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 3cld_1_A DATA FIRST_RESID 526 DATA SEQUENCE PQLTPTLVSL LEVIEPEVLY AGYDSSVPDS TWRIMTTLNM LGGRQVIAAV DATA SEQUENCE KWAKAIPGFR NLHLDDQMTL LQYSWMYLMA FALGWRSYRQ XXXNLLCFAP DATA SEQUENCE DLIINEQRMT LPGMYDQCKH MLYVSSELHR LQVSYEEYLC MKTLLLLSSV DATA SEQUENCE PKDGLKSQEL FDEIRMTYIK ELGKAIVKRX XXXXQNWQRF YQLTKLLDSM DATA SEQUENCE HEVVENLLNY CFQTFLDKTM SIEFPEMLAE IITNQIPKYS NGNIKKLLFH DATA SEQUENCE Q 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 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P C 0.000 177.304 177.300 0.006 0.000 1.155 526 P CA 0.000 63.104 63.100 0.007 0.000 0.800 526 P CB 0.000 31.704 31.700 0.007 0.000 0.726 527 Q N 1.331 121.135 119.800 0.007 0.000 2.489 527 Q HA 0.454 4.785 4.340 -0.015 0.000 0.231 527 Q C 0.856 176.860 176.000 0.008 0.000 1.273 527 Q CA 0.342 56.149 55.803 0.006 0.000 0.898 527 Q CB -1.399 27.343 28.738 0.006 0.000 1.545 527 Q HN 0.415 nan 8.270 nan 0.000 0.538 528 L N 1.389 122.616 121.223 0.007 0.000 2.611 528 L HA 0.150 4.481 4.340 -0.015 0.000 0.229 528 L C 0.837 177.712 176.870 0.007 0.000 1.137 528 L CA 0.347 55.192 54.840 0.008 0.000 0.901 528 L CB -0.211 41.852 42.059 0.008 0.000 1.098 528 L HN 0.714 nan 8.230 nan 0.000 0.456 529 T N -1.730 112.827 114.554 0.005 0.000 2.779 529 T HA 0.583 4.924 4.350 -0.015 0.000 0.280 529 T C -2.465 172.237 174.700 0.004 0.000 0.987 529 T CA -1.783 60.319 62.100 0.003 0.000 0.966 529 T CB 1.762 70.629 68.868 -0.001 0.000 0.933 529 T HN -0.137 nan 8.240 nan 0.000 0.442 530 P HA 0.304 nan 4.420 nan 0.000 0.292 530 P C 0.216 177.518 177.300 0.004 0.000 1.287 530 P CA -0.377 62.728 63.100 0.009 0.000 0.800 530 P CB 0.819 32.528 31.700 0.014 0.000 0.945 531 T N 0.270 114.826 114.554 0.005 0.000 2.926 531 T HA 0.029 4.370 4.350 -0.015 0.000 0.307 531 T C 1.265 175.967 174.700 0.003 0.000 1.059 531 T CA -0.639 61.460 62.100 -0.001 0.000 1.122 531 T CB 0.440 69.308 68.868 0.001 0.000 0.972 531 T HN 0.183 nan 8.240 nan 0.000 0.545 532 L N 3.073 124.292 121.223 -0.008 0.000 2.129 532 L HA -0.049 4.283 4.340 -0.015 0.000 0.212 532 L C 2.590 179.489 176.870 0.048 0.000 1.087 532 L CA 1.466 56.312 54.840 0.011 0.000 0.757 532 L CB -0.781 41.254 42.059 -0.040 0.000 0.896 532 L HN 0.759 nan 8.230 nan 0.000 0.434 533 V N -0.960 118.973 119.914 0.031 0.000 2.307 533 V HA -0.258 3.853 4.120 -0.015 0.000 0.245 533 V C 2.626 178.729 176.094 0.014 0.000 1.045 533 V CA 2.030 64.342 62.300 0.020 0.000 1.024 533 V CB -0.300 31.523 31.823 -0.000 0.000 0.651 533 V HN 0.824 nan 8.190 nan 0.000 0.449 534 S N -0.291 115.423 115.700 0.024 0.000 2.419 534 S HA -0.204 4.257 4.470 -0.015 0.000 0.233 534 S C 1.953 176.579 174.600 0.044 0.000 1.016 534 S CA 1.878 60.102 58.200 0.039 0.000 0.974 534 S CB -0.677 62.545 63.200 0.038 0.000 0.786 534 S HN 0.601 nan 8.310 nan 0.000 0.492 535 L N 0.963 122.208 121.223 0.037 0.000 2.027 535 L HA 0.129 4.460 4.340 -0.015 0.000 0.206 535 L C 2.391 179.287 176.870 0.043 0.000 1.074 535 L CA 1.344 56.207 54.840 0.037 0.000 0.745 535 L CB -0.359 41.716 42.059 0.028 0.000 0.898 535 L HN 0.295 nan 8.230 nan 0.000 0.433 536 L N -0.336 120.911 121.223 0.039 0.000 2.127 536 L HA -0.245 4.086 4.340 -0.015 0.000 0.211 536 L C 2.540 179.452 176.870 0.069 0.000 1.089 536 L CA 1.568 56.437 54.840 0.049 0.000 0.757 536 L CB -0.637 41.431 42.059 0.015 0.000 0.899 536 L HN 0.441 nan 8.230 nan 0.000 0.434 537 E N 0.160 120.388 120.200 0.047 0.000 2.077 537 E HA -0.203 4.138 4.350 -0.015 0.000 0.193 537 E C 2.113 178.807 176.600 0.155 0.000 0.989 537 E CA 1.816 58.279 56.400 0.105 0.000 0.800 537 E CB 0.151 29.926 29.700 0.125 0.000 0.746 537 E HN 0.462 nan 8.360 nan 0.000 0.452 538 V N -0.139 119.846 119.914 0.117 0.000 2.649 538 V HA -0.097 4.014 4.120 -0.015 0.000 0.248 538 V C 2.336 178.506 176.094 0.127 0.000 1.054 538 V CA 1.246 63.614 62.300 0.113 0.000 1.073 538 V CB -0.858 31.014 31.823 0.083 0.000 0.699 538 V HN 0.431 nan 8.190 nan 0.000 0.463 539 I N -0.519 120.133 120.570 0.136 0.000 3.001 539 I HA 0.132 4.293 4.170 -0.015 0.000 0.268 539 I C 1.165 177.469 176.117 0.313 0.000 1.267 539 I CA 0.551 61.958 61.300 0.178 0.000 1.472 539 I CB -0.436 37.622 38.000 0.095 0.000 1.089 539 I HN 0.264 nan 8.210 nan 0.000 0.468 540 E N 4.607 124.969 120.200 0.270 0.000 2.491 540 E HA 0.126 4.467 4.350 -0.015 0.000 0.250 540 E C -1.974 174.711 176.600 0.141 0.000 1.061 540 E CA -1.895 54.621 56.400 0.195 0.000 0.942 540 E CB 0.083 29.892 29.700 0.183 0.000 0.957 540 E HN 0.344 nan 8.360 nan 0.000 0.480 541 P HA 0.091 nan 4.420 nan 0.000 0.268 541 P C -0.429 176.917 177.300 0.076 0.000 1.205 541 P CA 0.108 63.263 63.100 0.092 0.000 0.771 541 P CB 0.442 32.184 31.700 0.071 0.000 0.858 542 E N 2.313 122.563 120.200 0.083 0.000 2.437 542 E HA 0.115 4.456 4.350 -0.015 0.000 0.263 542 E C -0.013 176.623 176.600 0.060 0.000 1.030 542 E CA -0.467 55.977 56.400 0.074 0.000 0.934 542 E CB 0.162 29.913 29.700 0.085 0.000 0.943 542 E HN 0.468 nan 8.360 nan 0.000 0.444 543 V N 3.662 123.594 119.914 0.029 0.000 2.572 543 V HA 0.379 4.490 4.120 -0.015 0.000 0.291 543 V C 0.092 176.172 176.094 -0.024 0.000 1.039 543 V CA -0.083 62.211 62.300 -0.011 0.000 1.055 543 V CB 0.046 31.832 31.823 -0.062 0.000 0.969 543 V HN 0.647 nan 8.190 nan 0.000 0.482 544 L N 7.697 128.928 121.223 0.014 0.000 2.312 544 L HA 0.449 4.780 4.340 -0.015 0.000 0.281 544 L C -0.673 176.227 176.870 0.050 0.000 1.070 544 L CA -0.520 54.373 54.840 0.089 0.000 0.805 544 L CB 0.819 42.947 42.059 0.114 0.000 1.174 544 L HN 0.556 nan 8.230 nan 0.000 0.434 545 Y N 0.707 121.042 120.300 0.059 0.000 2.326 545 Y HA 0.205 4.745 4.550 -0.015 0.000 0.333 545 Y C 1.048 176.992 175.900 0.074 0.000 1.240 545 Y CA 0.077 58.215 58.100 0.063 0.000 1.365 545 Y CB 1.112 39.605 38.460 0.055 0.000 1.289 545 Y HN 0.674 nan 8.280 nan 0.000 0.548 546 A N 1.661 124.622 122.820 0.235 0.000 2.030 546 A HA 0.301 4.612 4.320 -0.015 0.000 0.215 546 A C 1.898 179.592 177.584 0.183 0.000 1.164 546 A CA 0.862 53.008 52.037 0.182 0.000 0.697 546 A CB -0.964 18.131 19.000 0.159 0.000 0.827 546 A HN 1.441 nan 8.150 nan 0.000 0.457 547 G N -2.413 106.507 108.800 0.200 0.000 2.143 547 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.249 547 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.249 547 G C 0.082 175.069 174.900 0.144 0.000 0.981 547 G CA 0.287 45.472 45.100 0.141 0.000 0.665 547 G HN 0.755 nan 8.290 nan 0.000 0.528 548 Y N 2.047 122.384 120.300 0.063 0.000 2.632 548 Y HA 0.360 4.904 4.550 -0.010 0.000 0.329 548 Y C 0.692 176.620 175.900 0.046 0.000 1.174 548 Y CA 0.070 58.199 58.100 0.048 0.000 1.469 548 Y CB 0.612 39.098 38.460 0.043 0.000 1.242 548 Y HN 0.213 nan 8.280 nan 0.000 0.540 549 D N 3.377 123.602 120.400 -0.291 0.000 2.312 549 D HA 0.038 4.669 4.640 -0.015 0.000 0.252 549 D C 0.127 176.377 176.300 -0.083 0.000 1.150 549 D CA 0.211 54.118 54.000 -0.156 0.000 0.870 549 D CB 1.455 42.144 40.800 -0.184 0.000 1.153 549 D HN 0.738 nan 8.370 nan 0.000 0.457 550 S N 1.363 117.094 115.700 0.052 0.000 2.528 550 S HA -0.100 4.361 4.470 -0.015 0.000 0.219 550 S C 1.941 176.574 174.600 0.055 0.000 0.985 550 S CA 0.345 58.608 58.200 0.106 0.000 0.914 550 S CB 0.242 63.507 63.200 0.108 0.000 0.776 550 S HN 0.625 nan 8.310 nan 0.000 0.526 551 S N 1.102 116.810 115.700 0.014 0.000 2.406 551 S HA 0.081 4.542 4.470 -0.015 0.000 0.224 551 S C 0.787 175.384 174.600 -0.005 0.000 1.030 551 S CA -0.033 58.171 58.200 0.005 0.000 0.958 551 S CB -0.512 62.686 63.200 -0.005 0.000 0.811 551 S HN 0.161 nan 8.310 nan 0.000 0.489 552 V N 4.326 124.220 119.914 -0.033 0.000 2.715 552 V HA 0.297 4.408 4.120 -0.015 0.000 0.299 552 V C -2.142 173.948 176.094 -0.007 0.000 1.054 552 V CA -1.645 60.629 62.300 -0.043 0.000 1.077 552 V CB 0.164 31.930 31.823 -0.095 0.000 0.972 552 V HN 0.333 nan 8.190 nan 0.000 0.484 553 P HA 0.152 nan 4.420 nan 0.000 0.269 553 P C -0.747 176.606 177.300 0.088 0.000 1.215 553 P CA -0.327 62.800 63.100 0.045 0.000 0.780 553 P CB 0.365 32.080 31.700 0.026 0.000 0.898 554 D N 0.091 120.572 120.400 0.135 0.000 2.341 554 D HA 0.344 4.975 4.640 -0.015 0.000 0.245 554 D C 0.196 176.587 176.300 0.153 0.000 1.106 554 D CA 0.440 54.562 54.000 0.204 0.000 0.905 554 D CB 0.498 41.401 40.800 0.171 0.000 1.202 554 D HN 0.167 nan 8.370 nan 0.000 0.426 555 S N -0.328 115.488 115.700 0.193 0.000 2.550 555 S HA 0.316 4.777 4.470 -0.015 0.000 0.270 555 S C 0.783 175.496 174.600 0.190 0.000 1.145 555 S CA -0.643 57.660 58.200 0.172 0.000 0.852 555 S CB 1.443 64.752 63.200 0.180 0.000 1.119 555 S HN 0.276 nan 8.310 nan 0.000 0.465 556 T N 2.219 116.873 114.554 0.167 0.000 2.777 556 T HA -0.051 4.290 4.350 -0.015 0.000 0.266 556 T C 1.338 176.141 174.700 0.172 0.000 1.040 556 T CA 1.560 63.742 62.100 0.138 0.000 1.141 556 T CB -0.528 68.412 68.868 0.120 0.000 0.868 556 T HN 0.745 nan 8.240 nan 0.000 0.444 557 W N 2.251 123.576 121.300 0.042 0.000 2.302 557 W HA -0.236 4.421 4.660 -0.004 0.000 0.320 557 W C 2.689 179.223 176.519 0.024 0.000 1.241 557 W CA 1.706 59.070 57.345 0.032 0.000 1.264 557 W CB -0.152 29.324 29.460 0.027 0.000 1.154 557 W HN 0.054 nan 8.180 nan 0.000 0.483 558 R N -0.108 120.725 120.500 0.555 0.000 2.075 558 R HA -0.129 4.202 4.340 -0.015 0.000 0.232 558 R C 2.233 178.677 176.300 0.241 0.000 1.126 558 R CA 2.101 58.484 56.100 0.471 0.000 0.963 558 R CB -0.590 29.947 30.300 0.395 0.000 0.858 558 R HN 0.296 nan 8.270 nan 0.000 0.435 559 I N 0.264 120.962 120.570 0.212 0.000 2.179 559 I HA -0.314 3.847 4.170 -0.015 0.000 0.242 559 I C 2.398 178.458 176.117 -0.095 0.000 1.088 559 I CA 1.424 62.770 61.300 0.078 0.000 1.357 559 I CB -0.183 37.790 38.000 -0.045 0.000 1.051 559 I HN 0.259 nan 8.210 nan 0.000 0.409 560 M N -0.129 119.393 119.600 -0.130 0.000 2.108 560 M HA -0.212 4.259 4.480 -0.015 0.000 0.261 560 M C 2.345 178.464 176.300 -0.302 0.000 1.066 560 M CA 2.063 57.236 55.300 -0.213 0.000 1.107 560 M CB -0.586 31.906 32.600 -0.181 0.000 1.356 560 M HN 0.252 nan 8.290 nan 0.000 0.406 561 T N -0.205 114.126 114.554 -0.371 0.000 2.701 561 T HA -0.117 4.224 4.350 -0.015 0.000 0.263 561 T C 1.730 176.303 174.700 -0.211 0.000 1.040 561 T CA 1.948 63.801 62.100 -0.411 0.000 1.147 561 T CB -0.469 68.049 68.868 -0.583 0.000 0.865 561 T HN 0.420 nan 8.240 nan 0.000 0.426 562 T N 2.691 117.193 114.554 -0.087 0.000 2.759 562 T HA -0.009 4.332 4.350 -0.015 0.000 0.269 562 T C 1.948 176.626 174.700 -0.036 0.000 1.042 562 T CA 0.903 63.011 62.100 0.014 0.000 1.140 562 T CB -0.449 68.541 68.868 0.202 0.000 0.864 562 T HN 0.250 nan 8.240 nan 0.000 0.455 563 L N 0.808 121.956 121.223 -0.126 0.000 2.093 563 L HA -0.066 4.265 4.340 -0.015 0.000 0.208 563 L C 2.626 179.445 176.870 -0.085 0.000 1.085 563 L CA 0.866 55.608 54.840 -0.163 0.000 0.755 563 L CB -0.575 41.277 42.059 -0.346 0.000 0.904 563 L HN 0.216 nan 8.230 nan 0.000 0.435 564 N N -0.128 118.480 118.700 -0.154 0.000 2.084 564 N HA -0.157 4.574 4.740 -0.015 0.000 0.190 564 N C 1.858 177.343 175.510 -0.041 0.000 1.030 564 N CA 1.320 54.283 53.050 -0.144 0.000 0.849 564 N CB -0.158 38.067 38.487 -0.437 0.000 1.012 564 N HN 0.183 nan 8.380 nan 0.000 0.423 565 M N 0.488 120.058 119.600 -0.050 0.000 2.080 565 M HA -0.106 4.365 4.480 -0.015 0.000 0.260 565 M C 2.228 178.553 176.300 0.043 0.000 1.068 565 M CA 0.931 56.233 55.300 0.005 0.000 1.109 565 M CB -1.392 31.212 32.600 0.006 0.000 1.342 565 M HN 0.106 nan 8.290 nan 0.000 0.405 566 L N 0.811 122.065 121.223 0.051 0.000 2.043 566 L HA -0.093 4.239 4.340 -0.015 0.000 0.212 566 L C 2.400 179.336 176.870 0.109 0.000 1.075 566 L CA 2.268 57.160 54.840 0.086 0.000 0.752 566 L CB -1.318 40.798 42.059 0.095 0.000 0.891 566 L HN 0.357 nan 8.230 nan 0.000 0.432 567 G N -1.193 107.678 108.800 0.120 0.000 2.469 567 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.219 567 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.219 567 G C 1.517 176.501 174.900 0.141 0.000 1.150 567 G CA 0.710 45.919 45.100 0.182 0.000 0.763 567 G HN 0.614 nan 8.290 nan 0.000 0.561 568 G N 0.366 109.217 108.800 0.084 0.000 2.418 568 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.217 568 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.217 568 G C 1.946 176.882 174.900 0.060 0.000 1.158 568 G CA 0.719 45.847 45.100 0.047 0.000 0.771 568 G HN 0.456 nan 8.290 nan 0.000 0.545 569 R N -0.115 120.430 120.500 0.075 0.000 2.148 569 R HA 0.035 4.366 4.340 -0.015 0.000 0.223 569 R C 2.682 179.037 176.300 0.092 0.000 1.088 569 R CA 0.869 57.017 56.100 0.079 0.000 0.985 569 R CB -0.202 30.148 30.300 0.082 0.000 0.880 569 R HN 0.435 nan 8.270 nan 0.000 0.451 570 Q N 0.142 120.006 119.800 0.107 0.000 2.167 570 Q HA -0.078 4.253 4.340 -0.015 0.000 0.202 570 Q C 2.120 178.193 176.000 0.123 0.000 0.970 570 Q CA 1.085 56.957 55.803 0.115 0.000 0.855 570 Q CB 0.187 29.008 28.738 0.139 0.000 0.911 570 Q HN 0.153 nan 8.270 nan 0.000 0.438 571 V N 0.787 120.779 119.914 0.130 0.000 2.358 571 V HA -0.242 3.869 4.120 -0.015 0.000 0.246 571 V C 2.056 178.215 176.094 0.109 0.000 1.047 571 V CA 1.435 63.813 62.300 0.130 0.000 1.035 571 V CB -0.347 31.515 31.823 0.065 0.000 0.658 571 V HN 0.320 nan 8.190 nan 0.000 0.452 572 I N 0.682 121.304 120.570 0.086 0.000 2.208 572 I HA -0.257 3.904 4.170 -0.015 0.000 0.245 572 I C 2.653 178.833 176.117 0.104 0.000 1.097 572 I CA 1.606 62.957 61.300 0.085 0.000 1.363 572 I CB -0.629 37.413 38.000 0.070 0.000 1.051 572 I HN 0.267 nan 8.210 nan 0.000 0.413 573 A N 0.691 123.574 122.820 0.105 0.000 1.902 573 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 573 A C 2.539 180.216 177.584 0.155 0.000 1.181 573 A CA 1.921 54.026 52.037 0.115 0.000 0.623 573 A CB -0.945 18.110 19.000 0.091 0.000 0.818 573 A HN 0.432 nan 8.150 nan 0.000 0.443 574 A N -0.634 122.276 122.820 0.150 0.000 1.972 574 A HA 0.051 4.362 4.320 -0.015 0.000 0.219 574 A C 2.199 179.952 177.584 0.283 0.000 1.169 574 A CA 1.675 53.845 52.037 0.221 0.000 0.635 574 A CB -0.778 18.323 19.000 0.170 0.000 0.810 574 A HN 0.366 nan 8.150 nan 0.000 0.446 575 V N 0.241 120.269 119.914 0.190 0.000 2.261 575 V HA -0.234 3.877 4.120 -0.015 0.000 0.246 575 V C 3.177 179.352 176.094 0.135 0.000 1.047 575 V CA 2.683 65.076 62.300 0.155 0.000 1.015 575 V CB -1.242 30.662 31.823 0.135 0.000 0.642 575 V HN 0.701 nan 8.190 nan 0.000 0.446 576 K N -0.667 119.818 120.400 0.142 0.000 2.113 576 K HA -0.315 3.996 4.320 -0.015 0.000 0.208 576 K C 1.790 178.468 176.600 0.130 0.000 1.047 576 K CA 2.132 58.493 56.287 0.124 0.000 0.928 576 K CB -1.494 31.080 32.500 0.123 0.000 0.716 576 K HN 0.765 nan 8.250 nan 0.000 0.446 577 W N 0.758 122.043 121.300 -0.026 0.000 2.378 577 W HA -0.020 4.631 4.660 -0.015 0.000 0.313 577 W C 2.444 178.879 176.519 -0.141 0.000 1.197 577 W CA 2.122 59.429 57.345 -0.063 0.000 1.304 577 W CB -0.277 29.147 29.460 -0.060 0.000 1.148 577 W HN 0.350 nan 8.180 nan 0.000 0.494 578 A N 0.791 123.380 122.820 -0.385 0.000 1.908 578 A HA -0.263 4.048 4.320 -0.015 0.000 0.218 578 A C 1.942 179.121 177.584 -0.676 0.000 1.181 578 A CA 2.243 53.691 52.037 -0.981 0.000 0.627 578 A CB -0.882 17.483 19.000 -1.059 0.000 0.818 578 A HN 0.421 nan 8.150 nan 0.000 0.445 579 K N -0.584 119.708 120.400 -0.180 0.000 2.211 579 K HA -0.044 4.267 4.320 -0.015 0.000 0.204 579 K C 1.892 178.487 176.600 -0.009 0.000 1.047 579 K CA 1.007 57.346 56.287 0.087 0.000 0.935 579 K CB -0.227 32.335 32.500 0.104 0.000 0.728 579 K HN 0.478 nan 8.250 nan 0.000 0.452 580 A N 0.728 123.463 122.820 -0.141 0.000 2.218 580 A HA 0.103 4.414 4.320 -0.015 0.000 0.209 580 A C 0.754 178.228 177.584 -0.183 0.000 1.168 580 A CA -0.021 51.941 52.037 -0.125 0.000 0.804 580 A CB -0.131 18.807 19.000 -0.103 0.000 0.834 580 A HN 0.111 nan 8.150 nan 0.000 0.482 581 I N 1.945 122.326 120.570 -0.316 0.000 2.517 581 I HA 0.116 4.277 4.170 -0.015 0.000 0.285 581 I C -2.311 173.788 176.117 -0.030 0.000 1.106 581 I CA -1.803 59.333 61.300 -0.272 0.000 1.402 581 I CB 0.906 38.591 38.000 -0.525 0.000 1.399 581 I HN 0.041 nan 8.210 nan 0.000 0.535 582 P HA 0.076 nan 4.420 nan 0.000 0.267 582 P C 0.852 178.206 177.300 0.090 0.000 1.205 582 P CA 0.598 63.729 63.100 0.052 0.000 0.765 582 P CB 0.841 32.565 31.700 0.040 0.000 0.828 583 G N 2.676 111.517 108.800 0.068 0.000 2.420 583 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.221 583 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.221 583 G C 0.965 175.916 174.900 0.086 0.000 1.117 583 G CA 0.267 45.407 45.100 0.067 0.000 0.657 583 G HN 0.477 nan 8.290 nan 0.000 0.512 584 F N 2.839 122.776 119.950 -0.022 0.000 2.043 584 F HA 0.011 4.529 4.527 -0.015 0.000 0.297 584 F C 3.094 178.886 175.800 -0.015 0.000 1.118 584 F CA 4.238 62.221 58.000 -0.028 0.000 1.202 584 F CB -0.596 38.348 39.000 -0.093 0.000 0.965 584 F HN 0.479 nan 8.300 nan 0.000 0.482 585 R N 0.787 121.326 120.500 0.066 0.000 2.355 585 R HA -0.134 4.197 4.340 -0.015 0.000 0.219 585 R C 1.508 177.752 176.300 -0.092 0.000 1.107 585 R CA 1.804 57.886 56.100 -0.030 0.000 1.021 585 R CB -2.048 28.283 30.300 0.052 0.000 0.852 585 R HN 0.673 nan 8.270 nan 0.000 0.475 586 N N -0.492 118.155 118.700 -0.088 0.000 2.299 586 N HA 0.133 4.864 4.740 -0.015 0.000 0.187 586 N C -0.081 175.369 175.510 -0.099 0.000 1.099 586 N CA -0.141 52.863 53.050 -0.076 0.000 0.867 586 N CB 0.201 38.666 38.487 -0.037 0.000 0.974 586 N HN 0.357 nan 8.380 nan 0.000 0.477 587 L N 0.801 121.928 121.223 -0.160 0.000 2.476 587 L HA 0.051 4.382 4.340 -0.015 0.000 0.255 587 L C 1.232 178.035 176.870 -0.112 0.000 1.218 587 L CA -0.288 54.470 54.840 -0.136 0.000 0.819 587 L CB 0.181 42.106 42.059 -0.223 0.000 1.119 587 L HN 0.215 nan 8.230 nan 0.000 0.485 588 H N 0.803 119.796 119.070 -0.129 0.000 2.972 588 H HA -0.053 4.494 4.556 -0.015 0.000 0.343 588 H C 0.623 175.870 175.328 -0.135 0.000 1.054 588 H CA -0.017 55.965 56.048 -0.109 0.000 1.412 588 H CB 1.187 30.896 29.762 -0.088 0.000 1.385 588 H HN 0.429 nan 8.280 nan 0.000 0.600 589 L N 4.250 125.491 121.223 0.032 0.000 2.079 589 L HA -0.166 4.166 4.340 -0.015 0.000 0.210 589 L C 1.699 178.641 176.870 0.120 0.000 1.081 589 L CA 1.684 56.547 54.840 0.039 0.000 0.752 589 L CB -0.530 41.525 42.059 -0.006 0.000 0.896 589 L HN 0.647 nan 8.230 nan 0.000 0.433 590 D N -0.481 120.092 120.400 0.289 0.000 2.144 590 D HA -0.162 4.469 4.640 -0.015 0.000 0.199 590 D C 1.732 178.009 176.300 -0.038 0.000 0.984 590 D CA 1.227 55.255 54.000 0.047 0.000 0.834 590 D CB -0.099 40.623 40.800 -0.131 0.000 0.955 590 D HN 0.393 nan 8.370 nan 0.000 0.465 591 D N 0.633 121.003 120.400 -0.050 0.000 2.097 591 D HA -0.117 4.514 4.640 -0.015 0.000 0.197 591 D C 2.112 178.355 176.300 -0.095 0.000 0.984 591 D CA 0.741 54.675 54.000 -0.110 0.000 0.826 591 D CB -0.369 40.368 40.800 -0.105 0.000 0.973 591 D HN 0.267 nan 8.370 nan 0.000 0.460 592 Q N -0.291 119.421 119.800 -0.146 0.000 2.112 592 Q HA -0.168 4.163 4.340 -0.015 0.000 0.206 592 Q C 2.278 178.346 176.000 0.115 0.000 0.987 592 Q CA 1.264 56.960 55.803 -0.178 0.000 0.858 592 Q CB -0.127 28.431 28.738 -0.299 0.000 0.905 592 Q HN 0.354 nan 8.270 nan 0.000 0.420 593 M N -0.537 119.105 119.600 0.070 0.000 2.077 593 M HA -0.164 4.307 4.480 -0.015 0.000 0.261 593 M C 2.253 178.624 176.300 0.119 0.000 1.070 593 M CA 1.557 56.919 55.300 0.104 0.000 1.125 593 M CB -0.371 32.269 32.600 0.067 0.000 1.339 593 M HN 0.190 nan 8.290 nan 0.000 0.409 594 T N 1.446 116.027 114.554 0.046 0.000 2.720 594 T HA -0.148 4.193 4.350 -0.015 0.000 0.268 594 T C 1.821 176.544 174.700 0.039 0.000 1.037 594 T CA 1.256 63.360 62.100 0.007 0.000 1.144 594 T CB -0.442 68.303 68.868 -0.205 0.000 0.864 594 T HN 0.296 nan 8.240 nan 0.000 0.444 595 L N 0.080 121.331 121.223 0.047 0.000 2.017 595 L HA -0.057 4.274 4.340 -0.015 0.000 0.208 595 L C 2.505 179.538 176.870 0.271 0.000 1.073 595 L CA 1.202 56.127 54.840 0.141 0.000 0.745 595 L CB -0.532 41.688 42.059 0.268 0.000 0.894 595 L HN 0.247 nan 8.230 nan 0.000 0.432 596 L N -0.960 120.447 121.223 0.306 0.000 2.093 596 L HA -0.202 4.129 4.340 -0.015 0.000 0.208 596 L C 2.662 179.757 176.870 0.375 0.000 1.085 596 L CA 1.117 56.148 54.840 0.320 0.000 0.755 596 L CB -0.312 41.918 42.059 0.285 0.000 0.904 596 L HN 0.291 nan 8.230 nan 0.000 0.435 597 Q N -1.383 118.627 119.800 0.351 0.000 2.079 597 Q HA -0.201 4.130 4.340 -0.015 0.000 0.200 597 Q C 2.063 178.396 176.000 0.555 0.000 0.974 597 Q CA 1.572 57.615 55.803 0.399 0.000 0.840 597 Q CB -0.080 28.838 28.738 0.299 0.000 0.898 597 Q HN 0.418 nan 8.270 nan 0.000 0.430 598 Y N -0.143 120.313 120.300 0.261 0.000 2.314 598 Y HA -0.119 4.422 4.550 -0.015 0.000 0.293 598 Y C 2.469 178.535 175.900 0.276 0.000 1.129 598 Y CA 1.273 59.514 58.100 0.235 0.000 1.201 598 Y CB -0.004 38.530 38.460 0.123 0.000 0.999 598 Y HN 0.144 nan 8.280 nan 0.000 0.541 599 S N -0.538 115.417 115.700 0.426 0.000 2.539 599 S HA -0.041 4.420 4.470 -0.015 0.000 0.221 599 S C 1.721 176.522 174.600 0.336 0.000 0.987 599 S CA -0.266 58.130 58.200 0.328 0.000 0.929 599 S CB -1.000 62.297 63.200 0.161 0.000 0.832 599 S HN 0.616 nan 8.310 nan 0.000 0.492 600 W N 1.599 123.042 121.300 0.239 0.000 2.318 600 W HA -0.201 4.449 4.660 -0.015 0.000 0.313 600 W C 1.549 178.165 176.519 0.162 0.000 1.221 600 W CA 1.283 58.735 57.345 0.178 0.000 1.266 600 W CB -1.162 28.387 29.460 0.148 0.000 1.150 600 W HN 0.405 nan 8.180 nan 0.000 0.496 601 M N 0.984 120.043 119.600 -0.901 0.000 2.159 601 M HA -0.136 4.335 4.480 -0.015 0.000 0.263 601 M C 2.163 178.252 176.300 -0.353 0.000 1.063 601 M CA 1.742 56.503 55.300 -0.898 0.000 1.110 601 M CB -1.263 30.662 32.600 -1.125 0.000 1.374 601 M HN 0.030 nan 8.290 nan 0.000 0.411 602 Y N -0.257 119.908 120.300 -0.224 0.000 2.128 602 Y HA -0.231 4.310 4.550 -0.015 0.000 0.284 602 Y C 2.092 177.973 175.900 -0.032 0.000 1.154 602 Y CA 1.976 60.008 58.100 -0.113 0.000 1.149 602 Y CB -0.936 37.459 38.460 -0.107 0.000 0.976 602 Y HN 0.187 nan 8.280 nan 0.000 0.505 603 L N -1.369 119.949 121.223 0.158 0.000 2.046 603 L HA -0.253 4.079 4.340 -0.015 0.000 0.208 603 L C 2.325 179.252 176.870 0.094 0.000 1.077 603 L CA 0.927 55.823 54.840 0.093 0.000 0.747 603 L CB -0.508 41.581 42.059 0.050 0.000 0.896 603 L HN 0.268 nan 8.230 nan 0.000 0.432 604 M N -0.333 119.318 119.600 0.085 0.000 2.099 604 M HA -0.094 4.377 4.480 -0.015 0.000 0.262 604 M C 2.618 178.960 176.300 0.070 0.000 1.067 604 M CA 1.931 57.286 55.300 0.092 0.000 1.124 604 M CB -1.445 31.232 32.600 0.129 0.000 1.353 604 M HN 0.268 nan 8.290 nan 0.000 0.410 605 A N -0.422 122.419 122.820 0.035 0.000 1.933 605 A HA -0.175 4.136 4.320 -0.015 0.000 0.218 605 A C 2.139 179.799 177.584 0.127 0.000 1.175 605 A CA 1.279 53.336 52.037 0.034 0.000 0.628 605 A CB -0.967 18.016 19.000 -0.028 0.000 0.814 605 A HN 0.369 nan 8.150 nan 0.000 0.444 606 F N 0.764 120.729 119.950 0.024 0.000 2.113 606 F HA -0.025 4.493 4.527 -0.015 0.000 0.297 606 F C 2.634 178.549 175.800 0.193 0.000 1.103 606 F CA 0.894 58.952 58.000 0.097 0.000 1.248 606 F CB -0.653 38.398 39.000 0.085 0.000 0.999 606 F HN 0.246 nan 8.300 nan 0.000 0.475 607 A N 0.034 122.982 122.820 0.214 0.000 1.940 607 A HA -0.188 4.123 4.320 -0.015 0.000 0.219 607 A C 2.127 179.748 177.584 0.061 0.000 1.176 607 A CA 1.741 53.887 52.037 0.183 0.000 0.631 607 A CB -1.278 17.794 19.000 0.121 0.000 0.814 607 A HN 0.466 nan 8.150 nan 0.000 0.446 608 L N 0.215 121.431 121.223 -0.012 0.000 1.989 608 L HA -0.068 4.263 4.340 -0.015 0.000 0.211 608 L C 2.420 179.192 176.870 -0.163 0.000 1.071 608 L CA 2.535 57.289 54.840 -0.144 0.000 0.749 608 L CB -1.221 40.703 42.059 -0.224 0.000 0.890 608 L HN 0.299 nan 8.230 nan 0.000 0.431 609 G N -1.007 107.720 108.800 -0.121 0.000 2.440 609 G HA2 -0.340 3.611 3.960 -0.015 0.000 0.218 609 G HA3 -0.340 3.611 3.960 -0.015 0.000 0.218 609 G C 1.492 176.312 174.900 -0.133 0.000 1.154 609 G CA 0.794 45.810 45.100 -0.141 0.000 0.767 609 G HN 0.650 nan 8.290 nan 0.000 0.552 610 W N 1.471 122.539 121.300 -0.387 0.000 2.353 610 W HA -0.074 4.576 4.660 -0.015 0.000 0.319 610 W C 2.715 179.059 176.519 -0.292 0.000 1.207 610 W CA 1.319 58.394 57.345 -0.450 0.000 1.291 610 W CB -0.172 28.705 29.460 -0.971 0.000 1.159 610 W HN 0.166 nan 8.180 nan 0.000 0.478 611 R N 0.274 120.659 120.500 -0.191 0.000 2.096 611 R HA -0.177 4.154 4.340 -0.015 0.000 0.240 611 R C 2.386 178.505 176.300 -0.302 0.000 1.139 611 R CA 2.261 58.207 56.100 -0.257 0.000 0.952 611 R CB -0.861 29.350 30.300 -0.148 0.000 0.854 611 R HN 0.092 nan 8.270 nan 0.000 0.436 612 S N 0.125 115.676 115.700 -0.249 0.000 2.382 612 S HA -0.176 4.285 4.470 -0.015 0.000 0.228 612 S C 1.588 176.075 174.600 -0.188 0.000 1.027 612 S CA 1.203 59.274 58.200 -0.214 0.000 0.991 612 S CB -0.370 62.711 63.200 -0.198 0.000 0.823 612 S HN 0.406 nan 8.310 nan 0.000 0.469 613 Y N 2.786 122.864 120.300 -0.370 0.000 2.220 613 Y HA -0.087 4.454 4.550 -0.015 0.000 0.291 613 Y C 2.616 178.245 175.900 -0.452 0.000 1.129 613 Y CA 1.604 59.477 58.100 -0.379 0.000 1.161 613 Y CB -0.997 37.203 38.460 -0.433 0.000 0.997 613 Y HN 0.169 nan 8.280 nan 0.000 0.522 614 R N 0.848 120.811 120.500 -0.895 0.000 2.237 614 R HA 0.239 4.570 4.340 -0.015 0.000 0.219 614 R C 1.419 177.412 176.300 -0.511 0.000 1.080 614 R CA 1.567 57.125 56.100 -0.904 0.000 0.995 614 R CB -1.697 28.027 30.300 -0.961 0.000 0.875 614 R HN 0.674 nan 8.270 nan 0.000 0.462 620 L N 0.231 121.411 121.223 -0.072 0.000 2.235 620 L HA 0.770 5.101 4.340 -0.015 0.000 0.260 620 L C -0.436 176.381 176.870 -0.090 0.000 1.025 620 L CA -1.182 53.623 54.840 -0.058 0.000 0.836 620 L CB 2.201 44.225 42.059 -0.058 0.000 1.395 620 L HN 0.499 nan 8.230 nan 0.000 0.443 621 L N 0.774 121.947 121.223 -0.083 0.000 2.372 621 L HA 0.353 4.684 4.340 -0.015 0.000 0.273 621 L C -1.193 175.560 176.870 -0.195 0.000 0.989 621 L CA -0.400 54.324 54.840 -0.193 0.000 0.841 621 L CB 1.788 43.733 42.059 -0.191 0.000 1.225 621 L HN 0.594 nan 8.230 nan 0.000 0.414 622 C N 3.393 122.536 119.300 -0.261 0.000 2.138 622 C HA 0.194 4.645 4.460 -0.015 0.000 0.398 622 C C 1.574 176.448 174.990 -0.193 0.000 1.029 622 C CA -0.567 58.350 59.018 -0.169 0.000 1.426 622 C CB -1.359 26.285 27.740 -0.161 0.000 1.652 622 C HN 0.725 nan 8.230 nan 0.000 0.486 623 F N 1.773 121.685 119.950 -0.064 0.000 2.186 623 F HA 0.086 4.605 4.527 -0.013 0.000 0.299 623 F C 1.604 177.375 175.800 -0.047 0.000 1.090 623 F CA 1.496 59.470 58.000 -0.044 0.000 1.307 623 F CB -0.012 38.963 39.000 -0.041 0.000 1.019 623 F HN 0.595 nan 8.300 nan 0.000 0.489 624 A N -1.728 121.157 122.820 0.109 0.000 2.612 624 A HA 0.506 4.817 4.320 -0.015 0.000 0.293 624 A C -2.112 175.437 177.584 -0.058 0.000 1.075 624 A CA -1.089 50.947 52.037 -0.001 0.000 0.680 624 A CB 0.402 19.429 19.000 0.045 0.000 1.279 624 A HN -0.160 nan 8.150 nan 0.000 0.411 625 P HA -0.156 nan 4.420 nan 0.000 0.218 625 P C 0.532 177.817 177.300 -0.024 0.000 1.146 625 P CA 1.962 64.972 63.100 -0.150 0.000 0.813 625 P CB 0.183 31.685 31.700 -0.330 0.000 0.778 626 D N -2.227 118.198 120.400 0.041 0.000 2.398 626 D HA 0.047 4.678 4.640 -0.015 0.000 0.210 626 D C 0.187 176.536 176.300 0.082 0.000 1.094 626 D CA 0.061 54.134 54.000 0.122 0.000 0.839 626 D CB -0.034 40.910 40.800 0.241 0.000 0.963 626 D HN 0.097 nan 8.370 nan 0.000 0.506 627 L N 1.518 122.761 121.223 0.032 0.000 2.481 627 L HA 0.437 4.768 4.340 -0.015 0.000 0.255 627 L C -1.475 175.399 176.870 0.007 0.000 1.192 627 L CA -0.669 54.138 54.840 -0.055 0.000 0.924 627 L CB 0.848 42.842 42.059 -0.107 0.000 1.179 627 L HN -0.115 nan 8.230 nan 0.000 0.491 628 I N 4.358 124.920 120.570 -0.013 0.000 2.315 628 I HA 0.325 4.486 4.170 -0.015 0.000 0.291 628 I C -0.070 176.054 176.117 0.013 0.000 1.006 628 I CA -0.552 60.757 61.300 0.015 0.000 1.265 628 I CB 1.343 39.332 38.000 -0.018 0.000 1.387 628 I HN 0.264 nan 8.210 nan 0.000 0.475 629 I N 6.695 127.315 120.570 0.084 0.000 2.347 629 I HA 0.072 4.233 4.170 -0.015 0.000 0.294 629 I C 0.304 176.440 176.117 0.032 0.000 1.090 629 I CA -0.080 61.260 61.300 0.065 0.000 1.314 629 I CB -0.921 37.175 38.000 0.159 0.000 1.423 629 I HN 0.637 nan 8.210 nan 0.000 0.503 630 N N 5.149 123.854 118.700 0.008 0.000 2.495 630 N HA 0.121 4.852 4.740 -0.015 0.000 0.294 630 N C 0.871 176.385 175.510 0.005 0.000 1.276 630 N CA -0.678 52.371 53.050 -0.001 0.000 0.973 630 N CB 0.538 39.019 38.487 -0.010 0.000 1.143 630 N HN 0.472 nan 8.380 nan 0.000 0.589 631 E N -0.798 119.399 120.200 -0.006 0.000 2.085 631 E HA -0.327 4.014 4.350 -0.015 0.000 0.194 631 E C 1.531 178.127 176.600 -0.007 0.000 0.994 631 E CA 1.257 57.650 56.400 -0.010 0.000 0.801 631 E CB 0.011 29.698 29.700 -0.022 0.000 0.743 631 E HN 0.688 nan 8.360 nan 0.000 0.453 632 Q N 0.038 119.836 119.800 -0.004 0.000 2.049 632 Q HA -0.117 4.214 4.340 -0.015 0.000 0.198 632 Q C 2.262 178.268 176.000 0.010 0.000 0.971 632 Q CA 1.042 56.846 55.803 0.001 0.000 0.833 632 Q CB 0.099 28.839 28.738 0.003 0.000 0.896 632 Q HN 0.144 nan 8.270 nan 0.000 0.434 633 R N -0.389 120.119 120.500 0.013 0.000 2.120 633 R HA -0.130 4.201 4.340 -0.015 0.000 0.234 633 R C 2.173 178.493 176.300 0.032 0.000 1.123 633 R CA 1.374 57.485 56.100 0.018 0.000 0.975 633 R CB -0.161 30.139 30.300 -0.001 0.000 0.866 633 R HN 0.269 nan 8.270 nan 0.000 0.446 634 M N 0.431 120.056 119.600 0.041 0.000 2.202 634 M HA -0.142 4.329 4.480 -0.015 0.000 0.262 634 M C 1.866 178.200 176.300 0.057 0.000 1.063 634 M CA 1.820 57.164 55.300 0.073 0.000 1.097 634 M CB -0.095 32.550 32.600 0.076 0.000 1.382 634 M HN 0.159 nan 8.290 nan 0.000 0.413 635 T N -2.017 112.549 114.554 0.020 0.000 3.160 635 T HA 0.132 4.473 4.350 -0.015 0.000 0.257 635 T C 0.710 175.424 174.700 0.023 0.000 1.147 635 T CA -0.130 61.973 62.100 0.005 0.000 1.064 635 T CB -0.783 68.077 68.868 -0.014 0.000 0.949 635 T HN 0.275 nan 8.240 nan 0.000 0.526 636 L N 2.764 124.009 121.223 0.037 0.000 2.483 636 L HA 0.251 4.582 4.340 -0.015 0.000 0.276 636 L C -1.781 175.120 176.870 0.052 0.000 1.213 636 L CA -2.063 52.804 54.840 0.045 0.000 0.843 636 L CB 0.109 42.199 42.059 0.052 0.000 1.107 636 L HN 0.055 nan 8.230 nan 0.000 0.487 637 P HA -0.011 nan 4.420 nan 0.000 0.264 637 P C 0.664 178.001 177.300 0.063 0.000 1.193 637 P CA 0.582 63.716 63.100 0.057 0.000 0.763 637 P CB 0.728 32.464 31.700 0.061 0.000 0.810 638 G N 2.543 111.375 108.800 0.054 0.000 2.168 638 G HA2 -0.363 3.588 3.960 -0.015 0.000 0.263 638 G HA3 -0.363 3.588 3.960 -0.015 0.000 0.263 638 G C 0.607 175.506 174.900 -0.002 0.000 0.977 638 G CA 0.634 45.752 45.100 0.030 0.000 0.659 638 G HN 0.495 nan 8.290 nan 0.000 0.533 639 M N -0.706 118.917 119.600 0.038 0.000 2.142 639 M HA 0.293 4.764 4.480 -0.015 0.000 0.256 639 M C 2.098 178.429 176.300 0.053 0.000 1.098 639 M CA 2.113 57.437 55.300 0.040 0.000 1.151 639 M CB -0.742 31.896 32.600 0.063 0.000 1.299 639 M HN 0.337 nan 8.290 nan 0.000 0.431 640 Y N 0.541 120.826 120.300 -0.025 0.000 2.403 640 Y HA -0.212 4.328 4.550 -0.016 0.000 0.291 640 Y C 1.894 177.765 175.900 -0.050 0.000 1.143 640 Y CA 1.836 59.919 58.100 -0.029 0.000 1.257 640 Y CB -0.439 38.003 38.460 -0.029 0.000 0.984 640 Y HN 0.400 nan 8.280 nan 0.000 0.550 641 D N -0.226 120.168 120.400 -0.010 0.000 2.133 641 D HA -0.197 4.434 4.640 -0.015 0.000 0.195 641 D C 1.611 177.814 176.300 -0.162 0.000 0.997 641 D CA 1.593 55.538 54.000 -0.092 0.000 0.840 641 D CB 0.185 40.943 40.800 -0.070 0.000 0.947 641 D HN 0.467 nan 8.370 nan 0.000 0.452 642 Q N -0.776 118.917 119.800 -0.179 0.000 2.324 642 Q HA 0.063 4.394 4.340 -0.015 0.000 0.207 642 Q C 2.608 178.587 176.000 -0.036 0.000 0.928 642 Q CA 0.212 55.960 55.803 -0.091 0.000 0.890 642 Q CB -0.800 27.808 28.738 -0.215 0.000 1.001 642 Q HN 0.350 nan 8.270 nan 0.000 0.517 643 C N 2.347 121.569 119.300 -0.129 0.000 2.419 643 C HA -0.127 4.324 4.460 -0.015 0.000 0.281 643 C C 2.546 177.361 174.990 -0.292 0.000 1.336 643 C CA 1.108 60.056 59.018 -0.117 0.000 1.770 643 C CB -0.795 26.926 27.740 -0.032 0.000 1.929 643 C HN 0.621 nan 8.230 nan 0.000 0.509 644 K N 0.594 120.599 120.400 -0.657 0.000 2.074 644 K HA -0.232 4.079 4.320 -0.015 0.000 0.209 644 K C 1.674 178.032 176.600 -0.403 0.000 1.048 644 K CA 1.937 57.780 56.287 -0.740 0.000 0.926 644 K CB -0.675 31.224 32.500 -1.002 0.000 0.713 644 K HN 0.592 nan 8.250 nan 0.000 0.444 645 H N 0.510 119.470 119.070 -0.183 0.000 2.357 645 H HA 0.028 4.575 4.556 -0.015 0.000 0.301 645 H C 2.196 177.519 175.328 -0.008 0.000 1.082 645 H CA 1.821 57.815 56.048 -0.089 0.000 1.342 645 H CB -0.177 29.514 29.762 -0.118 0.000 1.389 645 H HN 0.294 nan 8.280 nan 0.000 0.511 646 M N 0.266 119.909 119.600 0.070 0.000 2.254 646 M HA -0.071 4.400 4.480 -0.015 0.000 0.265 646 M C 2.420 178.708 176.300 -0.019 0.000 1.066 646 M CA 0.918 56.230 55.300 0.019 0.000 1.123 646 M CB -0.083 32.508 32.600 -0.014 0.000 1.388 646 M HN 0.088 nan 8.290 nan 0.000 0.425 647 L N -1.071 120.129 121.223 -0.038 0.000 2.083 647 L HA -0.229 4.102 4.340 -0.015 0.000 0.209 647 L C 2.583 179.445 176.870 -0.013 0.000 1.083 647 L CA 1.297 56.110 54.840 -0.044 0.000 0.752 647 L CB -0.745 41.288 42.059 -0.044 0.000 0.899 647 L HN 0.280 nan 8.230 nan 0.000 0.433 648 Y N 0.432 120.683 120.300 -0.083 0.000 2.081 648 Y HA -0.303 4.238 4.550 -0.015 0.000 0.280 648 Y C 2.379 178.260 175.900 -0.032 0.000 1.163 648 Y CA 2.025 60.092 58.100 -0.056 0.000 1.135 648 Y CB -0.559 37.870 38.460 -0.051 0.000 0.970 648 Y HN -0.135 nan 8.280 nan 0.000 0.498 649 V N -0.346 119.508 119.914 -0.100 0.000 2.282 649 V HA -0.352 3.759 4.120 -0.015 0.000 0.249 649 V C 2.687 178.655 176.094 -0.209 0.000 1.057 649 V CA 2.245 64.456 62.300 -0.149 0.000 1.032 649 V CB -1.348 30.507 31.823 0.054 0.000 0.645 649 V HN 0.566 nan 8.190 nan 0.000 0.447 650 S N 0.276 115.880 115.700 -0.161 0.000 2.382 650 S HA -0.189 4.272 4.470 -0.015 0.000 0.228 650 S C 2.213 176.700 174.600 -0.189 0.000 1.027 650 S CA 1.976 60.078 58.200 -0.162 0.000 0.991 650 S CB -0.363 62.762 63.200 -0.125 0.000 0.823 650 S HN 0.837 nan 8.310 nan 0.000 0.469 651 S N 0.227 115.811 115.700 -0.193 0.000 2.461 651 S HA 0.102 4.563 4.470 -0.015 0.000 0.228 651 S C 1.642 176.115 174.600 -0.212 0.000 1.005 651 S CA 0.341 58.440 58.200 -0.167 0.000 0.942 651 S CB -0.328 62.800 63.200 -0.121 0.000 0.776 651 S HN 0.439 nan 8.310 nan 0.000 0.514 652 E N 1.801 121.801 120.200 -0.334 0.000 2.072 652 E HA 0.044 4.385 4.350 -0.015 0.000 0.190 652 E C 2.093 178.532 176.600 -0.269 0.000 0.982 652 E CA 0.893 57.104 56.400 -0.316 0.000 0.803 652 E CB -0.469 28.972 29.700 -0.431 0.000 0.755 652 E HN 0.548 nan 8.360 nan 0.000 0.453 653 L N 0.572 121.592 121.223 -0.338 0.000 2.083 653 L HA -0.195 4.136 4.340 -0.015 0.000 0.209 653 L C 2.756 179.092 176.870 -0.890 0.000 1.083 653 L CA 1.189 55.713 54.840 -0.526 0.000 0.752 653 L CB -0.558 41.159 42.059 -0.571 0.000 0.899 653 L HN 0.234 nan 8.230 nan 0.000 0.433 654 H N 0.438 119.012 119.070 -0.826 0.000 2.395 654 H HA -0.122 4.426 4.556 -0.015 0.000 0.299 654 H C 2.424 177.598 175.328 -0.256 0.000 1.070 654 H CA 1.544 57.268 56.048 -0.541 0.000 1.356 654 H CB 0.252 29.899 29.762 -0.190 0.000 1.401 654 H HN 0.228 nan 8.280 nan 0.000 0.524 655 R N 0.491 120.932 120.500 -0.097 0.000 2.082 655 R HA -0.098 4.233 4.340 -0.015 0.000 0.228 655 R C 2.520 178.755 176.300 -0.108 0.000 1.140 655 R CA 1.618 57.682 56.100 -0.060 0.000 0.920 655 R CB -0.369 29.897 30.300 -0.056 0.000 0.828 655 R HN 0.268 nan 8.270 nan 0.000 0.430 656 L N 1.279 122.427 121.223 -0.125 0.000 2.549 656 L HA -0.066 4.265 4.340 -0.015 0.000 0.230 656 L C 0.434 177.246 176.870 -0.097 0.000 1.162 656 L CA 0.515 55.302 54.840 -0.088 0.000 0.834 656 L CB -0.235 41.783 42.059 -0.069 0.000 0.947 656 L HN 0.423 nan 8.230 nan 0.000 0.452 657 Q N -0.301 119.391 119.800 -0.179 0.000 2.468 657 Q HA -0.169 4.162 4.340 -0.015 0.000 0.289 657 Q C -0.244 175.759 176.000 0.005 0.000 1.299 657 Q CA 0.346 56.070 55.803 -0.132 0.000 0.838 657 Q CB -2.033 26.650 28.738 -0.092 0.000 1.195 657 Q HN 0.271 nan 8.270 nan 0.000 0.456 658 V N 1.512 121.423 119.914 -0.005 0.000 2.694 658 V HA 0.045 4.156 4.120 -0.015 0.000 0.306 658 V C 1.315 177.635 176.094 0.376 0.000 1.054 658 V CA 0.925 63.323 62.300 0.162 0.000 1.161 658 V CB 1.226 33.155 31.823 0.177 0.000 0.916 658 V HN 0.536 nan 8.190 nan 0.000 0.490 659 S N 4.147 120.024 115.700 0.296 0.000 2.669 659 S HA 0.290 4.751 4.470 -0.015 0.000 0.270 659 S C 0.681 175.523 174.600 0.404 0.000 1.225 659 S CA -0.338 58.072 58.200 0.350 0.000 0.991 659 S CB 0.671 63.993 63.200 0.203 0.000 0.987 659 S HN 0.630 nan 8.310 nan 0.000 0.552 660 Y N 1.181 121.657 120.300 0.292 0.000 2.181 660 Y HA -0.072 4.469 4.550 -0.015 0.000 0.288 660 Y C 2.189 178.093 175.900 0.006 0.000 1.146 660 Y CA 2.133 60.299 58.100 0.109 0.000 1.164 660 Y CB -0.602 37.992 38.460 0.222 0.000 0.982 660 Y HN 0.872 nan 8.280 nan 0.000 0.515 661 E N -0.287 119.893 120.200 -0.033 0.000 2.107 661 E HA -0.180 4.161 4.350 -0.015 0.000 0.191 661 E C 2.020 178.547 176.600 -0.121 0.000 0.982 661 E CA 1.170 57.480 56.400 -0.151 0.000 0.809 661 E CB -0.138 29.546 29.700 -0.026 0.000 0.756 661 E HN 0.623 nan 8.360 nan 0.000 0.459 662 E N 0.466 120.648 120.200 -0.030 0.000 2.038 662 E HA -0.238 4.103 4.350 -0.015 0.000 0.195 662 E C 1.921 178.497 176.600 -0.040 0.000 1.000 662 E CA 1.261 57.653 56.400 -0.014 0.000 0.803 662 E CB -0.280 29.445 29.700 0.042 0.000 0.750 662 E HN 0.263 nan 8.360 nan 0.000 0.448 663 Y N 1.634 121.798 120.300 -0.226 0.000 2.102 663 Y HA -0.275 4.266 4.550 -0.015 0.000 0.280 663 Y C 1.886 177.620 175.900 -0.276 0.000 1.178 663 Y CA 1.646 59.541 58.100 -0.342 0.000 1.146 663 Y CB -0.404 37.432 38.460 -1.040 0.000 0.968 663 Y HN -0.034 nan 8.280 nan 0.000 0.504 664 L N -1.193 119.663 121.223 -0.612 0.000 2.083 664 L HA -0.273 4.058 4.340 -0.015 0.000 0.209 664 L C 2.573 179.259 176.870 -0.307 0.000 1.083 664 L CA 1.264 55.759 54.840 -0.576 0.000 0.752 664 L CB -0.886 40.878 42.059 -0.491 0.000 0.899 664 L HN 0.355 nan 8.230 nan 0.000 0.433 665 C N -0.639 118.545 119.300 -0.192 0.000 2.457 665 C HA -0.093 4.358 4.460 -0.015 0.000 0.278 665 C C 2.857 177.774 174.990 -0.122 0.000 1.309 665 C CA 0.431 59.399 59.018 -0.084 0.000 1.735 665 C CB -0.610 27.127 27.740 -0.005 0.000 1.992 665 C HN 0.487 nan 8.230 nan 0.000 0.493 666 M N 0.862 120.376 119.600 -0.144 0.000 2.132 666 M HA -0.165 4.306 4.480 -0.015 0.000 0.263 666 M C 2.338 178.454 176.300 -0.307 0.000 1.065 666 M CA 1.669 56.855 55.300 -0.191 0.000 1.122 666 M CB -0.544 32.021 32.600 -0.059 0.000 1.365 666 M HN 0.345 nan 8.290 nan 0.000 0.411 667 K N -0.001 120.242 120.400 -0.262 0.000 2.057 667 K HA -0.119 4.192 4.320 -0.015 0.000 0.207 667 K C 1.772 178.306 176.600 -0.109 0.000 1.049 667 K CA 1.714 57.857 56.287 -0.240 0.000 0.931 667 K CB -0.029 32.254 32.500 -0.361 0.000 0.714 667 K HN 0.216 nan 8.250 nan 0.000 0.440 668 T N 1.707 116.208 114.554 -0.087 0.000 2.684 668 T HA -0.148 4.193 4.350 -0.015 0.000 0.267 668 T C 1.707 176.304 174.700 -0.171 0.000 1.036 668 T CA 1.482 63.504 62.100 -0.130 0.000 1.148 668 T CB -0.185 68.382 68.868 -0.502 0.000 0.863 668 T HN 0.166 nan 8.240 nan 0.000 0.436 669 L N 0.387 121.523 121.223 -0.146 0.000 2.131 669 L HA -0.030 4.301 4.340 -0.015 0.000 0.210 669 L C 2.426 179.247 176.870 -0.081 0.000 1.092 669 L CA 0.871 55.674 54.840 -0.061 0.000 0.759 669 L CB -0.536 41.541 42.059 0.030 0.000 0.903 669 L HN 0.271 nan 8.230 nan 0.000 0.435 670 L N -0.772 120.358 121.223 -0.155 0.000 2.141 670 L HA -0.218 4.113 4.340 -0.015 0.000 0.209 670 L C 2.460 179.261 176.870 -0.115 0.000 1.094 670 L CA 0.588 55.310 54.840 -0.196 0.000 0.763 670 L CB -0.342 41.570 42.059 -0.246 0.000 0.908 670 L HN 0.291 nan 8.230 nan 0.000 0.437 671 L N -0.097 121.125 121.223 -0.002 0.000 2.265 671 L HA -0.137 4.194 4.340 -0.015 0.000 0.215 671 L C 1.367 178.295 176.870 0.097 0.000 1.117 671 L CA 1.741 56.627 54.840 0.076 0.000 0.782 671 L CB -0.158 41.954 42.059 0.088 0.000 0.914 671 L HN 0.174 nan 8.230 nan 0.000 0.441 672 L N -0.979 120.286 121.223 0.069 0.000 3.141 672 L HA 0.259 4.590 4.340 -0.015 0.000 0.267 672 L C 1.202 178.178 176.870 0.177 0.000 1.281 672 L CA 0.459 55.430 54.840 0.218 0.000 1.037 672 L CB -0.181 41.916 42.059 0.065 0.000 1.407 672 L HN 0.234 nan 8.230 nan 0.000 0.566 673 S N -3.217 112.493 115.700 0.017 0.000 2.512 673 S HA 0.243 4.704 4.470 -0.015 0.000 0.216 673 S C 0.660 175.286 174.600 0.043 0.000 1.006 673 S CA -0.366 57.817 58.200 -0.029 0.000 0.915 673 S CB 0.576 63.623 63.200 -0.255 0.000 0.824 673 S HN 0.164 nan 8.310 nan 0.000 0.497 674 S N 1.083 116.794 115.700 0.018 0.000 2.536 674 S HA 0.807 5.268 4.470 -0.015 0.000 0.287 674 S C -0.766 173.780 174.600 -0.089 0.000 1.101 674 S CA -0.502 57.746 58.200 0.081 0.000 0.950 674 S CB 2.050 65.430 63.200 0.299 0.000 1.056 674 S HN 0.755 nan 8.310 nan 0.000 0.481 675 V N -0.107 119.714 119.914 -0.156 0.000 3.114 675 V HA 0.755 4.866 4.120 -0.015 0.000 0.308 675 V C -3.217 172.720 176.094 -0.262 0.000 1.168 675 V CA -2.965 59.076 62.300 -0.431 0.000 1.015 675 V CB 1.239 32.764 31.823 -0.497 0.000 1.050 675 V HN 0.562 nan 8.190 nan 0.000 0.433 676 P HA 0.210 nan 4.420 nan 0.000 0.269 676 P C 0.554 177.821 177.300 -0.056 0.000 1.217 676 P CA -0.178 62.873 63.100 -0.083 0.000 0.783 676 P CB 0.522 32.146 31.700 -0.127 0.000 0.898 677 K N 1.595 121.995 120.400 -0.000 0.000 2.020 677 K HA -0.168 4.143 4.320 -0.015 0.000 0.212 677 K C 0.804 177.381 176.600 -0.038 0.000 1.050 677 K CA 1.995 58.273 56.287 -0.014 0.000 0.929 677 K CB -0.860 31.640 32.500 0.001 0.000 0.714 677 K HN 0.649 nan 8.250 nan 0.000 0.443 678 D N -0.215 120.159 120.400 -0.044 0.000 2.690 678 D HA 0.189 4.820 4.640 -0.015 0.000 0.236 678 D C 0.683 176.937 176.300 -0.077 0.000 1.218 678 D CA 0.260 54.230 54.000 -0.052 0.000 0.829 678 D CB -0.525 40.249 40.800 -0.042 0.000 1.009 678 D HN 0.275 nan 8.370 nan 0.000 0.482 679 G N -0.390 108.348 108.800 -0.104 0.000 2.855 679 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.352 679 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.352 679 G C -0.438 174.349 174.900 -0.189 0.000 1.415 679 G CA -0.271 44.743 45.100 -0.145 0.000 0.871 679 G HN 0.364 nan 8.290 nan 0.000 0.543 680 L N -0.482 120.602 121.223 -0.232 0.000 2.488 680 L HA 0.477 4.808 4.340 -0.015 0.000 0.249 680 L C 1.989 178.764 176.870 -0.158 0.000 1.151 680 L CA -0.676 54.021 54.840 -0.238 0.000 0.806 680 L CB 0.695 42.569 42.059 -0.308 0.000 1.261 680 L HN 0.752 nan 8.230 nan 0.000 0.484 681 K N -0.532 119.773 120.400 -0.159 0.000 2.243 681 K HA 0.060 4.371 4.320 -0.015 0.000 0.201 681 K C 0.412 176.992 176.600 -0.034 0.000 1.051 681 K CA 0.614 56.830 56.287 -0.119 0.000 0.970 681 K CB 0.248 32.608 32.500 -0.233 0.000 0.755 681 K HN 0.424 nan 8.250 nan 0.000 0.465 682 S N 1.315 117.005 115.700 -0.017 0.000 2.438 682 S HA 0.082 4.543 4.470 -0.015 0.000 0.227 682 S C 0.551 175.178 174.600 0.045 0.000 1.265 682 S CA -0.411 57.804 58.200 0.025 0.000 1.265 682 S CB 0.943 64.168 63.200 0.042 0.000 0.987 682 S HN 0.123 nan 8.310 nan 0.000 0.502 683 Q N 2.663 122.474 119.800 0.019 0.000 2.096 683 Q HA -0.193 4.138 4.340 -0.015 0.000 0.204 683 Q C 1.978 178.056 176.000 0.131 0.000 0.982 683 Q CA 2.018 57.854 55.803 0.056 0.000 0.850 683 Q CB -0.206 28.533 28.738 0.002 0.000 0.901 683 Q HN 0.575 nan 8.270 nan 0.000 0.422 684 E N -0.254 119.989 120.200 0.072 0.000 2.023 684 E HA -0.191 4.150 4.350 -0.015 0.000 0.196 684 E C 1.755 178.390 176.600 0.059 0.000 1.003 684 E CA 1.540 57.972 56.400 0.055 0.000 0.809 684 E CB -0.862 28.854 29.700 0.026 0.000 0.755 684 E HN 0.383 nan 8.360 nan 0.000 0.449 685 L N 0.036 121.294 121.223 0.059 0.000 2.042 685 L HA -0.065 4.266 4.340 -0.015 0.000 0.210 685 L C 2.347 179.258 176.870 0.068 0.000 1.076 685 L CA 2.145 57.012 54.840 0.046 0.000 0.749 685 L CB -1.075 41.005 42.059 0.036 0.000 0.893 685 L HN 0.357 nan 8.230 nan 0.000 0.432 686 F N 0.516 120.456 119.950 -0.016 0.000 2.095 686 F HA -0.256 4.262 4.527 -0.015 0.000 0.298 686 F C 2.173 177.975 175.800 0.003 0.000 1.104 686 F CA 2.105 60.101 58.000 -0.006 0.000 1.232 686 F CB -0.477 38.506 39.000 -0.028 0.000 0.987 686 F HN 0.201 nan 8.300 nan 0.000 0.475 687 D N 0.272 120.686 120.400 0.025 0.000 2.149 687 D HA -0.208 4.423 4.640 -0.015 0.000 0.198 687 D C 2.180 178.392 176.300 -0.147 0.000 0.990 687 D CA 1.522 55.475 54.000 -0.079 0.000 0.839 687 D CB -0.382 40.445 40.800 0.045 0.000 0.948 687 D HN 0.546 nan 8.370 nan 0.000 0.460 688 E N 0.008 120.152 120.200 -0.092 0.000 2.072 688 E HA -0.072 4.269 4.350 -0.015 0.000 0.190 688 E C 2.379 178.914 176.600 -0.107 0.000 0.982 688 E CA 0.210 56.562 56.400 -0.080 0.000 0.803 688 E CB 0.091 29.764 29.700 -0.046 0.000 0.755 688 E HN 0.235 nan 8.360 nan 0.000 0.453 689 I N 0.626 121.125 120.570 -0.119 0.000 2.179 689 I HA -0.297 3.864 4.170 -0.015 0.000 0.242 689 I C 2.802 178.886 176.117 -0.055 0.000 1.088 689 I CA 1.148 62.409 61.300 -0.065 0.000 1.357 689 I CB -0.318 37.679 38.000 -0.004 0.000 1.051 689 I HN 0.076 nan 8.210 nan 0.000 0.409 690 R N 0.737 121.081 120.500 -0.259 0.000 2.073 690 R HA -0.237 4.094 4.340 -0.015 0.000 0.234 690 R C 2.366 178.630 176.300 -0.061 0.000 1.134 690 R CA 1.813 57.782 56.100 -0.219 0.000 0.952 690 R CB -0.269 29.724 30.300 -0.510 0.000 0.850 690 R HN 0.112 nan 8.270 nan 0.000 0.433 691 M N 0.494 120.039 119.600 -0.090 0.000 2.149 691 M HA -0.145 4.326 4.480 -0.015 0.000 0.261 691 M C 1.772 178.051 176.300 -0.035 0.000 1.064 691 M CA 1.978 57.259 55.300 -0.032 0.000 1.102 691 M CB -0.304 32.270 32.600 -0.043 0.000 1.369 691 M HN 0.186 nan 8.290 nan 0.000 0.408 692 T N -0.821 113.667 114.554 -0.109 0.000 2.708 692 T HA -0.163 4.178 4.350 -0.015 0.000 0.266 692 T C 1.465 176.001 174.700 -0.275 0.000 1.037 692 T CA 1.792 63.751 62.100 -0.235 0.000 1.146 692 T CB -0.556 68.071 68.868 -0.403 0.000 0.865 692 T HN 0.389 nan 8.240 nan 0.000 0.435 693 Y N 0.729 121.015 120.300 -0.023 0.000 2.373 693 Y HA 0.154 4.695 4.550 -0.015 0.000 0.293 693 Y C 2.117 178.043 175.900 0.044 0.000 1.129 693 Y CA -0.083 58.012 58.100 -0.009 0.000 1.226 693 Y CB -0.674 37.764 38.460 -0.036 0.000 1.000 693 Y HN 0.191 nan 8.280 nan 0.000 0.549 694 I N 0.172 120.866 120.570 0.207 0.000 2.163 694 I HA -0.359 3.802 4.170 -0.015 0.000 0.243 694 I C 2.163 178.422 176.117 0.236 0.000 1.085 694 I CA 1.635 63.102 61.300 0.278 0.000 1.347 694 I CB -0.331 37.881 38.000 0.353 0.000 1.044 694 I HN 0.127 nan 8.210 nan 0.000 0.408 695 K N 0.125 120.596 120.400 0.119 0.000 2.097 695 K HA -0.234 4.077 4.320 -0.015 0.000 0.206 695 K C 2.076 178.698 176.600 0.036 0.000 1.049 695 K CA 1.426 57.749 56.287 0.060 0.000 0.933 695 K CB -0.163 32.336 32.500 -0.002 0.000 0.717 695 K HN 0.143 nan 8.250 nan 0.000 0.442 696 E N 1.402 121.611 120.200 0.014 0.000 2.077 696 E HA -0.177 4.164 4.350 -0.015 0.000 0.193 696 E C 1.791 178.421 176.600 0.049 0.000 0.989 696 E CA 0.744 57.151 56.400 0.012 0.000 0.800 696 E CB -0.164 29.546 29.700 0.016 0.000 0.746 696 E HN 0.135 nan 8.360 nan 0.000 0.452 697 L N -0.118 121.156 121.223 0.086 0.000 2.083 697 L HA 0.017 4.348 4.340 -0.015 0.000 0.209 697 L C 2.118 179.038 176.870 0.083 0.000 1.083 697 L CA 2.362 57.238 54.840 0.060 0.000 0.752 697 L CB -1.013 41.057 42.059 0.019 0.000 0.899 697 L HN 0.221 nan 8.230 nan 0.000 0.433 698 G N -0.719 108.164 108.800 0.137 0.000 2.422 698 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.218 698 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.218 698 G C 1.678 176.552 174.900 -0.044 0.000 1.146 698 G CA 0.918 46.049 45.100 0.051 0.000 0.769 698 G HN 0.444 nan 8.290 nan 0.000 0.547 699 K N 0.548 120.935 120.400 -0.022 0.000 2.057 699 K HA 0.135 4.446 4.320 -0.015 0.000 0.206 699 K C 2.965 179.552 176.600 -0.021 0.000 1.050 699 K CA 0.878 57.146 56.287 -0.031 0.000 0.935 699 K CB -0.240 32.248 32.500 -0.021 0.000 0.715 699 K HN 0.236 nan 8.250 nan 0.000 0.439 700 A N 1.595 124.411 122.820 -0.006 0.000 1.917 700 A HA -0.200 4.111 4.320 -0.015 0.000 0.219 700 A C 2.140 179.722 177.584 -0.003 0.000 1.182 700 A CA 1.525 53.561 52.037 -0.002 0.000 0.633 700 A CB -0.732 18.267 19.000 -0.002 0.000 0.819 700 A HN 0.203 nan 8.150 nan 0.000 0.448 701 I N -0.664 119.899 120.570 -0.012 0.000 2.179 701 I HA -0.201 3.960 4.170 -0.015 0.000 0.242 701 I C 2.304 178.394 176.117 -0.045 0.000 1.088 701 I CA 1.185 62.472 61.300 -0.023 0.000 1.357 701 I CB -0.321 37.665 38.000 -0.022 0.000 1.051 701 I HN 0.164 nan 8.210 nan 0.000 0.409 702 V N 0.632 120.503 119.914 -0.071 0.000 2.379 702 V HA -0.238 3.873 4.120 -0.015 0.000 0.245 702 V C 2.389 178.461 176.094 -0.037 0.000 1.044 702 V CA 1.552 63.807 62.300 -0.075 0.000 1.036 702 V CB -0.635 31.129 31.823 -0.098 0.000 0.664 702 V HN 0.367 nan 8.190 nan 0.000 0.453 703 K N 0.124 120.510 120.400 -0.023 0.000 2.442 703 K HA -0.128 4.183 4.320 -0.015 0.000 0.198 703 K C 1.416 178.019 176.600 0.005 0.000 1.044 703 K CA 0.428 56.712 56.287 -0.006 0.000 0.948 703 K CB 0.041 32.541 32.500 0.001 0.000 0.762 703 K HN 0.342 nan 8.250 nan 0.000 0.472 711 N N -0.064 118.620 118.700 -0.026 0.000 2.083 711 N HA -0.064 4.667 4.740 -0.015 0.000 0.190 711 N C 1.472 176.897 175.510 -0.140 0.000 1.047 711 N CA 1.668 54.609 53.050 -0.182 0.000 0.845 711 N CB -0.318 37.919 38.487 -0.418 0.000 1.025 711 N HN 0.695 nan 8.380 nan 0.000 0.428 712 W N 2.000 123.352 121.300 0.087 0.000 2.519 712 W HA 0.088 4.739 4.660 -0.015 0.000 0.266 712 W C 2.531 179.174 176.519 0.206 0.000 1.253 712 W CA 0.032 57.450 57.345 0.123 0.000 1.274 712 W CB -0.083 29.406 29.460 0.048 0.000 1.114 712 W HN 0.246 nan 8.180 nan 0.000 0.596 713 Q N 0.912 120.907 119.800 0.325 0.000 2.123 713 Q HA -0.172 4.159 4.340 -0.015 0.000 0.199 713 Q C 2.322 178.466 176.000 0.241 0.000 0.966 713 Q CA 1.150 57.095 55.803 0.237 0.000 0.845 713 Q CB -0.140 28.672 28.738 0.123 0.000 0.907 713 Q HN 0.288 nan 8.270 nan 0.000 0.439 714 R N -0.564 120.043 120.500 0.177 0.000 2.115 714 R HA -0.127 4.204 4.340 -0.015 0.000 0.230 714 R C 2.058 178.445 176.300 0.145 0.000 1.111 714 R CA 1.018 57.193 56.100 0.124 0.000 0.976 714 R CB -0.324 30.012 30.300 0.061 0.000 0.870 714 R HN 0.235 nan 8.270 nan 0.000 0.445 715 F N 0.332 120.322 119.950 0.066 0.000 2.069 715 F HA -0.271 4.247 4.527 -0.015 0.000 0.298 715 F C 1.986 177.871 175.800 0.141 0.000 1.113 715 F CA 1.891 59.932 58.000 0.068 0.000 1.214 715 F CB -0.647 38.421 39.000 0.113 0.000 0.978 715 F HN 0.058 nan 8.300 nan 0.000 0.474 716 Y N 1.317 121.824 120.300 0.345 0.000 2.053 716 Y HA -0.373 4.168 4.550 -0.015 0.000 0.277 716 Y C 2.617 178.521 175.900 0.007 0.000 1.159 716 Y CA 2.481 60.712 58.100 0.219 0.000 1.125 716 Y CB -0.989 37.585 38.460 0.189 0.000 0.969 716 Y HN 0.223 nan 8.280 nan 0.000 0.492 717 Q N -0.138 119.805 119.800 0.237 0.000 2.012 717 Q HA -0.279 4.052 4.340 -0.015 0.000 0.211 717 Q C 2.314 178.271 176.000 -0.072 0.000 1.009 717 Q CA 2.717 58.573 55.803 0.087 0.000 0.866 717 Q CB -0.533 28.262 28.738 0.096 0.000 0.945 717 Q HN 0.556 nan 8.270 nan 0.000 0.414 718 L N 0.065 121.215 121.223 -0.123 0.000 2.141 718 L HA -0.147 4.184 4.340 -0.015 0.000 0.209 718 L C 2.615 179.281 176.870 -0.340 0.000 1.094 718 L CA 1.513 56.236 54.840 -0.197 0.000 0.763 718 L CB -0.909 41.026 42.059 -0.207 0.000 0.908 718 L HN 0.463 nan 8.230 nan 0.000 0.437 719 T N -3.351 110.896 114.554 -0.511 0.000 2.985 719 T HA -0.118 4.223 4.350 -0.015 0.000 0.266 719 T C 1.813 176.370 174.700 -0.239 0.000 1.076 719 T CA 0.605 62.294 62.100 -0.685 0.000 1.135 719 T CB -0.003 68.193 68.868 -1.120 0.000 0.890 719 T HN 0.008 nan 8.240 nan 0.000 0.480 720 K N 0.920 121.187 120.400 -0.221 0.000 2.097 720 K HA 0.120 4.431 4.320 -0.015 0.000 0.205 720 K C 2.019 178.594 176.600 -0.042 0.000 1.050 720 K CA 0.705 56.883 56.287 -0.181 0.000 0.938 720 K CB -0.797 31.479 32.500 -0.373 0.000 0.718 720 K HN 0.315 nan 8.250 nan 0.000 0.442 721 L N 0.697 121.887 121.223 -0.056 0.000 2.017 721 L HA -0.089 4.242 4.340 -0.015 0.000 0.208 721 L C 1.780 178.653 176.870 0.005 0.000 1.073 721 L CA 1.661 56.505 54.840 0.007 0.000 0.745 721 L CB -0.597 41.465 42.059 0.005 0.000 0.894 721 L HN 0.249 nan 8.230 nan 0.000 0.432 722 L N -0.515 120.661 121.223 -0.080 0.000 2.013 722 L HA -0.276 4.055 4.340 -0.015 0.000 0.212 722 L C 2.324 179.196 176.870 0.004 0.000 1.073 722 L CA 1.687 56.470 54.840 -0.096 0.000 0.753 722 L CB -0.882 41.111 42.059 -0.109 0.000 0.890 722 L HN 0.291 nan 8.230 nan 0.000 0.432 723 D N -0.410 120.071 120.400 0.134 0.000 2.123 723 D HA -0.173 4.458 4.640 -0.015 0.000 0.196 723 D C 2.298 178.712 176.300 0.190 0.000 0.992 723 D CA 1.679 55.823 54.000 0.241 0.000 0.833 723 D CB -0.116 40.853 40.800 0.281 0.000 0.954 723 D HN 0.324 nan 8.370 nan 0.000 0.455 724 S N -0.738 115.043 115.700 0.134 0.000 2.607 724 S HA -0.022 4.439 4.470 -0.015 0.000 0.224 724 S C 1.707 176.383 174.600 0.126 0.000 0.969 724 S CA 0.149 58.437 58.200 0.148 0.000 0.927 724 S CB -0.132 63.186 63.200 0.196 0.000 0.772 724 S HN 0.038 nan 8.310 nan 0.000 0.533 725 M N 1.528 121.159 119.600 0.052 0.000 2.319 725 M HA 0.026 4.497 4.480 -0.015 0.000 0.265 725 M C 1.793 178.067 176.300 -0.043 0.000 1.068 725 M CA 1.152 56.459 55.300 0.012 0.000 1.118 725 M CB -1.417 31.195 32.600 0.020 0.000 1.395 725 M HN 0.465 nan 8.290 nan 0.000 0.435 726 H N -0.286 118.908 119.070 0.206 0.000 2.387 726 H HA -0.116 4.431 4.556 -0.015 0.000 0.299 726 H C 2.001 177.322 175.328 -0.012 0.000 1.099 726 H CA 1.352 57.501 56.048 0.168 0.000 1.315 726 H CB -0.183 29.688 29.762 0.183 0.000 1.380 726 H HN 0.506 nan 8.280 nan 0.000 0.513 727 E N 0.715 120.975 120.200 0.099 0.000 2.107 727 E HA -0.086 4.255 4.350 -0.015 0.000 0.191 727 E C 2.347 178.897 176.600 -0.083 0.000 0.982 727 E CA 0.542 56.942 56.400 -0.000 0.000 0.809 727 E CB 0.335 30.029 29.700 -0.010 0.000 0.756 727 E HN 0.118 nan 8.360 nan 0.000 0.459 728 V N 0.755 120.618 119.914 -0.085 0.000 2.237 728 V HA -0.257 3.854 4.120 -0.015 0.000 0.245 728 V C 2.508 178.466 176.094 -0.228 0.000 1.046 728 V CA 1.521 63.759 62.300 -0.104 0.000 1.007 728 V CB -0.495 31.325 31.823 -0.005 0.000 0.638 728 V HN 0.161 nan 8.190 nan 0.000 0.445 729 V N -0.156 119.554 119.914 -0.341 0.000 2.392 729 V HA -0.310 3.801 4.120 -0.015 0.000 0.249 729 V C 2.453 178.314 176.094 -0.389 0.000 1.059 729 V CA 2.286 64.279 62.300 -0.512 0.000 1.051 729 V CB -0.637 30.556 31.823 -1.049 0.000 0.658 729 V HN 0.668 nan 8.190 nan 0.000 0.455 730 E N 0.351 120.393 120.200 -0.263 0.000 2.049 730 E HA -0.274 4.067 4.350 -0.015 0.000 0.198 730 E C 2.142 178.595 176.600 -0.244 0.000 1.007 730 E CA 1.703 57.984 56.400 -0.199 0.000 0.809 730 E CB -0.098 29.538 29.700 -0.105 0.000 0.749 730 E HN 0.620 nan 8.360 nan 0.000 0.450 731 N N 0.543 119.071 118.700 -0.288 0.000 2.069 731 N HA -0.172 4.559 4.740 -0.015 0.000 0.191 731 N C 2.129 177.413 175.510 -0.376 0.000 1.031 731 N CA 1.095 53.904 53.050 -0.401 0.000 0.852 731 N CB -0.403 37.615 38.487 -0.782 0.000 1.018 731 N HN 0.240 nan 8.380 nan 0.000 0.423 732 L N 0.805 121.806 121.223 -0.370 0.000 2.046 732 L HA -0.096 4.235 4.340 -0.015 0.000 0.208 732 L C 2.347 179.050 176.870 -0.279 0.000 1.077 732 L CA 0.782 55.461 54.840 -0.269 0.000 0.747 732 L CB -0.438 41.469 42.059 -0.254 0.000 0.896 732 L HN 0.125 nan 8.230 nan 0.000 0.432 733 L N -0.486 120.482 121.223 -0.424 0.000 2.093 733 L HA -0.165 4.166 4.340 -0.015 0.000 0.208 733 L C 2.352 178.814 176.870 -0.680 0.000 1.085 733 L CA 0.752 55.174 54.840 -0.697 0.000 0.755 733 L CB -0.562 41.028 42.059 -0.782 0.000 0.904 733 L HN 0.332 nan 8.230 nan 0.000 0.435 734 N N -0.244 118.248 118.700 -0.347 0.000 2.043 734 N HA -0.263 4.468 4.740 -0.015 0.000 0.193 734 N C 1.729 177.215 175.510 -0.040 0.000 1.037 734 N CA 1.507 54.467 53.050 -0.149 0.000 0.851 734 N CB -0.501 37.941 38.487 -0.075 0.000 1.027 734 N HN 0.279 nan 8.380 nan 0.000 0.422 735 Y N 0.755 120.978 120.300 -0.129 0.000 2.242 735 Y HA -0.143 4.398 4.550 -0.016 0.000 0.291 735 Y C 2.674 178.600 175.900 0.043 0.000 1.137 735 Y CA 0.884 58.965 58.100 -0.031 0.000 1.181 735 Y CB -0.650 37.787 38.460 -0.038 0.000 0.989 735 Y HN 0.189 nan 8.280 nan 0.000 0.527 736 C N -0.121 119.205 119.300 0.043 0.000 2.413 736 C HA -0.214 4.237 4.460 -0.015 0.000 0.277 736 C C 2.642 177.768 174.990 0.227 0.000 1.228 736 C CA 1.331 60.435 59.018 0.143 0.000 1.731 736 C CB -1.820 25.978 27.740 0.096 0.000 2.042 736 C HN 0.558 nan 8.230 nan 0.000 0.468 737 F N 1.027 120.996 119.950 0.031 0.000 2.134 737 F HA -0.075 4.443 4.527 -0.016 0.000 0.299 737 F C 2.626 178.438 175.800 0.019 0.000 1.097 737 F CA 1.714 59.713 58.000 -0.003 0.000 1.264 737 F CB -1.617 37.367 39.000 -0.027 0.000 1.001 737 F HN 0.434 nan 8.300 nan 0.000 0.479 738 Q N -0.156 119.731 119.800 0.146 0.000 2.084 738 Q HA -0.162 4.169 4.340 -0.015 0.000 0.202 738 Q C 1.986 177.961 176.000 -0.041 0.000 0.978 738 Q CA 2.246 58.063 55.803 0.024 0.000 0.844 738 Q CB -0.071 28.637 28.738 -0.049 0.000 0.898 738 Q HN 0.358 nan 8.270 nan 0.000 0.426 739 T N 0.434 114.914 114.554 -0.124 0.000 2.737 739 T HA -0.143 4.198 4.350 -0.015 0.000 0.265 739 T C 1.306 176.074 174.700 0.115 0.000 1.038 739 T CA 1.171 63.233 62.100 -0.065 0.000 1.144 739 T CB -0.484 68.329 68.868 -0.091 0.000 0.866 739 T HN 0.350 nan 8.240 nan 0.000 0.434 740 F N 1.655 121.587 119.950 -0.029 0.000 2.126 740 F HA -0.042 4.477 4.527 -0.014 0.000 0.299 740 F C 1.722 177.423 175.800 -0.164 0.000 1.096 740 F CA 1.269 59.087 58.000 -0.303 0.000 1.255 740 F CB -0.311 38.342 39.000 -0.580 0.000 0.997 740 F HN 0.048 nan 8.300 nan 0.000 0.479 741 L N -0.580 120.658 121.223 0.025 0.000 2.509 741 L HA 0.008 4.339 4.340 -0.015 0.000 0.222 741 L C 0.372 177.197 176.870 -0.076 0.000 1.123 741 L CA 0.012 54.827 54.840 -0.042 0.000 0.856 741 L CB -0.532 41.567 42.059 0.066 0.000 0.985 741 L HN -0.025 nan 8.230 nan 0.000 0.456 742 D N 1.257 121.624 120.400 -0.055 0.000 2.383 742 D HA 0.094 4.725 4.640 -0.015 0.000 0.252 742 D C 0.989 177.263 176.300 -0.042 0.000 1.166 742 D CA 0.451 54.431 54.000 -0.034 0.000 0.879 742 D CB 1.582 42.372 40.800 -0.016 0.000 1.164 742 D HN 0.042 nan 8.370 nan 0.000 0.462 743 K N 2.353 122.736 120.400 -0.028 0.000 1.965 743 K HA -0.092 4.219 4.320 -0.015 0.000 0.214 743 K C 1.481 178.084 176.600 0.004 0.000 1.046 743 K CA 1.787 58.061 56.287 -0.022 0.000 0.944 743 K CB -1.573 30.919 32.500 -0.014 0.000 0.726 743 K HN 0.672 nan 8.250 nan 0.000 0.441 744 T N -1.321 113.244 114.554 0.019 0.000 4.309 744 T HA 0.494 4.835 4.350 -0.015 0.000 0.242 744 T C 0.727 175.464 174.700 0.062 0.000 1.142 744 T CA -0.044 62.080 62.100 0.040 0.000 1.042 744 T CB -0.100 68.790 68.868 0.037 0.000 1.366 744 T HN 0.352 nan 8.240 nan 0.000 0.942 745 M N 0.271 119.915 119.600 0.072 0.000 2.139 745 M HA 0.248 4.719 4.480 -0.015 0.000 0.343 745 M C 1.746 178.138 176.300 0.152 0.000 0.886 745 M CA 0.611 55.972 55.300 0.101 0.000 1.134 745 M CB 0.214 32.848 32.600 0.056 0.000 2.064 745 M HN 0.700 nan 8.290 nan 0.000 0.699 746 S N 1.864 117.650 115.700 0.144 0.000 3.402 746 S HA -0.190 4.271 4.470 -0.015 0.000 0.329 746 S C 0.271 174.948 174.600 0.128 0.000 1.194 746 S CA 0.814 59.153 58.200 0.230 0.000 0.951 746 S CB -2.416 61.024 63.200 0.400 0.000 0.975 746 S HN 0.526 nan 8.310 nan 0.000 0.574 747 I N 1.745 122.262 120.570 -0.089 0.000 2.325 747 I HA 0.226 4.387 4.170 -0.015 0.000 0.291 747 I C 0.715 176.704 176.117 -0.214 0.000 1.019 747 I CA -0.479 60.586 61.300 -0.392 0.000 1.302 747 I CB 1.219 38.994 38.000 -0.375 0.000 1.401 747 I HN 0.333 nan 8.210 nan 0.000 0.485 748 E N 5.440 125.443 120.200 -0.327 0.000 2.366 748 E HA 0.385 4.726 4.350 -0.015 0.000 0.266 748 E C -1.311 175.157 176.600 -0.220 0.000 1.051 748 E CA -0.133 56.194 56.400 -0.123 0.000 0.884 748 E CB 1.078 30.720 29.700 -0.096 0.000 1.006 748 E HN 0.277 nan 8.360 nan 0.000 0.417 749 F N 2.062 122.010 119.950 -0.004 0.000 2.540 749 F HA 0.319 4.838 4.527 -0.015 0.000 0.317 749 F C -1.911 173.918 175.800 0.047 0.000 1.104 749 F CA -2.303 55.733 58.000 0.059 0.000 0.913 749 F CB 1.393 40.509 39.000 0.194 0.000 1.170 749 F HN 0.283 nan 8.300 nan 0.000 0.450 750 P HA 0.148 nan 4.420 nan 0.000 0.274 750 P C 0.222 177.596 177.300 0.122 0.000 1.237 750 P CA -0.163 63.006 63.100 0.114 0.000 0.793 750 P CB 1.150 32.891 31.700 0.068 0.000 0.977 751 E N 0.103 120.351 120.200 0.079 0.000 2.085 751 E HA -0.206 4.135 4.350 -0.015 0.000 0.194 751 E C 1.699 178.310 176.600 0.018 0.000 0.994 751 E CA 1.244 57.678 56.400 0.057 0.000 0.801 751 E CB -0.280 29.444 29.700 0.041 0.000 0.743 751 E HN 0.333 nan 8.360 nan 0.000 0.453 752 M N 0.836 120.439 119.600 0.005 0.000 2.089 752 M HA -0.204 4.267 4.480 -0.015 0.000 0.257 752 M C 1.916 178.146 176.300 -0.117 0.000 1.071 752 M CA 1.603 56.880 55.300 -0.038 0.000 1.096 752 M CB -0.215 32.372 32.600 -0.022 0.000 1.330 752 M HN 0.048 nan 8.290 nan 0.000 0.403 753 L N -1.260 119.898 121.223 -0.108 0.000 2.131 753 L HA -0.003 4.328 4.340 -0.015 0.000 0.206 753 L C 2.461 179.203 176.870 -0.213 0.000 1.087 753 L CA 0.760 55.457 54.840 -0.239 0.000 0.767 753 L CB -0.969 41.040 42.059 -0.083 0.000 0.917 753 L HN 0.401 nan 8.230 nan 0.000 0.441 754 A N 0.459 123.247 122.820 -0.054 0.000 1.933 754 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 754 A C 2.381 179.874 177.584 -0.152 0.000 1.175 754 A CA 1.917 53.922 52.037 -0.055 0.000 0.628 754 A CB -0.689 18.431 19.000 0.200 0.000 0.814 754 A HN 0.440 nan 8.150 nan 0.000 0.444 755 E N 0.280 120.415 120.200 -0.107 0.000 2.072 755 E HA -0.111 4.230 4.350 -0.015 0.000 0.191 755 E C 1.818 178.322 176.600 -0.159 0.000 0.985 755 E CA 1.405 57.743 56.400 -0.102 0.000 0.801 755 E CB -0.844 28.819 29.700 -0.062 0.000 0.750 755 E HN 0.727 nan 8.360 nan 0.000 0.452 756 I N -0.012 120.428 120.570 -0.215 0.000 2.202 756 I HA -0.131 4.030 4.170 -0.015 0.000 0.242 756 I C 2.733 178.713 176.117 -0.228 0.000 1.091 756 I CA 1.149 62.313 61.300 -0.225 0.000 1.368 756 I CB -0.257 37.510 38.000 -0.389 0.000 1.058 756 I HN 0.196 nan 8.210 nan 0.000 0.410 757 I N 0.663 121.023 120.570 -0.349 0.000 2.264 757 I HA -0.275 3.886 4.170 -0.015 0.000 0.248 757 I C 2.496 178.226 176.117 -0.646 0.000 1.111 757 I CA 1.614 62.624 61.300 -0.483 0.000 1.382 757 I CB -0.551 36.943 38.000 -0.843 0.000 1.060 757 I HN 0.270 nan 8.210 nan 0.000 0.418 758 T N -0.267 113.979 114.554 -0.513 0.000 2.857 758 T HA -0.165 4.176 4.350 -0.015 0.000 0.266 758 T C 1.630 176.191 174.700 -0.232 0.000 1.048 758 T CA 1.529 63.433 62.100 -0.326 0.000 1.139 758 T CB -0.434 68.338 68.868 -0.160 0.000 0.874 758 T HN 0.310 nan 8.240 nan 0.000 0.455 759 N N 0.197 118.788 118.700 -0.183 0.000 2.550 759 N HA -0.044 4.687 4.740 -0.015 0.000 0.186 759 N C 1.851 177.303 175.510 -0.097 0.000 1.110 759 N CA 0.551 53.537 53.050 -0.105 0.000 0.912 759 N CB 0.153 38.604 38.487 -0.060 0.000 0.968 759 N HN 0.192 nan 8.380 nan 0.000 0.448 760 Q N -0.604 119.096 119.800 -0.166 0.000 2.422 760 Q HA 0.210 4.541 4.340 -0.015 0.000 0.255 760 Q C 1.870 177.722 176.000 -0.248 0.000 0.864 760 Q CA -0.015 55.703 55.803 -0.141 0.000 0.968 760 Q CB 0.265 29.008 28.738 0.007 0.000 1.130 760 Q HN 0.405 nan 8.270 nan 0.000 0.556 761 I N 2.086 122.365 120.570 -0.485 0.000 2.194 761 I HA -0.263 3.898 4.170 -0.015 0.000 0.246 761 I C -0.707 175.271 176.117 -0.231 0.000 1.093 761 I CA 1.547 62.529 61.300 -0.529 0.000 1.355 761 I CB -1.173 36.447 38.000 -0.634 0.000 1.046 761 I HN 0.147 nan 8.210 nan 0.000 0.413 762 P HA -0.156 nan 4.420 nan 0.000 0.215 762 P C 1.439 178.699 177.300 -0.067 0.000 1.157 762 P CA 1.456 64.499 63.100 -0.095 0.000 0.863 762 P CB -0.015 31.639 31.700 -0.077 0.000 0.787 763 K N -1.369 118.988 120.400 -0.071 0.000 2.032 763 K HA -0.218 4.093 4.320 -0.015 0.000 0.209 763 K C 2.640 179.210 176.600 -0.050 0.000 1.048 763 K CA 2.106 58.364 56.287 -0.049 0.000 0.927 763 K CB -1.038 31.428 32.500 -0.057 0.000 0.712 763 K HN 0.227 nan 8.250 nan 0.000 0.441 764 Y N -0.140 120.128 120.300 -0.054 0.000 2.314 764 Y HA 0.076 4.617 4.550 -0.015 0.000 0.293 764 Y C 2.326 178.233 175.900 0.012 0.000 1.129 764 Y CA 1.305 59.402 58.100 -0.006 0.000 1.201 764 Y CB -0.956 37.555 38.460 0.085 0.000 0.999 764 Y HN 0.305 nan 8.280 nan 0.000 0.541 765 S N 0.147 115.845 115.700 -0.004 0.000 2.602 765 S HA 0.407 4.868 4.470 -0.015 0.000 0.246 765 S C 1.078 175.673 174.600 -0.008 0.000 1.009 765 S CA 0.610 58.810 58.200 -0.000 0.000 1.052 765 S CB -1.350 61.846 63.200 -0.008 0.000 0.778 765 S HN 0.979 nan 8.310 nan 0.000 0.455 766 N N -0.441 118.254 118.700 -0.007 0.000 2.297 766 N HA 0.454 5.185 4.740 -0.015 0.000 0.247 766 N C 1.194 176.704 175.510 0.001 0.000 1.138 766 N CA 0.590 53.637 53.050 -0.005 0.000 0.813 766 N CB -0.031 38.451 38.487 -0.009 0.000 1.496 766 N HN 1.343 nan 8.380 nan 0.000 0.480 767 G N -1.744 107.058 108.800 0.003 0.000 2.141 767 G HA2 0.122 4.074 3.960 -0.015 0.000 0.164 767 G HA3 0.122 4.074 3.960 -0.015 0.000 0.164 767 G C 0.640 175.551 174.900 0.020 0.000 1.009 767 G CA 1.139 46.244 45.100 0.009 0.000 0.677 767 G HN 1.393 nan 8.290 nan 0.000 0.508 768 N N -0.187 118.532 118.700 0.031 0.000 2.521 768 N HA 0.493 5.224 4.740 -0.015 0.000 0.188 768 N C 0.962 176.547 175.510 0.124 0.000 1.146 768 N CA 1.013 54.099 53.050 0.061 0.000 0.893 768 N CB -0.017 38.510 38.487 0.068 0.000 0.975 768 N HN 0.653 nan 8.380 nan 0.000 0.451 769 I N 0.329 120.967 120.570 0.114 0.000 2.428 769 I HA 0.197 4.358 4.170 -0.015 0.000 0.289 769 I C 0.258 176.442 176.117 0.112 0.000 1.019 769 I CA -0.475 60.950 61.300 0.209 0.000 1.351 769 I CB 1.694 39.740 38.000 0.075 0.000 1.412 769 I HN 0.124 nan 8.210 nan 0.000 0.513 770 K N 6.700 127.164 120.400 0.107 0.000 2.394 770 K HA 0.370 4.682 4.320 -0.015 0.000 0.260 770 K C -0.902 175.683 176.600 -0.025 0.000 0.967 770 K CA -0.772 55.520 56.287 0.010 0.000 0.855 770 K CB 1.041 33.528 32.500 -0.021 0.000 1.101 770 K HN 0.460 nan 8.250 nan 0.000 0.433 771 K N 4.662 124.991 120.400 -0.118 0.000 2.284 771 K HA 0.236 4.547 4.320 -0.015 0.000 0.287 771 K C -0.284 176.165 176.600 -0.250 0.000 1.081 771 K CA -0.262 55.833 56.287 -0.319 0.000 0.910 771 K CB 0.686 32.786 32.500 -0.665 0.000 1.088 771 K HN 0.413 nan 8.250 nan 0.000 0.478 772 L N 5.735 126.890 121.223 -0.113 0.000 2.369 772 L HA 0.210 4.541 4.340 -0.015 0.000 0.279 772 L C -0.239 176.587 176.870 -0.075 0.000 1.108 772 L CA -0.236 54.552 54.840 -0.087 0.000 0.852 772 L CB -0.012 42.010 42.059 -0.062 0.000 1.169 772 L HN 0.407 nan 8.230 nan 0.000 0.452 773 L N 2.908 124.062 121.223 -0.114 0.000 2.334 773 L HA 0.331 4.662 4.340 -0.015 0.000 0.276 773 L C 0.358 177.121 176.870 -0.179 0.000 1.014 773 L CA -0.497 54.319 54.840 -0.040 0.000 0.815 773 L CB 1.778 43.855 42.059 0.030 0.000 1.268 773 L HN 0.438 nan 8.230 nan 0.000 0.428 774 F N 0.035 119.940 119.950 -0.075 0.000 2.512 774 F HA 0.066 4.584 4.527 -0.015 0.000 0.296 774 F C 0.870 176.302 175.800 -0.612 0.000 1.110 774 F CA 0.430 58.237 58.000 -0.321 0.000 1.446 774 F CB 0.158 38.915 39.000 -0.405 0.000 1.092 774 F HN 0.373 nan 8.300 nan 0.000 0.554 775 H N -0.304 118.868 119.070 0.171 0.000 2.856 775 H HA 0.308 4.855 4.556 -0.015 0.000 0.355 775 H C -0.461 174.919 175.328 0.087 0.000 1.079 775 H CA -0.816 55.302 56.048 0.118 0.000 1.240 775 H CB 1.339 31.137 29.762 0.059 0.000 1.701 775 H HN -0.093 nan 8.280 nan 0.000 0.527 776 Q N 0.000 119.903 119.800 0.171 0.000 2.315 776 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 776 Q CA 0.000 55.866 55.803 0.106 0.000 1.022 776 Q CB 0.000 28.780 28.738 0.069 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481