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 1zyc_1_B DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEXKLSTIL DATA SEQUENCE SEVMLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNX XXXXXXXXXK STLFIQMEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLAKNVX XXXXXXXXXX XXXXXXXXXX XXXXGTAMYV DATA SEQUENCE ATEVLDGTGH YNEKIDMYSL GIIFFEMIYP FSTGMERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKM KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVK 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.595 174.600 -0.009 0.000 1.055 592 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 592 S CB 0.000 63.208 63.200 0.013 0.000 0.593 593 L N 3.118 124.349 121.223 0.015 0.000 2.400 593 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 593 L C 1.514 178.370 176.870 -0.023 0.000 1.061 593 L CA -0.042 54.807 54.840 0.016 0.000 0.799 593 L CB 0.698 42.809 42.059 0.086 0.000 1.240 593 L HN 0.439 nan 8.230 nan 0.000 0.461 594 R N 0.522 120.959 120.500 -0.104 0.000 2.136 594 R HA -0.299 4.041 4.340 -0.000 0.000 0.242 594 R C 1.824 178.092 176.300 -0.053 0.000 1.131 594 R CA 2.467 58.421 56.100 -0.243 0.000 0.937 594 R CB -0.645 29.210 30.300 -0.741 0.000 0.863 594 R HN 0.652 nan 8.270 nan 0.000 0.435 595 Y N 0.431 120.706 120.300 -0.042 0.000 2.097 595 Y HA -0.192 4.357 4.550 -0.000 0.000 0.282 595 Y C 2.154 178.135 175.900 0.136 0.000 1.152 595 Y CA 1.565 59.722 58.100 0.094 0.000 1.136 595 Y CB -0.832 37.429 38.460 -0.333 0.000 0.975 595 Y HN 0.273 nan 8.280 nan 0.000 0.498 596 A N -0.984 121.839 122.820 0.005 0.000 1.933 596 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 596 A C 2.409 179.930 177.584 -0.105 0.000 1.175 596 A CA 1.952 53.940 52.037 -0.082 0.000 0.628 596 A CB -1.056 17.952 19.000 0.012 0.000 0.814 596 A HN 0.507 nan 8.150 nan 0.000 0.444 597 S N 0.585 116.234 115.700 -0.085 0.000 2.343 597 S HA -0.116 4.354 4.470 -0.000 0.000 0.212 597 S C 1.393 175.885 174.600 -0.180 0.000 1.033 597 S CA 1.328 59.456 58.200 -0.120 0.000 1.004 597 S CB -0.458 62.665 63.200 -0.129 0.000 0.977 597 S HN 0.720 nan 8.310 nan 0.000 0.427 598 D N 0.135 120.383 120.400 -0.253 0.000 2.349 598 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 598 D C -0.245 175.649 176.300 -0.677 0.000 1.029 598 D CA 0.424 54.145 54.000 -0.465 0.000 0.879 598 D CB -0.048 40.380 40.800 -0.620 0.000 0.906 598 D HN 0.277 nan 8.370 nan 0.000 0.528 599 F N 0.517 120.335 119.950 -0.220 0.000 2.538 599 F HA 0.313 4.839 4.527 -0.000 0.000 0.325 599 F C 0.460 176.085 175.800 -0.292 0.000 1.066 599 F CA -1.080 56.773 58.000 -0.245 0.000 0.946 599 F CB 2.299 41.122 39.000 -0.295 0.000 1.199 599 F HN -0.362 nan 8.300 nan 0.000 0.473 600 E N 2.113 122.367 120.200 0.090 0.000 2.402 600 E HA 0.151 4.500 4.350 -0.000 0.000 0.244 600 E C -1.108 175.536 176.600 0.073 0.000 0.945 600 E CA -0.448 55.970 56.400 0.030 0.000 0.774 600 E CB 0.838 30.563 29.700 0.041 0.000 1.296 600 E HN 0.643 nan 8.360 nan 0.000 0.414 601 E N 4.194 124.424 120.200 0.050 0.000 2.493 601 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 601 E C 0.891 177.509 176.600 0.029 0.000 0.999 601 E CA 0.079 56.533 56.400 0.090 0.000 0.934 601 E CB 0.572 30.352 29.700 0.133 0.000 0.940 601 E HN 0.556 nan 8.360 nan 0.000 0.473 602 I N 2.234 122.789 120.570 -0.024 0.000 3.039 602 I HA 0.227 4.397 4.170 -0.000 0.000 0.270 602 I C 0.611 176.688 176.117 -0.066 0.000 1.150 602 I CA 0.475 61.729 61.300 -0.077 0.000 1.448 602 I CB -0.491 37.376 38.000 -0.222 0.000 1.197 602 I HN 0.396 nan 8.210 nan 0.000 0.450 603 A N 0.712 123.490 122.820 -0.070 0.000 2.532 603 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 603 A C -0.737 176.837 177.584 -0.017 0.000 1.058 603 A CA -0.415 51.599 52.037 -0.040 0.000 0.729 603 A CB 1.036 20.004 19.000 -0.053 0.000 1.285 603 A HN -0.150 nan 8.150 nan 0.000 0.396 604 V N 2.715 122.631 119.914 0.002 0.000 2.673 604 V HA 0.044 4.164 4.120 -0.000 0.000 0.303 604 V C 0.790 176.893 176.094 0.014 0.000 1.046 604 V CA 0.488 62.793 62.300 0.009 0.000 1.126 604 V CB 0.895 32.723 31.823 0.009 0.000 0.934 604 V HN 0.823 nan 8.190 nan 0.000 0.487 605 L N 3.175 124.410 121.223 0.020 0.000 2.701 605 L HA 0.569 4.908 4.340 -0.000 0.000 0.238 605 L C 0.807 177.698 176.870 0.034 0.000 1.106 605 L CA 0.953 55.818 54.840 0.042 0.000 0.898 605 L CB 0.312 42.414 42.059 0.072 0.000 1.188 605 L HN 0.887 nan 8.230 nan 0.000 0.508 606 G N -0.639 108.169 108.800 0.013 0.000 2.476 606 G HA2 0.392 4.352 3.960 -0.000 0.000 0.309 606 G HA3 0.392 4.352 3.960 -0.000 0.000 0.309 606 G C -1.171 173.720 174.900 -0.016 0.000 1.575 606 G CA -0.637 44.463 45.100 -0.000 0.000 0.913 606 G HN -0.198 nan 8.290 nan 0.000 0.623 607 Q N -0.285 119.500 119.800 -0.026 0.000 2.199 607 Q HA 0.891 5.231 4.340 -0.000 0.000 0.205 607 Q C 0.489 176.456 176.000 -0.054 0.000 1.001 607 Q CA 0.062 55.845 55.803 -0.033 0.000 1.019 607 Q CB 1.993 30.713 28.738 -0.029 0.000 1.132 607 Q HN 1.746 nan 8.270 nan 0.000 0.530 608 G N -1.598 107.166 108.800 -0.061 0.000 2.336 608 G HA2 0.292 4.252 3.960 -0.000 0.000 0.300 608 G HA3 0.292 4.252 3.960 -0.000 0.000 0.300 608 G C -0.012 174.830 174.900 -0.097 0.000 1.375 608 G CA -0.097 44.937 45.100 -0.110 0.000 0.885 608 G HN 0.479 nan 8.290 nan 0.000 0.599 609 A N -0.374 122.330 122.820 -0.193 0.000 1.873 609 A HA 0.156 4.475 4.320 -0.000 0.000 0.218 609 A C 1.162 178.857 177.584 0.184 0.000 1.193 609 A CA 1.375 53.359 52.037 -0.088 0.000 0.629 609 A CB -0.688 18.135 19.000 -0.294 0.000 0.826 609 A HN 0.817 nan 8.150 nan 0.000 0.447 610 F N 0.606 120.535 119.950 -0.035 0.000 2.462 610 F HA 0.421 4.948 4.527 -0.000 0.000 0.354 610 F C 1.751 177.516 175.800 -0.059 0.000 1.192 610 F CA -0.369 57.608 58.000 -0.039 0.000 1.173 610 F CB -0.298 38.669 39.000 -0.055 0.000 1.402 610 F HN 0.560 nan 8.300 nan 0.000 0.595 611 G N 4.067 112.935 108.800 0.114 0.000 2.684 611 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.332 611 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.332 611 G C -0.450 174.436 174.900 -0.022 0.000 1.306 611 G CA 0.820 45.917 45.100 -0.004 0.000 1.002 611 G HN 0.818 nan 8.290 nan 0.000 0.545 612 Q N -2.571 117.191 119.800 -0.062 0.000 2.503 612 Q HA 0.608 4.947 4.340 -0.000 0.000 0.268 612 Q C -1.354 174.601 176.000 -0.074 0.000 0.982 612 Q CA -1.094 54.676 55.803 -0.054 0.000 0.907 612 Q CB 1.561 30.272 28.738 -0.045 0.000 1.467 612 Q HN 0.848 nan 8.270 nan 0.000 0.394 613 V N 1.924 121.812 119.914 -0.043 0.000 2.539 613 V HA 0.757 4.877 4.120 -0.000 0.000 0.292 613 V C 0.125 176.207 176.094 -0.021 0.000 1.045 613 V CA -0.248 62.029 62.300 -0.040 0.000 0.945 613 V CB 1.310 33.133 31.823 -0.001 0.000 0.993 613 V HN 0.729 nan 8.190 nan 0.000 0.464 614 V N 1.745 121.646 119.914 -0.022 0.000 3.114 614 V HA 0.670 4.789 4.120 -0.000 0.000 0.308 614 V C -0.668 175.426 176.094 0.000 0.000 1.168 614 V CA -1.172 61.129 62.300 0.001 0.000 1.015 614 V CB 1.938 33.774 31.823 0.021 0.000 1.050 614 V HN 0.848 nan 8.190 nan 0.000 0.433 615 K N 1.974 122.353 120.400 -0.035 0.000 2.154 615 K HA 0.848 5.167 4.320 -0.000 0.000 0.264 615 K C -0.399 176.144 176.600 -0.095 0.000 1.008 615 K CA 0.251 56.450 56.287 -0.147 0.000 0.937 615 K CB 1.434 33.747 32.500 -0.313 0.000 1.002 615 K HN 1.603 nan 8.250 nan 0.000 0.469 616 A N 2.807 125.579 122.820 -0.079 0.000 2.566 616 A HA 0.405 4.725 4.320 -0.000 0.000 0.297 616 A C -1.638 176.098 177.584 0.255 0.000 1.059 616 A CA -0.867 51.237 52.037 0.113 0.000 0.691 616 A CB 1.427 20.584 19.000 0.261 0.000 1.282 616 A HN 0.782 nan 8.150 nan 0.000 0.401 617 R N 1.571 122.249 120.500 0.298 0.000 2.229 617 R HA 0.424 4.763 4.340 -0.000 0.000 0.328 617 R C -0.352 176.167 176.300 0.366 0.000 1.009 617 R CA -0.108 56.262 56.100 0.450 0.000 0.864 617 R CB 0.374 30.908 30.300 0.390 0.000 1.085 617 R HN 0.752 nan 8.270 nan 0.000 0.453 618 N N 3.387 122.307 118.700 0.368 0.000 2.497 618 N HA 0.184 4.923 4.740 -0.000 0.000 0.271 618 N C 0.583 176.031 175.510 -0.104 0.000 1.142 618 N CA 0.479 53.506 53.050 -0.038 0.000 0.965 618 N CB 1.548 40.036 38.487 0.003 0.000 1.077 618 N HN 0.691 nan 8.380 nan 0.000 0.462 619 A N 4.184 126.851 122.820 -0.255 0.000 1.845 619 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 619 A C 1.970 179.469 177.584 -0.143 0.000 1.195 619 A CA 1.257 53.193 52.037 -0.169 0.000 0.616 619 A CB -1.018 17.860 19.000 -0.202 0.000 0.832 619 A HN 0.773 nan 8.150 nan 0.000 0.443 620 L N -0.218 120.890 121.223 -0.192 0.000 2.189 620 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 620 L C 1.018 177.835 176.870 -0.088 0.000 1.097 620 L CA 1.636 56.390 54.840 -0.142 0.000 0.764 620 L CB -0.608 41.345 42.059 -0.177 0.000 0.900 620 L HN 0.693 nan 8.230 nan 0.000 0.436 621 D N -3.621 116.744 120.400 -0.059 0.000 2.636 621 D HA 0.070 4.710 4.640 -0.000 0.000 0.270 621 D C 0.694 176.982 176.300 -0.019 0.000 1.430 621 D CA 0.053 54.039 54.000 -0.023 0.000 0.796 621 D CB 0.338 41.143 40.800 0.009 0.000 1.117 621 D HN -0.079 nan 8.370 nan 0.000 0.480 622 S N -0.566 115.116 115.700 -0.031 0.000 3.002 622 S HA -0.289 4.181 4.470 -0.000 0.000 0.289 622 S C 0.688 175.225 174.600 -0.105 0.000 1.309 622 S CA 0.952 59.117 58.200 -0.060 0.000 1.195 622 S CB -1.064 62.087 63.200 -0.082 0.000 1.433 622 S HN 0.557 nan 8.310 nan 0.000 0.711 623 R N -0.456 120.029 120.500 -0.025 0.000 2.528 623 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 623 R C -0.006 176.318 176.300 0.040 0.000 1.056 623 R CA -0.251 55.790 56.100 -0.098 0.000 1.117 623 R CB 0.512 30.734 30.300 -0.131 0.000 1.085 623 R HN 0.351 nan 8.270 nan 0.000 0.530 624 Y N 0.730 120.942 120.300 -0.147 0.000 2.376 624 Y HA 0.295 4.845 4.550 -0.000 0.000 0.325 624 Y C -0.370 175.372 175.900 -0.264 0.000 1.199 624 Y CA -0.701 57.331 58.100 -0.114 0.000 1.206 624 Y CB 1.273 39.599 38.460 -0.223 0.000 1.229 624 Y HN 0.426 nan 8.280 nan 0.000 0.480 625 Y N -0.392 120.044 120.300 0.227 0.000 2.597 625 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 625 Y C -0.726 175.244 175.900 0.116 0.000 1.097 625 Y CA -1.422 56.816 58.100 0.231 0.000 1.037 625 Y CB 1.847 40.466 38.460 0.265 0.000 1.305 625 Y HN 0.527 nan 8.280 nan 0.000 0.463 626 A N 2.518 125.529 122.820 0.318 0.000 2.412 626 A HA 0.657 4.977 4.320 -0.000 0.000 0.334 626 A C -1.286 176.333 177.584 0.058 0.000 1.419 626 A CA -0.406 51.732 52.037 0.168 0.000 0.930 626 A CB -0.739 18.373 19.000 0.186 0.000 1.149 626 A HN 0.507 nan 8.150 nan 0.000 0.515 627 I N 2.110 122.672 120.570 -0.014 0.000 2.352 627 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 627 I C 0.613 176.634 176.117 -0.161 0.000 1.036 627 I CA 0.193 61.411 61.300 -0.137 0.000 1.336 627 I CB 1.122 38.967 38.000 -0.258 0.000 1.407 627 I HN 0.584 nan 8.210 nan 0.000 0.497 628 K N 7.518 127.804 120.400 -0.190 0.000 2.183 628 K HA 0.483 4.802 4.320 -0.000 0.000 0.274 628 K C -0.677 175.732 176.600 -0.318 0.000 1.009 628 K CA -0.708 55.467 56.287 -0.187 0.000 0.888 628 K CB 0.686 33.110 32.500 -0.127 0.000 1.078 628 K HN 0.629 nan 8.250 nan 0.000 0.459 629 K N 5.148 125.329 120.400 -0.364 0.000 2.450 629 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 629 K C -0.756 175.610 176.600 -0.390 0.000 0.953 629 K CA -0.663 55.258 56.287 -0.609 0.000 0.844 629 K CB 1.210 33.216 32.500 -0.824 0.000 1.103 629 K HN 0.398 nan 8.250 nan 0.000 0.429 630 I N 2.877 123.229 120.570 -0.363 0.000 2.437 630 I HA 0.302 4.471 4.170 -0.000 0.000 0.298 630 I C 0.959 176.959 176.117 -0.197 0.000 0.984 630 I CA -0.929 60.256 61.300 -0.193 0.000 1.214 630 I CB 1.530 39.446 38.000 -0.140 0.000 1.365 630 I HN 0.619 nan 8.210 nan 0.000 0.469 631 R N 1.916 122.359 120.500 -0.094 0.000 2.509 631 R HA 0.044 4.384 4.340 -0.000 0.000 0.297 631 R C 0.632 176.903 176.300 -0.047 0.000 0.951 631 R CA -0.102 55.949 56.100 -0.083 0.000 1.103 631 R CB -0.141 30.121 30.300 -0.064 0.000 1.283 631 R HN 0.574 nan 8.270 nan 0.000 0.534 632 H N 2.304 121.311 119.070 -0.104 0.000 3.761 632 H HA 0.021 4.577 4.556 -0.000 0.000 0.261 632 H C 0.371 175.629 175.328 -0.116 0.000 1.143 632 H CA 0.544 56.520 56.048 -0.120 0.000 1.239 632 H CB -0.314 29.300 29.762 -0.247 0.000 1.344 632 H HN 0.137 nan 8.280 nan 0.000 0.733 633 T N -2.649 111.754 114.554 -0.252 0.000 2.604 633 T HA 0.673 5.023 4.350 -0.000 0.000 0.267 633 T C -0.585 174.024 174.700 -0.151 0.000 0.923 633 T CA -0.514 61.457 62.100 -0.214 0.000 1.077 633 T CB 2.649 71.441 68.868 -0.127 0.000 1.392 633 T HN 0.449 nan 8.240 nan 0.000 0.531 637 L N 2.619 123.831 121.223 -0.018 0.000 2.089 637 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 637 L C 1.180 178.039 176.870 -0.018 0.000 1.079 637 L CA 1.965 56.791 54.840 -0.023 0.000 0.758 637 L CB -0.401 41.638 42.059 -0.032 0.000 0.891 637 L HN 0.073 nan 8.230 nan 0.000 0.433 638 S N -1.605 114.086 115.700 -0.015 0.000 2.988 638 S HA -0.060 4.409 4.470 -0.000 0.000 0.237 638 S C 1.270 175.863 174.600 -0.012 0.000 0.989 638 S CA 0.840 59.033 58.200 -0.011 0.000 1.054 638 S CB -0.905 62.289 63.200 -0.010 0.000 0.818 638 S HN 0.804 nan 8.310 nan 0.000 0.526 639 T N -1.848 112.697 114.554 -0.015 0.000 3.417 639 T HA 0.143 4.493 4.350 -0.000 0.000 0.279 639 T C 1.468 176.155 174.700 -0.022 0.000 0.918 639 T CA 0.036 62.125 62.100 -0.018 0.000 1.005 639 T CB -0.798 68.059 68.868 -0.018 0.000 1.212 639 T HN 0.382 nan 8.240 nan 0.000 0.510 640 I N 0.742 121.295 120.570 -0.028 0.000 3.111 640 I HA 0.289 4.458 4.170 -0.000 0.000 0.272 640 I C 2.136 178.238 176.117 -0.025 0.000 1.268 640 I CA 0.410 61.690 61.300 -0.034 0.000 1.467 640 I CB -0.597 37.370 38.000 -0.055 0.000 1.087 640 I HN 0.148 nan 8.210 nan 0.000 0.467 641 L N 0.660 121.872 121.223 -0.018 0.000 2.068 641 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 641 L C 2.892 179.759 176.870 -0.006 0.000 1.076 641 L CA 1.482 56.318 54.840 -0.007 0.000 0.753 641 L CB -0.512 41.547 42.059 0.000 0.000 0.910 641 L HN 0.337 nan 8.230 nan 0.000 0.439 642 S N -0.384 115.310 115.700 -0.010 0.000 2.400 642 S HA -0.262 4.207 4.470 -0.000 0.000 0.232 642 S C 1.856 176.441 174.600 -0.026 0.000 1.025 642 S CA 1.716 59.908 58.200 -0.014 0.000 0.993 642 S CB -0.105 63.087 63.200 -0.014 0.000 0.808 642 S HN 0.411 nan 8.310 nan 0.000 0.478 643 E N -0.494 119.688 120.200 -0.030 0.000 2.230 643 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 643 E C 1.810 178.368 176.600 -0.070 0.000 0.987 643 E CA 0.700 57.072 56.400 -0.046 0.000 0.841 643 E CB 0.150 29.830 29.700 -0.034 0.000 0.783 643 E HN 0.429 nan 8.360 nan 0.000 0.481 644 V N 1.072 120.962 119.914 -0.040 0.000 2.488 644 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 644 V C 2.316 178.395 176.094 -0.026 0.000 1.046 644 V CA 0.987 63.275 62.300 -0.021 0.000 1.053 644 V CB -0.266 31.573 31.823 0.027 0.000 0.679 644 V HN 0.375 nan 8.190 nan 0.000 0.458 645 M N -0.509 119.081 119.600 -0.017 0.000 2.082 645 M HA -0.195 4.285 4.480 -0.000 0.000 0.258 645 M C 2.244 178.518 176.300 -0.044 0.000 1.069 645 M CA 1.973 57.267 55.300 -0.009 0.000 1.102 645 M CB -1.145 31.453 32.600 -0.003 0.000 1.336 645 M HN 0.279 nan 8.290 nan 0.000 0.404 646 L N -0.481 120.695 121.223 -0.077 0.000 2.083 646 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 646 L C 2.438 179.196 176.870 -0.187 0.000 1.083 646 L CA 0.822 55.595 54.840 -0.111 0.000 0.752 646 L CB -0.485 41.508 42.059 -0.110 0.000 0.899 646 L HN 0.287 nan 8.230 nan 0.000 0.433 647 L N -0.685 120.375 121.223 -0.272 0.000 2.141 647 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 647 L C 2.668 179.366 176.870 -0.287 0.000 1.094 647 L CA 0.827 55.361 54.840 -0.509 0.000 0.763 647 L CB -0.495 41.055 42.059 -0.848 0.000 0.908 647 L HN 0.227 nan 8.230 nan 0.000 0.437 648 A N -0.480 122.281 122.820 -0.098 0.000 2.172 648 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 648 A C 2.384 179.965 177.584 -0.006 0.000 1.154 648 A CA 1.501 53.544 52.037 0.011 0.000 0.701 648 A CB -0.364 18.672 19.000 0.060 0.000 0.789 648 A HN 0.508 nan 8.150 nan 0.000 0.465 649 S N -0.960 114.714 115.700 -0.044 0.000 2.503 649 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 649 S C 0.655 175.258 174.600 0.005 0.000 0.999 649 S CA -0.368 57.824 58.200 -0.015 0.000 0.914 649 S CB -0.472 62.710 63.200 -0.030 0.000 0.782 649 S HN 0.369 nan 8.310 nan 0.000 0.520 650 L N 2.384 123.588 121.223 -0.033 0.000 2.473 650 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 650 L C 0.116 177.095 176.870 0.182 0.000 1.215 650 L CA -0.269 54.620 54.840 0.082 0.000 0.823 650 L CB 0.205 42.272 42.059 0.013 0.000 1.099 650 L HN 0.329 nan 8.230 nan 0.000 0.483 651 N N 1.213 120.128 118.700 0.359 0.000 2.905 651 N HA 0.240 4.980 4.740 -0.000 0.000 0.255 651 N C -1.685 173.858 175.510 0.056 0.000 1.199 651 N CA -0.568 52.586 53.050 0.172 0.000 0.911 651 N CB 0.784 39.334 38.487 0.105 0.000 1.550 651 N HN 0.686 nan 8.380 nan 0.000 0.599 652 H N 1.704 120.697 119.070 -0.129 0.000 3.086 652 H HA 0.187 4.743 4.556 -0.000 0.000 0.353 652 H C 0.971 176.170 175.328 -0.215 0.000 1.134 652 H CA -0.444 55.379 56.048 -0.376 0.000 1.248 652 H CB 1.380 30.792 29.762 -0.584 0.000 1.878 652 H HN 0.339 nan 8.280 nan 0.000 0.527 653 Q N 3.137 122.513 119.800 -0.706 0.000 2.197 653 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 653 Q C 0.285 176.187 176.000 -0.163 0.000 0.993 653 Q CA 1.934 57.430 55.803 -0.512 0.000 0.883 653 Q CB -0.445 27.805 28.738 -0.815 0.000 0.916 653 Q HN 0.818 nan 8.270 nan 0.000 0.418 654 Y N 0.325 120.638 120.300 0.021 0.000 2.524 654 Y HA 0.380 4.930 4.550 -0.000 0.000 0.266 654 Y C 0.275 176.332 175.900 0.262 0.000 1.180 654 Y CA -0.847 57.372 58.100 0.197 0.000 1.244 654 Y CB 1.215 39.809 38.460 0.224 0.000 1.125 654 Y HN -0.161 nan 8.280 nan 0.000 0.524 655 V N 1.124 121.281 119.914 0.406 0.000 2.483 655 V HA 0.155 4.275 4.120 -0.000 0.000 0.297 655 V C 0.069 176.346 176.094 0.305 0.000 1.027 655 V CA -1.373 61.147 62.300 0.367 0.000 0.855 655 V CB 1.788 33.858 31.823 0.413 0.000 0.995 655 V HN -0.112 nan 8.190 nan 0.000 0.424 656 V N 6.376 126.480 119.914 0.317 0.000 2.583 656 V HA -0.037 4.083 4.120 -0.000 0.000 0.302 656 V C 1.112 177.390 176.094 0.307 0.000 1.033 656 V CA 0.528 62.989 62.300 0.269 0.000 1.194 656 V CB -0.460 31.538 31.823 0.293 0.000 0.879 656 V HN 0.753 nan 8.190 nan 0.000 0.482 657 R N 3.553 124.129 120.500 0.127 0.000 2.582 657 R HA 0.290 4.630 4.340 -0.000 0.000 0.271 657 R C -1.189 175.103 176.300 -0.014 0.000 1.078 657 R CA -0.415 55.657 56.100 -0.046 0.000 1.127 657 R CB 0.651 30.687 30.300 -0.440 0.000 1.038 657 R HN 0.579 nan 8.270 nan 0.000 0.500 658 Y N 2.186 122.299 120.300 -0.310 0.000 2.712 658 Y HA 0.161 4.710 4.550 -0.000 0.000 0.328 658 Y C 0.293 176.107 175.900 -0.143 0.000 0.995 658 Y CA -0.860 57.139 58.100 -0.168 0.000 1.283 658 Y CB 0.201 38.572 38.460 -0.149 0.000 1.092 658 Y HN 0.596 nan 8.280 nan 0.000 0.519 659 Y N 1.371 121.782 120.300 0.186 0.000 2.070 659 Y HA 0.082 4.632 4.550 -0.000 0.000 0.279 659 Y C 1.410 177.407 175.900 0.162 0.000 1.134 659 Y CA 1.163 59.367 58.100 0.174 0.000 1.113 659 Y CB 0.107 38.678 38.460 0.184 0.000 0.981 659 Y HN 0.441 nan 8.280 nan 0.000 0.487 660 A N -1.115 121.913 122.820 0.347 0.000 2.609 660 A HA 0.846 5.165 4.320 -0.000 0.000 0.291 660 A C -1.670 176.094 177.584 0.299 0.000 1.096 660 A CA -0.227 52.002 52.037 0.320 0.000 0.684 660 A CB 0.969 20.189 19.000 0.368 0.000 1.282 660 A HN 0.280 nan 8.150 nan 0.000 0.412 661 A N 0.051 123.051 122.820 0.300 0.000 2.408 661 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 661 A C -1.077 176.686 177.584 0.299 0.000 1.040 661 A CA -0.191 51.943 52.037 0.161 0.000 0.707 661 A CB 0.356 19.398 19.000 0.071 0.000 1.235 661 A HN 2.005 nan 8.150 nan 0.000 0.418 662 W N 1.261 122.622 121.300 0.103 0.000 2.992 662 W HA 0.806 5.466 4.660 -0.000 0.000 0.342 662 W C -2.019 174.585 176.519 0.141 0.000 1.176 662 W CA -1.355 56.047 57.345 0.094 0.000 1.118 662 W CB 1.064 30.561 29.460 0.063 0.000 1.457 662 W HN 0.485 nan 8.180 nan 0.000 0.573 663 L N 2.627 124.035 121.223 0.308 0.000 2.319 663 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 663 L C -0.162 176.876 176.870 0.280 0.000 1.005 663 L CA -0.958 53.998 54.840 0.195 0.000 0.828 663 L CB 0.932 43.062 42.059 0.118 0.000 1.227 663 L HN 0.678 nan 8.230 nan 0.000 0.415 769 R N 3.760 124.295 120.500 0.059 0.000 2.605 769 R HA 0.053 4.392 4.340 -0.000 0.000 0.271 769 R C 0.182 176.508 176.300 0.043 0.000 1.418 769 R CA 0.035 56.167 56.100 0.054 0.000 1.102 769 R CB -0.262 30.057 30.300 0.032 0.000 1.131 769 R HN 0.711 nan 8.270 nan 0.000 0.554 782 S N -0.468 115.203 115.700 -0.049 0.000 3.629 782 S HA 0.527 4.997 4.470 -0.000 0.000 0.319 782 S C -1.318 173.234 174.600 -0.080 0.000 1.149 782 S CA -0.744 57.437 58.200 -0.032 0.000 1.099 782 S CB 1.680 64.885 63.200 0.009 0.000 1.433 782 S HN 0.549 nan 8.310 nan 0.000 0.736 783 T N 2.203 116.706 114.554 -0.084 0.000 2.815 783 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 783 T C -1.007 173.516 174.700 -0.295 0.000 1.000 783 T CA -0.307 61.630 62.100 -0.272 0.000 0.958 783 T CB 0.872 69.464 68.868 -0.460 0.000 0.944 783 T HN 0.453 nan 8.240 nan 0.000 0.442 784 L N 4.683 125.703 121.223 -0.337 0.000 2.260 784 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 784 L C -1.216 175.356 176.870 -0.496 0.000 1.057 784 L CA -0.588 54.084 54.840 -0.279 0.000 0.811 784 L CB -0.029 41.919 42.059 -0.184 0.000 1.184 784 L HN 0.520 nan 8.230 nan 0.000 0.429 785 F N 5.492 125.037 119.950 -0.675 0.000 2.399 785 F HA 0.503 5.030 4.527 -0.000 0.000 0.334 785 F C 0.277 175.584 175.800 -0.822 0.000 1.097 785 F CA -0.353 57.072 58.000 -0.959 0.000 1.076 785 F CB 1.478 39.404 39.000 -1.790 0.000 1.162 785 F HN 0.250 nan 8.300 nan 0.000 0.495 786 I N 2.632 122.952 120.570 -0.416 0.000 2.497 786 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 786 I C -0.830 175.161 176.117 -0.211 0.000 1.060 786 I CA -0.615 60.534 61.300 -0.252 0.000 1.071 786 I CB 1.840 39.737 38.000 -0.171 0.000 1.216 786 I HN 0.527 nan 8.210 nan 0.000 0.442 787 Q N 8.041 127.802 119.800 -0.066 0.000 2.349 787 Q HA 0.524 4.864 4.340 -0.000 0.000 0.254 787 Q C -1.245 174.845 176.000 0.151 0.000 0.980 787 Q CA -0.355 55.484 55.803 0.059 0.000 0.924 787 Q CB 0.928 29.797 28.738 0.218 0.000 1.209 787 Q HN 0.610 nan 8.270 nan 0.000 0.445 788 M N 2.417 122.078 119.600 0.102 0.000 2.578 788 M HA 0.301 4.781 4.480 -0.000 0.000 0.321 788 M C -0.356 176.174 176.300 0.383 0.000 1.182 788 M CA -0.783 54.554 55.300 0.062 0.000 0.965 788 M CB 1.844 34.256 32.600 -0.313 0.000 1.694 788 M HN 0.587 nan 8.290 nan 0.000 0.461 789 E N 1.745 122.180 120.200 0.392 0.000 2.480 789 E HA -0.076 4.274 4.350 -0.000 0.000 0.258 789 E C -1.577 175.144 176.600 0.203 0.000 0.984 789 E CA 0.033 56.694 56.400 0.434 0.000 0.930 789 E CB 0.538 30.410 29.700 0.286 0.000 0.936 789 E HN 0.495 nan 8.360 nan 0.000 0.466 790 Y N 4.531 124.862 120.300 0.051 0.000 2.304 790 Y HA 0.351 4.901 4.550 -0.000 0.000 0.327 790 Y C -0.897 174.969 175.900 -0.057 0.000 1.209 790 Y CA -0.860 57.231 58.100 -0.015 0.000 1.299 790 Y CB 0.858 39.334 38.460 0.026 0.000 1.249 790 Y HN 0.553 nan 8.280 nan 0.000 0.519 791 C N 6.153 124.824 119.300 -1.048 0.000 2.609 791 C HA 0.317 4.777 4.460 -0.000 0.000 0.313 791 C C -0.713 173.760 174.990 -0.863 0.000 1.175 791 C CA -1.121 57.384 59.018 -0.856 0.000 1.434 791 C CB 1.264 28.596 27.740 -0.680 0.000 2.005 791 C HN 0.799 nan 8.230 nan 0.000 0.471 792 E N 1.499 121.424 120.200 -0.458 0.000 2.459 792 E HA -0.094 4.256 4.350 -0.000 0.000 0.264 792 E C 0.462 177.107 176.600 0.074 0.000 1.055 792 E CA 0.345 56.663 56.400 -0.136 0.000 0.957 792 E CB 0.317 30.019 29.700 0.004 0.000 0.952 792 E HN 0.686 nan 8.360 nan 0.000 0.448 793 N N 2.576 121.355 118.700 0.132 0.000 3.167 793 N HA -0.068 4.672 4.740 -0.000 0.000 0.318 793 N C -0.242 175.332 175.510 0.106 0.000 1.268 793 N CA -0.023 53.132 53.050 0.174 0.000 1.197 793 N CB 0.094 38.661 38.487 0.134 0.000 1.464 793 N HN -0.001 nan 8.380 nan 0.000 0.555 794 R N 1.793 122.368 120.500 0.125 0.000 3.194 794 R HA 0.064 4.404 4.340 -0.000 0.000 0.306 794 R C 0.070 176.365 176.300 -0.008 0.000 1.347 794 R CA -0.157 55.981 56.100 0.062 0.000 1.540 794 R CB 0.380 30.727 30.300 0.078 0.000 1.352 794 R HN 0.342 nan 8.270 nan 0.000 0.621 795 T N -0.362 114.108 114.554 -0.141 0.000 2.791 795 T HA -0.039 4.311 4.350 -0.000 0.000 0.323 795 T C 1.550 176.195 174.700 -0.092 0.000 1.082 795 T CA -0.252 61.681 62.100 -0.278 0.000 1.084 795 T CB 0.605 69.270 68.868 -0.337 0.000 0.992 795 T HN 0.379 nan 8.240 nan 0.000 0.547 796 L N 3.195 124.362 121.223 -0.093 0.000 2.141 796 L HA 0.085 4.425 4.340 -0.000 0.000 0.209 796 L C 2.114 178.983 176.870 -0.002 0.000 1.094 796 L CA 1.658 56.478 54.840 -0.032 0.000 0.763 796 L CB -1.154 40.886 42.059 -0.032 0.000 0.908 796 L HN 0.882 nan 8.230 nan 0.000 0.437 797 Y N 0.503 120.731 120.300 -0.120 0.000 2.298 797 Y HA -0.303 4.246 4.550 -0.000 0.000 0.287 797 Y C 1.856 177.727 175.900 -0.048 0.000 1.164 797 Y CA 2.093 60.147 58.100 -0.077 0.000 1.229 797 Y CB -0.373 38.054 38.460 -0.054 0.000 0.977 797 Y HN 0.379 nan 8.280 nan 0.000 0.538 798 D N -0.373 120.132 120.400 0.175 0.000 2.123 798 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 798 D C 1.843 178.142 176.300 -0.000 0.000 0.976 798 D CA 1.416 55.484 54.000 0.113 0.000 0.831 798 D CB -0.185 40.665 40.800 0.084 0.000 0.974 798 D HN 0.295 nan 8.370 nan 0.000 0.469 799 L N 0.206 121.412 121.223 -0.028 0.000 2.291 799 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 799 L C 1.952 178.751 176.870 -0.119 0.000 1.120 799 L CA 0.838 55.648 54.840 -0.050 0.000 0.799 799 L CB -0.337 41.707 42.059 -0.024 0.000 0.925 799 L HN 0.127 nan 8.230 nan 0.000 0.446 800 I N -0.999 119.433 120.570 -0.229 0.000 2.244 800 I HA -0.226 3.944 4.170 -0.000 0.000 0.231 800 I C 1.523 177.381 176.117 -0.432 0.000 1.065 800 I CA 1.056 62.109 61.300 -0.411 0.000 1.358 800 I CB -0.313 37.260 38.000 -0.713 0.000 1.130 800 I HN 0.238 nan 8.210 nan 0.000 0.411 801 H N -0.809 118.069 119.070 -0.320 0.000 2.607 801 H HA 0.072 4.628 4.556 -0.000 0.000 0.288 801 H C 1.346 176.585 175.328 -0.148 0.000 1.058 801 H CA 0.334 56.220 56.048 -0.269 0.000 1.178 801 H CB 0.314 29.824 29.762 -0.420 0.000 1.340 801 H HN 0.169 nan 8.280 nan 0.000 0.591 802 S N -0.361 115.317 115.700 -0.037 0.000 2.917 802 S HA 0.037 4.507 4.470 -0.000 0.000 0.269 802 S C 0.811 175.404 174.600 -0.012 0.000 1.072 802 S CA -0.274 57.926 58.200 -0.001 0.000 0.967 802 S CB 0.492 63.709 63.200 0.030 0.000 0.906 802 S HN 0.334 nan 8.310 nan 0.000 0.463 803 E N 1.526 121.708 120.200 -0.029 0.000 2.651 803 E HA 0.377 4.727 4.350 -0.000 0.000 0.208 803 E C -0.809 175.771 176.600 -0.033 0.000 0.997 803 E CA -0.335 56.052 56.400 -0.022 0.000 1.020 803 E CB 0.304 29.997 29.700 -0.012 0.000 1.052 803 E HN 0.492 nan 8.360 nan 0.000 0.465 804 N N 1.263 119.934 118.700 -0.049 0.000 2.556 804 N HA -0.208 4.532 4.740 -0.000 0.000 0.288 804 N C 0.112 175.595 175.510 -0.045 0.000 1.226 804 N CA 0.175 53.192 53.050 -0.054 0.000 0.719 804 N CB -0.348 38.113 38.487 -0.043 0.000 0.923 804 N HN 0.298 nan 8.380 nan 0.000 0.544 805 L N 1.333 122.523 121.223 -0.054 0.000 2.162 805 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 805 L C 1.776 178.682 176.870 0.060 0.000 1.086 805 L CA 1.332 56.170 54.840 -0.004 0.000 0.778 805 L CB -0.109 41.941 42.059 -0.015 0.000 0.928 805 L HN 0.679 nan 8.230 nan 0.000 0.446 806 N N -0.866 117.836 118.700 0.003 0.000 2.585 806 N HA -0.276 4.464 4.740 -0.000 0.000 0.188 806 N C 1.536 177.062 175.510 0.027 0.000 1.102 806 N CA 0.717 53.789 53.050 0.037 0.000 0.920 806 N CB -0.297 38.128 38.487 -0.103 0.000 0.963 806 N HN 0.259 nan 8.380 nan 0.000 0.447 807 Q N -0.340 119.450 119.800 -0.017 0.000 2.451 807 Q HA 0.113 4.452 4.340 -0.000 0.000 0.206 807 Q C -0.461 175.503 176.000 -0.060 0.000 0.947 807 Q CA 0.594 56.373 55.803 -0.039 0.000 0.937 807 Q CB 0.304 29.017 28.738 -0.041 0.000 1.025 807 Q HN 0.456 nan 8.270 nan 0.000 0.511 808 Q N -0.777 118.972 119.800 -0.084 0.000 2.932 808 Q HA 0.250 4.590 4.340 -0.000 0.000 0.248 808 Q C -0.042 175.652 176.000 -0.511 0.000 0.982 808 Q CA -0.167 55.526 55.803 -0.183 0.000 0.730 808 Q CB 1.187 29.854 28.738 -0.119 0.000 1.249 808 Q HN 0.155 nan 8.270 nan 0.000 0.476 809 R N 1.304 121.462 120.500 -0.570 0.000 2.096 809 R HA -0.259 4.081 4.340 -0.000 0.000 0.240 809 R C 0.722 176.388 176.300 -1.056 0.000 1.139 809 R CA 2.305 57.700 56.100 -1.175 0.000 0.952 809 R CB 0.151 30.223 30.300 -0.381 0.000 0.854 809 R HN 0.530 nan 8.270 nan 0.000 0.436 810 D N -0.300 119.874 120.400 -0.377 0.000 2.149 810 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 810 D C 1.790 178.053 176.300 -0.062 0.000 0.990 810 D CA 1.465 55.412 54.000 -0.089 0.000 0.839 810 D CB 0.051 40.834 40.800 -0.027 0.000 0.948 810 D HN 0.296 nan 8.370 nan 0.000 0.460 811 E N -0.869 119.234 120.200 -0.162 0.000 2.033 811 E HA -0.134 4.215 4.350 -0.000 0.000 0.189 811 E C 1.821 178.459 176.600 0.065 0.000 0.979 811 E CA 0.873 57.256 56.400 -0.029 0.000 0.802 811 E CB -0.548 29.137 29.700 -0.024 0.000 0.763 811 E HN 0.533 nan 8.360 nan 0.000 0.449 812 Y N -1.750 118.573 120.300 0.039 0.000 2.556 812 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 812 Y C 1.686 177.734 175.900 0.247 0.000 1.149 812 Y CA 0.323 58.462 58.100 0.065 0.000 1.329 812 Y CB -1.394 37.005 38.460 -0.101 0.000 0.975 812 Y HN 0.128 nan 8.280 nan 0.000 0.561 813 W N 0.995 122.546 121.300 0.418 0.000 2.444 813 W HA -0.019 4.640 4.660 -0.000 0.000 0.308 813 W C 2.853 179.567 176.519 0.326 0.000 1.183 813 W CA 0.811 58.423 57.345 0.446 0.000 1.340 813 W CB -0.168 29.442 29.460 0.249 0.000 1.138 813 W HN -0.082 nan 8.180 nan 0.000 0.510 814 R N 0.789 121.563 120.500 0.457 0.000 2.113 814 R HA -0.235 4.105 4.340 -0.000 0.000 0.231 814 R C 2.109 178.538 176.300 0.215 0.000 1.129 814 R CA 2.237 58.495 56.100 0.263 0.000 0.915 814 R CB -1.037 29.360 30.300 0.163 0.000 0.837 814 R HN 0.196 nan 8.270 nan 0.000 0.430 815 L N 0.018 121.362 121.223 0.202 0.000 2.089 815 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 815 L C 2.517 179.501 176.870 0.191 0.000 1.079 815 L CA 1.426 56.346 54.840 0.134 0.000 0.758 815 L CB -0.589 41.562 42.059 0.153 0.000 0.891 815 L HN 0.282 nan 8.230 nan 0.000 0.433 816 F N 0.943 120.983 119.950 0.150 0.000 2.084 816 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 816 F C 2.810 178.635 175.800 0.043 0.000 1.111 816 F CA 1.674 59.717 58.000 0.071 0.000 1.224 816 F CB -0.396 38.647 39.000 0.072 0.000 0.991 816 F HN -0.135 nan 8.300 nan 0.000 0.471 817 R N 0.250 120.826 120.500 0.128 0.000 2.119 817 R HA -0.232 4.108 4.340 -0.000 0.000 0.246 817 R C 2.250 178.521 176.300 -0.047 0.000 1.146 817 R CA 2.239 58.335 56.100 -0.007 0.000 0.962 817 R CB -0.340 30.022 30.300 0.102 0.000 0.863 817 R HN 0.476 nan 8.270 nan 0.000 0.442 818 Q N -0.201 119.568 119.800 -0.052 0.000 2.046 818 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 818 Q C 2.269 178.237 176.000 -0.054 0.000 0.975 818 Q CA 1.629 57.353 55.803 -0.131 0.000 0.836 818 Q CB -0.096 28.259 28.738 -0.639 0.000 0.896 818 Q HN 0.433 nan 8.270 nan 0.000 0.428 819 I N 0.889 121.390 120.570 -0.114 0.000 2.335 819 I HA -0.301 3.868 4.170 -0.000 0.000 0.251 819 I C 2.136 178.171 176.117 -0.138 0.000 1.129 819 I CA 1.052 62.294 61.300 -0.097 0.000 1.402 819 I CB -0.186 37.760 38.000 -0.091 0.000 1.069 819 I HN 0.222 nan 8.210 nan 0.000 0.424 820 L N 0.045 121.128 121.223 -0.234 0.000 2.027 820 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 820 L C 2.670 179.487 176.870 -0.087 0.000 1.074 820 L CA 1.148 55.849 54.840 -0.232 0.000 0.745 820 L CB -0.638 41.217 42.059 -0.340 0.000 0.898 820 L HN 0.225 nan 8.230 nan 0.000 0.433 821 E N 0.497 120.715 120.200 0.030 0.000 2.049 821 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 821 E C 2.220 178.836 176.600 0.025 0.000 1.007 821 E CA 1.610 58.092 56.400 0.136 0.000 0.809 821 E CB -0.374 29.558 29.700 0.387 0.000 0.749 821 E HN 0.519 nan 8.360 nan 0.000 0.450 822 A N 1.747 124.607 122.820 0.066 0.000 1.841 822 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 822 A C 2.472 179.969 177.584 -0.145 0.000 1.199 822 A CA 1.585 53.563 52.037 -0.098 0.000 0.621 822 A CB -1.047 18.009 19.000 0.092 0.000 0.835 822 A HN 0.182 nan 8.150 nan 0.000 0.445 823 L N -0.182 120.925 121.223 -0.193 0.000 2.129 823 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 823 L C 2.940 179.575 176.870 -0.392 0.000 1.087 823 L CA 1.528 56.113 54.840 -0.426 0.000 0.757 823 L CB -0.463 41.363 42.059 -0.388 0.000 0.896 823 L HN 0.581 nan 8.230 nan 0.000 0.434 824 S N -0.704 114.891 115.700 -0.175 0.000 2.353 824 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 824 S C 2.084 176.658 174.600 -0.042 0.000 1.035 824 S CA 1.535 59.691 58.200 -0.073 0.000 1.025 824 S CB -0.421 62.763 63.200 -0.027 0.000 0.902 824 S HN 0.491 nan 8.310 nan 0.000 0.440 825 Y N 2.072 122.246 120.300 -0.211 0.000 2.114 825 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 825 Y C 1.932 177.747 175.900 -0.141 0.000 1.143 825 Y CA 1.704 59.679 58.100 -0.208 0.000 1.135 825 Y CB -0.709 37.474 38.460 -0.461 0.000 0.980 825 Y HN 0.328 nan 8.280 nan 0.000 0.499 826 I N -0.157 120.262 120.570 -0.252 0.000 2.052 826 I HA -0.439 3.731 4.170 -0.000 0.000 0.235 826 I C 2.274 178.335 176.117 -0.095 0.000 1.046 826 I CA 2.240 63.411 61.300 -0.215 0.000 1.308 826 I CB -1.013 36.942 38.000 -0.076 0.000 1.031 826 I HN 0.304 nan 8.210 nan 0.000 0.395 827 H N 0.327 119.367 119.070 -0.051 0.000 2.541 827 H HA -0.114 4.442 4.556 -0.000 0.000 0.289 827 H C 2.264 177.557 175.328 -0.059 0.000 1.054 827 H CA 0.905 56.933 56.048 -0.035 0.000 1.250 827 H CB -0.117 29.639 29.762 -0.009 0.000 1.369 827 H HN 0.442 nan 8.280 nan 0.000 0.578 828 S N 0.202 115.904 115.700 0.004 0.000 2.607 828 S HA -0.046 4.423 4.470 -0.000 0.000 0.224 828 S C 1.476 176.035 174.600 -0.069 0.000 0.969 828 S CA 0.307 58.490 58.200 -0.028 0.000 0.927 828 S CB 0.309 63.486 63.200 -0.039 0.000 0.772 828 S HN 0.332 nan 8.310 nan 0.000 0.533 829 Q N 0.648 120.387 119.800 -0.101 0.000 2.179 829 Q HA 0.310 4.650 4.340 -0.000 0.000 0.213 829 Q C 0.987 176.954 176.000 -0.056 0.000 0.833 829 Q CA 0.424 56.162 55.803 -0.108 0.000 0.990 829 Q CB 0.430 29.055 28.738 -0.188 0.000 1.132 829 Q HN 0.716 nan 8.270 nan 0.000 0.493 830 G N 1.758 110.548 108.800 -0.018 0.000 2.246 830 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 830 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 830 G C 0.001 174.904 174.900 0.006 0.000 1.055 830 G CA 0.128 45.224 45.100 -0.007 0.000 0.851 830 G HN 0.335 nan 8.290 nan 0.000 0.500 831 I N -0.032 120.564 120.570 0.043 0.000 2.474 831 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 831 I C 0.380 176.612 176.117 0.192 0.000 1.005 831 I CA -1.169 60.178 61.300 0.079 0.000 1.113 831 I CB 1.819 39.842 38.000 0.038 0.000 1.289 831 I HN -0.028 nan 8.210 nan 0.000 0.436 832 I N 4.777 125.452 120.570 0.176 0.000 2.406 832 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 832 I C 1.074 177.329 176.117 0.230 0.000 0.999 832 I CA -0.607 60.809 61.300 0.192 0.000 1.124 832 I CB 1.789 39.876 38.000 0.146 0.000 1.289 832 I HN 0.684 nan 8.210 nan 0.000 0.441 833 H N 7.180 126.352 119.070 0.170 0.000 2.270 833 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 833 H C 0.842 176.174 175.328 0.007 0.000 1.077 833 H CA 2.252 58.315 56.048 0.026 0.000 1.294 833 H CB 0.446 30.108 29.762 -0.166 0.000 1.371 833 H HN 0.629 nan 8.280 nan 0.000 0.491 834 R N -0.773 119.812 120.500 0.142 0.000 3.728 834 R HA -0.177 4.163 4.340 -0.000 0.000 0.478 834 R C -0.389 175.949 176.300 0.063 0.000 0.932 834 R CA 1.104 57.209 56.100 0.007 0.000 1.317 834 R CB -1.735 28.530 30.300 -0.057 0.000 1.987 834 R HN 0.430 nan 8.270 nan 0.000 0.509 835 D N -0.222 120.350 120.400 0.286 0.000 2.969 835 D HA 0.107 4.746 4.640 -0.000 0.000 0.317 835 D C -1.006 175.309 176.300 0.026 0.000 1.650 835 D CA -0.390 53.692 54.000 0.137 0.000 0.789 835 D CB 0.393 41.253 40.800 0.100 0.000 1.277 835 D HN 0.011 nan 8.370 nan 0.000 0.463 836 L N 1.874 123.017 121.223 -0.133 0.000 2.742 836 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 836 L C -0.161 176.480 176.870 -0.381 0.000 1.141 836 L CA 1.103 55.693 54.840 -0.417 0.000 0.987 836 L CB -0.543 41.314 42.059 -0.337 0.000 1.319 836 L HN 0.020 nan 8.230 nan 0.000 0.478 837 K N 5.246 125.379 120.400 -0.445 0.000 2.395 837 K HA 0.451 4.771 4.320 -0.000 0.000 0.247 837 K C -1.944 174.423 176.600 -0.389 0.000 0.973 837 K CA -1.671 54.195 56.287 -0.702 0.000 0.828 837 K CB 1.611 33.725 32.500 -0.643 0.000 1.272 837 K HN 0.055 nan 8.250 nan 0.000 0.439 838 P HA -0.154 nan 4.420 nan 0.000 0.216 838 P C 1.204 178.428 177.300 -0.126 0.000 1.150 838 P CA 1.217 64.263 63.100 -0.089 0.000 0.837 838 P CB 0.202 31.936 31.700 0.057 0.000 0.786 839 M N -0.222 119.291 119.600 -0.146 0.000 2.082 839 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 839 M C 1.240 177.306 176.300 -0.388 0.000 1.069 839 M CA 1.827 56.980 55.300 -0.246 0.000 1.102 839 M CB -1.862 30.589 32.600 -0.248 0.000 1.336 839 M HN 0.173 nan 8.290 nan 0.000 0.404 840 N N -0.466 118.060 118.700 -0.290 0.000 2.376 840 N HA 0.172 4.912 4.740 -0.000 0.000 0.249 840 N C -0.286 175.142 175.510 -0.138 0.000 1.140 840 N CA -0.150 52.763 53.050 -0.228 0.000 0.870 840 N CB 0.330 38.858 38.487 0.068 0.000 1.124 840 N HN 0.291 nan 8.380 nan 0.000 0.505 841 I N 1.989 122.403 120.570 -0.259 0.000 2.442 841 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 841 I C -0.437 175.611 176.117 -0.115 0.000 1.081 841 I CA -0.770 60.477 61.300 -0.088 0.000 1.197 841 I CB 0.054 37.999 38.000 -0.091 0.000 1.394 841 I HN -0.012 nan 8.210 nan 0.000 0.488 842 F N 5.623 125.577 119.950 0.005 0.000 2.480 842 F HA 0.260 4.787 4.527 -0.000 0.000 0.319 842 F C 0.665 176.470 175.800 0.008 0.000 1.230 842 F CA -0.035 57.969 58.000 0.007 0.000 1.285 842 F CB 0.448 39.450 39.000 0.004 0.000 1.208 842 F HN 0.116 nan 8.300 nan 0.000 0.579 843 I N 1.802 122.480 120.570 0.181 0.000 2.500 843 I HA 0.159 4.328 4.170 -0.000 0.000 0.286 843 I C -0.541 175.637 176.117 0.102 0.000 1.063 843 I CA -0.841 60.520 61.300 0.103 0.000 1.062 843 I CB 1.167 39.201 38.000 0.056 0.000 1.223 843 I HN 0.563 nan 8.210 nan 0.000 0.435 844 D N 6.524 126.976 120.400 0.087 0.000 2.447 844 D HA 0.030 4.670 4.640 -0.000 0.000 0.265 844 D C 0.687 177.020 176.300 0.056 0.000 1.250 844 D CA -0.189 53.852 54.000 0.068 0.000 1.046 844 D CB 1.066 41.906 40.800 0.067 0.000 1.095 844 D HN 0.498 nan 8.370 nan 0.000 0.555 845 E N -0.752 119.477 120.200 0.049 0.000 2.438 845 E HA 0.002 4.351 4.350 -0.000 0.000 0.192 845 E C 0.136 176.761 176.600 0.042 0.000 1.110 845 E CA 0.005 56.431 56.400 0.044 0.000 0.893 845 E CB -0.245 29.480 29.700 0.042 0.000 0.990 845 E HN 0.256 nan 8.360 nan 0.000 0.490 846 S N 0.374 116.101 115.700 0.046 0.000 2.733 846 S HA 0.233 4.702 4.470 -0.000 0.000 0.247 846 S C 0.189 174.816 174.600 0.044 0.000 1.043 846 S CA -0.422 57.805 58.200 0.046 0.000 1.066 846 S CB 0.372 63.605 63.200 0.054 0.000 1.045 846 S HN 0.267 nan 8.310 nan 0.000 0.586 847 R N 1.219 121.744 120.500 0.042 0.000 3.776 847 R HA -0.110 4.230 4.340 -0.000 0.000 0.312 847 R C -1.056 175.256 176.300 0.020 0.000 1.181 847 R CA 0.473 56.593 56.100 0.034 0.000 0.836 847 R CB -2.032 28.286 30.300 0.030 0.000 1.324 847 R HN 0.346 nan 8.270 nan 0.000 0.501 848 N N 0.310 119.025 118.700 0.024 0.000 2.482 848 N HA 0.439 5.179 4.740 -0.000 0.000 0.279 848 N C 0.293 175.784 175.510 -0.033 0.000 1.182 848 N CA -0.298 52.733 53.050 -0.030 0.000 0.969 848 N CB 1.523 40.048 38.487 0.063 0.000 1.201 848 N HN 0.057 nan 8.380 nan 0.000 0.523 849 V N -1.575 118.242 119.914 -0.161 0.000 2.973 849 V HA 0.607 4.726 4.120 -0.000 0.000 0.314 849 V C -0.436 175.726 176.094 0.114 0.000 1.066 849 V CA -0.401 61.878 62.300 -0.034 0.000 1.021 849 V CB 1.072 32.847 31.823 -0.081 0.000 1.076 849 V HN 0.540 nan 8.190 nan 0.000 0.462 850 K N 4.409 124.918 120.400 0.181 0.000 2.695 850 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 850 K C -1.300 175.464 176.600 0.274 0.000 1.016 850 K CA -0.411 56.022 56.287 0.242 0.000 0.928 850 K CB 1.840 34.462 32.500 0.202 0.000 1.235 850 K HN 0.728 nan 8.250 nan 0.000 0.467 851 I N 2.386 123.091 120.570 0.224 0.000 2.471 851 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 851 I C 0.879 177.150 176.117 0.256 0.000 1.079 851 I CA 0.172 61.563 61.300 0.152 0.000 1.398 851 I CB 0.893 38.880 38.000 -0.022 0.000 1.403 851 I HN 0.652 nan 8.210 nan 0.000 0.530 852 G N 2.881 111.895 108.800 0.357 0.000 2.816 852 G HA2 0.447 4.407 3.960 -0.000 0.000 0.288 852 G HA3 0.447 4.407 3.960 -0.000 0.000 0.288 852 G C -0.979 174.191 174.900 0.450 0.000 1.334 852 G CA -0.586 44.780 45.100 0.444 0.000 0.978 852 G HN 0.660 nan 8.290 nan 0.000 0.493 853 D N -0.952 119.742 120.400 0.490 0.000 3.082 853 D HA -0.158 4.482 4.640 -0.000 0.000 0.234 853 D C -0.354 176.063 176.300 0.195 0.000 1.159 853 D CA 0.549 54.777 54.000 0.379 0.000 0.875 853 D CB -0.946 40.024 40.800 0.283 0.000 0.946 853 D HN 0.252 nan 8.370 nan 0.000 0.411 854 F N 0.833 120.758 119.950 -0.041 0.000 2.506 854 F HA 0.361 4.888 4.527 -0.000 0.000 0.351 854 F C 1.928 177.570 175.800 -0.264 0.000 1.136 854 F CA 0.167 57.859 58.000 -0.514 0.000 1.298 854 F CB 0.623 39.394 39.000 -0.381 0.000 1.145 854 F HN 0.133 nan 8.300 nan 0.000 0.593 855 G N 3.318 112.012 108.800 -0.176 0.000 2.358 855 G HA2 0.354 4.314 3.960 -0.000 0.000 0.273 855 G HA3 0.354 4.314 3.960 -0.000 0.000 0.273 855 G C 0.277 175.214 174.900 0.062 0.000 1.215 855 G CA -0.477 44.623 45.100 -0.001 0.000 0.910 855 G HN 0.764 nan 8.290 nan 0.000 0.467 856 L N 1.634 122.921 121.223 0.108 0.000 2.628 856 L HA 0.362 4.702 4.340 -0.000 0.000 0.229 856 L C 1.414 178.306 176.870 0.037 0.000 1.137 856 L CA 0.068 54.951 54.840 0.072 0.000 0.909 856 L CB -0.170 41.929 42.059 0.066 0.000 1.137 856 L HN 0.634 nan 8.230 nan 0.000 0.470 857 A N -0.388 122.485 122.820 0.087 0.000 2.726 857 A HA 0.650 4.969 4.320 -0.000 0.000 0.248 857 A C -0.536 177.104 177.584 0.093 0.000 1.249 857 A CA -0.542 51.529 52.037 0.056 0.000 0.846 857 A CB 1.134 20.213 19.000 0.133 0.000 1.391 857 A HN 0.061 nan 8.150 nan 0.000 0.497 858 K N 0.849 121.305 120.400 0.093 0.000 2.753 858 K HA 0.380 4.700 4.320 -0.000 0.000 0.185 858 K C -1.510 175.156 176.600 0.110 0.000 1.071 858 K CA -0.154 56.214 56.287 0.134 0.000 0.999 858 K CB 0.063 32.658 32.500 0.158 0.000 1.244 858 K HN 0.719 nan 8.250 nan 0.000 0.594 859 N N 0.664 119.405 118.700 0.068 0.000 2.696 859 N HA -0.171 4.569 4.740 -0.000 0.000 0.271 859 N C -0.715 174.812 175.510 0.028 0.000 1.214 859 N CA 0.176 53.245 53.050 0.031 0.000 0.648 859 N CB -0.804 37.704 38.487 0.036 0.000 0.936 859 N HN 0.149 nan 8.380 nan 0.000 0.554 887 T N -3.315 111.305 114.554 0.111 0.000 3.043 887 T HA 0.498 4.848 4.350 -0.000 0.000 0.272 887 T C 1.766 176.598 174.700 0.220 0.000 0.990 887 T CA 1.147 63.388 62.100 0.234 0.000 0.897 887 T CB 1.044 69.985 68.868 0.122 0.000 1.111 887 T HN 0.627 nan 8.240 nan 0.000 0.529 888 A N 0.847 123.724 122.820 0.095 0.000 2.307 888 A HA 0.522 4.842 4.320 -0.000 0.000 0.218 888 A C 1.815 179.415 177.584 0.027 0.000 1.228 888 A CA -0.062 52.007 52.037 0.053 0.000 0.857 888 A CB -0.538 18.469 19.000 0.012 0.000 0.897 888 A HN 0.364 nan 8.150 nan 0.000 0.495 889 M N -1.420 118.173 119.600 -0.012 0.000 2.492 889 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 889 M C 0.603 176.764 176.300 -0.232 0.000 1.090 889 M CA 1.328 56.515 55.300 -0.188 0.000 1.110 889 M CB -0.434 31.934 32.600 -0.388 0.000 1.407 889 M HN 0.533 nan 8.290 nan 0.000 0.470 890 Y N -2.067 118.266 120.300 0.056 0.000 2.467 890 Y HA 0.325 4.875 4.550 -0.000 0.000 0.250 890 Y C 0.396 176.336 175.900 0.066 0.000 1.155 890 Y CA -0.722 57.436 58.100 0.097 0.000 1.249 890 Y CB -0.080 38.415 38.460 0.059 0.000 1.146 890 Y HN -0.302 nan 8.280 nan 0.000 0.524 891 V N 2.122 122.092 119.914 0.094 0.000 2.381 891 V HA 0.329 4.449 4.120 -0.000 0.000 0.257 891 V C 0.783 176.656 176.094 -0.368 0.000 1.057 891 V CA -1.202 61.045 62.300 -0.088 0.000 1.013 891 V CB -0.593 31.175 31.823 -0.090 0.000 1.069 891 V HN 0.340 nan 8.190 nan 0.000 0.484 892 A N 4.505 126.949 122.820 -0.627 0.000 2.587 892 A HA 0.157 4.477 4.320 -0.000 0.000 0.235 892 A C 1.849 178.962 177.584 -0.785 0.000 1.044 892 A CA 0.639 51.832 52.037 -1.407 0.000 0.754 892 A CB 0.006 18.510 19.000 -0.826 0.000 0.968 892 A HN 1.156 nan 8.150 nan 0.000 0.509 893 T N 0.379 114.444 114.554 -0.814 0.000 2.685 893 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 893 T C 1.269 175.806 174.700 -0.272 0.000 1.034 893 T CA 1.973 63.801 62.100 -0.453 0.000 1.149 893 T CB -0.870 67.671 68.868 -0.544 0.000 0.860 893 T HN 0.841 nan 8.240 nan 0.000 0.449 894 E N 1.315 121.372 120.200 -0.239 0.000 2.208 894 E HA -0.152 4.197 4.350 -0.000 0.000 0.202 894 E C 2.212 178.772 176.600 -0.066 0.000 1.014 894 E CA 1.523 57.858 56.400 -0.107 0.000 0.819 894 E CB -0.861 28.796 29.700 -0.071 0.000 0.735 894 E HN 0.519 nan 8.360 nan 0.000 0.469 895 V N 1.760 121.606 119.914 -0.114 0.000 2.407 895 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 895 V C 1.770 177.836 176.094 -0.048 0.000 1.041 895 V CA 0.791 63.055 62.300 -0.061 0.000 1.040 895 V CB -0.554 31.177 31.823 -0.153 0.000 0.671 895 V HN 0.184 nan 8.190 nan 0.000 0.455 896 L N 1.153 122.322 121.223 -0.091 0.000 2.435 896 L HA 0.012 4.351 4.340 -0.000 0.000 0.258 896 L C 0.607 177.458 176.870 -0.032 0.000 1.257 896 L CA 0.043 54.845 54.840 -0.064 0.000 0.823 896 L CB -0.278 41.730 42.059 -0.085 0.000 1.111 896 L HN 0.497 nan 8.230 nan 0.000 0.543 897 D N 0.443 120.830 120.400 -0.021 0.000 3.659 897 D HA -0.033 4.607 4.640 -0.000 0.000 0.218 897 D C 0.200 176.499 176.300 -0.002 0.000 1.220 897 D CA 0.931 54.927 54.000 -0.006 0.000 0.803 897 D CB 0.032 40.829 40.800 -0.004 0.000 1.180 897 D HN 0.669 nan 8.370 nan 0.000 0.610 898 G N 1.533 110.339 108.800 0.010 0.000 3.454 898 G HA2 0.230 4.190 3.960 -0.000 0.000 0.162 898 G HA3 0.230 4.190 3.960 -0.000 0.000 0.162 898 G C 0.438 175.354 174.900 0.028 0.000 1.223 898 G CA 0.365 45.476 45.100 0.019 0.000 1.394 898 G HN 0.445 nan 8.290 nan 0.000 0.709 899 T N -1.047 113.534 114.554 0.044 0.000 3.280 899 T HA 0.479 4.829 4.350 -0.000 0.000 0.256 899 T C 1.156 175.888 174.700 0.053 0.000 0.995 899 T CA 1.355 63.481 62.100 0.043 0.000 1.144 899 T CB 1.297 70.192 68.868 0.045 0.000 1.140 899 T HN 1.967 nan 8.240 nan 0.000 0.423 900 G N 1.429 110.280 108.800 0.084 0.000 2.332 900 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 900 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 900 G C -0.530 174.414 174.900 0.073 0.000 1.041 900 G CA -0.550 44.606 45.100 0.094 0.000 0.836 900 G HN 0.659 nan 8.290 nan 0.000 0.530 901 H N 0.477 119.529 119.070 -0.031 0.000 2.638 901 H HA 0.712 5.267 4.556 -0.000 0.000 0.317 901 H C -0.542 174.759 175.328 -0.045 0.000 1.006 901 H CA -1.135 54.843 56.048 -0.116 0.000 1.222 901 H CB 0.417 30.135 29.762 -0.074 0.000 1.419 901 H HN 0.494 nan 8.280 nan 0.000 0.489 902 Y N 2.884 122.958 120.300 -0.376 0.000 2.615 902 Y HA 0.557 5.106 4.550 -0.000 0.000 0.341 902 Y C -1.130 174.570 175.900 -0.334 0.000 1.089 902 Y CA -1.369 56.533 58.100 -0.330 0.000 1.049 902 Y CB 0.787 39.148 38.460 -0.166 0.000 1.296 902 Y HN 0.650 nan 8.280 nan 0.000 0.470 903 N N -0.691 118.025 118.700 0.027 0.000 3.201 903 N HA 0.173 4.913 4.740 -0.000 0.000 0.344 903 N C 0.598 176.119 175.510 0.018 0.000 1.465 903 N CA -0.250 52.788 53.050 -0.020 0.000 0.731 903 N CB 0.057 38.483 38.487 -0.102 0.000 1.677 903 N HN 0.787 nan 8.380 nan 0.000 0.631 904 E N 0.180 120.293 120.200 -0.144 0.000 2.333 904 E HA -0.146 4.203 4.350 -0.000 0.000 0.198 904 E C 0.489 176.931 176.600 -0.264 0.000 1.007 904 E CA 0.989 57.150 56.400 -0.397 0.000 0.845 904 E CB -0.270 28.863 29.700 -0.944 0.000 0.766 904 E HN 0.461 nan 8.360 nan 0.000 0.507 905 K N 1.316 121.651 120.400 -0.110 0.000 2.286 905 K HA -0.120 4.199 4.320 -0.000 0.000 0.203 905 K C 2.289 178.907 176.600 0.030 0.000 1.045 905 K CA 1.298 57.578 56.287 -0.011 0.000 0.935 905 K CB -0.743 31.767 32.500 0.017 0.000 0.737 905 K HN 0.569 nan 8.250 nan 0.000 0.460 906 I N -1.336 119.222 120.570 -0.019 0.000 2.756 906 I HA -0.153 4.017 4.170 -0.000 0.000 0.262 906 I C 0.811 176.943 176.117 0.026 0.000 1.225 906 I CA 1.450 62.726 61.300 -0.040 0.000 1.472 906 I CB -0.035 37.858 38.000 -0.178 0.000 1.094 906 I HN -0.168 nan 8.210 nan 0.000 0.454 907 D N 0.979 121.412 120.400 0.055 0.000 2.216 907 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 907 D C 2.247 178.645 176.300 0.163 0.000 0.960 907 D CA 0.951 55.026 54.000 0.125 0.000 0.861 907 D CB -0.016 40.930 40.800 0.244 0.000 0.985 907 D HN 0.269 nan 8.370 nan 0.000 0.493 908 M N -0.227 119.478 119.600 0.174 0.000 2.159 908 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 908 M C 2.087 178.504 176.300 0.196 0.000 1.063 908 M CA 1.033 56.436 55.300 0.171 0.000 1.110 908 M CB -1.272 31.417 32.600 0.149 0.000 1.374 908 M HN 0.132 nan 8.290 nan 0.000 0.411 909 Y N 1.158 121.500 120.300 0.069 0.000 2.089 909 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 909 Y C 2.600 178.553 175.900 0.088 0.000 1.139 909 Y CA 2.312 60.451 58.100 0.064 0.000 1.123 909 Y CB -0.263 38.212 38.460 0.026 0.000 0.980 909 Y HN 0.210 nan 8.280 nan 0.000 0.493 910 S N 0.615 116.538 115.700 0.372 0.000 2.372 910 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 910 S C 1.869 176.608 174.600 0.232 0.000 1.044 910 S CA 1.659 60.047 58.200 0.315 0.000 1.050 910 S CB -0.896 62.426 63.200 0.204 0.000 0.901 910 S HN 0.495 nan 8.310 nan 0.000 0.447 911 L N 2.123 123.453 121.223 0.178 0.000 2.042 911 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 911 L C 2.293 179.311 176.870 0.246 0.000 1.076 911 L CA 2.098 57.057 54.840 0.199 0.000 0.749 911 L CB -1.384 40.777 42.059 0.169 0.000 0.893 911 L HN 0.295 nan 8.230 nan 0.000 0.432 912 G N 0.021 108.920 108.800 0.165 0.000 2.491 912 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 912 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 912 G C 1.616 176.559 174.900 0.072 0.000 1.180 912 G CA 1.443 46.608 45.100 0.108 0.000 0.774 912 G HN 0.489 nan 8.290 nan 0.000 0.562 913 I N 0.555 121.129 120.570 0.005 0.000 2.113 913 I HA -0.146 4.023 4.170 -0.000 0.000 0.238 913 I C 2.750 178.967 176.117 0.166 0.000 1.070 913 I CA 0.957 62.267 61.300 0.017 0.000 1.332 913 I CB -0.379 37.605 38.000 -0.028 0.000 1.044 913 I HN 0.138 nan 8.210 nan 0.000 0.402 914 I N 0.256 120.983 120.570 0.260 0.000 2.236 914 I HA -0.369 3.801 4.170 -0.000 0.000 0.249 914 I C 2.541 178.788 176.117 0.217 0.000 1.102 914 I CA 1.622 63.077 61.300 0.258 0.000 1.365 914 I CB -0.423 37.708 38.000 0.218 0.000 1.051 914 I HN 0.202 nan 8.210 nan 0.000 0.420 915 F N 1.097 121.062 119.950 0.025 0.000 2.113 915 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 915 F C 2.261 177.969 175.800 -0.154 0.000 1.103 915 F CA 1.180 59.093 58.000 -0.146 0.000 1.248 915 F CB -0.862 37.964 39.000 -0.290 0.000 0.999 915 F HN -0.008 nan 8.300 nan 0.000 0.475 916 F N 1.766 121.582 119.950 -0.223 0.000 2.087 916 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 916 F C 2.318 177.985 175.800 -0.221 0.000 1.100 916 F CA 2.309 60.105 58.000 -0.339 0.000 1.226 916 F CB -0.884 37.926 39.000 -0.318 0.000 0.983 916 F HN 0.137 nan 8.300 nan 0.000 0.479 917 E N -0.812 119.324 120.200 -0.107 0.000 2.409 917 E HA -0.193 4.156 4.350 -0.000 0.000 0.198 917 E C 2.068 178.504 176.600 -0.275 0.000 1.024 917 E CA 1.026 57.311 56.400 -0.191 0.000 0.861 917 E CB -0.204 29.385 29.700 -0.185 0.000 0.788 917 E HN 0.516 nan 8.360 nan 0.000 0.521 918 M N -0.260 119.148 119.600 -0.320 0.000 2.501 918 M HA 0.075 4.555 4.480 -0.000 0.000 0.261 918 M C 2.163 178.128 176.300 -0.558 0.000 1.129 918 M CA 0.716 55.811 55.300 -0.343 0.000 1.126 918 M CB 0.251 32.716 32.600 -0.225 0.000 1.359 918 M HN 0.174 nan 8.290 nan 0.000 0.471 919 I N -3.922 116.181 120.570 -0.779 0.000 3.300 919 I HA 0.137 4.307 4.170 -0.000 0.000 0.279 919 I C 0.430 176.331 176.117 -0.361 0.000 1.172 919 I CA -0.093 60.718 61.300 -0.814 0.000 1.431 919 I CB -0.069 37.272 38.000 -1.098 0.000 1.240 919 I HN -0.097 nan 8.210 nan 0.000 0.453 920 Y N 5.696 125.648 120.300 -0.580 0.000 2.350 920 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 920 Y C -2.398 173.271 175.900 -0.384 0.000 1.006 920 Y CA -3.209 54.555 58.100 -0.560 0.000 1.166 920 Y CB 0.673 38.438 38.460 -1.158 0.000 1.168 920 Y HN 0.021 nan 8.280 nan 0.000 0.502 921 P HA 0.200 nan 4.420 nan 0.000 0.276 921 P C -1.252 175.798 177.300 -0.416 0.000 1.252 921 P CA 0.186 63.078 63.100 -0.346 0.000 0.802 921 P CB 1.411 32.908 31.700 -0.338 0.000 1.035 922 F N -1.155 118.652 119.950 -0.239 0.000 2.654 922 F HA 0.395 4.921 4.527 -0.000 0.000 0.334 922 F C 1.467 177.204 175.800 -0.105 0.000 1.078 922 F CA -0.199 57.717 58.000 -0.141 0.000 0.986 922 F CB 1.481 40.459 39.000 -0.037 0.000 1.362 922 F HN 0.201 nan 8.300 nan 0.000 0.498 923 S N -1.165 114.599 115.700 0.108 0.000 3.386 923 S HA 0.151 4.621 4.470 -0.000 0.000 0.181 923 S C 0.294 174.922 174.600 0.048 0.000 0.763 923 S CA 0.370 58.591 58.200 0.035 0.000 0.847 923 S CB 0.308 63.500 63.200 -0.014 0.000 0.980 923 S HN 0.741 nan 8.310 nan 0.000 0.676 924 T N -0.458 114.126 114.554 0.049 0.000 2.884 924 T HA 0.623 4.973 4.350 -0.000 0.000 0.277 924 T C 1.286 176.006 174.700 0.034 0.000 0.976 924 T CA 0.034 62.150 62.100 0.027 0.000 0.956 924 T CB 1.009 69.888 68.868 0.017 0.000 1.113 924 T HN 0.250 nan 8.240 nan 0.000 0.554 925 G N 0.355 109.154 108.800 -0.001 0.000 2.499 925 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.213 925 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.213 925 G C 1.474 176.380 174.900 0.010 0.000 1.230 925 G CA 0.421 45.509 45.100 -0.021 0.000 0.813 925 G HN 0.619 nan 8.290 nan 0.000 0.542 926 M N 1.624 121.231 119.600 0.011 0.000 2.426 926 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 926 M C 2.148 178.472 176.300 0.041 0.000 1.068 926 M CA 0.975 56.286 55.300 0.019 0.000 1.066 926 M CB -0.955 31.652 32.600 0.012 0.000 1.399 926 M HN 0.543 nan 8.290 nan 0.000 0.449 927 E N 0.987 121.224 120.200 0.062 0.000 2.122 927 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 927 E C 2.109 178.806 176.600 0.163 0.000 0.977 927 E CA 0.745 57.198 56.400 0.087 0.000 0.820 927 E CB -0.229 29.517 29.700 0.076 0.000 0.770 927 E HN 0.556 nan 8.360 nan 0.000 0.462 928 R N 0.880 121.521 120.500 0.236 0.000 2.094 928 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 928 R C 2.301 178.728 176.300 0.211 0.000 1.137 928 R CA 1.942 58.275 56.100 0.389 0.000 0.943 928 R CB -0.485 29.848 30.300 0.055 0.000 0.850 928 R HN 0.099 nan 8.270 nan 0.000 0.433 929 V N 1.972 121.935 119.914 0.081 0.000 2.944 929 V HA -0.236 3.884 4.120 -0.000 0.000 0.265 929 V C 1.682 177.805 176.094 0.048 0.000 1.125 929 V CA 1.745 64.066 62.300 0.036 0.000 1.145 929 V CB -0.711 31.119 31.823 0.013 0.000 0.725 929 V HN 0.450 nan 8.190 nan 0.000 0.510 930 N N -0.180 118.568 118.700 0.079 0.000 2.511 930 N HA 0.175 4.915 4.740 -0.000 0.000 0.190 930 N C 1.829 177.376 175.510 0.063 0.000 1.037 930 N CA 0.850 53.934 53.050 0.057 0.000 0.895 930 N CB 0.148 38.663 38.487 0.047 0.000 1.149 930 N HN 0.367 nan 8.380 nan 0.000 0.437 931 I N 2.052 122.689 120.570 0.111 0.000 2.185 931 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 931 I C 2.091 178.251 176.117 0.071 0.000 1.088 931 I CA 1.268 62.626 61.300 0.097 0.000 1.347 931 I CB -0.356 37.730 38.000 0.143 0.000 1.041 931 I HN 0.080 nan 8.210 nan 0.000 0.415 932 L N 0.202 121.502 121.223 0.127 0.000 2.095 932 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 932 L C 2.579 179.426 176.870 -0.040 0.000 1.080 932 L CA 1.104 55.955 54.840 0.018 0.000 0.759 932 L CB -0.579 41.490 42.059 0.016 0.000 0.914 932 L HN 0.160 nan 8.230 nan 0.000 0.439 933 K N 0.298 120.696 120.400 -0.003 0.000 2.152 933 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 933 K C 2.075 178.672 176.600 -0.005 0.000 1.048 933 K CA 1.075 57.362 56.287 -0.000 0.000 0.933 933 K CB 0.180 32.686 32.500 0.011 0.000 0.721 933 K HN 0.030 nan 8.250 nan 0.000 0.447 934 K N 0.313 120.698 120.400 -0.025 0.000 2.365 934 K HA -0.032 4.288 4.320 -0.000 0.000 0.199 934 K C 1.790 178.348 176.600 -0.070 0.000 1.045 934 K CA 0.737 57.003 56.287 -0.035 0.000 0.962 934 K CB 0.144 32.622 32.500 -0.037 0.000 0.759 934 K HN 0.221 nan 8.250 nan 0.000 0.469 935 L N -0.190 120.952 121.223 -0.135 0.000 2.202 935 L HA 0.034 4.373 4.340 -0.000 0.000 0.205 935 L C 1.846 178.697 176.870 -0.032 0.000 1.083 935 L CA 0.604 55.313 54.840 -0.218 0.000 0.790 935 L CB -0.072 41.707 42.059 -0.466 0.000 0.942 935 L HN -0.052 nan 8.230 nan 0.000 0.452 936 R N 0.317 120.834 120.500 0.028 0.000 2.328 936 R HA 0.034 4.374 4.340 -0.000 0.000 0.206 936 R C 0.687 177.124 176.300 0.228 0.000 0.990 936 R CA 0.048 56.248 56.100 0.167 0.000 1.085 936 R CB -0.346 30.006 30.300 0.086 0.000 0.998 936 R HN 0.333 nan 8.270 nan 0.000 0.484 937 S N -0.856 114.928 115.700 0.141 0.000 2.610 937 S HA 0.111 4.581 4.470 -0.000 0.000 0.273 937 S C 1.387 175.998 174.600 0.018 0.000 1.274 937 S CA -0.924 57.332 58.200 0.093 0.000 1.023 937 S CB 1.885 65.097 63.200 0.020 0.000 0.962 937 S HN -0.074 nan 8.310 nan 0.000 0.523 938 V N 1.931 121.845 119.914 0.001 0.000 3.140 938 V HA -0.079 4.041 4.120 -0.000 0.000 0.269 938 V C 2.286 178.230 176.094 -0.249 0.000 1.149 938 V CA 1.793 63.974 62.300 -0.198 0.000 1.162 938 V CB -1.438 30.367 31.823 -0.031 0.000 0.756 938 V HN 0.976 nan 8.190 nan 0.000 0.523 939 S N -1.053 114.561 115.700 -0.144 0.000 2.497 939 S HA 0.227 4.697 4.470 -0.000 0.000 0.218 939 S C 0.810 175.363 174.600 -0.079 0.000 1.023 939 S CA -0.222 57.919 58.200 -0.098 0.000 0.913 939 S CB -0.132 63.040 63.200 -0.047 0.000 0.800 939 S HN 0.463 nan 8.310 nan 0.000 0.505 940 I N 2.115 122.640 120.570 -0.074 0.000 7.356 940 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 940 I C -1.007 175.165 176.117 0.092 0.000 1.829 940 I CA 0.352 61.648 61.300 -0.008 0.000 2.068 940 I CB -1.198 36.813 38.000 0.019 0.000 3.620 940 I HN 0.409 nan 8.210 nan 0.000 0.179 941 E N 4.997 125.227 120.200 0.050 0.000 2.129 941 E HA 0.550 4.899 4.350 -0.000 0.000 0.268 941 E C -0.364 176.305 176.600 0.114 0.000 0.900 941 E CA -0.677 55.783 56.400 0.100 0.000 0.755 941 E CB 1.185 30.898 29.700 0.022 0.000 1.117 941 E HN 0.264 nan 8.360 nan 0.000 0.410 942 F N 3.499 123.302 119.950 -0.245 0.000 2.406 942 F HA 0.232 4.759 4.527 -0.000 0.000 0.327 942 F C -1.294 174.372 175.800 -0.224 0.000 1.153 942 F CA -2.347 55.432 58.000 -0.370 0.000 1.218 942 F CB 0.407 39.153 39.000 -0.423 0.000 1.215 942 F HN 0.239 nan 8.300 nan 0.000 0.570 943 P HA -0.031 nan 4.420 nan 0.000 0.266 943 P C -2.081 175.265 177.300 0.076 0.000 1.195 943 P CA -0.992 62.086 63.100 -0.037 0.000 0.768 943 P CB 0.237 31.848 31.700 -0.148 0.000 0.838 944 P HA -0.191 nan 4.420 nan 0.000 0.216 944 P C 0.596 177.967 177.300 0.120 0.000 1.150 944 P CA 1.658 64.809 63.100 0.085 0.000 0.843 944 P CB -0.087 31.646 31.700 0.054 0.000 0.787 945 D N -1.133 119.366 120.400 0.165 0.000 2.538 945 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 945 D C -0.264 176.230 176.300 0.323 0.000 1.191 945 D CA -0.798 53.313 54.000 0.185 0.000 0.828 945 D CB -1.174 39.712 40.800 0.143 0.000 0.981 945 D HN 0.077 nan 8.370 nan 0.000 0.490 946 F N 2.762 122.780 119.950 0.114 0.000 2.423 946 F HA 0.148 4.675 4.527 -0.000 0.000 0.356 946 F C 0.441 176.289 175.800 0.080 0.000 1.170 946 F CA -1.796 56.273 58.000 0.114 0.000 1.163 946 F CB -0.025 38.970 39.000 -0.007 0.000 1.318 946 F HN -0.145 nan 8.300 nan 0.000 0.569 947 D N 4.292 124.603 120.400 -0.148 0.000 2.793 947 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 947 D C 0.199 176.220 176.300 -0.466 0.000 1.139 947 D CA 0.790 54.643 54.000 -0.245 0.000 0.838 947 D CB 0.579 41.278 40.800 -0.168 0.000 1.149 947 D HN 0.629 nan 8.370 nan 0.000 0.526 948 D N 2.758 122.984 120.400 -0.289 0.000 2.339 948 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 948 D C 0.928 177.116 176.300 -0.186 0.000 1.050 948 D CA 0.020 53.856 54.000 -0.274 0.000 0.856 948 D CB 0.348 41.045 40.800 -0.172 0.000 0.922 948 D HN 0.364 nan 8.370 nan 0.000 0.518 949 N N -0.070 118.539 118.700 -0.152 0.000 2.322 949 N HA 0.028 4.768 4.740 -0.000 0.000 0.186 949 N C 1.453 176.916 175.510 -0.079 0.000 1.037 949 N CA 0.642 53.635 53.050 -0.095 0.000 0.869 949 N CB 0.197 38.642 38.487 -0.069 0.000 1.036 949 N HN -0.062 nan 8.380 nan 0.000 0.439 950 K N 0.236 120.583 120.400 -0.089 0.000 1.980 950 K HA 0.107 4.427 4.320 -0.000 0.000 0.208 950 K C 1.226 177.800 176.600 -0.044 0.000 1.043 950 K CA 0.964 57.225 56.287 -0.042 0.000 0.938 950 K CB 0.051 32.526 32.500 -0.041 0.000 0.724 950 K HN 0.049 nan 8.250 nan 0.000 0.438 951 M N 2.023 121.521 119.600 -0.169 0.000 2.776 951 M HA -0.077 4.403 4.480 -0.000 0.000 0.233 951 M C 1.372 177.599 176.300 -0.123 0.000 1.078 951 M CA 0.831 56.015 55.300 -0.193 0.000 1.058 951 M CB -0.724 31.501 32.600 -0.625 0.000 1.611 951 M HN 0.081 nan 8.290 nan 0.000 0.541 952 K N 1.475 121.816 120.400 -0.099 0.000 1.987 952 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 952 K C 2.000 178.595 176.600 -0.008 0.000 1.051 952 K CA 1.745 57.989 56.287 -0.072 0.000 0.942 952 K CB -0.813 31.650 32.500 -0.063 0.000 0.722 952 K HN 0.303 nan 8.250 nan 0.000 0.444 953 V N 2.630 122.575 119.914 0.052 0.000 2.295 953 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 953 V C 2.283 178.512 176.094 0.226 0.000 1.049 953 V CA 2.502 64.845 62.300 0.071 0.000 1.024 953 V CB -0.507 31.386 31.823 0.116 0.000 0.648 953 V HN 0.543 nan 8.190 nan 0.000 0.447 954 E N 0.528 120.958 120.200 0.384 0.000 2.265 954 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 954 E C 2.123 178.953 176.600 0.384 0.000 0.996 954 E CA 1.555 58.245 56.400 0.484 0.000 0.832 954 E CB -0.519 29.346 29.700 0.275 0.000 0.756 954 E HN 0.738 nan 8.360 nan 0.000 0.491 955 K N 1.615 122.206 120.400 0.318 0.000 2.103 955 K HA -0.149 4.170 4.320 -0.000 0.000 0.204 955 K C 2.108 178.864 176.600 0.260 0.000 1.052 955 K CA 1.109 57.644 56.287 0.412 0.000 0.945 955 K CB 0.068 32.763 32.500 0.324 0.000 0.722 955 K HN -0.127 nan 8.250 nan 0.000 0.443 956 K N 1.210 121.690 120.400 0.133 0.000 2.152 956 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 956 K C 1.833 178.545 176.600 0.188 0.000 1.048 956 K CA 1.109 57.422 56.287 0.044 0.000 0.933 956 K CB -0.103 32.283 32.500 -0.191 0.000 0.721 956 K HN 0.161 nan 8.250 nan 0.000 0.447 957 I N 0.346 121.099 120.570 0.305 0.000 2.188 957 I HA -0.170 4.000 4.170 -0.000 0.000 0.237 957 I C 2.197 178.516 176.117 0.337 0.000 1.073 957 I CA 1.069 62.613 61.300 0.408 0.000 1.359 957 I CB -1.066 37.242 38.000 0.513 0.000 1.083 957 I HN 0.048 nan 8.210 nan 0.000 0.412 958 I N 0.408 121.182 120.570 0.340 0.000 2.194 958 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 958 I C 2.775 178.983 176.117 0.151 0.000 1.093 958 I CA 1.250 62.674 61.300 0.206 0.000 1.355 958 I CB -0.597 37.462 38.000 0.099 0.000 1.046 958 I HN 0.199 nan 8.210 nan 0.000 0.413 959 R N 0.807 121.485 120.500 0.297 0.000 2.091 959 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 959 R C 2.250 178.648 176.300 0.163 0.000 1.136 959 R CA 1.643 57.918 56.100 0.292 0.000 0.959 959 R CB -0.583 29.834 30.300 0.194 0.000 0.856 959 R HN 0.409 nan 8.270 nan 0.000 0.437 960 L N 0.154 121.483 121.223 0.176 0.000 2.044 960 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 960 L C 2.517 179.467 176.870 0.133 0.000 1.075 960 L CA 0.817 55.756 54.840 0.165 0.000 0.747 960 L CB -0.410 41.782 42.059 0.222 0.000 0.903 960 L HN 0.148 nan 8.230 nan 0.000 0.435 961 L N 0.237 121.538 121.223 0.129 0.000 2.079 961 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 961 L C 2.235 179.089 176.870 -0.026 0.000 1.081 961 L CA 1.367 56.260 54.840 0.088 0.000 0.752 961 L CB -0.343 41.783 42.059 0.112 0.000 0.896 961 L HN 0.385 nan 8.230 nan 0.000 0.433 962 I N -3.952 116.527 120.570 -0.151 0.000 3.883 962 I HA 0.091 4.261 4.170 -0.000 0.000 0.326 962 I C 0.800 176.921 176.117 0.007 0.000 1.283 962 I CA -0.441 60.602 61.300 -0.429 0.000 1.161 962 I CB -0.448 37.196 38.000 -0.594 0.000 1.012 962 I HN 0.056 nan 8.210 nan 0.000 0.421 963 D N 2.516 122.987 120.400 0.118 0.000 2.515 963 D HA -0.148 4.492 4.640 -0.000 0.000 0.232 963 D C 0.735 177.249 176.300 0.356 0.000 1.157 963 D CA 0.773 54.888 54.000 0.191 0.000 0.871 963 D CB 0.523 41.409 40.800 0.143 0.000 1.200 963 D HN 0.411 nan 8.370 nan 0.000 0.466 964 H N 1.281 120.440 119.070 0.148 0.000 2.546 964 H HA -0.059 4.497 4.556 -0.000 0.000 0.277 964 H C -0.079 175.312 175.328 0.106 0.000 1.004 964 H CA 0.061 56.201 56.048 0.153 0.000 1.231 964 H CB 0.502 30.325 29.762 0.101 0.000 1.382 964 H HN 0.308 nan 8.280 nan 0.000 0.580 965 D N 0.935 121.462 120.400 0.211 0.000 2.373 965 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 965 D C -1.363 175.008 176.300 0.120 0.000 1.091 965 D CA -2.569 51.512 54.000 0.135 0.000 0.840 965 D CB 1.387 42.250 40.800 0.106 0.000 1.060 965 D HN 0.022 nan 8.370 nan 0.000 0.502 966 P HA -0.231 nan 4.420 nan 0.000 0.214 966 P C 0.548 177.891 177.300 0.072 0.000 1.169 966 P CA 1.414 64.562 63.100 0.080 0.000 0.908 966 P CB 0.135 31.862 31.700 0.044 0.000 0.791 967 N N -0.538 118.198 118.700 0.060 0.000 2.588 967 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 967 N C 1.421 176.967 175.510 0.061 0.000 1.094 967 N CA 0.464 53.545 53.050 0.052 0.000 0.921 967 N CB -0.255 38.260 38.487 0.046 0.000 0.959 967 N HN 0.316 nan 8.380 nan 0.000 0.448 968 K N 0.279 120.724 120.400 0.076 0.000 2.373 968 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 968 K C -0.154 176.505 176.600 0.097 0.000 1.025 968 K CA -0.091 56.246 56.287 0.082 0.000 1.115 968 K CB 0.582 33.133 32.500 0.086 0.000 0.858 968 K HN 0.026 nan 8.250 nan 0.000 0.525 969 R N 1.987 122.545 120.500 0.097 0.000 2.294 969 R HA 0.232 4.572 4.340 -0.000 0.000 0.319 969 R C -2.419 173.934 176.300 0.089 0.000 0.984 969 R CA -1.912 54.252 56.100 0.108 0.000 0.861 969 R CB 1.081 31.454 30.300 0.122 0.000 1.104 969 R HN 0.010 nan 8.270 nan 0.000 0.451 970 P HA 0.055 nan 4.420 nan 0.000 0.272 970 P C -0.274 177.061 177.300 0.058 0.000 1.240 970 P CA -0.266 62.871 63.100 0.061 0.000 0.791 970 P CB 0.763 32.500 31.700 0.061 0.000 0.978 971 G N -0.818 108.002 108.800 0.033 0.000 2.462 971 G HA2 0.420 4.380 3.960 -0.000 0.000 0.319 971 G HA3 0.420 4.380 3.960 -0.000 0.000 0.319 971 G C 1.085 176.002 174.900 0.028 0.000 1.171 971 G CA -0.117 45.012 45.100 0.048 0.000 0.920 971 G HN 0.491 nan 8.290 nan 0.000 0.499 972 A N 0.785 123.632 122.820 0.045 0.000 1.940 972 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 972 A C 2.316 179.871 177.584 -0.048 0.000 1.176 972 A CA 2.183 54.204 52.037 -0.025 0.000 0.631 972 A CB -0.352 18.619 19.000 -0.049 0.000 0.814 972 A HN 0.623 nan 8.150 nan 0.000 0.446 973 R N -0.571 119.916 120.500 -0.020 0.000 2.115 973 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 973 R C 1.966 178.235 176.300 -0.052 0.000 1.100 973 R CA 2.284 58.366 56.100 -0.029 0.000 0.980 973 R CB -1.120 29.176 30.300 -0.007 0.000 0.875 973 R HN 0.411 nan 8.270 nan 0.000 0.445 974 T N 0.933 115.455 114.554 -0.052 0.000 2.770 974 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 974 T C 1.479 176.090 174.700 -0.148 0.000 1.039 974 T CA 1.225 63.271 62.100 -0.090 0.000 1.142 974 T CB -0.269 68.558 68.868 -0.068 0.000 0.868 974 T HN 0.093 nan 8.240 nan 0.000 0.435 975 L N 0.677 121.832 121.223 -0.114 0.000 2.127 975 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 975 L C 2.083 178.874 176.870 -0.133 0.000 1.089 975 L CA 1.365 56.133 54.840 -0.120 0.000 0.757 975 L CB -0.573 41.470 42.059 -0.027 0.000 0.899 975 L HN 0.262 nan 8.230 nan 0.000 0.434 976 L N -0.950 120.203 121.223 -0.116 0.000 1.993 976 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 976 L C 0.702 177.503 176.870 -0.115 0.000 1.074 976 L CA 0.612 55.393 54.840 -0.098 0.000 0.746 976 L CB -0.476 41.538 42.059 -0.074 0.000 0.896 976 L HN 0.206 nan 8.230 nan 0.000 0.435 977 N N 0.621 119.250 118.700 -0.118 0.000 2.814 977 N HA -0.029 4.711 4.740 -0.000 0.000 0.304 977 N C 0.558 175.943 175.510 -0.208 0.000 1.211 977 N CA 0.606 53.581 53.050 -0.124 0.000 1.158 977 N CB 0.211 38.642 38.487 -0.094 0.000 1.458 977 N HN 0.320 nan 8.380 nan 0.000 0.519 978 S N -2.061 113.487 115.700 -0.252 0.000 2.560 978 S HA 0.209 4.678 4.470 -0.000 0.000 0.281 978 S C 1.287 175.733 174.600 -0.256 0.000 1.075 978 S CA 0.318 58.247 58.200 -0.452 0.000 1.295 978 S CB 0.182 62.807 63.200 -0.958 0.000 1.156 978 S HN 0.407 nan 8.310 nan 0.000 0.627 979 G N 0.726 109.472 108.800 -0.090 0.000 2.189 979 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 979 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 979 G C 0.526 175.530 174.900 0.172 0.000 0.975 979 G CA 0.558 45.678 45.100 0.033 0.000 0.644 979 G HN 0.472 nan 8.290 nan 0.000 0.537 980 W N -0.168 121.110 121.300 -0.037 0.000 2.519 980 W HA 0.463 5.123 4.660 -0.000 0.000 0.266 980 W C 1.237 177.668 176.519 -0.145 0.000 1.253 980 W CA 0.382 57.702 57.345 -0.040 0.000 1.274 980 W CB -0.445 29.028 29.460 0.022 0.000 1.114 980 W HN 0.236 nan 8.180 nan 0.000 0.596 981 L N 0.164 121.396 121.223 0.016 0.000 2.387 981 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 981 L C -1.913 174.784 176.870 -0.288 0.000 1.059 981 L CA -1.918 52.738 54.840 -0.307 0.000 0.801 981 L CB -0.556 41.386 42.059 -0.195 0.000 1.223 981 L HN -0.434 nan 8.230 nan 0.000 0.456 982 P HA 0.212 nan 4.420 nan 0.000 0.276 982 P C -0.364 176.858 177.300 -0.129 0.000 1.230 982 P CA -0.489 62.452 63.100 -0.265 0.000 0.776 982 P CB 0.805 32.304 31.700 -0.334 0.000 0.888 983 V N 0.260 120.136 119.914 -0.063 0.000 3.799 983 V HA 0.543 4.662 4.120 -0.000 0.000 0.273 983 V C 0.181 176.273 176.094 -0.002 0.000 0.973 983 V CA -0.331 61.954 62.300 -0.025 0.000 0.979 983 V CB -0.429 31.387 31.823 -0.012 0.000 1.242 983 V HN 0.546 nan 8.190 nan 0.000 0.426 984 K N 0.000 120.407 120.400 0.011 0.000 2.780 984 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 984 K CA 0.000 56.302 56.287 0.024 0.000 0.838 984 K CB 0.000 32.518 32.500 0.031 0.000 1.064 984 K HN 0.000 nan 8.250 nan 0.000 0.543