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 2iye_1_A DATA FIRST_RESID 384 DATA SEQUENCE ALSLYEKMLH KGMIIKNSNV YEKIKEIDTI IFDKTGTLTY GTPIVTQFIG DATA SEQUENCE DSLSLAYAAS VEALSSHPIA KAIVKYAKEQ GVKILEVKDF KEISGIGVRG DATA SEQUENCE KISDKIIEVK KAEXXXDIAV YINGEPIASF NISDVPRPNL KDYLEKLKNE DATA SEQUENCE GLKIIILSGD KEDKVKELSK ELNIQEYYSN LSPEDKVRII EKLKQNGNKV DATA SEQUENCE LMIGDGVNDA AALALADVSV AMGNGVDISK NVADIILVSN DIGTLLGLIK DATA SEQUENCE NR 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 384 A HA 0.000 nan 4.320 nan 0.000 0.244 384 A C 0.000 177.581 177.584 -0.005 0.000 1.274 384 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 384 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 385 L N 1.867 123.088 121.223 -0.004 0.000 2.334 385 L HA 0.549 4.885 4.340 -0.008 0.000 0.275 385 L C 0.783 177.663 176.870 0.016 0.000 1.036 385 L CA -0.400 54.441 54.840 0.001 0.000 0.807 385 L CB 1.794 43.845 42.059 -0.013 0.000 1.231 385 L HN 0.753 nan 8.230 nan 0.000 0.438 386 S N 2.082 117.805 115.700 0.039 0.000 2.546 386 S HA -0.021 4.444 4.470 -0.008 0.000 0.290 386 S C 1.247 175.894 174.600 0.078 0.000 1.262 386 S CA -0.647 57.593 58.200 0.065 0.000 1.083 386 S CB 0.470 63.736 63.200 0.110 0.000 0.859 386 S HN 0.616 nan 8.310 nan 0.000 0.495 387 L N 3.913 125.161 121.223 0.042 0.000 2.255 387 L HA -0.305 4.030 4.340 -0.008 0.000 0.236 387 L C 1.898 178.852 176.870 0.139 0.000 1.129 387 L CA 2.874 57.735 54.840 0.035 0.000 0.853 387 L CB -1.883 40.142 42.059 -0.055 0.000 0.942 387 L HN 0.985 nan 8.230 nan 0.000 0.451 388 Y N -0.027 120.322 120.300 0.080 0.000 2.256 388 Y HA -0.220 4.323 4.550 -0.011 0.000 0.288 388 Y C 2.462 178.407 175.900 0.074 0.000 1.155 388 Y CA 2.251 60.414 58.100 0.105 0.000 1.203 388 Y CB -0.172 38.337 38.460 0.081 0.000 0.980 388 Y HN 0.503 nan 8.280 nan 0.000 0.530 389 E N -0.300 119.906 120.200 0.010 0.000 2.112 389 E HA -0.129 4.216 4.350 -0.008 0.000 0.190 389 E C 2.041 178.602 176.600 -0.065 0.000 0.979 389 E CA 0.782 57.134 56.400 -0.080 0.000 0.814 389 E CB 0.046 29.745 29.700 -0.002 0.000 0.762 389 E HN 0.483 nan 8.360 nan 0.000 0.460 390 K N 0.376 120.773 120.400 -0.005 0.000 2.009 390 K HA -0.155 4.160 4.320 -0.008 0.000 0.210 390 K C 2.137 178.766 176.600 0.048 0.000 1.049 390 K CA 1.349 57.660 56.287 0.039 0.000 0.929 390 K CB -0.122 32.401 32.500 0.038 0.000 0.714 390 K HN 0.100 nan 8.250 nan 0.000 0.440 391 M N 0.852 120.462 119.600 0.016 0.000 2.080 391 M HA -0.139 4.336 4.480 -0.008 0.000 0.260 391 M C 2.320 178.597 176.300 -0.039 0.000 1.068 391 M CA 1.531 56.839 55.300 0.013 0.000 1.109 391 M CB -0.911 31.717 32.600 0.046 0.000 1.342 391 M HN 0.171 nan 8.290 nan 0.000 0.405 392 L N -1.163 119.979 121.223 -0.136 0.000 2.187 392 L HA -0.244 4.092 4.340 -0.008 0.000 0.213 392 L C 2.449 179.327 176.870 0.013 0.000 1.100 392 L CA 1.020 55.784 54.840 -0.126 0.000 0.765 392 L CB -0.738 41.176 42.059 -0.242 0.000 0.904 392 L HN 0.337 nan 8.230 nan 0.000 0.437 393 H N 0.237 119.260 119.070 -0.079 0.000 2.529 393 H HA -0.029 4.521 4.556 -0.009 0.000 0.277 393 H C 1.654 176.965 175.328 -0.027 0.000 0.999 393 H CA 1.083 57.105 56.048 -0.044 0.000 1.256 393 H CB 0.262 30.003 29.762 -0.034 0.000 1.402 393 H HN 0.181 nan 8.280 nan 0.000 0.566 394 K N -1.363 119.034 120.400 -0.004 0.000 2.358 394 K HA 0.250 4.565 4.320 -0.008 0.000 0.197 394 K C 0.616 177.198 176.600 -0.030 0.000 1.025 394 K CA 0.452 56.712 56.287 -0.045 0.000 1.104 394 K CB 1.141 33.635 32.500 -0.010 0.000 0.855 394 K HN 0.302 nan 8.250 nan 0.000 0.531 395 G N 1.747 110.535 108.800 -0.020 0.000 2.131 395 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.201 395 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.201 395 G C -0.169 174.725 174.900 -0.011 0.000 1.000 395 G CA -0.295 44.796 45.100 -0.015 0.000 0.680 395 G HN 0.117 nan 8.290 nan 0.000 0.514 396 M N 0.120 119.710 119.600 -0.018 0.000 2.457 396 M HA 0.584 5.059 4.480 -0.008 0.000 0.300 396 M C -0.196 176.083 176.300 -0.036 0.000 1.141 396 M CA -0.768 54.522 55.300 -0.017 0.000 0.901 396 M CB 2.503 35.099 32.600 -0.007 0.000 1.687 396 M HN 0.019 nan 8.290 nan 0.000 0.449 397 I N 4.010 124.569 120.570 -0.018 0.000 2.321 397 I HA 0.370 4.536 4.170 -0.008 0.000 0.291 397 I C -0.536 175.603 176.117 0.038 0.000 0.998 397 I CA -0.765 60.538 61.300 0.005 0.000 1.227 397 I CB 0.998 39.023 38.000 0.041 0.000 1.368 397 I HN 0.468 nan 8.210 nan 0.000 0.466 398 I N 6.296 126.925 120.570 0.099 0.000 2.428 398 I HA 0.236 4.401 4.170 -0.008 0.000 0.296 398 I C 0.780 176.956 176.117 0.098 0.000 0.985 398 I CA -0.411 60.921 61.300 0.053 0.000 1.260 398 I CB 1.479 39.471 38.000 -0.014 0.000 1.389 398 I HN 0.612 nan 8.210 nan 0.000 0.484 399 K N 5.318 125.715 120.400 -0.004 0.000 2.015 399 K HA -0.017 4.299 4.320 -0.008 0.000 0.215 399 K C 1.067 177.658 176.600 -0.015 0.000 1.027 399 K CA 1.411 57.695 56.287 -0.005 0.000 0.960 399 K CB 0.106 32.589 32.500 -0.028 0.000 0.798 399 K HN 0.749 nan 8.250 nan 0.000 0.447 400 N N -0.721 117.960 118.700 -0.032 0.000 2.305 400 N HA 0.075 4.811 4.740 -0.008 0.000 0.248 400 N C -0.856 174.662 175.510 0.014 0.000 1.290 400 N CA 0.577 53.620 53.050 -0.013 0.000 0.873 400 N CB 1.034 39.512 38.487 -0.016 0.000 1.261 400 N HN 0.340 nan 8.380 nan 0.000 0.504 401 S N 0.055 115.756 115.700 0.002 0.000 2.749 401 S HA -0.312 4.153 4.470 -0.008 0.000 0.265 401 S C 0.955 175.636 174.600 0.135 0.000 1.307 401 S CA 1.587 59.874 58.200 0.146 0.000 1.452 401 S CB -2.044 61.343 63.200 0.312 0.000 1.834 401 S HN 0.774 nan 8.310 nan 0.000 0.691 402 N N 0.398 119.121 118.700 0.039 0.000 2.453 402 N HA -0.016 4.719 4.740 -0.008 0.000 0.183 402 N C 1.602 177.113 175.510 0.001 0.000 1.041 402 N CA 1.004 54.072 53.050 0.030 0.000 0.900 402 N CB -0.070 38.422 38.487 0.009 0.000 0.961 402 N HN 0.437 nan 8.380 nan 0.000 0.443 403 V N 0.099 119.965 119.914 -0.080 0.000 2.548 403 V HA -0.186 3.929 4.120 -0.008 0.000 0.249 403 V C 1.169 177.212 176.094 -0.085 0.000 1.055 403 V CA 1.459 63.685 62.300 -0.125 0.000 1.065 403 V CB -0.638 31.059 31.823 -0.210 0.000 0.681 403 V HN 0.331 nan 8.190 nan 0.000 0.462 404 Y N 1.632 121.940 120.300 0.014 0.000 2.333 404 Y HA -0.159 4.384 4.550 -0.012 0.000 0.290 404 Y C 2.453 178.358 175.900 0.008 0.000 1.144 404 Y CA 1.757 59.865 58.100 0.013 0.000 1.228 404 Y CB -0.251 38.220 38.460 0.019 0.000 0.985 404 Y HN 0.610 nan 8.280 nan 0.000 0.542 405 E N -0.435 119.857 120.200 0.154 0.000 2.474 405 E HA 0.020 4.366 4.350 -0.008 0.000 0.195 405 E C 1.682 178.311 176.600 0.047 0.000 1.039 405 E CA 0.149 56.601 56.400 0.088 0.000 0.881 405 E CB 0.063 29.806 29.700 0.071 0.000 0.970 405 E HN 0.286 nan 8.360 nan 0.000 0.486 406 K N 0.673 121.092 120.400 0.032 0.000 2.348 406 K HA 0.210 4.525 4.320 -0.008 0.000 0.194 406 K C 1.801 178.401 176.600 0.001 0.000 1.052 406 K CA -0.001 56.290 56.287 0.008 0.000 1.004 406 K CB 0.289 32.785 32.500 -0.007 0.000 0.873 406 K HN 0.128 nan 8.250 nan 0.000 0.523 407 I N 1.500 122.073 120.570 0.005 0.000 2.252 407 I HA -0.282 3.884 4.170 -0.008 0.000 0.245 407 I C 1.758 177.880 176.117 0.008 0.000 1.102 407 I CA 1.257 62.558 61.300 0.000 0.000 1.385 407 I CB -0.093 37.912 38.000 0.007 0.000 1.064 407 I HN 0.105 nan 8.210 nan 0.000 0.414 408 K N 0.867 121.280 120.400 0.022 0.000 2.163 408 K HA -0.266 4.049 4.320 -0.008 0.000 0.210 408 K C 1.539 178.145 176.600 0.009 0.000 1.048 408 K CA 2.193 58.492 56.287 0.020 0.000 0.928 408 K CB -0.321 32.194 32.500 0.026 0.000 0.716 408 K HN 0.593 nan 8.250 nan 0.000 0.459 409 E N 1.221 121.424 120.200 0.005 0.000 2.476 409 E HA 0.054 4.399 4.350 -0.008 0.000 0.196 409 E C 0.545 177.141 176.600 -0.006 0.000 1.029 409 E CA -0.241 56.159 56.400 -0.000 0.000 0.896 409 E CB -0.142 29.559 29.700 0.001 0.000 1.012 409 E HN 0.338 nan 8.360 nan 0.000 0.475 410 I N 0.610 121.174 120.570 -0.011 0.000 2.638 410 I HA 0.183 4.348 4.170 -0.008 0.000 0.286 410 I C -0.293 175.813 176.117 -0.018 0.000 1.088 410 I CA -0.327 60.962 61.300 -0.019 0.000 1.397 410 I CB 0.965 38.947 38.000 -0.029 0.000 1.414 410 I HN -0.063 nan 8.210 nan 0.000 0.566 411 D N 1.701 122.090 120.400 -0.019 0.000 2.469 411 D HA 0.126 4.761 4.640 -0.008 0.000 0.213 411 D C -0.118 176.169 176.300 -0.022 0.000 1.135 411 D CA -0.075 53.914 54.000 -0.018 0.000 0.834 411 D CB 0.594 41.387 40.800 -0.012 0.000 1.009 411 D HN 0.582 nan 8.370 nan 0.000 0.507 412 T N 0.692 115.229 114.554 -0.027 0.000 2.879 412 T HA 0.510 4.855 4.350 -0.008 0.000 0.290 412 T C -0.501 174.169 174.700 -0.050 0.000 0.993 412 T CA -0.492 61.592 62.100 -0.026 0.000 0.975 412 T CB 1.729 70.590 68.868 -0.012 0.000 0.981 412 T HN 0.028 nan 8.240 nan 0.000 0.439 413 I N 3.811 124.342 120.570 -0.064 0.000 2.389 413 I HA 0.504 4.669 4.170 -0.008 0.000 0.288 413 I C -0.587 175.451 176.117 -0.131 0.000 0.999 413 I CA -0.853 60.364 61.300 -0.138 0.000 1.129 413 I CB 1.447 39.346 38.000 -0.169 0.000 1.288 413 I HN 0.469 nan 8.210 nan 0.000 0.444 414 I N 6.012 126.464 120.570 -0.198 0.000 2.433 414 I HA 0.369 4.534 4.170 -0.008 0.000 0.292 414 I C -1.056 174.939 176.117 -0.204 0.000 1.001 414 I CA -0.524 60.725 61.300 -0.084 0.000 1.119 414 I CB 1.774 39.763 38.000 -0.018 0.000 1.289 414 I HN 0.328 nan 8.210 nan 0.000 0.438 415 F N 3.548 123.555 119.950 0.095 0.000 2.402 415 F HA 0.242 4.773 4.527 0.006 0.000 0.355 415 F C 0.359 176.203 175.800 0.074 0.000 1.123 415 F CA -0.679 57.373 58.000 0.087 0.000 1.021 415 F CB 1.007 40.077 39.000 0.117 0.000 1.160 415 F HN 0.345 nan 8.300 nan 0.000 0.451 416 D N 4.266 124.793 120.400 0.211 0.000 2.402 416 D HA 0.022 4.657 4.640 -0.008 0.000 0.235 416 D C 1.338 177.725 176.300 0.145 0.000 1.226 416 D CA 0.186 54.274 54.000 0.147 0.000 0.918 416 D CB 0.676 41.530 40.800 0.090 0.000 1.043 416 D HN 0.593 nan 8.370 nan 0.000 0.506 417 K N 2.075 122.550 120.400 0.125 0.000 2.071 417 K HA -0.177 4.138 4.320 -0.008 0.000 0.217 417 K C 0.138 176.761 176.600 0.037 0.000 1.054 417 K CA 1.091 57.418 56.287 0.066 0.000 0.937 417 K CB -0.200 32.321 32.500 0.035 0.000 0.719 417 K HN 0.335 nan 8.250 nan 0.000 0.454 418 T N 0.436 115.015 114.554 0.042 0.000 2.784 418 T HA 0.262 4.607 4.350 -0.008 0.000 0.291 418 T C 0.755 175.474 174.700 0.031 0.000 0.942 418 T CA 0.522 62.641 62.100 0.032 0.000 1.161 418 T CB 0.770 69.660 68.868 0.037 0.000 0.885 418 T HN 0.616 nan 8.240 nan 0.000 0.534 419 G N 3.004 111.815 108.800 0.018 0.000 2.217 419 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.246 419 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.246 419 G C 0.973 175.873 174.900 0.000 0.000 0.990 419 G CA 1.060 46.170 45.100 0.016 0.000 0.627 419 G HN 0.958 nan 8.290 nan 0.000 0.522 420 T N -1.732 112.829 114.554 0.012 0.000 3.286 420 T HA 0.367 4.712 4.350 -0.008 0.000 0.237 420 T C 2.268 176.936 174.700 -0.053 0.000 0.969 420 T CA 0.806 62.933 62.100 0.044 0.000 1.298 420 T CB -0.354 68.635 68.868 0.202 0.000 1.053 420 T HN 0.335 nan 8.240 nan 0.000 0.402 421 L N 2.605 123.765 121.223 -0.105 0.000 2.551 421 L HA 0.225 4.560 4.340 -0.008 0.000 0.228 421 L C 1.384 178.122 176.870 -0.220 0.000 1.153 421 L CA 0.678 55.374 54.840 -0.240 0.000 0.851 421 L CB -0.825 41.055 42.059 -0.299 0.000 0.959 421 L HN 0.639 nan 8.230 nan 0.000 0.451 422 T N -4.837 109.615 114.554 -0.169 0.000 2.864 422 T HA 0.437 4.783 4.350 -0.008 0.000 0.289 422 T C -0.418 174.163 174.700 -0.197 0.000 1.082 422 T CA -0.738 61.265 62.100 -0.162 0.000 1.009 422 T CB 1.359 70.202 68.868 -0.041 0.000 1.234 422 T HN -0.136 nan 8.240 nan 0.000 0.526 423 Y N -0.126 120.164 120.300 -0.016 0.000 2.296 423 Y HA 0.461 5.008 4.550 -0.006 0.000 0.343 423 Y C 1.882 177.780 175.900 -0.002 0.000 1.292 423 Y CA 0.315 58.410 58.100 -0.008 0.000 1.490 423 Y CB 0.387 38.842 38.460 -0.008 0.000 1.359 423 Y HN 0.925 nan 8.280 nan 0.000 0.599 424 G N -0.059 108.841 108.800 0.168 0.000 3.424 424 G HA2 0.239 4.194 3.960 -0.008 0.000 0.263 424 G HA3 0.239 4.194 3.960 -0.008 0.000 0.263 424 G C -0.579 174.370 174.900 0.082 0.000 1.310 424 G CA 0.004 45.158 45.100 0.090 0.000 1.089 424 G HN 0.600 nan 8.290 nan 0.000 0.534 425 T N -0.868 113.751 114.554 0.107 0.000 3.078 425 T HA 0.536 4.882 4.350 -0.008 0.000 0.328 425 T C -2.905 171.827 174.700 0.054 0.000 0.987 425 T CA -1.795 60.342 62.100 0.063 0.000 1.049 425 T CB 3.057 71.946 68.868 0.034 0.000 1.011 425 T HN -0.025 nan 8.240 nan 0.000 0.463 426 P HA 0.515 nan 4.420 nan 0.000 0.272 426 P C -0.426 176.885 177.300 0.019 0.000 1.223 426 P CA -0.559 62.563 63.100 0.036 0.000 0.784 426 P CB 0.799 32.522 31.700 0.039 0.000 0.923 427 I N -1.784 118.795 120.570 0.014 0.000 2.769 427 I HA 0.427 4.592 4.170 -0.008 0.000 0.298 427 I C -0.265 175.846 176.117 -0.009 0.000 1.128 427 I CA -1.613 59.693 61.300 0.009 0.000 1.031 427 I CB 1.968 39.978 38.000 0.018 0.000 1.235 427 I HN -0.065 nan 8.210 nan 0.000 0.423 428 V N 3.395 123.286 119.914 -0.039 0.000 2.673 428 V HA 0.098 4.214 4.120 -0.008 0.000 0.303 428 V C 1.354 177.402 176.094 -0.076 0.000 1.046 428 V CA 0.922 63.150 62.300 -0.120 0.000 1.126 428 V CB 0.874 32.451 31.823 -0.410 0.000 0.934 428 V HN 1.072 nan 8.190 nan 0.000 0.487 429 T N 0.687 115.213 114.554 -0.046 0.000 2.975 429 T HA 0.265 4.610 4.350 -0.008 0.000 0.257 429 T C 0.243 174.939 174.700 -0.006 0.000 1.003 429 T CA -0.055 62.039 62.100 -0.009 0.000 0.932 429 T CB 0.316 69.188 68.868 0.005 0.000 1.087 429 T HN 0.621 nan 8.240 nan 0.000 0.512 430 Q N -0.461 119.323 119.800 -0.027 0.000 2.468 430 Q HA 0.527 4.863 4.340 -0.008 0.000 0.263 430 Q C -2.431 173.576 176.000 0.011 0.000 0.979 430 Q CA -0.887 54.915 55.803 -0.002 0.000 0.932 430 Q CB 1.947 30.679 28.738 -0.009 0.000 1.462 430 Q HN 0.271 nan 8.270 nan 0.000 0.403 431 F N 4.643 124.495 119.950 -0.163 0.000 2.556 431 F HA 0.711 5.233 4.527 -0.008 0.000 0.314 431 F C -1.757 173.923 175.800 -0.200 0.000 1.106 431 F CA -0.647 57.179 58.000 -0.289 0.000 0.911 431 F CB 1.326 40.180 39.000 -0.245 0.000 1.190 431 F HN 0.477 nan 8.300 nan 0.000 0.448 432 I N 5.654 125.508 120.570 -1.192 0.000 2.447 432 I HA 0.777 4.942 4.170 -0.008 0.000 0.287 432 I C 0.002 175.425 176.117 -1.157 0.000 1.023 432 I CA -0.550 60.230 61.300 -0.866 0.000 1.083 432 I CB 1.364 39.081 38.000 -0.471 0.000 1.245 432 I HN 0.893 nan 8.210 nan 0.000 0.434 433 G N 4.834 113.170 108.800 -0.774 0.000 2.369 433 G HA2 0.096 4.051 3.960 -0.008 0.000 0.295 433 G HA3 0.096 4.051 3.960 -0.008 0.000 0.295 433 G C -2.023 172.796 174.900 -0.136 0.000 1.298 433 G CA -0.838 43.984 45.100 -0.464 0.000 0.940 433 G HN 0.663 nan 8.290 nan 0.000 0.536 434 D N -0.853 119.555 120.400 0.014 0.000 2.332 434 D HA 0.627 5.262 4.640 -0.008 0.000 0.252 434 D C 1.459 177.857 176.300 0.164 0.000 1.050 434 D CA 0.233 54.280 54.000 0.079 0.000 0.970 434 D CB 1.297 42.107 40.800 0.017 0.000 1.141 434 D HN 0.300 nan 8.370 nan 0.000 0.485 435 S N -0.405 115.350 115.700 0.092 0.000 2.387 435 S HA -0.144 4.322 4.470 -0.008 0.000 0.230 435 S C 1.589 176.166 174.600 -0.037 0.000 1.035 435 S CA 0.438 58.659 58.200 0.034 0.000 1.014 435 S CB -0.376 62.817 63.200 -0.011 0.000 0.836 435 S HN 0.550 nan 8.310 nan 0.000 0.466 436 L N 1.349 122.523 121.223 -0.082 0.000 2.093 436 L HA -0.050 4.285 4.340 -0.008 0.000 0.208 436 L C 1.993 178.676 176.870 -0.312 0.000 1.085 436 L CA 1.449 56.140 54.840 -0.248 0.000 0.755 436 L CB -1.036 40.869 42.059 -0.258 0.000 0.904 436 L HN 0.256 nan 8.230 nan 0.000 0.435 437 S N 0.356 116.021 115.700 -0.058 0.000 2.382 437 S HA -0.177 4.289 4.470 -0.008 0.000 0.228 437 S C 1.793 176.501 174.600 0.181 0.000 1.027 437 S CA 1.253 59.519 58.200 0.110 0.000 0.991 437 S CB -0.326 62.988 63.200 0.189 0.000 0.823 437 S HN 0.386 nan 8.310 nan 0.000 0.469 438 L N 2.252 123.554 121.223 0.131 0.000 1.990 438 L HA -0.119 4.216 4.340 -0.008 0.000 0.213 438 L C 2.374 179.250 176.870 0.010 0.000 1.072 438 L CA 2.146 56.946 54.840 -0.068 0.000 0.755 438 L CB -1.266 40.625 42.059 -0.281 0.000 0.889 438 L HN 0.252 nan 8.230 nan 0.000 0.432 439 A N -1.479 121.319 122.820 -0.037 0.000 1.883 439 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 439 A C 2.174 179.837 177.584 0.131 0.000 1.186 439 A CA 1.923 53.954 52.037 -0.010 0.000 0.624 439 A CB -1.099 17.845 19.000 -0.093 0.000 0.822 439 A HN 0.554 nan 8.150 nan 0.000 0.444 440 Y N -0.172 120.174 120.300 0.077 0.000 2.128 440 Y HA -0.141 4.404 4.550 -0.008 0.000 0.284 440 Y C 3.011 178.976 175.900 0.108 0.000 1.154 440 Y CA 0.459 58.611 58.100 0.088 0.000 1.149 440 Y CB -1.271 37.247 38.460 0.096 0.000 0.976 440 Y HN 0.339 nan 8.280 nan 0.000 0.505 441 A N -0.183 122.824 122.820 0.312 0.000 1.930 441 A HA -0.047 4.269 4.320 -0.008 0.000 0.217 441 A C 2.500 180.185 177.584 0.168 0.000 1.175 441 A CA 1.786 53.983 52.037 0.266 0.000 0.627 441 A CB -1.115 18.122 19.000 0.394 0.000 0.815 441 A HN 0.374 nan 8.150 nan 0.000 0.443 442 A N -0.643 122.257 122.820 0.134 0.000 1.930 442 A HA -0.030 4.285 4.320 -0.008 0.000 0.217 442 A C 2.401 180.025 177.584 0.067 0.000 1.175 442 A CA 1.887 53.963 52.037 0.065 0.000 0.627 442 A CB -0.779 18.244 19.000 0.039 0.000 0.815 442 A HN 0.428 nan 8.150 nan 0.000 0.443 443 S N -0.506 115.255 115.700 0.102 0.000 2.383 443 S HA -0.129 4.337 4.470 -0.008 0.000 0.229 443 S C 1.854 176.499 174.600 0.076 0.000 1.030 443 S CA 1.485 59.737 58.200 0.087 0.000 1.002 443 S CB -0.335 62.941 63.200 0.128 0.000 0.829 443 S HN 0.352 nan 8.310 nan 0.000 0.467 444 V N 1.887 121.871 119.914 0.117 0.000 2.379 444 V HA -0.059 4.056 4.120 -0.008 0.000 0.245 444 V C 2.284 178.471 176.094 0.155 0.000 1.044 444 V CA 1.267 63.662 62.300 0.158 0.000 1.036 444 V CB -0.435 31.499 31.823 0.185 0.000 0.664 444 V HN 0.408 nan 8.190 nan 0.000 0.453 445 E N 0.488 120.749 120.200 0.101 0.000 2.338 445 E HA -0.097 4.249 4.350 -0.008 0.000 0.197 445 E C 2.214 178.827 176.600 0.022 0.000 1.007 445 E CA 1.096 57.538 56.400 0.069 0.000 0.849 445 E CB -0.266 29.438 29.700 0.007 0.000 0.774 445 E HN 0.575 nan 8.360 nan 0.000 0.506 446 A N 0.867 123.681 122.820 -0.009 0.000 2.125 446 A HA -0.080 4.236 4.320 -0.008 0.000 0.219 446 A C 2.068 179.579 177.584 -0.122 0.000 1.156 446 A CA 0.680 52.688 52.037 -0.049 0.000 0.671 446 A CB -0.363 18.613 19.000 -0.041 0.000 0.794 446 A HN 0.171 nan 8.150 nan 0.000 0.459 447 L N -0.671 120.412 121.223 -0.233 0.000 2.592 447 L HA 0.133 4.468 4.340 -0.008 0.000 0.227 447 L C 1.147 177.812 176.870 -0.341 0.000 1.127 447 L CA -0.063 54.472 54.840 -0.509 0.000 0.884 447 L CB 0.019 41.340 42.059 -1.230 0.000 1.065 447 L HN 0.335 nan 8.230 nan 0.000 0.457 448 S N -1.326 114.343 115.700 -0.051 0.000 2.722 448 S HA 0.375 4.840 4.470 -0.008 0.000 0.292 448 S C 0.929 175.566 174.600 0.061 0.000 1.135 448 S CA -0.457 57.810 58.200 0.111 0.000 1.003 448 S CB 1.708 65.027 63.200 0.197 0.000 1.067 448 S HN 0.098 nan 8.310 nan 0.000 0.546 449 S N 0.791 116.546 115.700 0.092 0.000 2.603 449 S HA 0.199 4.664 4.470 -0.008 0.000 0.232 449 S C 0.208 174.849 174.600 0.068 0.000 1.016 449 S CA -0.388 57.844 58.200 0.054 0.000 0.976 449 S CB -0.238 62.980 63.200 0.030 0.000 0.921 449 S HN 0.808 nan 8.310 nan 0.000 0.516 450 H N 4.322 123.408 119.070 0.028 0.000 3.064 450 H HA 0.037 4.588 4.556 -0.007 0.000 0.329 450 H C -1.674 173.659 175.328 0.008 0.000 1.020 450 H CA -0.662 55.399 56.048 0.021 0.000 1.402 450 H CB 1.048 30.827 29.762 0.027 0.000 1.379 450 H HN 0.023 nan 8.280 nan 0.000 0.594 451 P HA -0.213 nan 4.420 nan 0.000 0.216 451 P C 1.809 179.220 177.300 0.185 0.000 1.153 451 P CA 0.988 64.139 63.100 0.084 0.000 0.858 451 P CB 0.363 32.064 31.700 0.003 0.000 0.789 452 I N 0.346 121.159 120.570 0.405 0.000 2.127 452 I HA -0.208 3.957 4.170 -0.008 0.000 0.241 452 I C 2.578 178.696 176.117 0.003 0.000 1.075 452 I CA 1.536 62.903 61.300 0.112 0.000 1.334 452 I CB -2.091 35.871 38.000 -0.063 0.000 1.040 452 I HN -0.064 nan 8.210 nan 0.000 0.405 453 A N 1.043 123.879 122.820 0.027 0.000 1.859 453 A HA -0.278 4.038 4.320 -0.008 0.000 0.217 453 A C 2.412 179.990 177.584 -0.009 0.000 1.198 453 A CA 2.201 54.235 52.037 -0.005 0.000 0.629 453 A CB -0.790 18.241 19.000 0.052 0.000 0.830 453 A HN 0.367 nan 8.150 nan 0.000 0.446 454 K N -0.718 119.698 120.400 0.027 0.000 2.059 454 K HA -0.216 4.099 4.320 -0.008 0.000 0.212 454 K C 2.232 178.829 176.600 -0.006 0.000 1.050 454 K CA 1.446 57.739 56.287 0.009 0.000 0.927 454 K CB -0.385 32.126 32.500 0.018 0.000 0.714 454 K HN 0.495 nan 8.250 nan 0.000 0.447 455 A N 0.745 123.559 122.820 -0.010 0.000 2.019 455 A HA -0.133 4.183 4.320 -0.008 0.000 0.219 455 A C 2.011 179.570 177.584 -0.042 0.000 1.164 455 A CA 1.284 53.310 52.037 -0.017 0.000 0.644 455 A CB -0.407 18.580 19.000 -0.022 0.000 0.805 455 A HN 0.228 nan 8.150 nan 0.000 0.449 456 I N -0.975 119.524 120.570 -0.117 0.000 2.480 456 I HA -0.121 4.044 4.170 -0.008 0.000 0.251 456 I C 2.189 178.272 176.117 -0.056 0.000 1.124 456 I CA 0.541 61.717 61.300 -0.207 0.000 1.444 456 I CB -0.009 37.711 38.000 -0.466 0.000 1.098 456 I HN 0.128 nan 8.210 nan 0.000 0.428 457 V N 1.028 120.918 119.914 -0.039 0.000 2.358 457 V HA -0.292 3.823 4.120 -0.008 0.000 0.246 457 V C 2.479 178.573 176.094 0.000 0.000 1.047 457 V CA 1.822 64.114 62.300 -0.013 0.000 1.035 457 V CB -0.673 31.140 31.823 -0.016 0.000 0.658 457 V HN 0.392 nan 8.190 nan 0.000 0.452 458 K N -0.515 119.892 120.400 0.011 0.000 2.002 458 K HA -0.254 4.061 4.320 -0.008 0.000 0.209 458 K C 2.293 178.916 176.600 0.039 0.000 1.048 458 K CA 2.084 58.381 56.287 0.017 0.000 0.930 458 K CB -0.413 32.099 32.500 0.021 0.000 0.714 458 K HN 0.509 nan 8.250 nan 0.000 0.438 459 Y N 0.836 121.111 120.300 -0.042 0.000 2.128 459 Y HA -0.254 4.291 4.550 -0.008 0.000 0.284 459 Y C 1.978 177.854 175.900 -0.040 0.000 1.154 459 Y CA 1.830 59.915 58.100 -0.026 0.000 1.149 459 Y CB -0.487 37.974 38.460 0.002 0.000 0.976 459 Y HN 0.188 nan 8.280 nan 0.000 0.505 460 A N 0.382 123.193 122.820 -0.015 0.000 1.908 460 A HA -0.231 4.084 4.320 -0.008 0.000 0.218 460 A C 2.204 179.695 177.584 -0.156 0.000 1.181 460 A CA 2.137 54.100 52.037 -0.124 0.000 0.627 460 A CB -0.634 18.348 19.000 -0.030 0.000 0.818 460 A HN 0.549 nan 8.150 nan 0.000 0.445 461 K N -0.406 119.935 120.400 -0.099 0.000 2.148 461 K HA -0.119 4.197 4.320 -0.008 0.000 0.204 461 K C 1.839 178.369 176.600 -0.116 0.000 1.050 461 K CA 1.471 57.705 56.287 -0.089 0.000 0.942 461 K CB -0.128 32.340 32.500 -0.054 0.000 0.724 461 K HN 0.634 nan 8.250 nan 0.000 0.446 462 E N 0.344 120.455 120.200 -0.148 0.000 2.268 462 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 462 E C 1.683 178.160 176.600 -0.206 0.000 0.995 462 E CA 0.635 56.941 56.400 -0.155 0.000 0.836 462 E CB 0.179 29.793 29.700 -0.143 0.000 0.763 462 E HN 0.216 nan 8.360 nan 0.000 0.491 463 Q N -0.860 118.762 119.800 -0.296 0.000 2.432 463 Q HA 0.050 4.385 4.340 -0.008 0.000 0.205 463 Q C 1.448 177.354 176.000 -0.157 0.000 0.945 463 Q CA 0.966 56.613 55.803 -0.261 0.000 0.924 463 Q CB 1.078 29.608 28.738 -0.347 0.000 1.016 463 Q HN 0.434 nan 8.270 nan 0.000 0.503 464 G N 0.475 109.196 108.800 -0.133 0.000 2.195 464 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.224 464 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.224 464 G C 0.404 175.258 174.900 -0.075 0.000 0.990 464 G CA 0.175 45.222 45.100 -0.088 0.000 0.639 464 G HN 0.366 nan 8.290 nan 0.000 0.514 465 V N -0.278 119.584 119.914 -0.086 0.000 3.096 465 V HA 0.702 4.818 4.120 -0.008 0.000 0.306 465 V C 0.446 176.511 176.094 -0.048 0.000 1.088 465 V CA 0.216 62.477 62.300 -0.066 0.000 1.129 465 V CB 1.401 33.179 31.823 -0.074 0.000 1.014 465 V HN 0.850 nan 8.190 nan 0.000 0.486 466 K N 3.153 123.534 120.400 -0.033 0.000 2.208 466 K HA 0.618 4.933 4.320 -0.008 0.000 0.247 466 K C -0.839 175.759 176.600 -0.004 0.000 0.953 466 K CA -1.029 55.247 56.287 -0.019 0.000 0.837 466 K CB 1.746 34.237 32.500 -0.015 0.000 1.131 466 K HN 0.508 nan 8.250 nan 0.000 0.431 467 I N 3.033 123.603 120.570 0.001 0.000 2.634 467 I HA 0.151 4.316 4.170 -0.008 0.000 0.284 467 I C 0.421 176.554 176.117 0.027 0.000 1.124 467 I CA -0.372 60.937 61.300 0.015 0.000 1.417 467 I CB 0.107 38.108 38.000 0.002 0.000 1.396 467 I HN 0.636 nan 8.210 nan 0.000 0.571 468 L N 3.867 125.121 121.223 0.051 0.000 2.271 468 L HA 0.449 4.785 4.340 -0.008 0.000 0.265 468 L C 0.432 177.332 176.870 0.050 0.000 1.013 468 L CA -0.953 53.925 54.840 0.064 0.000 0.820 468 L CB 1.123 43.254 42.059 0.120 0.000 1.352 468 L HN 0.481 nan 8.230 nan 0.000 0.443 469 E N 0.487 120.715 120.200 0.046 0.000 2.299 469 E HA 0.306 4.651 4.350 -0.008 0.000 0.272 469 E C -1.362 175.257 176.600 0.031 0.000 1.043 469 E CA -0.266 56.152 56.400 0.029 0.000 0.895 469 E CB 0.941 30.656 29.700 0.025 0.000 1.011 469 E HN 0.222 nan 8.360 nan 0.000 0.432 470 V N 4.506 124.435 119.914 0.025 0.000 2.815 470 V HA 0.471 4.586 4.120 -0.008 0.000 0.314 470 V C -0.060 176.061 176.094 0.044 0.000 1.064 470 V CA -0.751 61.572 62.300 0.038 0.000 0.952 470 V CB 1.983 33.842 31.823 0.059 0.000 1.020 470 V HN 0.630 nan 8.190 nan 0.000 0.439 471 K N 0.531 120.966 120.400 0.058 0.000 2.433 471 K HA 0.394 4.709 4.320 -0.008 0.000 0.252 471 K C -0.794 175.858 176.600 0.088 0.000 1.015 471 K CA -0.675 55.647 56.287 0.059 0.000 0.860 471 K CB 1.482 34.001 32.500 0.031 0.000 1.359 471 K HN 0.764 nan 8.250 nan 0.000 0.452 472 D N 1.534 121.983 120.400 0.080 0.000 2.692 472 D HA -0.266 4.370 4.640 -0.008 0.000 0.233 472 D C -0.366 175.993 176.300 0.097 0.000 1.172 472 D CA 0.911 54.952 54.000 0.069 0.000 0.636 472 D CB -1.143 39.673 40.800 0.027 0.000 1.028 472 D HN 0.318 nan 8.370 nan 0.000 0.419 473 F N 1.196 121.144 119.950 -0.003 0.000 2.595 473 F HA 0.183 4.705 4.527 -0.008 0.000 0.359 473 F C 0.733 176.533 175.800 -0.000 0.000 1.147 473 F CA 0.421 58.421 58.000 -0.000 0.000 1.341 473 F CB 0.544 39.546 39.000 0.004 0.000 1.104 473 F HN -0.036 nan 8.300 nan 0.000 0.603 474 K N 4.627 124.417 120.400 -1.017 0.000 2.571 474 K HA 0.273 4.589 4.320 -0.008 0.000 0.252 474 K C -1.728 174.367 176.600 -0.841 0.000 0.956 474 K CA -0.611 55.255 56.287 -0.702 0.000 0.822 474 K CB 1.261 33.570 32.500 -0.318 0.000 1.286 474 K HN 0.783 nan 8.250 nan 0.000 0.439 475 E N 3.634 123.504 120.200 -0.551 0.000 2.312 475 E HA 0.522 4.867 4.350 -0.008 0.000 0.267 475 E C -1.565 174.959 176.600 -0.127 0.000 0.894 475 E CA -1.122 55.092 56.400 -0.310 0.000 0.773 475 E CB 1.720 31.354 29.700 -0.110 0.000 1.241 475 E HN 0.535 nan 8.360 nan 0.000 0.432 476 I N 1.693 122.219 120.570 -0.074 0.000 2.560 476 I HA 0.231 4.397 4.170 -0.008 0.000 0.278 476 I C -1.137 174.983 176.117 0.004 0.000 1.089 476 I CA -0.105 61.178 61.300 -0.030 0.000 1.086 476 I CB 1.419 39.394 38.000 -0.041 0.000 1.202 476 I HN 0.244 nan 8.210 nan 0.000 0.471 477 S N 5.365 121.095 115.700 0.050 0.000 2.626 477 S HA 0.364 4.830 4.470 -0.008 0.000 0.303 477 S C 1.400 176.062 174.600 0.103 0.000 1.256 477 S CA 1.223 59.496 58.200 0.122 0.000 1.069 477 S CB -0.043 63.245 63.200 0.147 0.000 0.807 477 S HN 1.574 nan 8.310 nan 0.000 0.500 478 G N 2.801 111.642 108.800 0.068 0.000 2.184 478 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.264 478 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.264 478 G C 0.517 175.395 174.900 -0.036 0.000 0.975 478 G CA 0.629 45.735 45.100 0.010 0.000 0.642 478 G HN 0.650 nan 8.290 nan 0.000 0.536 479 I N -0.769 119.776 120.570 -0.041 0.000 3.570 479 I HA 0.580 4.746 4.170 -0.008 0.000 0.270 479 I C 1.443 177.535 176.117 -0.042 0.000 1.162 479 I CA 1.021 62.302 61.300 -0.030 0.000 1.413 479 I CB 0.904 38.894 38.000 -0.018 0.000 1.437 479 I HN 0.580 nan 8.210 nan 0.000 0.457 480 G N -0.178 108.591 108.800 -0.052 0.000 2.340 480 G HA2 0.469 4.424 3.960 -0.008 0.000 0.299 480 G HA3 0.469 4.424 3.960 -0.008 0.000 0.299 480 G C -2.132 172.731 174.900 -0.061 0.000 1.291 480 G CA -0.153 44.919 45.100 -0.047 0.000 0.841 480 G HN -0.069 nan 8.290 nan 0.000 0.500 481 V N -0.527 119.356 119.914 -0.051 0.000 3.120 481 V HA 0.936 5.052 4.120 -0.008 0.000 0.303 481 V C -1.018 175.033 176.094 -0.072 0.000 1.238 481 V CA -0.760 61.487 62.300 -0.089 0.000 1.008 481 V CB 2.216 34.052 31.823 0.021 0.000 1.064 481 V HN 1.117 nan 8.190 nan 0.000 0.434 482 R N 2.092 122.494 120.500 -0.163 0.000 2.774 482 R HA 0.850 5.185 4.340 -0.008 0.000 0.272 482 R C -0.652 175.622 176.300 -0.043 0.000 1.000 482 R CA 0.084 56.130 56.100 -0.090 0.000 0.906 482 R CB 2.382 32.612 30.300 -0.117 0.000 1.227 482 R HN 1.319 nan 8.270 nan 0.000 0.468 483 G N 1.493 110.306 108.800 0.022 0.000 2.328 483 G HA2 0.220 4.176 3.960 -0.008 0.000 0.295 483 G HA3 0.220 4.176 3.960 -0.008 0.000 0.295 483 G C -2.097 172.818 174.900 0.024 0.000 1.413 483 G CA -0.776 44.367 45.100 0.072 0.000 0.817 483 G HN 0.470 nan 8.290 nan 0.000 0.546 484 K N -0.030 120.379 120.400 0.016 0.000 2.426 484 K HA 0.773 5.088 4.320 -0.008 0.000 0.254 484 K C -1.170 175.400 176.600 -0.049 0.000 0.936 484 K CA -0.803 55.466 56.287 -0.031 0.000 0.801 484 K CB 1.396 33.884 32.500 -0.020 0.000 1.139 484 K HN 0.467 nan 8.250 nan 0.000 0.424 485 I N 2.444 122.938 120.570 -0.126 0.000 2.647 485 I HA 0.187 4.353 4.170 -0.008 0.000 0.295 485 I C 0.091 176.114 176.117 -0.157 0.000 1.078 485 I CA -1.048 60.166 61.300 -0.143 0.000 1.048 485 I CB 2.231 40.092 38.000 -0.232 0.000 1.239 485 I HN 0.772 nan 8.210 nan 0.000 0.421 486 S N 3.463 119.129 115.700 -0.056 0.000 3.420 486 S HA -0.229 4.237 4.470 -0.008 0.000 0.367 486 S C 0.444 175.027 174.600 -0.028 0.000 1.063 486 S CA 1.220 59.412 58.200 -0.014 0.000 1.073 486 S CB -1.033 62.192 63.200 0.042 0.000 0.905 486 S HN 0.967 nan 8.310 nan 0.000 0.485 487 D N -2.193 118.184 120.400 -0.038 0.000 2.911 487 D HA -0.148 4.487 4.640 -0.008 0.000 0.199 487 D C 0.200 176.474 176.300 -0.043 0.000 1.041 487 D CA 1.842 55.825 54.000 -0.029 0.000 1.013 487 D CB -0.818 39.977 40.800 -0.009 0.000 1.093 487 D HN 0.600 nan 8.370 nan 0.000 0.431 488 K N -0.047 120.302 120.400 -0.085 0.000 2.126 488 K HA 0.506 4.821 4.320 -0.008 0.000 0.257 488 K C 0.212 176.758 176.600 -0.090 0.000 1.007 488 K CA -0.445 55.786 56.287 -0.092 0.000 0.928 488 K CB 0.933 33.334 32.500 -0.165 0.000 1.013 488 K HN -0.080 nan 8.250 nan 0.000 0.473 489 I N 2.779 123.318 120.570 -0.051 0.000 2.339 489 I HA 0.278 4.443 4.170 -0.008 0.000 0.290 489 I C -0.656 175.451 176.117 -0.017 0.000 0.994 489 I CA -0.076 61.203 61.300 -0.036 0.000 1.191 489 I CB 1.074 39.061 38.000 -0.022 0.000 1.343 489 I HN 0.386 nan 8.210 nan 0.000 0.458 490 I N 6.341 126.903 120.570 -0.014 0.000 2.530 490 I HA 0.458 4.623 4.170 -0.008 0.000 0.297 490 I C -0.391 175.769 176.117 0.072 0.000 1.011 490 I CA -0.357 60.967 61.300 0.040 0.000 1.107 490 I CB 1.502 39.516 38.000 0.022 0.000 1.285 490 I HN 0.480 nan 8.210 nan 0.000 0.436 491 E N 4.821 125.102 120.200 0.135 0.000 2.275 491 E HA 0.571 4.916 4.350 -0.008 0.000 0.270 491 E C -1.587 175.148 176.600 0.226 0.000 0.882 491 E CA -0.736 55.744 56.400 0.134 0.000 0.758 491 E CB 3.019 32.759 29.700 0.066 0.000 1.195 491 E HN 0.204 nan 8.360 nan 0.000 0.419 492 V N 3.661 123.673 119.914 0.163 0.000 2.409 492 V HA 0.409 4.525 4.120 -0.008 0.000 0.290 492 V C -0.271 175.899 176.094 0.127 0.000 1.017 492 V CA -0.622 61.787 62.300 0.181 0.000 0.841 492 V CB 0.841 32.750 31.823 0.142 0.000 1.003 492 V HN 0.668 nan 8.190 nan 0.000 0.426 493 K N 4.388 124.893 120.400 0.176 0.000 2.466 493 K HA 0.744 5.059 4.320 -0.008 0.000 0.277 493 K C -0.635 176.040 176.600 0.126 0.000 1.039 493 K CA -1.177 55.176 56.287 0.111 0.000 0.904 493 K CB 2.414 34.958 32.500 0.074 0.000 1.506 493 K HN 0.331 nan 8.250 nan 0.000 0.441 494 K N -0.146 120.301 120.400 0.078 0.000 4.055 494 K HA 0.515 4.831 4.320 -0.008 0.000 0.274 494 K C -0.002 176.641 176.600 0.072 0.000 0.996 494 K CA -0.091 56.238 56.287 0.070 0.000 1.764 494 K CB -0.643 31.878 32.500 0.035 0.000 3.206 494 K HN 0.873 nan 8.250 nan 0.000 0.889 495 A N 1.729 124.578 122.820 0.048 0.000 2.154 495 A HA -0.222 4.093 4.320 -0.008 0.000 0.274 495 A C -0.443 177.172 177.584 0.051 0.000 1.373 495 A CA 1.779 53.841 52.037 0.042 0.000 0.751 495 A CB -1.829 17.189 19.000 0.030 0.000 1.149 495 A HN 0.590 nan 8.150 nan 0.000 0.337 501 I N 1.548 122.188 120.570 0.117 0.000 2.493 501 I HA 0.731 4.897 4.170 -0.008 0.000 0.298 501 I C -0.100 176.118 176.117 0.168 0.000 0.998 501 I CA -0.968 60.429 61.300 0.161 0.000 1.137 501 I CB 1.072 39.200 38.000 0.214 0.000 1.310 501 I HN 0.227 nan 8.210 nan 0.000 0.445 502 A N 5.587 128.496 122.820 0.148 0.000 2.371 502 A HA 0.781 5.096 4.320 -0.008 0.000 0.311 502 A C -0.817 176.806 177.584 0.066 0.000 1.068 502 A CA -0.536 51.515 52.037 0.023 0.000 0.744 502 A CB 1.554 20.513 19.000 -0.069 0.000 1.239 502 A HN 0.414 nan 8.150 nan 0.000 0.435 503 V N 2.029 121.927 119.914 -0.026 0.000 2.472 503 V HA 0.495 4.611 4.120 -0.008 0.000 0.290 503 V C -1.102 174.942 176.094 -0.083 0.000 1.037 503 V CA -0.303 62.051 62.300 0.090 0.000 0.908 503 V CB 0.907 32.846 31.823 0.194 0.000 0.985 503 V HN 0.766 nan 8.190 nan 0.000 0.454 504 Y N 3.804 124.160 120.300 0.093 0.000 2.425 504 Y HA 0.664 5.209 4.550 -0.008 0.000 0.344 504 Y C -0.082 175.856 175.900 0.063 0.000 0.969 504 Y CA -0.748 57.390 58.100 0.062 0.000 1.052 504 Y CB 2.033 40.517 38.460 0.040 0.000 1.215 504 Y HN 0.431 nan 8.280 nan 0.000 0.451 505 I N 3.930 124.620 120.570 0.199 0.000 2.420 505 I HA 0.243 4.408 4.170 -0.008 0.000 0.282 505 I C -0.745 175.434 176.117 0.103 0.000 1.019 505 I CA -0.749 60.631 61.300 0.132 0.000 1.130 505 I CB 0.995 39.074 38.000 0.132 0.000 1.262 505 I HN 0.709 nan 8.210 nan 0.000 0.454 506 N N 5.257 124.000 118.700 0.072 0.000 2.708 506 N HA -0.180 4.555 4.740 -0.008 0.000 0.255 506 N C 0.935 176.486 175.510 0.068 0.000 1.046 506 N CA 1.277 54.356 53.050 0.049 0.000 0.715 506 N CB -0.972 37.537 38.487 0.037 0.000 0.895 506 N HN 1.135 nan 8.380 nan 0.000 0.545 507 G N -0.747 108.104 108.800 0.085 0.000 2.302 507 G HA2 -0.390 3.566 3.960 -0.008 0.000 0.263 507 G HA3 -0.390 3.566 3.960 -0.008 0.000 0.263 507 G C -0.054 174.972 174.900 0.210 0.000 0.995 507 G CA 0.829 45.988 45.100 0.099 0.000 0.622 507 G HN 0.697 nan 8.290 nan 0.000 0.538 508 E N 2.319 122.630 120.200 0.185 0.000 2.229 508 E HA 0.438 4.783 4.350 -0.008 0.000 0.283 508 E C -2.311 174.351 176.600 0.103 0.000 1.030 508 E CA -2.270 54.216 56.400 0.144 0.000 0.836 508 E CB 1.243 30.987 29.700 0.073 0.000 1.068 508 E HN 0.182 nan 8.360 nan 0.000 0.401 509 P HA 0.066 nan 4.420 nan 0.000 0.277 509 P C -0.039 177.123 177.300 -0.231 0.000 1.354 509 P CA -0.039 62.822 63.100 -0.398 0.000 0.891 509 P CB 0.250 31.727 31.700 -0.372 0.000 1.058 510 I N 0.789 121.244 120.570 -0.192 0.000 4.181 510 I HA 0.583 4.749 4.170 -0.008 0.000 0.331 510 I C 0.543 176.566 176.117 -0.158 0.000 1.312 510 I CA -0.714 60.517 61.300 -0.116 0.000 1.146 510 I CB -0.192 37.789 38.000 -0.031 0.000 1.074 510 I HN 0.208 nan 8.210 nan 0.000 0.402 511 A N 0.168 122.871 122.820 -0.195 0.000 2.588 511 A HA 0.930 5.246 4.320 -0.008 0.000 0.290 511 A C -0.717 176.697 177.584 -0.283 0.000 1.136 511 A CA 0.187 52.051 52.037 -0.290 0.000 0.681 511 A CB 0.840 19.724 19.000 -0.193 0.000 1.282 511 A HN 0.488 nan 8.150 nan 0.000 0.421 512 S N -0.946 114.487 115.700 -0.446 0.000 2.565 512 S HA 0.840 5.306 4.470 -0.008 0.000 0.269 512 S C -1.407 172.977 174.600 -0.359 0.000 1.153 512 S CA -0.601 57.442 58.200 -0.262 0.000 0.835 512 S CB 0.853 63.945 63.200 -0.179 0.000 1.122 512 S HN 0.911 nan 8.310 nan 0.000 0.462 513 F N 1.282 121.261 119.950 0.047 0.000 2.546 513 F HA 0.614 5.136 4.527 -0.008 0.000 0.320 513 F C 0.347 176.146 175.800 -0.003 0.000 1.076 513 F CA -0.688 57.350 58.000 0.063 0.000 0.928 513 F CB 2.091 41.131 39.000 0.067 0.000 1.189 513 F HN 0.664 nan 8.300 nan 0.000 0.465 514 N N 3.469 122.277 118.700 0.179 0.000 2.442 514 N HA 0.508 5.244 4.740 -0.008 0.000 0.274 514 N C -1.474 174.075 175.510 0.066 0.000 1.002 514 N CA -0.276 52.825 53.050 0.085 0.000 0.910 514 N CB 1.528 40.032 38.487 0.029 0.000 1.244 514 N HN 0.694 nan 8.380 nan 0.000 0.492 515 I N 0.252 120.851 120.570 0.049 0.000 2.646 515 I HA 0.712 4.878 4.170 -0.008 0.000 0.299 515 I C 0.032 176.160 176.117 0.018 0.000 1.036 515 I CA -0.610 60.703 61.300 0.022 0.000 1.074 515 I CB 2.104 40.108 38.000 0.007 0.000 1.258 515 I HN 0.413 nan 8.210 nan 0.000 0.430 516 S N 2.343 118.052 115.700 0.015 0.000 2.806 516 S HA 0.601 5.066 4.470 -0.008 0.000 0.306 516 S C -1.400 173.215 174.600 0.025 0.000 1.167 516 S CA -0.712 57.498 58.200 0.017 0.000 0.847 516 S CB 1.906 65.113 63.200 0.012 0.000 1.216 516 S HN 0.813 nan 8.310 nan 0.000 0.532 517 D N -0.136 120.281 120.400 0.029 0.000 2.433 517 D HA 0.538 5.173 4.640 -0.008 0.000 0.236 517 D C -0.996 175.341 176.300 0.061 0.000 1.026 517 D CA -0.493 53.536 54.000 0.048 0.000 0.884 517 D CB 2.275 43.103 40.800 0.046 0.000 1.384 517 D HN 0.436 nan 8.370 nan 0.000 0.477 518 V N 3.902 123.885 119.914 0.116 0.000 2.432 518 V HA 0.273 4.388 4.120 -0.008 0.000 0.271 518 V C -1.995 174.212 176.094 0.188 0.000 1.046 518 V CA -1.297 61.105 62.300 0.171 0.000 0.945 518 V CB 1.020 32.965 31.823 0.205 0.000 0.992 518 V HN 0.435 nan 8.190 nan 0.000 0.471 519 P HA 0.249 nan 4.420 nan 0.000 0.271 519 P C 0.061 177.329 177.300 -0.054 0.000 1.216 519 P CA -0.177 62.906 63.100 -0.029 0.000 0.771 519 P CB 0.582 32.255 31.700 -0.045 0.000 0.864 520 R N 3.799 124.148 120.500 -0.253 0.000 2.801 520 R HA 0.281 4.617 4.340 -0.008 0.000 0.273 520 R C -1.767 174.442 176.300 -0.151 0.000 1.080 520 R CA -1.087 54.813 56.100 -0.333 0.000 1.197 520 R CB -0.455 29.577 30.300 -0.447 0.000 1.109 520 R HN 0.448 nan 8.270 nan 0.000 0.535 521 P HA 0.308 nan 4.420 nan 0.000 0.300 521 P C -1.244 175.998 177.300 -0.096 0.000 1.356 521 P CA -0.305 62.750 63.100 -0.074 0.000 0.823 521 P CB 1.248 32.937 31.700 -0.018 0.000 0.934 522 N N 1.841 120.469 118.700 -0.119 0.000 3.202 522 N HA 0.385 5.120 4.740 -0.008 0.000 0.242 522 N C 0.095 175.547 175.510 -0.097 0.000 1.514 522 N CA -0.545 52.457 53.050 -0.081 0.000 1.016 522 N CB 0.482 38.937 38.487 -0.053 0.000 3.069 522 N HN 0.291 nan 8.380 nan 0.000 0.445 523 L N -0.775 120.403 121.223 -0.075 0.000 1.575 523 L HA -0.120 4.215 4.340 -0.008 0.000 0.497 523 L C 0.248 177.161 176.870 0.070 0.000 0.775 523 L CA 0.307 55.107 54.840 -0.067 0.000 2.734 523 L CB -1.127 40.882 42.059 -0.084 0.000 1.043 523 L HN 0.183 nan 8.230 nan 0.000 0.640 524 K N 1.571 121.998 120.400 0.045 0.000 2.030 524 K HA -0.266 4.049 4.320 -0.008 0.000 0.222 524 K C 1.135 177.792 176.600 0.094 0.000 1.056 524 K CA 2.728 59.052 56.287 0.061 0.000 0.957 524 K CB -1.155 31.366 32.500 0.036 0.000 0.727 524 K HN 0.685 nan 8.250 nan 0.000 0.452 525 D N -0.699 119.757 120.400 0.094 0.000 2.332 525 D HA -0.201 4.435 4.640 -0.008 0.000 0.209 525 D C 1.677 178.091 176.300 0.189 0.000 0.988 525 D CA 1.037 55.109 54.000 0.119 0.000 0.912 525 D CB -0.188 40.682 40.800 0.116 0.000 0.899 525 D HN 0.259 nan 8.370 nan 0.000 0.477 526 Y N 0.151 120.461 120.300 0.018 0.000 2.190 526 Y HA 0.070 4.617 4.550 -0.004 0.000 0.290 526 Y C 2.014 177.931 175.900 0.028 0.000 1.115 526 Y CA 0.306 58.420 58.100 0.025 0.000 1.107 526 Y CB -0.737 37.711 38.460 -0.020 0.000 1.033 526 Y HN -0.060 nan 8.280 nan 0.000 0.502 527 L N 0.815 122.130 121.223 0.153 0.000 2.081 527 L HA -0.236 4.100 4.340 -0.008 0.000 0.212 527 L C 2.071 178.958 176.870 0.028 0.000 1.080 527 L CA 1.890 56.771 54.840 0.069 0.000 0.754 527 L CB -0.811 41.288 42.059 0.067 0.000 0.893 527 L HN 0.250 nan 8.230 nan 0.000 0.433 528 E N 0.610 120.833 120.200 0.039 0.000 2.048 528 E HA -0.299 4.047 4.350 -0.008 0.000 0.202 528 E C 1.964 178.565 176.600 0.002 0.000 1.021 528 E CA 2.188 58.602 56.400 0.023 0.000 0.825 528 E CB -0.422 29.299 29.700 0.036 0.000 0.756 528 E HN 0.727 nan 8.360 nan 0.000 0.454 529 K N 0.557 120.949 120.400 -0.013 0.000 2.439 529 K HA -0.004 4.311 4.320 -0.008 0.000 0.197 529 K C 2.190 178.753 176.600 -0.062 0.000 1.041 529 K CA 0.431 56.697 56.287 -0.036 0.000 0.970 529 K CB -0.087 32.392 32.500 -0.036 0.000 0.773 529 K HN -0.038 nan 8.250 nan 0.000 0.479 530 L N 2.587 123.764 121.223 -0.077 0.000 2.056 530 L HA -0.161 4.174 4.340 -0.008 0.000 0.207 530 L C 2.374 179.225 176.870 -0.033 0.000 1.078 530 L CA 1.697 56.496 54.840 -0.068 0.000 0.749 530 L CB -0.169 41.852 42.059 -0.062 0.000 0.901 530 L HN 0.225 nan 8.230 nan 0.000 0.433 531 K N -1.078 119.310 120.400 -0.019 0.000 2.021 531 K HA -0.097 4.219 4.320 -0.008 0.000 0.205 531 K C 0.981 177.576 176.600 -0.009 0.000 1.047 531 K CA 0.303 56.584 56.287 -0.010 0.000 0.943 531 K CB -0.980 31.519 32.500 -0.002 0.000 0.725 531 K HN 0.239 nan 8.250 nan 0.000 0.439 532 N N 2.141 120.836 118.700 -0.008 0.000 2.293 532 N HA -0.153 4.582 4.740 -0.008 0.000 0.253 532 N C -0.250 175.254 175.510 -0.010 0.000 1.248 532 N CA 0.957 54.004 53.050 -0.006 0.000 0.845 532 N CB 0.371 38.857 38.487 -0.002 0.000 1.073 532 N HN 0.375 nan 8.380 nan 0.000 0.464 533 E N 1.325 121.522 120.200 -0.006 0.000 3.436 533 E HA -0.284 4.062 4.350 -0.008 0.000 0.284 533 E C 0.629 177.223 176.600 -0.010 0.000 0.830 533 E CA 0.900 57.296 56.400 -0.007 0.000 0.908 533 E CB -1.481 28.214 29.700 -0.008 0.000 1.458 533 E HN 0.981 nan 8.360 nan 0.000 0.467 534 G N 1.005 109.797 108.800 -0.012 0.000 2.359 534 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.298 534 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.298 534 G C 0.063 174.951 174.900 -0.018 0.000 1.030 534 G CA 0.660 45.752 45.100 -0.014 0.000 1.149 534 G HN 0.249 nan 8.290 nan 0.000 0.512 535 L N -0.235 120.972 121.223 -0.027 0.000 2.349 535 L HA 0.400 4.735 4.340 -0.008 0.000 0.275 535 L C 1.006 177.855 176.870 -0.036 0.000 1.115 535 L CA -0.581 54.239 54.840 -0.032 0.000 0.820 535 L CB 0.973 43.007 42.059 -0.041 0.000 1.135 535 L HN 0.305 nan 8.230 nan 0.000 0.445 536 K N 3.144 123.530 120.400 -0.023 0.000 2.202 536 K HA 0.548 4.863 4.320 -0.008 0.000 0.264 536 K C -0.907 175.685 176.600 -0.013 0.000 1.010 536 K CA -0.272 56.008 56.287 -0.012 0.000 0.940 536 K CB 0.753 33.255 32.500 0.004 0.000 0.983 536 K HN 0.480 nan 8.250 nan 0.000 0.475 537 I N 5.263 125.836 120.570 0.005 0.000 2.499 537 I HA 0.343 4.508 4.170 -0.008 0.000 0.288 537 I C -0.722 175.465 176.117 0.116 0.000 1.048 537 I CA -0.698 60.626 61.300 0.039 0.000 1.062 537 I CB 1.658 39.623 38.000 -0.058 0.000 1.238 537 I HN 0.511 nan 8.210 nan 0.000 0.426 538 I N 6.477 127.153 120.570 0.177 0.000 2.608 538 I HA 0.505 4.670 4.170 -0.008 0.000 0.295 538 I C -0.627 175.670 176.117 0.300 0.000 1.049 538 I CA -0.735 60.694 61.300 0.215 0.000 1.063 538 I CB 2.679 40.806 38.000 0.212 0.000 1.248 538 I HN 0.355 nan 8.210 nan 0.000 0.424 539 I N 6.089 126.830 120.570 0.285 0.000 2.378 539 I HA 0.431 4.597 4.170 -0.008 0.000 0.291 539 I C -0.570 175.717 176.117 0.283 0.000 0.992 539 I CA -0.498 60.974 61.300 0.286 0.000 1.154 539 I CB 1.490 39.620 38.000 0.216 0.000 1.315 539 I HN 0.263 nan 8.210 nan 0.000 0.448 540 L N 4.898 126.271 121.223 0.249 0.000 2.330 540 L HA 0.714 5.049 4.340 -0.008 0.000 0.271 540 L C -0.112 176.857 176.870 0.165 0.000 1.013 540 L CA -0.513 54.466 54.840 0.232 0.000 0.816 540 L CB 2.002 44.169 42.059 0.179 0.000 1.287 540 L HN 0.569 nan 8.230 nan 0.000 0.435 541 S N -0.633 115.157 115.700 0.149 0.000 2.565 541 S HA 0.397 4.862 4.470 -0.008 0.000 0.274 541 S C 0.354 175.007 174.600 0.088 0.000 1.144 541 S CA -0.013 58.247 58.200 0.100 0.000 0.849 541 S CB 1.505 64.748 63.200 0.070 0.000 1.103 541 S HN 0.825 nan 8.310 nan 0.000 0.455 542 G N 1.352 110.193 108.800 0.068 0.000 2.744 542 G HA2 0.078 4.033 3.960 -0.008 0.000 0.211 542 G HA3 0.078 4.033 3.960 -0.008 0.000 0.211 542 G C 0.332 175.263 174.900 0.052 0.000 1.143 542 G CA 0.163 45.299 45.100 0.059 0.000 0.788 542 G HN 0.644 nan 8.290 nan 0.000 0.534 543 D N 0.652 121.079 120.400 0.045 0.000 2.360 543 D HA 0.158 4.794 4.640 -0.008 0.000 0.242 543 D C 0.494 176.811 176.300 0.029 0.000 1.184 543 D CA -0.267 53.752 54.000 0.031 0.000 0.930 543 D CB 0.718 41.528 40.800 0.016 0.000 1.161 543 D HN -0.140 nan 8.370 nan 0.000 0.447 544 K N 1.639 122.051 120.400 0.020 0.000 2.527 544 K HA -0.102 4.213 4.320 -0.008 0.000 0.278 544 K C 0.933 177.534 176.600 0.002 0.000 0.981 544 K CA 0.130 56.427 56.287 0.017 0.000 1.009 544 K CB 0.549 33.056 32.500 0.011 0.000 0.895 544 K HN 0.472 nan 8.250 nan 0.000 0.493 545 E N 2.611 122.823 120.200 0.021 0.000 2.086 545 E HA -0.272 4.073 4.350 -0.008 0.000 0.200 545 E C 1.205 177.779 176.600 -0.043 0.000 1.012 545 E CA 2.388 58.800 56.400 0.020 0.000 0.812 545 E CB -0.039 29.702 29.700 0.068 0.000 0.743 545 E HN 0.695 nan 8.360 nan 0.000 0.453 546 D N -0.014 120.369 120.400 -0.028 0.000 2.219 546 D HA -0.187 4.448 4.640 -0.008 0.000 0.205 546 D C 1.449 177.703 176.300 -0.077 0.000 0.970 546 D CA 1.181 55.154 54.000 -0.044 0.000 0.851 546 D CB -0.239 40.549 40.800 -0.020 0.000 0.943 546 D HN 0.293 nan 8.370 nan 0.000 0.488 547 K N 0.235 120.591 120.400 -0.074 0.000 2.116 547 K HA 0.024 4.339 4.320 -0.008 0.000 0.203 547 K C 2.332 178.850 176.600 -0.137 0.000 1.052 547 K CA 0.722 56.960 56.287 -0.081 0.000 0.952 547 K CB 0.257 32.729 32.500 -0.047 0.000 0.729 547 K HN 0.046 nan 8.250 nan 0.000 0.446 548 V N 1.893 121.692 119.914 -0.192 0.000 2.407 548 V HA -0.185 3.930 4.120 -0.008 0.000 0.245 548 V C 2.327 178.096 176.094 -0.543 0.000 1.041 548 V CA 1.410 63.529 62.300 -0.301 0.000 1.040 548 V CB -0.391 31.273 31.823 -0.264 0.000 0.671 548 V HN 0.283 nan 8.190 nan 0.000 0.455 549 K N 0.277 120.287 120.400 -0.650 0.000 2.034 549 K HA -0.301 4.015 4.320 -0.008 0.000 0.214 549 K C 2.310 178.750 176.600 -0.265 0.000 1.051 549 K CA 2.295 58.244 56.287 -0.564 0.000 0.931 549 K CB -0.211 32.134 32.500 -0.258 0.000 0.715 549 K HN 0.544 nan 8.250 nan 0.000 0.446 550 E N 0.430 120.521 120.200 -0.180 0.000 2.077 550 E HA -0.207 4.138 4.350 -0.008 0.000 0.193 550 E C 2.157 178.690 176.600 -0.112 0.000 0.989 550 E CA 1.108 57.442 56.400 -0.110 0.000 0.800 550 E CB -0.070 29.582 29.700 -0.080 0.000 0.746 550 E HN 0.276 nan 8.360 nan 0.000 0.452 551 L N 0.919 122.060 121.223 -0.137 0.000 2.083 551 L HA -0.137 4.198 4.340 -0.008 0.000 0.209 551 L C 2.251 179.045 176.870 -0.127 0.000 1.083 551 L CA 1.731 56.494 54.840 -0.128 0.000 0.752 551 L CB -0.365 41.616 42.059 -0.129 0.000 0.899 551 L HN -0.011 nan 8.230 nan 0.000 0.433 552 S N -0.293 115.319 115.700 -0.146 0.000 2.370 552 S HA -0.164 4.301 4.470 -0.008 0.000 0.226 552 S C 1.902 176.493 174.600 -0.016 0.000 1.033 552 S CA 1.209 59.370 58.200 -0.064 0.000 1.011 552 S CB -0.359 62.817 63.200 -0.041 0.000 0.852 552 S HN 0.410 nan 8.310 nan 0.000 0.457 553 K N 1.407 121.788 120.400 -0.032 0.000 2.026 553 K HA -0.074 4.242 4.320 -0.008 0.000 0.208 553 K C 2.113 178.701 176.600 -0.021 0.000 1.048 553 K CA 1.094 57.375 56.287 -0.010 0.000 0.929 553 K CB -0.500 31.991 32.500 -0.015 0.000 0.713 553 K HN 0.506 nan 8.250 nan 0.000 0.439 554 E N 0.754 120.926 120.200 -0.047 0.000 2.204 554 E HA -0.094 4.251 4.350 -0.008 0.000 0.194 554 E C 1.635 178.193 176.600 -0.071 0.000 0.989 554 E CA 0.552 56.919 56.400 -0.055 0.000 0.824 554 E CB 0.178 29.836 29.700 -0.069 0.000 0.756 554 E HN 0.223 nan 8.360 nan 0.000 0.477 555 L N 0.486 121.657 121.223 -0.087 0.000 2.607 555 L HA 0.099 4.435 4.340 -0.008 0.000 0.228 555 L C 0.530 177.411 176.870 0.017 0.000 1.123 555 L CA -0.230 54.544 54.840 -0.111 0.000 0.890 555 L CB 0.031 41.929 42.059 -0.268 0.000 1.103 555 L HN 0.079 nan 8.230 nan 0.000 0.468 556 N N 1.898 120.616 118.700 0.030 0.000 2.681 556 N HA -0.180 4.555 4.740 -0.008 0.000 0.259 556 N C -1.101 174.475 175.510 0.110 0.000 1.066 556 N CA 0.469 53.557 53.050 0.064 0.000 0.717 556 N CB -0.475 38.047 38.487 0.059 0.000 0.885 556 N HN 0.037 nan 8.380 nan 0.000 0.547 557 I N 1.874 122.515 120.570 0.117 0.000 2.466 557 I HA 0.138 4.303 4.170 -0.008 0.000 0.289 557 I C 1.359 177.551 176.117 0.125 0.000 1.026 557 I CA -0.388 60.999 61.300 0.145 0.000 1.078 557 I CB 1.890 40.012 38.000 0.203 0.000 1.249 557 I HN 0.253 nan 8.210 nan 0.000 0.429 558 Q N 3.991 123.838 119.800 0.078 0.000 2.049 558 Q HA -0.005 4.331 4.340 -0.008 0.000 0.198 558 Q C 0.503 176.481 176.000 -0.036 0.000 0.971 558 Q CA 1.581 57.403 55.803 0.032 0.000 0.833 558 Q CB 0.259 28.997 28.738 -0.001 0.000 0.896 558 Q HN 0.593 nan 8.270 nan 0.000 0.434 559 E N 0.107 120.283 120.200 -0.041 0.000 2.081 559 E HA 0.268 4.614 4.350 -0.008 0.000 0.276 559 E C -1.342 175.166 176.600 -0.155 0.000 0.950 559 E CA -0.623 55.667 56.400 -0.184 0.000 0.776 559 E CB 0.395 30.035 29.700 -0.099 0.000 1.094 559 E HN 0.203 nan 8.360 nan 0.000 0.402 560 Y N 2.315 122.401 120.300 -0.357 0.000 2.581 560 Y HA 0.608 5.153 4.550 -0.009 0.000 0.345 560 Y C -1.958 173.550 175.900 -0.653 0.000 1.036 560 Y CA -1.450 56.464 58.100 -0.310 0.000 1.042 560 Y CB 0.914 39.305 38.460 -0.116 0.000 1.289 560 Y HN 0.242 nan 8.280 nan 0.000 0.471 561 Y N 1.139 121.625 120.300 0.309 0.000 2.421 561 Y HA 0.625 5.169 4.550 -0.010 0.000 0.339 561 Y C -0.120 175.906 175.900 0.210 0.000 0.996 561 Y CA -0.806 57.417 58.100 0.205 0.000 1.046 561 Y CB 2.447 40.965 38.460 0.097 0.000 1.226 561 Y HN 0.857 nan 8.280 nan 0.000 0.445 562 S N 1.199 117.087 115.700 0.314 0.000 2.726 562 S HA 0.399 4.865 4.470 -0.008 0.000 0.308 562 S C 0.103 174.790 174.600 0.145 0.000 1.115 562 S CA -0.800 57.515 58.200 0.193 0.000 0.965 562 S CB 1.458 64.743 63.200 0.142 0.000 1.145 562 S HN 0.902 nan 8.310 nan 0.000 0.532 563 N N -0.575 118.185 118.700 0.099 0.000 2.725 563 N HA -0.149 4.586 4.740 -0.008 0.000 0.251 563 N C -1.394 174.160 175.510 0.074 0.000 1.031 563 N CA -0.025 53.070 53.050 0.076 0.000 0.720 563 N CB -0.896 37.632 38.487 0.069 0.000 0.930 563 N HN 0.465 nan 8.380 nan 0.000 0.543 564 L N 1.352 122.621 121.223 0.077 0.000 2.307 564 L HA 0.340 4.676 4.340 -0.008 0.000 0.282 564 L C 0.979 177.877 176.870 0.046 0.000 1.051 564 L CA -0.123 54.754 54.840 0.062 0.000 0.804 564 L CB 1.447 43.549 42.059 0.071 0.000 1.197 564 L HN 0.250 nan 8.230 nan 0.000 0.431 565 S N 3.798 119.518 115.700 0.033 0.000 2.634 565 S HA 0.412 4.877 4.470 -0.008 0.000 0.261 565 S C -1.883 172.731 174.600 0.023 0.000 1.271 565 S CA -0.925 57.292 58.200 0.027 0.000 0.985 565 S CB 0.310 63.522 63.200 0.020 0.000 0.968 565 S HN 0.526 nan 8.310 nan 0.000 0.568 566 P HA -0.022 nan 4.420 nan 0.000 0.217 566 P C 0.957 178.262 177.300 0.008 0.000 1.150 566 P CA 1.118 64.228 63.100 0.016 0.000 0.832 566 P CB -0.045 31.665 31.700 0.015 0.000 0.787 567 E N -0.507 119.696 120.200 0.006 0.000 2.106 567 E HA -0.152 4.193 4.350 -0.008 0.000 0.192 567 E C 1.766 178.362 176.600 -0.008 0.000 0.984 567 E CA 0.985 57.385 56.400 -0.001 0.000 0.806 567 E CB -0.971 28.729 29.700 -0.001 0.000 0.750 567 E HN 0.267 nan 8.360 nan 0.000 0.458 568 D N 0.804 121.202 120.400 -0.004 0.000 2.092 568 D HA -0.170 4.465 4.640 -0.008 0.000 0.193 568 D C 1.676 177.959 176.300 -0.029 0.000 0.994 568 D CA 1.141 55.132 54.000 -0.015 0.000 0.828 568 D CB -0.121 40.678 40.800 -0.001 0.000 0.963 568 D HN 0.181 nan 8.370 nan 0.000 0.450 569 K N 0.513 120.906 120.400 -0.013 0.000 2.044 569 K HA -0.131 4.184 4.320 -0.008 0.000 0.210 569 K C 2.271 178.855 176.600 -0.027 0.000 1.049 569 K CA 0.773 57.051 56.287 -0.014 0.000 0.927 569 K CB -0.391 32.114 32.500 0.009 0.000 0.713 569 K HN 0.000 nan 8.250 nan 0.000 0.443 570 V N 1.202 121.104 119.914 -0.020 0.000 2.332 570 V HA -0.275 3.840 4.120 -0.008 0.000 0.248 570 V C 2.385 178.458 176.094 -0.033 0.000 1.055 570 V CA 1.795 64.081 62.300 -0.022 0.000 1.038 570 V CB -0.424 31.390 31.823 -0.015 0.000 0.651 570 V HN 0.283 nan 8.190 nan 0.000 0.450 571 R N -0.768 119.708 120.500 -0.039 0.000 2.115 571 R HA -0.016 4.320 4.340 -0.008 0.000 0.230 571 R C 2.093 178.348 176.300 -0.075 0.000 1.111 571 R CA 1.237 57.308 56.100 -0.049 0.000 0.976 571 R CB -0.213 30.061 30.300 -0.043 0.000 0.870 571 R HN 0.504 nan 8.270 nan 0.000 0.445 572 I N 0.196 120.705 120.570 -0.101 0.000 2.286 572 I HA -0.229 3.937 4.170 -0.008 0.000 0.245 572 I C 1.625 177.681 176.117 -0.102 0.000 1.104 572 I CA 0.693 61.902 61.300 -0.152 0.000 1.397 572 I CB -0.111 37.737 38.000 -0.253 0.000 1.072 572 I HN 0.120 nan 8.210 nan 0.000 0.417 573 I N 0.477 121.006 120.570 -0.068 0.000 2.423 573 I HA -0.233 3.932 4.170 -0.008 0.000 0.254 573 I C 2.500 178.593 176.117 -0.040 0.000 1.151 573 I CA 1.388 62.661 61.300 -0.045 0.000 1.421 573 I CB -1.232 36.748 38.000 -0.032 0.000 1.079 573 I HN 0.324 nan 8.210 nan 0.000 0.431 574 E N 1.431 121.606 120.200 -0.042 0.000 2.028 574 E HA -0.229 4.116 4.350 -0.008 0.000 0.191 574 E C 2.096 178.676 176.600 -0.034 0.000 0.988 574 E CA 1.208 57.587 56.400 -0.034 0.000 0.799 574 E CB -0.059 29.622 29.700 -0.032 0.000 0.755 574 E HN 0.253 nan 8.360 nan 0.000 0.447 575 K N 0.481 120.855 120.400 -0.043 0.000 2.074 575 K HA -0.150 4.165 4.320 -0.008 0.000 0.209 575 K C 2.061 178.642 176.600 -0.031 0.000 1.048 575 K CA 0.922 57.185 56.287 -0.040 0.000 0.926 575 K CB -0.448 32.019 32.500 -0.054 0.000 0.713 575 K HN 0.011 nan 8.250 nan 0.000 0.444 576 L N 1.194 122.397 121.223 -0.034 0.000 2.079 576 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 576 L C 2.002 178.861 176.870 -0.017 0.000 1.081 576 L CA 1.818 56.645 54.840 -0.021 0.000 0.752 576 L CB -0.645 41.401 42.059 -0.020 0.000 0.896 576 L HN 0.191 nan 8.230 nan 0.000 0.433 577 K N -1.076 119.312 120.400 -0.020 0.000 2.167 577 K HA -0.109 4.206 4.320 -0.008 0.000 0.203 577 K C 2.116 178.707 176.600 -0.014 0.000 1.052 577 K CA 0.816 57.093 56.287 -0.017 0.000 0.956 577 K CB -0.074 32.415 32.500 -0.018 0.000 0.735 577 K HN 0.396 nan 8.250 nan 0.000 0.451 578 Q N 0.727 120.517 119.800 -0.015 0.000 2.083 578 Q HA -0.113 4.222 4.340 -0.008 0.000 0.198 578 Q C 1.569 177.563 176.000 -0.010 0.000 0.969 578 Q CA 1.100 56.895 55.803 -0.013 0.000 0.838 578 Q CB -0.079 28.651 28.738 -0.014 0.000 0.900 578 Q HN 0.192 nan 8.270 nan 0.000 0.436 579 N N -0.441 118.253 118.700 -0.011 0.000 2.626 579 N HA -0.076 4.659 4.740 -0.008 0.000 0.193 579 N C 0.535 176.041 175.510 -0.006 0.000 1.213 579 N CA 1.033 54.079 53.050 -0.008 0.000 0.914 579 N CB -0.072 38.411 38.487 -0.007 0.000 0.994 579 N HN 0.368 nan 8.380 nan 0.000 0.447 580 G N -0.968 107.828 108.800 -0.008 0.000 2.179 580 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.260 580 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.260 580 G C -0.203 174.693 174.900 -0.007 0.000 0.977 580 G CA -0.061 45.035 45.100 -0.007 0.000 0.641 580 G HN 0.420 nan 8.290 nan 0.000 0.533 581 N N 0.772 119.468 118.700 -0.008 0.000 2.508 581 N HA 0.335 5.070 4.740 -0.008 0.000 0.264 581 N C 0.006 175.509 175.510 -0.012 0.000 1.216 581 N CA 0.295 53.340 53.050 -0.009 0.000 0.943 581 N CB 0.604 39.087 38.487 -0.007 0.000 1.113 581 N HN 0.132 nan 8.380 nan 0.000 0.447 582 K N 1.632 122.024 120.400 -0.013 0.000 2.316 582 K HA 0.345 4.660 4.320 -0.008 0.000 0.267 582 K C -0.854 175.732 176.600 -0.023 0.000 1.025 582 K CA -0.559 55.717 56.287 -0.017 0.000 0.896 582 K CB 1.347 33.839 32.500 -0.015 0.000 1.124 582 K HN 0.211 nan 8.250 nan 0.000 0.451 583 V N 4.743 124.640 119.914 -0.027 0.000 2.398 583 V HA 0.368 4.484 4.120 -0.008 0.000 0.286 583 V C 0.041 176.105 176.094 -0.049 0.000 1.026 583 V CA -0.967 61.311 62.300 -0.036 0.000 0.868 583 V CB 1.636 33.441 31.823 -0.030 0.000 0.982 583 V HN 0.602 nan 8.190 nan 0.000 0.443 584 L N 6.281 127.463 121.223 -0.068 0.000 2.282 584 L HA 0.719 5.055 4.340 -0.008 0.000 0.288 584 L C -0.348 176.445 176.870 -0.128 0.000 1.033 584 L CA -0.240 54.545 54.840 -0.091 0.000 0.807 584 L CB 1.221 43.220 42.059 -0.100 0.000 1.209 584 L HN 0.807 nan 8.230 nan 0.000 0.423 585 M N 5.813 125.343 119.600 -0.117 0.000 2.535 585 M HA 0.614 5.089 4.480 -0.008 0.000 0.314 585 M C -1.774 174.449 176.300 -0.128 0.000 1.153 585 M CA -0.425 54.800 55.300 -0.126 0.000 0.924 585 M CB 2.005 34.566 32.600 -0.066 0.000 1.710 585 M HN 0.533 nan 8.290 nan 0.000 0.451 586 I N 3.270 123.753 120.570 -0.144 0.000 2.478 586 I HA 0.752 4.918 4.170 -0.008 0.000 0.287 586 I C -0.138 175.978 176.117 -0.001 0.000 1.042 586 I CA -0.582 60.666 61.300 -0.087 0.000 1.067 586 I CB 2.059 39.977 38.000 -0.138 0.000 1.233 586 I HN 0.851 nan 8.210 nan 0.000 0.431 587 G N 2.830 111.637 108.800 0.013 0.000 2.725 587 G HA2 0.409 4.365 3.960 -0.008 0.000 0.288 587 G HA3 0.409 4.365 3.960 -0.008 0.000 0.288 587 G C -0.535 174.382 174.900 0.028 0.000 1.399 587 G CA -0.411 44.708 45.100 0.031 0.000 0.859 587 G HN 0.619 nan 8.290 nan 0.000 0.479 588 D N -1.992 118.426 120.400 0.030 0.000 2.349 588 D HA 0.268 4.904 4.640 -0.008 0.000 0.214 588 D C 1.620 177.928 176.300 0.014 0.000 1.063 588 D CA 0.960 54.973 54.000 0.022 0.000 0.847 588 D CB 0.288 41.102 40.800 0.024 0.000 0.933 588 D HN 1.481 nan 8.370 nan 0.000 0.513 589 G N -0.472 108.335 108.800 0.012 0.000 2.268 589 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.240 589 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.240 589 G C 0.133 175.037 174.900 0.006 0.000 1.010 589 G CA 0.171 45.275 45.100 0.007 0.000 0.618 589 G HN 0.381 nan 8.290 nan 0.000 0.516 590 V N 1.761 121.679 119.914 0.006 0.000 2.465 590 V HA 0.502 4.618 4.120 -0.008 0.000 0.279 590 V C 1.104 177.207 176.094 0.014 0.000 1.045 590 V CA 0.275 62.578 62.300 0.005 0.000 0.938 590 V CB 1.351 33.172 31.823 -0.004 0.000 0.986 590 V HN 0.469 nan 8.190 nan 0.000 0.467 591 N N 3.180 121.890 118.700 0.016 0.000 2.713 591 N HA -0.185 4.550 4.740 -0.008 0.000 0.251 591 N C 0.406 175.928 175.510 0.020 0.000 1.117 591 N CA 1.544 54.606 53.050 0.021 0.000 0.770 591 N CB -0.605 37.900 38.487 0.030 0.000 1.137 591 N HN 1.098 nan 8.380 nan 0.000 0.566 592 D N -3.270 117.140 120.400 0.016 0.000 2.567 592 D HA 0.353 4.988 4.640 -0.008 0.000 0.268 592 D C 1.172 177.476 176.300 0.007 0.000 1.448 592 D CA 0.352 54.360 54.000 0.014 0.000 0.811 592 D CB -0.607 40.205 40.800 0.020 0.000 1.192 592 D HN 0.110 nan 8.370 nan 0.000 0.488 593 A N 1.244 124.067 122.820 0.005 0.000 1.917 593 A HA 0.047 4.363 4.320 -0.008 0.000 0.219 593 A C 2.401 179.984 177.584 -0.002 0.000 1.182 593 A CA 2.507 54.545 52.037 0.001 0.000 0.633 593 A CB -0.905 18.096 19.000 0.002 0.000 0.819 593 A HN 0.431 nan 8.150 nan 0.000 0.448 594 A N -0.296 122.523 122.820 -0.001 0.000 1.902 594 A HA 0.159 4.474 4.320 -0.008 0.000 0.217 594 A C 2.541 180.121 177.584 -0.006 0.000 1.181 594 A CA 2.203 54.238 52.037 -0.004 0.000 0.623 594 A CB -1.106 17.892 19.000 -0.003 0.000 0.818 594 A HN 1.125 nan 8.150 nan 0.000 0.443 595 A N -0.103 122.714 122.820 -0.005 0.000 1.865 595 A HA -0.114 4.201 4.320 -0.008 0.000 0.217 595 A C 2.186 179.763 177.584 -0.012 0.000 1.191 595 A CA 1.638 53.670 52.037 -0.008 0.000 0.623 595 A CB -0.762 18.237 19.000 -0.003 0.000 0.826 595 A HN 0.481 nan 8.150 nan 0.000 0.444 596 L N -0.762 120.456 121.223 -0.010 0.000 2.043 596 L HA -0.259 4.077 4.340 -0.008 0.000 0.212 596 L C 3.100 179.960 176.870 -0.017 0.000 1.075 596 L CA 1.234 56.065 54.840 -0.015 0.000 0.752 596 L CB -0.577 41.474 42.059 -0.012 0.000 0.891 596 L HN 0.460 nan 8.230 nan 0.000 0.432 597 A N -0.353 122.459 122.820 -0.013 0.000 1.933 597 A HA -0.187 4.128 4.320 -0.008 0.000 0.218 597 A C 2.306 179.881 177.584 -0.016 0.000 1.175 597 A CA 1.367 53.395 52.037 -0.014 0.000 0.628 597 A CB -0.647 18.347 19.000 -0.011 0.000 0.814 597 A HN 0.368 nan 8.150 nan 0.000 0.444 598 L N -0.659 120.554 121.223 -0.016 0.000 2.046 598 L HA -0.075 4.260 4.340 -0.008 0.000 0.208 598 L C 1.835 178.693 176.870 -0.021 0.000 1.077 598 L CA 0.596 55.425 54.840 -0.018 0.000 0.747 598 L CB -0.762 41.286 42.059 -0.018 0.000 0.896 598 L HN 0.474 nan 8.230 nan 0.000 0.432 599 A N 0.005 122.811 122.820 -0.024 0.000 2.507 599 A HA -0.116 4.199 4.320 -0.008 0.000 0.235 599 A C 1.028 178.595 177.584 -0.029 0.000 1.070 599 A CA 0.108 52.128 52.037 -0.029 0.000 0.768 599 A CB 0.054 19.032 19.000 -0.036 0.000 1.011 599 A HN 0.357 nan 8.150 nan 0.000 0.502 600 D N -0.663 119.720 120.400 -0.029 0.000 2.218 600 D HA -0.027 4.608 4.640 -0.008 0.000 0.204 600 D C 0.342 176.622 176.300 -0.033 0.000 0.976 600 D CA 1.849 55.833 54.000 -0.028 0.000 0.853 600 D CB 0.188 40.973 40.800 -0.025 0.000 0.939 600 D HN 0.287 nan 8.370 nan 0.000 0.481 601 V N 0.462 120.352 119.914 -0.041 0.000 2.777 601 V HA 0.300 4.415 4.120 -0.008 0.000 0.306 601 V C -1.317 174.745 176.094 -0.053 0.000 1.112 601 V CA -0.586 61.685 62.300 -0.048 0.000 0.917 601 V CB 2.185 33.977 31.823 -0.053 0.000 1.018 601 V HN 0.078 nan 8.190 nan 0.000 0.426 602 S N 5.657 121.328 115.700 -0.049 0.000 2.472 602 S HA 0.893 5.358 4.470 -0.008 0.000 0.303 602 S C -0.907 173.666 174.600 -0.046 0.000 1.099 602 S CA -0.723 57.450 58.200 -0.046 0.000 1.077 602 S CB 1.759 64.939 63.200 -0.034 0.000 1.031 602 S HN 1.008 nan 8.310 nan 0.000 0.487 603 V N 1.734 121.620 119.914 -0.047 0.000 2.444 603 V HA 0.796 4.911 4.120 -0.008 0.000 0.294 603 V C 0.203 176.285 176.094 -0.020 0.000 1.022 603 V CA -0.728 61.551 62.300 -0.036 0.000 0.850 603 V CB 1.044 32.841 31.823 -0.043 0.000 0.992 603 V HN 1.197 nan 8.190 nan 0.000 0.426 604 A N 6.234 129.048 122.820 -0.010 0.000 2.312 604 A HA 0.880 5.196 4.320 -0.008 0.000 0.326 604 A C -0.109 177.479 177.584 0.007 0.000 1.172 604 A CA -0.738 51.299 52.037 0.000 0.000 0.821 604 A CB 0.899 19.899 19.000 -0.000 0.000 1.166 604 A HN 0.706 nan 8.150 nan 0.000 0.493 605 M N 2.159 121.768 119.600 0.014 0.000 2.238 605 M HA 0.164 4.640 4.480 -0.008 0.000 0.347 605 M C 1.469 177.778 176.300 0.015 0.000 1.173 605 M CA 0.136 55.447 55.300 0.017 0.000 1.147 605 M CB 0.182 32.796 32.600 0.022 0.000 1.547 605 M HN 0.866 nan 8.290 nan 0.000 0.455 606 G N 2.720 111.530 108.800 0.016 0.000 2.395 606 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.214 606 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.214 606 G C 0.974 175.885 174.900 0.017 0.000 1.177 606 G CA 0.486 45.596 45.100 0.016 0.000 0.794 606 G HN 0.782 nan 8.290 nan 0.000 0.532 607 N N 1.184 119.897 118.700 0.022 0.000 2.453 607 N HA 0.093 4.828 4.740 -0.008 0.000 0.183 607 N C 1.260 176.782 175.510 0.020 0.000 1.041 607 N CA 0.615 53.680 53.050 0.024 0.000 0.900 607 N CB -0.660 37.849 38.487 0.037 0.000 0.961 607 N HN 0.251 nan 8.380 nan 0.000 0.443 608 G N -0.159 108.651 108.800 0.018 0.000 2.364 608 G HA2 0.456 4.411 3.960 -0.008 0.000 0.267 608 G HA3 0.456 4.411 3.960 -0.008 0.000 0.267 608 G C 0.365 175.268 174.900 0.005 0.000 1.233 608 G CA -0.194 44.912 45.100 0.011 0.000 0.885 608 G HN 0.434 nan 8.290 nan 0.000 0.490 609 V N 3.348 123.261 119.914 -0.001 0.000 2.165 609 V HA 0.081 4.197 4.120 -0.008 0.000 0.233 609 V C 1.025 177.119 176.094 -0.000 0.000 1.424 609 V CA 0.371 62.670 62.300 -0.002 0.000 1.454 609 V CB -0.727 nan 31.823 nan 0.000 1.497 609 V HN 0.778 nan 8.190 nan 0.000 0.494 610 D N 2.847 123.249 120.400 0.004 0.000 2.767 610 D HA 0.213 4.848 4.640 -0.008 0.000 0.231 610 D C 0.761 177.064 176.300 0.005 0.000 1.105 610 D CA 0.504 54.507 54.000 0.005 0.000 1.024 610 D CB 0.564 41.369 40.800 0.007 0.000 1.123 610 D HN 0.586 nan 8.370 nan 0.000 0.470 611 I N -0.423 120.149 120.570 0.003 0.000 3.735 611 I HA 0.179 4.344 4.170 -0.008 0.000 0.310 611 I C 1.525 177.645 176.117 0.005 0.000 1.270 611 I CA 0.394 61.697 61.300 0.004 0.000 1.207 611 I CB -0.732 nan 38.000 nan 0.000 1.013 611 I HN 0.486 nan 8.210 nan 0.000 0.452 612 S N -1.600 114.102 115.700 0.004 0.000 4.704 612 S HA 0.121 4.586 4.470 -0.008 0.000 0.038 612 S C 0.849 175.451 174.600 0.002 0.000 0.864 612 S CA 1.060 59.261 58.200 0.003 0.000 0.902 612 S CB -1.585 61.616 63.200 0.003 0.000 0.329 612 S HN 1.759 nan 8.310 nan 0.000 0.805 613 K N 1.607 122.008 120.400 0.002 0.000 2.861 613 K HA 0.463 4.778 4.320 -0.008 0.000 0.210 613 K C 0.317 176.919 176.600 0.003 0.000 1.112 613 K CA 0.076 56.364 56.287 0.002 0.000 1.076 613 K CB -1.036 nan 32.500 nan 0.000 0.853 613 K HN 0.629 nan 8.250 nan 0.000 0.463 614 N N 0.678 119.380 118.700 0.004 0.000 2.617 614 N HA -0.042 4.693 4.740 -0.008 0.000 0.198 614 N C -0.259 175.253 175.510 0.003 0.000 1.317 614 N CA 0.395 53.449 53.050 0.006 0.000 0.892 614 N CB 0.210 38.701 38.487 0.008 0.000 1.041 614 N HN 0.232 nan 8.380 nan 0.000 0.450 615 V N 0.952 120.866 119.914 -0.000 0.000 2.277 615 V HA 0.668 4.783 4.120 -0.008 0.000 0.269 615 V C 0.135 176.224 176.094 -0.007 0.000 1.036 615 V CA -0.749 61.548 62.300 -0.004 0.000 0.821 615 V CB 0.485 32.305 31.823 -0.005 0.000 1.052 615 V HN 0.324 nan 8.190 nan 0.000 0.462 616 A N 2.872 125.686 122.820 -0.010 0.000 2.594 616 A HA 0.520 4.836 4.320 -0.008 0.000 0.296 616 A C 0.314 177.885 177.584 -0.022 0.000 1.056 616 A CA -0.515 51.512 52.037 -0.016 0.000 0.693 616 A CB 1.222 20.213 19.000 -0.014 0.000 1.278 616 A HN 0.506 nan 8.150 nan 0.000 0.408 617 D N 0.312 120.692 120.400 -0.034 0.000 2.178 617 D HA -0.028 4.608 4.640 -0.008 0.000 0.201 617 D C 0.313 176.580 176.300 -0.055 0.000 0.980 617 D CA 1.925 55.895 54.000 -0.049 0.000 0.842 617 D CB 0.176 40.938 40.800 -0.063 0.000 0.948 617 D HN 0.532 nan 8.370 nan 0.000 0.472 618 I N 0.607 121.150 120.570 -0.044 0.000 2.569 618 I HA 0.274 4.439 4.170 -0.008 0.000 0.290 618 I C -0.734 175.372 176.117 -0.018 0.000 1.088 618 I CA -0.586 60.691 61.300 -0.038 0.000 1.047 618 I CB 2.904 40.873 38.000 -0.052 0.000 1.237 618 I HN -0.321 nan 8.210 nan 0.000 0.421 619 I N 6.430 126.996 120.570 -0.006 0.000 2.354 619 I HA 0.263 4.428 4.170 -0.008 0.000 0.286 619 I C 0.135 176.253 176.117 0.001 0.000 1.007 619 I CA -0.528 60.773 61.300 0.001 0.000 1.167 619 I CB 1.546 39.553 38.000 0.011 0.000 1.320 619 I HN 0.405 nan 8.210 nan 0.000 0.458 620 L N 7.795 129.020 121.223 0.003 0.000 2.436 620 L HA 0.002 4.337 4.340 -0.008 0.000 0.244 620 L C 1.691 178.567 176.870 0.009 0.000 1.396 620 L CA -0.117 54.727 54.840 0.006 0.000 1.217 620 L CB 0.150 42.217 42.059 0.012 0.000 1.420 620 L HN 0.681 nan 8.230 nan 0.000 0.434 621 V N -1.328 118.590 119.914 0.007 0.000 2.439 621 V HA -0.289 3.826 4.120 -0.008 0.000 0.253 621 V C 2.262 178.363 176.094 0.011 0.000 1.074 621 V CA 2.028 64.333 62.300 0.009 0.000 1.076 621 V CB -1.010 30.817 31.823 0.006 0.000 0.664 621 V HN 0.832 nan 8.190 nan 0.000 0.461 622 S N 0.001 115.706 115.700 0.008 0.000 2.395 622 S HA -0.107 4.358 4.470 -0.008 0.000 0.225 622 S C 1.202 175.811 174.600 0.016 0.000 1.027 622 S CA 0.727 58.932 58.200 0.009 0.000 0.965 622 S CB -0.629 62.573 63.200 0.003 0.000 0.812 622 S HN 0.736 nan 8.310 nan 0.000 0.482 623 N N 1.316 120.025 118.700 0.016 0.000 2.818 623 N HA -0.155 4.581 4.740 -0.008 0.000 0.250 623 N C -1.023 174.495 175.510 0.013 0.000 1.108 623 N CA 1.177 54.238 53.050 0.018 0.000 0.745 623 N CB -1.910 36.593 38.487 0.026 0.000 1.104 623 N HN 0.698 nan 8.380 nan 0.000 0.557 624 D N 1.239 121.647 120.400 0.013 0.000 2.441 624 D HA 0.248 4.883 4.640 -0.008 0.000 0.221 624 D C 1.603 177.915 176.300 0.020 0.000 1.156 624 D CA -0.514 53.493 54.000 0.011 0.000 0.896 624 D CB 0.163 40.968 40.800 0.007 0.000 1.028 624 D HN 0.098 nan 8.370 nan 0.000 0.509 625 I N 2.803 123.388 120.570 0.025 0.000 2.530 625 I HA -0.114 4.051 4.170 -0.008 0.000 0.257 625 I C 2.128 178.289 176.117 0.072 0.000 1.179 625 I CA 0.853 62.190 61.300 0.061 0.000 1.440 625 I CB -0.979 37.068 38.000 0.078 0.000 1.087 625 I HN 0.497 nan 8.210 nan 0.000 0.440 626 G N 0.920 109.747 108.800 0.044 0.000 2.421 626 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.216 626 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.216 626 G C 1.669 176.597 174.900 0.046 0.000 1.171 626 G CA 1.298 46.426 45.100 0.046 0.000 0.775 626 G HN 0.307 nan 8.290 nan 0.000 0.543 627 T N 1.044 115.617 114.554 0.032 0.000 2.788 627 T HA -0.124 4.222 4.350 -0.008 0.000 0.268 627 T C 2.240 176.959 174.700 0.031 0.000 1.044 627 T CA 1.263 63.378 62.100 0.025 0.000 1.139 627 T CB -0.191 68.685 68.868 0.013 0.000 0.867 627 T HN 0.176 nan 8.240 nan 0.000 0.454 628 L N 0.959 122.205 121.223 0.038 0.000 2.056 628 L HA 0.049 4.384 4.340 -0.008 0.000 0.207 628 L C 1.897 178.794 176.870 0.044 0.000 1.078 628 L CA 1.499 56.359 54.840 0.034 0.000 0.749 628 L CB -0.843 41.233 42.059 0.029 0.000 0.901 628 L HN 0.063 nan 8.230 nan 0.000 0.433 629 L N 0.631 121.897 121.223 0.072 0.000 2.081 629 L HA -0.129 4.207 4.340 -0.008 0.000 0.212 629 L C 2.653 179.558 176.870 0.059 0.000 1.080 629 L CA 1.933 56.826 54.840 0.089 0.000 0.754 629 L CB -2.297 39.845 42.059 0.138 0.000 0.893 629 L HN 0.436 nan 8.230 nan 0.000 0.433 630 G N -1.052 107.777 108.800 0.048 0.000 2.418 630 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.217 630 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.217 630 G C 1.745 176.664 174.900 0.032 0.000 1.158 630 G CA 0.733 45.854 45.100 0.036 0.000 0.771 630 G HN 0.374 nan 8.290 nan 0.000 0.545 631 L N 0.297 121.540 121.223 0.033 0.000 2.056 631 L HA 0.045 4.380 4.340 -0.008 0.000 0.207 631 L C 2.754 179.643 176.870 0.031 0.000 1.078 631 L CA 1.086 55.947 54.840 0.035 0.000 0.749 631 L CB -0.208 41.874 42.059 0.039 0.000 0.901 631 L HN 0.221 nan 8.230 nan 0.000 0.433 632 I N -0.110 120.474 120.570 0.024 0.000 2.454 632 I HA -0.277 3.888 4.170 -0.008 0.000 0.254 632 I C 2.435 178.562 176.117 0.016 0.000 1.156 632 I CA 0.825 62.133 61.300 0.015 0.000 1.433 632 I CB -0.484 37.517 38.000 0.003 0.000 1.082 632 I HN 0.245 nan 8.210 nan 0.000 0.432 633 K N 1.396 121.809 120.400 0.022 0.000 2.362 633 K HA -0.089 4.227 4.320 -0.008 0.000 0.200 633 K C 0.208 176.819 176.600 0.018 0.000 1.046 633 K CA 0.813 57.112 56.287 0.020 0.000 0.952 633 K CB -0.170 32.344 32.500 0.024 0.000 0.753 633 K HN 0.272 nan 8.250 nan 0.000 0.466 634 N N 1.309 120.022 118.700 0.022 0.000 2.994 634 N HA 0.073 4.808 4.740 -0.008 0.000 0.306 634 N C -0.496 175.027 175.510 0.022 0.000 1.348 634 N CA -0.062 53.001 53.050 0.021 0.000 1.109 634 N CB 0.622 39.125 38.487 0.026 0.000 1.415 634 N HN 0.003 nan 8.380 nan 0.000 0.529 635 R N 0.000 120.510 120.500 0.017 0.000 2.786 635 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 635 R CA 0.000 56.110 56.100 0.016 0.000 0.921 635 R CB 0.000 30.309 30.300 0.015 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535