Y C 0.524 176.412 175.900 -0.019 0.000 1.170 775 Y CA -0.779 57.334 58.100 0.022 0.000 1.201 775 Y CB -0.098 38.373 38.460 0.018 0.000 1.232 775 Y HN -0.042 nan 8.280 nan 0.000 0.537 776 N N 1.992 120.702 118.700 0.016 0.000 2.716 776 N HA -0.275 4.465 4.740 -0.000 0.000 0.250 776 N C -0.288 175.244 175.510 0.038 0.000 1.033 776 N CA 0.421 53.497 53.050 0.043 0.000 0.727 776 N CB -0.453 38.117 38.487 0.139 0.000 0.950 776 N HN 0.466 nan 8.380 nan 0.000 0.541 777 R N 1.109 121.515 120.500 -0.156 0.000 2.346 777 R HA 0.430 4.770 4.340 -0.000 0.000 0.311 777 R C -1.232 174.865 176.300 -0.338 0.000 0.983 777 R CA -0.493 55.550 56.100 -0.094 0.000 0.880 777 R CB 0.557 30.846 30.300 -0.017 0.000 1.100 777 R HN 0.222 nan 8.270 nan 0.000 0.453 778 Y N 2.687 123.003 120.300 0.028 0.000 2.327 778 Y HA 0.289 4.839 4.550 -0.000 0.000 0.325 778 Y C 0.077 175.993 175.900 0.025 0.000 0.999 778 Y CA -0.491 57.623 58.100 0.025 0.000 1.195 778 Y CB 2.264 40.730 38.460 0.009 0.000 1.132 778 Y HN 0.690 nan 8.280 nan 0.000 0.455 779 T N -2.941 111.705 114.554 0.154 0.000 2.804 779 T HA 0.288 4.638 4.350 -0.000 0.000 0.290 779 T C 0.789 175.577 174.700 0.146 0.000 1.099 779 T CA -0.640 61.532 62.100 0.119 0.000 1.011 779 T CB 1.469 70.387 68.868 0.083 0.000 1.291 779 T HN 0.324 nan 8.240 nan 0.000 0.523 780 T N 0.643 115.282 114.554 0.141 0.000 2.833 780 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 780 T C 1.583 176.396 174.700 0.188 0.000 1.054 780 T CA 1.811 64.037 62.100 0.211 0.000 1.135 780 T CB -0.417 68.579 68.868 0.213 0.000 0.869 780 T HN 0.733 nan 8.240 nan 0.000 0.466 781 E N 0.987 121.252 120.200 0.109 0.000 2.150 781 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 781 E C 2.475 179.164 176.600 0.147 0.000 0.985 781 E CA 0.936 57.380 56.400 0.073 0.000 0.814 781 E CB -0.127 29.608 29.700 0.059 0.000 0.752 781 E HN 0.335 nan 8.360 nan 0.000 0.466 782 S N 0.886 116.682 115.700 0.159 0.000 2.368 782 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 782 S C 1.314 176.092 174.600 0.297 0.000 1.029 782 S CA 1.166 59.470 58.200 0.174 0.000 0.988 782 S CB -0.219 63.036 63.200 0.093 0.000 0.838 782 S HN 0.257 nan 8.310 nan 0.000 0.462 783 D N 1.211 121.808 120.400 0.328 0.000 2.178 783 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 783 D C 1.967 178.579 176.300 0.520 0.000 0.980 783 D CA 0.571 54.838 54.000 0.445 0.000 0.842 783 D CB -0.366 40.740 40.800 0.510 0.000 0.948 783 D HN 0.196 nan 8.370 nan 0.000 0.472 784 V N 0.828 120.903 119.914 0.268 0.000 2.407 784 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 784 V C 2.178 178.432 176.094 0.267 0.000 1.055 784 V CA 1.202 63.498 62.300 -0.007 0.000 1.049 784 V CB -0.453 31.180 31.823 -0.316 0.000 0.662 784 V HN 0.388 nan 8.190 nan 0.000 0.455 785 W N 1.370 122.780 121.300 0.183 0.000 2.335 785 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 785 W C 2.490 179.258 176.519 0.414 0.000 1.213 785 W CA 2.388 59.917 57.345 0.308 0.000 1.274 785 W CB -0.597 29.026 29.460 0.271 0.000 1.148 785 W HN 0.292 nan 8.180 nan 0.000 0.498 786 A N -0.377 122.900 122.820 0.761 0.000 1.978 786 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 786 A C 1.864 179.789 177.584 0.568 0.000 1.170 786 A CA 1.737 54.193 52.037 0.698 0.000 0.636 786 A CB -1.578 17.766 19.000 0.572 0.000 0.810 786 A HN 0.505 nan 8.150 nan 0.000 0.448 787 Y N 0.746 121.289 120.300 0.405 0.000 2.242 787 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 787 Y C 2.392 178.422 175.900 0.217 0.000 1.137 787 Y CA 1.240 59.539 58.100 0.332 0.000 1.181 787 Y CB -0.633 38.079 38.460 0.419 0.000 0.989 787 Y HN 0.239 nan 8.280 nan 0.000 0.527 788 G N -0.581 108.295 108.800 0.126 0.000 2.418 788 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 788 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 788 G C 1.648 176.654 174.900 0.176 0.000 1.158 788 G CA 1.390 46.361 45.100 -0.215 0.000 0.771 788 G HN 0.351 nan 8.290 nan 0.000 0.545 789 V N 0.516 120.719 119.914 0.482 0.000 2.427 789 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 789 V C 2.985 179.299 176.094 0.368 0.000 1.051 789 V CA 1.281 63.826 62.300 0.409 0.000 1.048 789 V CB -0.368 31.530 31.823 0.125 0.000 0.666 789 V HN 0.237 nan 8.190 nan 0.000 0.456 790 V N -0.134 119.948 119.914 0.281 0.000 2.332 790 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 790 V C 2.347 178.475 176.094 0.057 0.000 1.055 790 V CA 1.935 64.338 62.300 0.171 0.000 1.038 790 V CB -0.497 31.318 31.823 -0.014 0.000 0.651 790 V HN 0.449 nan 8.190 nan 0.000 0.450 791 L N -1.688 119.486 121.223 -0.082 0.000 2.042 791 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 791 L C 2.307 179.312 176.870 0.226 0.000 1.076 791 L CA 2.288 57.135 54.840 0.012 0.000 0.749 791 L CB -0.536 41.475 42.059 -0.081 0.000 0.893 791 L HN 0.534 nan 8.230 nan 0.000 0.432 792 W N 1.344 122.709 121.300 0.109 0.000 2.355 792 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 792 W C 2.469 179.049 176.519 0.103 0.000 1.206 792 W CA 1.727 59.163 57.345 0.151 0.000 1.284 792 W CB -0.016 29.554 29.460 0.184 0.000 1.145 792 W HN 0.088 nan 8.180 nan 0.000 0.502 793 E N 0.089 120.518 120.200 0.383 0.000 2.058 793 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 793 E C 2.105 178.675 176.600 -0.050 0.000 0.997 793 E CA 2.043 58.575 56.400 0.219 0.000 0.801 793 E CB -0.574 29.320 29.700 0.323 0.000 0.746 793 E HN 0.369 nan 8.360 nan 0.000 0.450 794 I N 0.108 120.645 120.570 -0.055 0.000 2.163 794 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 794 I C 1.851 177.624 176.117 -0.572 0.000 1.085 794 I CA 1.283 62.430 61.300 -0.255 0.000 1.347 794 I CB -0.215 37.653 38.000 -0.219 0.000 1.044 794 I HN 0.049 nan 8.210 nan 0.000 0.408 795 F N 0.069 119.782 119.950 -0.394 0.000 2.811 795 F HA -0.001 4.526 4.527 -0.000 0.000 0.301 795 F C 2.074 177.511 175.800 -0.605 0.000 1.151 795 F CA 0.457 58.156 58.000 -0.501 0.000 1.412 795 F CB -0.073 38.727 39.000 -0.334 0.000 1.113 795 F HN -0.083 nan 8.300 nan 0.000 0.579 796 S N -1.797 113.590 115.700 -0.521 0.000 2.554 796 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 796 S C -0.418 174.068 174.600 -0.189 0.000 0.980 796 S CA -0.308 57.591 58.200 -0.502 0.000 0.939 796 S CB -0.397 62.164 63.200 -1.064 0.000 0.832 796 S HN 0.387 nan 8.310 nan 0.000 0.486 797 Y N 0.900 121.080 120.300 -0.200 0.000 3.589 797 Y HA -0.254 4.296 4.550 -0.000 0.000 0.218 797 Y C 1.336 177.189 175.900 -0.078 0.000 1.234 797 Y CA 0.631 58.646 58.100 -0.141 0.000 1.576 797 Y CB -2.051 36.323 38.460 -0.143 0.000 1.487 797 Y HN 0.439 nan 8.280 nan 0.000 0.616 798 G N -2.090 106.735 108.800 0.042 0.000 2.195 798 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 798 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 798 G C 0.016 175.004 174.900 0.146 0.000 0.984 798 G CA -0.235 44.932 45.100 0.111 0.000 0.633 798 G HN 0.313 nan 8.290 nan 0.000 0.525 799 L N 1.106 122.390 121.223 0.101 0.000 2.483 799 L HA 0.307 4.647 4.340 -0.000 0.000 0.276 799 L C 1.165 178.221 176.870 0.311 0.000 1.213 799 L CA 0.390 55.303 54.840 0.122 0.000 0.843 799 L CB 0.701 42.787 42.059 0.044 0.000 1.107 799 L HN 0.447 nan 8.230 nan 0.000 0.487 800 Q N 5.519 125.461 119.800 0.237 0.000 2.297 800 Q HA 0.164 4.504 4.340 -0.000 0.000 0.267 800 Q C -2.148 173.957 176.000 0.176 0.000 1.006 800 Q CA -1.552 54.416 55.803 0.276 0.000 0.896 800 Q CB 0.834 29.740 28.738 0.281 0.000 1.186 800 Q HN 0.350 nan 8.270 nan 0.000 0.392 801 P HA -0.101 nan 4.420 nan 0.000 0.269 801 P C -1.082 175.917 177.300 -0.502 0.000 1.215 801 P CA 0.288 62.860 63.100 -0.880 0.000 0.780 801 P CB 0.255 31.179 31.700 -1.293 0.000 0.898 802 Y N -2.337 117.661 120.300 -0.503 0.000 3.689 802 Y HA -0.254 4.296 4.550 -0.000 0.000 0.221 802 Y C 0.429 176.231 175.900 -0.163 0.000 1.247 802 Y CA 0.364 58.246 58.100 -0.363 0.000 1.671 802 Y CB -3.328 34.900 38.460 -0.388 0.000 1.521 802 Y HN 0.335 nan 8.280 nan 0.000 0.632 803 Y N 1.243 121.499 120.300 -0.074 0.000 2.620 803 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 803 Y C 1.379 177.267 175.900 -0.021 0.000 1.186 803 Y CA 1.172 59.269 58.100 -0.004 0.000 1.467 803 Y CB 0.757 39.252 38.460 0.059 0.000 1.262 803 Y HN 0.496 nan 8.280 nan 0.000 0.550 804 G N 4.258 112.662 108.800 -0.660 0.000 2.308 804 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 804 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 804 G C 0.152 174.882 174.900 -0.284 0.000 1.032 804 G CA 0.055 44.825 45.100 -0.551 0.000 0.623 804 G HN 0.610 nan 8.290 nan 0.000 0.506 805 M N 1.755 121.230 119.600 -0.208 0.000 2.274 805 M HA 0.629 5.109 4.480 -0.000 0.000 0.344 805 M C 0.840 177.039 176.300 -0.169 0.000 1.161 805 M CA 0.148 55.346 55.300 -0.171 0.000 1.126 805 M CB 1.551 34.041 32.600 -0.184 0.000 1.522 805 M HN 0.504 nan 8.290 nan 0.000 0.461 806 A N 1.317 124.042 122.820 -0.159 0.000 2.272 806 A HA 0.221 4.541 4.320 -0.000 0.000 0.275 806 A C 0.600 178.062 177.584 -0.204 0.000 1.096 806 A CA -0.201 51.731 52.037 -0.176 0.000 0.822 806 A CB 0.028 18.961 19.000 -0.112 0.000 1.088 806 A HN 1.031 nan 8.150 nan 0.000 0.495 807 H N -0.468 118.465 119.070 -0.228 0.000 2.352 807 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 807 H C 1.669 176.611 175.328 -0.643 0.000 1.097 807 H CA 1.961 57.752 56.048 -0.428 0.000 1.311 807 H CB 0.253 29.719 29.762 -0.493 0.000 1.377 807 H HN 0.841 nan 8.280 nan 0.000 0.504 808 E N 0.692 120.603 120.200 -0.481 0.000 2.077 808 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 808 E C 2.005 178.057 176.600 -0.914 0.000 0.989 808 E CA 1.179 57.178 56.400 -0.669 0.000 0.800 808 E CB 0.025 29.531 29.700 -0.322 0.000 0.746 808 E HN 0.532 nan 8.360 nan 0.000 0.452 809 E N -0.025 119.909 120.200 -0.444 0.000 2.153 809 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 809 E C 2.015 178.450 176.600 -0.275 0.000 0.988 809 E CA 0.965 57.224 56.400 -0.235 0.000 0.811 809 E CB 0.078 29.724 29.700 -0.089 0.000 0.746 809 E HN 0.092 nan 8.360 nan 0.000 0.466 810 V N 1.392 121.076 119.914 -0.383 0.000 2.358 810 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 810 V C 2.212 178.060 176.094 -0.410 0.000 1.047 810 V CA 1.430 63.443 62.300 -0.477 0.000 1.035 810 V CB -0.368 31.109 31.823 -0.577 0.000 0.658 810 V HN 0.275 nan 8.190 nan 0.000 0.452 811 I N -0.840 119.441 120.570 -0.483 0.000 2.208 811 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 811 I C 2.501 178.562 176.117 -0.094 0.000 1.097 811 I CA 1.857 62.934 61.300 -0.371 0.000 1.363 811 I CB -0.466 37.244 38.000 -0.483 0.000 1.051 811 I HN 0.291 nan 8.210 nan 0.000 0.413 812 Y N -0.524 119.769 120.300 -0.012 0.000 2.163 812 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 812 Y C 2.494 178.413 175.900 0.032 0.000 1.136 812 Y CA 0.797 58.908 58.100 0.018 0.000 1.147 812 Y CB -1.545 36.920 38.460 0.007 0.000 0.987 812 Y HN 0.132 nan 8.280 nan 0.000 0.509 813 Y N 0.347 120.665 120.300 0.030 0.000 2.165 813 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 813 Y C 2.344 178.228 175.900 -0.026 0.000 1.155 813 Y CA 1.681 59.770 58.100 -0.018 0.000 1.164 813 Y CB -0.475 37.929 38.460 -0.093 0.000 0.978 813 Y HN -0.091 nan 8.280 nan 0.000 0.513 814 V N 0.552 120.482 119.914 0.028 0.000 2.453 814 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 814 V C 2.460 178.580 176.094 0.044 0.000 1.048 814 V CA 2.042 64.340 62.300 -0.002 0.000 1.049 814 V CB -0.624 31.155 31.823 -0.072 0.000 0.672 814 V HN 0.319 nan 8.190 nan 0.000 0.457 815 R N 0.158 120.720 120.500 0.103 0.000 2.148 815 R HA -0.145 4.195 4.340 -0.000 0.000 0.227 815 R C 1.488 177.787 176.300 -0.002 0.000 1.103 815 R CA 1.440 57.598 56.100 0.097 0.000 0.983 815 R CB -0.149 30.207 30.300 0.093 0.000 0.874 815 R HN 0.458 nan 8.270 nan 0.000 0.451 816 D N -0.789 119.597 120.400 -0.023 0.000 2.363 816 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 816 D C 0.905 177.153 176.300 -0.087 0.000 1.020 816 D CA 1.064 55.026 54.000 -0.063 0.000 0.892 816 D CB 0.472 41.227 40.800 -0.076 0.000 0.900 816 D HN 0.510 nan 8.370 nan 0.000 0.531 817 G N 0.708 109.466 108.800 -0.070 0.000 2.141 817 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 817 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 817 G C 0.206 175.035 174.900 -0.120 0.000 0.982 817 G CA -0.384 44.691 45.100 -0.041 0.000 0.662 817 G HN 0.225 nan 8.290 nan 0.000 0.527 818 N N 0.323 118.828 118.700 -0.325 0.000 2.493 818 N HA 0.743 5.483 4.740 -0.000 0.000 0.275 818 N C 0.701 176.016 175.510 -0.324 0.000 1.186 818 N CA 0.494 53.215 53.050 -0.549 0.000 0.978 818 N CB 1.578 39.186 38.487 -1.466 0.000 1.184 818 N HN 0.753 nan 8.380 nan 0.000 0.487 819 I N -2.784 117.732 120.570 -0.091 0.000 3.264 819 I HA 0.493 4.663 4.170 -0.000 0.000 0.315 819 I C -0.503 175.658 176.117 0.072 0.000 1.154 819 I CA -1.130 60.154 61.300 -0.027 0.000 0.962 819 I CB 1.191 39.136 38.000 -0.093 0.000 1.265 819 I HN 0.137 nan 8.210 nan 0.000 0.463 820 L N 2.387 123.369 121.223 -0.400 0.000 2.467 820 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 820 L C 0.819 177.755 176.870 0.111 0.000 1.205 820 L CA -0.039 54.529 54.840 -0.453 0.000 0.828 820 L CB 0.637 41.992 42.059 -1.173 0.000 1.101 820 L HN 0.835 nan 8.230 nan 0.000 0.479 821 A N 1.729 124.661 122.820 0.186 0.000 2.272 821 A HA 0.273 4.593 4.320 -0.000 0.000 0.275 821 A C -0.350 177.391 177.584 0.262 0.000 1.096 821 A CA -0.487 51.697 52.037 0.246 0.000 0.822 821 A CB 0.754 19.837 19.000 0.138 0.000 1.088 821 A HN 0.819 nan 8.150 nan 0.000 0.495 822 C N 1.660 120.762 119.300 -0.330 0.000 2.576 822 C HA 0.534 4.993 4.460 -0.000 0.000 0.401 822 C C -2.147 172.723 174.990 -0.199 0.000 1.314 822 C CA -1.655 56.992 59.018 -0.620 0.000 1.855 822 C CB -0.726 26.285 27.740 -1.215 0.000 2.537 822 C HN 0.644 nan 8.230 nan 0.000 0.578 823 P HA 0.126 nan 4.420 nan 0.000 0.269 823 P C -0.524 176.696 177.300 -0.133 0.000 1.209 823 P CA 0.226 63.206 63.100 -0.200 0.000 0.776 823 P CB 0.413 31.900 31.700 -0.355 0.000 0.876 824 E N 2.672 122.822 120.200 -0.083 0.000 2.417 824 E HA -0.040 4.310 4.350 -0.000 0.000 0.261 824 E C 0.333 176.926 176.600 -0.013 0.000 1.000 824 E CA 0.540 56.914 56.400 -0.044 0.000 0.919 824 E CB -0.289 29.401 29.700 -0.017 0.000 0.955 824 E HN 0.407 nan 8.360 nan 0.000 0.455 825 N N -0.506 118.184 118.700 -0.017 0.000 2.984 825 N HA -0.194 4.546 4.740 -0.000 0.000 0.227 825 N C -0.332 175.185 175.510 0.011 0.000 0.903 825 N CA 0.954 54.015 53.050 0.018 0.000 0.995 825 N CB -1.731 36.800 38.487 0.074 0.000 1.065 825 N HN 0.561 nan 8.380 nan 0.000 0.585 826 C N 3.170 122.419 119.300 -0.085 0.000 2.442 826 C HA 0.357 4.817 4.460 -0.000 0.000 0.362 826 C C -1.708 173.111 174.990 -0.286 0.000 1.242 826 C CA -1.927 56.907 59.018 -0.307 0.000 1.741 826 C CB -0.454 27.061 27.740 -0.374 0.000 2.378 826 C HN 0.260 nan 8.230 nan 0.000 0.549 827 P HA -0.089 nan 4.420 nan 0.000 0.261 827 P C 0.791 178.006 177.300 -0.141 0.000 1.173 827 P CA 0.279 63.276 63.100 -0.172 0.000 0.760 827 P CB 0.471 32.081 31.700 -0.149 0.000 0.783 828 L N 4.478 125.660 121.223 -0.069 0.000 2.043 828 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 828 L C 2.334 179.204 176.870 -0.001 0.000 1.075 828 L CA 1.967 56.806 54.840 -0.002 0.000 0.752 828 L CB -1.025 41.035 42.059 0.002 0.000 0.891 828 L HN 0.396 nan 8.230 nan 0.000 0.432 829 E N -1.042 119.133 120.200 -0.041 0.000 2.118 829 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 829 E C 2.069 178.619 176.600 -0.082 0.000 0.992 829 E CA 1.366 57.735 56.400 -0.053 0.000 0.804 829 E CB -0.297 29.373 29.700 -0.050 0.000 0.741 829 E HN 0.375 nan 8.360 nan 0.000 0.458 830 L N -0.051 121.100 121.223 -0.119 0.000 2.095 830 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 830 L C 2.135 178.912 176.870 -0.156 0.000 1.080 830 L CA 1.486 56.224 54.840 -0.169 0.000 0.759 830 L CB -0.601 41.264 42.059 -0.322 0.000 0.914 830 L HN 0.099 nan 8.230 nan 0.000 0.439 831 Y N 0.555 120.718 120.300 -0.230 0.000 2.224 831 Y HA -0.241 4.308 4.550 -0.000 0.000 0.289 831 Y C 2.282 178.075 175.900 -0.180 0.000 1.146 831 Y CA 2.086 60.078 58.100 -0.179 0.000 1.182 831 Y CB -0.539 37.859 38.460 -0.103 0.000 0.983 831 Y HN 0.402 nan 8.280 nan 0.000 0.524 832 N N -0.080 118.513 118.700 -0.178 0.000 2.223 832 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 832 N C 1.934 177.263 175.510 -0.302 0.000 1.016 832 N CA 0.912 53.821 53.050 -0.237 0.000 0.863 832 N CB -0.195 38.229 38.487 -0.105 0.000 0.983 832 N HN 0.381 nan 8.380 nan 0.000 0.429 833 L N 0.815 121.874 121.223 -0.274 0.000 2.056 833 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 833 L C 2.191 178.788 176.870 -0.455 0.000 1.078 833 L CA 0.945 55.623 54.840 -0.270 0.000 0.749 833 L CB -0.079 41.879 42.059 -0.168 0.000 0.901 833 L HN 0.249 nan 8.230 nan 0.000 0.433 834 M N -0.806 118.414 119.600 -0.633 0.000 2.080 834 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 834 M C 2.359 177.787 176.300 -1.453 0.000 1.068 834 M CA 1.844 56.423 55.300 -1.200 0.000 1.109 834 M CB -0.516 31.322 32.600 -1.270 0.000 1.342 834 M HN 0.198 nan 8.290 nan 0.000 0.405 835 R N 0.397 120.329 120.500 -0.946 0.000 2.103 835 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 835 R C 2.134 178.200 176.300 -0.389 0.000 1.142 835 R CA 1.422 57.206 56.100 -0.527 0.000 0.960 835 R CB -0.713 29.349 30.300 -0.396 0.000 0.858 835 R HN 0.416 nan 8.270 nan 0.000 0.439 836 L N -0.249 120.747 121.223 -0.377 0.000 2.083 836 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 836 L C 2.596 179.302 176.870 -0.272 0.000 1.083 836 L CA 0.981 55.669 54.840 -0.253 0.000 0.752 836 L CB -0.506 41.427 42.059 -0.210 0.000 0.899 836 L HN 0.332 nan 8.230 nan 0.000 0.433 837 C N -1.128 117.902 119.300 -0.450 0.000 2.432 837 C HA -0.134 4.326 4.460 -0.000 0.000 0.280 837 C C 1.754 176.522 174.990 -0.370 0.000 1.353 837 C CA -0.038 58.732 59.018 -0.414 0.000 1.766 837 C CB -0.962 26.454 27.740 -0.540 0.000 1.924 837 C HN 0.636 nan 8.230 nan 0.000 0.509 838 W N 1.454 122.436 121.300 -0.530 0.000 3.269 838 W HA 0.352 5.012 4.660 -0.000 0.000 0.413 838 W C 0.415 176.742 176.519 -0.320 0.000 1.057 838 W CA -0.836 55.909 57.345 -1.000 0.000 1.953 838 W CB -1.302 27.450 29.460 -1.180 0.000 1.053 838 W HN 0.169 nan 8.180 nan 0.000 0.753 839 S N 0.874 116.629 115.700 0.092 0.000 2.564 839 S HA 0.016 4.486 4.470 -0.000 0.000 0.278 839 S C 1.575 176.360 174.600 0.308 0.000 1.333 839 S CA -0.184 58.104 58.200 0.147 0.000 1.048 839 S CB 2.056 65.297 63.200 0.069 0.000 0.900 839 S HN 0.266 nan 8.310 nan 0.000 0.505 840 K N 1.719 122.273 120.400 0.257 0.000 2.057 840 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 840 K C 0.559 177.268 176.600 0.182 0.000 1.049 840 K CA 0.867 57.305 56.287 0.253 0.000 0.931 840 K CB -0.070 32.528 32.500 0.164 0.000 0.714 840 K HN 0.468 nan 8.250 nan 0.000 0.440 841 L N 2.000 123.300 121.223 0.128 0.000 2.315 841 L HA 0.196 4.536 4.340 -0.000 0.000 0.283 841 L C -2.169 174.757 176.870 0.094 0.000 1.089 841 L CA -1.794 53.099 54.840 0.087 0.000 0.833 841 L CB 1.385 43.476 42.059 0.053 0.000 1.170 841 L HN -0.016 nan 8.230 nan 0.000 0.442 842 P HA -0.235 nan 4.420 nan 0.000 0.216 842 P C 1.248 178.578 177.300 0.050 0.000 1.154 842 P CA 2.132 65.282 63.100 0.085 0.000 0.865 842 P CB 0.154 31.892 31.700 0.062 0.000 0.789 843 A N -0.528 122.312 122.820 0.033 0.000 2.076 843 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 843 A C 1.816 179.404 177.584 0.007 0.000 1.160 843 A CA 1.853 53.899 52.037 0.015 0.000 0.653 843 A CB -1.195 17.811 19.000 0.011 0.000 0.801 843 A HN 0.125 nan 8.150 nan 0.000 0.455 844 D N -0.487 119.923 120.400 0.017 0.000 2.355 844 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 844 D C 0.626 176.916 176.300 -0.017 0.000 1.004 844 D CA 0.288 54.290 54.000 0.003 0.000 0.880 844 D CB 0.006 40.815 40.800 0.015 0.000 0.911 844 D HN 0.461 nan 8.370 nan 0.000 0.528 845 R N 1.242 121.733 120.500 -0.014 0.000 2.539 845 R HA 0.305 4.645 4.340 -0.000 0.000 0.275 845 R C -2.218 174.022 176.300 -0.100 0.000 1.077 845 R CA -1.349 54.717 56.100 -0.057 0.000 1.097 845 R CB 0.121 30.404 30.300 -0.028 0.000 1.018 845 R HN -0.084 nan 8.270 nan 0.000 0.483 846 P HA -0.033 nan 4.420 nan 0.000 0.270 846 P C -0.562 176.615 177.300 -0.206 0.000 1.223 846 P CA -0.169 62.842 63.100 -0.149 0.000 0.785 846 P CB 0.665 32.271 31.700 -0.157 0.000 0.923 847 S N 0.230 115.839 115.700 -0.152 0.000 2.652 847 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 847 S C 0.729 175.226 174.600 -0.172 0.000 1.243 847 S CA -0.326 57.786 58.200 -0.147 0.000 0.999 847 S CB 0.091 63.267 63.200 -0.041 0.000 0.973 847 S HN 0.176 nan 8.310 nan 0.000 0.544 848 F N 0.232 120.147 119.950 -0.059 0.000 2.293 848 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 848 F C 2.632 178.399 175.800 -0.055 0.000 1.086 848 F CA 0.053 57.988 58.000 -0.108 0.000 1.375 848 F CB -0.942 37.990 39.000 -0.114 0.000 1.045 848 F HN 0.637 nan 8.300 nan 0.000 0.516 849 C N -0.841 118.547 119.300 0.146 0.000 2.432 849 C HA -0.175 4.284 4.460 -0.000 0.000 0.277 849 C C 2.989 178.038 174.990 0.098 0.000 1.249 849 C CA 1.596 60.687 59.018 0.120 0.000 1.725 849 C CB -1.230 26.557 27.740 0.078 0.000 2.028 849 C HN 0.421 nan 8.230 nan 0.000 0.477 850 S N 1.022 116.744 115.700 0.037 0.000 2.356 850 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 850 S C 1.626 176.228 174.600 0.002 0.000 1.032 850 S CA 1.467 59.670 58.200 0.004 0.000 1.005 850 S CB -0.422 62.760 63.200 -0.030 0.000 0.867 850 S HN 0.570 nan 8.310 nan 0.000 0.449 851 I N 0.935 121.499 120.570 -0.010 0.000 2.208 851 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 851 I C 2.541 178.692 176.117 0.056 0.000 1.097 851 I CA 1.750 63.042 61.300 -0.012 0.000 1.363 851 I CB -0.473 37.463 38.000 -0.107 0.000 1.051 851 I HN 0.326 nan 8.210 nan 0.000 0.413 852 H N 1.282 120.350 119.070 -0.004 0.000 2.321 852 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 852 H C 2.406 177.743 175.328 0.015 0.000 1.087 852 H CA 2.592 58.646 56.048 0.011 0.000 1.319 852 H CB -0.176 29.594 29.762 0.014 0.000 1.379 852 H HN 0.169 nan 8.280 nan 0.000 0.501 853 R N 1.075 121.529 120.500 -0.078 0.000 2.081 853 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 853 R C 2.682 178.915 176.300 -0.112 0.000 1.131 853 R CA 1.695 57.715 56.100 -0.133 0.000 0.960 853 R CB -1.585 28.691 30.300 -0.040 0.000 0.856 853 R HN 0.549 nan 8.270 nan 0.000 0.436 854 I N 0.441 120.976 120.570 -0.059 0.000 2.179 854 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 854 I C 2.560 178.654 176.117 -0.037 0.000 1.088 854 I CA 1.563 62.838 61.300 -0.042 0.000 1.357 854 I CB -0.279 37.704 38.000 -0.027 0.000 1.051 854 I HN 0.228 nan 8.210 nan 0.000 0.409 855 L N 0.003 121.213 121.223 -0.021 0.000 2.093 855 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 855 L C 2.673 179.517 176.870 -0.044 0.000 1.085 855 L CA 1.247 56.093 54.840 0.011 0.000 0.755 855 L CB -0.526 41.587 42.059 0.089 0.000 0.904 855 L HN 0.324 nan 8.230 nan 0.000 0.435 856 Q N 0.204 119.912 119.800 -0.154 0.000 2.061 856 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 856 Q C 2.621 178.563 176.000 -0.097 0.000 0.984 856 Q CA 2.727 58.415 55.803 -0.191 0.000 0.846 856 Q CB 0.006 28.522 28.738 -0.370 0.000 0.902 856 Q HN 0.453 nan 8.270 nan 0.000 0.421 857 R N 1.035 121.485 120.500 -0.082 0.000 2.070 857 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 857 R C 2.076 178.359 176.300 -0.029 0.000 1.137 857 R CA 1.966 58.037 56.100 -0.049 0.000 0.945 857 R CB -1.808 28.466 30.300 -0.043 0.000 0.845 857 R HN 0.711 nan 8.270 nan 0.000 0.430 858 M N -0.654 118.934 119.600 -0.021 0.000 2.748 858 M HA 0.106 4.586 4.480 -0.000 0.000 0.241 858 M C 1.199 177.504 176.300 0.009 0.000 1.080 858 M CA 0.946 56.243 55.300 -0.005 0.000 1.068 858 M CB -0.526 32.074 32.600 -0.001 0.000 1.536 858 M HN 0.216 nan 8.290 nan 0.000 0.540 859 C N 1.342 120.643 119.300 0.001 0.000 2.791 859 C HA 0.381 4.841 4.460 -0.000 0.000 0.270 859 C C 1.585 176.577 174.990 0.003 0.000 1.257 859 C CA 0.664 59.688 59.018 0.010 0.000 1.699 859 C CB -1.309 26.434 27.740 0.005 0.000 1.904 859 C HN 0.734 nan 8.230 nan 0.000 0.603 860 E N 0.000 120.197 120.200 -0.005 0.000 2.725 860 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 860 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 860 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 860 E HN 0.000 nan 8.360 nan 0.000 0.440