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 3gqi_1_B DATA FIRST_RESID 545 DATA SEQUENCE HSSEKWFHGK LGAGRDGRHI AERLLTEYCI ETGAPDGSFL VRESETFVGD DATA SEQUENCE YTLSFWRNGK VQHCRIHSRQ DAGTPKFFLT DNLVFDSLYD LITHYQQVPL DATA SEQUENCE RCNEFEMRLS EPVPQTNAHE SKEWYHASLT RAQAEHMLMR VPRDGAFLVR DATA SEQUENCE KRNEPNSYAI SFRAEGKIKH CRVQQEGQTV MLGNSEFDSL VDLISYYEKH DATA SEQUENCE PLYRKMKLRY PINEEALEKI GTAEPD 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 545 H HA 0.000 nan 4.556 nan 0.000 0.296 545 H C 0.000 175.222 175.328 -0.177 0.000 0.993 545 H CA 0.000 55.984 56.048 -0.107 0.000 1.023 545 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 546 S N 0.732 116.263 115.700 -0.282 0.000 2.437 546 S HA 0.545 5.018 4.470 0.005 0.000 0.305 546 S C 0.168 174.637 174.600 -0.220 0.000 1.109 546 S CA 0.006 57.954 58.200 -0.420 0.000 1.099 546 S CB 1.268 63.814 63.200 -1.089 0.000 1.004 546 S HN 1.042 nan 8.310 nan 0.000 0.475 547 S N 3.554 119.141 115.700 -0.189 0.000 2.406 547 S HA 0.296 4.769 4.470 0.005 0.000 0.224 547 S C 0.551 175.086 174.600 -0.109 0.000 1.426 547 S CA -0.580 57.564 58.200 -0.093 0.000 1.179 547 S CB -0.831 62.312 63.200 -0.094 0.000 1.042 547 S HN 0.927 nan 8.310 nan 0.000 0.479 548 E N 3.618 123.823 120.200 0.009 0.000 3.425 548 E HA -0.446 3.907 4.350 0.005 0.000 0.407 548 E C 0.455 176.919 176.600 -0.227 0.000 1.572 548 E CA 1.562 57.948 56.400 -0.023 0.000 1.556 548 E CB -1.453 28.224 29.700 -0.038 0.000 1.586 548 E HN 0.720 nan 8.360 nan 0.000 0.451 549 K N -1.204 119.061 120.400 -0.225 0.000 3.589 549 K HA -0.260 4.064 4.320 0.005 0.000 0.169 549 K C 1.291 177.733 176.600 -0.263 0.000 1.280 549 K CA 2.216 58.291 56.287 -0.354 0.000 0.471 549 K CB -2.051 29.992 32.500 -0.762 0.000 0.686 549 K HN 0.780 nan 8.250 nan 0.000 0.691 550 W N 0.856 122.169 121.300 0.021 0.000 2.905 550 W HA 0.211 4.872 4.660 0.002 0.000 0.251 550 W C 0.542 177.048 176.519 -0.021 0.000 1.305 550 W CA -0.280 56.969 57.345 -0.160 0.000 1.465 550 W CB -0.363 28.822 29.460 -0.460 0.000 1.122 550 W HN 0.139 nan 8.180 nan 0.000 0.659 551 F N 3.192 122.984 119.950 -0.263 0.000 2.439 551 F HA 0.206 4.736 4.527 0.004 0.000 0.356 551 F C 1.383 177.267 175.800 0.140 0.000 1.161 551 F CA -0.384 57.588 58.000 -0.047 0.000 1.151 551 F CB 0.031 38.805 39.000 -0.377 0.000 1.222 551 F HN -0.087 nan 8.300 nan 0.000 0.558 552 H N 3.821 122.641 119.070 -0.416 0.000 2.520 552 H HA 0.217 4.775 4.556 0.003 0.000 0.279 552 H C 1.722 176.707 175.328 -0.572 0.000 0.990 552 H CA 0.068 55.881 56.048 -0.391 0.000 1.288 552 H CB 0.252 29.896 29.762 -0.198 0.000 1.446 552 H HN 0.846 nan 8.280 nan 0.000 0.538 553 G N 1.620 109.981 108.800 -0.732 0.000 2.509 553 G HA2 -0.346 3.617 3.960 0.005 0.000 0.259 553 G HA3 -0.346 3.617 3.960 0.005 0.000 0.259 553 G C -0.235 174.561 174.900 -0.172 0.000 1.169 553 G CA -0.013 44.765 45.100 -0.537 0.000 0.953 553 G HN 0.318 nan 8.290 nan 0.000 0.563 554 K N 0.869 121.203 120.400 -0.111 0.000 2.368 554 K HA 0.580 4.903 4.320 0.005 0.000 0.282 554 K C 0.017 176.567 176.600 -0.083 0.000 1.035 554 K CA 0.069 56.313 56.287 -0.072 0.000 0.973 554 K CB 0.046 32.516 32.500 -0.050 0.000 0.957 554 K HN 0.504 nan 8.250 nan 0.000 0.474 555 L N 3.515 124.696 121.223 -0.070 0.000 2.333 555 L HA 0.459 4.802 4.340 0.005 0.000 0.280 555 L C 0.777 177.602 176.870 -0.075 0.000 1.004 555 L CA -0.780 54.014 54.840 -0.076 0.000 0.820 555 L CB 1.817 43.845 42.059 -0.052 0.000 1.247 555 L HN 0.925 nan 8.230 nan 0.000 0.416 556 G N 2.717 111.461 108.800 -0.093 0.000 2.221 556 G HA2 -0.101 3.862 3.960 0.005 0.000 0.265 556 G HA3 -0.101 3.862 3.960 0.005 0.000 0.265 556 G C 0.758 175.613 174.900 -0.075 0.000 1.041 556 G CA 0.362 45.412 45.100 -0.083 0.000 0.807 556 G HN 1.505 nan 8.290 nan 0.000 0.502 557 A N -1.629 121.143 122.820 -0.081 0.000 2.704 557 A HA 0.343 4.666 4.320 0.005 0.000 0.299 557 A C 2.473 180.024 177.584 -0.055 0.000 1.507 557 A CA 1.675 53.671 52.037 -0.068 0.000 0.776 557 A CB -1.322 17.635 19.000 -0.072 0.000 1.027 557 A HN 2.891 nan 8.150 nan 0.000 0.475 558 G N -3.795 104.972 108.800 -0.055 0.000 2.199 558 G HA2 0.269 4.232 3.960 0.005 0.000 0.254 558 G HA3 0.269 4.232 3.960 0.005 0.000 0.254 558 G C 0.453 175.323 174.900 -0.051 0.000 0.982 558 G CA 1.457 46.527 45.100 -0.051 0.000 0.632 558 G HN 2.534 nan 8.290 nan 0.000 0.529 559 R N -0.084 120.386 120.500 -0.049 0.000 2.407 559 R HA 0.786 5.129 4.340 0.005 0.000 0.303 559 R C 0.895 177.176 176.300 -0.033 0.000 0.981 559 R CA 1.198 57.273 56.100 -0.042 0.000 0.905 559 R CB -0.381 29.896 30.300 -0.039 0.000 1.099 559 R HN 2.072 nan 8.270 nan 0.000 0.459 560 D N 0.584 120.968 120.400 -0.028 0.000 2.704 560 D HA -0.113 4.530 4.640 0.005 0.000 0.232 560 D C 1.376 177.679 176.300 0.006 0.000 1.183 560 D CA 1.938 55.938 54.000 -0.001 0.000 0.647 560 D CB -1.535 39.289 40.800 0.040 0.000 1.013 560 D HN 1.510 nan 8.370 nan 0.000 0.415 561 G N -0.785 107.996 108.800 -0.031 0.000 2.432 561 G HA2 -0.139 3.824 3.960 0.005 0.000 0.219 561 G HA3 -0.139 3.824 3.960 0.005 0.000 0.219 561 G C 1.567 176.440 174.900 -0.045 0.000 1.135 561 G CA 1.497 46.572 45.100 -0.041 0.000 0.767 561 G HN 0.882 nan 8.290 nan 0.000 0.550 562 R N -0.596 119.863 120.500 -0.067 0.000 2.055 562 R HA -0.085 4.258 4.340 0.005 0.000 0.228 562 R C 2.320 178.634 176.300 0.023 0.000 1.143 562 R CA 1.569 57.596 56.100 -0.122 0.000 0.945 562 R CB -0.700 29.488 30.300 -0.188 0.000 0.841 562 R HN 0.391 nan 8.270 nan 0.000 0.429 563 H N 0.720 119.767 119.070 -0.039 0.000 2.289 563 H HA -0.110 4.450 4.556 0.007 0.000 0.296 563 H C 1.946 177.282 175.328 0.013 0.000 1.091 563 H CA 2.498 58.547 56.048 0.001 0.000 1.274 563 H CB -0.312 29.444 29.762 -0.010 0.000 1.364 563 H HN 0.253 nan 8.280 nan 0.000 0.490 564 I N -0.180 120.393 120.570 0.005 0.000 2.335 564 I HA -0.288 3.885 4.170 0.005 0.000 0.251 564 I C 2.523 178.614 176.117 -0.045 0.000 1.129 564 I CA 1.127 62.391 61.300 -0.060 0.000 1.402 564 I CB -0.382 37.595 38.000 -0.038 0.000 1.069 564 I HN 0.395 nan 8.210 nan 0.000 0.424 565 A N 0.015 122.836 122.820 0.002 0.000 2.016 565 A HA -0.107 4.216 4.320 0.005 0.000 0.217 565 A C 2.153 179.790 177.584 0.088 0.000 1.162 565 A CA 0.914 52.982 52.037 0.052 0.000 0.662 565 A CB -0.285 18.757 19.000 0.069 0.000 0.812 565 A HN 0.405 nan 8.150 nan 0.000 0.450 566 E N -0.058 120.188 120.200 0.077 0.000 2.046 566 E HA -0.185 4.168 4.350 0.005 0.000 0.190 566 E C 2.259 178.892 176.600 0.054 0.000 0.982 566 E CA 1.233 57.698 56.400 0.108 0.000 0.800 566 E CB -0.212 29.557 29.700 0.114 0.000 0.756 566 E HN 0.775 nan 8.360 nan 0.000 0.449 567 R N 1.260 121.722 120.500 -0.063 0.000 2.120 567 R HA -0.087 4.256 4.340 0.005 0.000 0.234 567 R C 2.280 178.576 176.300 -0.006 0.000 1.123 567 R CA 1.044 57.109 56.100 -0.059 0.000 0.975 567 R CB -0.568 29.644 30.300 -0.147 0.000 0.866 567 R HN 0.161 nan 8.270 nan 0.000 0.446 568 L N 0.460 121.680 121.223 -0.005 0.000 2.141 568 L HA -0.019 4.324 4.340 0.005 0.000 0.209 568 L C 2.041 178.932 176.870 0.035 0.000 1.094 568 L CA 1.154 55.997 54.840 0.005 0.000 0.763 568 L CB 0.033 42.087 42.059 -0.008 0.000 0.908 568 L HN 0.294 nan 8.230 nan 0.000 0.437 569 L N -1.587 119.678 121.223 0.069 0.000 2.249 569 L HA -0.061 4.282 4.340 0.005 0.000 0.207 569 L C 2.323 179.175 176.870 -0.031 0.000 1.090 569 L CA 0.779 55.672 54.840 0.088 0.000 0.802 569 L CB -0.372 41.818 42.059 0.217 0.000 0.947 569 L HN 0.209 nan 8.230 nan 0.000 0.453 570 T N -0.048 114.543 114.554 0.062 0.000 2.588 570 T HA -0.226 4.127 4.350 0.005 0.000 0.261 570 T C 1.616 176.229 174.700 -0.145 0.000 1.069 570 T CA 1.774 63.876 62.100 0.003 0.000 1.172 570 T CB -0.328 68.663 68.868 0.205 0.000 0.863 570 T HN 0.503 nan 8.240 nan 0.000 0.408 571 E N 0.343 120.527 120.200 -0.027 0.000 2.209 571 E HA -0.239 4.114 4.350 0.005 0.000 0.196 571 E C 2.087 178.652 176.600 -0.058 0.000 0.993 571 E CA 1.235 57.618 56.400 -0.029 0.000 0.819 571 E CB -0.577 29.131 29.700 0.014 0.000 0.745 571 E HN 0.686 nan 8.360 nan 0.000 0.477 572 Y N 0.949 121.149 120.300 -0.166 0.000 2.184 572 Y HA -0.127 4.434 4.550 0.018 0.000 0.290 572 Y C 2.242 177.982 175.900 -0.266 0.000 1.129 572 Y CA 1.573 59.574 58.100 -0.165 0.000 1.144 572 Y CB -0.380 38.006 38.460 -0.124 0.000 0.995 572 Y HN 0.155 nan 8.280 nan 0.000 0.513 573 C N 0.179 119.247 119.300 -0.387 0.000 2.466 573 C HA -0.104 4.359 4.460 0.005 0.000 0.278 573 C C 2.694 177.339 174.990 -0.575 0.000 1.288 573 C CA 0.440 59.038 59.018 -0.701 0.000 1.722 573 C CB -1.203 25.605 27.740 -1.552 0.000 2.017 573 C HN 0.592 nan 8.230 nan 0.000 0.488 574 I N 1.539 121.820 120.570 -0.482 0.000 2.151 574 I HA -0.209 3.964 4.170 0.005 0.000 0.243 574 I C 2.414 178.432 176.117 -0.165 0.000 1.080 574 I CA 1.878 63.058 61.300 -0.200 0.000 1.339 574 I CB -1.477 36.474 38.000 -0.081 0.000 1.039 574 I HN 0.544 nan 8.210 nan 0.000 0.409 575 E N 0.454 120.533 120.200 -0.202 0.000 2.001 575 E HA -0.146 4.207 4.350 0.005 0.000 0.193 575 E C 1.863 178.332 176.600 -0.218 0.000 0.994 575 E CA 1.759 58.054 56.400 -0.175 0.000 0.815 575 E CB -0.331 29.271 29.700 -0.165 0.000 0.770 575 E HN 0.375 nan 8.360 nan 0.000 0.453 576 T N 0.188 114.527 114.554 -0.359 0.000 3.118 576 T HA -0.008 4.345 4.350 0.005 0.000 0.269 576 T C 1.076 175.633 174.700 -0.238 0.000 1.166 576 T CA 0.728 62.613 62.100 -0.358 0.000 1.073 576 T CB -0.526 67.946 68.868 -0.660 0.000 0.884 576 T HN 0.508 nan 8.240 nan 0.000 0.550 577 G N 1.689 110.369 108.800 -0.200 0.000 2.371 577 G HA2 -0.065 3.898 3.960 0.005 0.000 0.299 577 G HA3 -0.065 3.898 3.960 0.005 0.000 0.299 577 G C 0.160 175.008 174.900 -0.086 0.000 1.014 577 G CA -0.157 44.880 45.100 -0.106 0.000 1.097 577 G HN 0.945 nan 8.290 nan 0.000 0.512 578 A N 0.935 123.663 122.820 -0.154 0.000 2.462 578 A HA 0.679 5.002 4.320 0.005 0.000 0.243 578 A C -0.530 177.101 177.584 0.079 0.000 1.076 578 A CA -0.386 51.611 52.037 -0.066 0.000 0.773 578 A CB 0.466 19.391 19.000 -0.125 0.000 1.010 578 A HN 0.476 nan 8.150 nan 0.000 0.493 579 P HA 0.199 nan 4.420 nan 0.000 0.276 579 P C -0.885 176.579 177.300 0.274 0.000 1.252 579 P CA -0.559 62.646 63.100 0.175 0.000 0.802 579 P CB 0.632 32.403 31.700 0.119 0.000 1.035 580 D N -0.001 120.545 120.400 0.243 0.000 2.455 580 D HA 0.259 4.902 4.640 0.005 0.000 0.241 580 D C 1.427 177.831 176.300 0.174 0.000 1.138 580 D CA 1.445 55.586 54.000 0.235 0.000 0.877 580 D CB 0.369 41.235 40.800 0.110 0.000 1.187 580 D HN 0.749 nan 8.370 nan 0.000 0.451 581 G N 1.466 110.385 108.800 0.198 0.000 2.184 581 G HA2 -0.234 3.729 3.960 0.005 0.000 0.206 581 G HA3 -0.234 3.729 3.960 0.005 0.000 0.206 581 G C 0.379 175.471 174.900 0.319 0.000 0.995 581 G CA -0.096 45.077 45.100 0.122 0.000 0.651 581 G HN 0.482 nan 8.290 nan 0.000 0.511 582 S N 0.786 116.723 115.700 0.395 0.000 2.533 582 S HA 0.631 5.104 4.470 0.005 0.000 0.282 582 S C -0.099 174.795 174.600 0.490 0.000 1.304 582 S CA 0.737 59.171 58.200 0.389 0.000 1.063 582 S CB 0.334 63.726 63.200 0.319 0.000 0.881 582 S HN 1.345 nan 8.310 nan 0.000 0.493 583 F N 1.231 121.277 119.950 0.160 0.000 2.745 583 F HA 0.858 5.386 4.527 0.002 0.000 0.316 583 F C -1.680 174.161 175.800 0.069 0.000 1.155 583 F CA -1.716 56.367 58.000 0.139 0.000 0.937 583 F CB 0.827 39.895 39.000 0.114 0.000 1.361 583 F HN 0.435 nan 8.300 nan 0.000 0.472 584 L N -0.287 120.999 121.223 0.106 0.000 2.582 584 L HA 0.877 5.220 4.340 0.005 0.000 0.257 584 L C -2.032 174.949 176.870 0.185 0.000 0.974 584 L CA -1.061 53.713 54.840 -0.109 0.000 0.851 584 L CB 1.801 43.462 42.059 -0.663 0.000 1.424 584 L HN 0.608 nan 8.230 nan 0.000 0.412 585 V N 2.120 122.205 119.914 0.285 0.000 2.384 585 V HA 0.757 4.880 4.120 0.005 0.000 0.287 585 V C -0.030 176.233 176.094 0.283 0.000 1.020 585 V CA -0.351 62.183 62.300 0.390 0.000 0.850 585 V CB 1.279 33.484 31.823 0.636 0.000 0.987 585 V HN 0.988 nan 8.190 nan 0.000 0.436 586 R N 2.846 123.495 120.500 0.247 0.000 2.939 586 R HA 0.734 5.077 4.340 0.005 0.000 0.254 586 R C -0.629 175.815 176.300 0.240 0.000 1.123 586 R CA -0.973 55.220 56.100 0.154 0.000 1.020 586 R CB 1.944 32.277 30.300 0.055 0.000 1.206 586 R HN 0.513 nan 8.270 nan 0.000 0.491 587 E N 0.716 120.964 120.200 0.079 0.000 2.373 587 E HA 0.066 4.419 4.350 0.005 0.000 0.263 587 E C -0.657 175.905 176.600 -0.064 0.000 1.073 587 E CA -0.186 56.168 56.400 -0.078 0.000 0.894 587 E CB 1.341 30.983 29.700 -0.097 0.000 1.008 587 E HN 0.432 nan 8.360 nan 0.000 0.420 588 S N 1.488 117.126 115.700 -0.104 0.000 2.537 588 S HA 0.043 4.516 4.470 0.005 0.000 0.275 588 S C 0.689 175.248 174.600 -0.068 0.000 1.272 588 S CA -0.526 57.653 58.200 -0.036 0.000 1.050 588 S CB 0.717 63.946 63.200 0.048 0.000 0.961 588 S HN 0.432 nan 8.310 nan 0.000 0.496 589 E N 2.993 123.138 120.200 -0.092 0.000 2.102 589 E HA -0.007 4.346 4.350 0.005 0.000 0.190 589 E C 1.867 178.357 176.600 -0.183 0.000 0.971 589 E CA 1.047 57.374 56.400 -0.121 0.000 0.821 589 E CB -0.607 29.020 29.700 -0.123 0.000 0.777 589 E HN 0.734 nan 8.360 nan 0.000 0.460 590 T N 0.644 115.026 114.554 -0.286 0.000 2.770 590 T HA -0.015 4.338 4.350 0.005 0.000 0.263 590 T C 0.585 174.862 174.700 -0.705 0.000 1.039 590 T CA 0.783 62.531 62.100 -0.587 0.000 1.142 590 T CB -0.155 68.169 68.868 -0.906 0.000 0.868 590 T HN -0.010 nan 8.240 nan 0.000 0.435 591 F N 2.215 122.134 119.950 -0.052 0.000 2.318 591 F HA 0.443 4.973 4.527 0.004 0.000 0.356 591 F C -0.064 175.700 175.800 -0.061 0.000 1.109 591 F CA -1.110 56.863 58.000 -0.044 0.000 1.234 591 F CB 0.013 38.988 39.000 -0.042 0.000 1.545 591 F HN -0.237 nan 8.300 nan 0.000 0.534 592 V N 2.760 122.696 119.914 0.036 0.000 2.625 592 V HA 0.168 4.291 4.120 0.005 0.000 0.305 592 V C 1.172 177.273 176.094 0.011 0.000 1.055 592 V CA 1.724 64.023 62.300 -0.001 0.000 1.209 592 V CB 0.112 31.926 31.823 -0.015 0.000 0.877 592 V HN 1.077 nan 8.190 nan 0.000 0.489 593 G N 3.657 112.434 108.800 -0.039 0.000 2.313 593 G HA2 -0.177 3.786 3.960 0.005 0.000 0.215 593 G HA3 -0.177 3.786 3.960 0.005 0.000 0.215 593 G C 0.127 174.980 174.900 -0.078 0.000 1.023 593 G CA 0.125 45.203 45.100 -0.037 0.000 0.626 593 G HN 0.622 nan 8.290 nan 0.000 0.503 594 D N -0.513 119.853 120.400 -0.056 0.000 2.478 594 D HA 0.668 5.311 4.640 0.005 0.000 0.274 594 D C -0.001 176.170 176.300 -0.214 0.000 1.234 594 D CA 0.067 54.048 54.000 -0.032 0.000 1.069 594 D CB 0.557 41.359 40.800 0.005 0.000 1.113 594 D HN 0.225 nan 8.370 nan 0.000 0.571 595 Y N -1.086 119.273 120.300 0.098 0.000 2.686 595 Y HA 0.444 4.997 4.550 0.005 0.000 0.330 595 Y C 0.184 176.120 175.900 0.060 0.000 1.082 595 Y CA -0.476 57.697 58.100 0.121 0.000 1.158 595 Y CB 1.994 40.560 38.460 0.177 0.000 1.333 595 Y HN 0.026 nan 8.280 nan 0.000 0.519 596 T N 2.078 116.795 114.554 0.271 0.000 2.952 596 T HA 0.380 4.733 4.350 0.005 0.000 0.305 596 T C -1.926 172.883 174.700 0.182 0.000 1.064 596 T CA -0.562 61.633 62.100 0.158 0.000 1.008 596 T CB 1.488 70.413 68.868 0.096 0.000 1.078 596 T HN 0.406 nan 8.240 nan 0.000 0.459 597 L N 2.936 124.244 121.223 0.143 0.000 2.276 597 L HA 0.703 5.046 4.340 0.005 0.000 0.286 597 L C -0.453 176.536 176.870 0.198 0.000 1.024 597 L CA 0.158 55.098 54.840 0.165 0.000 0.826 597 L CB 0.917 43.021 42.059 0.076 0.000 1.211 597 L HN 0.579 nan 8.230 nan 0.000 0.422 598 S N 5.280 121.111 115.700 0.218 0.000 2.475 598 S HA 0.826 5.299 4.470 0.005 0.000 0.298 598 S C -0.781 173.924 174.600 0.175 0.000 1.119 598 S CA -0.353 57.926 58.200 0.132 0.000 1.085 598 S CB 0.886 64.245 63.200 0.266 0.000 1.028 598 S HN 0.525 nan 8.310 nan 0.000 0.489 599 F N -0.685 119.334 119.950 0.116 0.000 2.685 599 F HA 0.660 5.188 4.527 0.002 0.000 0.315 599 F C -1.463 174.455 175.800 0.196 0.000 1.126 599 F CA -1.706 56.405 58.000 0.184 0.000 0.950 599 F CB 0.785 39.867 39.000 0.136 0.000 1.360 599 F HN 0.601 nan 8.300 nan 0.000 0.469 600 W N 3.482 125.019 121.300 0.394 0.000 2.391 600 W HA 0.648 5.309 4.660 0.001 0.000 0.311 600 W C -1.245 175.460 176.519 0.311 0.000 1.087 600 W CA -0.777 56.720 57.345 0.254 0.000 1.209 600 W CB 1.572 31.147 29.460 0.193 0.000 1.273 600 W HN 0.812 nan 8.180 nan 0.000 0.482 601 R N 6.488 126.783 120.500 -0.343 0.000 2.695 601 R HA 0.084 4.427 4.340 0.005 0.000 0.288 601 R C -0.489 175.577 176.300 -0.390 0.000 1.344 601 R CA -0.246 55.737 56.100 -0.196 0.000 1.005 601 R CB 0.057 30.422 30.300 0.108 0.000 1.233 601 R HN 0.723 nan 8.270 nan 0.000 0.442 602 N N 2.956 121.459 118.700 -0.328 0.000 2.681 602 N HA -0.176 4.567 4.740 0.005 0.000 0.259 602 N C 0.445 175.759 175.510 -0.327 0.000 1.066 602 N CA 1.442 54.360 53.050 -0.219 0.000 0.717 602 N CB -0.753 37.661 38.487 -0.122 0.000 0.885 602 N HN 1.129 nan 8.380 nan 0.000 0.547 603 G N -0.386 108.143 108.800 -0.452 0.000 2.180 603 G HA2 -0.359 3.604 3.960 0.005 0.000 0.263 603 G HA3 -0.359 3.604 3.960 0.005 0.000 0.263 603 G C 0.029 174.505 174.900 -0.706 0.000 0.989 603 G CA 1.340 46.239 45.100 -0.336 0.000 0.692 603 G HN 0.723 nan 8.290 nan 0.000 0.526 604 K N -0.560 119.216 120.400 -1.041 0.000 2.464 604 K HA 0.633 4.956 4.320 0.005 0.000 0.253 604 K C -0.731 175.428 176.600 -0.734 0.000 0.933 604 K CA -0.821 55.058 56.287 -0.680 0.000 0.801 604 K CB 2.477 34.766 32.500 -0.352 0.000 1.271 604 K HN 0.368 nan 8.250 nan 0.000 0.430 605 V N 4.418 124.085 119.914 -0.411 0.000 2.383 605 V HA 0.368 4.491 4.120 0.005 0.000 0.275 605 V C -1.166 174.580 176.094 -0.581 0.000 1.036 605 V CA -0.061 62.055 62.300 -0.308 0.000 0.889 605 V CB 1.340 33.156 31.823 -0.011 0.000 0.985 605 V HN 0.846 nan 8.190 nan 0.000 0.459 606 Q N 5.588 124.846 119.800 -0.903 0.000 2.345 606 Q HA 0.595 4.938 4.340 0.005 0.000 0.268 606 Q C -1.358 173.856 176.000 -1.310 0.000 1.054 606 Q CA -0.785 54.387 55.803 -1.052 0.000 0.835 606 Q CB 2.243 30.541 28.738 -0.733 0.000 1.339 606 Q HN 0.805 nan 8.270 nan 0.000 0.447 607 H N -0.082 118.749 119.070 -0.398 0.000 2.492 607 H HA 0.453 5.013 4.556 0.006 0.000 0.345 607 H C -1.005 174.265 175.328 -0.098 0.000 1.136 607 H CA -0.710 55.198 56.048 -0.233 0.000 1.202 607 H CB 1.722 31.425 29.762 -0.100 0.000 1.524 607 H HN 0.543 nan 8.280 nan 0.000 0.506 608 C N 3.854 123.213 119.300 0.098 0.000 2.441 608 C HA 0.356 4.819 4.460 0.005 0.000 0.318 608 C C 0.394 175.400 174.990 0.026 0.000 1.222 608 C CA -0.766 58.304 59.018 0.087 0.000 1.474 608 C CB 0.527 28.347 27.740 0.134 0.000 2.125 608 C HN 0.939 nan 8.230 nan 0.000 0.479 609 R N 4.966 125.435 120.500 -0.051 0.000 2.347 609 R HA 0.466 4.809 4.340 0.005 0.000 0.304 609 R C -0.753 175.345 176.300 -0.337 0.000 1.072 609 R CA 0.023 56.001 56.100 -0.204 0.000 0.980 609 R CB 0.324 30.399 30.300 -0.375 0.000 0.986 609 R HN 0.792 nan 8.270 nan 0.000 0.448 610 I N 6.291 126.718 120.570 -0.239 0.000 2.347 610 I HA 0.178 4.351 4.170 0.005 0.000 0.283 610 I C 0.217 176.165 176.117 -0.281 0.000 1.058 610 I CA -0.722 60.471 61.300 -0.179 0.000 1.202 610 I CB 0.603 38.639 38.000 0.060 0.000 1.386 610 I HN 0.531 nan 8.210 nan 0.000 0.475 611 H N 3.728 122.527 119.070 -0.452 0.000 2.790 611 H HA 0.187 4.746 4.556 0.006 0.000 0.358 611 H C 0.046 175.007 175.328 -0.613 0.000 1.103 611 H CA 0.153 55.785 56.048 -0.693 0.000 1.426 611 H CB 1.523 30.493 29.762 -1.319 0.000 1.424 611 H HN 0.438 nan 8.280 nan 0.000 0.599 612 S N 1.745 117.302 115.700 -0.237 0.000 2.526 612 S HA 0.521 4.994 4.470 0.005 0.000 0.293 612 S C -0.620 173.894 174.600 -0.144 0.000 1.092 612 S CA -0.895 57.139 58.200 -0.276 0.000 0.980 612 S CB 1.593 64.739 63.200 -0.089 0.000 1.048 612 S HN 0.740 nan 8.310 nan 0.000 0.483 613 R N 2.720 123.127 120.500 -0.155 0.000 2.512 613 R HA 0.304 4.647 4.340 0.005 0.000 0.291 613 R C -0.611 175.651 176.300 -0.063 0.000 1.097 613 R CA -0.372 55.713 56.100 -0.026 0.000 0.940 613 R CB 0.941 31.302 30.300 0.102 0.000 1.198 613 R HN 0.729 nan 8.270 nan 0.000 0.429 614 Q N 3.308 123.088 119.800 -0.033 0.000 2.268 614 Q HA 0.133 4.476 4.340 0.005 0.000 0.289 614 Q C -0.728 175.272 176.000 0.000 0.000 0.893 614 Q CA -0.235 55.557 55.803 -0.018 0.000 1.057 614 Q CB 0.988 29.727 28.738 0.001 0.000 1.173 614 Q HN 0.632 nan 8.270 nan 0.000 0.449 615 D N 1.308 121.708 120.400 -0.000 0.000 2.259 615 D HA 0.057 4.700 4.640 0.005 0.000 0.216 615 D C 0.801 177.101 176.300 0.000 0.000 0.961 615 D CA 0.791 54.793 54.000 0.002 0.000 0.878 615 D CB 0.469 41.270 40.800 0.002 0.000 1.009 615 D HN 0.451 nan 8.370 nan 0.000 0.490 616 A N 0.606 123.424 122.820 -0.003 0.000 2.223 616 A HA 0.349 4.672 4.320 0.005 0.000 0.222 616 A C 1.704 179.291 177.584 0.005 0.000 1.317 616 A CA 1.122 53.157 52.037 -0.003 0.000 0.985 616 A CB -0.955 18.040 19.000 -0.009 0.000 0.858 616 A HN 0.311 nan 8.150 nan 0.000 0.496 617 G N -0.946 107.859 108.800 0.009 0.000 2.609 617 G HA2 -0.321 3.643 3.960 0.005 0.000 0.235 617 G HA3 -0.321 3.643 3.960 0.005 0.000 0.235 617 G C 0.618 175.531 174.900 0.023 0.000 1.177 617 G CA 0.841 45.950 45.100 0.016 0.000 0.707 617 G HN 0.895 nan 8.290 nan 0.000 0.513 618 T N 4.845 119.413 114.554 0.023 0.000 2.875 618 T HA 0.589 4.942 4.350 0.005 0.000 0.284 618 T C -2.032 172.682 174.700 0.023 0.000 0.995 618 T CA -0.572 61.551 62.100 0.037 0.000 1.060 618 T CB 2.461 71.357 68.868 0.046 0.000 0.967 618 T HN 0.383 nan 8.240 nan 0.000 0.476 619 P HA 0.400 nan 4.420 nan 0.000 0.272 619 P C -0.861 176.367 177.300 -0.119 0.000 1.223 619 P CA -0.573 62.490 63.100 -0.062 0.000 0.784 619 P CB 0.745 32.471 31.700 0.044 0.000 0.923 620 K N 1.582 121.776 120.400 -0.343 0.000 2.422 620 K HA 0.657 4.980 4.320 0.005 0.000 0.251 620 K C -1.139 175.190 176.600 -0.452 0.000 0.933 620 K CA -0.390 55.794 56.287 -0.171 0.000 0.798 620 K CB 1.232 33.751 32.500 0.032 0.000 1.238 620 K HN 0.303 nan 8.250 nan 0.000 0.428 621 F N 3.723 123.855 119.950 0.303 0.000 2.556 621 F HA 0.664 5.194 4.527 0.006 0.000 0.314 621 F C -0.575 175.483 175.800 0.431 0.000 1.106 621 F CA -0.813 57.332 58.000 0.241 0.000 0.911 621 F CB 1.384 40.490 39.000 0.176 0.000 1.190 621 F HN 0.424 nan 8.300 nan 0.000 0.448 622 F N 0.573 120.735 119.950 0.353 0.000 2.719 622 F HA 0.568 5.098 4.527 0.005 0.000 0.309 622 F C -1.476 174.474 175.800 0.250 0.000 1.138 622 F CA -1.123 57.049 58.000 0.286 0.000 0.943 622 F CB 0.930 40.008 39.000 0.129 0.000 1.304 622 F HN 0.150 nan 8.300 nan 0.000 0.445 623 L N 0.705 122.151 121.223 0.371 0.000 2.642 623 L HA 0.283 4.626 4.340 0.005 0.000 0.233 623 L C 0.586 177.645 176.870 0.316 0.000 1.077 623 L CA 1.084 56.043 54.840 0.197 0.000 0.879 623 L CB -0.213 41.785 42.059 -0.103 0.000 1.151 623 L HN 0.963 nan 8.230 nan 0.000 0.495 624 T N -3.995 110.777 114.554 0.363 0.000 2.901 624 T HA 0.323 4.676 4.350 0.005 0.000 0.293 624 T C 0.397 175.176 174.700 0.131 0.000 1.084 624 T CA -0.326 61.914 62.100 0.233 0.000 1.008 624 T CB 2.222 71.194 68.868 0.174 0.000 1.170 624 T HN 0.038 nan 8.240 nan 0.000 0.509 625 D N -0.017 120.379 120.400 -0.006 0.000 2.363 625 D HA -0.047 4.596 4.640 0.005 0.000 0.220 625 D C 1.019 177.210 176.300 -0.182 0.000 0.994 625 D CA 0.567 54.462 54.000 -0.175 0.000 0.890 625 D CB -0.504 40.209 40.800 -0.144 0.000 0.906 625 D HN 0.689 nan 8.370 nan 0.000 0.530 626 N N -0.865 117.776 118.700 -0.098 0.000 2.236 626 N HA 0.131 4.874 4.740 0.005 0.000 0.196 626 N C -0.523 174.908 175.510 -0.132 0.000 1.114 626 N CA -0.327 52.661 53.050 -0.103 0.000 0.859 626 N CB 0.413 38.869 38.487 -0.051 0.000 0.982 626 N HN 0.037 nan 8.380 nan 0.000 0.493 627 L N 0.929 122.066 121.223 -0.142 0.000 2.476 627 L HA 0.568 4.911 4.340 0.005 0.000 0.269 627 L C -1.355 175.272 176.870 -0.405 0.000 0.965 627 L CA -0.948 53.730 54.840 -0.271 0.000 0.845 627 L CB 2.184 44.159 42.059 -0.140 0.000 1.259 627 L HN -0.090 nan 8.230 nan 0.000 0.403 628 V N 4.067 123.563 119.914 -0.697 0.000 2.876 628 V HA 0.643 4.767 4.120 0.005 0.000 0.312 628 V C -0.913 174.636 176.094 -0.908 0.000 1.085 628 V CA -0.694 61.257 62.300 -0.581 0.000 0.945 628 V CB 2.191 33.860 31.823 -0.257 0.000 1.017 628 V HN 0.478 nan 8.190 nan 0.000 0.428 629 F N 0.237 120.297 119.950 0.184 0.000 2.603 629 F HA 0.516 5.048 4.527 0.007 0.000 0.317 629 F C 0.905 176.863 175.800 0.263 0.000 1.066 629 F CA -0.970 57.137 58.000 0.178 0.000 0.941 629 F CB 1.382 40.475 39.000 0.156 0.000 1.291 629 F HN 0.430 nan 8.300 nan 0.000 0.472 630 D N 0.325 120.968 120.400 0.404 0.000 2.349 630 D HA 0.051 4.694 4.640 0.005 0.000 0.224 630 D C 0.053 176.611 176.300 0.431 0.000 1.029 630 D CA 0.732 54.938 54.000 0.344 0.000 0.879 630 D CB 0.265 41.198 40.800 0.222 0.000 0.906 630 D HN 0.444 nan 8.370 nan 0.000 0.528 631 S N -1.414 114.535 115.700 0.415 0.000 2.567 631 S HA 0.263 4.736 4.470 0.005 0.000 0.270 631 S C 0.594 175.052 174.600 -0.235 0.000 1.152 631 S CA -0.793 57.468 58.200 0.101 0.000 0.835 631 S CB 0.889 64.156 63.200 0.113 0.000 1.115 631 S HN -0.080 nan 8.310 nan 0.000 0.459 632 L N 0.397 121.191 121.223 -0.714 0.000 2.127 632 L HA -0.067 4.277 4.340 0.005 0.000 0.211 632 L C 2.310 179.041 176.870 -0.232 0.000 1.089 632 L CA 1.775 56.252 54.840 -0.605 0.000 0.757 632 L CB -0.638 41.047 42.059 -0.623 0.000 0.899 632 L HN 0.848 nan 8.230 nan 0.000 0.434 633 Y N 1.277 121.509 120.300 -0.114 0.000 2.089 633 Y HA -0.303 4.250 4.550 0.005 0.000 0.282 633 Y C 2.398 178.255 175.900 -0.072 0.000 1.139 633 Y CA 1.905 60.025 58.100 0.033 0.000 1.123 633 Y CB -0.252 38.251 38.460 0.071 0.000 0.980 633 Y HN 0.195 nan 8.280 nan 0.000 0.493 634 D N 0.311 120.707 120.400 -0.005 0.000 2.218 634 D HA -0.198 4.445 4.640 0.005 0.000 0.204 634 D C 2.217 178.221 176.300 -0.492 0.000 0.976 634 D CA 1.386 55.322 54.000 -0.107 0.000 0.853 634 D CB -0.361 40.539 40.800 0.168 0.000 0.939 634 D HN 0.476 nan 8.370 nan 0.000 0.481 635 L N -0.037 120.836 121.223 -0.583 0.000 2.049 635 L HA -0.112 4.231 4.340 0.005 0.000 0.203 635 L C 2.161 178.684 176.870 -0.579 0.000 1.074 635 L CA 0.768 55.029 54.840 -0.965 0.000 0.749 635 L CB -0.065 41.752 42.059 -0.404 0.000 0.907 635 L HN -0.163 nan 8.230 nan 0.000 0.439 636 I N 0.084 120.317 120.570 -0.561 0.000 2.179 636 I HA -0.292 3.881 4.170 0.005 0.000 0.242 636 I C 2.443 178.240 176.117 -0.534 0.000 1.088 636 I CA 1.782 62.692 61.300 -0.650 0.000 1.357 636 I CB -0.693 36.690 38.000 -1.029 0.000 1.051 636 I HN 0.267 nan 8.210 nan 0.000 0.409 637 T N -0.444 113.767 114.554 -0.571 0.000 2.597 637 T HA -0.328 4.025 4.350 0.005 0.000 0.267 637 T C 2.004 176.502 174.700 -0.337 0.000 1.053 637 T CA 2.085 63.902 62.100 -0.472 0.000 1.165 637 T CB -0.585 67.941 68.868 -0.569 0.000 0.863 637 T HN 0.448 nan 8.240 nan 0.000 0.427 638 H N 0.122 118.928 119.070 -0.441 0.000 2.289 638 H HA -0.140 4.420 4.556 0.006 0.000 0.296 638 H C 1.695 176.764 175.328 -0.431 0.000 1.091 638 H CA 1.811 57.611 56.048 -0.414 0.000 1.274 638 H CB -0.587 28.841 29.762 -0.558 0.000 1.364 638 H HN 0.484 nan 8.280 nan 0.000 0.490 639 Y N 1.209 121.347 120.300 -0.270 0.000 2.619 639 Y HA -0.027 4.525 4.550 0.003 0.000 0.308 639 Y C 2.634 178.317 175.900 -0.361 0.000 1.192 639 Y CA 0.424 58.358 58.100 -0.277 0.000 1.319 639 Y CB 0.120 38.434 38.460 -0.244 0.000 1.030 639 Y HN 0.376 nan 8.280 nan 0.000 0.517 640 Q N -0.970 118.661 119.800 -0.281 0.000 2.165 640 Q HA -0.122 4.221 4.340 0.005 0.000 0.197 640 Q C 1.670 177.545 176.000 -0.208 0.000 0.952 640 Q CA 0.912 56.578 55.803 -0.229 0.000 0.848 640 Q CB 0.158 28.786 28.738 -0.184 0.000 0.931 640 Q HN 0.426 nan 8.270 nan 0.000 0.470 641 Q N -0.126 119.510 119.800 -0.273 0.000 2.061 641 Q HA 0.026 4.369 4.340 0.005 0.000 0.195 641 Q C 0.319 176.144 176.000 -0.292 0.000 0.967 641 Q CA 0.652 56.304 55.803 -0.251 0.000 0.829 641 Q CB 0.369 28.953 28.738 -0.257 0.000 0.900 641 Q HN 0.044 nan 8.270 nan 0.000 0.450 642 V N 2.880 122.506 119.914 -0.480 0.000 2.439 642 V HA 0.254 4.377 4.120 0.005 0.000 0.282 642 V C -2.152 173.755 176.094 -0.311 0.000 1.039 642 V CA -1.991 60.042 62.300 -0.444 0.000 0.913 642 V CB 1.106 32.513 31.823 -0.693 0.000 0.983 642 V HN 0.097 nan 8.190 nan 0.000 0.460 643 P HA 0.129 nan 4.420 nan 0.000 0.278 643 P C -0.740 176.600 177.300 0.067 0.000 1.270 643 P CA -0.146 62.918 63.100 -0.061 0.000 0.800 643 P CB 0.485 32.154 31.700 -0.052 0.000 1.142 644 L N 0.630 121.885 121.223 0.052 0.000 2.345 644 L HA 0.369 4.713 4.340 0.005 0.000 0.274 644 L C 0.269 177.168 176.870 0.049 0.000 0.999 644 L CA -0.342 54.559 54.840 0.102 0.000 0.849 644 L CB 0.906 42.939 42.059 -0.043 0.000 1.220 644 L HN 0.182 nan 8.230 nan 0.000 0.422 645 R N 2.749 123.302 120.500 0.088 0.000 2.216 645 R HA 0.427 4.770 4.340 0.005 0.000 0.332 645 R C -0.144 176.190 176.300 0.056 0.000 1.056 645 R CA -0.426 55.708 56.100 0.056 0.000 0.901 645 R CB 0.701 31.037 30.300 0.060 0.000 1.039 645 R HN 0.723 nan 8.270 nan 0.000 0.456 646 C N 0.526 119.850 119.300 0.040 0.000 3.704 646 C HA 0.454 4.917 4.460 0.005 0.000 0.338 646 C C 1.334 176.344 174.990 0.034 0.000 3.585 646 C CA -0.835 58.209 59.018 0.044 0.000 1.633 646 C CB 0.539 28.310 27.740 0.051 0.000 4.025 646 C HN 0.647 nan 8.230 nan 0.000 0.531 647 N N 1.211 119.931 118.700 0.033 0.000 2.109 647 N HA -0.042 4.701 4.740 0.005 0.000 0.188 647 N C 1.588 177.109 175.510 0.019 0.000 1.034 647 N CA 1.566 54.632 53.050 0.025 0.000 0.846 647 N CB -0.295 38.208 38.487 0.026 0.000 1.010 647 N HN 0.675 nan 8.380 nan 0.000 0.425 648 E N -0.176 120.035 120.200 0.019 0.000 1.984 648 E HA -0.067 4.286 4.350 0.005 0.000 0.203 648 E C 1.037 177.642 176.600 0.008 0.000 0.998 648 E CA 1.570 57.977 56.400 0.012 0.000 0.865 648 E CB -0.650 29.057 29.700 0.013 0.000 0.806 648 E HN 0.291 nan 8.360 nan 0.000 0.504 649 F N 0.381 120.335 119.950 0.005 0.000 3.305 649 F HA 0.475 5.005 4.527 0.005 0.000 0.330 649 F C 0.258 176.055 175.800 -0.006 0.000 1.233 649 F CA -0.554 57.445 58.000 -0.001 0.000 0.962 649 F CB 0.343 39.339 39.000 -0.007 0.000 1.540 649 F HN 0.082 nan 8.300 nan 0.000 0.524 650 E N 0.716 120.907 120.200 -0.016 0.000 2.284 650 E HA 0.736 5.089 4.350 0.005 0.000 0.255 650 E C -0.726 175.839 176.600 -0.058 0.000 1.052 650 E CA -0.540 55.844 56.400 -0.026 0.000 0.904 650 E CB 2.961 32.649 29.700 -0.020 0.000 1.217 650 E HN 1.204 nan 8.360 nan 0.000 0.438 651 M N 0.477 120.027 119.600 -0.084 0.000 2.361 651 M HA 0.237 4.720 4.480 0.005 0.000 0.274 651 M C -2.052 174.155 176.300 -0.154 0.000 1.035 651 M CA -0.237 54.983 55.300 -0.134 0.000 0.907 651 M CB 1.780 34.250 32.600 -0.216 0.000 1.971 651 M HN 0.628 nan 8.290 nan 0.000 0.494 652 R N 3.923 124.343 120.500 -0.132 0.000 2.312 652 R HA 0.636 4.979 4.340 0.005 0.000 0.311 652 R C -0.739 175.463 176.300 -0.164 0.000 1.004 652 R CA -0.704 55.313 56.100 -0.139 0.000 0.902 652 R CB 1.234 31.467 30.300 -0.112 0.000 1.073 652 R HN 0.647 nan 8.270 nan 0.000 0.457 653 L N 2.631 123.716 121.223 -0.231 0.000 2.455 653 L HA -0.031 4.312 4.340 0.005 0.000 0.272 653 L C 1.449 178.291 176.870 -0.048 0.000 1.174 653 L CA 0.125 54.819 54.840 -0.243 0.000 0.869 653 L CB 0.856 42.542 42.059 -0.621 0.000 1.130 653 L HN 0.880 nan 8.230 nan 0.000 0.474 654 S N 2.751 118.518 115.700 0.111 0.000 2.400 654 S HA 0.108 4.581 4.470 0.005 0.000 0.170 654 S C 0.178 174.930 174.600 0.253 0.000 0.917 654 S CA -0.377 57.914 58.200 0.151 0.000 1.028 654 S CB -0.047 63.235 63.200 0.136 0.000 0.810 654 S HN 0.699 nan 8.310 nan 0.000 0.504 655 E N 1.907 122.258 120.200 0.252 0.000 2.227 655 E HA 0.618 4.971 4.350 0.005 0.000 0.268 655 E C -3.152 173.476 176.600 0.046 0.000 0.907 655 E CA -2.655 53.857 56.400 0.186 0.000 0.786 655 E CB 1.266 31.047 29.700 0.134 0.000 1.191 655 E HN 0.090 nan 8.360 nan 0.000 0.411 656 P HA -0.035 nan 4.420 nan 0.000 0.273 656 P C -0.813 176.369 177.300 -0.197 0.000 1.252 656 P CA -0.214 62.665 63.100 -0.368 0.000 0.809 656 P CB 0.428 32.072 31.700 -0.093 0.000 1.017 657 V N 0.590 120.378 119.914 -0.210 0.000 2.711 657 V HA 0.316 4.439 4.120 0.005 0.000 0.304 657 V C -2.381 173.652 176.094 -0.102 0.000 1.097 657 V CA -1.660 60.470 62.300 -0.284 0.000 0.906 657 V CB 1.967 33.594 31.823 -0.326 0.000 1.015 657 V HN 0.460 nan 8.190 nan 0.000 0.427 658 P HA 0.231 nan 4.420 nan 0.000 0.273 658 P C -0.686 176.445 177.300 -0.281 0.000 1.250 658 P CA -0.352 62.662 63.100 -0.145 0.000 0.793 658 P CB 0.423 32.067 31.700 -0.093 0.000 1.011 659 Q N -0.041 119.528 119.800 -0.385 0.000 3.006 659 Q HA 0.080 4.423 4.340 0.005 0.000 0.260 659 Q C 0.838 176.678 176.000 -0.267 0.000 1.356 659 Q CA -0.014 55.469 55.803 -0.534 0.000 1.070 659 Q CB -0.416 27.997 28.738 -0.543 0.000 1.507 659 Q HN 0.510 nan 8.270 nan 0.000 0.568 660 T N -2.079 112.356 114.554 -0.198 0.000 3.072 660 T HA -0.036 4.317 4.350 0.005 0.000 0.266 660 T C 0.953 175.533 174.700 -0.199 0.000 1.127 660 T CA 0.840 62.893 62.100 -0.079 0.000 1.107 660 T CB 0.143 69.016 68.868 0.009 0.000 0.910 660 T HN 0.260 nan 8.240 nan 0.000 0.513 661 N N 0.408 118.901 118.700 -0.344 0.000 2.171 661 N HA 0.414 5.157 4.740 0.005 0.000 0.212 661 N C 1.881 177.005 175.510 -0.643 0.000 1.184 661 N CA 0.615 53.350 53.050 -0.524 0.000 0.888 661 N CB 0.260 38.576 38.487 -0.285 0.000 1.038 661 N HN 0.492 nan 8.380 nan 0.000 0.517 662 A N 1.757 124.280 122.820 -0.496 0.000 1.997 662 A HA -0.236 4.087 4.320 0.005 0.000 0.221 662 A C 1.794 179.140 177.584 -0.396 0.000 1.172 662 A CA 1.538 53.357 52.037 -0.364 0.000 0.645 662 A CB -0.968 17.890 19.000 -0.236 0.000 0.813 662 A HN 0.554 nan 8.150 nan 0.000 0.454 663 H N -1.391 117.487 119.070 -0.320 0.000 2.502 663 H HA 0.084 4.642 4.556 0.004 0.000 0.283 663 H C 1.172 176.064 175.328 -0.727 0.000 1.015 663 H CA 0.997 56.730 56.048 -0.524 0.000 1.298 663 H CB -0.480 28.982 29.762 -0.500 0.000 1.411 663 H HN 0.624 nan 8.280 nan 0.000 0.556 664 E N 1.040 120.795 120.200 -0.741 0.000 2.510 664 E HA -0.032 4.321 4.350 0.005 0.000 0.202 664 E C 0.884 177.372 176.600 -0.187 0.000 1.072 664 E CA 0.654 56.844 56.400 -0.349 0.000 0.883 664 E CB 0.223 29.761 29.700 -0.270 0.000 0.818 664 E HN 0.442 nan 8.360 nan 0.000 0.548 665 S N -0.306 115.229 115.700 -0.274 0.000 2.604 665 S HA 0.075 4.548 4.470 0.005 0.000 0.235 665 S C 0.347 174.773 174.600 -0.290 0.000 1.043 665 S CA -0.331 57.736 58.200 -0.221 0.000 0.997 665 S CB 0.648 63.734 63.200 -0.190 0.000 0.956 665 S HN 0.005 nan 8.310 nan 0.000 0.535 666 K N 2.402 122.524 120.400 -0.462 0.000 2.319 666 K HA 0.173 4.496 4.320 0.005 0.000 0.265 666 K C 0.901 177.115 176.600 -0.643 0.000 1.000 666 K CA 0.110 55.975 56.287 -0.703 0.000 0.943 666 K CB 0.467 32.101 32.500 -1.444 0.000 0.950 666 K HN 0.320 nan 8.250 nan 0.000 0.485 667 E N 1.634 121.515 120.200 -0.533 0.000 2.077 667 E HA -0.159 4.194 4.350 0.005 0.000 0.193 667 E C 1.757 178.194 176.600 -0.272 0.000 0.989 667 E CA 1.357 57.568 56.400 -0.314 0.000 0.800 667 E CB -0.067 29.548 29.700 -0.142 0.000 0.746 667 E HN 0.735 nan 8.360 nan 0.000 0.452 668 W N 0.502 121.765 121.300 -0.062 0.000 2.595 668 W HA -0.005 4.657 4.660 0.004 0.000 0.257 668 W C 0.587 177.166 176.519 0.100 0.000 1.267 668 W CA -0.419 56.886 57.345 -0.066 0.000 1.300 668 W CB -0.743 28.586 29.460 -0.217 0.000 1.120 668 W HN -0.072 nan 8.180 nan 0.000 0.618 669 Y N 3.175 123.387 120.300 -0.147 0.000 2.335 669 Y HA 0.262 4.815 4.550 0.006 0.000 0.331 669 Y C -0.691 175.105 175.900 -0.173 0.000 1.094 669 Y CA -0.237 57.875 58.100 0.020 0.000 1.253 669 Y CB 0.267 38.566 38.460 -0.268 0.000 1.203 669 Y HN -0.122 nan 8.280 nan 0.000 0.508 670 H N 3.581 122.246 119.070 -0.675 0.000 2.538 670 H HA 0.585 5.143 4.556 0.005 0.000 0.353 670 H C 0.199 175.064 175.328 -0.771 0.000 1.109 670 H CA -0.126 55.602 56.048 -0.534 0.000 1.192 670 H CB 2.181 31.800 29.762 -0.238 0.000 1.555 670 H HN 0.709 nan 8.280 nan 0.000 0.518 671 A N 1.887 124.500 122.820 -0.344 0.000 1.997 671 A HA 0.115 4.438 4.320 0.005 0.000 0.212 671 A C 0.779 178.344 177.584 -0.033 0.000 1.178 671 A CA 0.781 52.728 52.037 -0.149 0.000 0.698 671 A CB 0.348 19.365 19.000 0.027 0.000 0.842 671 A HN 0.422 nan 8.150 nan 0.000 0.458 672 S N 0.118 115.804 115.700 -0.023 0.000 2.389 672 S HA 0.631 5.104 4.470 0.005 0.000 0.201 672 S C -1.250 173.340 174.600 -0.017 0.000 1.422 672 S CA -0.379 57.814 58.200 -0.011 0.000 1.216 672 S CB -0.140 63.059 63.200 -0.002 0.000 1.130 672 S HN 0.300 nan 8.310 nan 0.000 0.465 673 L N 3.539 124.739 121.223 -0.038 0.000 2.439 673 L HA 0.475 4.818 4.340 0.005 0.000 0.270 673 L C 0.039 176.859 176.870 -0.082 0.000 0.972 673 L CA -0.449 54.348 54.840 -0.072 0.000 0.836 673 L CB 2.329 44.306 42.059 -0.136 0.000 1.255 673 L HN 0.437 nan 8.230 nan 0.000 0.404 674 T N 1.932 116.443 114.554 -0.072 0.000 2.860 674 T HA 0.080 4.433 4.350 0.005 0.000 0.299 674 T C 1.241 175.884 174.700 -0.094 0.000 1.045 674 T CA -0.367 61.691 62.100 -0.069 0.000 1.071 674 T CB 1.106 69.946 68.868 -0.047 0.000 0.985 674 T HN 0.704 nan 8.240 nan 0.000 0.537 675 R N 1.869 122.307 120.500 -0.102 0.000 2.083 675 R HA -0.075 4.268 4.340 0.005 0.000 0.237 675 R C 2.368 178.633 176.300 -0.058 0.000 1.137 675 R CA 1.834 57.848 56.100 -0.143 0.000 0.951 675 R CB -1.028 29.207 30.300 -0.108 0.000 0.851 675 R HN 0.553 nan 8.270 nan 0.000 0.434 676 A N 0.757 123.568 122.820 -0.014 0.000 1.902 676 A HA -0.209 4.114 4.320 0.005 0.000 0.217 676 A C 2.275 179.877 177.584 0.031 0.000 1.181 676 A CA 1.584 53.635 52.037 0.024 0.000 0.623 676 A CB -0.676 18.338 19.000 0.024 0.000 0.818 676 A HN 0.574 nan 8.150 nan 0.000 0.443 677 Q N -0.986 118.808 119.800 -0.011 0.000 2.181 677 Q HA -0.158 4.186 4.340 0.005 0.000 0.205 677 Q C 2.186 178.161 176.000 -0.041 0.000 0.980 677 Q CA 1.454 57.239 55.803 -0.031 0.000 0.862 677 Q CB -0.255 28.446 28.738 -0.061 0.000 0.905 677 Q HN 0.706 nan 8.270 nan 0.000 0.429 678 A N 0.249 123.025 122.820 -0.074 0.000 1.911 678 A HA -0.108 4.215 4.320 0.005 0.000 0.212 678 A C 1.697 179.265 177.584 -0.026 0.000 1.189 678 A CA 0.829 52.799 52.037 -0.111 0.000 0.639 678 A CB -0.245 18.645 19.000 -0.183 0.000 0.839 678 A HN 0.328 nan 8.150 nan 0.000 0.449 679 E N -0.880 119.333 120.200 0.021 0.000 2.118 679 E HA -0.236 4.117 4.350 0.005 0.000 0.195 679 E C 1.955 178.578 176.600 0.038 0.000 0.992 679 E CA 1.119 57.555 56.400 0.059 0.000 0.804 679 E CB -0.301 29.443 29.700 0.073 0.000 0.741 679 E HN 0.703 nan 8.360 nan 0.000 0.458 680 H N 0.477 119.534 119.070 -0.022 0.000 2.387 680 H HA -0.061 4.498 4.556 0.005 0.000 0.299 680 H C 1.994 177.308 175.328 -0.023 0.000 1.090 680 H CA 1.343 57.378 56.048 -0.022 0.000 1.332 680 H CB 0.073 29.820 29.762 -0.025 0.000 1.386 680 H HN 0.179 nan 8.280 nan 0.000 0.516 681 M N -0.266 119.416 119.600 0.137 0.000 2.132 681 M HA -0.116 4.368 4.480 0.005 0.000 0.263 681 M C 2.430 178.753 176.300 0.039 0.000 1.065 681 M CA 1.105 56.452 55.300 0.078 0.000 1.122 681 M CB -0.049 32.552 32.600 0.002 0.000 1.365 681 M HN 0.152 nan 8.290 nan 0.000 0.411 682 L N -0.735 120.501 121.223 0.022 0.000 2.478 682 L HA -0.074 4.269 4.340 0.005 0.000 0.223 682 L C 2.359 179.226 176.870 -0.006 0.000 1.140 682 L CA 0.462 55.314 54.840 0.021 0.000 0.842 682 L CB -0.387 41.695 42.059 0.038 0.000 0.953 682 L HN 0.418 nan 8.230 nan 0.000 0.452 683 M N -0.672 118.906 119.600 -0.037 0.000 2.349 683 M HA -0.080 4.403 4.480 0.005 0.000 0.266 683 M C 1.842 178.098 176.300 -0.074 0.000 1.076 683 M CA 1.328 56.576 55.300 -0.086 0.000 1.126 683 M CB 0.097 32.583 32.600 -0.190 0.000 1.392 683 M HN 0.124 nan 8.290 nan 0.000 0.440 684 R N -0.488 119.986 120.500 -0.042 0.000 2.319 684 R HA 0.120 4.463 4.340 0.005 0.000 0.204 684 R C -0.361 175.935 176.300 -0.007 0.000 0.954 684 R CA 0.086 56.178 56.100 -0.014 0.000 1.066 684 R CB 0.261 30.581 30.300 0.033 0.000 0.991 684 R HN 0.102 nan 8.270 nan 0.000 0.486 685 V N 2.390 122.297 119.914 -0.013 0.000 2.276 685 V HA 0.210 4.334 4.120 0.005 0.000 0.268 685 V C -2.333 173.739 176.094 -0.037 0.000 1.032 685 V CA -1.645 60.643 62.300 -0.021 0.000 0.810 685 V CB 1.535 33.352 31.823 -0.010 0.000 1.060 685 V HN -0.061 nan 8.190 nan 0.000 0.446 686 P HA 0.273 nan 4.420 nan 0.000 0.238 686 P C -0.009 177.253 177.300 -0.063 0.000 1.729 686 P CA 0.456 63.530 63.100 -0.042 0.000 1.055 686 P CB -0.047 31.633 31.700 -0.034 0.000 1.980 687 R N 0.476 120.930 120.500 -0.077 0.000 2.766 687 R HA 0.478 4.821 4.340 0.005 0.000 0.270 687 R C -1.301 174.959 176.300 -0.066 0.000 1.035 687 R CA -0.943 55.084 56.100 -0.122 0.000 0.911 687 R CB 1.296 31.423 30.300 -0.288 0.000 1.243 687 R HN -0.049 nan 8.270 nan 0.000 0.460 688 D N -0.565 119.799 120.400 -0.060 0.000 2.481 688 D HA 0.496 5.139 4.640 0.005 0.000 0.246 688 D C 0.496 176.848 176.300 0.087 0.000 1.109 688 D CA 0.486 54.506 54.000 0.035 0.000 0.845 688 D CB 1.761 42.589 40.800 0.045 0.000 1.160 688 D HN 0.738 nan 8.370 nan 0.000 0.534 689 G N 1.267 110.173 108.800 0.177 0.000 2.421 689 G HA2 -0.016 3.947 3.960 0.005 0.000 0.188 689 G HA3 -0.016 3.947 3.960 0.005 0.000 0.188 689 G C 0.539 175.730 174.900 0.486 0.000 1.001 689 G CA -0.131 45.151 45.100 0.304 0.000 0.693 689 G HN 0.782 nan 8.290 nan 0.000 0.479 690 A N 0.409 123.439 122.820 0.350 0.000 2.498 690 A HA 0.747 5.070 4.320 0.005 0.000 0.239 690 A C 0.045 177.931 177.584 0.503 0.000 1.068 690 A CA 1.204 53.469 52.037 0.379 0.000 0.766 690 A CB -0.093 18.988 19.000 0.135 0.000 1.003 690 A HN 1.886 nan 8.150 nan 0.000 0.497 691 F N -0.206 119.872 119.950 0.214 0.000 3.169 691 F HA 0.754 5.284 4.527 0.005 0.000 0.325 691 F C -1.429 174.498 175.800 0.212 0.000 1.175 691 F CA -1.320 56.805 58.000 0.208 0.000 0.887 691 F CB 0.622 39.743 39.000 0.202 0.000 1.457 691 F HN 0.924 nan 8.300 nan 0.000 0.496 692 L N -1.162 120.159 121.223 0.163 0.000 3.020 692 L HA 0.826 5.169 4.340 0.005 0.000 0.273 692 L C -2.032 175.037 176.870 0.332 0.000 1.018 692 L CA -1.105 53.825 54.840 0.151 0.000 0.950 692 L CB 1.552 43.655 42.059 0.074 0.000 1.510 692 L HN 0.668 nan 8.230 nan 0.000 0.404 693 V N 1.167 121.334 119.914 0.422 0.000 2.462 693 V HA 0.668 4.791 4.120 0.005 0.000 0.288 693 V C -0.427 175.829 176.094 0.269 0.000 1.020 693 V CA -0.451 62.074 62.300 0.376 0.000 0.857 693 V CB 1.387 33.511 31.823 0.502 0.000 1.013 693 V HN 0.926 nan 8.190 nan 0.000 0.431 694 R N 3.217 123.799 120.500 0.136 0.000 2.598 694 R HA 0.679 5.022 4.340 0.005 0.000 0.279 694 R C -0.561 175.845 176.300 0.177 0.000 0.984 694 R CA -0.914 55.214 56.100 0.047 0.000 0.999 694 R CB 2.154 32.427 30.300 -0.046 0.000 1.114 694 R HN 0.548 nan 8.270 nan 0.000 0.493 695 K N 2.686 123.180 120.400 0.156 0.000 2.156 695 K HA 0.221 4.544 4.320 0.005 0.000 0.271 695 K C -0.504 176.107 176.600 0.019 0.000 0.995 695 K CA -0.743 55.693 56.287 0.249 0.000 0.890 695 K CB 0.967 33.669 32.500 0.337 0.000 1.073 695 K HN 0.787 nan 8.250 nan 0.000 0.454 696 R N 2.693 123.144 120.500 -0.082 0.000 2.643 696 R HA 0.226 4.569 4.340 0.005 0.000 0.272 696 R C 0.238 176.483 176.300 -0.092 0.000 0.995 696 R CA -0.743 55.308 56.100 -0.082 0.000 1.032 696 R CB 0.315 30.564 30.300 -0.085 0.000 1.126 696 R HN 0.569 nan 8.270 nan 0.000 0.505 697 N N 0.731 119.394 118.700 -0.061 0.000 2.137 697 N HA -0.170 4.573 4.740 0.005 0.000 0.190 697 N C -0.333 175.141 175.510 -0.061 0.000 1.017 697 N CA 1.319 54.339 53.050 -0.049 0.000 0.859 697 N CB -0.147 38.319 38.487 -0.035 0.000 1.002 697 N HN 0.599 nan 8.380 nan 0.000 0.428 698 E N 1.094 121.252 120.200 -0.070 0.000 2.465 698 E HA 0.021 4.374 4.350 0.005 0.000 0.260 698 E C -2.307 174.235 176.600 -0.097 0.000 0.980 698 E CA -1.256 55.102 56.400 -0.070 0.000 0.927 698 E CB 0.343 30.003 29.700 -0.067 0.000 0.934 698 E HN 0.167 nan 8.360 nan 0.000 0.459 699 P HA -0.044 nan 4.420 nan 0.000 0.265 699 P C -1.030 176.211 177.300 -0.100 0.000 1.193 699 P CA 0.180 63.236 63.100 -0.074 0.000 0.765 699 P CB 0.371 32.047 31.700 -0.039 0.000 0.823 700 N N 0.324 118.945 118.700 -0.131 0.000 2.671 700 N HA -0.141 4.602 4.740 0.005 0.000 0.261 700 N C -1.055 174.342 175.510 -0.188 0.000 1.053 700 N CA 1.458 54.431 53.050 -0.129 0.000 0.732 700 N CB -1.646 36.824 38.487 -0.028 0.000 0.887 700 N HN 0.481 nan 8.380 nan 0.000 0.546 701 S N -1.145 114.292 115.700 -0.437 0.000 2.560 701 S HA 0.700 5.174 4.470 0.005 0.000 0.283 701 S C -1.284 172.971 174.600 -0.575 0.000 1.141 701 S CA -1.058 56.942 58.200 -0.334 0.000 0.902 701 S CB 1.420 64.526 63.200 -0.156 0.000 1.104 701 S HN 0.220 nan 8.310 nan 0.000 0.454 702 Y N 0.375 120.693 120.300 0.030 0.000 2.545 702 Y HA 0.850 5.402 4.550 0.003 0.000 0.348 702 Y C 0.230 176.141 175.900 0.019 0.000 1.002 702 Y CA -0.903 57.222 58.100 0.041 0.000 1.039 702 Y CB 2.085 40.593 38.460 0.081 0.000 1.271 702 Y HN 1.114 nan 8.280 nan 0.000 0.467 703 A N 2.062 124.978 122.820 0.160 0.000 2.337 703 A HA 0.860 5.183 4.320 0.005 0.000 0.331 703 A C -1.180 176.456 177.584 0.086 0.000 1.137 703 A CA -0.756 51.318 52.037 0.062 0.000 0.807 703 A CB 0.705 19.674 19.000 -0.051 0.000 1.250 703 A HN 0.713 nan 8.150 nan 0.000 0.468 704 I N 1.839 122.458 120.570 0.082 0.000 2.382 704 I HA 0.262 4.435 4.170 0.005 0.000 0.285 704 I C -0.200 175.984 176.117 0.111 0.000 1.007 704 I CA -0.097 61.298 61.300 0.159 0.000 1.142 704 I CB 1.816 39.935 38.000 0.198 0.000 1.289 704 I HN 0.498 nan 8.210 nan 0.000 0.453 705 S N 6.856 122.608 115.700 0.087 0.000 2.462 705 S HA 0.762 5.236 4.470 0.005 0.000 0.294 705 S C -0.588 174.094 174.600 0.136 0.000 1.144 705 S CA -0.532 57.657 58.200 -0.018 0.000 1.088 705 S CB 0.834 63.986 63.200 -0.080 0.000 1.009 705 S HN 0.463 nan 8.310 nan 0.000 0.484 706 F N -1.387 118.675 119.950 0.186 0.000 2.662 706 F HA 0.858 5.388 4.527 0.005 0.000 0.312 706 F C -0.236 175.627 175.800 0.105 0.000 1.113 706 F CA -1.569 56.530 58.000 0.165 0.000 0.951 706 F CB 0.733 39.809 39.000 0.128 0.000 1.344 706 F HN 0.417 nan 8.300 nan 0.000 0.462 707 R N 0.652 121.365 120.500 0.355 0.000 2.278 707 R HA 0.850 5.193 4.340 0.005 0.000 0.322 707 R C -0.904 175.552 176.300 0.260 0.000 1.058 707 R CA -0.367 55.862 56.100 0.214 0.000 0.991 707 R CB 0.093 30.467 30.300 0.123 0.000 1.140 707 R HN 1.413 nan 8.270 nan 0.000 0.518 708 A N 2.193 125.193 122.820 0.300 0.000 2.288 708 A HA 0.616 4.939 4.320 0.005 0.000 0.320 708 A C 0.015 177.701 177.584 0.170 0.000 1.217 708 A CA -0.386 51.821 52.037 0.283 0.000 0.840 708 A CB 0.384 19.680 19.000 0.495 0.000 1.179 708 A HN 0.870 nan 8.150 nan 0.000 0.504 709 E N 1.371 121.635 120.200 0.107 0.000 2.389 709 E HA -0.245 4.108 4.350 0.005 0.000 0.243 709 E C 0.870 177.498 176.600 0.047 0.000 1.154 709 E CA 1.556 57.993 56.400 0.062 0.000 0.723 709 E CB -2.136 27.599 29.700 0.059 0.000 1.261 709 E HN 2.276 nan 8.360 nan 0.000 0.390 710 G N -1.057 107.769 108.800 0.044 0.000 2.179 710 G HA2 -0.378 3.585 3.960 0.005 0.000 0.257 710 G HA3 -0.378 3.585 3.960 0.005 0.000 0.257 710 G C 0.018 174.928 174.900 0.016 0.000 1.010 710 G CA 1.085 46.198 45.100 0.022 0.000 0.736 710 G HN 0.607 nan 8.290 nan 0.000 0.513 711 K N -0.960 119.458 120.400 0.030 0.000 2.498 711 K HA 0.668 4.991 4.320 0.005 0.000 0.254 711 K C -0.101 176.489 176.600 -0.017 0.000 0.933 711 K CA -0.506 55.782 56.287 0.001 0.000 0.806 711 K CB 1.527 34.028 32.500 0.001 0.000 1.301 711 K HN 1.227 nan 8.250 nan 0.000 0.432 712 I N 2.792 123.316 120.570 -0.077 0.000 2.618 712 I HA 0.470 4.643 4.170 0.005 0.000 0.284 712 I C -0.022 175.899 176.117 -0.327 0.000 1.146 712 I CA 1.258 62.460 61.300 -0.164 0.000 1.425 712 I CB 0.132 38.035 38.000 -0.162 0.000 1.383 712 I HN 0.861 nan 8.210 nan 0.000 0.562 713 K N 5.760 125.863 120.400 -0.495 0.000 2.501 713 K HA 0.594 4.917 4.320 0.005 0.000 0.252 713 K C -1.514 174.434 176.600 -1.087 0.000 0.934 713 K CA -0.564 55.308 56.287 -0.692 0.000 0.797 713 K CB 0.784 33.060 32.500 -0.374 0.000 1.270 713 K HN 0.869 nan 8.250 nan 0.000 0.431 714 H N -1.164 117.512 119.070 -0.656 0.000 2.651 714 H HA 0.792 5.351 4.556 0.005 0.000 0.353 714 H C -0.856 174.259 175.328 -0.354 0.000 1.178 714 H CA -1.133 54.568 56.048 -0.578 0.000 1.224 714 H CB 2.316 31.903 29.762 -0.292 0.000 1.702 714 H HN 0.645 nan 8.280 nan 0.000 0.550 715 C N 1.144 120.441 119.300 -0.005 0.000 2.698 715 C HA 0.365 4.828 4.460 0.005 0.000 0.309 715 C C -0.268 174.754 174.990 0.054 0.000 1.186 715 C CA -0.665 58.403 59.018 0.083 0.000 1.474 715 C CB 1.650 29.534 27.740 0.240 0.000 2.020 715 C HN 0.800 nan 8.230 nan 0.000 0.474 716 R N 1.939 122.460 120.500 0.036 0.000 2.297 716 R HA 0.732 5.075 4.340 0.005 0.000 0.308 716 R C -1.240 175.090 176.300 0.050 0.000 1.029 716 R CA -0.123 55.999 56.100 0.036 0.000 0.929 716 R CB 0.979 31.292 30.300 0.022 0.000 1.046 716 R HN 0.592 nan 8.270 nan 0.000 0.461 717 V N 3.701 123.660 119.914 0.076 0.000 2.588 717 V HA 0.314 4.437 4.120 0.005 0.000 0.304 717 V C -0.779 175.384 176.094 0.116 0.000 1.042 717 V CA -0.799 61.566 62.300 0.108 0.000 0.877 717 V CB 1.877 33.788 31.823 0.147 0.000 0.996 717 V HN 0.655 nan 8.190 nan 0.000 0.425 718 Q N 2.430 122.293 119.800 0.106 0.000 2.321 718 Q HA 0.498 4.841 4.340 0.005 0.000 0.270 718 Q C -0.724 175.338 176.000 0.104 0.000 1.032 718 Q CA -0.544 55.306 55.803 0.078 0.000 0.784 718 Q CB 2.033 30.797 28.738 0.044 0.000 1.264 718 Q HN 0.744 nan 8.270 nan 0.000 0.448 719 Q N 2.406 122.267 119.800 0.101 0.000 2.307 719 Q HA 0.167 4.510 4.340 0.005 0.000 0.259 719 Q C -0.936 175.106 176.000 0.071 0.000 0.998 719 Q CA 0.357 56.232 55.803 0.120 0.000 0.923 719 Q CB 0.761 29.587 28.738 0.147 0.000 1.196 719 Q HN 0.388 nan 8.270 nan 0.000 0.416 720 E N 4.242 124.484 120.200 0.070 0.000 2.561 720 E HA 0.294 4.647 4.350 0.005 0.000 0.225 720 E C 0.441 177.065 176.600 0.040 0.000 1.035 720 E CA 0.240 56.666 56.400 0.044 0.000 0.904 720 E CB 0.692 30.415 29.700 0.037 0.000 1.291 720 E HN 0.953 nan 8.360 nan 0.000 0.444 721 G N 3.285 112.106 108.800 0.035 0.000 3.377 721 G HA2 -0.386 3.578 3.960 0.005 0.000 0.304 721 G HA3 -0.386 3.578 3.960 0.005 0.000 0.304 721 G C 0.735 175.662 174.900 0.044 0.000 1.366 721 G CA 0.336 45.449 45.100 0.022 0.000 1.020 721 G HN 0.430 nan 8.290 nan 0.000 0.621 722 Q N 1.778 121.608 119.800 0.050 0.000 2.135 722 Q HA 0.458 4.801 4.340 0.005 0.000 0.231 722 Q C 0.210 176.273 176.000 0.104 0.000 0.817 722 Q CA 0.971 56.831 55.803 0.094 0.000 1.073 722 Q CB 0.894 29.695 28.738 0.104 0.000 1.176 722 Q HN 1.009 nan 8.270 nan 0.000 0.478 723 T N -2.671 111.936 114.554 0.089 0.000 2.909 723 T HA 0.706 5.059 4.350 0.005 0.000 0.299 723 T C -0.395 174.372 174.700 0.112 0.000 1.073 723 T CA -0.916 61.239 62.100 0.093 0.000 0.999 723 T CB 1.526 70.431 68.868 0.060 0.000 1.098 723 T HN -0.001 nan 8.240 nan 0.000 0.477 724 V N 0.716 120.718 119.914 0.146 0.000 2.472 724 V HA 0.773 4.896 4.120 0.005 0.000 0.290 724 V C -0.339 175.879 176.094 0.208 0.000 1.037 724 V CA -0.940 61.463 62.300 0.171 0.000 0.908 724 V CB 1.212 33.132 31.823 0.161 0.000 0.985 724 V HN 0.919 nan 8.190 nan 0.000 0.454 725 M N 5.534 125.234 119.600 0.167 0.000 2.311 725 M HA 0.504 4.987 4.480 0.005 0.000 0.325 725 M C -0.998 175.401 176.300 0.164 0.000 1.061 725 M CA -0.552 54.841 55.300 0.155 0.000 0.957 725 M CB 1.729 34.380 32.600 0.086 0.000 1.646 725 M HN 0.731 nan 8.290 nan 0.000 0.434 726 L N 3.626 124.974 121.223 0.208 0.000 2.504 726 L HA 0.564 4.907 4.340 0.005 0.000 0.249 726 L C 0.622 177.558 176.870 0.111 0.000 1.120 726 L CA 0.802 55.732 54.840 0.149 0.000 0.997 726 L CB -0.127 42.041 42.059 0.183 0.000 1.349 726 L HN 1.034 nan 8.230 nan 0.000 0.439 727 G N 1.920 110.766 108.800 0.076 0.000 2.559 727 G HA2 -0.466 3.497 3.960 0.005 0.000 0.282 727 G HA3 -0.466 3.497 3.960 0.005 0.000 0.282 727 G C 0.727 175.657 174.900 0.051 0.000 1.177 727 G CA 0.743 45.877 45.100 0.056 0.000 0.960 727 G HN 0.768 nan 8.290 nan 0.000 0.540 728 N N 0.226 118.953 118.700 0.045 0.000 2.333 728 N HA 0.393 5.136 4.740 0.005 0.000 0.178 728 N C 1.517 177.029 175.510 0.003 0.000 1.018 728 N CA 1.931 54.994 53.050 0.021 0.000 0.882 728 N CB -0.229 38.268 38.487 0.016 0.000 0.984 728 N HN 1.258 nan 8.380 nan 0.000 0.434 729 S N -0.064 115.654 115.700 0.030 0.000 2.568 729 S HA 0.296 4.769 4.470 0.005 0.000 0.282 729 S C -0.015 174.541 174.600 -0.074 0.000 1.338 729 S CA -0.240 57.938 58.200 -0.035 0.000 1.045 729 S CB 0.883 64.175 63.200 0.155 0.000 0.873 729 S HN 0.721 nan 8.310 nan 0.000 0.516 730 E N 0.923 120.899 120.200 -0.373 0.000 2.272 730 E HA 0.606 4.959 4.350 0.005 0.000 0.269 730 E C -1.639 174.568 176.600 -0.655 0.000 0.877 730 E CA -0.539 55.690 56.400 -0.286 0.000 0.755 730 E CB 0.839 30.433 29.700 -0.177 0.000 1.192 730 E HN 0.458 nan 8.360 nan 0.000 0.422 731 F N 1.405 121.341 119.950 -0.023 0.000 2.675 731 F HA 0.291 4.821 4.527 0.005 0.000 0.324 731 F C 0.524 176.322 175.800 -0.003 0.000 1.106 731 F CA -0.709 57.273 58.000 -0.029 0.000 0.970 731 F CB 1.462 40.449 39.000 -0.021 0.000 1.385 731 F HN 0.443 nan 8.300 nan 0.000 0.489 732 D N -0.221 120.300 120.400 0.201 0.000 2.289 732 D HA 0.122 4.765 4.640 0.005 0.000 0.207 732 D C 0.029 176.395 176.300 0.109 0.000 0.966 732 D CA 1.111 55.180 54.000 0.116 0.000 0.868 732 D CB 0.276 41.120 40.800 0.073 0.000 0.943 732 D HN 0.430 nan 8.370 nan 0.000 0.514 733 S N -2.038 113.736 115.700 0.122 0.000 2.627 733 S HA 0.173 4.646 4.470 0.005 0.000 0.268 733 S C 0.294 174.927 174.600 0.055 0.000 1.130 733 S CA -0.877 57.377 58.200 0.090 0.000 0.819 733 S CB 0.304 63.545 63.200 0.068 0.000 1.100 733 S HN -0.041 nan 8.310 nan 0.000 0.465 734 L N 1.089 122.315 121.223 0.006 0.000 2.013 734 L HA -0.113 4.230 4.340 0.005 0.000 0.212 734 L C 2.482 179.365 176.870 0.022 0.000 1.073 734 L CA 2.006 56.798 54.840 -0.080 0.000 0.753 734 L CB -0.589 41.284 42.059 -0.311 0.000 0.890 734 L HN 0.734 nan 8.230 nan 0.000 0.432 735 V N -0.544 119.475 119.914 0.175 0.000 2.594 735 V HA -0.293 3.830 4.120 0.005 0.000 0.253 735 V C 1.938 178.076 176.094 0.074 0.000 1.069 735 V CA 1.779 64.204 62.300 0.208 0.000 1.082 735 V CB -0.585 31.349 31.823 0.185 0.000 0.680 735 V HN 0.486 nan 8.190 nan 0.000 0.469 736 D N -0.420 120.004 120.400 0.040 0.000 2.234 736 D HA -0.057 4.587 4.640 0.005 0.000 0.205 736 D C 2.036 178.305 176.300 -0.051 0.000 0.962 736 D CA 0.837 54.864 54.000 0.045 0.000 0.855 736 D CB 0.266 41.130 40.800 0.107 0.000 0.951 736 D HN 0.404 nan 8.370 nan 0.000 0.500 737 L N 0.707 121.792 121.223 -0.229 0.000 2.068 737 L HA -0.111 4.232 4.340 0.005 0.000 0.204 737 L C 2.153 178.832 176.870 -0.317 0.000 1.076 737 L CA 0.677 55.117 54.840 -0.666 0.000 0.753 737 L CB 0.034 41.715 42.059 -0.632 0.000 0.910 737 L HN -0.117 nan 8.230 nan 0.000 0.439 738 I N -0.647 119.763 120.570 -0.268 0.000 2.226 738 I HA -0.257 3.917 4.170 0.005 0.000 0.245 738 I C 2.790 178.802 176.117 -0.176 0.000 1.100 738 I CA 1.529 62.637 61.300 -0.320 0.000 1.374 738 I CB -1.622 35.988 38.000 -0.650 0.000 1.057 738 I HN 0.313 nan 8.210 nan 0.000 0.413 739 S N 0.311 115.962 115.700 -0.082 0.000 2.374 739 S HA -0.287 4.186 4.470 0.005 0.000 0.227 739 S C 2.218 176.780 174.600 -0.064 0.000 1.037 739 S CA 1.622 59.804 58.200 -0.029 0.000 1.024 739 S CB -0.559 62.655 63.200 0.024 0.000 0.861 739 S HN 0.462 nan 8.310 nan 0.000 0.456 740 Y N 0.904 121.084 120.300 -0.201 0.000 2.049 740 Y HA -0.175 4.379 4.550 0.007 0.000 0.277 740 Y C 1.793 177.471 175.900 -0.371 0.000 1.143 740 Y CA 2.115 60.042 58.100 -0.289 0.000 1.115 740 Y CB -0.913 37.317 38.460 -0.383 0.000 0.975 740 Y HN 0.388 nan 8.280 nan 0.000 0.487 741 Y N 0.846 121.053 120.300 -0.155 0.000 2.680 741 Y HA -0.072 4.480 4.550 0.004 0.000 0.303 741 Y C 1.934 177.630 175.900 -0.340 0.000 1.166 741 Y CA 0.983 58.921 58.100 -0.270 0.000 1.344 741 Y CB -0.424 37.899 38.460 -0.229 0.000 1.002 741 Y HN 0.322 nan 8.280 nan 0.000 0.537 742 E N -0.078 119.992 120.200 -0.216 0.000 2.435 742 E HA -0.071 4.283 4.350 0.005 0.000 0.195 742 E C 2.146 178.633 176.600 -0.189 0.000 1.029 742 E CA 0.816 57.097 56.400 -0.199 0.000 0.865 742 E CB 0.198 29.822 29.700 -0.127 0.000 0.833 742 E HN 0.586 nan 8.360 nan 0.000 0.510 743 K N -0.062 120.180 120.400 -0.262 0.000 2.354 743 K HA 0.155 4.478 4.320 0.005 0.000 0.210 743 K C 1.039 177.461 176.600 -0.296 0.000 1.184 743 K CA 0.741 56.872 56.287 -0.261 0.000 0.880 743 K CB -0.761 31.565 32.500 -0.290 0.000 1.328 743 K HN 0.303 nan 8.250 nan 0.000 0.466 744 H N 1.118 119.895 119.070 -0.489 0.000 2.607 744 H HA 0.587 5.146 4.556 0.005 0.000 0.367 744 H C -2.510 172.726 175.328 -0.154 0.000 1.181 744 H CA -1.756 54.045 56.048 -0.412 0.000 1.402 744 H CB 0.158 29.449 29.762 -0.785 0.000 1.474 744 H HN 0.291 nan 8.280 nan 0.000 0.596 745 P HA 0.065 nan 4.420 nan 0.000 0.275 745 P C 0.770 178.174 177.300 0.173 0.000 1.227 745 P CA -0.291 62.822 63.100 0.022 0.000 0.781 745 P CB 0.942 32.641 31.700 -0.001 0.000 0.906 746 L N 2.948 124.190 121.223 0.032 0.000 2.537 746 L HA 0.286 4.629 4.340 0.005 0.000 0.224 746 L C -0.658 176.168 176.870 -0.075 0.000 1.065 746 L CA 1.110 55.876 54.840 -0.123 0.000 0.860 746 L CB -0.051 41.728 42.059 -0.467 0.000 1.086 746 L HN 0.366 nan 8.230 nan 0.000 0.482 747 Y N 1.461 121.625 120.300 -0.227 0.000 2.252 747 Y HA 0.298 4.851 4.550 0.005 0.000 0.318 747 Y C -0.322 175.530 175.900 -0.080 0.000 1.220 747 Y CA -1.289 56.725 58.100 -0.144 0.000 1.207 747 Y CB 0.381 38.731 38.460 -0.184 0.000 1.244 747 Y HN 0.168 nan 8.280 nan 0.000 0.404 748 R N 3.648 123.908 120.500 -0.399 0.000 3.531 748 R HA -0.249 4.094 4.340 0.005 0.000 0.280 748 R C 0.741 176.945 176.300 -0.161 0.000 1.130 748 R CA 1.190 57.087 56.100 -0.338 0.000 0.757 748 R CB -2.421 27.611 30.300 -0.446 0.000 1.218 748 R HN 1.574 nan 8.270 nan 0.000 0.454 749 K N -1.656 118.682 120.400 -0.103 0.000 3.341 749 K HA -0.213 4.111 4.320 0.005 0.000 0.305 749 K C 0.312 176.876 176.600 -0.060 0.000 1.270 749 K CA 2.021 58.269 56.287 -0.065 0.000 0.897 749 K CB -1.730 30.736 32.500 -0.057 0.000 1.264 749 K HN 0.352 nan 8.250 nan 0.000 0.468 750 M N 2.078 121.634 119.600 -0.072 0.000 2.084 750 M HA 0.340 4.823 4.480 0.005 0.000 0.351 750 M C -0.082 176.145 176.300 -0.123 0.000 1.240 750 M CA -0.141 55.119 55.300 -0.066 0.000 1.083 750 M CB 1.197 33.773 32.600 -0.040 0.000 1.593 750 M HN 0.461 nan 8.290 nan 0.000 0.463 751 K N 4.989 125.330 120.400 -0.098 0.000 2.203 751 K HA 0.525 4.848 4.320 0.005 0.000 0.251 751 K C -0.897 175.583 176.600 -0.200 0.000 0.944 751 K CA -0.666 55.532 56.287 -0.148 0.000 0.829 751 K CB 1.522 33.954 32.500 -0.112 0.000 1.125 751 K HN 0.657 nan 8.250 nan 0.000 0.430 752 L N 3.836 124.817 121.223 -0.403 0.000 2.536 752 L HA 0.305 4.648 4.340 0.005 0.000 0.282 752 L C 1.866 178.555 176.870 -0.302 0.000 1.147 752 L CA 1.062 55.431 54.840 -0.785 0.000 0.936 752 L CB -0.026 41.054 42.059 -1.631 0.000 1.279 752 L HN 0.939 nan 8.230 nan 0.000 0.461 753 R N 2.387 122.937 120.500 0.082 0.000 2.257 753 R HA 0.216 4.560 4.340 0.005 0.000 0.195 753 R C 0.009 176.336 176.300 0.045 0.000 0.921 753 R CA 0.463 56.579 56.100 0.026 0.000 1.069 753 R CB -0.203 30.017 30.300 -0.133 0.000 1.115 753 R HN 0.456 nan 8.270 nan 0.000 0.571 754 Y N 0.601 121.147 120.300 0.409 0.000 2.919 754 Y HA 0.517 5.070 4.550 0.005 0.000 0.341 754 Y C -1.774 174.176 175.900 0.084 0.000 1.045 754 Y CA -3.040 55.212 58.100 0.253 0.000 1.218 754 Y CB 0.243 38.803 38.460 0.167 0.000 1.137 754 Y HN 0.243 nan 8.280 nan 0.000 0.577 755 P HA 0.453 nan 4.420 nan 0.000 0.266 755 P C -0.229 177.011 177.300 -0.100 0.000 1.186 755 P CA 0.655 63.535 63.100 -0.367 0.000 0.767 755 P CB 0.417 32.115 31.700 -0.002 0.000 0.820 756 I N 1.221 121.729 120.570 -0.102 0.000 2.509 756 I HA 0.835 5.008 4.170 0.005 0.000 0.293 756 I C -0.110 176.077 176.117 0.116 0.000 1.020 756 I CA -0.760 60.556 61.300 0.027 0.000 1.088 756 I CB 1.497 39.511 38.000 0.022 0.000 1.267 756 I HN 0.903 nan 8.210 nan 0.000 0.430 757 N N 1.283 120.045 118.700 0.103 0.000 3.308 757 N HA 0.243 4.986 4.740 0.005 0.000 0.276 757 N C 0.372 175.932 175.510 0.083 0.000 1.533 757 N CA -0.063 53.073 53.050 0.143 0.000 0.878 757 N CB 0.784 39.308 38.487 0.062 0.000 1.566 757 N HN 0.576 nan 8.380 nan 0.000 0.546 758 E N -0.775 119.466 120.200 0.068 0.000 2.038 758 E HA -0.285 4.068 4.350 0.005 0.000 0.195 758 E C 1.748 178.365 176.600 0.028 0.000 1.000 758 E CA 2.440 58.864 56.400 0.039 0.000 0.803 758 E CB -0.229 29.485 29.700 0.023 0.000 0.750 758 E HN 0.718 nan 8.360 nan 0.000 0.448 759 E N 0.366 120.578 120.200 0.020 0.000 2.150 759 E HA -0.046 4.307 4.350 0.005 0.000 0.193 759 E C 1.847 178.463 176.600 0.027 0.000 0.985 759 E CA 1.164 57.574 56.400 0.017 0.000 0.814 759 E CB -0.649 29.055 29.700 0.006 0.000 0.752 759 E HN 0.395 nan 8.360 nan 0.000 0.466 760 A N 0.347 123.189 122.820 0.036 0.000 1.972 760 A HA 0.061 4.384 4.320 0.005 0.000 0.219 760 A C 2.438 180.051 177.584 0.049 0.000 1.169 760 A CA 1.380 53.447 52.037 0.050 0.000 0.635 760 A CB -0.311 18.724 19.000 0.059 0.000 0.810 760 A HN 0.474 nan 8.150 nan 0.000 0.446 761 L N -0.962 120.286 121.223 0.042 0.000 2.109 761 L HA -0.076 4.267 4.340 0.005 0.000 0.207 761 L C 2.979 179.867 176.870 0.031 0.000 1.086 761 L CA 1.184 56.047 54.840 0.037 0.000 0.760 761 L CB -0.755 41.327 42.059 0.039 0.000 0.910 761 L HN 0.568 nan 8.230 nan 0.000 0.437 762 E N 1.001 121.218 120.200 0.028 0.000 2.463 762 E HA -0.161 4.192 4.350 0.005 0.000 0.201 762 E C 2.106 178.722 176.600 0.025 0.000 1.045 762 E CA 1.514 57.927 56.400 0.023 0.000 0.872 762 E CB -0.724 28.987 29.700 0.018 0.000 0.797 762 E HN 0.615 nan 8.360 nan 0.000 0.538 763 K N -0.349 120.070 120.400 0.032 0.000 2.370 763 K HA 0.480 4.803 4.320 0.005 0.000 0.194 763 K C 1.708 178.331 176.600 0.038 0.000 1.070 763 K CA 0.798 57.108 56.287 0.037 0.000 0.998 763 K CB 0.353 32.883 32.500 0.049 0.000 0.911 763 K HN 0.345 nan 8.250 nan 0.000 0.533 764 I N -0.492 120.098 120.570 0.034 0.000 3.878 764 I HA 0.196 4.369 4.170 0.005 0.000 0.273 764 I C 1.519 177.645 176.117 0.015 0.000 1.165 764 I CA 0.318 61.631 61.300 0.022 0.000 1.360 764 I CB -0.848 37.162 38.000 0.017 0.000 1.539 764 I HN 0.176 nan 8.210 nan 0.000 0.447 765 G N 3.349 112.161 108.800 0.020 0.000 2.150 765 G HA2 0.214 4.177 3.960 0.005 0.000 0.250 765 G HA3 0.214 4.177 3.960 0.005 0.000 0.250 765 G C 0.780 175.692 174.900 0.020 0.000 1.179 765 G CA 0.980 46.092 45.100 0.020 0.000 0.934 765 G HN 0.521 nan 8.290 nan 0.000 0.453 766 T N 0.695 115.258 114.554 0.015 0.000 2.235 766 T HA 0.736 5.089 4.350 0.005 0.000 0.194 766 T C 0.649 175.362 174.700 0.022 0.000 0.754 766 T CA 0.242 62.350 62.100 0.014 0.000 1.547 766 T CB 0.571 69.442 68.868 0.004 0.000 3.195 766 T HN 1.257 nan 8.240 nan 0.000 0.408 767 A N 1.495 124.323 122.820 0.014 0.000 2.355 767 A HA 0.666 4.990 4.320 0.005 0.000 0.324 767 A C -0.132 177.444 177.584 -0.013 0.000 1.117 767 A CA -0.721 51.328 52.037 0.020 0.000 0.785 767 A CB 1.180 20.191 19.000 0.017 0.000 1.254 767 A HN 0.826 nan 8.150 nan 0.000 0.453 768 E N 2.093 122.266 120.200 -0.046 0.000 2.289 768 E HA 0.493 4.846 4.350 0.005 0.000 0.278 768 E C -2.491 174.043 176.600 -0.111 0.000 1.032 768 E CA -0.857 55.463 56.400 -0.133 0.000 0.854 768 E CB 0.196 29.674 29.700 -0.370 0.000 1.046 768 E HN 0.609 nan 8.360 nan 0.000 0.409 769 P HA 0.535 nan 4.420 nan 0.000 0.331 769 P C -0.060 177.191 177.300 -0.082 0.000 1.426 769 P CA 0.903 63.962 63.100 -0.069 0.000 0.880 769 P CB -0.003 31.665 31.700 -0.054 0.000 2.175 770 D N 0.000 120.361 120.400 -0.065 0.000 6.856 770 D HA 0.000 4.643 4.640 0.005 0.000 0.175 770 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 770 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 770 D HN 0.000 nan 8.370 nan 0.000 0.683