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 1t9r_1_A DATA FIRST_RESID 534 DATA SEQUENCE EEETRELQSL AAAVVPSAQT LKITDFSFSD FELSDLETAL CTIRMFTDLN DATA SEQUENCE LVQNFQMKHE VLCRWILSVK KNYRKNVAYH NWRHAFNTAQ CMFAALKAGK DATA SEQUENCE IQNKLTDLEI LALLIAALSH DLDHXXXXXX XXXXXXXXLA QLYCHSIMEH DATA SEQUENCE HHFDQCLMIL NSPGNQILSG LSIEEYKTTL KIIKQAILAT DLALYIKRRG DATA SEQUENCE EFFELIRKNQ FNLEDPHQKE LFLAMLMTAC DLSAITKPWP IQQRIAELVA DATA SEQUENCE TEFFDQXXXX XXXXXXXXXX LMNREKKNKI PSMQVGFIDA ICLQLYEALT DATA SEQUENCE HVSEDCFPLL DGCRKNRQKW QALAEQQEK 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 534 E HA 0.000 nan 4.350 nan 0.000 0.291 534 E C 0.000 176.581 176.600 -0.031 0.000 1.382 534 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 534 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 535 E N 0.881 121.060 120.200 -0.036 0.000 2.072 535 E HA -0.197 4.159 4.350 0.010 0.000 0.191 535 E C 1.190 177.759 176.600 -0.051 0.000 0.985 535 E CA 1.375 57.749 56.400 -0.043 0.000 0.801 535 E CB 0.287 29.959 29.700 -0.048 0.000 0.750 535 E HN 0.414 nan 8.360 nan 0.000 0.452 536 E N -0.284 119.885 120.200 -0.051 0.000 2.006 536 E HA -0.138 4.218 4.350 0.010 0.000 0.192 536 E C 2.058 178.626 176.600 -0.053 0.000 0.993 536 E CA 2.331 58.696 56.400 -0.058 0.000 0.808 536 E CB -0.086 29.581 29.700 -0.055 0.000 0.764 536 E HN 0.251 nan 8.360 nan 0.000 0.449 537 T N -0.392 114.138 114.554 -0.041 0.000 2.720 537 T HA -0.177 4.179 4.350 0.010 0.000 0.268 537 T C 1.935 176.616 174.700 -0.032 0.000 1.037 537 T CA 1.233 63.313 62.100 -0.033 0.000 1.144 537 T CB -0.306 68.547 68.868 -0.025 0.000 0.864 537 T HN 0.061 nan 8.240 nan 0.000 0.444 538 R N 0.895 121.376 120.500 -0.033 0.000 2.075 538 R HA 0.000 4.346 4.340 0.010 0.000 0.232 538 R C 2.737 179.016 176.300 -0.035 0.000 1.126 538 R CA 1.340 57.422 56.100 -0.029 0.000 0.963 538 R CB -0.264 30.020 30.300 -0.028 0.000 0.858 538 R HN 0.577 nan 8.270 nan 0.000 0.435 539 E N 0.778 120.949 120.200 -0.049 0.000 2.097 539 E HA -0.234 4.121 4.350 0.010 0.000 0.196 539 E C 2.056 178.622 176.600 -0.057 0.000 1.000 539 E CA 1.030 57.393 56.400 -0.061 0.000 0.804 539 E CB -0.094 29.553 29.700 -0.087 0.000 0.740 539 E HN 0.263 nan 8.360 nan 0.000 0.454 540 L N 0.798 121.989 121.223 -0.053 0.000 2.017 540 L HA -0.249 4.097 4.340 0.010 0.000 0.208 540 L C 2.482 179.338 176.870 -0.022 0.000 1.073 540 L CA 1.305 56.118 54.840 -0.046 0.000 0.745 540 L CB -0.229 41.804 42.059 -0.042 0.000 0.894 540 L HN 0.227 nan 8.230 nan 0.000 0.432 541 Q N -0.367 119.424 119.800 -0.015 0.000 2.030 541 Q HA -0.203 4.143 4.340 0.010 0.000 0.204 541 Q C 2.284 178.287 176.000 0.006 0.000 0.986 541 Q CA 1.941 57.744 55.803 -0.000 0.000 0.843 541 Q CB -0.577 28.159 28.738 -0.004 0.000 0.904 541 Q HN 0.481 nan 8.270 nan 0.000 0.420 542 S N 1.272 116.970 115.700 -0.004 0.000 2.368 542 S HA -0.162 4.314 4.470 0.010 0.000 0.226 542 S C 1.922 176.529 174.600 0.011 0.000 1.044 542 S CA 1.115 59.315 58.200 -0.001 0.000 1.062 542 S CB -0.462 62.729 63.200 -0.014 0.000 0.931 542 S HN 0.317 nan 8.310 nan 0.000 0.440 543 L N 0.754 121.977 121.223 -0.000 0.000 2.027 543 L HA -0.124 4.222 4.340 0.010 0.000 0.206 543 L C 2.609 179.514 176.870 0.059 0.000 1.074 543 L CA 1.572 56.416 54.840 0.007 0.000 0.745 543 L CB -0.753 41.284 42.059 -0.037 0.000 0.898 543 L HN 0.388 nan 8.230 nan 0.000 0.433 544 A N -0.514 122.345 122.820 0.064 0.000 1.969 544 A HA -0.097 4.229 4.320 0.010 0.000 0.218 544 A C 2.154 179.866 177.584 0.213 0.000 1.169 544 A CA 1.542 53.685 52.037 0.177 0.000 0.635 544 A CB -0.526 18.544 19.000 0.117 0.000 0.810 544 A HN 0.517 nan 8.150 nan 0.000 0.445 545 A N -1.040 121.841 122.820 0.101 0.000 2.275 545 A HA 0.636 4.961 4.320 0.010 0.000 0.212 545 A C 1.205 178.818 177.584 0.049 0.000 1.201 545 A CA 0.626 52.697 52.037 0.057 0.000 0.843 545 A CB -0.602 18.417 19.000 0.032 0.000 0.873 545 A HN 0.854 nan 8.150 nan 0.000 0.492 546 A N -0.053 122.808 122.820 0.069 0.000 2.371 546 A HA 0.517 4.843 4.320 0.010 0.000 0.257 546 A C 0.234 177.851 177.584 0.056 0.000 1.089 546 A CA -0.254 51.815 52.037 0.053 0.000 0.794 546 A CB 0.203 19.233 19.000 0.050 0.000 1.029 546 A HN 0.341 nan 8.150 nan 0.000 0.488 547 V N 2.797 122.734 119.914 0.038 0.000 2.585 547 V HA 0.079 4.205 4.120 0.010 0.000 0.296 547 V C 0.284 176.409 176.094 0.052 0.000 1.035 547 V CA -0.010 62.310 62.300 0.034 0.000 1.084 547 V CB 1.055 32.892 31.823 0.025 0.000 0.953 547 V HN 0.538 nan 8.190 nan 0.000 0.483 548 V N 8.481 128.432 119.914 0.061 0.000 2.353 548 V HA 0.233 4.359 4.120 0.010 0.000 0.264 548 V C -1.747 174.382 176.094 0.058 0.000 1.049 548 V CA -1.402 60.943 62.300 0.075 0.000 0.896 548 V CB 0.612 32.498 31.823 0.104 0.000 1.025 548 V HN 0.816 nan 8.190 nan 0.000 0.475 549 P HA 0.185 nan 4.420 nan 0.000 0.272 549 P C 0.175 177.504 177.300 0.048 0.000 1.240 549 P CA -0.203 62.926 63.100 0.049 0.000 0.791 549 P CB 0.380 32.111 31.700 0.052 0.000 0.978 550 S N 0.024 115.752 115.700 0.046 0.000 2.589 550 S HA 0.284 4.760 4.470 0.010 0.000 0.265 550 S C 1.433 176.059 174.600 0.043 0.000 1.342 550 S CA 0.006 58.234 58.200 0.047 0.000 1.005 550 S CB 0.279 63.509 63.200 0.049 0.000 0.909 550 S HN 0.515 nan 8.310 nan 0.000 0.555 551 A N 0.989 123.836 122.820 0.045 0.000 1.892 551 A HA -0.201 4.125 4.320 0.010 0.000 0.218 551 A C 2.340 179.960 177.584 0.061 0.000 1.188 551 A CA 2.047 54.105 52.037 0.036 0.000 0.631 551 A CB -1.421 17.651 19.000 0.120 0.000 0.822 551 A HN 0.992 nan 8.150 nan 0.000 0.447 552 Q N -0.950 118.892 119.800 0.070 0.000 2.014 552 Q HA -0.208 4.138 4.340 0.010 0.000 0.207 552 Q C 2.098 178.139 176.000 0.069 0.000 0.993 552 Q CA 2.593 58.437 55.803 0.068 0.000 0.850 552 Q CB -0.418 28.355 28.738 0.058 0.000 0.916 552 Q HN 0.608 nan 8.270 nan 0.000 0.417 553 T N 1.228 115.820 114.554 0.063 0.000 2.759 553 T HA -0.118 4.238 4.350 0.010 0.000 0.269 553 T C 1.644 176.395 174.700 0.085 0.000 1.042 553 T CA 1.253 63.393 62.100 0.065 0.000 1.140 553 T CB -0.106 68.795 68.868 0.056 0.000 0.864 553 T HN 0.268 nan 8.240 nan 0.000 0.455 554 L N 0.147 121.424 121.223 0.090 0.000 2.492 554 L HA 0.166 4.511 4.340 0.010 0.000 0.223 554 L C 0.983 177.979 176.870 0.210 0.000 1.132 554 L CA 0.436 55.356 54.840 0.134 0.000 0.850 554 L CB -0.273 41.842 42.059 0.094 0.000 0.966 554 L HN 0.248 nan 8.230 nan 0.000 0.454 555 K N -0.465 120.032 120.400 0.161 0.000 3.341 555 K HA -0.229 4.097 4.320 0.010 0.000 0.305 555 K C 1.091 177.816 176.600 0.209 0.000 1.270 555 K CA 1.099 57.509 56.287 0.206 0.000 0.897 555 K CB -2.133 30.521 32.500 0.257 0.000 1.264 555 K HN 0.526 nan 8.250 nan 0.000 0.468 556 I N -3.112 117.462 120.570 0.007 0.000 3.001 556 I HA -0.092 4.084 4.170 0.010 0.000 0.268 556 I C 1.579 177.667 176.117 -0.048 0.000 1.267 556 I CA 1.157 62.283 61.300 -0.290 0.000 1.472 556 I CB -0.210 37.481 38.000 -0.515 0.000 1.089 556 I HN -0.031 nan 8.210 nan 0.000 0.468 557 T N 0.516 115.140 114.554 0.116 0.000 3.035 557 T HA 0.007 4.362 4.350 0.010 0.000 0.268 557 T C 0.253 174.888 174.700 -0.108 0.000 1.109 557 T CA 0.535 62.693 62.100 0.097 0.000 1.119 557 T CB -0.576 68.345 68.868 0.089 0.000 0.900 557 T HN 0.386 nan 8.240 nan 0.000 0.503 558 D N 0.718 121.103 120.400 -0.025 0.000 2.308 558 D HA 0.264 4.910 4.640 0.010 0.000 0.251 558 D C 0.621 176.916 176.300 -0.008 0.000 1.127 558 D CA -0.526 53.472 54.000 -0.002 0.000 0.876 558 D CB 0.631 41.510 40.800 0.132 0.000 1.176 558 D HN 0.154 nan 8.370 nan 0.000 0.446 559 F N 0.632 120.626 119.950 0.074 0.000 2.202 559 F HA -0.195 4.340 4.527 0.013 0.000 0.301 559 F C 2.358 178.205 175.800 0.077 0.000 1.082 559 F CA 0.787 58.816 58.000 0.049 0.000 1.313 559 F CB 0.083 39.087 39.000 0.006 0.000 1.024 559 F HN 0.233 nan 8.300 nan 0.000 0.495 560 S N -0.563 115.294 115.700 0.262 0.000 2.561 560 S HA -0.043 4.432 4.470 0.010 0.000 0.225 560 S C 0.477 175.194 174.600 0.195 0.000 0.977 560 S CA -0.285 58.028 58.200 0.189 0.000 0.926 560 S CB -0.741 62.542 63.200 0.139 0.000 0.769 560 S HN 0.227 nan 8.310 nan 0.000 0.533 561 F N 2.008 121.998 119.950 0.068 0.000 2.637 561 F HA -0.064 4.470 4.527 0.011 0.000 0.372 561 F C 1.415 177.258 175.800 0.072 0.000 1.107 561 F CA 0.649 58.682 58.000 0.055 0.000 1.325 561 F CB 0.529 39.540 39.000 0.018 0.000 1.016 561 F HN -0.009 nan 8.300 nan 0.000 0.593 562 S N 2.066 117.376 115.700 -0.649 0.000 2.583 562 S HA 0.051 4.527 4.470 0.010 0.000 0.203 562 S C 1.208 175.536 174.600 -0.452 0.000 0.952 562 S CA 0.827 58.819 58.200 -0.346 0.000 0.887 562 S CB -0.242 62.902 63.200 -0.094 0.000 0.857 562 S HN 1.043 nan 8.310 nan 0.000 0.611 563 D N -1.112 118.932 120.400 -0.593 0.000 2.139 563 D HA -0.215 4.431 4.640 0.010 0.000 0.166 563 D C 0.804 177.047 176.300 -0.096 0.000 1.145 563 D CA 1.252 55.143 54.000 -0.182 0.000 1.097 563 D CB -1.993 38.896 40.800 0.148 0.000 1.164 563 D HN 0.471 nan 8.370 nan 0.000 0.513 564 F N 1.717 121.612 119.950 -0.092 0.000 2.085 564 F HA -0.159 4.374 4.527 0.010 0.000 0.299 564 F C 2.664 178.438 175.800 -0.044 0.000 1.096 564 F CA 2.344 60.311 58.000 -0.054 0.000 1.227 564 F CB -0.137 38.826 39.000 -0.061 0.000 0.983 564 F HN 0.075 nan 8.300 nan 0.000 0.482 565 E N 0.120 120.394 120.200 0.123 0.000 2.442 565 E HA 0.092 4.447 4.350 0.010 0.000 0.195 565 E C 0.614 177.233 176.600 0.032 0.000 1.030 565 E CA 0.184 56.623 56.400 0.066 0.000 0.869 565 E CB -0.102 29.620 29.700 0.037 0.000 0.857 565 E HN 0.328 nan 8.360 nan 0.000 0.505 566 L N 1.996 123.229 121.223 0.017 0.000 2.417 566 L HA 0.100 4.446 4.340 0.010 0.000 0.268 566 L C 1.039 177.911 176.870 0.004 0.000 1.158 566 L CA -0.419 54.428 54.840 0.013 0.000 0.819 566 L CB 0.691 42.764 42.059 0.022 0.000 1.112 566 L HN -0.041 nan 8.230 nan 0.000 0.458 567 S N -0.011 115.691 115.700 0.004 0.000 2.624 567 S HA 0.098 4.574 4.470 0.010 0.000 0.263 567 S C 0.535 175.129 174.600 -0.010 0.000 1.287 567 S CA -0.739 57.460 58.200 -0.001 0.000 0.990 567 S CB 1.252 64.451 63.200 -0.002 0.000 0.950 567 S HN 0.585 nan 8.310 nan 0.000 0.561 568 D N 0.263 120.660 120.400 -0.006 0.000 2.144 568 D HA -0.082 4.564 4.640 0.010 0.000 0.199 568 D C 1.780 178.057 176.300 -0.038 0.000 0.984 568 D CA 1.035 55.034 54.000 -0.001 0.000 0.834 568 D CB -0.509 40.260 40.800 -0.051 0.000 0.955 568 D HN 0.492 nan 8.370 nan 0.000 0.465 569 L N 1.357 122.554 121.223 -0.043 0.000 2.012 569 L HA -0.171 4.175 4.340 0.010 0.000 0.210 569 L C 1.853 178.714 176.870 -0.016 0.000 1.073 569 L CA 1.828 56.646 54.840 -0.037 0.000 0.748 569 L CB -0.479 41.564 42.059 -0.026 0.000 0.891 569 L HN -0.057 nan 8.230 nan 0.000 0.431 570 E N -0.796 119.398 120.200 -0.009 0.000 2.118 570 E HA -0.230 4.126 4.350 0.010 0.000 0.195 570 E C 2.057 178.643 176.600 -0.023 0.000 0.992 570 E CA 1.877 58.282 56.400 0.009 0.000 0.804 570 E CB -0.272 29.444 29.700 0.027 0.000 0.741 570 E HN 0.805 nan 8.360 nan 0.000 0.458 571 T N -1.090 113.382 114.554 -0.138 0.000 2.821 571 T HA -0.040 4.316 4.350 0.010 0.000 0.267 571 T C 2.054 176.668 174.700 -0.143 0.000 1.046 571 T CA 0.970 62.773 62.100 -0.495 0.000 1.139 571 T CB -0.174 68.151 68.868 -0.904 0.000 0.871 571 T HN 0.148 nan 8.240 nan 0.000 0.454 572 A N 1.614 124.449 122.820 0.025 0.000 1.930 572 A HA 0.201 4.527 4.320 0.010 0.000 0.217 572 A C 2.447 180.096 177.584 0.107 0.000 1.175 572 A CA 1.208 53.298 52.037 0.089 0.000 0.627 572 A CB -0.846 18.138 19.000 -0.027 0.000 0.815 572 A HN 0.544 nan 8.150 nan 0.000 0.443 573 L N -0.925 120.342 121.223 0.073 0.000 2.056 573 L HA -0.222 4.123 4.340 0.010 0.000 0.207 573 L C 2.694 179.633 176.870 0.114 0.000 1.078 573 L CA 1.120 56.014 54.840 0.089 0.000 0.749 573 L CB -0.725 41.376 42.059 0.070 0.000 0.901 573 L HN 0.468 nan 8.230 nan 0.000 0.433 574 C N -0.501 118.879 119.300 0.134 0.000 2.413 574 C HA -0.176 4.289 4.460 0.010 0.000 0.277 574 C C 2.947 178.045 174.990 0.180 0.000 1.265 574 C CA 1.497 60.611 59.018 0.161 0.000 1.752 574 C CB -0.915 27.026 27.740 0.335 0.000 1.998 574 C HN 0.534 nan 8.230 nan 0.000 0.489 575 T N 1.160 115.906 114.554 0.319 0.000 2.777 575 T HA -0.038 4.318 4.350 0.010 0.000 0.266 575 T C 1.627 176.570 174.700 0.405 0.000 1.040 575 T CA 1.195 63.539 62.100 0.408 0.000 1.141 575 T CB -0.235 68.972 68.868 0.565 0.000 0.868 575 T HN 0.486 nan 8.240 nan 0.000 0.444 576 I N 0.940 121.678 120.570 0.281 0.000 2.208 576 I HA -0.184 3.992 4.170 0.010 0.000 0.245 576 I C 2.785 179.030 176.117 0.213 0.000 1.097 576 I CA 1.087 62.527 61.300 0.234 0.000 1.363 576 I CB -0.285 37.803 38.000 0.147 0.000 1.051 576 I HN 0.059 nan 8.210 nan 0.000 0.413 577 R N 1.269 121.840 120.500 0.118 0.000 2.096 577 R HA -0.108 4.238 4.340 0.010 0.000 0.235 577 R C 2.113 178.381 176.300 -0.053 0.000 1.127 577 R CA 1.718 57.835 56.100 0.029 0.000 0.968 577 R CB -0.487 29.786 30.300 -0.046 0.000 0.861 577 R HN 0.276 nan 8.270 nan 0.000 0.440 578 M N -1.030 118.481 119.600 -0.149 0.000 2.086 578 M HA -0.118 4.368 4.480 0.010 0.000 0.261 578 M C 1.819 178.159 176.300 0.068 0.000 1.067 578 M CA 1.767 56.906 55.300 -0.268 0.000 1.116 578 M CB -0.368 32.074 32.600 -0.265 0.000 1.348 578 M HN 0.067 nan 8.290 nan 0.000 0.407 579 F N 0.117 120.124 119.950 0.095 0.000 2.171 579 F HA -0.192 4.338 4.527 0.005 0.000 0.300 579 F C 2.578 178.457 175.800 0.133 0.000 1.090 579 F CA 1.523 59.599 58.000 0.127 0.000 1.293 579 F CB -0.734 38.333 39.000 0.113 0.000 1.013 579 F HN 0.133 nan 8.300 nan 0.000 0.486 580 T N -1.238 113.490 114.554 0.290 0.000 2.770 580 T HA -0.141 4.215 4.350 0.010 0.000 0.263 580 T C 1.266 176.076 174.700 0.183 0.000 1.039 580 T CA 1.547 63.773 62.100 0.209 0.000 1.142 580 T CB -0.298 68.671 68.868 0.167 0.000 0.868 580 T HN 0.061 nan 8.240 nan 0.000 0.435 581 D N 0.701 121.227 120.400 0.209 0.000 2.347 581 D HA 0.120 4.765 4.640 0.010 0.000 0.215 581 D C 1.424 177.861 176.300 0.228 0.000 0.976 581 D CA 0.289 54.431 54.000 0.237 0.000 0.884 581 D CB -0.132 40.874 40.800 0.344 0.000 0.915 581 D HN 0.291 nan 8.370 nan 0.000 0.526 582 L N 0.299 121.664 121.223 0.237 0.000 2.612 582 L HA 0.107 4.453 4.340 0.010 0.000 0.230 582 L C 0.272 177.211 176.870 0.114 0.000 1.140 582 L CA -0.021 54.902 54.840 0.138 0.000 0.896 582 L CB -0.143 41.990 42.059 0.123 0.000 1.065 582 L HN -0.010 nan 8.230 nan 0.000 0.447 583 N N -0.478 118.296 118.700 0.122 0.000 2.708 583 N HA -0.234 4.512 4.740 0.010 0.000 0.251 583 N C 0.985 176.565 175.510 0.116 0.000 1.123 583 N CA 0.855 53.959 53.050 0.090 0.000 0.739 583 N CB -1.367 37.140 38.487 0.033 0.000 1.113 583 N HN 0.377 nan 8.380 nan 0.000 0.561 584 L N -0.494 120.863 121.223 0.224 0.000 2.109 584 L HA -0.054 4.292 4.340 0.010 0.000 0.207 584 L C 2.267 179.355 176.870 0.364 0.000 1.086 584 L CA 0.985 56.056 54.840 0.385 0.000 0.760 584 L CB -0.247 42.085 42.059 0.455 0.000 0.910 584 L HN 0.024 nan 8.230 nan 0.000 0.437 585 V N 0.527 120.604 119.914 0.272 0.000 2.407 585 V HA -0.289 3.837 4.120 0.010 0.000 0.248 585 V C 2.506 178.679 176.094 0.132 0.000 1.055 585 V CA 2.223 64.640 62.300 0.194 0.000 1.049 585 V CB -0.555 31.369 31.823 0.168 0.000 0.662 585 V HN 0.649 nan 8.190 nan 0.000 0.455 586 Q N -0.251 119.603 119.800 0.089 0.000 2.165 586 Q HA -0.068 4.278 4.340 0.010 0.000 0.197 586 Q C 1.801 177.778 176.000 -0.037 0.000 0.952 586 Q CA 1.431 57.254 55.803 0.033 0.000 0.848 586 Q CB -0.371 28.384 28.738 0.027 0.000 0.931 586 Q HN 0.481 nan 8.270 nan 0.000 0.470 587 N N -0.113 118.509 118.700 -0.129 0.000 2.381 587 N HA -0.041 4.705 4.740 0.010 0.000 0.182 587 N C 0.175 175.350 175.510 -0.560 0.000 1.025 587 N CA 0.958 53.782 53.050 -0.376 0.000 0.888 587 N CB 0.064 38.213 38.487 -0.564 0.000 0.965 587 N HN 0.357 nan 8.380 nan 0.000 0.438 588 F N 0.133 120.112 119.950 0.048 0.000 2.683 588 F HA 0.273 4.809 4.527 0.016 0.000 0.306 588 F C 0.296 176.113 175.800 0.029 0.000 1.102 588 F CA -0.449 57.576 58.000 0.041 0.000 1.244 588 F CB 0.211 39.240 39.000 0.048 0.000 1.029 588 F HN -0.226 nan 8.300 nan 0.000 0.545 589 Q N 0.885 120.763 119.800 0.131 0.000 2.457 589 Q HA -0.219 4.127 4.340 0.010 0.000 0.283 589 Q C -0.125 175.928 176.000 0.088 0.000 1.234 589 Q CA 0.416 56.273 55.803 0.089 0.000 0.877 589 Q CB -1.442 27.338 28.738 0.069 0.000 1.250 589 Q HN 0.513 nan 8.270 nan 0.000 0.481 590 M N 0.687 120.347 119.600 0.100 0.000 2.239 590 M HA 0.096 4.582 4.480 0.010 0.000 0.348 590 M C 0.471 176.798 176.300 0.043 0.000 1.239 590 M CA 0.829 56.157 55.300 0.048 0.000 1.114 590 M CB 0.392 33.002 32.600 0.017 0.000 1.641 590 M HN -0.052 nan 8.290 nan 0.000 0.453 591 K N 1.131 121.546 120.400 0.025 0.000 2.249 591 K HA 0.050 4.376 4.320 0.010 0.000 0.280 591 K C 0.751 177.383 176.600 0.053 0.000 1.033 591 K CA -0.175 56.140 56.287 0.047 0.000 0.946 591 K CB 0.750 33.269 32.500 0.032 0.000 1.005 591 K HN 0.462 nan 8.250 nan 0.000 0.469 592 H N 2.231 121.303 119.070 0.003 0.000 2.289 592 H HA -0.215 4.348 4.556 0.012 0.000 0.296 592 H C 1.637 176.965 175.328 0.001 0.000 1.091 592 H CA 2.516 58.566 56.048 0.004 0.000 1.274 592 H CB 0.333 30.102 29.762 0.011 0.000 1.364 592 H HN 0.806 nan 8.280 nan 0.000 0.490 593 E N -0.575 119.639 120.200 0.022 0.000 2.204 593 E HA -0.115 4.240 4.350 0.010 0.000 0.194 593 E C 2.137 178.703 176.600 -0.056 0.000 0.989 593 E CA 1.111 57.491 56.400 -0.033 0.000 0.824 593 E CB 0.020 29.742 29.700 0.037 0.000 0.756 593 E HN 0.373 nan 8.360 nan 0.000 0.477 594 V N 0.913 120.807 119.914 -0.034 0.000 2.323 594 V HA -0.207 3.919 4.120 0.010 0.000 0.244 594 V C 2.331 178.411 176.094 -0.022 0.000 1.041 594 V CA 1.425 63.715 62.300 -0.018 0.000 1.025 594 V CB -0.466 31.349 31.823 -0.013 0.000 0.656 594 V HN 0.361 nan 8.190 nan 0.000 0.451 595 L N 0.026 121.192 121.223 -0.094 0.000 2.042 595 L HA -0.184 4.162 4.340 0.010 0.000 0.210 595 L C 2.392 179.222 176.870 -0.066 0.000 1.076 595 L CA 2.154 56.915 54.840 -0.132 0.000 0.749 595 L CB -0.921 40.993 42.059 -0.242 0.000 0.893 595 L HN 0.362 nan 8.230 nan 0.000 0.432 596 C N -0.552 118.647 119.300 -0.168 0.000 2.429 596 C HA -0.143 4.323 4.460 0.010 0.000 0.277 596 C C 2.904 177.846 174.990 -0.080 0.000 1.262 596 C CA 1.137 60.065 59.018 -0.150 0.000 1.733 596 C CB -1.080 26.530 27.740 -0.216 0.000 2.010 596 C HN 0.584 nan 8.230 nan 0.000 0.483 597 R N -0.874 119.598 120.500 -0.046 0.000 2.092 597 R HA -0.179 4.167 4.340 0.010 0.000 0.231 597 R C 2.162 178.453 176.300 -0.014 0.000 1.119 597 R CA 1.835 57.915 56.100 -0.034 0.000 0.970 597 R CB -0.386 29.907 30.300 -0.010 0.000 0.864 597 R HN 0.724 nan 8.270 nan 0.000 0.440 598 W N 1.111 122.339 121.300 -0.119 0.000 2.355 598 W HA -0.125 4.541 4.660 0.010 0.000 0.309 598 W C 1.584 178.047 176.519 -0.093 0.000 1.206 598 W CA 1.452 58.738 57.345 -0.099 0.000 1.284 598 W CB -0.301 29.095 29.460 -0.106 0.000 1.145 598 W HN 0.001 nan 8.180 nan 0.000 0.502 599 I N 0.533 121.048 120.570 -0.092 0.000 2.163 599 I HA -0.372 3.804 4.170 0.010 0.000 0.243 599 I C 2.409 178.245 176.117 -0.469 0.000 1.085 599 I CA 1.570 62.691 61.300 -0.299 0.000 1.347 599 I CB -0.783 37.201 38.000 -0.027 0.000 1.044 599 I HN 0.035 nan 8.210 nan 0.000 0.408 600 L N -0.394 120.628 121.223 -0.336 0.000 2.141 600 L HA -0.151 4.194 4.340 0.010 0.000 0.209 600 L C 2.613 179.277 176.870 -0.344 0.000 1.094 600 L CA 0.947 55.581 54.840 -0.344 0.000 0.763 600 L CB -0.440 41.485 42.059 -0.224 0.000 0.908 600 L HN 0.164 nan 8.230 nan 0.000 0.437 601 S N -0.638 114.868 115.700 -0.324 0.000 2.383 601 S HA -0.121 4.355 4.470 0.010 0.000 0.227 601 S C 2.033 176.416 174.600 -0.361 0.000 1.026 601 S CA 0.923 58.947 58.200 -0.294 0.000 0.981 601 S CB -0.066 62.993 63.200 -0.235 0.000 0.818 601 S HN 0.141 nan 8.310 nan 0.000 0.472 602 V N 1.978 121.577 119.914 -0.525 0.000 2.270 602 V HA -0.183 3.943 4.120 0.010 0.000 0.245 602 V C 2.404 178.372 176.094 -0.210 0.000 1.043 602 V CA 1.867 63.912 62.300 -0.424 0.000 1.014 602 V CB -0.514 30.971 31.823 -0.564 0.000 0.645 602 V HN 0.427 nan 8.190 nan 0.000 0.447 603 K N 0.217 120.344 120.400 -0.456 0.000 2.032 603 K HA -0.252 4.073 4.320 0.010 0.000 0.209 603 K C 2.211 178.676 176.600 -0.225 0.000 1.048 603 K CA 1.820 57.785 56.287 -0.536 0.000 0.927 603 K CB -0.162 31.655 32.500 -1.138 0.000 0.712 603 K HN 0.381 nan 8.250 nan 0.000 0.441 604 K N 0.299 120.547 120.400 -0.252 0.000 2.063 604 K HA -0.101 4.225 4.320 0.010 0.000 0.208 604 K C 1.840 178.361 176.600 -0.131 0.000 1.048 604 K CA 1.520 57.704 56.287 -0.172 0.000 0.928 604 K CB -0.123 32.272 32.500 -0.174 0.000 0.713 604 K HN 0.249 nan 8.250 nan 0.000 0.442 605 N N -0.130 118.467 118.700 -0.170 0.000 2.512 605 N HA -0.102 4.644 4.740 0.010 0.000 0.183 605 N C 1.041 176.420 175.510 -0.219 0.000 1.073 605 N CA 0.892 53.818 53.050 -0.207 0.000 0.911 605 N CB 0.096 38.427 38.487 -0.260 0.000 0.964 605 N HN 0.238 nan 8.380 nan 0.000 0.447 606 Y N 1.209 121.474 120.300 -0.058 0.000 2.546 606 Y HA 0.145 4.700 4.550 0.009 0.000 0.287 606 Y C 2.164 178.055 175.900 -0.015 0.000 1.158 606 Y CA 0.138 58.240 58.100 0.003 0.000 1.307 606 Y CB 0.054 38.581 38.460 0.112 0.000 1.036 606 Y HN -0.061 nan 8.280 nan 0.000 0.532 607 R N 0.214 120.757 120.500 0.072 0.000 2.103 607 R HA -0.168 4.178 4.340 0.010 0.000 0.242 607 R C 1.695 177.997 176.300 0.003 0.000 1.142 607 R CA 1.381 57.495 56.100 0.022 0.000 0.960 607 R CB -0.058 30.223 30.300 -0.033 0.000 0.858 607 R HN 0.198 nan 8.270 nan 0.000 0.439 608 K N 0.389 120.774 120.400 -0.025 0.000 2.487 608 K HA 0.046 4.372 4.320 0.010 0.000 0.192 608 K C 0.034 176.619 176.600 -0.025 0.000 1.027 608 K CA 0.071 56.333 56.287 -0.041 0.000 1.054 608 K CB 0.009 32.462 32.500 -0.079 0.000 0.824 608 K HN 0.131 nan 8.250 nan 0.000 0.510 609 N N 0.902 119.614 118.700 0.020 0.000 2.482 609 N HA 0.018 4.764 4.740 0.010 0.000 0.260 609 N C -0.039 175.446 175.510 -0.041 0.000 1.236 609 N CA -0.123 52.945 53.050 0.030 0.000 0.938 609 N CB 0.686 39.266 38.487 0.155 0.000 1.128 609 N HN -0.265 nan 8.380 nan 0.000 0.448 610 V N 1.012 120.846 119.914 -0.135 0.000 3.139 610 V HA 0.065 4.190 4.120 0.010 0.000 0.307 610 V C 1.627 177.526 176.094 -0.325 0.000 1.095 610 V CA 0.103 62.217 62.300 -0.310 0.000 1.160 610 V CB 0.462 31.905 31.823 -0.633 0.000 1.003 610 V HN 0.836 nan 8.190 nan 0.000 0.489 611 A N 2.317 124.952 122.820 -0.309 0.000 1.969 611 A HA -0.137 4.188 4.320 0.010 0.000 0.218 611 A C 1.752 179.244 177.584 -0.155 0.000 1.169 611 A CA 1.863 53.804 52.037 -0.161 0.000 0.635 611 A CB -0.750 18.200 19.000 -0.084 0.000 0.810 611 A HN 1.080 nan 8.150 nan 0.000 0.445 612 Y N -2.647 117.494 120.300 -0.265 0.000 2.583 612 Y HA 0.160 4.716 4.550 0.009 0.000 0.293 612 Y C 1.272 176.860 175.900 -0.521 0.000 1.157 612 Y CA 0.938 58.779 58.100 -0.431 0.000 1.315 612 Y CB -0.725 37.382 38.460 -0.589 0.000 1.021 612 Y HN 0.470 nan 8.280 nan 0.000 0.536 613 H N 0.731 119.721 119.070 -0.132 0.000 2.492 613 H HA 0.194 4.756 4.556 0.009 0.000 0.264 613 H C -0.053 175.311 175.328 0.060 0.000 1.150 613 H CA -0.875 55.168 56.048 -0.008 0.000 0.962 613 H CB -0.005 29.756 29.762 -0.002 0.000 1.766 613 H HN 0.369 nan 8.280 nan 0.000 0.589 614 N N -0.623 118.113 118.700 0.061 0.000 2.491 614 N HA -0.098 4.647 4.740 0.010 0.000 0.279 614 N C 1.312 176.611 175.510 -0.352 0.000 1.236 614 N CA -0.974 52.074 53.050 -0.004 0.000 0.982 614 N CB 0.288 38.782 38.487 0.012 0.000 1.194 614 N HN 0.312 nan 8.380 nan 0.000 0.582 615 W N 0.406 121.382 121.300 -0.539 0.000 2.321 615 W HA -0.203 4.461 4.660 0.007 0.000 0.306 615 W C 0.979 177.330 176.519 -0.280 0.000 1.217 615 W CA 1.201 58.169 57.345 -0.628 0.000 1.257 615 W CB 0.017 29.329 29.460 -0.247 0.000 1.145 615 W HN 0.359 nan 8.180 nan 0.000 0.509 616 R N -0.105 120.169 120.500 -0.377 0.000 2.081 616 R HA -0.206 4.140 4.340 0.010 0.000 0.235 616 R C 2.042 178.195 176.300 -0.245 0.000 1.131 616 R CA 2.154 58.046 56.100 -0.347 0.000 0.960 616 R CB -1.730 28.474 30.300 -0.160 0.000 0.856 616 R HN 0.470 nan 8.270 nan 0.000 0.436 617 H N 0.737 119.663 119.070 -0.240 0.000 2.353 617 H HA 0.012 4.575 4.556 0.011 0.000 0.300 617 H C 1.715 176.958 175.328 -0.141 0.000 1.090 617 H CA 2.020 57.986 56.048 -0.137 0.000 1.327 617 H CB -0.088 29.645 29.762 -0.049 0.000 1.383 617 H HN 0.197 nan 8.280 nan 0.000 0.508 618 A N 0.117 122.666 122.820 -0.452 0.000 1.898 618 A HA -0.110 4.216 4.320 0.010 0.000 0.216 618 A C 2.355 179.694 177.584 -0.408 0.000 1.181 618 A CA 1.305 53.114 52.037 -0.380 0.000 0.620 618 A CB -1.231 17.541 19.000 -0.381 0.000 0.819 618 A HN 0.576 nan 8.150 nan 0.000 0.442 619 F N 1.725 121.178 119.950 -0.829 0.000 2.095 619 F HA -0.207 4.325 4.527 0.008 0.000 0.298 619 F C 2.008 177.564 175.800 -0.407 0.000 1.104 619 F CA 2.025 59.550 58.000 -0.792 0.000 1.232 619 F CB -0.380 37.896 39.000 -1.206 0.000 0.987 619 F HN 0.205 nan 8.300 nan 0.000 0.475 620 N N 0.037 118.414 118.700 -0.540 0.000 2.149 620 N HA -0.159 4.586 4.740 0.010 0.000 0.188 620 N C 1.810 177.107 175.510 -0.355 0.000 1.019 620 N CA 2.045 54.846 53.050 -0.416 0.000 0.857 620 N CB -0.830 37.568 38.487 -0.149 0.000 0.997 620 N HN 0.351 nan 8.380 nan 0.000 0.426 621 T N 1.159 115.498 114.554 -0.359 0.000 2.720 621 T HA -0.081 4.275 4.350 0.010 0.000 0.268 621 T C 2.006 176.574 174.700 -0.220 0.000 1.037 621 T CA 1.421 63.366 62.100 -0.258 0.000 1.144 621 T CB -0.291 68.428 68.868 -0.249 0.000 0.864 621 T HN 0.347 nan 8.240 nan 0.000 0.444 622 A N 1.302 123.966 122.820 -0.260 0.000 1.898 622 A HA -0.121 4.205 4.320 0.010 0.000 0.216 622 A C 2.348 179.769 177.584 -0.271 0.000 1.181 622 A CA 1.423 53.333 52.037 -0.213 0.000 0.620 622 A CB -0.615 18.287 19.000 -0.165 0.000 0.819 622 A HN 0.385 nan 8.150 nan 0.000 0.442 623 Q N -0.193 119.311 119.800 -0.494 0.000 2.079 623 Q HA -0.191 4.155 4.340 0.010 0.000 0.200 623 Q C 2.227 178.081 176.000 -0.243 0.000 0.974 623 Q CA 1.952 57.444 55.803 -0.519 0.000 0.840 623 Q CB -0.834 27.333 28.738 -0.951 0.000 0.898 623 Q HN 0.634 nan 8.270 nan 0.000 0.430 624 C N 0.458 119.657 119.300 -0.169 0.000 2.425 624 C HA -0.157 4.309 4.460 0.010 0.000 0.277 624 C C 2.838 177.837 174.990 0.015 0.000 1.280 624 C CA 1.328 60.340 59.018 -0.011 0.000 1.744 624 C CB -0.987 26.771 27.740 0.030 0.000 1.989 624 C HN 0.670 nan 8.230 nan 0.000 0.491 625 M N -0.045 119.532 119.600 -0.038 0.000 2.080 625 M HA -0.073 4.413 4.480 0.010 0.000 0.260 625 M C 1.773 178.062 176.300 -0.018 0.000 1.068 625 M CA 1.977 57.259 55.300 -0.029 0.000 1.109 625 M CB -1.201 31.363 32.600 -0.061 0.000 1.342 625 M HN 0.494 nan 8.290 nan 0.000 0.405 626 F N 0.348 120.196 119.950 -0.170 0.000 2.134 626 F HA -0.102 4.428 4.527 0.004 0.000 0.299 626 F C 2.043 177.730 175.800 -0.189 0.000 1.097 626 F CA 1.864 59.760 58.000 -0.175 0.000 1.264 626 F CB -0.685 38.187 39.000 -0.213 0.000 1.001 626 F HN 0.210 nan 8.300 nan 0.000 0.479 627 A N 0.441 123.194 122.820 -0.112 0.000 1.873 627 A HA -0.051 4.275 4.320 0.010 0.000 0.215 627 A C 2.404 179.728 177.584 -0.434 0.000 1.186 627 A CA 1.698 53.495 52.037 -0.401 0.000 0.616 627 A CB -1.603 17.075 19.000 -0.536 0.000 0.823 627 A HN 0.500 nan 8.150 nan 0.000 0.442 628 A N -0.328 122.460 122.820 -0.054 0.000 1.940 628 A HA -0.065 4.261 4.320 0.010 0.000 0.219 628 A C 2.147 179.748 177.584 0.028 0.000 1.176 628 A CA 1.580 53.726 52.037 0.183 0.000 0.631 628 A CB -0.592 18.544 19.000 0.227 0.000 0.814 628 A HN 0.484 nan 8.150 nan 0.000 0.446 629 L N -1.327 119.831 121.223 -0.109 0.000 2.156 629 L HA -0.122 4.224 4.340 0.010 0.000 0.208 629 L C 2.506 179.248 176.870 -0.214 0.000 1.095 629 L CA 1.072 55.828 54.840 -0.139 0.000 0.770 629 L CB -0.292 41.655 42.059 -0.188 0.000 0.914 629 L HN 0.224 nan 8.230 nan 0.000 0.439 630 K N -0.058 120.118 120.400 -0.374 0.000 2.107 630 K HA 0.180 4.506 4.320 0.010 0.000 0.211 630 K C 2.170 178.640 176.600 -0.216 0.000 1.024 630 K CA 1.122 57.187 56.287 -0.370 0.000 0.953 630 K CB -0.728 31.397 32.500 -0.625 0.000 0.831 630 K HN 0.076 nan 8.250 nan 0.000 0.454 631 A N 1.124 123.783 122.820 -0.267 0.000 1.933 631 A HA -0.061 4.265 4.320 0.010 0.000 0.218 631 A C 2.195 179.798 177.584 0.031 0.000 1.175 631 A CA 2.113 54.053 52.037 -0.161 0.000 0.628 631 A CB -1.003 17.784 19.000 -0.355 0.000 0.814 631 A HN 0.427 nan 8.150 nan 0.000 0.444 632 G N -1.597 107.261 108.800 0.096 0.000 2.920 632 G HA2 0.172 4.138 3.960 0.010 0.000 0.208 632 G HA3 0.172 4.138 3.960 0.010 0.000 0.208 632 G C 0.641 175.630 174.900 0.148 0.000 1.159 632 G CA 0.407 45.673 45.100 0.277 0.000 0.784 632 G HN 0.510 nan 8.290 nan 0.000 0.535 633 K N -0.943 119.492 120.400 0.059 0.000 3.035 633 K HA -0.182 4.144 4.320 0.010 0.000 0.262 633 K C 0.938 177.577 176.600 0.066 0.000 1.024 633 K CA 0.270 56.580 56.287 0.038 0.000 0.748 633 K CB -1.319 31.207 32.500 0.043 0.000 1.247 633 K HN 0.422 nan 8.250 nan 0.000 0.482 634 I N 0.048 120.668 120.570 0.085 0.000 3.419 634 I HA -0.153 4.023 4.170 0.010 0.000 0.286 634 I C 2.559 178.729 176.117 0.089 0.000 1.268 634 I CA 0.445 61.826 61.300 0.134 0.000 1.414 634 I CB -0.029 38.102 38.000 0.219 0.000 1.074 634 I HN 0.334 nan 8.210 nan 0.000 0.457 635 Q N 1.499 121.314 119.800 0.024 0.000 2.096 635 Q HA -0.252 4.094 4.340 0.010 0.000 0.204 635 Q C 1.686 177.699 176.000 0.021 0.000 0.982 635 Q CA 2.043 57.847 55.803 0.002 0.000 0.850 635 Q CB 0.069 28.776 28.738 -0.051 0.000 0.901 635 Q HN 0.477 nan 8.270 nan 0.000 0.422 636 N N 0.574 119.285 118.700 0.018 0.000 2.364 636 N HA -0.130 4.615 4.740 0.010 0.000 0.183 636 N C 0.863 176.387 175.510 0.024 0.000 1.022 636 N CA 1.268 54.328 53.050 0.017 0.000 0.883 636 N CB -0.049 38.445 38.487 0.012 0.000 0.965 636 N HN 0.335 nan 8.380 nan 0.000 0.438 637 K N -0.192 120.232 120.400 0.041 0.000 2.393 637 K HA 0.226 4.552 4.320 0.010 0.000 0.193 637 K C 0.241 176.877 176.600 0.060 0.000 1.026 637 K CA 0.209 56.517 56.287 0.034 0.000 1.064 637 K CB 0.573 33.088 32.500 0.026 0.000 0.833 637 K HN 0.092 nan 8.250 nan 0.000 0.521 638 L N 0.436 121.705 121.223 0.076 0.000 2.301 638 L HA 0.320 4.666 4.340 0.010 0.000 0.264 638 L C 0.482 177.390 176.870 0.062 0.000 1.016 638 L CA -1.057 53.835 54.840 0.086 0.000 0.821 638 L CB 1.890 44.014 42.059 0.109 0.000 1.346 638 L HN 0.009 nan 8.230 nan 0.000 0.429 639 T N -4.275 110.318 114.554 0.065 0.000 2.847 639 T HA 0.157 4.513 4.350 0.010 0.000 0.279 639 T C 0.559 175.314 174.700 0.092 0.000 0.984 639 T CA -0.683 61.458 62.100 0.067 0.000 0.988 639 T CB 1.285 70.193 68.868 0.067 0.000 1.040 639 T HN 0.477 nan 8.240 nan 0.000 0.528 640 D N 0.148 120.621 120.400 0.122 0.000 2.117 640 D HA -0.062 4.584 4.640 0.010 0.000 0.197 640 D C 2.116 178.587 176.300 0.286 0.000 0.987 640 D CA 1.032 55.160 54.000 0.213 0.000 0.829 640 D CB -0.195 40.732 40.800 0.212 0.000 0.961 640 D HN 0.468 nan 8.370 nan 0.000 0.460 641 L N 0.754 122.115 121.223 0.229 0.000 2.046 641 L HA -0.163 4.183 4.340 0.010 0.000 0.208 641 L C 2.341 179.233 176.870 0.036 0.000 1.077 641 L CA 1.174 56.077 54.840 0.105 0.000 0.747 641 L CB -0.384 41.721 42.059 0.077 0.000 0.896 641 L HN 0.027 nan 8.230 nan 0.000 0.432 642 E N 0.304 120.535 120.200 0.051 0.000 2.077 642 E HA -0.204 4.152 4.350 0.010 0.000 0.193 642 E C 2.258 178.869 176.600 0.018 0.000 0.989 642 E CA 1.143 57.560 56.400 0.028 0.000 0.800 642 E CB -0.070 29.657 29.700 0.046 0.000 0.746 642 E HN 0.459 nan 8.360 nan 0.000 0.452 643 I N 0.714 121.308 120.570 0.041 0.000 2.179 643 I HA -0.250 3.926 4.170 0.010 0.000 0.242 643 I C 2.429 178.542 176.117 -0.006 0.000 1.088 643 I CA 0.509 61.823 61.300 0.023 0.000 1.357 643 I CB -0.154 37.874 38.000 0.047 0.000 1.051 643 I HN 0.137 nan 8.210 nan 0.000 0.409 644 L N 1.246 122.478 121.223 0.015 0.000 2.012 644 L HA -0.203 4.143 4.340 0.010 0.000 0.210 644 L C 2.505 179.338 176.870 -0.062 0.000 1.073 644 L CA 2.308 57.120 54.840 -0.047 0.000 0.748 644 L CB -0.793 41.159 42.059 -0.179 0.000 0.891 644 L HN 0.205 nan 8.230 nan 0.000 0.431 645 A N -0.961 121.828 122.820 -0.052 0.000 1.929 645 A HA -0.093 4.233 4.320 0.010 0.000 0.216 645 A C 2.260 179.841 177.584 -0.006 0.000 1.176 645 A CA 1.666 53.686 52.037 -0.029 0.000 0.628 645 A CB -0.760 18.218 19.000 -0.036 0.000 0.816 645 A HN 0.500 nan 8.150 nan 0.000 0.444 646 L N -1.162 120.045 121.223 -0.026 0.000 2.056 646 L HA -0.136 4.210 4.340 0.010 0.000 0.207 646 L C 2.503 179.356 176.870 -0.028 0.000 1.078 646 L CA 0.860 55.678 54.840 -0.037 0.000 0.749 646 L CB -0.399 41.626 42.059 -0.056 0.000 0.901 646 L HN 0.413 nan 8.230 nan 0.000 0.433 647 L N -0.014 121.174 121.223 -0.058 0.000 2.046 647 L HA -0.191 4.155 4.340 0.010 0.000 0.208 647 L C 2.272 179.181 176.870 0.065 0.000 1.077 647 L CA 1.782 56.566 54.840 -0.093 0.000 0.747 647 L CB -0.309 41.549 42.059 -0.335 0.000 0.896 647 L HN 0.092 nan 8.230 nan 0.000 0.432 648 I N -0.879 119.764 120.570 0.122 0.000 2.252 648 I HA -0.269 3.907 4.170 0.010 0.000 0.245 648 I C 2.547 178.858 176.117 0.323 0.000 1.102 648 I CA 1.085 62.573 61.300 0.314 0.000 1.385 648 I CB -0.570 37.553 38.000 0.203 0.000 1.064 648 I HN 0.316 nan 8.210 nan 0.000 0.414 649 A N 0.827 123.769 122.820 0.203 0.000 1.883 649 A HA -0.212 4.114 4.320 0.010 0.000 0.217 649 A C 2.565 180.282 177.584 0.222 0.000 1.186 649 A CA 1.980 54.135 52.037 0.197 0.000 0.624 649 A CB -0.979 18.079 19.000 0.098 0.000 0.822 649 A HN 0.425 nan 8.150 nan 0.000 0.444 650 A N -0.312 122.589 122.820 0.134 0.000 1.892 650 A HA -0.129 4.197 4.320 0.010 0.000 0.218 650 A C 2.185 179.949 177.584 0.300 0.000 1.188 650 A CA 1.731 53.836 52.037 0.114 0.000 0.631 650 A CB -0.675 18.320 19.000 -0.007 0.000 0.822 650 A HN 0.493 nan 8.150 nan 0.000 0.447 651 L N -0.676 120.727 121.223 0.300 0.000 2.156 651 L HA -0.086 4.260 4.340 0.010 0.000 0.208 651 L C 2.249 179.393 176.870 0.457 0.000 1.095 651 L CA 1.391 56.451 54.840 0.366 0.000 0.770 651 L CB -0.123 42.245 42.059 0.515 0.000 0.914 651 L HN 0.308 nan 8.230 nan 0.000 0.439 652 S N -1.791 114.165 115.700 0.427 0.000 2.535 652 S HA -0.011 4.465 4.470 0.010 0.000 0.214 652 S C 1.679 176.443 174.600 0.274 0.000 0.980 652 S CA -0.248 58.153 58.200 0.335 0.000 0.907 652 S CB -0.198 63.185 63.200 0.305 0.000 0.790 652 S HN 0.540 nan 8.310 nan 0.000 0.510 653 H N 0.723 119.951 119.070 0.263 0.000 2.491 653 H HA 0.084 4.645 4.556 0.009 0.000 0.290 653 H C 0.079 175.593 175.328 0.310 0.000 1.050 653 H CA 1.077 57.250 56.048 0.208 0.000 1.309 653 H CB -0.177 29.631 29.762 0.076 0.000 1.392 653 H HN 0.184 nan 8.280 nan 0.000 0.554 654 D N 0.820 121.153 120.400 -0.112 0.000 2.368 654 D HA 0.197 4.843 4.640 0.010 0.000 0.218 654 D C 0.157 176.485 176.300 0.046 0.000 1.112 654 D CA -0.137 53.903 54.000 0.067 0.000 0.834 654 D CB 0.223 41.107 40.800 0.140 0.000 0.953 654 D HN 0.307 nan 8.370 nan 0.000 0.505 655 L N 0.910 122.078 121.223 -0.092 0.000 2.325 655 L HA 0.170 4.516 4.340 0.010 0.000 0.284 655 L C 0.933 177.787 176.870 -0.028 0.000 1.089 655 L CA 0.038 54.745 54.840 -0.221 0.000 0.836 655 L CB 0.934 42.821 42.059 -0.287 0.000 1.184 655 L HN -0.271 nan 8.230 nan 0.000 0.444 656 D N -0.195 120.206 120.400 0.001 0.000 2.469 656 D HA 0.018 4.663 4.640 0.010 0.000 0.213 656 D C 0.777 177.152 176.300 0.125 0.000 1.135 656 D CA -0.004 54.053 54.000 0.096 0.000 0.834 656 D CB 0.398 41.235 40.800 0.062 0.000 1.009 656 D HN 0.464 nan 8.370 nan 0.000 0.507 673 A N 2.020 124.841 122.820 0.002 0.000 2.584 673 A HA 0.135 4.461 4.320 0.010 0.000 0.239 673 A C 0.016 177.625 177.584 0.042 0.000 1.043 673 A CA 0.786 52.821 52.037 -0.003 0.000 0.756 673 A CB -0.003 18.995 19.000 -0.004 0.000 0.963 673 A HN 0.353 nan 8.150 nan 0.000 0.511 674 Q N 1.619 121.451 119.800 0.055 0.000 2.230 674 Q HA 0.434 4.780 4.340 0.010 0.000 0.253 674 Q C -0.443 175.739 176.000 0.305 0.000 0.919 674 Q CA -0.579 55.309 55.803 0.141 0.000 0.908 674 Q CB 1.681 30.474 28.738 0.093 0.000 1.245 674 Q HN 0.721 nan 8.270 nan 0.000 0.437 675 L N 1.719 123.115 121.223 0.288 0.000 2.483 675 L HA 0.009 4.355 4.340 0.010 0.000 0.276 675 L C 0.390 177.421 176.870 0.268 0.000 1.213 675 L CA -0.075 54.935 54.840 0.284 0.000 0.843 675 L CB -0.168 41.995 42.059 0.173 0.000 1.107 675 L HN 0.552 nan 8.230 nan 0.000 0.487 676 Y N 1.585 121.772 120.300 -0.189 0.000 2.788 676 Y HA -0.163 4.393 4.550 0.010 0.000 0.341 676 Y C 0.785 176.400 175.900 -0.475 0.000 1.258 676 Y CA -0.053 57.667 58.100 -0.633 0.000 1.503 676 Y CB 0.450 38.351 38.460 -0.932 0.000 1.325 676 Y HN 0.590 nan 8.280 nan 0.000 0.614 677 C N 7.891 126.454 119.300 -1.227 0.000 2.334 677 C HA -0.111 4.355 4.460 0.010 0.000 0.395 677 C C 0.695 175.439 174.990 -0.411 0.000 1.507 677 C CA 0.447 58.890 59.018 -0.958 0.000 1.494 677 C CB -2.001 24.957 27.740 -1.303 0.000 2.509 677 C HN 1.029 nan 8.230 nan 0.000 0.599 678 H N 1.757 120.837 119.070 0.017 0.000 2.992 678 H HA -0.162 4.400 4.556 0.009 0.000 0.266 678 H C 0.776 176.182 175.328 0.131 0.000 1.200 678 H CA 1.124 57.240 56.048 0.114 0.000 1.135 678 H CB -1.826 28.006 29.762 0.117 0.000 1.282 678 H HN 0.835 nan 8.280 nan 0.000 0.351 679 S N 0.229 116.024 115.700 0.158 0.000 2.558 679 S HA 0.106 4.581 4.470 0.010 0.000 0.288 679 S C 1.822 176.484 174.600 0.104 0.000 1.318 679 S CA -0.043 58.225 58.200 0.112 0.000 1.056 679 S CB 0.290 63.531 63.200 0.068 0.000 0.853 679 S HN 0.336 nan 8.310 nan 0.000 0.505 680 I N 3.655 124.280 120.570 0.092 0.000 2.657 680 I HA -0.159 4.017 4.170 0.010 0.000 0.261 680 I C 1.617 177.733 176.117 -0.001 0.000 1.212 680 I CA 0.827 62.162 61.300 0.058 0.000 1.453 680 I CB -0.304 37.739 38.000 0.072 0.000 1.092 680 I HN 0.640 nan 8.210 nan 0.000 0.452 681 M N -0.045 119.562 119.600 0.011 0.000 2.556 681 M HA 0.119 4.605 4.480 0.010 0.000 0.245 681 M C 0.602 176.861 176.300 -0.069 0.000 1.128 681 M CA 0.476 55.789 55.300 0.022 0.000 1.069 681 M CB -0.792 31.851 32.600 0.072 0.000 1.469 681 M HN 0.140 nan 8.290 nan 0.000 0.494 682 E N 0.802 120.908 120.200 -0.157 0.000 2.373 682 E HA 0.102 4.458 4.350 0.010 0.000 0.267 682 E C -0.398 175.864 176.600 -0.563 0.000 1.032 682 E CA 0.258 56.514 56.400 -0.239 0.000 0.889 682 E CB 0.638 30.232 29.700 -0.177 0.000 0.984 682 E HN 0.184 nan 8.360 nan 0.000 0.425 683 H N 1.732 120.686 119.070 -0.193 0.000 2.924 683 H HA 0.224 4.785 4.556 0.010 0.000 0.333 683 H C -0.566 174.488 175.328 -0.456 0.000 0.979 683 H CA -0.502 55.428 56.048 -0.198 0.000 1.326 683 H CB 0.813 30.510 29.762 -0.109 0.000 1.600 683 H HN 0.509 nan 8.280 nan 0.000 0.520 684 H N 2.531 121.489 119.070 -0.187 0.000 2.482 684 H HA 0.315 4.877 4.556 0.010 0.000 0.344 684 H C 0.095 175.182 175.328 -0.402 0.000 1.151 684 H CA -0.315 55.620 56.048 -0.187 0.000 1.300 684 H CB 1.760 31.529 29.762 0.012 0.000 1.494 684 H HN 0.591 nan 8.280 nan 0.000 0.542 685 H N 1.097 120.311 119.070 0.240 0.000 2.797 685 H HA 0.027 4.589 4.556 0.010 0.000 0.372 685 H C -0.139 175.342 175.328 0.254 0.000 1.168 685 H CA -0.545 55.631 56.048 0.214 0.000 1.163 685 H CB 2.088 31.928 29.762 0.131 0.000 1.778 685 H HN 0.641 nan 8.280 nan 0.000 0.551 686 F N 0.904 120.977 119.950 0.205 0.000 2.695 686 F HA 0.124 4.656 4.527 0.009 0.000 0.303 686 F C 0.540 176.409 175.800 0.114 0.000 1.091 686 F CA -0.120 57.964 58.000 0.140 0.000 1.300 686 F CB 0.343 39.406 39.000 0.105 0.000 1.071 686 F HN 0.292 nan 8.300 nan 0.000 0.578 687 D N 0.834 121.239 120.400 0.008 0.000 2.097 687 D HA -0.239 4.406 4.640 0.010 0.000 0.195 687 D C 2.024 178.200 176.300 -0.207 0.000 0.989 687 D CA 1.640 55.564 54.000 -0.126 0.000 0.827 687 D CB -0.359 40.431 40.800 -0.017 0.000 0.966 687 D HN 0.492 nan 8.370 nan 0.000 0.456 688 Q N -0.301 119.432 119.800 -0.112 0.000 2.123 688 Q HA -0.121 4.225 4.340 0.010 0.000 0.199 688 Q C 2.124 178.046 176.000 -0.130 0.000 0.966 688 Q CA 1.002 56.747 55.803 -0.096 0.000 0.845 688 Q CB -0.202 28.503 28.738 -0.056 0.000 0.907 688 Q HN 0.390 nan 8.270 nan 0.000 0.439 689 C N 0.305 119.515 119.300 -0.150 0.000 2.398 689 C HA -0.153 4.313 4.460 0.010 0.000 0.276 689 C C 2.491 177.386 174.990 -0.158 0.000 1.222 689 C CA 0.948 59.910 59.018 -0.092 0.000 1.746 689 C CB -1.288 26.439 27.740 -0.022 0.000 2.039 689 C HN 0.699 nan 8.230 nan 0.000 0.470 690 L N 1.154 122.076 121.223 -0.502 0.000 2.027 690 L HA -0.110 4.236 4.340 0.010 0.000 0.206 690 L C 2.405 179.197 176.870 -0.130 0.000 1.074 690 L CA 2.734 57.335 54.840 -0.397 0.000 0.745 690 L CB -1.248 40.374 42.059 -0.730 0.000 0.898 690 L HN 0.621 nan 8.230 nan 0.000 0.433 691 M N -0.301 119.219 119.600 -0.133 0.000 2.106 691 M HA -0.280 4.206 4.480 0.010 0.000 0.259 691 M C 2.174 178.474 176.300 0.001 0.000 1.068 691 M CA 2.126 57.397 55.300 -0.048 0.000 1.100 691 M CB -0.248 32.320 32.600 -0.052 0.000 1.351 691 M HN 0.255 nan 8.290 nan 0.000 0.404 692 I N 0.344 120.921 120.570 0.012 0.000 2.252 692 I HA -0.289 3.887 4.170 0.010 0.000 0.245 692 I C 2.279 178.516 176.117 0.199 0.000 1.102 692 I CA 1.001 62.342 61.300 0.068 0.000 1.385 692 I CB -0.423 37.587 38.000 0.016 0.000 1.064 692 I HN 0.373 nan 8.210 nan 0.000 0.414 693 L N 0.664 122.026 121.223 0.231 0.000 2.187 693 L HA -0.193 4.153 4.340 0.010 0.000 0.213 693 L C 1.375 178.327 176.870 0.138 0.000 1.100 693 L CA 1.122 56.087 54.840 0.207 0.000 0.765 693 L CB -0.434 41.710 42.059 0.141 0.000 0.904 693 L HN 0.365 nan 8.230 nan 0.000 0.437 694 N N -1.262 117.504 118.700 0.109 0.000 2.235 694 N HA 0.040 4.786 4.740 0.010 0.000 0.209 694 N C 0.159 175.701 175.510 0.054 0.000 1.122 694 N CA 0.129 53.229 53.050 0.084 0.000 0.845 694 N CB 0.663 39.201 38.487 0.085 0.000 1.004 694 N HN -0.033 nan 8.380 nan 0.000 0.499 695 S N 1.654 117.391 115.700 0.062 0.000 2.537 695 S HA 0.368 4.844 4.470 0.010 0.000 0.275 695 S C -2.433 172.188 174.600 0.034 0.000 1.272 695 S CA -1.238 56.985 58.200 0.039 0.000 1.050 695 S CB 0.923 64.145 63.200 0.037 0.000 0.961 695 S HN -0.035 nan 8.310 nan 0.000 0.496 696 P HA 0.143 nan 4.420 nan 0.000 0.262 696 P C 0.812 178.121 177.300 0.015 0.000 1.182 696 P CA 1.019 64.126 63.100 0.011 0.000 0.761 696 P CB 0.235 31.937 31.700 0.003 0.000 0.795 697 G N 3.122 111.931 108.800 0.015 0.000 2.184 697 G HA2 -0.294 3.672 3.960 0.010 0.000 0.264 697 G HA3 -0.294 3.672 3.960 0.010 0.000 0.264 697 G C 0.771 175.693 174.900 0.036 0.000 0.975 697 G CA 0.002 45.112 45.100 0.017 0.000 0.642 697 G HN 0.622 nan 8.290 nan 0.000 0.536 698 N N 0.048 118.786 118.700 0.063 0.000 2.200 698 N HA 0.075 4.821 4.740 0.010 0.000 0.224 698 N C 0.286 175.867 175.510 0.118 0.000 1.179 698 N CA -0.084 53.050 53.050 0.140 0.000 0.877 698 N CB 0.464 39.064 38.487 0.188 0.000 1.072 698 N HN 0.524 nan 8.380 nan 0.000 0.519 699 Q N 1.642 121.466 119.800 0.040 0.000 2.837 699 Q HA 0.175 4.521 4.340 0.010 0.000 0.235 699 Q C 1.598 177.564 176.000 -0.057 0.000 1.348 699 Q CA -0.169 55.636 55.803 0.003 0.000 0.990 699 Q CB -0.116 28.624 28.738 0.003 0.000 1.570 699 Q HN 0.494 nan 8.270 nan 0.000 0.575 700 I N -2.148 118.322 120.570 -0.165 0.000 2.916 700 I HA -0.140 4.036 4.170 0.010 0.000 0.267 700 I C 0.767 176.790 176.117 -0.157 0.000 1.263 700 I CA 1.006 62.163 61.300 -0.238 0.000 1.471 700 I CB -0.001 37.675 38.000 -0.539 0.000 1.089 700 I HN 0.382 nan 8.210 nan 0.000 0.468 701 L N 1.383 122.552 121.223 -0.090 0.000 2.741 701 L HA 0.195 4.541 4.340 0.010 0.000 0.237 701 L C 2.211 179.101 176.870 0.035 0.000 1.178 701 L CA 0.204 55.039 54.840 -0.008 0.000 0.973 701 L CB -0.173 41.950 42.059 0.106 0.000 1.255 701 L HN 0.345 nan 8.230 nan 0.000 0.498 702 S N -0.466 115.232 115.700 -0.003 0.000 2.402 702 S HA -0.110 4.365 4.470 0.010 0.000 0.229 702 S C 2.007 176.612 174.600 0.007 0.000 1.021 702 S CA 1.009 59.197 58.200 -0.021 0.000 0.974 702 S CB -0.540 62.647 63.200 -0.022 0.000 0.800 702 S HN 0.445 nan 8.310 nan 0.000 0.484 703 G N 1.621 110.450 108.800 0.048 0.000 2.509 703 G HA2 0.167 4.133 3.960 0.010 0.000 0.218 703 G HA3 0.167 4.133 3.960 0.010 0.000 0.218 703 G C 0.567 175.542 174.900 0.126 0.000 1.124 703 G CA 0.017 45.169 45.100 0.088 0.000 0.776 703 G HN 0.479 nan 8.290 nan 0.000 0.547 704 L N 2.094 123.393 121.223 0.127 0.000 2.397 704 L HA 0.240 4.586 4.340 0.010 0.000 0.271 704 L C 1.145 178.079 176.870 0.106 0.000 1.148 704 L CA -0.509 54.424 54.840 0.155 0.000 0.825 704 L CB 0.885 43.029 42.059 0.141 0.000 1.117 704 L HN 0.199 nan 8.230 nan 0.000 0.456 705 S N 2.555 118.323 115.700 0.113 0.000 2.580 705 S HA 0.090 4.566 4.470 0.010 0.000 0.266 705 S C 1.371 176.029 174.600 0.097 0.000 1.354 705 S CA -0.573 57.675 58.200 0.080 0.000 1.008 705 S CB 0.748 63.995 63.200 0.078 0.000 0.898 705 S HN 0.644 nan 8.310 nan 0.000 0.555 706 I N -1.730 118.880 120.570 0.067 0.000 2.264 706 I HA -0.159 4.017 4.170 0.010 0.000 0.248 706 I C 1.883 178.086 176.117 0.144 0.000 1.111 706 I CA 1.645 63.000 61.300 0.092 0.000 1.382 706 I CB -0.722 37.307 38.000 0.048 0.000 1.060 706 I HN 0.581 nan 8.210 nan 0.000 0.418 707 E N 1.676 121.937 120.200 0.102 0.000 2.047 707 E HA -0.163 4.192 4.350 0.010 0.000 0.191 707 E C 2.141 178.796 176.600 0.092 0.000 0.987 707 E CA 1.430 57.882 56.400 0.087 0.000 0.799 707 E CB -0.235 29.504 29.700 0.064 0.000 0.752 707 E HN 0.567 nan 8.360 nan 0.000 0.449 708 E N -0.265 119.999 120.200 0.107 0.000 2.097 708 E HA -0.261 4.095 4.350 0.010 0.000 0.196 708 E C 1.917 178.571 176.600 0.090 0.000 1.000 708 E CA 1.379 57.843 56.400 0.106 0.000 0.804 708 E CB -0.243 29.545 29.700 0.146 0.000 0.740 708 E HN 0.329 nan 8.360 nan 0.000 0.454 709 Y N 1.568 121.870 120.300 0.003 0.000 2.163 709 Y HA -0.187 4.368 4.550 0.008 0.000 0.288 709 Y C 1.996 177.899 175.900 0.005 0.000 1.136 709 Y CA 1.673 59.767 58.100 -0.009 0.000 1.147 709 Y CB 0.070 38.531 38.460 0.002 0.000 0.987 709 Y HN -0.180 nan 8.280 nan 0.000 0.509 710 K N -0.743 119.704 120.400 0.078 0.000 2.097 710 K HA -0.131 4.195 4.320 0.010 0.000 0.206 710 K C 1.996 178.552 176.600 -0.073 0.000 1.049 710 K CA 1.881 58.158 56.287 -0.017 0.000 0.933 710 K CB -0.276 32.266 32.500 0.069 0.000 0.717 710 K HN 0.279 nan 8.250 nan 0.000 0.442 711 T N 0.329 114.860 114.554 -0.037 0.000 2.812 711 T HA -0.092 4.264 4.350 0.010 0.000 0.264 711 T C 1.851 176.504 174.700 -0.078 0.000 1.042 711 T CA 1.547 63.622 62.100 -0.041 0.000 1.140 711 T CB -0.228 68.637 68.868 -0.004 0.000 0.870 711 T HN 0.247 nan 8.240 nan 0.000 0.445 712 T N 2.619 117.110 114.554 -0.105 0.000 2.746 712 T HA 0.056 4.412 4.350 0.010 0.000 0.267 712 T C 1.961 176.573 174.700 -0.146 0.000 1.039 712 T CA 0.813 62.834 62.100 -0.131 0.000 1.142 712 T CB -0.386 68.377 68.868 -0.174 0.000 0.866 712 T HN 0.247 nan 8.240 nan 0.000 0.444 713 L N 0.741 121.833 121.223 -0.220 0.000 2.083 713 L HA -0.089 4.257 4.340 0.010 0.000 0.209 713 L C 2.699 179.445 176.870 -0.208 0.000 1.083 713 L CA 1.404 56.139 54.840 -0.175 0.000 0.752 713 L CB -0.554 41.366 42.059 -0.232 0.000 0.899 713 L HN 0.269 nan 8.230 nan 0.000 0.433 714 K N 1.085 121.374 120.400 -0.185 0.000 2.057 714 K HA -0.182 4.144 4.320 0.010 0.000 0.207 714 K C 2.054 178.562 176.600 -0.153 0.000 1.049 714 K CA 1.445 57.623 56.287 -0.181 0.000 0.931 714 K CB -0.083 32.349 32.500 -0.114 0.000 0.714 714 K HN 0.206 nan 8.250 nan 0.000 0.440 715 I N 0.937 121.443 120.570 -0.107 0.000 2.315 715 I HA -0.248 3.928 4.170 0.010 0.000 0.248 715 I C 2.188 178.263 176.117 -0.070 0.000 1.117 715 I CA 0.933 62.187 61.300 -0.078 0.000 1.404 715 I CB -0.158 37.811 38.000 -0.052 0.000 1.071 715 I HN 0.173 nan 8.210 nan 0.000 0.419 716 I N 0.799 121.337 120.570 -0.053 0.000 2.179 716 I HA -0.307 3.869 4.170 0.010 0.000 0.242 716 I C 2.510 178.633 176.117 0.010 0.000 1.088 716 I CA 1.578 62.897 61.300 0.030 0.000 1.357 716 I CB -0.376 37.713 38.000 0.148 0.000 1.051 716 I HN 0.168 nan 8.210 nan 0.000 0.409 717 K N 0.469 120.744 120.400 -0.207 0.000 2.009 717 K HA -0.235 4.090 4.320 0.010 0.000 0.210 717 K C 2.173 178.690 176.600 -0.138 0.000 1.049 717 K CA 1.548 57.623 56.287 -0.352 0.000 0.929 717 K CB -0.270 31.802 32.500 -0.712 0.000 0.714 717 K HN 0.363 nan 8.250 nan 0.000 0.440 718 Q N 0.113 119.835 119.800 -0.130 0.000 2.096 718 Q HA -0.174 4.172 4.340 0.010 0.000 0.204 718 Q C 2.175 178.137 176.000 -0.064 0.000 0.982 718 Q CA 1.677 57.430 55.803 -0.084 0.000 0.850 718 Q CB -0.208 28.480 28.738 -0.083 0.000 0.901 718 Q HN 0.381 nan 8.270 nan 0.000 0.422 719 A N 0.427 123.213 122.820 -0.057 0.000 1.968 719 A HA -0.113 4.213 4.320 0.010 0.000 0.217 719 A C 1.973 179.529 177.584 -0.048 0.000 1.169 719 A CA 0.871 52.870 52.037 -0.063 0.000 0.638 719 A CB -0.402 18.566 19.000 -0.052 0.000 0.812 719 A HN 0.291 nan 8.150 nan 0.000 0.446 720 I N -0.417 120.166 120.570 0.021 0.000 2.286 720 I HA -0.200 3.975 4.170 0.010 0.000 0.245 720 I C 2.230 178.355 176.117 0.014 0.000 1.104 720 I CA 0.927 62.266 61.300 0.066 0.000 1.397 720 I CB -0.268 37.855 38.000 0.205 0.000 1.072 720 I HN 0.273 nan 8.210 nan 0.000 0.417 721 L N 0.628 121.869 121.223 0.031 0.000 2.131 721 L HA -0.175 4.171 4.340 0.010 0.000 0.210 721 L C 2.797 179.668 176.870 0.001 0.000 1.092 721 L CA 1.064 55.928 54.840 0.040 0.000 0.759 721 L CB -0.715 41.365 42.059 0.034 0.000 0.903 721 L HN 0.230 nan 8.230 nan 0.000 0.435 722 A N 0.200 122.991 122.820 -0.049 0.000 2.076 722 A HA -0.214 4.112 4.320 0.010 0.000 0.220 722 A C 2.316 179.836 177.584 -0.105 0.000 1.160 722 A CA 2.074 54.066 52.037 -0.075 0.000 0.653 722 A CB -0.888 18.042 19.000 -0.117 0.000 0.801 722 A HN 0.543 nan 8.150 nan 0.000 0.455 723 T N -2.318 112.121 114.554 -0.191 0.000 3.160 723 T HA 0.022 4.378 4.350 0.010 0.000 0.257 723 T C -0.126 174.489 174.700 -0.143 0.000 1.147 723 T CA 0.344 62.273 62.100 -0.285 0.000 1.064 723 T CB -0.490 68.053 68.868 -0.541 0.000 0.949 723 T HN 0.270 nan 8.240 nan 0.000 0.526 724 D N 1.670 122.082 120.400 0.020 0.000 2.363 724 D HA 0.130 4.775 4.640 0.010 0.000 0.263 724 D C 1.299 177.653 176.300 0.090 0.000 1.258 724 D CA -0.196 53.884 54.000 0.133 0.000 0.907 724 D CB 0.720 41.589 40.800 0.115 0.000 1.107 724 D HN 0.117 nan 8.370 nan 0.000 0.495 725 L N 2.199 123.492 121.223 0.117 0.000 2.127 725 L HA -0.252 4.094 4.340 0.010 0.000 0.211 725 L C 2.057 179.014 176.870 0.145 0.000 1.089 725 L CA 1.188 56.120 54.840 0.154 0.000 0.757 725 L CB -0.170 41.999 42.059 0.183 0.000 0.899 725 L HN 0.427 nan 8.230 nan 0.000 0.434 726 A N -0.307 122.561 122.820 0.080 0.000 1.978 726 A HA -0.209 4.117 4.320 0.010 0.000 0.220 726 A C 2.180 179.800 177.584 0.061 0.000 1.170 726 A CA 1.349 53.430 52.037 0.073 0.000 0.636 726 A CB -0.450 18.606 19.000 0.093 0.000 0.810 726 A HN 0.459 nan 8.150 nan 0.000 0.448 727 L N -2.212 119.057 121.223 0.076 0.000 2.131 727 L HA -0.105 4.241 4.340 0.010 0.000 0.206 727 L C 2.534 179.409 176.870 0.008 0.000 1.087 727 L CA 1.291 56.158 54.840 0.044 0.000 0.767 727 L CB -0.493 41.599 42.059 0.055 0.000 0.917 727 L HN 0.631 nan 8.230 nan 0.000 0.441 728 Y N 1.017 121.274 120.300 -0.072 0.000 2.128 728 Y HA -0.262 4.294 4.550 0.010 0.000 0.284 728 Y C 2.270 178.099 175.900 -0.118 0.000 1.154 728 Y CA 1.609 59.639 58.100 -0.117 0.000 1.149 728 Y CB -0.302 38.088 38.460 -0.117 0.000 0.976 728 Y HN 0.022 nan 8.280 nan 0.000 0.505 729 I N 0.534 120.916 120.570 -0.314 0.000 2.315 729 I HA -0.261 3.915 4.170 0.010 0.000 0.248 729 I C 2.618 178.560 176.117 -0.291 0.000 1.117 729 I CA 1.595 62.662 61.300 -0.388 0.000 1.404 729 I CB -0.440 37.486 38.000 -0.124 0.000 1.071 729 I HN 0.195 nan 8.210 nan 0.000 0.419 730 K N 1.223 121.518 120.400 -0.174 0.000 2.057 730 K HA -0.124 4.202 4.320 0.010 0.000 0.206 730 K C 2.130 178.638 176.600 -0.153 0.000 1.050 730 K CA 1.382 57.598 56.287 -0.119 0.000 0.935 730 K CB 0.100 32.569 32.500 -0.052 0.000 0.715 730 K HN 0.245 nan 8.250 nan 0.000 0.439 731 R N -0.210 120.170 120.500 -0.200 0.000 2.265 731 R HA 0.061 4.407 4.340 0.010 0.000 0.194 731 R C 2.225 178.359 176.300 -0.276 0.000 0.931 731 R CA 0.245 56.240 56.100 -0.175 0.000 1.032 731 R CB 0.175 30.399 30.300 -0.127 0.000 0.980 731 R HN 0.254 nan 8.270 nan 0.000 0.497 732 R N 0.317 120.516 120.500 -0.501 0.000 2.120 732 R HA -0.024 4.321 4.340 0.010 0.000 0.234 732 R C 1.958 177.762 176.300 -0.827 0.000 1.123 732 R CA 1.620 57.235 56.100 -0.809 0.000 0.975 732 R CB -0.783 28.743 30.300 -1.291 0.000 0.866 732 R HN 0.109 nan 8.270 nan 0.000 0.446 733 G N 1.589 110.107 108.800 -0.470 0.000 2.476 733 G HA2 -0.390 3.576 3.960 0.010 0.000 0.218 733 G HA3 -0.390 3.576 3.960 0.010 0.000 0.218 733 G C 1.350 176.187 174.900 -0.105 0.000 1.164 733 G CA 1.056 46.027 45.100 -0.215 0.000 0.768 733 G HN 0.613 nan 8.290 nan 0.000 0.560 734 E N -0.663 119.492 120.200 -0.074 0.000 2.085 734 E HA -0.177 4.179 4.350 0.010 0.000 0.194 734 E C 2.120 178.773 176.600 0.088 0.000 0.994 734 E CA 0.941 57.357 56.400 0.027 0.000 0.801 734 E CB -0.300 29.442 29.700 0.071 0.000 0.743 734 E HN 0.354 nan 8.360 nan 0.000 0.453 735 F N 0.805 120.670 119.950 -0.142 0.000 2.069 735 F HA -0.176 4.356 4.527 0.009 0.000 0.298 735 F C 1.841 177.662 175.800 0.036 0.000 1.113 735 F CA 1.656 59.599 58.000 -0.094 0.000 1.214 735 F CB -0.758 38.120 39.000 -0.203 0.000 0.978 735 F HN 0.056 nan 8.300 nan 0.000 0.474 736 F N 0.154 120.017 119.950 -0.145 0.000 2.216 736 F HA -0.208 4.324 4.527 0.009 0.000 0.300 736 F C 2.454 178.129 175.800 -0.210 0.000 1.085 736 F CA 0.870 58.712 58.000 -0.262 0.000 1.326 736 F CB -0.435 38.494 39.000 -0.118 0.000 1.027 736 F HN 0.113 nan 8.300 nan 0.000 0.497 737 E N 1.297 121.533 120.200 0.060 0.000 2.072 737 E HA -0.139 4.216 4.350 0.010 0.000 0.190 737 E C 2.066 178.662 176.600 -0.006 0.000 0.982 737 E CA 0.899 57.310 56.400 0.019 0.000 0.803 737 E CB -0.370 29.348 29.700 0.029 0.000 0.755 737 E HN 0.347 nan 8.360 nan 0.000 0.453 738 L N 0.218 121.450 121.223 0.016 0.000 2.042 738 L HA -0.195 4.150 4.340 0.010 0.000 0.210 738 L C 2.502 179.369 176.870 -0.006 0.000 1.076 738 L CA 1.276 56.149 54.840 0.055 0.000 0.749 738 L CB -0.400 41.768 42.059 0.181 0.000 0.893 738 L HN 0.252 nan 8.230 nan 0.000 0.432 739 I N -0.662 119.815 120.570 -0.154 0.000 2.286 739 I HA -0.243 3.933 4.170 0.010 0.000 0.245 739 I C 2.847 178.829 176.117 -0.225 0.000 1.104 739 I CA 0.951 62.110 61.300 -0.235 0.000 1.397 739 I CB -0.304 37.411 38.000 -0.475 0.000 1.072 739 I HN 0.258 nan 8.210 nan 0.000 0.417 740 R N 1.829 122.210 120.500 -0.199 0.000 2.096 740 R HA -0.156 4.190 4.340 0.010 0.000 0.235 740 R C 1.629 177.853 176.300 -0.126 0.000 1.127 740 R CA 1.174 57.163 56.100 -0.185 0.000 0.968 740 R CB -0.094 30.133 30.300 -0.120 0.000 0.861 740 R HN 0.268 nan 8.270 nan 0.000 0.440 741 K N 0.132 120.485 120.400 -0.078 0.000 2.867 741 K HA 0.034 4.359 4.320 0.010 0.000 0.318 741 K C 0.499 177.070 176.600 -0.049 0.000 1.081 741 K CA 0.383 56.642 56.287 -0.047 0.000 1.275 741 K CB 0.034 32.523 32.500 -0.018 0.000 1.472 741 K HN 0.142 nan 8.250 nan 0.000 0.514 742 N N 0.291 118.981 118.700 -0.016 0.000 2.581 742 N HA 0.056 4.802 4.740 0.010 0.000 0.274 742 N C -0.671 174.859 175.510 0.033 0.000 1.629 742 N CA 0.186 53.237 53.050 0.002 0.000 0.884 742 N CB 1.085 39.568 38.487 -0.008 0.000 1.423 742 N HN 0.347 nan 8.380 nan 0.000 0.507 743 Q N -0.418 119.416 119.800 0.056 0.000 2.247 743 Q HA 0.195 4.541 4.340 0.010 0.000 0.211 743 Q C -0.022 176.038 176.000 0.100 0.000 0.861 743 Q CA -0.277 55.561 55.803 0.058 0.000 0.949 743 Q CB 0.616 29.383 28.738 0.049 0.000 1.115 743 Q HN 0.247 nan 8.270 nan 0.000 0.507 744 F N 2.376 122.319 119.950 -0.012 0.000 2.543 744 F HA 0.175 4.708 4.527 0.009 0.000 0.375 744 F C -0.312 175.490 175.800 0.004 0.000 1.075 744 F CA -0.063 57.943 58.000 0.010 0.000 1.225 744 F CB 0.432 39.428 39.000 -0.006 0.000 1.099 744 F HN -0.140 nan 8.300 nan 0.000 0.561 745 N N 6.186 124.463 118.700 -0.705 0.000 2.571 745 N HA 0.187 4.933 4.740 0.010 0.000 0.286 745 N C 0.272 175.439 175.510 -0.571 0.000 1.138 745 N CA -0.399 52.308 53.050 -0.572 0.000 0.859 745 N CB 1.421 39.773 38.487 -0.225 0.000 1.414 745 N HN 0.676 nan 8.380 nan 0.000 0.529 746 L N 2.334 123.184 121.223 -0.622 0.000 2.353 746 L HA -0.154 4.192 4.340 0.010 0.000 0.220 746 L C 2.050 178.821 176.870 -0.165 0.000 1.133 746 L CA 1.254 55.879 54.840 -0.358 0.000 0.798 746 L CB -0.107 41.778 42.059 -0.291 0.000 0.922 746 L HN 0.647 nan 8.230 nan 0.000 0.445 747 E N 0.274 120.383 120.200 -0.152 0.000 2.065 747 E HA -0.216 4.140 4.350 0.010 0.000 0.201 747 E C 0.265 176.840 176.600 -0.041 0.000 1.016 747 E CA 1.399 57.751 56.400 -0.080 0.000 0.818 747 E CB -0.853 28.802 29.700 -0.075 0.000 0.749 747 E HN 0.563 nan 8.360 nan 0.000 0.453 748 D N 0.967 121.348 120.400 -0.032 0.000 2.304 748 D HA 0.049 4.695 4.640 0.010 0.000 0.250 748 D C -1.825 174.499 176.300 0.040 0.000 1.107 748 D CA -2.062 51.947 54.000 0.014 0.000 0.885 748 D CB 1.237 42.060 40.800 0.038 0.000 1.192 748 D HN -0.132 nan 8.370 nan 0.000 0.436 749 P HA -0.259 nan 4.420 nan 0.000 0.218 749 P C 1.252 178.597 177.300 0.076 0.000 1.152 749 P CA 1.418 64.550 63.100 0.053 0.000 0.857 749 P CB -0.116 31.616 31.700 0.054 0.000 0.787 750 H N -0.156 118.928 119.070 0.023 0.000 2.307 750 H HA -0.017 4.545 4.556 0.010 0.000 0.303 750 H C 1.833 177.202 175.328 0.068 0.000 1.073 750 H CA 1.412 57.481 56.048 0.035 0.000 1.338 750 H CB -0.083 29.697 29.762 0.030 0.000 1.389 750 H HN 0.153 nan 8.280 nan 0.000 0.503 751 Q N 0.214 120.056 119.800 0.069 0.000 2.291 751 Q HA -0.131 4.215 4.340 0.010 0.000 0.205 751 Q C 2.241 178.324 176.000 0.139 0.000 0.970 751 Q CA 1.122 56.992 55.803 0.112 0.000 0.876 751 Q CB 0.178 29.006 28.738 0.150 0.000 0.935 751 Q HN 0.159 nan 8.270 nan 0.000 0.455 752 K N 1.634 122.076 120.400 0.071 0.000 2.025 752 K HA -0.154 4.172 4.320 0.010 0.000 0.207 752 K C 1.511 178.157 176.600 0.077 0.000 1.049 752 K CA 1.598 57.950 56.287 0.107 0.000 0.933 752 K CB -0.006 32.529 32.500 0.057 0.000 0.714 752 K HN 0.131 nan 8.250 nan 0.000 0.438 753 E N 0.436 120.622 120.200 -0.022 0.000 2.110 753 E HA -0.161 4.195 4.350 0.010 0.000 0.193 753 E C 1.830 178.360 176.600 -0.116 0.000 0.988 753 E CA 1.055 57.412 56.400 -0.072 0.000 0.804 753 E CB -0.203 29.441 29.700 -0.095 0.000 0.745 753 E HN 0.223 nan 8.360 nan 0.000 0.458 754 L N 0.495 121.624 121.223 -0.157 0.000 2.056 754 L HA -0.137 4.209 4.340 0.010 0.000 0.207 754 L C 2.152 178.900 176.870 -0.203 0.000 1.078 754 L CA 1.587 56.311 54.840 -0.192 0.000 0.749 754 L CB -0.496 41.449 42.059 -0.190 0.000 0.901 754 L HN 0.143 nan 8.230 nan 0.000 0.433 755 F N 0.847 120.696 119.950 -0.169 0.000 2.146 755 F HA -0.180 4.352 4.527 0.008 0.000 0.298 755 F C 2.290 177.985 175.800 -0.175 0.000 1.096 755 F CA 1.434 59.319 58.000 -0.191 0.000 1.275 755 F CB -0.417 38.679 39.000 0.160 0.000 1.008 755 F HN 0.005 nan 8.300 nan 0.000 0.480 756 L N -0.014 121.050 121.223 -0.265 0.000 2.079 756 L HA -0.224 4.122 4.340 0.010 0.000 0.210 756 L C 2.754 179.418 176.870 -0.343 0.000 1.081 756 L CA 1.222 55.869 54.840 -0.322 0.000 0.752 756 L CB -1.249 40.733 42.059 -0.127 0.000 0.896 756 L HN 0.274 nan 8.230 nan 0.000 0.433 757 A N -0.474 122.171 122.820 -0.291 0.000 1.897 757 A HA -0.158 4.167 4.320 0.010 0.000 0.215 757 A C 2.306 179.708 177.584 -0.303 0.000 1.181 757 A CA 1.204 53.092 52.037 -0.248 0.000 0.620 757 A CB -0.296 18.592 19.000 -0.187 0.000 0.821 757 A HN 0.239 nan 8.150 nan 0.000 0.443 758 M N -0.949 118.396 119.600 -0.426 0.000 2.159 758 M HA -0.092 4.394 4.480 0.010 0.000 0.263 758 M C 2.102 178.151 176.300 -0.419 0.000 1.063 758 M CA 1.140 56.180 55.300 -0.434 0.000 1.110 758 M CB -1.282 30.861 32.600 -0.762 0.000 1.374 758 M HN 0.438 nan 8.290 nan 0.000 0.411 759 L N 0.356 121.254 121.223 -0.543 0.000 2.093 759 L HA -0.102 4.244 4.340 0.010 0.000 0.208 759 L C 2.257 178.951 176.870 -0.295 0.000 1.085 759 L CA 1.557 56.132 54.840 -0.441 0.000 0.755 759 L CB -0.570 41.127 42.059 -0.603 0.000 0.904 759 L HN 0.160 nan 8.230 nan 0.000 0.435 760 M N -1.108 118.316 119.600 -0.293 0.000 2.080 760 M HA -0.179 4.307 4.480 0.010 0.000 0.260 760 M C 2.177 178.319 176.300 -0.265 0.000 1.068 760 M CA 2.036 57.185 55.300 -0.252 0.000 1.109 760 M CB -1.605 30.852 32.600 -0.237 0.000 1.342 760 M HN 0.259 nan 8.290 nan 0.000 0.405 761 T N 1.094 115.470 114.554 -0.296 0.000 2.746 761 T HA -0.079 4.277 4.350 0.010 0.000 0.267 761 T C 1.884 176.378 174.700 -0.343 0.000 1.039 761 T CA 1.683 63.565 62.100 -0.364 0.000 1.142 761 T CB -0.364 68.180 68.868 -0.540 0.000 0.866 761 T HN 0.492 nan 8.240 nan 0.000 0.444 762 A N 0.534 123.166 122.820 -0.313 0.000 1.902 762 A HA -0.124 4.202 4.320 0.010 0.000 0.217 762 A C 2.688 180.288 177.584 0.026 0.000 1.181 762 A CA 1.547 53.455 52.037 -0.214 0.000 0.623 762 A CB -1.251 17.661 19.000 -0.146 0.000 0.818 762 A HN 0.645 nan 8.150 nan 0.000 0.443 763 C N -0.982 118.290 119.300 -0.046 0.000 2.466 763 C HA -0.046 4.420 4.460 0.010 0.000 0.278 763 C C 2.437 177.406 174.990 -0.035 0.000 1.288 763 C CA 1.052 60.056 59.018 -0.023 0.000 1.722 763 C CB -1.098 26.595 27.740 -0.079 0.000 2.017 763 C HN 0.704 nan 8.230 nan 0.000 0.488 764 D N 0.743 121.089 120.400 -0.090 0.000 2.144 764 D HA -0.073 4.573 4.640 0.010 0.000 0.199 764 D C 1.684 178.049 176.300 0.109 0.000 0.984 764 D CA 1.088 55.083 54.000 -0.008 0.000 0.834 764 D CB -0.151 40.590 40.800 -0.099 0.000 0.955 764 D HN 0.437 nan 8.370 nan 0.000 0.465 765 L N 0.101 121.317 121.223 -0.012 0.000 2.607 765 L HA 0.118 4.464 4.340 0.010 0.000 0.228 765 L C 1.968 178.948 176.870 0.184 0.000 1.123 765 L CA 0.317 55.157 54.840 0.001 0.000 0.890 765 L CB -0.054 41.971 42.059 -0.056 0.000 1.103 765 L HN 0.004 nan 8.230 nan 0.000 0.468 766 S N 0.173 115.981 115.700 0.180 0.000 2.507 766 S HA -0.099 4.377 4.470 0.010 0.000 0.235 766 S C 2.158 176.827 174.600 0.114 0.000 0.988 766 S CA 0.649 58.935 58.200 0.143 0.000 0.944 766 S CB -0.126 63.137 63.200 0.106 0.000 0.762 766 S HN 0.356 nan 8.310 nan 0.000 0.526 767 A N 1.860 124.777 122.820 0.162 0.000 1.997 767 A HA -0.098 4.228 4.320 0.010 0.000 0.221 767 A C 2.029 179.710 177.584 0.161 0.000 1.172 767 A CA 1.686 53.821 52.037 0.163 0.000 0.645 767 A CB -0.831 18.282 19.000 0.189 0.000 0.813 767 A HN 0.584 nan 8.150 nan 0.000 0.454 768 I N 0.376 121.054 120.570 0.179 0.000 2.756 768 I HA -0.121 4.055 4.170 0.010 0.000 0.262 768 I C 2.239 178.418 176.117 0.103 0.000 1.225 768 I CA 1.974 63.396 61.300 0.205 0.000 1.472 768 I CB -0.152 38.015 38.000 0.279 0.000 1.094 768 I HN 0.479 nan 8.210 nan 0.000 0.454 769 T N -2.924 111.618 114.554 -0.021 0.000 3.107 769 T HA 0.139 4.495 4.350 0.010 0.000 0.249 769 T C 0.976 175.649 174.700 -0.046 0.000 1.096 769 T CA -0.342 61.669 62.100 -0.149 0.000 1.012 769 T CB -0.136 68.496 68.868 -0.394 0.000 0.977 769 T HN -0.069 nan 8.240 nan 0.000 0.527 770 K N 2.579 123.004 120.400 0.042 0.000 2.219 770 K HA 0.335 4.661 4.320 0.010 0.000 0.258 770 K C -2.628 174.016 176.600 0.073 0.000 1.008 770 K CA -2.434 53.893 56.287 0.068 0.000 0.928 770 K CB 0.078 32.636 32.500 0.097 0.000 0.983 770 K HN 0.123 nan 8.250 nan 0.000 0.484 771 P HA -0.138 nan 4.420 nan 0.000 0.266 771 P C 0.908 178.267 177.300 0.098 0.000 1.193 771 P CA 0.095 63.242 63.100 0.079 0.000 0.770 771 P CB 0.343 32.077 31.700 0.056 0.000 0.836 772 W N 5.565 126.821 121.300 -0.073 0.000 2.290 772 W HA -0.197 4.469 4.660 0.009 0.000 0.323 772 W C -1.368 175.078 176.519 -0.121 0.000 1.260 772 W CA 1.874 59.143 57.345 -0.127 0.000 1.266 772 W CB -1.933 27.428 29.460 -0.165 0.000 1.149 772 W HN 0.410 nan 8.180 nan 0.000 0.482 773 P HA -0.156 nan 4.420 nan 0.000 0.218 773 P C 1.610 178.671 177.300 -0.398 0.000 1.149 773 P CA 1.926 64.749 63.100 -0.462 0.000 0.817 773 P CB -0.320 31.245 31.700 -0.224 0.000 0.785 774 I N -0.832 119.602 120.570 -0.228 0.000 2.233 774 I HA -0.226 3.950 4.170 0.010 0.000 0.243 774 I C 2.635 178.727 176.117 -0.041 0.000 1.093 774 I CA 1.217 62.456 61.300 -0.102 0.000 1.380 774 I CB -0.603 37.421 38.000 0.040 0.000 1.067 774 I HN -0.073 nan 8.210 nan 0.000 0.413 775 Q N 1.371 121.129 119.800 -0.070 0.000 2.050 775 Q HA -0.286 4.060 4.340 0.010 0.000 0.202 775 Q C 2.117 178.084 176.000 -0.056 0.000 0.980 775 Q CA 1.967 57.785 55.803 0.025 0.000 0.840 775 Q CB -0.481 28.339 28.738 0.138 0.000 0.898 775 Q HN 0.470 nan 8.270 nan 0.000 0.424 776 Q N -0.503 118.970 119.800 -0.546 0.000 2.045 776 Q HA -0.225 4.121 4.340 0.010 0.000 0.206 776 Q C 2.287 178.192 176.000 -0.159 0.000 0.991 776 Q CA 1.553 57.001 55.803 -0.591 0.000 0.851 776 Q CB -0.134 27.804 28.738 -1.333 0.000 0.911 776 Q HN 0.307 nan 8.270 nan 0.000 0.418 777 R N 0.203 120.569 120.500 -0.223 0.000 2.094 777 R HA -0.163 4.183 4.340 0.010 0.000 0.239 777 R C 2.316 178.679 176.300 0.105 0.000 1.137 777 R CA 1.719 57.755 56.100 -0.107 0.000 0.943 777 R CB -0.646 29.460 30.300 -0.323 0.000 0.850 777 R HN 0.411 nan 8.270 nan 0.000 0.433 778 I N 0.344 121.036 120.570 0.204 0.000 2.163 778 I HA -0.300 3.876 4.170 0.010 0.000 0.243 778 I C 2.572 178.770 176.117 0.135 0.000 1.085 778 I CA 1.476 62.913 61.300 0.228 0.000 1.347 778 I CB -0.437 37.684 38.000 0.201 0.000 1.044 778 I HN 0.206 nan 8.210 nan 0.000 0.408 779 A N 0.367 123.277 122.820 0.150 0.000 1.902 779 A HA -0.195 4.131 4.320 0.010 0.000 0.217 779 A C 2.230 179.884 177.584 0.116 0.000 1.181 779 A CA 1.500 53.611 52.037 0.125 0.000 0.623 779 A CB -0.474 18.658 19.000 0.219 0.000 0.818 779 A HN 0.426 nan 8.150 nan 0.000 0.443 780 E N -0.041 120.247 120.200 0.148 0.000 2.072 780 E HA -0.140 4.216 4.350 0.010 0.000 0.191 780 E C 2.056 178.727 176.600 0.119 0.000 0.985 780 E CA 0.991 57.473 56.400 0.136 0.000 0.801 780 E CB -0.350 29.417 29.700 0.112 0.000 0.750 780 E HN 0.650 nan 8.360 nan 0.000 0.452 781 L N 0.650 121.938 121.223 0.109 0.000 2.027 781 L HA -0.146 4.200 4.340 0.010 0.000 0.206 781 L C 2.607 179.522 176.870 0.074 0.000 1.074 781 L CA 0.679 55.581 54.840 0.102 0.000 0.745 781 L CB -0.367 41.769 42.059 0.128 0.000 0.898 781 L HN -0.008 nan 8.230 nan 0.000 0.433 782 V N 0.087 120.013 119.914 0.020 0.000 2.343 782 V HA -0.313 3.813 4.120 0.010 0.000 0.247 782 V C 2.730 178.729 176.094 -0.157 0.000 1.051 782 V CA 1.875 64.099 62.300 -0.127 0.000 1.036 782 V CB -0.790 30.869 31.823 -0.273 0.000 0.654 782 V HN 0.493 nan 8.190 nan 0.000 0.451 783 A N -0.634 122.204 122.820 0.031 0.000 1.902 783 A HA -0.234 4.091 4.320 0.010 0.000 0.217 783 A C 2.399 180.188 177.584 0.342 0.000 1.181 783 A CA 2.539 54.732 52.037 0.260 0.000 0.623 783 A CB -1.010 18.223 19.000 0.388 0.000 0.818 783 A HN 0.492 nan 8.150 nan 0.000 0.443 784 T N -0.063 114.633 114.554 0.236 0.000 2.746 784 T HA -0.141 4.215 4.350 0.010 0.000 0.267 784 T C 1.756 176.551 174.700 0.158 0.000 1.039 784 T CA 1.793 64.016 62.100 0.206 0.000 1.142 784 T CB -0.273 68.675 68.868 0.133 0.000 0.866 784 T HN 0.668 nan 8.240 nan 0.000 0.444 785 E N 0.001 120.279 120.200 0.129 0.000 2.110 785 E HA -0.092 4.264 4.350 0.010 0.000 0.193 785 E C 1.719 178.406 176.600 0.145 0.000 0.988 785 E CA 1.027 57.499 56.400 0.121 0.000 0.804 785 E CB -0.191 29.610 29.700 0.168 0.000 0.745 785 E HN 0.549 nan 8.360 nan 0.000 0.458 786 F N -0.348 119.588 119.950 -0.025 0.000 2.147 786 F HA -0.006 4.526 4.527 0.010 0.000 0.291 786 F C 1.631 177.371 175.800 -0.101 0.000 1.093 786 F CA 1.045 58.962 58.000 -0.139 0.000 1.263 786 F CB -0.184 38.509 39.000 -0.511 0.000 1.036 786 F HN -0.093 nan 8.300 nan 0.000 0.481 787 F N 0.506 120.548 119.950 0.153 0.000 2.293 787 F HA -0.120 4.413 4.527 0.010 0.000 0.300 787 F C 1.032 176.787 175.800 -0.075 0.000 1.086 787 F CA 0.830 58.861 58.000 0.051 0.000 1.375 787 F CB -0.114 39.009 39.000 0.205 0.000 1.045 787 F HN -0.035 nan 8.300 nan 0.000 0.516 788 D N -0.135 120.321 120.400 0.094 0.000 2.670 788 D HA 0.050 4.696 4.640 0.010 0.000 0.255 788 D C 0.345 176.626 176.300 -0.032 0.000 1.286 788 D CA -0.048 53.973 54.000 0.035 0.000 0.830 788 D CB -0.243 40.594 40.800 0.061 0.000 1.065 788 D HN 0.412 nan 8.370 nan 0.000 0.486 805 M N 0.981 120.576 119.600 -0.007 0.000 2.110 805 M HA -0.140 4.346 4.480 0.010 0.000 0.257 805 M C 1.424 177.713 176.300 -0.017 0.000 1.071 805 M CA 2.450 57.744 55.300 -0.009 0.000 1.096 805 M CB -1.232 31.369 32.600 0.003 0.000 1.300 805 M HN 0.413 nan 8.290 nan 0.000 0.411 806 N N 0.268 118.965 118.700 -0.004 0.000 2.216 806 N HA -0.017 4.729 4.740 0.010 0.000 0.183 806 N C 1.976 177.481 175.510 -0.008 0.000 1.017 806 N CA 0.892 53.944 53.050 0.002 0.000 0.861 806 N CB -0.353 38.144 38.487 0.017 0.000 0.986 806 N HN 0.462 nan 8.380 nan 0.000 0.428 807 R N 1.378 121.873 120.500 -0.008 0.000 2.080 807 R HA -0.112 4.234 4.340 0.010 0.000 0.236 807 R C 1.873 178.154 176.300 -0.032 0.000 1.137 807 R CA 1.340 57.434 56.100 -0.009 0.000 0.943 807 R CB -0.299 29.998 30.300 -0.005 0.000 0.846 807 R HN 0.321 nan 8.270 nan 0.000 0.431 808 E N 0.305 120.474 120.200 -0.052 0.000 2.130 808 E HA -0.215 4.141 4.350 0.010 0.000 0.196 808 E C 1.981 178.482 176.600 -0.165 0.000 0.998 808 E CA 1.357 57.703 56.400 -0.089 0.000 0.806 808 E CB 0.029 29.677 29.700 -0.087 0.000 0.738 808 E HN 0.190 nan 8.360 nan 0.000 0.459 809 K N 0.932 121.227 120.400 -0.175 0.000 1.984 809 K HA -0.153 4.173 4.320 0.010 0.000 0.209 809 K C 1.942 178.457 176.600 -0.143 0.000 1.046 809 K CA 1.277 57.402 56.287 -0.269 0.000 0.934 809 K CB 0.026 32.450 32.500 -0.126 0.000 0.717 809 K HN -0.073 nan 8.250 nan 0.000 0.438 810 K N 0.408 120.785 120.400 -0.039 0.000 2.097 810 K HA -0.087 4.239 4.320 0.010 0.000 0.206 810 K C 1.821 178.440 176.600 0.033 0.000 1.049 810 K CA 1.295 57.600 56.287 0.031 0.000 0.933 810 K CB -0.057 32.477 32.500 0.058 0.000 0.717 810 K HN 0.158 nan 8.250 nan 0.000 0.442 811 N N 1.000 119.698 118.700 -0.003 0.000 2.381 811 N HA -0.105 4.641 4.740 0.010 0.000 0.182 811 N C 1.144 176.643 175.510 -0.019 0.000 1.025 811 N CA 1.046 54.099 53.050 0.004 0.000 0.888 811 N CB 0.099 38.581 38.487 -0.009 0.000 0.965 811 N HN 0.210 nan 8.380 nan 0.000 0.438 812 K N 0.345 120.703 120.400 -0.071 0.000 2.155 812 K HA 0.096 4.422 4.320 0.010 0.000 0.203 812 K C 1.893 178.446 176.600 -0.079 0.000 1.052 812 K CA 0.517 56.752 56.287 -0.086 0.000 0.948 812 K CB 0.101 32.508 32.500 -0.155 0.000 0.728 812 K HN 0.153 nan 8.250 nan 0.000 0.448 813 I N 1.225 121.751 120.570 -0.072 0.000 2.179 813 I HA -0.191 3.985 4.170 0.010 0.000 0.242 813 I C -0.990 174.898 176.117 -0.382 0.000 1.088 813 I CA 1.052 62.239 61.300 -0.188 0.000 1.357 813 I CB -1.114 36.804 38.000 -0.137 0.000 1.051 813 I HN 0.037 nan 8.210 nan 0.000 0.409 814 P HA -0.140 nan 4.420 nan 0.000 0.215 814 P C 1.782 179.030 177.300 -0.086 0.000 1.157 814 P CA 1.597 64.686 63.100 -0.017 0.000 0.874 814 P CB 0.036 31.905 31.700 0.282 0.000 0.790 815 S N -1.622 114.044 115.700 -0.056 0.000 2.406 815 S HA -0.049 4.427 4.470 0.010 0.000 0.228 815 S C 1.830 176.379 174.600 -0.084 0.000 1.020 815 S CA 1.081 59.257 58.200 -0.040 0.000 0.965 815 S CB -0.818 62.369 63.200 -0.022 0.000 0.798 815 S HN 0.118 nan 8.310 nan 0.000 0.488 816 M N 1.002 120.512 119.600 -0.150 0.000 2.065 816 M HA -0.157 4.329 4.480 0.010 0.000 0.259 816 M C 2.404 178.599 176.300 -0.175 0.000 1.069 816 M CA 1.305 56.495 55.300 -0.183 0.000 1.110 816 M CB -0.394 32.053 32.600 -0.255 0.000 1.328 816 M HN 0.171 nan 8.290 nan 0.000 0.405 817 Q N -0.264 119.338 119.800 -0.331 0.000 2.079 817 Q HA -0.072 4.273 4.340 0.010 0.000 0.200 817 Q C 2.345 178.313 176.000 -0.053 0.000 0.974 817 Q CA 1.330 56.946 55.803 -0.312 0.000 0.840 817 Q CB -0.728 27.442 28.738 -0.947 0.000 0.898 817 Q HN 0.408 nan 8.270 nan 0.000 0.430 818 V N 0.735 120.626 119.914 -0.039 0.000 2.343 818 V HA -0.201 3.925 4.120 0.010 0.000 0.247 818 V C 2.311 178.444 176.094 0.065 0.000 1.051 818 V CA 2.009 64.351 62.300 0.070 0.000 1.036 818 V CB -1.160 30.711 31.823 0.081 0.000 0.654 818 V HN 0.452 nan 8.190 nan 0.000 0.451 819 G N -1.315 107.512 108.800 0.045 0.000 2.408 819 G HA2 -0.287 3.679 3.960 0.010 0.000 0.217 819 G HA3 -0.287 3.679 3.960 0.010 0.000 0.217 819 G C 1.552 176.507 174.900 0.092 0.000 1.150 819 G CA 0.822 45.953 45.100 0.052 0.000 0.776 819 G HN 0.483 nan 8.290 nan 0.000 0.542 820 F N 1.114 121.042 119.950 -0.037 0.000 2.206 820 F HA 0.135 4.667 4.527 0.009 0.000 0.298 820 F C 2.451 178.264 175.800 0.022 0.000 1.090 820 F CA 0.768 58.759 58.000 -0.015 0.000 1.323 820 F CB -0.038 38.941 39.000 -0.035 0.000 1.028 820 F HN 0.068 nan 8.300 nan 0.000 0.492 821 I N 0.065 120.716 120.570 0.135 0.000 2.179 821 I HA -0.313 3.862 4.170 0.010 0.000 0.242 821 I C 1.998 178.116 176.117 0.002 0.000 1.088 821 I CA 1.598 62.944 61.300 0.077 0.000 1.357 821 I CB -0.538 37.549 38.000 0.146 0.000 1.051 821 I HN 0.049 nan 8.210 nan 0.000 0.409 822 D N 0.921 121.329 120.400 0.014 0.000 2.097 822 D HA -0.139 4.507 4.640 0.010 0.000 0.195 822 D C 2.201 178.485 176.300 -0.027 0.000 0.989 822 D CA 1.656 55.656 54.000 -0.000 0.000 0.827 822 D CB -0.179 40.629 40.800 0.013 0.000 0.966 822 D HN 0.353 nan 8.370 nan 0.000 0.456 823 A N -0.123 122.666 122.820 -0.052 0.000 1.930 823 A HA -0.031 4.294 4.320 0.010 0.000 0.215 823 A C 1.938 179.476 177.584 -0.076 0.000 1.176 823 A CA 0.884 52.887 52.037 -0.056 0.000 0.632 823 A CB 0.055 19.025 19.000 -0.051 0.000 0.819 823 A HN 0.130 nan 8.150 nan 0.000 0.445 824 I N -2.131 118.316 120.570 -0.204 0.000 3.812 824 I HA 0.031 4.207 4.170 0.010 0.000 0.292 824 I C 1.949 177.963 176.117 -0.172 0.000 1.206 824 I CA 0.691 61.856 61.300 -0.226 0.000 1.370 824 I CB -0.788 36.746 38.000 -0.777 0.000 1.328 824 I HN 0.318 nan 8.210 nan 0.000 0.453 825 C N 0.469 119.639 119.300 -0.218 0.000 2.541 825 C HA 0.115 4.581 4.460 0.010 0.000 0.284 825 C C 2.615 177.602 174.990 -0.005 0.000 1.341 825 C CA -0.134 58.813 59.018 -0.118 0.000 1.732 825 C CB -0.507 27.274 27.740 0.069 0.000 2.126 825 C HN 0.360 nan 8.230 nan 0.000 0.505 826 L N 1.277 122.520 121.223 0.032 0.000 2.013 826 L HA -0.214 4.132 4.340 0.010 0.000 0.212 826 L C 2.628 179.479 176.870 -0.032 0.000 1.073 826 L CA 1.941 56.807 54.840 0.043 0.000 0.753 826 L CB -0.863 41.205 42.059 0.014 0.000 0.890 826 L HN 0.413 nan 8.230 nan 0.000 0.432 827 Q N -1.462 118.274 119.800 -0.107 0.000 2.170 827 Q HA -0.226 4.120 4.340 0.010 0.000 0.203 827 Q C 2.183 177.976 176.000 -0.345 0.000 0.976 827 Q CA 1.603 57.217 55.803 -0.314 0.000 0.858 827 Q CB -0.170 28.301 28.738 -0.446 0.000 0.907 827 Q HN 0.469 nan 8.270 nan 0.000 0.433 828 L N -0.388 120.791 121.223 -0.074 0.000 2.027 828 L HA -0.161 4.185 4.340 0.010 0.000 0.206 828 L C 1.591 178.398 176.870 -0.105 0.000 1.074 828 L CA 1.823 56.681 54.840 0.029 0.000 0.745 828 L CB -0.617 41.346 42.059 -0.160 0.000 0.898 828 L HN 0.283 nan 8.230 nan 0.000 0.433 829 Y N -0.162 120.139 120.300 0.001 0.000 2.314 829 Y HA -0.121 4.434 4.550 0.009 0.000 0.293 829 Y C 2.478 178.348 175.900 -0.050 0.000 1.129 829 Y CA 1.036 59.111 58.100 -0.041 0.000 1.201 829 Y CB -0.126 38.275 38.460 -0.098 0.000 0.999 829 Y HN 0.303 nan 8.280 nan 0.000 0.541 830 E N 0.347 120.577 120.200 0.049 0.000 2.058 830 E HA -0.248 4.108 4.350 0.010 0.000 0.194 830 E C 2.427 179.042 176.600 0.025 0.000 0.997 830 E CA 1.108 57.501 56.400 -0.011 0.000 0.801 830 E CB -0.264 29.403 29.700 -0.056 0.000 0.746 830 E HN 0.469 nan 8.360 nan 0.000 0.450 831 A N 1.078 123.899 122.820 0.001 0.000 1.902 831 A HA -0.165 4.161 4.320 0.010 0.000 0.217 831 A C 2.158 179.834 177.584 0.153 0.000 1.181 831 A CA 1.031 53.087 52.037 0.031 0.000 0.623 831 A CB -0.519 18.476 19.000 -0.008 0.000 0.818 831 A HN 0.223 nan 8.150 nan 0.000 0.443 832 L N -0.245 121.112 121.223 0.224 0.000 2.083 832 L HA -0.102 4.244 4.340 0.010 0.000 0.209 832 L C 2.383 179.365 176.870 0.187 0.000 1.083 832 L CA 2.689 57.691 54.840 0.270 0.000 0.752 832 L CB -1.005 41.195 42.059 0.236 0.000 0.899 832 L HN 0.349 nan 8.230 nan 0.000 0.433 833 T N -1.462 113.152 114.554 0.100 0.000 2.867 833 T HA -0.144 4.212 4.350 0.010 0.000 0.268 833 T C 1.726 176.414 174.700 -0.019 0.000 1.057 833 T CA 1.255 63.377 62.100 0.036 0.000 1.136 833 T CB -0.368 68.499 68.868 -0.001 0.000 0.874 833 T HN 0.456 nan 8.240 nan 0.000 0.466 834 H N 0.243 119.338 119.070 0.041 0.000 2.389 834 H HA 0.053 4.615 4.556 0.010 0.000 0.299 834 H C 2.401 177.747 175.328 0.030 0.000 1.081 834 H CA 0.930 56.983 56.048 0.007 0.000 1.345 834 H CB -0.315 29.411 29.762 -0.059 0.000 1.393 834 H HN 0.223 nan 8.280 nan 0.000 0.520 835 V N -0.231 119.780 119.914 0.162 0.000 2.379 835 V HA -0.081 4.045 4.120 0.010 0.000 0.245 835 V C 1.069 177.247 176.094 0.140 0.000 1.044 835 V CA 1.141 63.531 62.300 0.149 0.000 1.036 835 V CB -0.038 31.873 31.823 0.147 0.000 0.664 835 V HN 0.147 nan 8.190 nan 0.000 0.453 836 S N -1.207 114.582 115.700 0.149 0.000 2.776 836 S HA 0.325 4.801 4.470 0.010 0.000 0.284 836 S C 0.426 175.095 174.600 0.115 0.000 1.160 836 S CA -0.587 57.691 58.200 0.131 0.000 1.051 836 S CB 1.493 64.790 63.200 0.161 0.000 1.037 836 S HN 0.336 nan 8.310 nan 0.000 0.485 837 E N 2.876 123.127 120.200 0.085 0.000 2.204 837 E HA -0.099 4.257 4.350 0.010 0.000 0.195 837 E C 0.928 177.598 176.600 0.116 0.000 0.990 837 E CA 1.589 58.030 56.400 0.068 0.000 0.821 837 E CB 0.075 29.787 29.700 0.020 0.000 0.750 837 E HN 0.722 nan 8.360 nan 0.000 0.477 838 D N -0.953 119.524 120.400 0.129 0.000 2.371 838 D HA -0.087 4.559 4.640 0.010 0.000 0.221 838 D C 0.761 177.199 176.300 0.229 0.000 0.986 838 D CA 0.483 54.589 54.000 0.177 0.000 0.899 838 D CB -0.018 40.877 40.800 0.159 0.000 0.902 838 D HN 0.285 nan 8.370 nan 0.000 0.530 839 C N 0.721 120.116 119.300 0.160 0.000 2.576 839 C HA 0.029 4.494 4.460 0.010 0.000 0.267 839 C C 2.133 177.050 174.990 -0.121 0.000 1.364 839 C CA -0.805 58.215 59.018 0.003 0.000 1.723 839 C CB -1.952 25.830 27.740 0.069 0.000 1.778 839 C HN 0.265 nan 8.230 nan 0.000 0.572 840 F N 3.812 123.697 119.950 -0.108 0.000 2.115 840 F HA -0.135 4.398 4.527 0.009 0.000 0.300 840 F C -0.709 174.980 175.800 -0.185 0.000 1.092 840 F CA 1.850 59.778 58.000 -0.120 0.000 1.245 840 F CB -1.553 37.405 39.000 -0.069 0.000 0.995 840 F HN 0.178 nan 8.300 nan 0.000 0.481 841 P HA -0.173 nan 4.420 nan 0.000 0.219 841 P C 1.995 178.927 177.300 -0.612 0.000 1.146 841 P CA 1.575 64.396 63.100 -0.465 0.000 0.808 841 P CB -0.172 31.436 31.700 -0.154 0.000 0.779 842 L N -1.641 119.125 121.223 -0.762 0.000 2.027 842 L HA -0.161 4.185 4.340 0.010 0.000 0.206 842 L C 2.353 178.790 176.870 -0.723 0.000 1.074 842 L CA 1.031 55.405 54.840 -0.777 0.000 0.745 842 L CB -1.097 40.484 42.059 -0.796 0.000 0.898 842 L HN 0.012 nan 8.230 nan 0.000 0.433 843 L N 0.357 121.249 121.223 -0.552 0.000 1.994 843 L HA -0.248 4.098 4.340 0.010 0.000 0.208 843 L C 2.091 178.687 176.870 -0.456 0.000 1.071 843 L CA 2.071 56.680 54.840 -0.385 0.000 0.745 843 L CB -0.720 41.178 42.059 -0.268 0.000 0.892 843 L HN 0.212 nan 8.230 nan 0.000 0.431 844 D N -0.828 119.120 120.400 -0.754 0.000 2.104 844 D HA -0.163 4.482 4.640 0.010 0.000 0.194 844 D C 2.134 178.250 176.300 -0.307 0.000 0.994 844 D CA 1.566 55.212 54.000 -0.590 0.000 0.830 844 D CB -0.517 39.801 40.800 -0.804 0.000 0.959 844 D HN 0.453 nan 8.370 nan 0.000 0.452 845 G N -0.310 108.305 108.800 -0.310 0.000 2.402 845 G HA2 -0.285 3.681 3.960 0.010 0.000 0.216 845 G HA3 -0.285 3.681 3.960 0.010 0.000 0.216 845 G C 2.046 176.872 174.900 -0.123 0.000 1.162 845 G CA 0.991 45.985 45.100 -0.178 0.000 0.777 845 G HN 0.484 nan 8.290 nan 0.000 0.539 846 C N 0.449 119.635 119.300 -0.190 0.000 2.413 846 C HA 0.025 4.491 4.460 0.010 0.000 0.276 846 C C 2.998 177.984 174.990 -0.007 0.000 1.236 846 C CA 1.221 60.194 59.018 -0.074 0.000 1.735 846 C CB -0.897 26.786 27.740 -0.096 0.000 2.031 846 C HN 0.497 nan 8.230 nan 0.000 0.474 847 R N 0.309 120.776 120.500 -0.056 0.000 2.081 847 R HA -0.115 4.231 4.340 0.010 0.000 0.235 847 R C 2.376 178.661 176.300 -0.025 0.000 1.131 847 R CA 1.664 57.747 56.100 -0.029 0.000 0.960 847 R CB -0.227 30.042 30.300 -0.051 0.000 0.856 847 R HN 0.603 nan 8.270 nan 0.000 0.436 848 K N -0.051 120.322 120.400 -0.045 0.000 2.097 848 K HA -0.041 4.285 4.320 0.010 0.000 0.205 848 K C 1.729 178.290 176.600 -0.064 0.000 1.050 848 K CA 1.008 57.260 56.287 -0.059 0.000 0.938 848 K CB -0.008 32.459 32.500 -0.056 0.000 0.718 848 K HN 0.134 nan 8.250 nan 0.000 0.442 849 N N 0.876 119.594 118.700 0.029 0.000 2.188 849 N HA -0.137 4.609 4.740 0.010 0.000 0.184 849 N C 1.663 177.268 175.510 0.158 0.000 1.018 849 N CA 0.809 53.930 53.050 0.119 0.000 0.858 849 N CB -0.105 38.573 38.487 0.318 0.000 0.989 849 N HN 0.171 nan 8.380 nan 0.000 0.426 850 R N 1.313 121.912 120.500 0.164 0.000 2.081 850 R HA -0.077 4.269 4.340 0.010 0.000 0.235 850 R C 1.910 178.255 176.300 0.076 0.000 1.131 850 R CA 1.269 57.475 56.100 0.176 0.000 0.960 850 R CB -0.047 30.321 30.300 0.114 0.000 0.856 850 R HN 0.353 nan 8.270 nan 0.000 0.436 851 Q N -0.004 119.783 119.800 -0.022 0.000 2.061 851 Q HA -0.178 4.168 4.340 0.010 0.000 0.204 851 Q C 2.149 178.037 176.000 -0.187 0.000 0.984 851 Q CA 1.567 57.317 55.803 -0.088 0.000 0.846 851 Q CB 0.035 28.706 28.738 -0.112 0.000 0.902 851 Q HN 0.195 nan 8.270 nan 0.000 0.421 852 K N -0.248 119.925 120.400 -0.379 0.000 2.026 852 K HA -0.169 4.157 4.320 0.010 0.000 0.208 852 K C 1.757 178.021 176.600 -0.560 0.000 1.048 852 K CA 1.204 57.024 56.287 -0.778 0.000 0.929 852 K CB -0.428 31.060 32.500 -1.686 0.000 0.713 852 K HN 0.386 nan 8.250 nan 0.000 0.439 853 W N 1.623 122.799 121.300 -0.207 0.000 2.388 853 W HA -0.182 4.484 4.660 0.009 0.000 0.294 853 W C 2.614 179.125 176.519 -0.013 0.000 1.212 853 W CA 0.510 57.859 57.345 0.007 0.000 1.271 853 W CB -0.189 29.345 29.460 0.123 0.000 1.126 853 W HN 0.208 nan 8.180 nan 0.000 0.535 854 Q N 0.976 120.885 119.800 0.182 0.000 2.124 854 Q HA -0.135 4.211 4.340 0.010 0.000 0.202 854 Q C 2.159 178.187 176.000 0.047 0.000 0.977 854 Q CA 2.322 58.185 55.803 0.099 0.000 0.850 854 Q CB -0.698 28.073 28.738 0.056 0.000 0.901 854 Q HN 0.168 nan 8.270 nan 0.000 0.429 855 A N -0.105 122.705 122.820 -0.016 0.000 1.930 855 A HA -0.090 4.236 4.320 0.010 0.000 0.217 855 A C 2.083 179.664 177.584 -0.005 0.000 1.175 855 A CA 1.200 53.212 52.037 -0.041 0.000 0.627 855 A CB -0.625 18.307 19.000 -0.113 0.000 0.815 855 A HN 0.450 nan 8.150 nan 0.000 0.443 856 L N -0.968 120.273 121.223 0.030 0.000 2.109 856 L HA -0.137 4.209 4.340 0.010 0.000 0.207 856 L C 3.032 179.979 176.870 0.128 0.000 1.086 856 L CA 0.882 55.785 54.840 0.105 0.000 0.760 856 L CB -0.404 41.787 42.059 0.219 0.000 0.910 856 L HN 0.439 nan 8.230 nan 0.000 0.437 857 A N -0.303 122.600 122.820 0.139 0.000 1.969 857 A HA -0.193 4.133 4.320 0.010 0.000 0.218 857 A C 2.124 179.745 177.584 0.060 0.000 1.169 857 A CA 1.481 53.579 52.037 0.101 0.000 0.635 857 A CB -0.262 18.795 19.000 0.096 0.000 0.810 857 A HN 0.448 nan 8.150 nan 0.000 0.445 858 E N -1.124 119.104 120.200 0.047 0.000 2.122 858 E HA -0.121 4.235 4.350 0.010 0.000 0.190 858 E C 2.143 178.757 176.600 0.023 0.000 0.977 858 E CA 0.710 57.127 56.400 0.027 0.000 0.820 858 E CB -0.105 29.605 29.700 0.016 0.000 0.770 858 E HN 0.716 nan 8.360 nan 0.000 0.462 859 Q N 0.671 120.486 119.800 0.026 0.000 2.297 859 Q HA -0.148 4.198 4.340 0.010 0.000 0.204 859 Q C 1.797 177.815 176.000 0.030 0.000 0.962 859 Q CA 0.921 56.737 55.803 0.022 0.000 0.879 859 Q CB 0.236 28.985 28.738 0.018 0.000 0.947 859 Q HN 0.315 nan 8.270 nan 0.000 0.462 860 Q N -0.257 119.568 119.800 0.042 0.000 2.269 860 Q HA -0.068 4.277 4.340 0.010 0.000 0.201 860 Q C 1.061 177.078 176.000 0.028 0.000 0.946 860 Q CA 0.565 56.393 55.803 0.041 0.000 0.877 860 Q CB 0.372 29.145 28.738 0.057 0.000 0.963 860 Q HN 0.388 nan 8.270 nan 0.000 0.472 861 E N 0.783 120.998 120.200 0.025 0.000 2.516 861 E HA -0.073 4.283 4.350 0.010 0.000 0.199 861 E C -0.606 176.002 176.600 0.014 0.000 1.069 861 E CA 0.192 56.602 56.400 0.017 0.000 0.876 861 E CB 0.005 29.715 29.700 0.016 0.000 0.843 861 E HN 0.121 nan 8.360 nan 0.000 0.530 862 K N 0.000 120.409 120.400 0.015 0.000 2.780 862 K HA 0.000 4.326 4.320 0.010 0.000 0.191 862 K CA 0.000 56.294 56.287 0.011 0.000 0.838 862 K CB 0.000 32.506 32.500 0.010 0.000 1.064 862 K HN 0.000 nan 8.250 nan 0.000 0.543