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 2zle_1_B DATA FIRST_RESID 397 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTVNTP RMPRNFQQFF GGQQQKFMAL DATA SEQUENCE GSGVIIDADK GYVVTNNHVV DNATVIKVQL SDGRKFDAKM VGKDPRSDIA DATA SEQUENCE LIQIQNPKNL TAIKMADSDA LRVGDYTVAI GNPFGLGETV TSGIVSALGR DATA SEQUENCE ENFIQTDAAI NRGNSGGALV NLNGELIGIN TAILAPDGGN IGIGFAIPSN DATA SEQUENCE MVKNLTSQMV EYGQVKRGEL GIMGTELNSE LAKAMKVDAQ RGAFVSQVLP DATA SEQUENCE NSSAAKAGIK AGDVITSLNG KPISSFAALR AQVGTMPVGS KLTLGLLRDG DATA SEQUENCE KQVNVNLELQ QSSQNQVDSS SIFNEMSNKG KDQGVVVNNV KTGTPAAQIG DATA SEQUENCE LKKGDVIIGA NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLL 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 397 Q HA 0.000 nan 4.340 nan 0.000 0.214 397 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 397 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 397 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 398 M N 0.950 120.545 119.600 -0.008 0.000 2.472 398 M HA 0.826 5.297 4.480 -0.014 0.000 0.331 398 M C -2.104 174.187 176.300 -0.015 0.000 1.170 398 M CA -1.840 53.454 55.300 -0.011 0.000 1.009 398 M CB 0.281 32.875 32.600 -0.010 0.000 1.672 398 M HN 0.174 nan 8.290 nan 0.000 0.453 399 P HA 0.306 nan 4.420 nan 0.000 0.269 399 P C -0.960 176.323 177.300 -0.029 0.000 1.215 399 P CA -0.222 62.861 63.100 -0.028 0.000 0.780 399 P CB 0.759 32.436 31.700 -0.038 0.000 0.898 400 S N 0.130 115.811 115.700 -0.031 0.000 2.543 400 S HA 0.279 4.740 4.470 -0.014 0.000 0.274 400 S C 0.117 174.699 174.600 -0.030 0.000 1.149 400 S CA -0.681 57.502 58.200 -0.028 0.000 0.866 400 S CB 0.455 63.645 63.200 -0.017 0.000 1.111 400 S HN 0.301 nan 8.310 nan 0.000 0.457 401 L N 3.018 124.224 121.223 -0.030 0.000 2.558 401 L HA 0.241 4.572 4.340 -0.014 0.000 0.225 401 L C 2.530 179.393 176.870 -0.011 0.000 1.128 401 L CA 0.773 55.598 54.840 -0.025 0.000 0.868 401 L CB -0.526 41.517 42.059 -0.027 0.000 1.006 401 L HN 0.825 nan 8.230 nan 0.000 0.454 402 A N 1.238 124.053 122.820 -0.009 0.000 1.940 402 A HA -0.119 4.192 4.320 -0.014 0.000 0.219 402 A C -0.121 177.462 177.584 -0.001 0.000 1.176 402 A CA 1.531 53.566 52.037 -0.003 0.000 0.631 402 A CB -1.466 17.533 19.000 -0.002 0.000 0.814 402 A HN 0.258 nan 8.150 nan 0.000 0.446 403 P HA -0.146 nan 4.420 nan 0.000 0.217 403 P C 1.686 178.986 177.300 0.000 0.000 1.150 403 P CA 1.764 64.863 63.100 -0.001 0.000 0.832 403 P CB -0.142 31.556 31.700 -0.003 0.000 0.787 404 M N -2.930 116.670 119.600 -0.000 0.000 2.394 404 M HA 0.079 4.551 4.480 -0.014 0.000 0.266 404 M C 1.690 177.993 176.300 0.005 0.000 1.098 404 M CA 1.778 57.080 55.300 0.003 0.000 1.149 404 M CB -1.671 30.931 32.600 0.003 0.000 1.369 404 M HN -0.233 nan 8.290 nan 0.000 0.450 405 L N 0.496 121.722 121.223 0.005 0.000 2.127 405 L HA -0.159 4.172 4.340 -0.014 0.000 0.211 405 L C 2.280 179.156 176.870 0.009 0.000 1.089 405 L CA 1.564 56.409 54.840 0.008 0.000 0.757 405 L CB -0.877 41.187 42.059 0.008 0.000 0.899 405 L HN 0.481 nan 8.230 nan 0.000 0.434 406 E N 0.048 120.252 120.200 0.007 0.000 2.204 406 E HA -0.184 4.157 4.350 -0.014 0.000 0.194 406 E C 1.841 178.446 176.600 0.008 0.000 0.989 406 E CA 0.797 57.202 56.400 0.008 0.000 0.824 406 E CB 0.113 29.817 29.700 0.007 0.000 0.756 406 E HN 0.457 nan 8.360 nan 0.000 0.477 407 K N -0.019 120.386 120.400 0.007 0.000 2.426 407 K HA 0.049 4.361 4.320 -0.014 0.000 0.193 407 K C 1.600 178.205 176.600 0.008 0.000 1.028 407 K CA 0.194 56.485 56.287 0.007 0.000 1.047 407 K CB 0.759 33.262 32.500 0.006 0.000 0.821 407 K HN -0.026 nan 8.250 nan 0.000 0.513 408 V N 0.741 120.660 119.914 0.009 0.000 2.690 408 V HA -0.102 4.010 4.120 -0.014 0.000 0.240 408 V C 2.038 178.139 176.094 0.012 0.000 1.078 408 V CA 0.699 63.005 62.300 0.011 0.000 1.102 408 V CB -0.099 31.731 31.823 0.012 0.000 0.800 408 V HN 0.218 nan 8.190 nan 0.000 0.479 409 M N 0.162 119.770 119.600 0.013 0.000 2.146 409 M HA -0.172 4.299 4.480 -0.014 0.000 0.256 409 M C -0.122 176.187 176.300 0.016 0.000 1.075 409 M CA 2.172 57.481 55.300 0.016 0.000 1.082 409 M CB -2.510 30.101 32.600 0.018 0.000 1.355 409 M HN 0.265 nan 8.290 nan 0.000 0.402 410 P HA -0.048 nan 4.420 nan 0.000 0.223 410 P C 1.161 178.466 177.300 0.007 0.000 1.144 410 P CA 1.086 64.194 63.100 0.014 0.000 0.783 410 P CB -0.058 31.649 31.700 0.012 0.000 0.771 411 S N -1.558 114.145 115.700 0.006 0.000 2.524 411 S HA 0.066 4.527 4.470 -0.014 0.000 0.216 411 S C 0.817 175.419 174.600 0.004 0.000 0.987 411 S CA 0.084 58.285 58.200 0.001 0.000 0.909 411 S CB -0.091 63.111 63.200 0.002 0.000 0.781 411 S HN -0.063 nan 8.310 nan 0.000 0.521 412 V N 3.388 123.308 119.914 0.011 0.000 2.465 412 V HA 0.467 4.578 4.120 -0.014 0.000 0.279 412 V C 0.184 176.288 176.094 0.018 0.000 1.045 412 V CA -0.566 61.742 62.300 0.014 0.000 0.938 412 V CB 1.203 33.037 31.823 0.018 0.000 0.986 412 V HN 0.242 nan 8.190 nan 0.000 0.467 413 V N 2.611 122.535 119.914 0.017 0.000 3.103 413 V HA 0.842 4.954 4.120 -0.014 0.000 0.318 413 V C -0.126 175.985 176.094 0.028 0.000 1.114 413 V CA -0.491 61.824 62.300 0.026 0.000 1.020 413 V CB 2.393 34.228 31.823 0.019 0.000 1.085 413 V HN 0.733 nan 8.190 nan 0.000 0.446 414 S N 1.549 117.271 115.700 0.038 0.000 2.638 414 S HA 0.829 5.291 4.470 -0.014 0.000 0.298 414 S C -0.514 174.109 174.600 0.038 0.000 1.111 414 S CA -0.559 57.662 58.200 0.036 0.000 1.027 414 S CB 1.319 64.544 63.200 0.041 0.000 1.064 414 S HN 0.722 nan 8.310 nan 0.000 0.525 415 I N 2.019 122.609 120.570 0.032 0.000 2.534 415 I HA 0.363 4.525 4.170 -0.014 0.000 0.288 415 I C -1.239 174.898 176.117 0.034 0.000 1.077 415 I CA -0.617 60.703 61.300 0.032 0.000 1.051 415 I CB 2.181 40.193 38.000 0.020 0.000 1.234 415 I HN 0.473 nan 8.210 nan 0.000 0.425 416 N N 4.518 123.239 118.700 0.035 0.000 2.442 416 N HA 0.544 5.275 4.740 -0.014 0.000 0.274 416 N C -1.128 174.397 175.510 0.024 0.000 1.002 416 N CA -0.277 52.792 53.050 0.031 0.000 0.910 416 N CB 2.270 40.772 38.487 0.025 0.000 1.244 416 N HN 0.169 nan 8.380 nan 0.000 0.492 417 V N 1.361 121.292 119.914 0.029 0.000 2.630 417 V HA 0.509 4.621 4.120 -0.014 0.000 0.305 417 V C -0.109 175.941 176.094 -0.074 0.000 1.046 417 V CA -0.717 61.591 62.300 0.014 0.000 0.934 417 V CB 1.829 33.702 31.823 0.083 0.000 1.003 417 V HN 0.606 nan 8.190 nan 0.000 0.451 418 E N 1.792 121.902 120.200 -0.150 0.000 2.256 418 E HA 0.729 5.070 4.350 -0.014 0.000 0.268 418 E C -0.465 175.896 176.600 -0.398 0.000 0.877 418 E CA -0.324 55.895 56.400 -0.301 0.000 0.757 418 E CB 2.196 31.797 29.700 -0.165 0.000 1.183 418 E HN 0.923 nan 8.360 nan 0.000 0.418 419 G N 1.378 109.692 108.800 -0.809 0.000 2.495 419 G HA2 0.467 4.418 3.960 -0.014 0.000 0.294 419 G HA3 0.467 4.418 3.960 -0.014 0.000 0.294 419 G C -1.199 173.419 174.900 -0.470 0.000 1.397 419 G CA -0.158 44.630 45.100 -0.520 0.000 0.790 419 G HN 0.641 nan 8.290 nan 0.000 0.486 420 S N -1.834 113.942 115.700 0.127 0.000 2.740 420 S HA 0.923 5.385 4.470 -0.014 0.000 0.300 420 S C -0.436 174.402 174.600 0.397 0.000 1.147 420 S CA 0.101 58.473 58.200 0.287 0.000 0.871 420 S CB 2.101 65.380 63.200 0.133 0.000 1.173 420 S HN 1.829 nan 8.310 nan 0.000 0.510 421 T N -0.704 114.009 114.554 0.265 0.000 2.718 421 T HA 0.508 4.850 4.350 -0.014 0.000 0.306 421 T C -1.544 173.218 174.700 0.103 0.000 1.485 421 T CA -0.415 61.779 62.100 0.155 0.000 0.997 421 T CB 1.333 70.253 68.868 0.088 0.000 1.504 421 T HN 0.723 nan 8.240 nan 0.000 0.497 422 T N 1.957 116.550 114.554 0.065 0.000 2.743 422 T HA 0.610 4.952 4.350 -0.014 0.000 0.293 422 T C -0.397 174.329 174.700 0.043 0.000 0.945 422 T CA -0.288 61.844 62.100 0.053 0.000 1.030 422 T CB 0.806 69.698 68.868 0.041 0.000 0.912 422 T HN 0.588 nan 8.240 nan 0.000 0.483 423 V N 4.718 124.661 119.914 0.049 0.000 2.919 423 V HA 0.551 4.662 4.120 -0.014 0.000 0.316 423 V C -0.489 175.633 176.094 0.047 0.000 1.077 423 V CA -1.076 61.252 62.300 0.047 0.000 0.977 423 V CB 2.062 33.918 31.823 0.055 0.000 1.039 423 V HN 0.795 nan 8.190 nan 0.000 0.441 424 N N 1.850 120.582 118.700 0.052 0.000 2.513 424 N HA 0.260 4.991 4.740 -0.014 0.000 0.274 424 N C -0.407 175.138 175.510 0.057 0.000 1.189 424 N CA -0.122 52.961 53.050 0.055 0.000 0.975 424 N CB 0.965 39.494 38.487 0.070 0.000 1.157 424 N HN 0.724 nan 8.380 nan 0.000 0.465 425 T N 2.997 117.582 114.554 0.052 0.000 2.752 425 T HA 0.219 4.561 4.350 -0.014 0.000 0.295 425 T C -2.106 172.625 174.700 0.052 0.000 0.923 425 T CA -0.770 61.358 62.100 0.046 0.000 1.112 425 T CB 0.311 69.202 68.868 0.038 0.000 0.884 425 T HN 0.252 nan 8.240 nan 0.000 0.525 426 P HA 0.109 nan 4.420 nan 0.000 0.264 426 P C -0.159 177.158 177.300 0.029 0.000 1.193 426 P CA -0.195 62.926 63.100 0.034 0.000 0.763 426 P CB 0.479 32.191 31.700 0.019 0.000 0.810 427 R N 3.282 123.799 120.500 0.028 0.000 2.294 427 R HA 0.536 4.867 4.340 -0.014 0.000 0.319 427 R C -0.167 176.132 176.300 -0.002 0.000 0.984 427 R CA -0.669 55.445 56.100 0.024 0.000 0.861 427 R CB 1.107 31.437 30.300 0.049 0.000 1.104 427 R HN 0.474 nan 8.270 nan 0.000 0.451 428 M N 2.119 121.718 119.600 -0.003 0.000 2.644 428 M HA 0.425 4.896 4.480 -0.014 0.000 0.316 428 M C -1.767 174.524 176.300 -0.013 0.000 1.200 428 M CA -1.730 53.563 55.300 -0.012 0.000 0.944 428 M CB 1.018 33.613 32.600 -0.007 0.000 1.691 428 M HN 0.394 nan 8.290 nan 0.000 0.471 429 P HA 0.382 nan 4.420 nan 0.000 0.288 429 P C -1.197 176.079 177.300 -0.040 0.000 1.291 429 P CA -0.473 62.611 63.100 -0.026 0.000 0.766 429 P CB 0.523 32.207 31.700 -0.028 0.000 1.242 430 R N 1.366 121.843 120.500 -0.038 0.000 2.310 430 R HA 0.375 4.706 4.340 -0.014 0.000 0.324 430 R C -0.535 175.732 176.300 -0.055 0.000 0.955 430 R CA -0.521 55.547 56.100 -0.053 0.000 0.830 430 R CB -0.111 30.171 30.300 -0.031 0.000 1.154 430 R HN 0.359 nan 8.270 nan 0.000 0.458 431 N N 3.759 122.396 118.700 -0.105 0.000 2.511 431 N HA 0.050 4.782 4.740 -0.014 0.000 0.249 431 N C 0.373 175.781 175.510 -0.170 0.000 0.971 431 N CA -0.276 52.669 53.050 -0.176 0.000 0.938 431 N CB 0.599 38.966 38.487 -0.201 0.000 1.131 431 N HN 0.439 nan 8.380 nan 0.000 0.505 432 F N 2.617 122.509 119.950 -0.097 0.000 2.771 432 F HA 0.082 4.607 4.527 -0.004 0.000 0.299 432 F C 1.019 176.769 175.800 -0.084 0.000 1.177 432 F CA 0.157 58.106 58.000 -0.085 0.000 1.450 432 F CB -0.087 38.880 39.000 -0.055 0.000 1.114 432 F HN 0.458 nan 8.300 nan 0.000 0.587 433 Q N 1.125 120.660 119.800 -0.442 0.000 2.211 433 Q HA 0.219 4.550 4.340 -0.014 0.000 0.301 433 Q C -0.377 175.368 176.000 -0.424 0.000 0.884 433 Q CA -0.329 55.268 55.803 -0.343 0.000 1.115 433 Q CB 0.216 28.687 28.738 -0.446 0.000 1.217 433 Q HN 0.683 nan 8.270 nan 0.000 0.451 434 Q N 1.362 120.908 119.800 -0.422 0.000 3.147 434 Q HA 0.218 4.550 4.340 -0.014 0.000 0.224 434 Q C -1.508 174.271 176.000 -0.370 0.000 0.901 434 Q CA -0.763 54.726 55.803 -0.523 0.000 0.729 434 Q CB 0.576 29.135 28.738 -0.299 0.000 1.363 434 Q HN 0.400 nan 8.270 nan 0.000 0.467 435 F N 3.659 123.663 119.950 0.091 0.000 2.556 435 F HA 0.286 4.807 4.527 -0.009 0.000 0.344 435 F C 0.309 176.283 175.800 0.290 0.000 1.255 435 F CA -1.223 56.888 58.000 0.185 0.000 1.091 435 F CB -1.090 37.992 39.000 0.137 0.000 1.325 435 F HN 0.316 nan 8.300 nan 0.000 0.627 436 F N 1.178 121.204 119.950 0.126 0.000 2.290 436 F HA 0.620 5.138 4.527 -0.015 0.000 0.282 436 F C 0.954 176.816 175.800 0.103 0.000 1.251 436 F CA -0.529 57.524 58.000 0.088 0.000 1.269 436 F CB -0.410 38.615 39.000 0.043 0.000 1.455 436 F HN 0.880 nan 8.300 nan 0.000 0.501 437 G N -0.270 108.359 108.800 -0.284 0.000 3.277 437 G HA2 0.347 4.298 3.960 -0.014 0.000 0.684 437 G HA3 0.347 4.298 3.960 -0.014 0.000 0.684 437 G C -0.646 174.173 174.900 -0.134 0.000 0.923 437 G CA -0.489 44.366 45.100 -0.407 0.000 0.779 437 G HN 1.676 nan 8.290 nan 0.000 0.508 438 G N 1.751 110.569 108.800 0.031 0.000 2.741 438 G HA2 0.931 4.882 3.960 -0.014 0.000 0.293 438 G HA3 0.931 4.882 3.960 -0.014 0.000 0.293 438 G C -0.643 174.277 174.900 0.035 0.000 1.457 438 G CA 0.226 45.345 45.100 0.032 0.000 1.098 438 G HN 1.477 nan 8.290 nan 0.000 0.536 439 Q N 1.261 121.084 119.800 0.040 0.000 2.386 439 Q HA 0.455 4.787 4.340 -0.014 0.000 0.274 439 Q C -1.288 174.744 176.000 0.052 0.000 1.011 439 Q CA -1.238 54.591 55.803 0.042 0.000 0.867 439 Q CB 1.809 30.570 28.738 0.039 0.000 1.409 439 Q HN 0.310 nan 8.270 nan 0.000 0.395 440 Q N 1.425 121.259 119.800 0.056 0.000 2.373 440 Q HA 0.305 4.636 4.340 -0.014 0.000 0.255 440 Q C -0.966 175.079 176.000 0.076 0.000 0.980 440 Q CA 0.240 56.086 55.803 0.072 0.000 0.882 440 Q CB 1.213 29.994 28.738 0.072 0.000 1.249 440 Q HN 0.567 nan 8.270 nan 0.000 0.438 441 Q N 0.907 120.769 119.800 0.104 0.000 2.305 441 Q HA 0.337 4.668 4.340 -0.014 0.000 0.271 441 Q C -1.216 174.878 176.000 0.157 0.000 1.046 441 Q CA -0.348 55.521 55.803 0.111 0.000 0.798 441 Q CB 1.710 30.515 28.738 0.112 0.000 1.286 441 Q HN 0.268 nan 8.270 nan 0.000 0.435 442 K N 2.354 122.812 120.400 0.097 0.000 2.237 442 K HA 0.567 4.879 4.320 -0.014 0.000 0.270 442 K C -0.427 176.235 176.600 0.102 0.000 1.015 442 K CA -0.194 56.112 56.287 0.032 0.000 0.949 442 K CB 0.588 33.066 32.500 -0.038 0.000 0.976 442 K HN 0.561 nan 8.250 nan 0.000 0.472 443 F N -1.218 118.751 119.950 0.032 0.000 2.685 443 F HA 0.618 5.136 4.527 -0.014 0.000 0.315 443 F C -1.146 174.673 175.800 0.032 0.000 1.126 443 F CA -1.422 56.597 58.000 0.032 0.000 0.950 443 F CB 1.260 40.281 39.000 0.035 0.000 1.360 443 F HN 0.212 nan 8.300 nan 0.000 0.469 444 M N 2.078 121.757 119.600 0.132 0.000 2.393 444 M HA 0.772 5.243 4.480 -0.014 0.000 0.299 444 M C -1.033 175.418 176.300 0.251 0.000 1.103 444 M CA -0.809 54.518 55.300 0.045 0.000 0.910 444 M CB 2.367 34.984 32.600 0.028 0.000 1.659 444 M HN 0.988 nan 8.290 nan 0.000 0.445 445 A N 3.394 126.341 122.820 0.212 0.000 2.469 445 A HA 1.019 5.330 4.320 -0.014 0.000 0.299 445 A C -1.654 176.000 177.584 0.117 0.000 1.098 445 A CA -0.769 51.397 52.037 0.215 0.000 0.737 445 A CB 1.948 21.121 19.000 0.289 0.000 1.312 445 A HN 0.968 nan 8.150 nan 0.000 0.414 446 L N 0.205 121.484 121.223 0.092 0.000 2.472 446 L HA 0.947 5.278 4.340 -0.014 0.000 0.260 446 L C -0.439 176.455 176.870 0.040 0.000 0.963 446 L CA -0.105 54.770 54.840 0.059 0.000 0.829 446 L CB 1.900 43.993 42.059 0.057 0.000 1.348 446 L HN 1.258 nan 8.230 nan 0.000 0.408 447 G N 1.475 110.286 108.800 0.018 0.000 2.682 447 G HA2 0.614 4.565 3.960 -0.014 0.000 0.303 447 G HA3 0.614 4.565 3.960 -0.014 0.000 0.303 447 G C -1.762 173.138 174.900 -0.000 0.000 1.341 447 G CA -0.458 44.640 45.100 -0.003 0.000 0.784 447 G HN 0.665 nan 8.290 nan 0.000 0.497 448 S N -1.953 113.743 115.700 -0.006 0.000 2.704 448 S HA 0.918 5.380 4.470 -0.014 0.000 0.305 448 S C 0.095 174.693 174.600 -0.003 0.000 1.107 448 S CA 0.038 58.240 58.200 0.004 0.000 0.993 448 S CB 1.729 64.935 63.200 0.010 0.000 1.110 448 S HN 1.394 nan 8.310 nan 0.000 0.534 449 G N -0.342 108.461 108.800 0.005 0.000 2.684 449 G HA2 0.618 4.569 3.960 -0.014 0.000 0.290 449 G HA3 0.618 4.569 3.960 -0.014 0.000 0.290 449 G C -2.002 172.902 174.900 0.008 0.000 1.425 449 G CA -0.447 44.655 45.100 0.003 0.000 0.822 449 G HN 0.611 nan 8.290 nan 0.000 0.482 450 V N 0.986 120.905 119.914 0.008 0.000 2.531 450 V HA 0.382 4.493 4.120 -0.014 0.000 0.301 450 V C 0.076 176.175 176.094 0.009 0.000 1.034 450 V CA -0.614 61.691 62.300 0.008 0.000 0.865 450 V CB 1.648 33.477 31.823 0.011 0.000 0.995 450 V HN 0.665 nan 8.190 nan 0.000 0.424 451 I N 5.044 125.615 120.570 0.002 0.000 2.587 451 I HA 0.076 4.237 4.170 -0.014 0.000 0.284 451 I C 0.683 176.808 176.117 0.014 0.000 1.134 451 I CA 0.461 61.760 61.300 -0.001 0.000 1.410 451 I CB 0.778 38.762 38.000 -0.025 0.000 1.392 451 I HN 0.567 nan 8.210 nan 0.000 0.545 452 I N 4.196 124.790 120.570 0.039 0.000 4.323 452 I HA 0.152 4.314 4.170 -0.014 0.000 0.328 452 I C 0.053 176.209 176.117 0.066 0.000 1.310 452 I CA 0.755 62.082 61.300 0.045 0.000 1.186 452 I CB 0.253 38.275 38.000 0.037 0.000 1.130 452 I HN 0.475 nan 8.210 nan 0.000 0.411 453 D N -0.244 120.206 120.400 0.083 0.000 2.386 453 D HA 0.406 5.038 4.640 -0.014 0.000 0.247 453 D C 0.804 177.083 176.300 -0.035 0.000 1.336 453 D CA 0.130 54.165 54.000 0.058 0.000 0.976 453 D CB 1.564 42.468 40.800 0.172 0.000 1.257 453 D HN 0.034 nan 8.370 nan 0.000 0.570 454 A N 3.408 126.202 122.820 -0.043 0.000 1.933 454 A HA -0.154 4.158 4.320 -0.014 0.000 0.218 454 A C 1.612 179.132 177.584 -0.107 0.000 1.175 454 A CA 1.539 53.532 52.037 -0.073 0.000 0.628 454 A CB -0.094 18.876 19.000 -0.051 0.000 0.814 454 A HN 0.530 nan 8.150 nan 0.000 0.444 455 D N -0.632 119.706 120.400 -0.104 0.000 2.103 455 D HA -0.043 4.588 4.640 -0.014 0.000 0.199 455 D C 1.840 178.021 176.300 -0.199 0.000 0.978 455 D CA 0.968 54.895 54.000 -0.122 0.000 0.829 455 D CB 0.026 40.771 40.800 -0.091 0.000 0.981 455 D HN 0.135 nan 8.370 nan 0.000 0.464 456 K N -0.267 119.946 120.400 -0.313 0.000 2.459 456 K HA 0.140 4.452 4.320 -0.014 0.000 0.193 456 K C 0.883 177.134 176.600 -0.581 0.000 1.030 456 K CA 0.597 56.541 56.287 -0.571 0.000 1.026 456 K CB 0.377 32.214 32.500 -1.106 0.000 0.809 456 K HN 0.217 nan 8.250 nan 0.000 0.504 457 G N 1.783 110.370 108.800 -0.356 0.000 2.272 457 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.280 457 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.280 457 G C -0.414 174.403 174.900 -0.140 0.000 1.067 457 G CA -0.037 44.916 45.100 -0.246 0.000 0.902 457 G HN 0.394 nan 8.290 nan 0.000 0.500 458 Y N -0.822 119.439 120.300 -0.064 0.000 2.404 458 Y HA 0.439 4.981 4.550 -0.014 0.000 0.344 458 Y C 0.674 176.545 175.900 -0.048 0.000 0.995 458 Y CA -1.147 56.924 58.100 -0.049 0.000 1.201 458 Y CB 1.458 39.893 38.460 -0.041 0.000 1.151 458 Y HN 0.065 nan 8.280 nan 0.000 0.517 459 V N 5.795 125.789 119.914 0.133 0.000 2.448 459 V HA 0.217 4.328 4.120 -0.014 0.000 0.295 459 V C -0.383 175.728 176.094 0.028 0.000 1.025 459 V CA -0.886 61.445 62.300 0.052 0.000 0.859 459 V CB 1.787 33.623 31.823 0.023 0.000 0.988 459 V HN 0.498 nan 8.190 nan 0.000 0.431 460 V N 5.326 125.247 119.914 0.012 0.000 2.607 460 V HA 0.786 4.897 4.120 -0.014 0.000 0.289 460 V C 0.200 176.291 176.094 -0.005 0.000 1.053 460 V CA 0.777 63.074 62.300 -0.005 0.000 0.996 460 V CB 1.755 33.572 31.823 -0.010 0.000 0.995 460 V HN 1.105 nan 8.190 nan 0.000 0.476 461 T N 4.008 118.554 114.554 -0.013 0.000 2.665 461 T HA 0.412 4.754 4.350 -0.014 0.000 0.303 461 T C -0.983 173.693 174.700 -0.040 0.000 1.334 461 T CA -0.721 61.364 62.100 -0.025 0.000 1.011 461 T CB 1.246 70.096 68.868 -0.031 0.000 1.573 461 T HN 0.745 nan 8.240 nan 0.000 0.492 462 N N 2.389 121.032 118.700 -0.095 0.000 2.529 462 N HA 0.269 5.000 4.740 -0.014 0.000 0.278 462 N C 1.134 176.557 175.510 -0.144 0.000 1.146 462 N CA -0.570 52.404 53.050 -0.126 0.000 0.980 462 N CB 0.647 38.945 38.487 -0.316 0.000 1.124 462 N HN 0.616 nan 8.380 nan 0.000 0.458 463 N N 1.869 120.550 118.700 -0.030 0.000 2.381 463 N HA -0.202 4.529 4.740 -0.014 0.000 0.182 463 N C 0.908 176.425 175.510 0.013 0.000 1.025 463 N CA 0.868 53.918 53.050 0.000 0.000 0.888 463 N CB -0.014 38.497 38.487 0.041 0.000 0.965 463 N HN 0.724 nan 8.380 nan 0.000 0.438 464 H N -0.776 118.307 119.070 0.021 0.000 2.555 464 H HA 0.064 4.612 4.556 -0.014 0.000 0.269 464 H C 1.522 176.862 175.328 0.020 0.000 0.988 464 H CA 0.416 56.469 56.048 0.008 0.000 1.178 464 H CB 0.083 29.844 29.762 -0.002 0.000 1.373 464 H HN 0.069 nan 8.280 nan 0.000 0.588 465 V N 1.373 121.135 119.914 -0.254 0.000 2.521 465 V HA -0.128 3.983 4.120 -0.014 0.000 0.239 465 V C 2.878 178.986 176.094 0.024 0.000 1.053 465 V CA 1.020 63.250 62.300 -0.117 0.000 1.073 465 V CB 0.007 31.721 31.823 -0.182 0.000 0.746 465 V HN 0.453 nan 8.190 nan 0.000 0.476 466 V N -1.809 118.108 119.914 0.006 0.000 3.306 466 V HA 0.110 4.222 4.120 -0.014 0.000 0.264 466 V C 0.897 177.046 176.094 0.092 0.000 1.149 466 V CA 0.406 62.741 62.300 0.058 0.000 1.143 466 V CB -0.536 31.305 31.823 0.031 0.000 0.767 466 V HN 0.458 nan 8.190 nan 0.000 0.476 467 D N 2.219 122.663 120.400 0.073 0.000 2.533 467 D HA -0.044 4.588 4.640 -0.014 0.000 0.236 467 D C 0.871 177.250 176.300 0.132 0.000 1.137 467 D CA 1.168 55.212 54.000 0.072 0.000 0.867 467 D CB -0.055 40.768 40.800 0.038 0.000 1.170 467 D HN 0.491 nan 8.370 nan 0.000 0.474 468 N N 0.514 119.292 118.700 0.130 0.000 2.800 468 N HA -0.201 4.530 4.740 -0.014 0.000 0.250 468 N C -0.544 175.146 175.510 0.301 0.000 1.078 468 N CA 0.955 54.128 53.050 0.204 0.000 0.804 468 N CB -1.355 37.256 38.487 0.207 0.000 1.135 468 N HN 0.528 nan 8.380 nan 0.000 0.565 469 A N -0.244 122.707 122.820 0.219 0.000 2.407 469 A HA 0.448 4.760 4.320 -0.014 0.000 0.248 469 A C 1.321 178.971 177.584 0.109 0.000 1.082 469 A CA 0.891 53.020 52.037 0.153 0.000 0.785 469 A CB 0.453 19.519 19.000 0.110 0.000 1.020 469 A HN 0.229 nan 8.150 nan 0.000 0.489 470 T N 0.370 114.962 114.554 0.063 0.000 3.056 470 T HA 0.235 4.577 4.350 -0.014 0.000 0.243 470 T C 0.027 174.771 174.700 0.073 0.000 0.995 470 T CA 0.620 62.780 62.100 0.100 0.000 1.091 470 T CB 0.270 69.176 68.868 0.063 0.000 0.990 470 T HN 0.378 nan 8.240 nan 0.000 0.464 471 V N 2.831 122.755 119.914 0.016 0.000 2.525 471 V HA 0.611 4.722 4.120 -0.014 0.000 0.299 471 V C -1.372 174.730 176.094 0.013 0.000 1.034 471 V CA -1.204 61.105 62.300 0.014 0.000 0.863 471 V CB 1.793 33.608 31.823 -0.014 0.000 0.999 471 V HN 0.430 nan 8.190 nan 0.000 0.423 472 I N 4.155 124.745 120.570 0.034 0.000 2.410 472 I HA 0.623 4.785 4.170 -0.014 0.000 0.286 472 I C -0.483 175.660 176.117 0.044 0.000 1.009 472 I CA -0.089 61.233 61.300 0.037 0.000 1.111 472 I CB 1.173 39.201 38.000 0.046 0.000 1.262 472 I HN 0.480 nan 8.210 nan 0.000 0.443 473 K N 5.300 125.724 120.400 0.040 0.000 2.123 473 K HA 0.795 5.107 4.320 -0.014 0.000 0.259 473 K C -1.291 175.349 176.600 0.067 0.000 0.960 473 K CA -0.939 55.381 56.287 0.055 0.000 0.872 473 K CB 2.358 34.882 32.500 0.039 0.000 1.079 473 K HN 0.493 nan 8.250 nan 0.000 0.440 474 V N 2.374 122.349 119.914 0.101 0.000 2.656 474 V HA 0.279 4.390 4.120 -0.014 0.000 0.307 474 V C -0.891 175.297 176.094 0.156 0.000 1.051 474 V CA -0.797 61.569 62.300 0.109 0.000 0.893 474 V CB 1.727 33.607 31.823 0.095 0.000 0.999 474 V HN 0.721 nan 8.190 nan 0.000 0.426 475 Q N 3.835 123.706 119.800 0.119 0.000 2.327 475 Q HA 0.608 4.939 4.340 -0.014 0.000 0.270 475 Q C -1.026 175.045 176.000 0.119 0.000 1.022 475 Q CA -0.581 55.300 55.803 0.129 0.000 0.773 475 Q CB 1.644 30.428 28.738 0.077 0.000 1.251 475 Q HN 0.719 nan 8.270 nan 0.000 0.457 476 L N 1.425 122.748 121.223 0.165 0.000 2.473 476 L HA 0.046 4.377 4.340 -0.014 0.000 0.265 476 L C 1.605 178.522 176.870 0.079 0.000 1.243 476 L CA 0.345 55.255 54.840 0.116 0.000 0.822 476 L CB 0.370 42.528 42.059 0.165 0.000 1.101 476 L HN 0.851 nan 8.230 nan 0.000 0.507 477 S N -0.956 114.778 115.700 0.057 0.000 2.515 477 S HA -0.120 4.341 4.470 -0.014 0.000 0.231 477 S C 1.059 175.686 174.600 0.044 0.000 0.987 477 S CA 0.702 58.929 58.200 0.044 0.000 0.936 477 S CB -0.326 62.895 63.200 0.034 0.000 0.766 477 S HN 0.835 nan 8.310 nan 0.000 0.528 478 D N -0.014 120.418 120.400 0.053 0.000 2.340 478 D HA 0.254 4.886 4.640 -0.014 0.000 0.220 478 D C 1.453 177.779 176.300 0.044 0.000 1.039 478 D CA 0.684 54.711 54.000 0.046 0.000 0.866 478 D CB -0.476 40.353 40.800 0.049 0.000 0.913 478 D HN 0.583 nan 8.370 nan 0.000 0.523 479 G N 0.173 109.004 108.800 0.053 0.000 2.195 479 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.224 479 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.224 479 G C 0.260 175.178 174.900 0.030 0.000 0.990 479 G CA -0.218 44.905 45.100 0.038 0.000 0.639 479 G HN 0.429 nan 8.290 nan 0.000 0.514 480 R N 0.893 121.429 120.500 0.059 0.000 2.590 480 R HA 0.524 4.856 4.340 -0.014 0.000 0.274 480 R C 0.364 176.662 176.300 -0.004 0.000 1.061 480 R CA 0.337 56.434 56.100 -0.004 0.000 1.081 480 R CB 0.525 30.883 30.300 0.096 0.000 0.984 480 R HN 0.242 nan 8.270 nan 0.000 0.448 481 K N 2.456 122.717 120.400 -0.231 0.000 2.164 481 K HA 0.444 4.756 4.320 -0.014 0.000 0.258 481 K C -0.943 175.422 176.600 -0.392 0.000 0.951 481 K CA -0.434 55.771 56.287 -0.135 0.000 0.844 481 K CB 1.272 33.716 32.500 -0.093 0.000 1.099 481 K HN 0.247 nan 8.250 nan 0.000 0.435 482 F N -0.158 119.794 119.950 0.003 0.000 2.675 482 F HA 0.333 4.851 4.527 -0.014 0.000 0.324 482 F C -0.071 175.731 175.800 0.005 0.000 1.106 482 F CA -0.951 57.051 58.000 0.002 0.000 0.970 482 F CB 1.566 40.567 39.000 0.002 0.000 1.385 482 F HN 0.342 nan 8.300 nan 0.000 0.489 483 D N 0.261 120.799 120.400 0.229 0.000 2.272 483 D HA 0.737 5.369 4.640 -0.014 0.000 0.247 483 D C -0.927 175.444 176.300 0.118 0.000 0.990 483 D CA -0.175 53.901 54.000 0.127 0.000 0.931 483 D CB 2.065 42.917 40.800 0.086 0.000 1.195 483 D HN 0.669 nan 8.370 nan 0.000 0.477 484 A N 0.912 123.781 122.820 0.083 0.000 2.515 484 A HA 0.699 5.011 4.320 -0.014 0.000 0.296 484 A C -0.980 176.642 177.584 0.063 0.000 1.094 484 A CA -0.751 51.326 52.037 0.067 0.000 0.718 484 A CB 1.884 20.918 19.000 0.057 0.000 1.307 484 A HN 0.364 nan 8.150 nan 0.000 0.408 485 K N 1.272 121.709 120.400 0.063 0.000 2.426 485 K HA 0.477 4.789 4.320 -0.014 0.000 0.251 485 K C -0.975 175.661 176.600 0.060 0.000 0.941 485 K CA -1.010 55.315 56.287 0.063 0.000 0.808 485 K CB 1.708 34.246 32.500 0.064 0.000 1.265 485 K HN 0.661 nan 8.250 nan 0.000 0.432 486 M N 2.243 121.874 119.600 0.051 0.000 2.252 486 M HA -0.023 4.449 4.480 -0.014 0.000 0.348 486 M C 1.008 177.331 176.300 0.037 0.000 1.334 486 M CA 0.415 55.738 55.300 0.039 0.000 1.071 486 M CB 0.799 33.418 32.600 0.031 0.000 1.763 486 M HN 0.666 nan 8.290 nan 0.000 0.452 487 V N 2.724 122.654 119.914 0.026 0.000 3.539 487 V HA 0.567 4.679 4.120 -0.014 0.000 0.262 487 V C 0.365 176.450 176.094 -0.015 0.000 1.381 487 V CA 1.181 63.490 62.300 0.015 0.000 1.060 487 V CB 1.068 32.902 31.823 0.019 0.000 0.842 487 V HN 0.889 nan 8.190 nan 0.000 0.445 488 G N 0.630 109.418 108.800 -0.020 0.000 2.579 488 G HA2 0.579 4.531 3.960 -0.014 0.000 0.292 488 G HA3 0.579 4.531 3.960 -0.014 0.000 0.292 488 G C -1.579 173.312 174.900 -0.015 0.000 1.484 488 G CA -0.294 44.793 45.100 -0.022 0.000 0.813 488 G HN 0.656 nan 8.290 nan 0.000 0.515 489 K N -0.365 120.031 120.400 -0.007 0.000 2.587 489 K HA 0.683 4.995 4.320 -0.014 0.000 0.276 489 K C -2.390 174.213 176.600 0.004 0.000 0.956 489 K CA -0.973 55.314 56.287 -0.000 0.000 0.857 489 K CB 2.688 35.193 32.500 0.008 0.000 1.431 489 K HN 0.490 nan 8.250 nan 0.000 0.420 490 D N 2.284 122.690 120.400 0.009 0.000 2.337 490 D HA 0.322 4.953 4.640 -0.014 0.000 0.238 490 D C -2.184 174.130 176.300 0.024 0.000 1.331 490 D CA -1.805 52.202 54.000 0.011 0.000 0.967 490 D CB 1.990 42.792 40.800 0.002 0.000 1.382 490 D HN 0.275 nan 8.370 nan 0.000 0.549 491 P HA -0.195 nan 4.420 nan 0.000 0.217 491 P C 1.511 178.842 177.300 0.052 0.000 1.148 491 P CA 0.718 63.844 63.100 0.042 0.000 0.834 491 P CB 0.280 32.000 31.700 0.033 0.000 0.783 492 R N 0.020 120.545 120.500 0.041 0.000 2.088 492 R HA -0.101 4.230 4.340 -0.014 0.000 0.232 492 R C 2.384 178.730 176.300 0.077 0.000 1.136 492 R CA 2.362 58.492 56.100 0.051 0.000 0.926 492 R CB -1.560 28.755 30.300 0.025 0.000 0.837 492 R HN 0.316 nan 8.270 nan 0.000 0.429 493 S N 0.285 116.012 115.700 0.044 0.000 2.522 493 S HA -0.107 4.355 4.470 -0.014 0.000 0.227 493 S C 0.422 175.080 174.600 0.098 0.000 0.986 493 S CA 0.930 59.151 58.200 0.034 0.000 0.929 493 S CB -0.050 63.134 63.200 -0.027 0.000 0.769 493 S HN 0.416 nan 8.310 nan 0.000 0.529 494 D N -0.034 120.426 120.400 0.099 0.000 2.800 494 D HA -0.150 4.481 4.640 -0.014 0.000 0.232 494 D C -0.763 175.595 176.300 0.097 0.000 1.137 494 D CA 0.603 54.679 54.000 0.126 0.000 0.718 494 D CB -1.692 39.223 40.800 0.192 0.000 1.084 494 D HN 0.526 nan 8.370 nan 0.000 0.432 495 I N 0.093 120.693 120.570 0.050 0.000 2.474 495 I HA 0.737 4.899 4.170 -0.014 0.000 0.294 495 I C 0.537 176.656 176.117 0.004 0.000 1.005 495 I CA -0.680 60.633 61.300 0.022 0.000 1.113 495 I CB 1.512 39.516 38.000 0.006 0.000 1.289 495 I HN 0.215 nan 8.210 nan 0.000 0.436 496 A N 6.902 129.717 122.820 -0.009 0.000 2.498 496 A HA 0.798 5.109 4.320 -0.014 0.000 0.298 496 A C -1.547 176.022 177.584 -0.025 0.000 1.075 496 A CA -0.568 51.460 52.037 -0.015 0.000 0.714 496 A CB 2.280 21.274 19.000 -0.011 0.000 1.299 496 A HN 0.668 nan 8.150 nan 0.000 0.407 497 L N 2.525 123.728 121.223 -0.034 0.000 2.346 497 L HA 0.761 5.092 4.340 -0.014 0.000 0.276 497 L C -0.788 176.075 176.870 -0.012 0.000 1.006 497 L CA -0.790 54.021 54.840 -0.048 0.000 0.817 497 L CB 1.503 43.488 42.059 -0.123 0.000 1.272 497 L HN 0.850 nan 8.230 nan 0.000 0.421 498 I N 0.500 121.085 120.570 0.025 0.000 3.174 498 I HA 0.548 4.710 4.170 -0.014 0.000 0.313 498 I C -1.380 174.819 176.117 0.137 0.000 1.155 498 I CA -0.827 60.510 61.300 0.063 0.000 0.977 498 I CB 2.441 40.468 38.000 0.045 0.000 1.248 498 I HN 0.576 nan 8.210 nan 0.000 0.453 499 Q N 2.505 122.381 119.800 0.126 0.000 2.292 499 Q HA 0.552 4.884 4.340 -0.014 0.000 0.270 499 Q C -1.342 174.678 176.000 0.032 0.000 1.024 499 Q CA -0.807 55.068 55.803 0.121 0.000 0.768 499 Q CB 2.535 31.363 28.738 0.150 0.000 1.250 499 Q HN 0.662 nan 8.270 nan 0.000 0.447 500 I N 3.615 124.165 120.570 -0.034 0.000 2.598 500 I HA -0.052 4.110 4.170 -0.014 0.000 0.284 500 I C 0.256 176.353 176.117 -0.034 0.000 1.140 500 I CA 0.075 61.334 61.300 -0.068 0.000 1.420 500 I CB 0.547 38.396 38.000 -0.251 0.000 1.387 500 I HN 0.366 nan 8.210 nan 0.000 0.553 501 Q N 6.655 126.483 119.800 0.047 0.000 2.295 501 Q HA 0.142 4.473 4.340 -0.014 0.000 0.259 501 Q C -0.196 175.873 176.000 0.115 0.000 0.976 501 Q CA 0.056 55.898 55.803 0.065 0.000 0.923 501 Q CB 0.612 29.399 28.738 0.081 0.000 1.185 501 Q HN 0.552 nan 8.270 nan 0.000 0.410 502 N N 1.100 119.840 118.700 0.067 0.000 2.806 502 N HA -0.103 4.629 4.740 -0.014 0.000 0.248 502 N C -2.472 173.123 175.510 0.141 0.000 1.081 502 N CA 0.187 53.300 53.050 0.104 0.000 0.680 502 N CB -1.181 37.393 38.487 0.145 0.000 0.941 502 N HN 0.442 nan 8.380 nan 0.000 0.554 503 P HA 0.246 nan 4.420 nan 0.000 0.272 503 P C -0.160 177.136 177.300 -0.006 0.000 1.223 503 P CA 0.309 63.310 63.100 -0.165 0.000 0.784 503 P CB 1.028 32.591 31.700 -0.229 0.000 0.923 504 K N 1.833 122.250 120.400 0.029 0.000 2.535 504 K HA 0.233 4.544 4.320 -0.014 0.000 0.251 504 K C -0.667 175.966 176.600 0.055 0.000 0.942 504 K CA -0.524 55.812 56.287 0.082 0.000 0.798 504 K CB 0.576 33.176 32.500 0.167 0.000 1.267 504 K HN 0.356 nan 8.250 nan 0.000 0.434 505 N N 2.826 121.538 118.700 0.019 0.000 2.650 505 N HA -0.225 4.506 4.740 -0.014 0.000 0.272 505 N C -1.188 174.318 175.510 -0.006 0.000 1.058 505 N CA 0.768 53.825 53.050 0.011 0.000 0.765 505 N CB -0.765 37.742 38.487 0.034 0.000 0.902 505 N HN 0.345 nan 8.380 nan 0.000 0.551 506 L N 0.522 121.717 121.223 -0.045 0.000 2.332 506 L HA 0.547 4.879 4.340 -0.014 0.000 0.269 506 L C 0.783 177.627 176.870 -0.042 0.000 1.016 506 L CA -0.152 54.648 54.840 -0.067 0.000 0.809 506 L CB 1.802 43.785 42.059 -0.126 0.000 1.280 506 L HN 0.162 nan 8.230 nan 0.000 0.447 507 T N 1.470 116.003 114.554 -0.035 0.000 2.824 507 T HA 0.805 5.147 4.350 -0.014 0.000 0.282 507 T C -0.655 174.032 174.700 -0.020 0.000 0.993 507 T CA -0.548 61.540 62.100 -0.021 0.000 0.967 507 T CB 1.601 70.464 68.868 -0.009 0.000 0.960 507 T HN 0.684 nan 8.240 nan 0.000 0.441 508 A N 3.102 125.913 122.820 -0.015 0.000 2.325 508 A HA 0.814 5.125 4.320 -0.014 0.000 0.333 508 A C -0.137 177.447 177.584 -0.001 0.000 1.155 508 A CA -0.781 51.251 52.037 -0.007 0.000 0.814 508 A CB 0.550 19.547 19.000 -0.004 0.000 1.206 508 A HN 0.942 nan 8.150 nan 0.000 0.482 509 I N 0.876 121.448 120.570 0.003 0.000 2.823 509 I HA 0.234 4.395 4.170 -0.014 0.000 0.290 509 I C 0.590 176.711 176.117 0.006 0.000 1.091 509 I CA -0.337 60.967 61.300 0.005 0.000 1.365 509 I CB 0.723 38.727 38.000 0.008 0.000 1.427 509 I HN 0.704 nan 8.210 nan 0.000 0.583 510 K N 7.090 127.494 120.400 0.006 0.000 2.172 510 K HA 0.365 4.677 4.320 -0.014 0.000 0.276 510 K C -1.034 175.570 176.600 0.006 0.000 1.013 510 K CA -0.562 55.728 56.287 0.005 0.000 0.913 510 K CB 1.034 33.537 32.500 0.005 0.000 1.055 510 K HN 0.622 nan 8.250 nan 0.000 0.461 511 M N 3.335 122.938 119.600 0.004 0.000 2.188 511 M HA 0.265 4.736 4.480 -0.014 0.000 0.357 511 M C -0.142 176.159 176.300 0.002 0.000 1.204 511 M CA -0.440 54.861 55.300 0.003 0.000 1.095 511 M CB 1.713 34.313 32.600 -0.000 0.000 1.604 511 M HN 0.777 nan 8.290 nan 0.000 0.464 512 A N 1.833 124.654 122.820 0.003 0.000 2.242 512 A HA 0.346 4.657 4.320 -0.014 0.000 0.304 512 A C -0.574 177.010 177.584 -0.001 0.000 1.100 512 A CA -0.577 51.461 52.037 0.003 0.000 0.860 512 A CB 0.501 19.504 19.000 0.006 0.000 1.168 512 A HN 0.713 nan 8.150 nan 0.000 0.503 513 D N 0.239 120.638 120.400 -0.002 0.000 2.393 513 D HA 0.294 4.925 4.640 -0.014 0.000 0.232 513 D C 1.034 177.330 176.300 -0.007 0.000 1.192 513 D CA 0.299 54.296 54.000 -0.005 0.000 0.882 513 D CB 0.387 41.184 40.800 -0.005 0.000 1.038 513 D HN 0.272 nan 8.370 nan 0.000 0.499 514 S N 2.751 118.446 115.700 -0.009 0.000 2.400 514 S HA -0.208 4.254 4.470 -0.014 0.000 0.234 514 S C 1.199 175.791 174.600 -0.013 0.000 1.049 514 S CA 1.129 59.322 58.200 -0.011 0.000 1.039 514 S CB -0.052 63.138 63.200 -0.017 0.000 0.856 514 S HN 0.601 nan 8.310 nan 0.000 0.465 515 D N 1.343 121.735 120.400 -0.013 0.000 2.311 515 D HA -0.014 4.618 4.640 -0.014 0.000 0.212 515 D C 1.524 177.817 176.300 -0.012 0.000 0.972 515 D CA 0.948 54.940 54.000 -0.013 0.000 0.887 515 D CB -0.209 40.583 40.800 -0.012 0.000 0.915 515 D HN 0.477 nan 8.370 nan 0.000 0.497 516 A N 0.071 122.885 122.820 -0.010 0.000 2.337 516 A HA 0.176 4.487 4.320 -0.014 0.000 0.227 516 A C 0.915 178.491 177.584 -0.013 0.000 1.259 516 A CA -0.241 51.789 52.037 -0.010 0.000 0.870 516 A CB -0.150 18.846 19.000 -0.007 0.000 0.927 516 A HN 0.110 nan 8.150 nan 0.000 0.497 517 L N 0.640 121.854 121.223 -0.014 0.000 2.417 517 L HA 0.342 4.673 4.340 -0.014 0.000 0.268 517 L C 0.461 177.316 176.870 -0.026 0.000 1.158 517 L CA 0.032 54.861 54.840 -0.019 0.000 0.819 517 L CB 0.625 42.674 42.059 -0.018 0.000 1.112 517 L HN 0.343 nan 8.230 nan 0.000 0.458 518 R N 1.361 121.840 120.500 -0.036 0.000 2.725 518 R HA 0.280 4.611 4.340 -0.014 0.000 0.277 518 R C 0.632 176.895 176.300 -0.061 0.000 0.987 518 R CA -0.848 55.225 56.100 -0.044 0.000 0.901 518 R CB 2.066 32.339 30.300 -0.044 0.000 1.207 518 R HN 0.314 nan 8.270 nan 0.000 0.463 519 V N 1.216 121.093 119.914 -0.061 0.000 2.282 519 V HA -0.229 3.882 4.120 -0.014 0.000 0.249 519 V C 1.961 177.991 176.094 -0.107 0.000 1.057 519 V CA 2.593 64.849 62.300 -0.073 0.000 1.032 519 V CB -0.482 31.305 31.823 -0.060 0.000 0.645 519 V HN 1.085 nan 8.190 nan 0.000 0.447 520 G N -0.685 108.039 108.800 -0.126 0.000 2.776 520 G HA2 -0.075 3.877 3.960 -0.014 0.000 0.209 520 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.209 520 G C 0.235 174.942 174.900 -0.322 0.000 1.145 520 G CA -0.085 44.896 45.100 -0.199 0.000 0.791 520 G HN 0.456 nan 8.290 nan 0.000 0.530 521 D N -0.053 120.212 120.400 -0.224 0.000 2.443 521 D HA 0.116 4.747 4.640 -0.014 0.000 0.239 521 D C -0.032 176.127 176.300 -0.236 0.000 1.136 521 D CA 0.143 54.012 54.000 -0.219 0.000 0.879 521 D CB 0.566 41.313 40.800 -0.089 0.000 1.195 521 D HN 0.256 nan 8.370 nan 0.000 0.443 522 Y N 0.490 120.789 120.300 -0.003 0.000 2.346 522 Y HA 0.221 4.762 4.550 -0.014 0.000 0.330 522 Y C 1.305 177.204 175.900 -0.000 0.000 1.178 522 Y CA 0.254 58.354 58.100 -0.001 0.000 1.331 522 Y CB 1.069 39.530 38.460 0.001 0.000 1.253 522 Y HN 0.078 nan 8.280 nan 0.000 0.529 523 T N 2.847 117.522 114.554 0.202 0.000 2.900 523 T HA 0.520 4.861 4.350 -0.014 0.000 0.295 523 T C -1.698 173.054 174.700 0.087 0.000 1.044 523 T CA -0.663 61.501 62.100 0.106 0.000 0.995 523 T CB 1.590 70.497 68.868 0.065 0.000 1.072 523 T HN 0.395 nan 8.240 nan 0.000 0.473 524 V N 2.507 122.456 119.914 0.059 0.000 2.623 524 V HA 0.874 4.985 4.120 -0.014 0.000 0.304 524 V C -0.833 175.283 176.094 0.037 0.000 1.054 524 V CA -0.507 61.819 62.300 0.044 0.000 0.882 524 V CB 1.250 33.092 31.823 0.032 0.000 1.002 524 V HN 1.108 nan 8.190 nan 0.000 0.424 525 A N 7.414 130.255 122.820 0.036 0.000 2.325 525 A HA 0.936 5.248 4.320 -0.014 0.000 0.333 525 A C -0.761 176.840 177.584 0.029 0.000 1.155 525 A CA -0.661 51.396 52.037 0.034 0.000 0.814 525 A CB 0.978 19.999 19.000 0.035 0.000 1.206 525 A HN 0.880 nan 8.150 nan 0.000 0.482 526 I N 1.443 122.030 120.570 0.027 0.000 2.499 526 I HA 0.669 4.831 4.170 -0.014 0.000 0.288 526 I C 0.463 176.592 176.117 0.021 0.000 1.048 526 I CA -0.276 61.039 61.300 0.024 0.000 1.062 526 I CB 2.315 40.329 38.000 0.023 0.000 1.238 526 I HN 0.852 nan 8.210 nan 0.000 0.426 527 G N 3.640 112.449 108.800 0.016 0.000 2.619 527 G HA2 0.255 4.206 3.960 -0.014 0.000 0.305 527 G HA3 0.255 4.206 3.960 -0.014 0.000 0.305 527 G C -1.806 173.095 174.900 0.000 0.000 1.330 527 G CA -0.708 44.396 45.100 0.007 0.000 0.789 527 G HN 0.629 nan 8.290 nan 0.000 0.487 528 N N 0.596 119.288 118.700 -0.013 0.000 2.918 528 N HA 0.393 5.124 4.740 -0.014 0.000 0.270 528 N C -1.545 173.919 175.510 -0.077 0.000 1.536 528 N CA -1.673 51.370 53.050 -0.011 0.000 0.877 528 N CB 1.611 40.106 38.487 0.013 0.000 1.190 528 N HN 0.085 nan 8.380 nan 0.000 0.492 529 P HA -0.186 nan 4.420 nan 0.000 0.216 529 P C -0.182 176.658 177.300 -0.766 0.000 1.167 529 P CA 1.699 64.465 63.100 -0.556 0.000 0.933 529 P CB 0.098 31.412 31.700 -0.644 0.000 0.793 530 F N -3.900 116.072 119.950 0.037 0.000 2.735 530 F HA 0.493 5.011 4.527 -0.015 0.000 0.308 530 F C 1.648 177.469 175.800 0.035 0.000 1.112 530 F CA 0.313 58.334 58.000 0.035 0.000 1.235 530 F CB 0.258 39.275 39.000 0.028 0.000 1.027 530 F HN 0.066 nan 8.300 nan 0.000 0.528 531 G N 0.894 109.774 108.800 0.133 0.000 2.383 531 G HA2 -0.347 3.604 3.960 -0.014 0.000 0.229 531 G HA3 -0.347 3.604 3.960 -0.014 0.000 0.229 531 G C 1.078 176.041 174.900 0.106 0.000 1.089 531 G CA 0.279 45.443 45.100 0.106 0.000 0.640 531 G HN 0.326 nan 8.290 nan 0.000 0.510 532 L N 1.547 122.856 121.223 0.143 0.000 2.661 532 L HA 0.363 4.695 4.340 -0.014 0.000 0.236 532 L C 1.662 178.585 176.870 0.089 0.000 1.176 532 L CA 1.092 55.998 54.840 0.110 0.000 0.836 532 L CB -1.280 40.850 42.059 0.120 0.000 0.960 532 L HN 1.456 nan 8.230 nan 0.000 0.455 533 G N -0.482 108.368 108.800 0.083 0.000 2.270 533 G HA2 -0.056 3.895 3.960 -0.014 0.000 0.268 533 G HA3 -0.056 3.895 3.960 -0.014 0.000 0.268 533 G C -1.339 173.594 174.900 0.056 0.000 1.312 533 G CA -0.856 44.282 45.100 0.063 0.000 1.050 533 G HN -0.025 nan 8.290 nan 0.000 0.474 534 E N 1.453 121.681 120.200 0.048 0.000 2.035 534 E HA 0.507 4.849 4.350 -0.014 0.000 0.271 534 E C -0.382 176.244 176.600 0.043 0.000 0.953 534 E CA -0.166 56.258 56.400 0.040 0.000 0.777 534 E CB 1.087 30.808 29.700 0.034 0.000 1.104 534 E HN 0.504 nan 8.360 nan 0.000 0.408 535 T N 1.160 115.740 114.554 0.045 0.000 2.829 535 T HA 0.389 4.730 4.350 -0.014 0.000 0.282 535 T C 0.155 174.878 174.700 0.038 0.000 0.990 535 T CA -0.687 61.443 62.100 0.051 0.000 1.028 535 T CB 1.631 70.540 68.868 0.068 0.000 0.951 535 T HN 0.254 nan 8.240 nan 0.000 0.460 536 V N 1.924 121.861 119.914 0.037 0.000 2.628 536 V HA 0.890 5.001 4.120 -0.014 0.000 0.306 536 V C -0.463 175.652 176.094 0.034 0.000 1.045 536 V CA -0.187 62.131 62.300 0.031 0.000 0.905 536 V CB 1.981 33.819 31.823 0.025 0.000 0.997 536 V HN 0.925 nan 8.190 nan 0.000 0.436 537 T N 3.732 118.306 114.554 0.033 0.000 2.909 537 T HA 0.712 5.054 4.350 -0.014 0.000 0.299 537 T C -0.461 174.259 174.700 0.033 0.000 1.073 537 T CA 0.216 62.337 62.100 0.036 0.000 0.999 537 T CB 1.636 70.529 68.868 0.041 0.000 1.098 537 T HN 1.554 nan 8.240 nan 0.000 0.477 538 S N 2.030 117.749 115.700 0.033 0.000 2.726 538 S HA 1.033 5.494 4.470 -0.014 0.000 0.308 538 S C 0.273 174.907 174.600 0.057 0.000 1.115 538 S CA 0.225 58.448 58.200 0.038 0.000 0.965 538 S CB 1.699 64.907 63.200 0.015 0.000 1.145 538 S HN 1.432 nan 8.310 nan 0.000 0.532 539 G N 0.228 109.083 108.800 0.091 0.000 2.512 539 G HA2 0.401 4.353 3.960 -0.014 0.000 0.181 539 G HA3 0.401 4.353 3.960 -0.014 0.000 0.181 539 G C -1.294 173.715 174.900 0.183 0.000 1.173 539 G CA -0.191 44.980 45.100 0.119 0.000 0.988 539 G HN 1.699 nan 8.290 nan 0.000 0.485 540 I N -2.453 118.173 120.570 0.094 0.000 3.279 540 I HA 0.786 4.947 4.170 -0.014 0.000 0.315 540 I C -0.761 175.346 176.117 -0.018 0.000 1.225 540 I CA -1.425 59.892 61.300 0.027 0.000 0.947 540 I CB 1.931 39.895 38.000 -0.059 0.000 1.293 540 I HN 0.379 nan 8.210 nan 0.000 0.468 541 V N 2.994 122.876 119.914 -0.054 0.000 2.397 541 V HA 0.094 4.206 4.120 -0.014 0.000 0.262 541 V C 1.076 177.130 176.094 -0.067 0.000 1.047 541 V CA 0.470 62.737 62.300 -0.056 0.000 1.003 541 V CB 0.364 32.152 31.823 -0.059 0.000 1.037 541 V HN 0.892 nan 8.190 nan 0.000 0.480 542 S N 3.499 119.155 115.700 -0.072 0.000 2.406 542 S HA 0.313 4.774 4.470 -0.014 0.000 0.224 542 S C 0.699 175.252 174.600 -0.078 0.000 1.030 542 S CA 0.836 58.991 58.200 -0.075 0.000 0.958 542 S CB 0.263 63.412 63.200 -0.086 0.000 0.811 542 S HN 0.958 nan 8.310 nan 0.000 0.489 543 A N 0.598 123.363 122.820 -0.092 0.000 2.513 543 A HA 0.638 4.950 4.320 -0.014 0.000 0.296 543 A C -1.444 176.099 177.584 -0.069 0.000 1.052 543 A CA -0.472 51.518 52.037 -0.079 0.000 0.714 543 A CB 0.935 19.874 19.000 -0.102 0.000 1.279 543 A HN 0.131 nan 8.150 nan 0.000 0.397 544 L N 3.476 124.675 121.223 -0.041 0.000 2.956 544 L HA 0.418 4.749 4.340 -0.014 0.000 0.232 544 L C 1.603 178.471 176.870 -0.003 0.000 1.291 544 L CA 1.165 55.990 54.840 -0.024 0.000 1.122 544 L CB -0.685 41.360 42.059 -0.023 0.000 1.461 544 L HN 1.351 nan 8.230 nan 0.000 0.470 545 G N 1.569 110.375 108.800 0.011 0.000 2.999 545 G HA2 -0.479 3.472 3.960 -0.014 0.000 0.335 545 G HA3 -0.479 3.472 3.960 -0.014 0.000 0.335 545 G C 0.977 175.895 174.900 0.030 0.000 1.346 545 G CA 1.084 46.212 45.100 0.046 0.000 1.351 545 G HN 0.594 nan 8.290 nan 0.000 0.902 546 R N -0.099 120.415 120.500 0.023 0.000 3.418 546 R HA -0.124 4.207 4.340 -0.014 0.000 0.274 546 R C 0.625 176.935 176.300 0.018 0.000 1.108 546 R CA 1.319 57.426 56.100 0.012 0.000 0.741 546 R CB -1.984 28.319 30.300 0.004 0.000 1.223 546 R HN 1.026 nan 8.270 nan 0.000 0.434 547 E N -0.329 119.911 120.200 0.066 0.000 2.481 547 E HA -0.139 4.203 4.350 -0.014 0.000 0.263 547 E C 0.133 176.741 176.600 0.014 0.000 0.992 547 E CA 0.055 56.450 56.400 -0.007 0.000 0.938 547 E CB 0.317 29.954 29.700 -0.106 0.000 0.933 547 E HN 0.280 nan 8.360 nan 0.000 0.453 548 N N 2.764 121.444 118.700 -0.033 0.000 3.063 548 N HA -0.059 4.673 4.740 -0.014 0.000 0.327 548 N C -1.100 174.412 175.510 0.003 0.000 1.225 548 N CA -0.023 53.024 53.050 -0.005 0.000 1.184 548 N CB -1.238 37.234 38.487 -0.026 0.000 1.438 548 N HN 0.349 nan 8.380 nan 0.000 0.555 549 F N 0.723 120.692 119.950 0.032 0.000 2.572 549 F HA 0.100 4.619 4.527 -0.014 0.000 0.370 549 F C 1.231 177.014 175.800 -0.028 0.000 1.103 549 F CA -0.076 57.954 58.000 0.049 0.000 1.286 549 F CB 0.498 39.589 39.000 0.152 0.000 1.105 549 F HN 0.102 nan 8.300 nan 0.000 0.583 550 I N 3.655 124.325 120.570 0.167 0.000 2.440 550 I HA 0.186 4.347 4.170 -0.014 0.000 0.294 550 I C -0.251 175.806 176.117 -0.101 0.000 0.995 550 I CA -0.518 60.796 61.300 0.022 0.000 1.306 550 I CB 1.432 39.441 38.000 0.016 0.000 1.407 550 I HN 0.513 nan 8.210 nan 0.000 0.501 551 Q N 3.444 123.124 119.800 -0.201 0.000 2.316 551 Q HA 0.490 4.822 4.340 -0.014 0.000 0.264 551 Q C -0.859 175.023 176.000 -0.196 0.000 0.987 551 Q CA -0.350 55.229 55.803 -0.374 0.000 0.852 551 Q CB 2.280 30.764 28.738 -0.424 0.000 1.287 551 Q HN 0.658 nan 8.270 nan 0.000 0.448 552 T N 0.519 114.975 114.554 -0.163 0.000 2.894 552 T HA 0.179 4.520 4.350 -0.014 0.000 0.309 552 T C -0.628 174.048 174.700 -0.039 0.000 1.208 552 T CA -0.681 61.377 62.100 -0.071 0.000 1.016 552 T CB 0.945 69.796 68.868 -0.028 0.000 1.192 552 T HN 0.709 nan 8.240 nan 0.000 0.491 553 D N 1.812 122.204 120.400 -0.013 0.000 2.328 553 D HA 0.229 4.860 4.640 -0.014 0.000 0.226 553 D C 0.796 177.112 176.300 0.027 0.000 1.066 553 D CA -0.164 53.841 54.000 0.008 0.000 0.861 553 D CB -0.102 40.706 40.800 0.013 0.000 0.912 553 D HN 0.513 nan 8.370 nan 0.000 0.521 554 A N 0.148 122.985 122.820 0.029 0.000 3.004 554 A HA 0.653 4.965 4.320 -0.014 0.000 0.286 554 A C 0.532 178.139 177.584 0.038 0.000 1.632 554 A CA -0.114 51.946 52.037 0.038 0.000 1.339 554 A CB -0.516 18.509 19.000 0.043 0.000 1.136 554 A HN 0.354 nan 8.150 nan 0.000 0.577 555 A N 1.406 124.250 122.820 0.040 0.000 3.907 555 A HA 0.946 5.258 4.320 -0.014 0.000 0.166 555 A C -0.776 176.830 177.584 0.036 0.000 0.948 555 A CA -0.312 51.749 52.037 0.041 0.000 1.077 555 A CB 0.421 19.452 19.000 0.051 0.000 1.553 555 A HN 1.054 nan 8.150 nan 0.000 0.740 556 I N -1.237 119.354 120.570 0.035 0.000 2.731 556 I HA 0.250 4.411 4.170 -0.014 0.000 0.286 556 I C -0.965 175.191 176.117 0.065 0.000 1.421 556 I CA -0.855 60.474 61.300 0.047 0.000 1.071 556 I CB 0.969 38.965 38.000 -0.007 0.000 1.375 556 I HN 0.415 nan 8.210 nan 0.000 0.425 557 N N 5.801 124.565 118.700 0.107 0.000 2.429 557 N HA 0.192 4.923 4.740 -0.014 0.000 0.271 557 N C 0.665 176.271 175.510 0.161 0.000 1.272 557 N CA 0.623 53.739 53.050 0.110 0.000 0.921 557 N CB 0.206 38.752 38.487 0.099 0.000 1.128 557 N HN 0.671 nan 8.380 nan 0.000 0.481 558 R N 0.101 120.667 120.500 0.109 0.000 3.840 558 R HA -0.136 4.196 4.340 -0.014 0.000 0.464 558 R C 0.590 176.955 176.300 0.109 0.000 0.986 558 R CA 1.110 57.285 56.100 0.125 0.000 1.305 558 R CB -2.081 28.324 30.300 0.174 0.000 1.950 558 R HN 0.604 nan 8.270 nan 0.000 0.526 559 G N 0.388 109.176 108.800 -0.020 0.000 2.502 559 G HA2 0.434 4.386 3.960 -0.014 0.000 0.305 559 G HA3 0.434 4.386 3.960 -0.014 0.000 0.305 559 G C -0.203 174.579 174.900 -0.197 0.000 1.190 559 G CA -0.592 44.318 45.100 -0.318 0.000 0.933 559 G HN 0.034 nan 8.290 nan 0.000 0.503 560 N N 0.305 118.871 118.700 -0.224 0.000 2.497 560 N HA 0.337 5.068 4.740 -0.014 0.000 0.271 560 N C 0.755 176.234 175.510 -0.052 0.000 1.142 560 N CA 0.193 53.185 53.050 -0.096 0.000 0.965 560 N CB 1.198 39.662 38.487 -0.037 0.000 1.077 560 N HN 0.732 nan 8.380 nan 0.000 0.462 561 S N 1.066 116.761 115.700 -0.009 0.000 2.973 561 S HA 0.166 4.628 4.470 -0.014 0.000 0.357 561 S C 1.412 176.072 174.600 0.100 0.000 1.159 561 S CA 0.127 58.354 58.200 0.046 0.000 1.423 561 S CB -0.667 62.560 63.200 0.045 0.000 1.115 561 S HN 0.598 nan 8.310 nan 0.000 0.563 562 G N 2.407 111.234 108.800 0.044 0.000 2.355 562 G HA2 0.429 4.380 3.960 -0.014 0.000 0.175 562 G HA3 0.429 4.380 3.960 -0.014 0.000 0.175 562 G C 1.050 175.983 174.900 0.055 0.000 1.624 562 G CA 0.824 45.945 45.100 0.035 0.000 1.021 562 G HN 1.179 nan 8.290 nan 0.000 0.465 563 G N -0.913 107.912 108.800 0.041 0.000 2.509 563 G HA2 0.508 4.460 3.960 -0.014 0.000 0.168 563 G HA3 0.508 4.460 3.960 -0.014 0.000 0.168 563 G C 0.391 175.316 174.900 0.042 0.000 1.415 563 G CA 0.833 45.957 45.100 0.041 0.000 0.686 563 G HN 1.119 nan 8.290 nan 0.000 0.677 564 A N 0.483 123.323 122.820 0.032 0.000 2.363 564 A HA 0.682 4.993 4.320 -0.014 0.000 0.270 564 A C -0.623 176.981 177.584 0.034 0.000 1.121 564 A CA -0.111 51.945 52.037 0.031 0.000 0.800 564 A CB 0.503 19.517 19.000 0.024 0.000 1.052 564 A HN 0.452 nan 8.150 nan 0.000 0.493 565 L N 4.041 125.285 121.223 0.035 0.000 2.349 565 L HA 0.593 4.925 4.340 -0.014 0.000 0.278 565 L C -1.238 175.650 176.870 0.030 0.000 0.996 565 L CA -0.446 54.415 54.840 0.036 0.000 0.825 565 L CB 1.528 43.611 42.059 0.040 0.000 1.243 565 L HN 0.516 nan 8.230 nan 0.000 0.412 566 V N 4.250 124.183 119.914 0.031 0.000 2.823 566 V HA 0.393 4.504 4.120 -0.014 0.000 0.312 566 V C -0.255 175.860 176.094 0.036 0.000 1.072 566 V CA -0.798 61.519 62.300 0.029 0.000 0.937 566 V CB 2.544 34.382 31.823 0.025 0.000 1.013 566 V HN 0.945 nan 8.190 nan 0.000 0.430 567 N N 3.387 122.108 118.700 0.035 0.000 2.418 567 N HA 0.217 4.949 4.740 -0.014 0.000 0.283 567 N C 0.463 176.002 175.510 0.048 0.000 1.267 567 N CA -0.556 52.522 53.050 0.047 0.000 0.975 567 N CB 0.293 38.804 38.487 0.040 0.000 1.167 567 N HN 0.319 nan 8.380 nan 0.000 0.581 568 L N -0.718 120.542 121.223 0.063 0.000 2.549 568 L HA 0.066 4.398 4.340 -0.014 0.000 0.229 568 L C 0.869 177.757 176.870 0.030 0.000 1.158 568 L CA 1.099 55.968 54.840 0.048 0.000 0.842 568 L CB -1.383 40.717 42.059 0.069 0.000 0.952 568 L HN 0.559 nan 8.230 nan 0.000 0.452 569 N N -0.591 118.127 118.700 0.029 0.000 2.236 569 N HA 0.147 4.879 4.740 -0.014 0.000 0.196 569 N C 1.325 176.845 175.510 0.016 0.000 1.114 569 N CA 0.792 53.854 53.050 0.020 0.000 0.859 569 N CB 0.595 39.094 38.487 0.019 0.000 0.982 569 N HN 0.253 nan 8.380 nan 0.000 0.493 570 G N 0.712 109.522 108.800 0.018 0.000 2.143 570 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.249 570 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.249 570 G C -0.246 174.663 174.900 0.015 0.000 0.981 570 G CA -0.011 45.098 45.100 0.015 0.000 0.665 570 G HN 0.421 nan 8.290 nan 0.000 0.528 571 E N -0.540 119.670 120.200 0.016 0.000 2.231 571 E HA 0.553 4.894 4.350 -0.014 0.000 0.277 571 E C 0.049 176.657 176.600 0.014 0.000 0.999 571 E CA -1.081 55.327 56.400 0.013 0.000 0.827 571 E CB 1.904 31.611 29.700 0.012 0.000 1.101 571 E HN 0.184 nan 8.360 nan 0.000 0.393 572 L N 4.300 125.531 121.223 0.012 0.000 2.418 572 L HA 0.071 4.402 4.340 -0.014 0.000 0.274 572 L C 0.477 177.354 176.870 0.011 0.000 1.135 572 L CA 0.660 55.508 54.840 0.013 0.000 0.870 572 L CB 0.193 42.258 42.059 0.010 0.000 1.154 572 L HN 0.672 nan 8.230 nan 0.000 0.462 573 I N 1.451 122.030 120.570 0.014 0.000 4.187 573 I HA 0.614 4.776 4.170 -0.014 0.000 0.326 573 I C 0.608 176.731 176.117 0.011 0.000 1.302 573 I CA 0.227 61.533 61.300 0.011 0.000 1.196 573 I CB 0.362 38.370 38.000 0.013 0.000 1.095 573 I HN 0.625 nan 8.210 nan 0.000 0.411 574 G N 1.457 110.268 108.800 0.019 0.000 2.519 574 G HA2 0.532 4.484 3.960 -0.014 0.000 0.292 574 G HA3 0.532 4.484 3.960 -0.014 0.000 0.292 574 G C -2.144 172.779 174.900 0.037 0.000 1.507 574 G CA -0.467 44.648 45.100 0.026 0.000 0.806 574 G HN -0.024 nan 8.290 nan 0.000 0.523 575 I N 1.040 121.638 120.570 0.046 0.000 2.362 575 I HA 0.304 4.465 4.170 -0.014 0.000 0.289 575 I C 0.141 176.315 176.117 0.096 0.000 0.994 575 I CA -1.037 60.297 61.300 0.057 0.000 1.158 575 I CB 1.392 39.419 38.000 0.044 0.000 1.315 575 I HN 0.448 nan 8.210 nan 0.000 0.451 576 N N 3.342 122.101 118.700 0.099 0.000 2.492 576 N HA 0.314 5.046 4.740 -0.014 0.000 0.262 576 N C -0.009 175.601 175.510 0.166 0.000 1.202 576 N CA 0.227 53.357 53.050 0.134 0.000 0.926 576 N CB 0.656 39.205 38.487 0.103 0.000 1.078 576 N HN 0.629 nan 8.380 nan 0.000 0.454 577 T N -0.150 114.530 114.554 0.210 0.000 2.858 577 T HA 0.764 5.105 4.350 -0.014 0.000 0.285 577 T C -1.547 173.223 174.700 0.116 0.000 1.052 577 T CA -0.798 61.432 62.100 0.218 0.000 1.009 577 T CB 0.969 70.009 68.868 0.286 0.000 1.241 577 T HN 0.426 nan 8.240 nan 0.000 0.542 578 A N 2.145 124.978 122.820 0.023 0.000 2.285 578 A HA 0.593 4.904 4.320 -0.014 0.000 0.310 578 A C 0.652 178.121 177.584 -0.191 0.000 1.266 578 A CA -0.786 51.150 52.037 -0.169 0.000 0.832 578 A CB -0.240 18.486 19.000 -0.456 0.000 1.163 578 A HN 0.891 nan 8.150 nan 0.000 0.499 579 I N 0.323 120.719 120.570 -0.290 0.000 3.862 579 I HA 0.382 4.543 4.170 -0.014 0.000 0.328 579 I C -0.682 175.265 176.117 -0.284 0.000 1.474 579 I CA 0.319 61.405 61.300 -0.356 0.000 1.215 579 I CB -0.283 37.308 38.000 -0.683 0.000 1.183 579 I HN 0.418 nan 8.210 nan 0.000 0.413 580 L N 2.375 123.464 121.223 -0.222 0.000 2.861 580 L HA 0.526 4.858 4.340 -0.014 0.000 0.290 580 L C 0.741 177.522 176.870 -0.148 0.000 1.346 580 L CA -0.472 54.263 54.840 -0.175 0.000 0.779 580 L CB 0.883 42.843 42.059 -0.164 0.000 1.143 580 L HN 0.407 nan 8.230 nan 0.000 0.548 581 A N 0.795 123.538 122.820 -0.128 0.000 2.561 581 A HA 0.371 4.682 4.320 -0.014 0.000 0.234 581 A C -1.606 175.933 177.584 -0.075 0.000 1.055 581 A CA -0.050 51.928 52.037 -0.097 0.000 0.756 581 A CB -0.482 18.482 19.000 -0.061 0.000 0.986 581 A HN 0.573 nan 8.150 nan 0.000 0.505 582 P HA -0.111 nan 4.420 nan 0.000 0.014 582 P C -0.207 177.051 177.300 -0.070 0.000 0.569 582 P CA 1.512 64.576 63.100 -0.060 0.000 1.035 582 P CB -0.386 31.286 31.700 -0.047 0.000 1.909 583 D N -1.099 119.242 120.400 -0.098 0.000 3.084 583 D HA 0.269 4.900 4.640 -0.014 0.000 0.294 583 D C 0.866 177.084 176.300 -0.137 0.000 1.165 583 D CA 1.618 55.560 54.000 -0.097 0.000 1.008 583 D CB 0.752 41.499 40.800 -0.087 0.000 1.266 583 D HN 0.298 nan 8.370 nan 0.000 0.449 584 G N -0.014 108.639 108.800 -0.246 0.000 2.767 584 G HA2 0.377 4.329 3.960 -0.014 0.000 0.686 584 G HA3 0.377 4.329 3.960 -0.014 0.000 0.686 584 G C 0.239 175.040 174.900 -0.164 0.000 1.213 584 G CA -0.316 44.592 45.100 -0.321 0.000 0.803 584 G HN 0.948 nan 8.290 nan 0.000 0.603 585 G N 1.397 110.113 108.800 -0.140 0.000 2.592 585 G HA2 0.457 4.408 3.960 -0.014 0.000 0.685 585 G HA3 0.457 4.408 3.960 -0.014 0.000 0.685 585 G C -0.416 174.429 174.900 -0.091 0.000 1.278 585 G CA 0.259 45.307 45.100 -0.087 0.000 0.822 585 G HN 2.111 nan 8.290 nan 0.000 0.652 586 N N 0.615 119.283 118.700 -0.054 0.000 2.485 586 N HA 0.482 5.213 4.740 -0.014 0.000 0.280 586 N C 1.325 176.810 175.510 -0.042 0.000 1.205 586 N CA -0.581 52.441 53.050 -0.046 0.000 0.959 586 N CB 2.389 40.883 38.487 0.012 0.000 1.206 586 N HN 0.738 nan 8.380 nan 0.000 0.545 587 I N -1.835 118.706 120.570 -0.048 0.000 3.226 587 I HA 0.115 4.276 4.170 -0.014 0.000 0.277 587 I C 0.796 176.927 176.117 0.024 0.000 1.243 587 I CA 0.994 62.273 61.300 -0.036 0.000 1.459 587 I CB -0.207 37.741 38.000 -0.085 0.000 1.093 587 I HN 0.890 nan 8.210 nan 0.000 0.453 588 G N 1.316 110.149 108.800 0.056 0.000 3.110 588 G HA2 -0.024 3.927 3.960 -0.014 0.000 0.205 588 G HA3 -0.024 3.927 3.960 -0.014 0.000 0.205 588 G C -0.029 174.917 174.900 0.077 0.000 1.019 588 G CA 0.053 45.189 45.100 0.059 0.000 0.826 588 G HN 0.305 nan 8.290 nan 0.000 0.481 589 I N 0.645 121.291 120.570 0.128 0.000 3.264 589 I HA 0.722 4.883 4.170 -0.014 0.000 0.315 589 I C -0.005 176.224 176.117 0.187 0.000 1.154 589 I CA -0.879 60.486 61.300 0.109 0.000 0.962 589 I CB 2.130 40.163 38.000 0.055 0.000 1.265 589 I HN 0.161 nan 8.210 nan 0.000 0.463 590 G N 2.271 111.123 108.800 0.087 0.000 2.356 590 G HA2 0.591 4.542 3.960 -0.014 0.000 0.322 590 G HA3 0.591 4.542 3.960 -0.014 0.000 0.322 590 G C -1.636 173.283 174.900 0.032 0.000 1.125 590 G CA -0.202 44.984 45.100 0.143 0.000 0.885 590 G HN 0.256 nan 8.290 nan 0.000 0.467 591 F N 1.276 121.225 119.950 -0.002 0.000 2.402 591 F HA 0.656 5.175 4.527 -0.014 0.000 0.355 591 F C 0.561 176.460 175.800 0.164 0.000 1.123 591 F CA -0.906 57.112 58.000 0.030 0.000 1.021 591 F CB 2.128 41.029 39.000 -0.165 0.000 1.160 591 F HN 0.623 nan 8.300 nan 0.000 0.451 592 A N 4.160 127.169 122.820 0.315 0.000 2.374 592 A HA 0.808 5.119 4.320 -0.014 0.000 0.317 592 A C -0.684 177.050 177.584 0.250 0.000 1.094 592 A CA -0.731 51.465 52.037 0.265 0.000 0.765 592 A CB 0.992 20.071 19.000 0.132 0.000 1.268 592 A HN 0.543 nan 8.150 nan 0.000 0.438 593 I N 2.766 123.419 120.570 0.138 0.000 2.529 593 I HA 0.239 4.400 4.170 -0.014 0.000 0.284 593 I C -2.007 174.096 176.117 -0.022 0.000 1.082 593 I CA -1.836 59.439 61.300 -0.042 0.000 1.406 593 I CB 0.672 38.634 38.000 -0.063 0.000 1.405 593 I HN 0.406 nan 8.210 nan 0.000 0.548 594 P HA 0.067 nan 4.420 nan 0.000 0.271 594 P C 0.817 178.100 177.300 -0.028 0.000 1.218 594 P CA -0.182 62.899 63.100 -0.031 0.000 0.780 594 P CB 0.693 32.369 31.700 -0.040 0.000 0.901 595 S N 2.441 118.132 115.700 -0.014 0.000 2.380 595 S HA -0.287 4.175 4.470 -0.014 0.000 0.229 595 S C 1.487 176.075 174.600 -0.020 0.000 1.043 595 S CA 1.816 60.008 58.200 -0.012 0.000 1.038 595 S CB -1.537 61.660 63.200 -0.005 0.000 0.872 595 S HN 0.512 nan 8.310 nan 0.000 0.456 596 N N 0.644 119.330 118.700 -0.023 0.000 2.166 596 N HA -0.072 4.659 4.740 -0.014 0.000 0.186 596 N C 1.795 177.285 175.510 -0.033 0.000 1.019 596 N CA 1.515 54.550 53.050 -0.025 0.000 0.856 596 N CB -0.246 38.227 38.487 -0.023 0.000 0.993 596 N HN 0.400 nan 8.380 nan 0.000 0.426 597 M N 0.908 120.481 119.600 -0.045 0.000 2.200 597 M HA -0.028 4.444 4.480 -0.014 0.000 0.265 597 M C 1.668 177.938 176.300 -0.050 0.000 1.066 597 M CA 1.186 56.452 55.300 -0.057 0.000 1.127 597 M CB -0.086 32.461 32.600 -0.089 0.000 1.379 597 M HN -0.125 nan 8.290 nan 0.000 0.420 598 V N 0.548 120.436 119.914 -0.043 0.000 2.343 598 V HA -0.296 3.816 4.120 -0.014 0.000 0.247 598 V C 2.439 178.511 176.094 -0.036 0.000 1.051 598 V CA 2.234 64.512 62.300 -0.035 0.000 1.036 598 V CB -1.213 30.596 31.823 -0.023 0.000 0.654 598 V HN 0.578 nan 8.190 nan 0.000 0.451 599 K N 0.777 121.158 120.400 -0.032 0.000 2.032 599 K HA -0.292 4.020 4.320 -0.014 0.000 0.209 599 K C 2.077 178.654 176.600 -0.037 0.000 1.048 599 K CA 2.330 58.598 56.287 -0.032 0.000 0.927 599 K CB -0.314 32.171 32.500 -0.024 0.000 0.712 599 K HN 0.515 nan 8.250 nan 0.000 0.441 600 N N 0.302 118.983 118.700 -0.032 0.000 2.084 600 N HA -0.149 4.582 4.740 -0.014 0.000 0.190 600 N C 1.883 177.379 175.510 -0.023 0.000 1.030 600 N CA 1.399 54.434 53.050 -0.025 0.000 0.849 600 N CB -0.088 38.386 38.487 -0.021 0.000 1.012 600 N HN 0.172 nan 8.380 nan 0.000 0.423 601 L N -0.807 120.398 121.223 -0.030 0.000 2.093 601 L HA -0.096 4.236 4.340 -0.014 0.000 0.208 601 L C 2.430 179.277 176.870 -0.039 0.000 1.085 601 L CA 1.097 55.921 54.840 -0.026 0.000 0.755 601 L CB -0.693 41.346 42.059 -0.033 0.000 0.904 601 L HN 0.277 nan 8.230 nan 0.000 0.435 602 T N -1.172 113.347 114.554 -0.059 0.000 2.777 602 T HA -0.143 4.198 4.350 -0.014 0.000 0.266 602 T C 2.114 176.736 174.700 -0.131 0.000 1.040 602 T CA 1.691 63.734 62.100 -0.096 0.000 1.141 602 T CB 0.019 68.831 68.868 -0.093 0.000 0.868 602 T HN 0.302 nan 8.240 nan 0.000 0.444 603 S N 1.222 116.858 115.700 -0.107 0.000 2.382 603 S HA -0.120 4.341 4.470 -0.014 0.000 0.228 603 S C 2.111 176.624 174.600 -0.145 0.000 1.027 603 S CA 1.034 59.155 58.200 -0.131 0.000 0.991 603 S CB -0.319 62.824 63.200 -0.095 0.000 0.823 603 S HN 0.572 nan 8.310 nan 0.000 0.469 604 Q N 0.668 120.432 119.800 -0.059 0.000 2.061 604 Q HA -0.086 4.245 4.340 -0.014 0.000 0.204 604 Q C 2.301 178.304 176.000 0.005 0.000 0.984 604 Q CA 1.442 57.268 55.803 0.038 0.000 0.846 604 Q CB -0.358 28.471 28.738 0.152 0.000 0.902 604 Q HN 0.593 nan 8.270 nan 0.000 0.421 605 M N -0.271 119.306 119.600 -0.038 0.000 2.108 605 M HA -0.181 4.291 4.480 -0.014 0.000 0.261 605 M C 2.249 178.488 176.300 -0.103 0.000 1.066 605 M CA 1.174 56.443 55.300 -0.051 0.000 1.107 605 M CB -0.599 31.953 32.600 -0.081 0.000 1.356 605 M HN 0.060 nan 8.290 nan 0.000 0.406 606 V N 1.140 120.940 119.914 -0.189 0.000 2.216 606 V HA -0.249 3.862 4.120 -0.014 0.000 0.243 606 V C 1.757 177.747 176.094 -0.173 0.000 1.044 606 V CA 2.117 64.289 62.300 -0.213 0.000 0.995 606 V CB -0.722 30.936 31.823 -0.275 0.000 0.633 606 V HN 0.507 nan 8.190 nan 0.000 0.446 607 E N -1.866 118.161 120.200 -0.289 0.000 2.485 607 E HA -0.031 4.310 4.350 -0.014 0.000 0.194 607 E C 0.709 176.951 176.600 -0.597 0.000 1.098 607 E CA 0.631 56.763 56.400 -0.448 0.000 0.878 607 E CB -0.018 29.309 29.700 -0.622 0.000 0.939 607 E HN 0.833 nan 8.360 nan 0.000 0.503 608 Y N -2.521 117.764 120.300 -0.024 0.000 2.463 608 Y HA 0.229 4.771 4.550 -0.014 0.000 0.288 608 Y C 1.651 177.540 175.900 -0.018 0.000 1.041 608 Y CA -0.289 57.800 58.100 -0.019 0.000 1.054 608 Y CB 1.459 39.906 38.460 -0.022 0.000 1.380 608 Y HN 0.130 nan 8.280 nan 0.000 0.581 609 G N 1.000 109.863 108.800 0.106 0.000 2.284 609 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.216 609 G HA3 -0.191 3.761 3.960 -0.014 0.000 0.216 609 G C 0.029 174.959 174.900 0.049 0.000 1.009 609 G CA 0.241 45.376 45.100 0.059 0.000 0.625 609 G HN 0.421 nan 8.290 nan 0.000 0.501 610 Q N -0.860 118.990 119.800 0.084 0.000 2.738 610 Q HA 0.621 4.953 4.340 -0.014 0.000 0.301 610 Q C -0.543 175.506 176.000 0.081 0.000 0.901 610 Q CA -0.558 55.277 55.803 0.053 0.000 0.756 610 Q CB 1.778 30.532 28.738 0.026 0.000 1.463 610 Q HN 1.180 nan 8.270 nan 0.000 0.432 611 V N -0.545 119.394 119.914 0.041 0.000 2.498 611 V HA 0.464 4.576 4.120 -0.014 0.000 0.279 611 V C -0.177 175.915 176.094 -0.003 0.000 1.048 611 V CA -0.794 61.529 62.300 0.038 0.000 0.967 611 V CB 0.825 32.657 31.823 0.015 0.000 0.988 611 V HN 0.674 nan 8.190 nan 0.000 0.473 612 K N 4.823 125.207 120.400 -0.027 0.000 2.081 612 K HA 0.189 4.500 4.320 -0.014 0.000 0.230 612 K C 0.375 176.941 176.600 -0.057 0.000 1.199 612 K CA 0.338 56.573 56.287 -0.087 0.000 1.130 612 K CB -0.447 31.958 32.500 -0.158 0.000 1.386 612 K HN 0.915 nan 8.250 nan 0.000 0.280 613 R N 0.294 120.768 120.500 -0.044 0.000 2.409 613 R HA 0.551 4.883 4.340 -0.014 0.000 0.313 613 R C -0.044 176.232 176.300 -0.039 0.000 0.953 613 R CA -0.897 55.180 56.100 -0.038 0.000 0.849 613 R CB 1.247 31.529 30.300 -0.029 0.000 1.171 613 R HN 0.300 nan 8.270 nan 0.000 0.458 614 G N 2.604 111.379 108.800 -0.041 0.000 2.415 614 G HA2 0.260 4.211 3.960 -0.014 0.000 0.269 614 G HA3 0.260 4.211 3.960 -0.014 0.000 0.269 614 G C -0.571 174.308 174.900 -0.034 0.000 1.209 614 G CA -0.664 44.413 45.100 -0.038 0.000 0.835 614 G HN 0.791 nan 8.290 nan 0.000 0.534 615 E N 1.224 121.407 120.200 -0.028 0.000 2.207 615 E HA 0.373 4.715 4.350 -0.014 0.000 0.270 615 E C -0.075 176.512 176.600 -0.021 0.000 0.927 615 E CA -0.998 55.388 56.400 -0.024 0.000 0.799 615 E CB 1.845 31.537 29.700 -0.014 0.000 1.172 615 E HN 0.259 nan 8.360 nan 0.000 0.404 616 L N 2.604 123.815 121.223 -0.021 0.000 2.591 616 L HA 0.257 4.588 4.340 -0.014 0.000 0.228 616 L C 1.366 178.236 176.870 0.000 0.000 1.133 616 L CA 1.505 56.337 54.840 -0.014 0.000 0.880 616 L CB -0.524 41.524 42.059 -0.019 0.000 1.033 616 L HN 1.065 nan 8.230 nan 0.000 0.450 617 G N 0.408 109.211 108.800 0.005 0.000 2.212 617 G HA2 -0.348 3.603 3.960 -0.014 0.000 0.267 617 G HA3 -0.348 3.603 3.960 -0.014 0.000 0.267 617 G C 0.460 175.374 174.900 0.024 0.000 1.002 617 G CA 0.928 46.035 45.100 0.012 0.000 0.729 617 G HN 0.604 nan 8.290 nan 0.000 0.517 618 I N -2.459 118.140 120.570 0.048 0.000 2.934 618 I HA 0.888 5.049 4.170 -0.014 0.000 0.315 618 I C 0.292 176.476 176.117 0.111 0.000 0.997 618 I CA -1.432 59.906 61.300 0.062 0.000 1.184 618 I CB 1.123 39.180 38.000 0.094 0.000 1.400 618 I HN 0.025 nan 8.210 nan 0.000 0.549 619 M N 2.621 122.258 119.600 0.062 0.000 2.433 619 M HA 0.735 5.207 4.480 -0.014 0.000 0.290 619 M C -0.280 175.924 176.300 -0.159 0.000 1.173 619 M CA -0.396 54.924 55.300 0.033 0.000 0.905 619 M CB 2.084 34.673 32.600 -0.018 0.000 1.692 619 M HN 1.106 nan 8.290 nan 0.000 0.462 620 G N 1.025 109.537 108.800 -0.479 0.000 2.335 620 G HA2 0.648 4.600 3.960 -0.014 0.000 0.291 620 G HA3 0.648 4.600 3.960 -0.014 0.000 0.291 620 G C -1.081 173.092 174.900 -1.210 0.000 1.261 620 G CA 0.210 44.910 45.100 -0.668 0.000 0.871 620 G HN 0.827 nan 8.290 nan 0.000 0.491 621 T N -3.082 111.011 114.554 -0.768 0.000 2.611 621 T HA 0.681 5.023 4.350 -0.014 0.000 0.269 621 T C -0.810 173.842 174.700 -0.081 0.000 1.032 621 T CA -0.542 61.222 62.100 -0.560 0.000 1.178 621 T CB 1.362 70.067 68.868 -0.271 0.000 1.651 621 T HN 0.533 nan 8.240 nan 0.000 0.456 622 E N 0.346 120.562 120.200 0.026 0.000 2.405 622 E HA 0.407 4.749 4.350 -0.014 0.000 0.253 622 E C 0.604 177.258 176.600 0.090 0.000 1.257 622 E CA -0.516 55.938 56.400 0.091 0.000 0.960 622 E CB 0.351 30.088 29.700 0.063 0.000 1.077 622 E HN 0.552 nan 8.360 nan 0.000 0.512 623 L N 1.573 122.815 121.223 0.030 0.000 2.653 623 L HA 0.104 4.435 4.340 -0.014 0.000 0.232 623 L C 1.142 177.968 176.870 -0.073 0.000 1.169 623 L CA 0.040 54.840 54.840 -0.067 0.000 0.951 623 L CB -0.176 41.838 42.059 -0.075 0.000 1.181 623 L HN 0.184 nan 8.230 nan 0.000 0.460 624 N N -0.818 117.866 118.700 -0.027 0.000 2.407 624 N HA 0.013 4.744 4.740 -0.014 0.000 0.182 624 N C 0.855 176.354 175.510 -0.019 0.000 1.079 624 N CA 0.268 53.302 53.050 -0.027 0.000 0.882 624 N CB 0.309 38.789 38.487 -0.011 0.000 1.106 624 N HN 0.256 nan 8.380 nan 0.000 0.461 625 S N 1.430 117.134 115.700 0.006 0.000 2.542 625 S HA -0.073 4.388 4.470 -0.014 0.000 0.287 625 S C 1.156 175.766 174.600 0.016 0.000 1.315 625 S CA 0.051 58.266 58.200 0.025 0.000 1.037 625 S CB 0.648 63.895 63.200 0.078 0.000 0.822 625 S HN 0.222 nan 8.310 nan 0.000 0.513 626 E N 1.000 121.208 120.200 0.015 0.000 2.209 626 E HA -0.137 4.205 4.350 -0.014 0.000 0.196 626 E C 1.624 178.241 176.600 0.028 0.000 0.993 626 E CA 1.245 57.649 56.400 0.008 0.000 0.819 626 E CB -0.427 29.274 29.700 0.002 0.000 0.745 626 E HN 0.637 nan 8.360 nan 0.000 0.477 627 L N 0.146 121.420 121.223 0.084 0.000 2.313 627 L HA 0.003 4.334 4.340 -0.014 0.000 0.214 627 L C 2.374 179.347 176.870 0.173 0.000 1.119 627 L CA 0.422 55.362 54.840 0.166 0.000 0.809 627 L CB -0.219 41.982 42.059 0.238 0.000 0.933 627 L HN 0.132 nan 8.230 nan 0.000 0.449 628 A N -0.071 122.745 122.820 -0.007 0.000 2.067 628 A HA -0.086 4.225 4.320 -0.014 0.000 0.217 628 A C 2.260 179.694 177.584 -0.250 0.000 1.156 628 A CA 0.919 52.687 52.037 -0.448 0.000 0.683 628 A CB -0.009 18.703 19.000 -0.481 0.000 0.808 628 A HN 0.278 nan 8.150 nan 0.000 0.455 629 K N -0.562 119.770 120.400 -0.113 0.000 2.121 629 K HA 0.216 4.527 4.320 -0.014 0.000 0.203 629 K C 2.113 178.684 176.600 -0.049 0.000 1.041 629 K CA 0.752 56.991 56.287 -0.079 0.000 0.969 629 K CB -0.188 32.281 32.500 -0.052 0.000 0.799 629 K HN 0.298 nan 8.250 nan 0.000 0.456 630 A N 0.951 123.759 122.820 -0.021 0.000 2.234 630 A HA -0.083 4.228 4.320 -0.014 0.000 0.216 630 A C 1.692 179.278 177.584 0.003 0.000 1.167 630 A CA 1.343 53.378 52.037 -0.004 0.000 0.698 630 A CB -0.422 18.584 19.000 0.011 0.000 0.779 630 A HN 0.240 nan 8.150 nan 0.000 0.475 631 M N -1.053 118.544 119.600 -0.006 0.000 2.300 631 M HA 0.135 4.607 4.480 -0.014 0.000 0.313 631 M C -0.757 175.519 176.300 -0.040 0.000 0.988 631 M CA -0.192 55.111 55.300 0.006 0.000 1.012 631 M CB 0.533 33.181 32.600 0.080 0.000 1.586 631 M HN 0.193 nan 8.290 nan 0.000 0.562 632 K N 2.116 122.473 120.400 -0.072 0.000 5.307 632 K HA -0.120 4.191 4.320 -0.014 0.000 0.461 632 K C -0.505 176.029 176.600 -0.111 0.000 1.070 632 K CA 0.231 56.466 56.287 -0.086 0.000 1.173 632 K CB -1.603 30.866 32.500 -0.051 0.000 1.918 632 K HN 0.330 nan 8.250 nan 0.000 0.321 633 V N -0.353 119.454 119.914 -0.178 0.000 2.407 633 V HA 0.301 4.413 4.120 -0.014 0.000 0.278 633 V C 0.467 176.489 176.094 -0.121 0.000 1.037 633 V CA -0.946 61.240 62.300 -0.191 0.000 0.900 633 V CB 1.561 33.160 31.823 -0.373 0.000 0.983 633 V HN 0.410 nan 8.190 nan 0.000 0.459 634 D N 3.699 124.054 120.400 -0.075 0.000 2.341 634 D HA 0.469 5.101 4.640 -0.014 0.000 0.245 634 D C 0.827 177.100 176.300 -0.045 0.000 1.106 634 D CA 1.058 55.028 54.000 -0.049 0.000 0.905 634 D CB 1.514 42.297 40.800 -0.029 0.000 1.202 634 D HN 1.506 nan 8.370 nan 0.000 0.426 635 A N 2.545 125.344 122.820 -0.035 0.000 1.786 635 A HA -0.251 4.060 4.320 -0.014 0.000 0.237 635 A C -0.102 177.462 177.584 -0.033 0.000 1.309 635 A CA 0.532 52.553 52.037 -0.026 0.000 0.713 635 A CB -1.535 17.456 19.000 -0.014 0.000 1.194 635 A HN 0.537 nan 8.150 nan 0.000 0.252 636 Q N 0.695 120.471 119.800 -0.040 0.000 2.398 636 Q HA 0.570 4.902 4.340 -0.014 0.000 0.251 636 Q C 0.200 176.188 176.000 -0.020 0.000 0.999 636 Q CA -0.246 55.529 55.803 -0.045 0.000 0.874 636 Q CB 0.838 29.535 28.738 -0.069 0.000 1.215 636 Q HN 0.818 nan 8.270 nan 0.000 0.470 637 R N 0.405 120.903 120.500 -0.004 0.000 2.812 637 R HA 0.497 4.828 4.340 -0.014 0.000 0.179 637 R C -0.569 175.748 176.300 0.028 0.000 1.407 637 R CA -0.351 55.756 56.100 0.011 0.000 1.031 637 R CB -0.244 30.061 30.300 0.007 0.000 1.491 637 R HN 0.643 nan 8.270 nan 0.000 0.619 638 G N -0.110 108.718 108.800 0.047 0.000 2.348 638 G HA2 0.603 4.554 3.960 -0.014 0.000 0.296 638 G HA3 0.603 4.554 3.960 -0.014 0.000 0.296 638 G C -1.599 173.375 174.900 0.124 0.000 1.258 638 G CA -0.356 44.789 45.100 0.074 0.000 0.868 638 G HN 0.544 nan 8.290 nan 0.000 0.488 639 A N -0.175 122.744 122.820 0.165 0.000 2.260 639 A HA 0.681 4.993 4.320 -0.014 0.000 0.308 639 A C -0.696 177.063 177.584 0.293 0.000 1.254 639 A CA -0.496 51.701 52.037 0.266 0.000 0.874 639 A CB 0.238 19.429 19.000 0.317 0.000 1.153 639 A HN 1.119 nan 8.150 nan 0.000 0.527 640 F N 3.831 123.819 119.950 0.063 0.000 2.445 640 F HA 0.403 4.921 4.527 -0.015 0.000 0.359 640 F C -0.095 175.695 175.800 -0.016 0.000 1.101 640 F CA -0.696 57.306 58.000 0.004 0.000 1.177 640 F CB 0.897 39.873 39.000 -0.040 0.000 1.110 640 F HN 0.305 nan 8.300 nan 0.000 0.522 641 V N 6.840 126.657 119.914 -0.162 0.000 2.356 641 V HA -0.019 4.092 4.120 -0.014 0.000 0.258 641 V C 0.778 176.450 176.094 -0.704 0.000 1.065 641 V CA 0.220 62.336 62.300 -0.307 0.000 0.935 641 V CB 0.641 32.411 31.823 -0.088 0.000 1.061 641 V HN 0.951 nan 8.190 nan 0.000 0.484 642 S N 4.139 119.421 115.700 -0.695 0.000 2.436 642 S HA 0.025 4.487 4.470 -0.014 0.000 0.228 642 S C 0.603 175.007 174.600 -0.326 0.000 1.014 642 S CA 0.916 58.741 58.200 -0.624 0.000 0.950 642 S CB 0.057 62.979 63.200 -0.464 0.000 0.784 642 S HN 0.947 nan 8.310 nan 0.000 0.504 643 Q N -0.775 118.886 119.800 -0.231 0.000 2.617 643 Q HA 0.519 4.850 4.340 -0.014 0.000 0.270 643 Q C -1.610 174.339 176.000 -0.084 0.000 0.967 643 Q CA -0.832 54.891 55.803 -0.133 0.000 0.887 643 Q CB 1.448 30.121 28.738 -0.108 0.000 1.516 643 Q HN -0.015 nan 8.270 nan 0.000 0.395 644 V N 3.422 123.302 119.914 -0.056 0.000 2.370 644 V HA 0.436 4.547 4.120 -0.014 0.000 0.279 644 V C -0.351 175.728 176.094 -0.024 0.000 1.029 644 V CA -0.706 61.577 62.300 -0.030 0.000 0.870 644 V CB 1.050 32.860 31.823 -0.022 0.000 0.984 644 V HN 0.813 nan 8.190 nan 0.000 0.451 645 L N 9.039 130.254 121.223 -0.014 0.000 2.485 645 L HA 0.258 4.590 4.340 -0.014 0.000 0.275 645 L C -1.923 174.939 176.870 -0.012 0.000 1.207 645 L CA -1.224 53.608 54.840 -0.012 0.000 0.855 645 L CB 0.853 42.909 42.059 -0.004 0.000 1.114 645 L HN 0.534 nan 8.230 nan 0.000 0.485 646 P HA -0.000 nan 4.420 nan 0.000 0.269 646 P C -0.244 177.050 177.300 -0.011 0.000 1.215 646 P CA 0.038 63.131 63.100 -0.012 0.000 0.780 646 P CB 0.235 31.928 31.700 -0.013 0.000 0.898 647 N N -2.034 116.660 118.700 -0.010 0.000 2.666 647 N HA -0.194 4.537 4.740 -0.014 0.000 0.248 647 N C -0.093 175.410 175.510 -0.010 0.000 1.118 647 N CA 0.428 53.472 53.050 -0.010 0.000 0.722 647 N CB -0.962 37.518 38.487 -0.011 0.000 1.050 647 N HN 0.550 nan 8.380 nan 0.000 0.550 648 S N -2.105 113.589 115.700 -0.009 0.000 2.730 648 S HA 0.449 4.910 4.470 -0.014 0.000 0.284 648 S C 1.141 175.736 174.600 -0.009 0.000 1.153 648 S CA -0.214 57.980 58.200 -0.009 0.000 0.995 648 S CB 1.999 65.195 63.200 -0.007 0.000 1.058 648 S HN 0.081 nan 8.310 nan 0.000 0.552 649 S N -0.120 115.574 115.700 -0.009 0.000 2.425 649 S HA 0.082 4.544 4.470 -0.014 0.000 0.225 649 S C 1.972 176.568 174.600 -0.007 0.000 1.024 649 S CA 0.776 58.971 58.200 -0.009 0.000 0.951 649 S CB -1.108 62.085 63.200 -0.012 0.000 0.796 649 S HN 0.891 nan 8.310 nan 0.000 0.498 650 A N 1.435 124.252 122.820 -0.005 0.000 1.898 650 A HA 0.233 4.545 4.320 -0.014 0.000 0.216 650 A C 2.399 179.981 177.584 -0.003 0.000 1.181 650 A CA 1.750 53.786 52.037 -0.002 0.000 0.620 650 A CB -1.306 17.696 19.000 0.003 0.000 0.819 650 A HN 0.674 nan 8.150 nan 0.000 0.442 651 A N -0.196 122.621 122.820 -0.005 0.000 1.841 651 A HA -0.130 4.181 4.320 -0.014 0.000 0.214 651 A C 2.189 179.769 177.584 -0.006 0.000 1.195 651 A CA 2.001 54.034 52.037 -0.007 0.000 0.611 651 A CB -0.536 18.459 19.000 -0.009 0.000 0.835 651 A HN 0.344 nan 8.150 nan 0.000 0.443 652 K N 0.250 120.645 120.400 -0.007 0.000 1.987 652 K HA -0.179 4.132 4.320 -0.014 0.000 0.216 652 K C 2.165 178.762 176.600 -0.006 0.000 1.051 652 K CA 2.081 58.364 56.287 -0.007 0.000 0.942 652 K CB -0.908 31.587 32.500 -0.008 0.000 0.722 652 K HN 0.362 nan 8.250 nan 0.000 0.444 653 A N -0.076 122.741 122.820 -0.005 0.000 1.972 653 A HA 0.082 4.393 4.320 -0.014 0.000 0.219 653 A C 0.866 178.448 177.584 -0.002 0.000 1.169 653 A CA 1.729 53.763 52.037 -0.004 0.000 0.635 653 A CB -0.521 18.477 19.000 -0.004 0.000 0.810 653 A HN 0.630 nan 8.150 nan 0.000 0.446 654 G N -1.741 107.058 108.800 -0.002 0.000 3.088 654 G HA2 0.367 4.318 3.960 -0.014 0.000 0.620 654 G HA3 0.367 4.318 3.960 -0.014 0.000 0.620 654 G C -0.949 173.952 174.900 0.002 0.000 1.375 654 G CA -0.267 44.833 45.100 0.000 0.000 1.016 654 G HN 0.847 nan 8.290 nan 0.000 0.590 655 I N 0.464 121.035 120.570 0.002 0.000 2.397 655 I HA 0.277 4.439 4.170 -0.014 0.000 0.311 655 I C -1.097 175.020 176.117 0.000 0.000 2.151 655 I CA -0.944 60.359 61.300 0.005 0.000 0.931 655 I CB 2.178 40.181 38.000 0.006 0.000 1.653 655 I HN 0.640 nan 8.210 nan 0.000 0.634 656 K N 3.114 123.515 120.400 0.002 0.000 2.523 656 K HA 0.730 5.041 4.320 -0.014 0.000 0.257 656 K C -0.642 175.952 176.600 -0.011 0.000 0.932 656 K CA -0.709 55.574 56.287 -0.006 0.000 0.812 656 K CB 2.372 34.872 32.500 -0.000 0.000 1.326 656 K HN 0.662 nan 8.250 nan 0.000 0.433 657 A N 0.933 123.729 122.820 -0.040 0.000 2.609 657 A HA 0.321 4.633 4.320 -0.014 0.000 0.232 657 A C 1.224 178.801 177.584 -0.013 0.000 1.041 657 A CA 1.801 53.787 52.037 -0.085 0.000 0.753 657 A CB -0.672 18.257 19.000 -0.119 0.000 0.966 657 A HN 1.033 nan 8.150 nan 0.000 0.510 658 G N 1.512 110.321 108.800 0.015 0.000 2.604 658 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.205 658 G HA3 -0.191 3.761 3.960 -0.014 0.000 0.205 658 G C -0.009 175.071 174.900 0.300 0.000 1.186 658 G CA 0.182 45.459 45.100 0.294 0.000 0.753 658 G HN 0.933 nan 8.290 nan 0.000 0.526 659 D N 1.310 121.799 120.400 0.148 0.000 2.548 659 D HA 0.333 4.965 4.640 -0.014 0.000 0.231 659 D C 0.398 176.800 176.300 0.171 0.000 1.142 659 D CA 0.714 54.788 54.000 0.122 0.000 0.866 659 D CB 1.694 42.538 40.800 0.072 0.000 1.190 659 D HN 0.362 nan 8.370 nan 0.000 0.469 660 V N 3.598 123.599 119.914 0.146 0.000 2.334 660 V HA 0.154 4.265 4.120 -0.014 0.000 0.281 660 V C 0.489 176.646 176.094 0.104 0.000 1.016 660 V CA -0.919 61.477 62.300 0.159 0.000 0.832 660 V CB 1.021 32.916 31.823 0.119 0.000 0.999 660 V HN 0.299 nan 8.190 nan 0.000 0.439 661 I N 4.383 125.017 120.570 0.107 0.000 2.710 661 I HA 0.072 4.234 4.170 -0.014 0.000 0.286 661 I C 1.464 177.617 176.117 0.061 0.000 1.181 661 I CA 1.117 62.461 61.300 0.073 0.000 1.430 661 I CB 0.872 38.912 38.000 0.067 0.000 1.367 661 I HN 0.689 nan 8.210 nan 0.000 0.577 662 T N 2.321 116.900 114.554 0.042 0.000 2.969 662 T HA 0.190 4.532 4.350 -0.014 0.000 0.250 662 T C 0.293 175.006 174.700 0.023 0.000 1.021 662 T CA 0.359 62.478 62.100 0.032 0.000 1.003 662 T CB 0.109 68.992 68.868 0.025 0.000 1.040 662 T HN 0.731 nan 8.240 nan 0.000 0.492 663 S N 0.395 116.107 115.700 0.019 0.000 2.625 663 S HA 0.730 5.191 4.470 -0.014 0.000 0.271 663 S C -1.806 172.798 174.600 0.006 0.000 1.161 663 S CA -0.978 57.229 58.200 0.010 0.000 0.820 663 S CB 1.846 65.051 63.200 0.008 0.000 1.137 663 S HN 0.166 nan 8.310 nan 0.000 0.470 664 L N 1.735 122.958 121.223 -0.001 0.000 2.504 664 L HA 0.479 4.810 4.340 -0.014 0.000 0.265 664 L C -1.131 175.735 176.870 -0.007 0.000 0.975 664 L CA -0.332 54.505 54.840 -0.006 0.000 0.864 664 L CB 0.868 42.918 42.059 -0.015 0.000 1.212 664 L HN 0.949 nan 8.230 nan 0.000 0.416 665 N N 3.667 122.364 118.700 -0.006 0.000 2.746 665 N HA -0.186 4.546 4.740 -0.014 0.000 0.250 665 N C 0.877 176.384 175.510 -0.004 0.000 1.055 665 N CA 1.382 54.428 53.050 -0.006 0.000 0.699 665 N CB -1.031 37.451 38.487 -0.009 0.000 0.919 665 N HN 1.128 nan 8.380 nan 0.000 0.548 666 G N -1.703 107.096 108.800 -0.002 0.000 2.458 666 G HA2 -0.406 3.546 3.960 -0.014 0.000 0.237 666 G HA3 -0.406 3.546 3.960 -0.014 0.000 0.237 666 G C 0.185 175.085 174.900 0.000 0.000 1.113 666 G CA 0.892 45.992 45.100 -0.001 0.000 0.655 666 G HN 0.529 nan 8.290 nan 0.000 0.513 667 K N 2.257 122.656 120.400 -0.001 0.000 2.298 667 K HA 0.509 4.820 4.320 -0.014 0.000 0.280 667 K C -2.374 174.227 176.600 0.002 0.000 1.032 667 K CA -1.554 54.733 56.287 -0.001 0.000 0.958 667 K CB 0.723 33.221 32.500 -0.003 0.000 0.978 667 K HN 0.151 nan 8.250 nan 0.000 0.472 668 P HA -0.002 nan 4.420 nan 0.000 0.265 668 P C -0.693 176.612 177.300 0.009 0.000 1.193 668 P CA 0.193 63.298 63.100 0.007 0.000 0.765 668 P CB 0.438 32.142 31.700 0.008 0.000 0.823 669 I N 2.752 123.330 120.570 0.015 0.000 2.437 669 I HA 0.082 4.243 4.170 -0.014 0.000 0.279 669 I C 0.988 177.124 176.117 0.031 0.000 1.028 669 I CA -0.086 61.225 61.300 0.018 0.000 1.142 669 I CB 0.872 38.884 38.000 0.020 0.000 1.266 669 I HN 0.317 nan 8.210 nan 0.000 0.461 670 S N 2.840 118.558 115.700 0.030 0.000 2.548 670 S HA 0.180 4.641 4.470 -0.014 0.000 0.215 670 S C 0.569 175.202 174.600 0.054 0.000 0.976 670 S CA -0.255 57.967 58.200 0.036 0.000 0.908 670 S CB 0.021 63.237 63.200 0.026 0.000 0.781 670 S HN 0.654 nan 8.310 nan 0.000 0.519 671 S N -0.442 115.298 115.700 0.067 0.000 2.543 671 S HA 0.540 5.002 4.470 -0.014 0.000 0.274 671 S C -0.044 174.641 174.600 0.141 0.000 1.149 671 S CA -0.832 57.432 58.200 0.106 0.000 0.866 671 S CB 0.292 63.544 63.200 0.086 0.000 1.111 671 S HN -0.025 nan 8.310 nan 0.000 0.457 672 F N 2.624 122.596 119.950 0.037 0.000 2.087 672 F HA -0.129 4.389 4.527 -0.014 0.000 0.299 672 F C 2.567 178.382 175.800 0.025 0.000 1.100 672 F CA 2.630 60.649 58.000 0.032 0.000 1.226 672 F CB -0.990 38.030 39.000 0.034 0.000 0.983 672 F HN 0.932 nan 8.300 nan 0.000 0.479 673 A N 0.525 123.415 122.820 0.117 0.000 1.870 673 A HA -0.296 4.015 4.320 -0.014 0.000 0.219 673 A C 2.509 180.065 177.584 -0.048 0.000 1.224 673 A CA 3.094 55.146 52.037 0.025 0.000 0.650 673 A CB -1.816 17.225 19.000 0.068 0.000 0.836 673 A HN 0.643 nan 8.150 nan 0.000 0.454 674 A N -0.862 121.949 122.820 -0.015 0.000 1.903 674 A HA -0.203 4.109 4.320 -0.014 0.000 0.219 674 A C 2.314 179.855 177.584 -0.071 0.000 1.191 674 A CA 1.943 53.964 52.037 -0.025 0.000 0.638 674 A CB -0.753 18.246 19.000 -0.003 0.000 0.823 674 A HN 0.664 nan 8.150 nan 0.000 0.451 675 L N -1.436 119.718 121.223 -0.117 0.000 2.027 675 L HA -0.166 4.165 4.340 -0.014 0.000 0.206 675 L C 2.816 179.534 176.870 -0.255 0.000 1.074 675 L CA 1.860 56.597 54.840 -0.172 0.000 0.745 675 L CB -0.349 41.596 42.059 -0.189 0.000 0.898 675 L HN 0.471 nan 8.230 nan 0.000 0.433 676 R N -0.472 119.779 120.500 -0.415 0.000 2.105 676 R HA -0.204 4.128 4.340 -0.014 0.000 0.239 676 R C 2.157 178.349 176.300 -0.180 0.000 1.135 676 R CA 1.567 57.434 56.100 -0.388 0.000 0.967 676 R CB -0.233 29.791 30.300 -0.459 0.000 0.861 676 R HN 0.513 nan 8.270 nan 0.000 0.442 677 A N 0.109 122.855 122.820 -0.124 0.000 1.929 677 A HA -0.136 4.175 4.320 -0.014 0.000 0.216 677 A C 1.966 179.514 177.584 -0.059 0.000 1.176 677 A CA 0.977 52.978 52.037 -0.061 0.000 0.628 677 A CB -0.271 18.713 19.000 -0.026 0.000 0.816 677 A HN 0.398 nan 8.150 nan 0.000 0.444 678 Q N -0.148 119.611 119.800 -0.068 0.000 2.119 678 Q HA -0.111 4.220 4.340 -0.014 0.000 0.201 678 Q C 2.084 178.049 176.000 -0.058 0.000 0.972 678 Q CA 1.871 57.642 55.803 -0.054 0.000 0.847 678 Q CB -0.370 28.338 28.738 -0.050 0.000 0.903 678 Q HN 0.707 nan 8.270 nan 0.000 0.433 679 V N -2.885 116.982 119.914 -0.077 0.000 3.141 679 V HA 0.046 4.158 4.120 -0.014 0.000 0.265 679 V C 1.714 177.773 176.094 -0.059 0.000 1.126 679 V CA 1.581 63.839 62.300 -0.069 0.000 1.141 679 V CB -0.873 30.898 31.823 -0.086 0.000 0.743 679 V HN 0.268 nan 8.190 nan 0.000 0.492 680 G N -0.252 108.513 108.800 -0.059 0.000 2.985 680 G HA2 0.085 4.037 3.960 -0.014 0.000 0.209 680 G HA3 0.085 4.037 3.960 -0.014 0.000 0.209 680 G C 0.915 175.790 174.900 -0.041 0.000 1.165 680 G CA 0.717 45.788 45.100 -0.048 0.000 0.776 680 G HN 0.503 nan 8.290 nan 0.000 0.541 681 T N 1.132 115.663 114.554 -0.039 0.000 3.269 681 T HA 0.469 4.811 4.350 -0.014 0.000 0.269 681 T C -0.092 174.589 174.700 -0.032 0.000 0.993 681 T CA 0.013 62.093 62.100 -0.034 0.000 0.909 681 T CB -0.171 68.679 68.868 -0.030 0.000 1.115 681 T HN 0.096 nan 8.240 nan 0.000 0.543 682 M N 1.917 121.497 119.600 -0.035 0.000 2.182 682 M HA 0.352 4.824 4.480 -0.014 0.000 0.266 682 M C -2.995 173.283 176.300 -0.038 0.000 0.989 682 M CA -1.608 53.672 55.300 -0.034 0.000 1.003 682 M CB 2.818 35.398 32.600 -0.034 0.000 1.812 682 M HN -0.193 nan 8.290 nan 0.000 0.472 683 P HA 0.249 nan 4.420 nan 0.000 0.274 683 P C -0.415 176.852 177.300 -0.055 0.000 1.231 683 P CA -0.538 62.532 63.100 -0.051 0.000 0.790 683 P CB 0.541 32.209 31.700 -0.053 0.000 0.951 684 V N 1.526 121.400 119.914 -0.066 0.000 3.212 684 V HA -0.038 4.073 4.120 -0.014 0.000 0.280 684 V C 1.924 177.985 176.094 -0.056 0.000 1.369 684 V CA 1.694 63.956 62.300 -0.063 0.000 1.428 684 V CB -1.289 30.486 31.823 -0.080 0.000 0.980 684 V HN 1.058 nan 8.190 nan 0.000 0.527 685 G N 2.199 110.971 108.800 -0.046 0.000 2.228 685 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.270 685 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.270 685 G C 0.445 175.326 174.900 -0.033 0.000 0.976 685 G CA 0.520 45.597 45.100 -0.039 0.000 0.636 685 G HN 0.945 nan 8.290 nan 0.000 0.542 686 S N 0.049 115.729 115.700 -0.033 0.000 2.589 686 S HA 0.470 4.932 4.470 -0.014 0.000 0.265 686 S C 0.461 175.047 174.600 -0.024 0.000 1.342 686 S CA 0.182 58.365 58.200 -0.028 0.000 1.005 686 S CB 0.925 64.108 63.200 -0.029 0.000 0.909 686 S HN 0.453 nan 8.310 nan 0.000 0.555 687 K N 1.859 122.247 120.400 -0.020 0.000 2.413 687 K HA 0.487 4.799 4.320 -0.014 0.000 0.257 687 K C -1.046 175.545 176.600 -0.016 0.000 0.946 687 K CA -0.399 55.878 56.287 -0.017 0.000 0.823 687 K CB 1.165 33.657 32.500 -0.014 0.000 1.109 687 K HN 0.525 nan 8.250 nan 0.000 0.427 688 L N 0.109 121.323 121.223 -0.015 0.000 2.446 688 L HA 0.475 4.807 4.340 -0.014 0.000 0.268 688 L C -0.520 176.344 176.870 -0.011 0.000 0.975 688 L CA -0.716 54.116 54.840 -0.014 0.000 0.848 688 L CB 1.878 43.926 42.059 -0.018 0.000 1.225 688 L HN 0.365 nan 8.230 nan 0.000 0.410 689 T N 5.127 119.676 114.554 -0.008 0.000 2.749 689 T HA 0.664 5.006 4.350 -0.014 0.000 0.295 689 T C -0.380 174.318 174.700 -0.003 0.000 0.936 689 T CA -0.205 61.892 62.100 -0.005 0.000 1.060 689 T CB 0.159 69.025 68.868 -0.004 0.000 0.904 689 T HN 0.491 nan 8.240 nan 0.000 0.500 690 L N 4.056 125.279 121.223 0.000 0.000 2.341 690 L HA 0.847 5.178 4.340 -0.014 0.000 0.267 690 L C 0.518 177.393 176.870 0.009 0.000 1.009 690 L CA -1.244 53.599 54.840 0.004 0.000 0.819 690 L CB 0.905 42.966 42.059 0.004 0.000 1.323 690 L HN 0.606 nan 8.230 nan 0.000 0.425 691 G N 1.683 110.490 108.800 0.012 0.000 2.325 691 G HA2 0.645 4.596 3.960 -0.014 0.000 0.298 691 G HA3 0.645 4.596 3.960 -0.014 0.000 0.298 691 G C -0.531 174.383 174.900 0.023 0.000 1.134 691 G CA -0.412 44.697 45.100 0.015 0.000 0.876 691 G HN 0.515 nan 8.290 nan 0.000 0.452 692 L N 0.938 122.176 121.223 0.025 0.000 2.376 692 L HA 0.682 5.013 4.340 -0.014 0.000 0.267 692 L C -0.257 176.633 176.870 0.034 0.000 1.035 692 L CA -1.051 53.810 54.840 0.035 0.000 0.800 692 L CB 2.031 44.111 42.059 0.034 0.000 1.290 692 L HN 0.340 nan 8.230 nan 0.000 0.462 693 L N 0.607 121.856 121.223 0.043 0.000 2.482 693 L HA 0.428 4.760 4.340 -0.014 0.000 0.269 693 L C -0.134 176.760 176.870 0.041 0.000 0.967 693 L CA -0.087 54.774 54.840 0.036 0.000 0.851 693 L CB 1.547 43.626 42.059 0.034 0.000 1.242 693 L HN 0.638 nan 8.230 nan 0.000 0.404 694 R N 1.119 121.638 120.500 0.030 0.000 2.716 694 R HA 0.234 4.565 4.340 -0.014 0.000 0.186 694 R C -0.148 176.163 176.300 0.019 0.000 0.830 694 R CA 0.544 56.662 56.100 0.030 0.000 1.059 694 R CB 0.791 31.108 30.300 0.029 0.000 1.531 694 R HN 0.727 nan 8.270 nan 0.000 0.633 695 D N -2.429 117.980 120.400 0.015 0.000 2.153 695 D HA 0.146 4.778 4.640 -0.014 0.000 0.388 695 D C 0.208 176.513 176.300 0.009 0.000 1.014 695 D CA 0.763 54.769 54.000 0.010 0.000 0.906 695 D CB 1.825 42.630 40.800 0.009 0.000 1.552 695 D HN 0.313 nan 8.370 nan 0.000 0.522 696 G N 1.808 110.615 108.800 0.012 0.000 2.885 696 G HA2 -0.031 3.920 3.960 -0.014 0.000 0.233 696 G HA3 -0.031 3.920 3.960 -0.014 0.000 0.233 696 G C -0.632 174.275 174.900 0.012 0.000 2.964 696 G CA -0.716 44.390 45.100 0.011 0.000 0.824 696 G HN -0.157 nan 8.290 nan 0.000 0.441 697 K N 0.524 120.933 120.400 0.015 0.000 2.130 697 K HA 0.724 5.036 4.320 -0.014 0.000 0.268 697 K C -0.123 176.486 176.600 0.015 0.000 0.983 697 K CA -0.583 55.712 56.287 0.014 0.000 0.893 697 K CB 2.441 34.951 32.500 0.017 0.000 1.066 697 K HN 0.550 nan 8.250 nan 0.000 0.450 698 Q N 1.098 120.905 119.800 0.012 0.000 2.353 698 Q HA 0.502 4.833 4.340 -0.014 0.000 0.275 698 Q C -1.626 174.379 176.000 0.008 0.000 1.029 698 Q CA -0.645 55.164 55.803 0.011 0.000 0.848 698 Q CB 1.936 30.680 28.738 0.009 0.000 1.390 698 Q HN 0.371 nan 8.270 nan 0.000 0.401 699 V N 1.892 121.810 119.914 0.007 0.000 3.167 699 V HA 0.657 4.769 4.120 -0.014 0.000 0.310 699 V C -1.104 174.991 176.094 0.002 0.000 1.207 699 V CA -1.043 61.259 62.300 0.004 0.000 1.059 699 V CB 2.251 34.076 31.823 0.004 0.000 1.079 699 V HN 0.944 nan 8.190 nan 0.000 0.446 700 N N 0.902 119.602 118.700 -0.000 0.000 2.225 700 N HA 0.815 5.546 4.740 -0.014 0.000 0.298 700 N C -1.047 174.460 175.510 -0.004 0.000 1.076 700 N CA -0.451 52.597 53.050 -0.003 0.000 0.792 700 N CB 2.379 40.864 38.487 -0.003 0.000 1.498 700 N HN 1.073 nan 8.380 nan 0.000 0.474 701 V N -1.580 118.330 119.914 -0.006 0.000 3.282 701 V HA 0.619 4.731 4.120 -0.014 0.000 0.295 701 V C -1.424 174.663 176.094 -0.011 0.000 1.451 701 V CA -1.161 61.134 62.300 -0.008 0.000 1.062 701 V CB 1.754 33.573 31.823 -0.007 0.000 1.128 701 V HN 0.956 nan 8.190 nan 0.000 0.456 702 N N 1.862 120.555 118.700 -0.013 0.000 2.372 702 N HA 0.533 5.265 4.740 -0.014 0.000 0.285 702 N C -0.975 174.524 175.510 -0.019 0.000 1.008 702 N CA -0.457 52.583 53.050 -0.017 0.000 0.880 702 N CB 1.850 40.327 38.487 -0.017 0.000 1.239 702 N HN 0.915 nan 8.380 nan 0.000 0.484 703 L N 0.837 122.047 121.223 -0.022 0.000 2.399 703 L HA 0.636 4.967 4.340 -0.014 0.000 0.265 703 L C 0.653 177.506 176.870 -0.028 0.000 1.089 703 L CA -0.513 54.313 54.840 -0.023 0.000 0.802 703 L CB 0.184 42.228 42.059 -0.025 0.000 1.180 703 L HN 0.549 nan 8.230 nan 0.000 0.454 704 E N 0.964 121.148 120.200 -0.027 0.000 2.316 704 E HA 0.354 4.695 4.350 -0.014 0.000 0.258 704 E C -0.686 175.894 176.600 -0.033 0.000 0.952 704 E CA -1.098 55.284 56.400 -0.031 0.000 0.818 704 E CB 1.408 31.092 29.700 -0.027 0.000 1.260 704 E HN 0.543 nan 8.360 nan 0.000 0.416 705 L N 1.842 123.042 121.223 -0.039 0.000 2.593 705 L HA -0.073 4.259 4.340 -0.014 0.000 0.287 705 L C 0.821 177.675 176.870 -0.027 0.000 1.243 705 L CA 0.995 55.812 54.840 -0.038 0.000 0.890 705 L CB 0.105 42.139 42.059 -0.042 0.000 1.134 705 L HN 0.825 nan 8.230 nan 0.000 0.502 706 Q N 3.169 122.955 119.800 -0.024 0.000 2.651 706 Q HA -0.030 4.301 4.340 -0.014 0.000 0.224 706 Q C 0.695 176.688 176.000 -0.011 0.000 1.094 706 Q CA 0.146 55.940 55.803 -0.015 0.000 1.018 706 Q CB 0.608 29.338 28.738 -0.014 0.000 1.292 706 Q HN 0.698 nan 8.270 nan 0.000 0.588 707 Q N 0.389 120.186 119.800 -0.006 0.000 2.281 707 Q HA 0.098 4.430 4.340 -0.014 0.000 0.215 707 Q C 1.047 177.047 176.000 -0.001 0.000 0.867 707 Q CA 0.582 56.382 55.803 -0.004 0.000 0.940 707 Q CB 0.343 29.079 28.738 -0.004 0.000 1.111 707 Q HN 0.599 nan 8.270 nan 0.000 0.513 708 S N 2.131 117.833 115.700 0.002 0.000 2.356 708 S HA -0.046 4.416 4.470 -0.014 0.000 0.223 708 S C 0.963 175.566 174.600 0.006 0.000 1.032 708 S CA 1.122 59.326 58.200 0.007 0.000 1.005 708 S CB -0.097 63.110 63.200 0.011 0.000 0.867 708 S HN 0.669 nan 8.310 nan 0.000 0.449 709 S N 1.967 117.669 115.700 0.003 0.000 2.411 709 S HA 0.573 5.035 4.470 -0.014 0.000 0.304 709 S C -0.534 174.066 174.600 0.001 0.000 1.098 709 S CA -0.703 57.499 58.200 0.003 0.000 1.068 709 S CB 0.722 63.923 63.200 0.002 0.000 1.032 709 S HN 0.348 nan 8.310 nan 0.000 0.511 710 Q N 2.298 122.098 119.800 0.001 0.000 2.605 710 Q HA 0.528 4.859 4.340 -0.014 0.000 0.296 710 Q C -0.750 175.248 176.000 -0.003 0.000 1.056 710 Q CA -1.157 54.645 55.803 -0.002 0.000 0.778 710 Q CB 1.406 30.141 28.738 -0.005 0.000 1.497 710 Q HN 0.675 nan 8.270 nan 0.000 0.443 711 N N -0.119 118.576 118.700 -0.007 0.000 2.525 711 N HA 0.383 5.115 4.740 -0.014 0.000 0.288 711 N C -0.398 175.096 175.510 -0.027 0.000 1.242 711 N CA -0.256 52.787 53.050 -0.012 0.000 0.905 711 N CB 1.825 40.307 38.487 -0.007 0.000 1.258 711 N HN 0.501 nan 8.380 nan 0.000 0.551 712 Q N -0.434 119.341 119.800 -0.042 0.000 1.734 712 Q HA 0.163 4.494 4.340 -0.014 0.000 0.147 712 Q C 0.847 176.771 176.000 -0.126 0.000 0.447 712 Q CA -0.179 55.577 55.803 -0.078 0.000 0.734 712 Q CB 0.178 28.868 28.738 -0.080 0.000 0.855 712 Q HN 0.449 nan 8.270 nan 0.000 0.259 713 V N -0.579 119.232 119.914 -0.171 0.000 3.271 713 V HA 0.289 4.400 4.120 -0.014 0.000 0.327 713 V C -0.007 176.025 176.094 -0.103 0.000 1.389 713 V CA 0.871 63.021 62.300 -0.250 0.000 1.156 713 V CB -0.054 31.422 31.823 -0.579 0.000 1.103 713 V HN 0.591 nan 8.190 nan 0.000 0.453 714 D N -1.202 119.169 120.400 -0.049 0.000 2.433 714 D HA 0.117 4.749 4.640 -0.014 0.000 0.211 714 D C 1.624 177.928 176.300 0.007 0.000 1.114 714 D CA 0.755 54.754 54.000 -0.002 0.000 0.837 714 D CB 0.606 41.413 40.800 0.011 0.000 0.984 714 D HN 0.276 nan 8.370 nan 0.000 0.505 715 S N -0.494 115.203 115.700 -0.006 0.000 2.348 715 S HA 0.049 4.510 4.470 -0.014 0.000 0.219 715 S C 0.792 175.399 174.600 0.013 0.000 1.033 715 S CA 0.261 58.464 58.200 0.005 0.000 0.974 715 S CB -0.045 63.154 63.200 -0.002 0.000 0.868 715 S HN 0.202 nan 8.310 nan 0.000 0.459 716 S N 2.200 117.905 115.700 0.009 0.000 2.410 716 S HA 0.205 4.667 4.470 -0.014 0.000 0.304 716 S C 1.154 175.776 174.600 0.036 0.000 1.095 716 S CA -0.450 57.763 58.200 0.022 0.000 1.089 716 S CB 1.351 64.564 63.200 0.021 0.000 0.968 716 S HN 0.540 nan 8.310 nan 0.000 0.480 717 S N 2.997 118.723 115.700 0.042 0.000 2.462 717 S HA -0.214 4.247 4.470 -0.014 0.000 0.251 717 S C 1.301 175.948 174.600 0.078 0.000 1.018 717 S CA 0.944 59.177 58.200 0.055 0.000 0.988 717 S CB -0.594 62.633 63.200 0.046 0.000 0.766 717 S HN 0.656 nan 8.310 nan 0.000 0.504 718 I N 0.175 120.794 120.570 0.082 0.000 3.252 718 I HA 0.444 4.606 4.170 -0.014 0.000 0.151 718 I C 0.282 176.531 176.117 0.220 0.000 1.031 718 I CA 0.761 62.133 61.300 0.120 0.000 1.364 718 I CB -0.011 38.048 38.000 0.099 0.000 1.211 718 I HN 0.398 nan 8.210 nan 0.000 0.436 719 F N -0.597 119.363 119.950 0.017 0.000 2.765 719 F HA 0.256 4.774 4.527 -0.015 0.000 0.313 719 F C -0.643 175.167 175.800 0.017 0.000 1.136 719 F CA -0.571 57.439 58.000 0.017 0.000 0.952 719 F CB 0.189 39.198 39.000 0.015 0.000 1.268 719 F HN 0.481 nan 8.300 nan 0.000 0.441 720 N N 1.203 119.475 118.700 -0.713 0.000 2.448 720 N HA 0.340 5.072 4.740 -0.014 0.000 0.203 720 N C -1.883 173.301 175.510 -0.543 0.000 1.794 720 N CA -0.592 52.246 53.050 -0.353 0.000 1.445 720 N CB 0.660 39.043 38.487 -0.174 0.000 1.055 720 N HN 0.546 nan 8.380 nan 0.000 0.859 721 E N 0.010 120.183 120.200 -0.044 0.000 2.956 721 E HA 0.269 4.611 4.350 -0.014 0.000 0.353 721 E C -1.195 175.392 176.600 -0.023 0.000 1.131 721 E CA -0.053 56.327 56.400 -0.033 0.000 0.851 721 E CB 0.750 30.434 29.700 -0.026 0.000 1.500 721 E HN 0.212 nan 8.360 nan 0.000 0.384 722 M N 0.729 120.316 119.600 -0.021 0.000 2.278 722 M HA 0.531 5.002 4.480 -0.014 0.000 0.227 722 M C 0.483 176.777 176.300 -0.010 0.000 1.138 722 M CA -0.211 55.081 55.300 -0.014 0.000 1.014 722 M CB 0.811 33.404 32.600 -0.011 0.000 1.289 722 M HN 0.300 nan 8.290 nan 0.000 0.567 723 S N -1.980 113.716 115.700 -0.007 0.000 2.663 723 S HA 0.474 4.936 4.470 -0.014 0.000 0.264 723 S C -1.559 173.038 174.600 -0.006 0.000 1.112 723 S CA -1.329 56.867 58.200 -0.005 0.000 0.823 723 S CB 0.487 63.681 63.200 -0.009 0.000 1.111 723 S HN 0.567 nan 8.310 nan 0.000 0.476 724 N N 0.734 119.428 118.700 -0.010 0.000 2.483 724 N HA 0.527 5.259 4.740 -0.014 0.000 0.269 724 N C -0.796 174.697 175.510 -0.027 0.000 1.209 724 N CA -0.265 52.775 53.050 -0.018 0.000 0.969 724 N CB 1.016 39.484 38.487 -0.032 0.000 1.173 724 N HN 0.628 nan 8.380 nan 0.000 0.475 725 K N 0.386 120.769 120.400 -0.028 0.000 2.413 725 K HA 0.469 4.780 4.320 -0.014 0.000 0.257 725 K C 0.489 177.066 176.600 -0.038 0.000 0.946 725 K CA -0.301 55.968 56.287 -0.029 0.000 0.823 725 K CB 0.806 33.294 32.500 -0.020 0.000 1.109 725 K HN 0.686 nan 8.250 nan 0.000 0.427 726 G N 3.782 112.556 108.800 -0.044 0.000 2.568 726 G HA2 -0.374 3.578 3.960 -0.014 0.000 0.334 726 G HA3 -0.374 3.578 3.960 -0.014 0.000 0.334 726 G C -0.118 174.741 174.900 -0.067 0.000 1.348 726 G CA 0.590 45.660 45.100 -0.050 0.000 0.949 726 G HN 0.736 nan 8.290 nan 0.000 0.532 727 K N 0.640 121.004 120.400 -0.061 0.000 2.797 727 K HA 0.105 4.416 4.320 -0.014 0.000 0.307 727 K C 0.529 177.095 176.600 -0.058 0.000 1.072 727 K CA 0.645 56.889 56.287 -0.071 0.000 0.981 727 K CB -0.725 31.746 32.500 -0.048 0.000 1.078 727 K HN 0.444 nan 8.250 nan 0.000 0.459 728 D N 1.224 121.602 120.400 -0.037 0.000 2.941 728 D HA 0.013 4.644 4.640 -0.014 0.000 0.236 728 D C -0.299 175.999 176.300 -0.004 0.000 1.147 728 D CA 0.421 54.415 54.000 -0.010 0.000 0.975 728 D CB -0.485 40.324 40.800 0.015 0.000 1.162 728 D HN 0.231 nan 8.370 nan 0.000 0.444 729 Q N 0.732 120.525 119.800 -0.012 0.000 2.819 729 Q HA 0.383 4.715 4.340 -0.014 0.000 0.392 729 Q C 0.813 176.811 176.000 -0.003 0.000 1.088 729 Q CA -0.620 55.179 55.803 -0.007 0.000 1.062 729 Q CB 0.869 29.599 28.738 -0.012 0.000 1.369 729 Q HN 0.426 nan 8.270 nan 0.000 0.434 730 G N -0.235 108.568 108.800 0.005 0.000 2.750 730 G HA2 -0.247 3.704 3.960 -0.014 0.000 0.228 730 G HA3 -0.247 3.704 3.960 -0.014 0.000 0.228 730 G C -0.637 174.266 174.900 0.005 0.000 1.367 730 G CA -0.741 44.364 45.100 0.009 0.000 0.871 730 G HN 0.261 nan 8.290 nan 0.000 0.560 731 V N 0.169 120.087 119.914 0.007 0.000 2.349 731 V HA 0.499 4.610 4.120 -0.014 0.000 0.284 731 V C 0.639 176.731 176.094 -0.002 0.000 1.014 731 V CA -0.656 61.647 62.300 0.004 0.000 0.826 731 V CB 1.347 33.176 31.823 0.011 0.000 1.009 731 V HN 0.844 nan 8.190 nan 0.000 0.431 732 V N 5.902 125.811 119.914 -0.007 0.000 2.488 732 V HA 0.249 4.360 4.120 -0.014 0.000 0.277 732 V C 0.318 176.405 176.094 -0.011 0.000 1.046 732 V CA -0.009 62.285 62.300 -0.010 0.000 0.986 732 V CB 1.811 33.626 31.823 -0.013 0.000 0.989 732 V HN 0.653 nan 8.190 nan 0.000 0.475 733 V N 7.684 127.591 119.914 -0.012 0.000 2.607 733 V HA 0.447 4.558 4.120 -0.014 0.000 0.289 733 V C 0.372 176.458 176.094 -0.013 0.000 1.053 733 V CA -0.271 62.022 62.300 -0.013 0.000 0.996 733 V CB 1.402 33.217 31.823 -0.013 0.000 0.995 733 V HN 0.973 nan 8.190 nan 0.000 0.476 734 N N 3.771 122.463 118.700 -0.014 0.000 2.752 734 N HA 0.293 5.024 4.740 -0.014 0.000 0.316 734 N C -0.337 175.166 175.510 -0.012 0.000 1.343 734 N CA -0.733 52.309 53.050 -0.013 0.000 0.875 734 N CB 0.000 38.480 38.487 -0.012 0.000 1.120 734 N HN 0.687 nan 8.380 nan 0.000 0.562 735 N N 1.741 120.434 118.700 -0.011 0.000 2.291 735 N HA -0.046 4.685 4.740 -0.014 0.000 0.281 735 N C 0.042 175.546 175.510 -0.010 0.000 1.388 735 N CA 0.224 53.269 53.050 -0.009 0.000 0.920 735 N CB -0.226 38.256 38.487 -0.008 0.000 1.276 735 N HN 0.272 nan 8.380 nan 0.000 0.493 736 V N 0.538 120.446 119.914 -0.009 0.000 3.185 736 V HA 0.307 4.418 4.120 -0.014 0.000 0.305 736 V C 0.972 177.063 176.094 -0.005 0.000 1.090 736 V CA -0.344 61.951 62.300 -0.009 0.000 1.107 736 V CB 1.030 32.848 31.823 -0.007 0.000 1.061 736 V HN 0.297 nan 8.190 nan 0.000 0.480 737 K N 1.147 121.545 120.400 -0.003 0.000 2.642 737 K HA 0.510 4.822 4.320 -0.014 0.000 0.273 737 K C 1.268 177.873 176.600 0.009 0.000 1.029 737 K CA -0.007 56.282 56.287 0.004 0.000 1.071 737 K CB 0.595 33.099 32.500 0.006 0.000 1.451 737 K HN 0.830 nan 8.250 nan 0.000 0.559 738 T N -0.228 114.335 114.554 0.015 0.000 3.010 738 T HA 0.012 4.353 4.350 -0.014 0.000 0.252 738 T C 1.652 176.366 174.700 0.024 0.000 1.047 738 T CA 1.014 63.125 62.100 0.018 0.000 1.140 738 T CB -0.204 68.676 68.868 0.020 0.000 0.885 738 T HN 0.699 nan 8.240 nan 0.000 0.464 739 G N 1.945 110.764 108.800 0.032 0.000 2.448 739 G HA2 -0.149 3.802 3.960 -0.014 0.000 0.219 739 G HA3 -0.149 3.802 3.960 -0.014 0.000 0.219 739 G C 1.059 175.981 174.900 0.037 0.000 1.127 739 G CA 1.634 46.759 45.100 0.042 0.000 0.766 739 G HN 0.699 nan 8.290 nan 0.000 0.552 740 T N -2.682 111.888 114.554 0.028 0.000 3.996 740 T HA -0.193 4.149 4.350 -0.014 0.000 0.348 740 T C -0.740 173.976 174.700 0.027 0.000 0.757 740 T CA 1.118 63.231 62.100 0.022 0.000 1.898 740 T CB -2.250 66.628 68.868 0.017 0.000 1.861 740 T HN 0.423 nan 8.240 nan 0.000 0.821 741 P HA 0.150 nan 4.420 nan 0.000 0.218 741 P C 1.751 179.071 177.300 0.033 0.000 1.149 741 P CA 1.445 64.576 63.100 0.051 0.000 0.817 741 P CB -0.254 31.499 31.700 0.089 0.000 0.785 742 A N -0.656 122.171 122.820 0.013 0.000 2.044 742 A HA 0.279 4.591 4.320 -0.014 0.000 0.213 742 A C 2.166 179.752 177.584 0.003 0.000 1.169 742 A CA 1.075 53.114 52.037 0.003 0.000 0.724 742 A CB -1.168 17.823 19.000 -0.016 0.000 0.840 742 A HN 0.139 nan 8.150 nan 0.000 0.463 743 A N -0.470 122.352 122.820 0.004 0.000 1.929 743 A HA -0.137 4.174 4.320 -0.014 0.000 0.216 743 A C 1.988 179.576 177.584 0.006 0.000 1.176 743 A CA 1.412 53.450 52.037 0.002 0.000 0.628 743 A CB -0.509 18.493 19.000 0.002 0.000 0.816 743 A HN 0.558 nan 8.150 nan 0.000 0.444 744 Q N -1.461 118.346 119.800 0.012 0.000 2.368 744 Q HA -0.104 4.227 4.340 -0.014 0.000 0.210 744 Q C 0.866 176.875 176.000 0.015 0.000 0.982 744 Q CA 0.826 56.638 55.803 0.015 0.000 0.884 744 Q CB -0.139 28.612 28.738 0.022 0.000 0.933 744 Q HN 0.604 nan 8.270 nan 0.000 0.460 745 I N -0.540 120.039 120.570 0.014 0.000 3.858 745 I HA 0.157 4.318 4.170 -0.014 0.000 0.325 745 I C 0.630 176.752 176.117 0.008 0.000 1.403 745 I CA 0.479 61.788 61.300 0.015 0.000 1.169 745 I CB 0.039 38.050 38.000 0.019 0.000 1.077 745 I HN 0.206 nan 8.210 nan 0.000 0.403 746 G N 0.971 109.772 108.800 0.003 0.000 2.160 746 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.244 746 G HA3 -0.220 3.731 3.960 -0.014 0.000 0.244 746 G C -0.253 174.640 174.900 -0.013 0.000 1.022 746 G CA -0.007 45.090 45.100 -0.006 0.000 0.741 746 G HN 0.208 nan 8.290 nan 0.000 0.508 747 L N 0.514 121.731 121.223 -0.009 0.000 2.294 747 L HA 0.566 4.897 4.340 -0.014 0.000 0.283 747 L C 0.804 177.667 176.870 -0.012 0.000 1.015 747 L CA -0.505 54.327 54.840 -0.013 0.000 0.831 747 L CB 1.393 43.446 42.059 -0.010 0.000 1.217 747 L HN 0.291 nan 8.230 nan 0.000 0.420 748 K N 2.038 122.429 120.400 -0.016 0.000 3.015 748 K HA 0.237 4.548 4.320 -0.014 0.000 0.340 748 K C 0.884 177.476 176.600 -0.013 0.000 1.002 748 K CA -0.011 56.267 56.287 -0.014 0.000 1.190 748 K CB 0.534 33.024 32.500 -0.017 0.000 1.241 748 K HN 0.454 nan 8.250 nan 0.000 0.507 749 K N -1.002 119.390 120.400 -0.013 0.000 2.262 749 K HA 0.096 4.407 4.320 -0.014 0.000 0.200 749 K C 0.506 177.098 176.600 -0.014 0.000 1.049 749 K CA 0.750 57.030 56.287 -0.012 0.000 0.979 749 K CB 0.592 33.085 32.500 -0.011 0.000 0.773 749 K HN 0.552 nan 8.250 nan 0.000 0.474 750 G N 2.091 110.882 108.800 -0.015 0.000 4.713 750 G HA2 0.165 4.117 3.960 -0.014 0.000 0.318 750 G HA3 0.165 4.117 3.960 -0.014 0.000 0.318 750 G C -1.616 173.273 174.900 -0.018 0.000 1.435 750 G CA -0.463 44.628 45.100 -0.016 0.000 0.965 750 G HN -0.030 nan 8.290 nan 0.000 0.542 751 D N 1.004 121.393 120.400 -0.019 0.000 2.381 751 D HA 0.429 5.060 4.640 -0.014 0.000 0.235 751 D C 0.560 176.849 176.300 -0.018 0.000 1.068 751 D CA -0.268 53.719 54.000 -0.022 0.000 0.832 751 D CB 2.391 43.177 40.800 -0.024 0.000 1.101 751 D HN 0.095 nan 8.370 nan 0.000 0.515 752 V N 2.259 122.162 119.914 -0.018 0.000 3.214 752 V HA 0.406 4.517 4.120 -0.014 0.000 0.306 752 V C 0.643 176.733 176.094 -0.007 0.000 1.078 752 V CA -0.578 61.715 62.300 -0.011 0.000 1.077 752 V CB 0.991 32.808 31.823 -0.010 0.000 1.121 752 V HN 0.486 nan 8.190 nan 0.000 0.468 753 I N 2.622 123.193 120.570 0.003 0.000 2.719 753 I HA 0.246 4.408 4.170 -0.014 0.000 0.275 753 I C 0.164 176.294 176.117 0.022 0.000 1.228 753 I CA -0.181 61.127 61.300 0.013 0.000 1.035 753 I CB 1.287 39.296 38.000 0.015 0.000 1.286 753 I HN 0.462 nan 8.210 nan 0.000 0.531 754 I N 1.904 122.489 120.570 0.026 0.000 3.226 754 I HA 0.134 4.295 4.170 -0.014 0.000 0.277 754 I C 1.451 177.593 176.117 0.042 0.000 1.243 754 I CA 0.627 61.945 61.300 0.030 0.000 1.459 754 I CB -0.700 37.317 38.000 0.028 0.000 1.093 754 I HN 0.428 nan 8.210 nan 0.000 0.453 755 G N 1.527 110.361 108.800 0.056 0.000 2.350 755 G HA2 0.465 4.417 3.960 -0.014 0.000 0.306 755 G HA3 0.465 4.417 3.960 -0.014 0.000 0.306 755 G C 0.455 175.389 174.900 0.056 0.000 1.094 755 G CA -0.250 44.891 45.100 0.068 0.000 0.953 755 G HN 0.281 nan 8.290 nan 0.000 0.420 756 A N 3.481 126.326 122.820 0.042 0.000 3.004 756 A HA 0.266 4.577 4.320 -0.014 0.000 0.252 756 A C 1.409 179.012 177.584 0.033 0.000 1.802 756 A CA 0.272 52.329 52.037 0.034 0.000 1.424 756 A CB -1.032 17.985 19.000 0.027 0.000 1.005 756 A HN 1.396 nan 8.150 nan 0.000 0.631 757 N N -0.227 118.499 118.700 0.043 0.000 2.815 757 N HA -0.339 4.393 4.740 -0.014 0.000 0.247 757 N C 0.888 176.412 175.510 0.023 0.000 1.030 757 N CA 2.776 55.849 53.050 0.040 0.000 0.881 757 N CB -0.684 37.821 38.487 0.030 0.000 1.134 757 N HN 0.915 nan 8.380 nan 0.000 0.582 758 Q N -5.435 114.378 119.800 0.021 0.000 7.202 758 Q HA -0.054 4.278 4.340 -0.014 0.000 0.338 758 Q C -0.010 175.995 176.000 0.009 0.000 0.933 758 Q CA -0.159 55.645 55.803 0.001 0.000 0.563 758 Q CB -0.381 28.352 28.738 -0.008 0.000 0.472 758 Q HN 0.403 nan 8.270 nan 0.000 0.823 759 Q N 0.960 120.771 119.800 0.017 0.000 2.665 759 Q HA 0.785 5.117 4.340 -0.014 0.000 0.176 759 Q C -0.580 175.436 176.000 0.026 0.000 1.025 759 Q CA 0.026 55.840 55.803 0.018 0.000 0.953 759 Q CB 1.401 30.148 28.738 0.015 0.000 2.143 759 Q HN 0.360 nan 8.270 nan 0.000 0.464 760 A N 0.608 123.442 122.820 0.024 0.000 2.320 760 A HA 0.415 4.727 4.320 -0.014 0.000 0.287 760 A C -0.637 176.964 177.584 0.029 0.000 1.181 760 A CA -0.268 51.785 52.037 0.026 0.000 0.831 760 A CB 0.339 19.353 19.000 0.023 0.000 1.102 760 A HN 0.317 nan 8.150 nan 0.000 0.513 761 V N 5.355 125.288 119.914 0.031 0.000 2.320 761 V HA 0.091 4.203 4.120 -0.014 0.000 0.257 761 V C 1.214 177.327 176.094 0.031 0.000 0.996 761 V CA -0.354 61.965 62.300 0.032 0.000 0.928 761 V CB 0.452 32.294 31.823 0.031 0.000 1.169 761 V HN 1.110 nan 8.190 nan 0.000 0.475 762 K N 1.450 121.871 120.400 0.035 0.000 2.365 762 K HA 0.000 4.312 4.320 -0.014 0.000 0.199 762 K C 0.378 177.002 176.600 0.040 0.000 1.045 762 K CA 0.918 57.224 56.287 0.033 0.000 0.962 762 K CB 0.102 32.625 32.500 0.038 0.000 0.759 762 K HN 0.696 nan 8.250 nan 0.000 0.469 763 N N -1.068 117.663 118.700 0.052 0.000 2.961 763 N HA 0.154 4.885 4.740 -0.014 0.000 0.245 763 N C 0.215 175.760 175.510 0.058 0.000 1.404 763 N CA -0.830 52.259 53.050 0.064 0.000 0.880 763 N CB 0.171 38.732 38.487 0.123 0.000 1.461 763 N HN -0.125 nan 8.380 nan 0.000 0.510 764 I N -0.231 120.373 120.570 0.056 0.000 2.423 764 I HA -0.205 3.956 4.170 -0.014 0.000 0.254 764 I C 2.202 178.345 176.117 0.043 0.000 1.151 764 I CA 1.645 62.971 61.300 0.043 0.000 1.421 764 I CB -0.572 37.450 38.000 0.037 0.000 1.079 764 I HN 0.754 nan 8.210 nan 0.000 0.431 765 A N 0.728 123.580 122.820 0.054 0.000 1.855 765 A HA -0.200 4.111 4.320 -0.014 0.000 0.215 765 A C 2.281 179.882 177.584 0.029 0.000 1.191 765 A CA 1.550 53.606 52.037 0.032 0.000 0.613 765 A CB -0.506 18.499 19.000 0.009 0.000 0.829 765 A HN 0.397 nan 8.150 nan 0.000 0.442 766 E N -0.388 119.834 120.200 0.036 0.000 2.017 766 E HA -0.166 4.175 4.350 -0.014 0.000 0.193 766 E C 2.081 178.699 176.600 0.029 0.000 0.997 766 E CA 1.030 57.449 56.400 0.031 0.000 0.804 766 E CB -0.312 29.410 29.700 0.037 0.000 0.757 766 E HN 0.489 nan 8.360 nan 0.000 0.448 767 L N 1.604 122.846 121.223 0.032 0.000 1.978 767 L HA -0.274 4.057 4.340 -0.014 0.000 0.218 767 L C 2.398 179.283 176.870 0.027 0.000 1.075 767 L CA 2.021 56.879 54.840 0.028 0.000 0.767 767 L CB -0.642 41.434 42.059 0.027 0.000 0.890 767 L HN 0.099 nan 8.230 nan 0.000 0.434 768 R N 0.032 120.549 120.500 0.027 0.000 2.193 768 R HA -0.226 4.106 4.340 -0.014 0.000 0.229 768 R C 2.271 178.588 176.300 0.028 0.000 1.110 768 R CA 1.574 57.690 56.100 0.027 0.000 0.988 768 R CB -0.077 30.240 30.300 0.028 0.000 0.871 768 R HN 0.363 nan 8.270 nan 0.000 0.458 769 K N -0.573 119.843 120.400 0.027 0.000 2.288 769 K HA -0.030 4.281 4.320 -0.014 0.000 0.201 769 K C 1.324 177.936 176.600 0.021 0.000 1.048 769 K CA 0.962 57.264 56.287 0.024 0.000 0.956 769 K CB 0.393 32.906 32.500 0.021 0.000 0.746 769 K HN 0.050 nan 8.250 nan 0.000 0.461 770 V N 0.487 120.414 119.914 0.022 0.000 2.795 770 V HA -0.002 4.109 4.120 -0.014 0.000 0.243 770 V C 1.563 177.670 176.094 0.021 0.000 1.069 770 V CA 0.628 62.940 62.300 0.020 0.000 1.089 770 V CB -0.134 31.702 31.823 0.021 0.000 0.756 770 V HN 0.215 nan 8.190 nan 0.000 0.471 771 L N 0.952 122.189 121.223 0.024 0.000 2.737 771 L HA 0.043 4.375 4.340 -0.014 0.000 0.246 771 L C 1.471 178.357 176.870 0.026 0.000 1.153 771 L CA 1.088 55.943 54.840 0.026 0.000 0.920 771 L CB -0.500 41.575 42.059 0.027 0.000 1.090 771 L HN 0.443 nan 8.230 nan 0.000 0.430 772 D N -1.429 118.985 120.400 0.024 0.000 2.415 772 D HA -0.074 4.557 4.640 -0.014 0.000 0.269 772 D C 2.012 178.323 176.300 0.018 0.000 1.099 772 D CA 0.862 54.876 54.000 0.023 0.000 0.865 772 D CB 0.417 41.232 40.800 0.025 0.000 1.359 772 D HN 0.092 nan 8.370 nan 0.000 0.506 773 S N 0.024 115.733 115.700 0.016 0.000 2.387 773 S HA -0.036 4.425 4.470 -0.014 0.000 0.221 773 S C 0.996 175.603 174.600 0.012 0.000 1.041 773 S CA 0.199 58.407 58.200 0.012 0.000 0.959 773 S CB -0.470 62.736 63.200 0.011 0.000 0.843 773 S HN 0.276 nan 8.310 nan 0.000 0.488 774 K N 1.539 121.947 120.400 0.014 0.000 2.602 774 K HA 0.509 4.820 4.320 -0.014 0.000 0.201 774 K C -2.844 173.765 176.600 0.016 0.000 1.070 774 K CA -1.661 54.634 56.287 0.013 0.000 1.026 774 K CB 1.109 33.616 32.500 0.011 0.000 1.534 774 K HN 0.071 nan 8.250 nan 0.000 0.560 775 P HA -0.088 nan 4.420 nan 0.000 0.252 775 P C 0.447 177.758 177.300 0.018 0.000 1.265 775 P CA 0.372 63.484 63.100 0.020 0.000 0.775 775 P CB 0.346 32.059 31.700 0.021 0.000 1.128 776 S N -1.739 113.970 115.700 0.015 0.000 2.288 776 S HA 0.034 4.496 4.470 -0.014 0.000 0.191 776 S C 0.770 175.379 174.600 0.015 0.000 1.028 776 S CA 0.371 58.579 58.200 0.013 0.000 1.030 776 S CB -0.866 62.340 63.200 0.010 0.000 0.932 776 S HN -0.110 nan 8.310 nan 0.000 0.463 777 V N 2.674 122.596 119.914 0.013 0.000 2.427 777 V HA 0.667 4.778 4.120 -0.014 0.000 0.286 777 V C -0.770 175.334 176.094 0.017 0.000 1.034 777 V CA -0.613 61.695 62.300 0.014 0.000 0.893 777 V CB 1.013 32.841 31.823 0.008 0.000 0.982 777 V HN 0.568 nan 8.190 nan 0.000 0.452 778 L N 5.142 126.379 121.223 0.023 0.000 2.404 778 L HA 0.880 5.211 4.340 -0.014 0.000 0.272 778 L C -0.186 176.707 176.870 0.037 0.000 0.980 778 L CA -0.340 54.517 54.840 0.029 0.000 0.836 778 L CB 1.504 43.582 42.059 0.031 0.000 1.238 778 L HN 0.706 nan 8.230 nan 0.000 0.408 779 A N 5.987 128.834 122.820 0.044 0.000 2.363 779 A HA 0.619 4.930 4.320 -0.014 0.000 0.296 779 A C -1.256 176.385 177.584 0.095 0.000 1.237 779 A CA -0.518 51.562 52.037 0.071 0.000 0.773 779 A CB 0.526 19.560 19.000 0.057 0.000 1.153 779 A HN 0.516 nan 8.150 nan 0.000 0.473 780 L N 2.812 124.091 121.223 0.094 0.000 2.433 780 L HA 0.116 4.448 4.340 -0.014 0.000 0.284 780 L C -0.112 176.836 176.870 0.131 0.000 1.120 780 L CA 0.078 54.971 54.840 0.087 0.000 0.879 780 L CB -0.811 41.278 42.059 0.050 0.000 1.232 780 L HN 0.609 nan 8.230 nan 0.000 0.454 781 N N 4.401 123.206 118.700 0.175 0.000 2.950 781 N HA 0.083 4.814 4.740 -0.014 0.000 0.313 781 N C 0.325 175.881 175.510 0.077 0.000 1.213 781 N CA 0.087 53.292 53.050 0.258 0.000 1.184 781 N CB -0.415 38.227 38.487 0.258 0.000 1.454 781 N HN 0.618 nan 8.380 nan 0.000 0.532 782 I N -1.625 118.938 120.570 -0.012 0.000 2.499 782 I HA 0.376 4.538 4.170 -0.014 0.000 0.296 782 I C -0.453 175.602 176.117 -0.103 0.000 0.992 782 I CA -0.800 60.474 61.300 -0.043 0.000 1.297 782 I CB 1.334 39.312 38.000 -0.037 0.000 1.410 782 I HN 0.115 nan 8.210 nan 0.000 0.507 783 Q N 6.488 126.247 119.800 -0.067 0.000 2.589 783 Q HA 0.266 4.597 4.340 -0.014 0.000 0.245 783 Q C -1.065 174.906 176.000 -0.047 0.000 0.931 783 Q CA -0.672 55.086 55.803 -0.075 0.000 0.730 783 Q CB 0.899 29.602 28.738 -0.058 0.000 1.315 783 Q HN 0.980 nan 8.270 nan 0.000 0.469 784 R N 0.904 121.374 120.500 -0.049 0.000 4.902 784 R HA 0.430 4.761 4.340 -0.014 0.000 0.201 784 R C 0.627 176.909 176.300 -0.030 0.000 2.020 784 R CA 0.565 56.644 56.100 -0.035 0.000 1.674 784 R CB -0.637 29.643 30.300 -0.034 0.000 1.349 784 R HN 0.881 nan 8.270 nan 0.000 0.813 785 G N 0.783 109.567 108.800 -0.027 0.000 3.922 785 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.208 785 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.208 785 G C 0.344 175.230 174.900 -0.023 0.000 1.491 785 G CA 0.322 45.409 45.100 -0.022 0.000 1.017 785 G HN 0.474 nan 8.290 nan 0.000 0.603 786 D N 0.697 121.080 120.400 -0.029 0.000 3.161 786 D HA 0.193 4.824 4.640 -0.014 0.000 0.287 786 D C 1.686 177.960 176.300 -0.043 0.000 1.343 786 D CA 1.007 54.989 54.000 -0.029 0.000 1.070 786 D CB -0.549 40.237 40.800 -0.023 0.000 1.188 786 D HN 0.797 nan 8.370 nan 0.000 0.409 787 S N 1.072 116.741 115.700 -0.051 0.000 2.673 787 S HA 0.071 4.533 4.470 -0.014 0.000 0.308 787 S C 0.092 174.623 174.600 -0.115 0.000 1.246 787 S CA 0.065 58.220 58.200 -0.075 0.000 1.077 787 S CB 0.177 63.336 63.200 -0.069 0.000 0.814 787 S HN 0.050 nan 8.310 nan 0.000 0.503 788 T N 5.462 119.918 114.554 -0.163 0.000 3.331 788 T HA 0.403 4.745 4.350 -0.014 0.000 0.381 788 T C 0.464 174.827 174.700 -0.561 0.000 1.656 788 T CA -0.634 61.301 62.100 -0.276 0.000 1.453 788 T CB -0.689 68.075 68.868 -0.172 0.000 1.066 788 T HN 0.734 nan 8.240 nan 0.000 0.655 789 I N -1.269 118.996 120.570 -0.508 0.000 3.078 789 I HA 0.670 4.832 4.170 -0.014 0.000 0.318 789 I C -1.041 174.608 176.117 -0.779 0.000 1.016 789 I CA -1.381 59.588 61.300 -0.552 0.000 1.130 789 I CB 1.009 38.879 38.000 -0.217 0.000 1.397 789 I HN 0.220 nan 8.210 nan 0.000 0.570 790 Y N 2.936 123.239 120.300 0.005 0.000 2.609 790 Y HA 0.474 5.015 4.550 -0.014 0.000 0.350 790 Y C -0.517 175.387 175.900 0.006 0.000 1.050 790 Y CA -0.832 57.271 58.100 0.005 0.000 1.290 790 Y CB 0.646 39.109 38.460 0.005 0.000 1.094 790 Y HN 0.252 nan 8.280 nan 0.000 0.583 791 L N 2.784 124.062 121.223 0.092 0.000 2.454 791 L HA 0.472 4.803 4.340 -0.014 0.000 0.256 791 L C 0.485 177.396 176.870 0.070 0.000 1.136 791 L CA -0.719 54.159 54.840 0.064 0.000 0.804 791 L CB 0.792 42.869 42.059 0.029 0.000 1.181 791 L HN 0.517 nan 8.230 nan 0.000 0.469 792 L N 0.000 121.254 121.223 0.052 0.000 2.949 792 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 792 L CA 0.000 54.867 54.840 0.045 0.000 0.813 792 L CB 0.000 42.082 42.059 0.038 0.000 0.961 792 L HN 0.000 nan 8.230 nan 0.000 0.502