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 2v7c_1_A DATA FIRST_RESID 403 DATA SEQUENCE EEFSXSFTPA VKEVVEFAKR IPGFRDLSQH DQVNLLKAGT FEVLXVRFAS DATA SEQUENCE LFDAKERTVT FLSGKKYSXX XXXXXXXGDL LNSXFEFSEK LNALQLSDEE DATA SEQUENCE XSLFTAVVLV SADRSGIENV NSVEALQETL IRALRTLIXK NHPNEASIFT DATA SEQUENCE KLLLKLPDLR SLNNXHSEEL LAFKV 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 403 E HA 0.000 nan 4.350 nan 0.000 0.291 403 E C 0.000 176.683 176.600 0.138 0.000 1.382 403 E CA 0.000 56.447 56.400 0.079 0.000 0.976 403 E CB 0.000 29.738 29.700 0.063 0.000 0.812 404 E N -0.074 120.213 120.200 0.146 0.000 2.053 404 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 404 E C -0.472 176.389 176.600 0.435 0.000 1.351 404 E CA 1.322 57.853 56.400 0.218 0.000 0.698 404 E CB -0.881 28.882 29.700 0.105 0.000 1.066 404 E HN 0.496 nan 8.360 nan 0.000 0.327 405 F N -2.143 117.867 119.950 0.100 0.000 2.245 405 F HA -0.065 4.462 4.527 -0.000 0.000 0.463 405 F C 0.880 176.604 175.800 -0.126 0.000 0.871 405 F CA 0.756 58.717 58.000 -0.065 0.000 0.650 405 F CB -0.541 38.322 39.000 -0.229 0.000 1.323 405 F HN 0.021 nan 8.300 nan 0.000 0.502 409 F N 2.895 122.673 119.950 -0.286 0.000 2.684 409 F HA 0.527 5.054 4.527 -0.000 0.000 0.298 409 F C 1.720 177.421 175.800 -0.166 0.000 1.120 409 F CA -0.000 57.838 58.000 -0.270 0.000 1.332 409 F CB 0.703 39.456 39.000 -0.413 0.000 0.986 409 F HN 0.273 nan 8.300 nan 0.000 0.524 410 T N 0.607 115.151 114.554 -0.017 0.000 3.004 410 T HA 0.042 4.392 4.350 -0.000 0.000 0.243 410 T C -0.404 174.266 174.700 -0.050 0.000 1.020 410 T CA 0.672 62.757 62.100 -0.024 0.000 1.145 410 T CB -0.584 68.278 68.868 -0.010 0.000 0.876 410 T HN 0.060 nan 8.240 nan 0.000 0.449 411 P HA 0.229 nan 4.420 nan 0.000 0.231 411 P C 1.219 178.456 177.300 -0.106 0.000 1.168 411 P CA 0.588 63.652 63.100 -0.059 0.000 0.779 411 P CB -0.009 31.668 31.700 -0.037 0.000 0.844 412 A N 0.383 123.093 122.820 -0.184 0.000 1.930 412 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 412 A C 2.376 179.830 177.584 -0.216 0.000 1.175 412 A CA 1.351 53.214 52.037 -0.292 0.000 0.627 412 A CB -1.496 17.130 19.000 -0.622 0.000 0.815 412 A HN 0.057 nan 8.150 nan 0.000 0.443 413 V N 0.316 120.138 119.914 -0.153 0.000 2.427 413 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 413 V C 2.523 178.579 176.094 -0.063 0.000 1.051 413 V CA 2.323 64.568 62.300 -0.091 0.000 1.048 413 V CB -0.597 31.197 31.823 -0.048 0.000 0.666 413 V HN 0.722 nan 8.190 nan 0.000 0.456 414 K N 0.191 120.558 120.400 -0.056 0.000 2.147 414 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 414 K C 2.144 178.723 176.600 -0.034 0.000 1.049 414 K CA 1.882 58.149 56.287 -0.034 0.000 0.936 414 K CB -0.086 32.398 32.500 -0.027 0.000 0.722 414 K HN 0.573 nan 8.250 nan 0.000 0.446 415 E N -0.041 120.124 120.200 -0.058 0.000 2.106 415 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 415 E C 1.730 178.315 176.600 -0.025 0.000 0.984 415 E CA 0.912 57.282 56.400 -0.050 0.000 0.806 415 E CB 0.228 29.870 29.700 -0.095 0.000 0.750 415 E HN 0.141 nan 8.360 nan 0.000 0.458 416 V N 0.320 120.203 119.914 -0.052 0.000 2.427 416 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 416 V C 2.330 178.431 176.094 0.012 0.000 1.051 416 V CA 1.263 63.554 62.300 -0.015 0.000 1.048 416 V CB -0.170 31.621 31.823 -0.054 0.000 0.666 416 V HN 0.204 nan 8.190 nan 0.000 0.456 417 V N -0.021 119.886 119.914 -0.010 0.000 2.287 417 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 417 V C 2.595 178.674 176.094 -0.025 0.000 1.053 417 V CA 1.921 64.213 62.300 -0.014 0.000 1.027 417 V CB -0.688 31.139 31.823 0.007 0.000 0.646 417 V HN 0.544 nan 8.190 nan 0.000 0.447 418 E N -0.377 119.824 120.200 0.002 0.000 2.106 418 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 418 E C 1.984 178.587 176.600 0.005 0.000 0.984 418 E CA 1.194 57.597 56.400 0.005 0.000 0.806 418 E CB -0.462 29.250 29.700 0.020 0.000 0.750 418 E HN 0.642 nan 8.360 nan 0.000 0.458 419 F N 1.841 121.717 119.950 -0.123 0.000 2.134 419 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 419 F C 2.245 177.912 175.800 -0.222 0.000 1.097 419 F CA 1.411 59.328 58.000 -0.139 0.000 1.264 419 F CB -0.378 38.542 39.000 -0.134 0.000 1.001 419 F HN -0.015 nan 8.300 nan 0.000 0.479 420 A N 0.535 123.124 122.820 -0.384 0.000 1.902 420 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 420 A C 2.253 179.422 177.584 -0.692 0.000 1.181 420 A CA 1.869 53.382 52.037 -0.874 0.000 0.623 420 A CB -0.759 17.541 19.000 -1.166 0.000 0.818 420 A HN 0.465 nan 8.150 nan 0.000 0.443 421 K N -0.693 119.527 120.400 -0.300 0.000 2.160 421 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 421 K C 1.829 178.370 176.600 -0.098 0.000 1.047 421 K CA 1.555 57.801 56.287 -0.068 0.000 0.930 421 K CB -0.156 32.338 32.500 -0.010 0.000 0.720 421 K HN 0.348 nan 8.250 nan 0.000 0.450 422 R N 0.521 120.897 120.500 -0.207 0.000 2.313 422 R HA 0.159 4.499 4.340 -0.000 0.000 0.199 422 R C 0.167 176.318 176.300 -0.248 0.000 0.958 422 R CA 0.096 56.082 56.100 -0.190 0.000 1.047 422 R CB 0.145 30.336 30.300 -0.181 0.000 0.955 422 R HN 0.094 nan 8.270 nan 0.000 0.481 423 I N 2.789 123.177 120.570 -0.303 0.000 2.308 423 I HA 0.147 4.317 4.170 -0.000 0.000 0.293 423 I C -2.096 173.995 176.117 -0.043 0.000 1.078 423 I CA -2.392 58.767 61.300 -0.236 0.000 1.292 423 I CB 0.960 38.784 38.000 -0.293 0.000 1.423 423 I HN -0.275 nan 8.210 nan 0.000 0.493 424 P HA -0.037 nan 4.420 nan 0.000 0.256 424 P C 0.903 178.225 177.300 0.037 0.000 1.173 424 P CA 0.898 64.001 63.100 0.005 0.000 0.768 424 P CB 0.390 32.088 31.700 -0.002 0.000 0.758 425 G N 2.887 111.717 108.800 0.050 0.000 2.254 425 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.225 425 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.225 425 G C 0.859 175.796 174.900 0.061 0.000 1.003 425 G CA 0.084 45.211 45.100 0.045 0.000 0.622 425 G HN 0.469 nan 8.290 nan 0.000 0.507 426 F N 1.932 121.856 119.950 -0.044 0.000 2.126 426 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 426 F C 2.517 178.299 175.800 -0.031 0.000 1.096 426 F CA 2.267 60.241 58.000 -0.043 0.000 1.255 426 F CB -0.057 38.902 39.000 -0.069 0.000 0.997 426 F HN 0.172 nan 8.300 nan 0.000 0.479 427 R N 0.138 120.682 120.500 0.073 0.000 2.328 427 R HA -0.058 4.282 4.340 -0.000 0.000 0.200 427 R C 0.885 177.149 176.300 -0.060 0.000 0.983 427 R CA 0.621 56.717 56.100 -0.006 0.000 1.062 427 R CB -0.278 30.059 30.300 0.061 0.000 0.956 427 R HN 0.337 nan 8.270 nan 0.000 0.479 428 D N 0.078 120.432 120.400 -0.077 0.000 2.338 428 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 428 D C 0.661 176.901 176.300 -0.099 0.000 0.997 428 D CA 0.336 54.297 54.000 -0.065 0.000 0.880 428 D CB 0.312 41.090 40.800 -0.037 0.000 0.980 428 D HN 0.103 nan 8.370 nan 0.000 0.509 429 L N 1.598 122.717 121.223 -0.175 0.000 2.482 429 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 429 L C 1.202 177.976 176.870 -0.160 0.000 1.228 429 L CA -0.404 54.324 54.840 -0.187 0.000 0.827 429 L CB 0.220 42.091 42.059 -0.313 0.000 1.099 429 L HN -0.052 nan 8.230 nan 0.000 0.494 430 S N 0.420 116.060 115.700 -0.100 0.000 2.569 430 S HA -0.037 4.432 4.470 -0.000 0.000 0.274 430 S C 0.687 175.246 174.600 -0.069 0.000 1.353 430 S CA -0.346 57.823 58.200 -0.053 0.000 1.023 430 S CB 0.900 64.103 63.200 0.005 0.000 0.876 430 S HN 0.710 nan 8.310 nan 0.000 0.540 431 Q N -0.037 119.747 119.800 -0.028 0.000 2.124 431 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 431 Q C 1.971 177.971 176.000 0.000 0.000 0.977 431 Q CA 1.946 57.736 55.803 -0.022 0.000 0.850 431 Q CB -0.321 28.421 28.738 0.008 0.000 0.901 431 Q HN 0.989 nan 8.270 nan 0.000 0.429 432 H N 0.862 119.900 119.070 -0.053 0.000 2.319 432 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 432 H C 1.306 176.605 175.328 -0.048 0.000 1.092 432 H CA 2.124 58.148 56.048 -0.040 0.000 1.302 432 H CB 0.078 29.819 29.762 -0.034 0.000 1.373 432 H HN 0.222 nan 8.280 nan 0.000 0.497 433 D N -0.109 120.243 120.400 -0.079 0.000 2.224 433 D HA -0.109 4.530 4.640 -0.000 0.000 0.205 433 D C 2.130 178.322 176.300 -0.181 0.000 0.965 433 D CA 0.830 54.744 54.000 -0.145 0.000 0.852 433 D CB -0.177 40.572 40.800 -0.086 0.000 0.947 433 D HN 0.598 nan 8.370 nan 0.000 0.494 434 Q N 0.097 119.765 119.800 -0.221 0.000 2.083 434 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 434 Q C 2.305 178.311 176.000 0.009 0.000 0.969 434 Q CA 0.692 56.356 55.803 -0.232 0.000 0.838 434 Q CB 0.163 28.722 28.738 -0.298 0.000 0.900 434 Q HN 0.141 nan 8.270 nan 0.000 0.436 435 V N 1.322 121.209 119.914 -0.045 0.000 2.358 435 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 435 V C 1.506 177.572 176.094 -0.047 0.000 1.047 435 V CA 1.864 64.150 62.300 -0.024 0.000 1.035 435 V CB -0.499 31.294 31.823 -0.050 0.000 0.658 435 V HN 0.347 nan 8.190 nan 0.000 0.452 436 N N -0.099 118.522 118.700 -0.132 0.000 2.188 436 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 436 N C 1.705 177.197 175.510 -0.031 0.000 1.018 436 N CA 1.053 54.030 53.050 -0.121 0.000 0.858 436 N CB -0.232 38.120 38.487 -0.225 0.000 0.989 436 N HN 0.363 nan 8.380 nan 0.000 0.426 437 L N 0.043 121.275 121.223 0.014 0.000 2.017 437 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 437 L C 1.938 178.867 176.870 0.099 0.000 1.073 437 L CA 0.900 55.789 54.840 0.083 0.000 0.745 437 L CB -0.463 41.704 42.059 0.181 0.000 0.894 437 L HN 0.208 nan 8.230 nan 0.000 0.432 438 L N -0.405 120.894 121.223 0.127 0.000 2.046 438 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 438 L C 2.655 179.555 176.870 0.050 0.000 1.077 438 L CA 1.379 56.274 54.840 0.091 0.000 0.747 438 L CB -0.439 41.682 42.059 0.104 0.000 0.896 438 L HN 0.204 nan 8.230 nan 0.000 0.432 439 K N -0.150 120.268 120.400 0.031 0.000 2.057 439 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 439 K C 2.201 178.814 176.600 0.020 0.000 1.049 439 K CA 1.437 57.734 56.287 0.016 0.000 0.931 439 K CB -0.202 32.293 32.500 -0.008 0.000 0.714 439 K HN 0.292 nan 8.250 nan 0.000 0.440 440 A N 0.537 123.368 122.820 0.017 0.000 1.898 440 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 440 A C 2.232 179.843 177.584 0.045 0.000 1.183 440 A CA 1.540 53.586 52.037 0.016 0.000 0.622 440 A CB -0.505 18.498 19.000 0.004 0.000 0.824 440 A HN 0.404 nan 8.150 nan 0.000 0.444 441 G N -1.901 106.931 108.800 0.053 0.000 2.838 441 G HA2 0.111 4.070 3.960 -0.000 0.000 0.210 441 G HA3 0.111 4.070 3.960 -0.000 0.000 0.210 441 G C 1.306 176.242 174.900 0.060 0.000 1.153 441 G CA 1.125 46.260 45.100 0.059 0.000 0.778 441 G HN 0.353 nan 8.290 nan 0.000 0.539 442 T N 0.959 115.548 114.554 0.059 0.000 2.699 442 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 442 T C 1.842 176.563 174.700 0.034 0.000 1.036 442 T CA 1.359 63.477 62.100 0.031 0.000 1.147 442 T CB -0.303 68.584 68.868 0.031 0.000 0.862 442 T HN 0.324 nan 8.240 nan 0.000 0.446 443 F N 1.710 121.640 119.950 -0.034 0.000 2.134 443 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 443 F C 2.266 178.032 175.800 -0.057 0.000 1.097 443 F CA 1.413 59.393 58.000 -0.034 0.000 1.264 443 F CB -0.135 38.840 39.000 -0.042 0.000 1.001 443 F HN 0.189 nan 8.300 nan 0.000 0.479 444 E N -0.452 119.806 120.200 0.097 0.000 2.152 444 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 444 E C 2.288 178.807 176.600 -0.134 0.000 0.983 444 E CA 1.105 57.488 56.400 -0.028 0.000 0.818 444 E CB -0.138 29.587 29.700 0.042 0.000 0.758 444 E HN 0.297 nan 8.360 nan 0.000 0.467 445 V N 1.453 121.299 119.914 -0.113 0.000 2.453 445 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 445 V C 1.469 177.468 176.094 -0.159 0.000 1.048 445 V CA 0.826 63.044 62.300 -0.137 0.000 1.049 445 V CB -0.235 31.517 31.823 -0.119 0.000 0.672 445 V HN 0.157 nan 8.190 nan 0.000 0.457 449 R N 0.126 120.669 120.500 0.072 0.000 2.105 449 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 449 R C 2.150 178.544 176.300 0.156 0.000 1.135 449 R CA 2.365 58.486 56.100 0.034 0.000 0.967 449 R CB -0.235 30.005 30.300 -0.100 0.000 0.861 449 R HN 0.510 nan 8.270 nan 0.000 0.442 450 F N 0.941 120.953 119.950 0.102 0.000 2.075 450 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 450 F C 2.209 178.137 175.800 0.214 0.000 1.113 450 F CA 1.587 59.694 58.000 0.180 0.000 1.218 450 F CB -0.566 38.516 39.000 0.138 0.000 0.984 450 F HN 0.099 nan 8.300 nan 0.000 0.472 451 A N -0.147 122.943 122.820 0.450 0.000 1.903 451 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 451 A C 2.321 180.036 177.584 0.220 0.000 1.191 451 A CA 2.406 54.675 52.037 0.386 0.000 0.638 451 A CB -1.466 17.780 19.000 0.410 0.000 0.823 451 A HN 0.473 nan 8.150 nan 0.000 0.451 452 S N -0.647 115.150 115.700 0.162 0.000 2.440 452 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 452 S C 1.028 175.663 174.600 0.058 0.000 1.010 452 S CA 1.133 59.389 58.200 0.093 0.000 0.972 452 S CB -0.297 62.944 63.200 0.068 0.000 0.774 452 S HN 0.487 nan 8.310 nan 0.000 0.501 453 L N 0.726 121.972 121.223 0.037 0.000 3.034 453 L HA 0.458 4.798 4.340 -0.000 0.000 0.245 453 L C -0.490 176.391 176.870 0.017 0.000 1.295 453 L CA -0.346 54.508 54.840 0.023 0.000 1.068 453 L CB 0.016 42.107 42.059 0.053 0.000 1.426 453 L HN 0.172 nan 8.230 nan 0.000 0.531 454 F N 0.105 119.978 119.950 -0.128 0.000 2.603 454 F HA 0.613 5.140 4.527 -0.000 0.000 0.317 454 F C -1.296 174.506 175.800 0.004 0.000 1.066 454 F CA -1.161 56.791 58.000 -0.081 0.000 0.941 454 F CB 1.996 40.951 39.000 -0.077 0.000 1.291 454 F HN -0.159 nan 8.300 nan 0.000 0.472 455 D N 2.881 122.612 120.400 -1.116 0.000 2.411 455 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 455 D C 0.105 175.774 176.300 -1.051 0.000 1.307 455 D CA 0.157 53.646 54.000 -0.851 0.000 0.930 455 D CB 1.187 41.776 40.800 -0.351 0.000 1.395 455 D HN 0.718 nan 8.370 nan 0.000 0.536 456 A N 2.869 124.938 122.820 -1.251 0.000 2.172 456 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 456 A C 1.722 179.156 177.584 -0.250 0.000 1.154 456 A CA 0.868 52.596 52.037 -0.516 0.000 0.701 456 A CB -0.090 18.864 19.000 -0.077 0.000 0.789 456 A HN 0.430 nan 8.150 nan 0.000 0.465 457 K N -0.677 119.564 120.400 -0.265 0.000 2.486 457 K HA 0.016 4.336 4.320 -0.000 0.000 0.194 457 K C 0.551 177.072 176.600 -0.132 0.000 1.033 457 K CA 1.059 57.255 56.287 -0.153 0.000 1.004 457 K CB 0.134 32.555 32.500 -0.132 0.000 0.798 457 K HN 0.573 nan 8.250 nan 0.000 0.495 458 E N -0.313 119.787 120.200 -0.168 0.000 2.703 458 E HA 0.086 4.435 4.350 -0.000 0.000 0.214 458 E C -0.485 176.055 176.600 -0.100 0.000 0.944 458 E CA -0.149 56.181 56.400 -0.116 0.000 1.299 458 E CB 0.782 30.419 29.700 -0.105 0.000 1.189 458 E HN 0.096 nan 8.360 nan 0.000 0.597 459 R N 1.324 121.747 120.500 -0.128 0.000 3.758 459 R HA -0.160 4.180 4.340 -0.000 0.000 0.299 459 R C -0.919 175.410 176.300 0.047 0.000 1.182 459 R CA 1.333 57.414 56.100 -0.031 0.000 0.809 459 R CB -1.914 28.371 30.300 -0.025 0.000 1.249 459 R HN 0.094 nan 8.270 nan 0.000 0.497 460 T N -0.182 114.371 114.554 -0.000 0.000 2.779 460 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 460 T C -0.369 174.464 174.700 0.222 0.000 0.987 460 T CA -0.484 61.662 62.100 0.077 0.000 0.966 460 T CB 1.311 70.174 68.868 -0.008 0.000 0.933 460 T HN 0.120 nan 8.240 nan 0.000 0.442 461 V N 5.971 126.069 119.914 0.306 0.000 2.334 461 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 461 V C 0.492 176.718 176.094 0.221 0.000 1.016 461 V CA -0.731 61.790 62.300 0.367 0.000 0.832 461 V CB 1.304 33.418 31.823 0.485 0.000 0.999 461 V HN 0.993 nan 8.190 nan 0.000 0.439 462 T N 6.036 120.712 114.554 0.204 0.000 2.795 462 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 462 T C -0.262 174.728 174.700 0.484 0.000 0.980 462 T CA -0.052 62.169 62.100 0.201 0.000 1.012 462 T CB 0.508 69.443 68.868 0.112 0.000 0.936 462 T HN 0.347 nan 8.240 nan 0.000 0.457 463 F N 2.749 122.833 119.950 0.223 0.000 2.379 463 F HA 0.271 4.798 4.527 -0.000 0.000 0.332 463 F C 1.549 177.465 175.800 0.192 0.000 1.096 463 F CA -1.318 56.855 58.000 0.289 0.000 1.105 463 F CB 1.045 40.279 39.000 0.391 0.000 1.189 463 F HN 0.320 nan 8.300 nan 0.000 0.515 464 L N 1.915 123.338 121.223 0.334 0.000 2.270 464 L HA -0.230 4.110 4.340 -0.000 0.000 0.217 464 L C 2.011 178.976 176.870 0.157 0.000 1.107 464 L CA 1.838 56.766 54.840 0.147 0.000 0.772 464 L CB -0.898 41.162 42.059 0.002 0.000 0.902 464 L HN 0.645 nan 8.230 nan 0.000 0.439 465 S N -1.050 114.803 115.700 0.254 0.000 2.402 465 S HA 0.104 4.573 4.470 -0.000 0.000 0.229 465 S C 1.603 176.304 174.600 0.168 0.000 1.021 465 S CA 0.909 59.238 58.200 0.215 0.000 0.974 465 S CB 0.118 63.502 63.200 0.307 0.000 0.800 465 S HN 0.706 nan 8.310 nan 0.000 0.484 466 G N 1.333 110.241 108.800 0.180 0.000 3.038 466 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.197 466 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.197 466 G C -0.229 174.715 174.900 0.073 0.000 1.925 466 G CA -0.451 44.712 45.100 0.106 0.000 1.405 466 G HN 0.368 nan 8.290 nan 0.000 0.524 467 K N 1.770 122.212 120.400 0.070 0.000 2.455 467 K HA 0.321 4.640 4.320 -0.000 0.000 0.269 467 K C 0.004 176.525 176.600 -0.131 0.000 0.972 467 K CA 0.929 57.181 56.287 -0.058 0.000 0.938 467 K CB 0.179 32.652 32.500 -0.045 0.000 0.931 467 K HN 0.613 nan 8.250 nan 0.000 0.507 468 K N 1.504 121.681 120.400 -0.372 0.000 2.378 468 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 468 K C -1.235 175.026 176.600 -0.565 0.000 0.931 468 K CA -0.861 55.245 56.287 -0.302 0.000 0.794 468 K CB 1.220 33.624 32.500 -0.160 0.000 1.181 468 K HN 0.321 nan 8.250 nan 0.000 0.425 469 Y N -0.281 119.876 120.300 -0.238 0.000 2.698 469 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 469 Y C 0.271 176.142 175.900 -0.048 0.000 1.119 469 Y CA -0.956 57.048 58.100 -0.159 0.000 1.109 469 Y CB 2.023 40.344 38.460 -0.231 0.000 1.308 469 Y HN 0.862 nan 8.280 nan 0.000 0.499 481 D N 0.438 120.780 120.400 -0.097 0.000 2.369 481 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 481 D C 2.098 178.279 176.300 -0.198 0.000 1.077 481 D CA 0.011 53.962 54.000 -0.081 0.000 0.842 481 D CB 1.450 42.246 40.800 -0.007 0.000 0.947 481 D HN 0.355 nan 8.370 nan 0.000 0.509 482 L N 0.188 121.181 121.223 -0.383 0.000 2.316 482 L HA 0.203 4.542 4.340 -0.000 0.000 0.207 482 L C 1.792 178.397 176.870 -0.442 0.000 1.070 482 L CA 0.896 55.343 54.840 -0.654 0.000 0.820 482 L CB -0.364 41.210 42.059 -0.809 0.000 0.992 482 L HN -0.095 nan 8.230 nan 0.000 0.466 483 L N -0.020 120.973 121.223 -0.383 0.000 2.201 483 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 483 L C 2.246 178.913 176.870 -0.339 0.000 1.105 483 L CA 1.269 55.835 54.840 -0.457 0.000 0.775 483 L CB -0.453 41.406 42.059 -0.333 0.000 0.913 483 L HN 0.498 nan 8.230 nan 0.000 0.440 484 N N -1.022 117.599 118.700 -0.132 0.000 2.333 484 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 484 N C 0.847 176.369 175.510 0.019 0.000 1.018 484 N CA 0.335 53.410 53.050 0.042 0.000 0.882 484 N CB 0.266 38.780 38.487 0.044 0.000 0.984 484 N HN 0.243 nan 8.380 nan 0.000 0.434 488 E N 0.964 121.323 120.200 0.266 0.000 2.077 488 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 488 E C 1.668 178.403 176.600 0.225 0.000 0.989 488 E CA 1.925 58.454 56.400 0.215 0.000 0.800 488 E CB -0.123 29.678 29.700 0.168 0.000 0.746 488 E HN 0.387 nan 8.360 nan 0.000 0.452 489 F N 1.571 121.586 119.950 0.109 0.000 2.075 489 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 489 F C 2.416 178.319 175.800 0.171 0.000 1.113 489 F CA 1.612 59.680 58.000 0.112 0.000 1.218 489 F CB -0.280 38.765 39.000 0.076 0.000 0.984 489 F HN -0.146 nan 8.300 nan 0.000 0.472 490 S N -0.063 115.841 115.700 0.340 0.000 2.382 490 S HA -0.202 4.267 4.470 -0.000 0.000 0.228 490 S C 1.856 176.661 174.600 0.342 0.000 1.027 490 S CA 1.486 59.908 58.200 0.370 0.000 0.991 490 S CB -0.428 63.109 63.200 0.562 0.000 0.823 490 S HN 0.498 nan 8.310 nan 0.000 0.469 491 E N 1.021 121.444 120.200 0.371 0.000 2.047 491 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 491 E C 2.147 178.802 176.600 0.090 0.000 0.987 491 E CA 0.970 57.541 56.400 0.285 0.000 0.799 491 E CB -0.069 29.795 29.700 0.272 0.000 0.752 491 E HN 0.429 nan 8.360 nan 0.000 0.449 492 K N 0.459 120.871 120.400 0.019 0.000 2.032 492 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 492 K C 2.208 178.723 176.600 -0.142 0.000 1.048 492 K CA 0.955 57.202 56.287 -0.067 0.000 0.927 492 K CB -0.193 32.252 32.500 -0.093 0.000 0.712 492 K HN 0.032 nan 8.250 nan 0.000 0.441 493 L N 1.840 122.915 121.223 -0.247 0.000 2.056 493 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 493 L C 1.292 178.090 176.870 -0.121 0.000 1.078 493 L CA 1.787 56.471 54.840 -0.260 0.000 0.749 493 L CB -0.563 41.279 42.059 -0.362 0.000 0.901 493 L HN 0.090 nan 8.230 nan 0.000 0.433 494 N N 0.179 118.857 118.700 -0.037 0.000 2.443 494 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 494 N C 1.765 177.255 175.510 -0.032 0.000 1.037 494 N CA 1.140 54.184 53.050 -0.010 0.000 0.896 494 N CB -0.384 38.117 38.487 0.024 0.000 0.959 494 N HN 0.549 nan 8.380 nan 0.000 0.442 495 A N 0.196 122.991 122.820 -0.041 0.000 1.930 495 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 495 A C 1.789 179.344 177.584 -0.048 0.000 1.175 495 A CA 0.794 52.807 52.037 -0.039 0.000 0.627 495 A CB -0.378 18.600 19.000 -0.037 0.000 0.815 495 A HN 0.114 nan 8.150 nan 0.000 0.443 496 L N -0.443 120.730 121.223 -0.083 0.000 2.265 496 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 496 L C 0.867 177.702 176.870 -0.057 0.000 1.117 496 L CA 1.474 56.249 54.840 -0.109 0.000 0.782 496 L CB -1.350 40.597 42.059 -0.187 0.000 0.914 496 L HN 0.613 nan 8.230 nan 0.000 0.441 497 Q N -0.379 119.407 119.800 -0.022 0.000 2.452 497 Q HA -0.219 4.121 4.340 -0.000 0.000 0.318 497 Q C -0.303 175.752 176.000 0.092 0.000 1.386 497 Q CA 0.092 55.914 55.803 0.032 0.000 0.872 497 Q CB -2.155 26.617 28.738 0.057 0.000 1.151 497 Q HN 0.390 nan 8.270 nan 0.000 0.417 498 L N 0.509 121.754 121.223 0.037 0.000 2.452 498 L HA 0.237 4.576 4.340 -0.000 0.000 0.267 498 L C 1.266 178.196 176.870 0.100 0.000 1.188 498 L CA 0.059 54.946 54.840 0.078 0.000 0.821 498 L CB 0.614 42.675 42.059 0.003 0.000 1.102 498 L HN 0.328 nan 8.230 nan 0.000 0.470 499 S N -0.602 115.175 115.700 0.128 0.000 2.645 499 S HA 0.144 4.614 4.470 -0.000 0.000 0.266 499 S C 0.500 175.147 174.600 0.078 0.000 1.258 499 S CA -0.824 57.426 58.200 0.083 0.000 0.990 499 S CB 1.198 64.441 63.200 0.073 0.000 0.967 499 S HN 0.581 nan 8.310 nan 0.000 0.556 500 D N 0.648 121.085 120.400 0.061 0.000 2.149 500 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 500 D C 1.665 178.016 176.300 0.084 0.000 0.990 500 D CA 1.462 55.500 54.000 0.063 0.000 0.839 500 D CB -0.335 40.494 40.800 0.047 0.000 0.948 500 D HN 0.835 nan 8.370 nan 0.000 0.460 501 E N 0.599 120.849 120.200 0.083 0.000 2.077 501 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 501 E C 0.456 177.130 176.600 0.124 0.000 0.989 501 E CA 0.613 57.071 56.400 0.097 0.000 0.800 501 E CB 0.256 30.003 29.700 0.078 0.000 0.746 501 E HN 0.406 nan 8.360 nan 0.000 0.452 505 L N 1.348 122.722 121.223 0.252 0.000 2.042 505 L HA -0.071 4.268 4.340 -0.000 0.000 0.210 505 L C 2.168 179.201 176.870 0.271 0.000 1.076 505 L CA 1.922 56.901 54.840 0.232 0.000 0.749 505 L CB -0.291 41.886 42.059 0.196 0.000 0.893 505 L HN 0.451 nan 8.230 nan 0.000 0.432 506 F N 0.430 120.462 119.950 0.137 0.000 2.186 506 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 506 F C 2.372 178.248 175.800 0.127 0.000 1.090 506 F CA 1.937 60.010 58.000 0.121 0.000 1.307 506 F CB -0.598 38.458 39.000 0.093 0.000 1.019 506 F HN -0.055 nan 8.300 nan 0.000 0.489 507 T N 0.503 115.052 114.554 -0.009 0.000 2.821 507 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 507 T C 2.233 176.968 174.700 0.059 0.000 1.046 507 T CA 1.260 63.287 62.100 -0.122 0.000 1.139 507 T CB -0.688 68.084 68.868 -0.160 0.000 0.871 507 T HN 0.343 nan 8.240 nan 0.000 0.454 508 A N 0.832 123.800 122.820 0.248 0.000 1.930 508 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 508 A C 2.537 180.159 177.584 0.062 0.000 1.175 508 A CA 0.970 53.117 52.037 0.184 0.000 0.627 508 A CB -0.853 18.192 19.000 0.075 0.000 0.815 508 A HN 0.350 nan 8.150 nan 0.000 0.443 509 V N -0.414 119.523 119.914 0.037 0.000 2.343 509 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 509 V C 2.575 178.637 176.094 -0.053 0.000 1.051 509 V CA 1.933 64.248 62.300 0.025 0.000 1.036 509 V CB -0.609 31.267 31.823 0.089 0.000 0.654 509 V HN 0.376 nan 8.190 nan 0.000 0.451 510 V N -0.279 119.514 119.914 -0.201 0.000 2.295 510 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 510 V C 2.380 178.435 176.094 -0.064 0.000 1.049 510 V CA 2.162 64.341 62.300 -0.201 0.000 1.024 510 V CB -0.581 31.033 31.823 -0.348 0.000 0.648 510 V HN 0.529 nan 8.190 nan 0.000 0.447 511 L N 0.448 121.657 121.223 -0.024 0.000 2.012 511 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 511 L C 2.143 179.054 176.870 0.069 0.000 1.073 511 L CA 2.075 56.933 54.840 0.029 0.000 0.748 511 L CB -0.568 41.515 42.059 0.040 0.000 0.891 511 L HN 0.182 nan 8.230 nan 0.000 0.431 512 V N -0.785 119.176 119.914 0.079 0.000 3.510 512 V HA -0.018 4.102 4.120 -0.000 0.000 0.270 512 V C 1.904 178.039 176.094 0.068 0.000 1.201 512 V CA 1.183 63.547 62.300 0.107 0.000 1.166 512 V CB -0.630 31.265 31.823 0.120 0.000 0.825 512 V HN 0.451 nan 8.190 nan 0.000 0.484 513 S N -0.059 115.668 115.700 0.044 0.000 2.540 513 S HA 0.418 4.888 4.470 -0.000 0.000 0.218 513 S C 1.189 175.806 174.600 0.029 0.000 0.977 513 S CA 0.236 58.456 58.200 0.034 0.000 0.918 513 S CB 0.220 63.433 63.200 0.022 0.000 0.806 513 S HN 0.580 nan 8.310 nan 0.000 0.496 514 A N 2.115 124.955 122.820 0.034 0.000 2.536 514 A HA 0.118 4.438 4.320 -0.000 0.000 0.234 514 A C 0.386 177.982 177.584 0.021 0.000 1.076 514 A CA -0.210 51.844 52.037 0.029 0.000 0.769 514 A CB -0.080 18.944 19.000 0.039 0.000 1.020 514 A HN 0.294 nan 8.150 nan 0.000 0.508 515 D N -0.225 120.182 120.400 0.011 0.000 2.752 515 D HA -0.077 4.563 4.640 -0.000 0.000 0.225 515 D C 0.863 177.165 176.300 0.003 0.000 1.104 515 D CA 0.631 54.633 54.000 0.002 0.000 0.832 515 D CB 0.311 41.106 40.800 -0.009 0.000 1.161 515 D HN 0.444 nan 8.370 nan 0.000 0.505 516 R N 1.858 122.361 120.500 0.006 0.000 2.310 516 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 516 R C 2.155 178.460 176.300 0.007 0.000 0.933 516 R CA -0.004 56.101 56.100 0.008 0.000 1.054 516 R CB 0.108 30.415 30.300 0.012 0.000 0.985 516 R HN 0.255 nan 8.270 nan 0.000 0.489 517 S N -0.357 115.345 115.700 0.002 0.000 2.374 517 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 517 S C 1.661 176.270 174.600 0.015 0.000 1.037 517 S CA 1.619 59.822 58.200 0.005 0.000 1.024 517 S CB -0.150 63.048 63.200 -0.004 0.000 0.861 517 S HN 0.615 nan 8.310 nan 0.000 0.456 518 G N 0.349 109.151 108.800 0.004 0.000 3.371 518 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 518 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 518 G C 0.128 175.041 174.900 0.022 0.000 1.161 518 G CA -0.288 44.820 45.100 0.013 0.000 0.796 518 G HN 0.243 nan 8.290 nan 0.000 0.539 519 I N 1.614 122.204 120.570 0.033 0.000 2.353 519 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 519 I C 1.246 177.420 176.117 0.095 0.000 0.992 519 I CA -0.406 60.923 61.300 0.049 0.000 1.268 519 I CB 1.515 39.524 38.000 0.016 0.000 1.387 519 I HN 0.466 nan 8.210 nan 0.000 0.478 520 E N 4.380 124.669 120.200 0.148 0.000 2.276 520 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 520 E C 0.392 177.013 176.600 0.035 0.000 0.983 520 E CA 0.179 56.628 56.400 0.082 0.000 0.861 520 E CB 0.340 30.075 29.700 0.057 0.000 0.817 520 E HN 0.468 nan 8.360 nan 0.000 0.485 521 N N 1.315 120.034 118.700 0.031 0.000 2.898 521 N HA 0.111 4.851 4.740 -0.000 0.000 0.245 521 N C 0.383 175.897 175.510 0.006 0.000 1.185 521 N CA -0.184 52.872 53.050 0.009 0.000 0.879 521 N CB 1.566 40.052 38.487 -0.002 0.000 1.157 521 N HN -0.044 nan 8.380 nan 0.000 0.503 522 V N 2.305 122.226 119.914 0.010 0.000 2.427 522 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 522 V C 2.081 178.181 176.094 0.009 0.000 1.051 522 V CA 1.264 63.570 62.300 0.011 0.000 1.048 522 V CB -0.317 31.514 31.823 0.013 0.000 0.666 522 V HN 0.637 nan 8.190 nan 0.000 0.456 523 N N 1.001 119.706 118.700 0.007 0.000 2.061 523 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 523 N C 2.122 177.635 175.510 0.006 0.000 1.030 523 N CA 2.096 55.151 53.050 0.007 0.000 0.856 523 N CB -0.320 38.170 38.487 0.005 0.000 1.023 523 N HN 0.653 nan 8.380 nan 0.000 0.424 524 S N 0.435 116.134 115.700 -0.002 0.000 2.402 524 S HA -0.019 4.450 4.470 -0.000 0.000 0.229 524 S C 2.189 176.785 174.600 -0.007 0.000 1.021 524 S CA 0.697 58.892 58.200 -0.008 0.000 0.974 524 S CB -0.497 62.690 63.200 -0.021 0.000 0.800 524 S HN 0.038 nan 8.310 nan 0.000 0.484 525 V N 2.188 122.100 119.914 -0.004 0.000 2.407 525 V HA -0.056 4.063 4.120 -0.000 0.000 0.245 525 V C 2.661 178.769 176.094 0.024 0.000 1.041 525 V CA 1.813 64.116 62.300 0.005 0.000 1.040 525 V CB -0.692 31.133 31.823 0.004 0.000 0.671 525 V HN 0.540 nan 8.190 nan 0.000 0.455 526 E N 0.503 120.717 120.200 0.023 0.000 2.150 526 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 526 E C 2.295 178.916 176.600 0.034 0.000 0.985 526 E CA 1.164 57.582 56.400 0.031 0.000 0.814 526 E CB -0.261 29.456 29.700 0.028 0.000 0.752 526 E HN 0.593 nan 8.360 nan 0.000 0.466 527 A N 1.321 124.157 122.820 0.026 0.000 1.930 527 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 527 A C 2.150 179.754 177.584 0.033 0.000 1.175 527 A CA 0.876 52.929 52.037 0.027 0.000 0.627 527 A CB -0.387 18.623 19.000 0.017 0.000 0.815 527 A HN 0.218 nan 8.150 nan 0.000 0.443 528 L N -0.132 121.112 121.223 0.034 0.000 2.093 528 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 528 L C 2.419 179.325 176.870 0.061 0.000 1.085 528 L CA 2.501 57.369 54.840 0.046 0.000 0.755 528 L CB -0.719 41.371 42.059 0.051 0.000 0.904 528 L HN 0.609 nan 8.230 nan 0.000 0.435 529 Q N -0.571 119.266 119.800 0.062 0.000 2.119 529 Q HA -0.270 4.070 4.340 -0.000 0.000 0.201 529 Q C 2.148 178.198 176.000 0.082 0.000 0.972 529 Q CA 1.881 57.728 55.803 0.074 0.000 0.847 529 Q CB -0.112 28.666 28.738 0.067 0.000 0.903 529 Q HN 0.732 nan 8.270 nan 0.000 0.433 530 E N -0.568 119.674 120.200 0.070 0.000 2.051 530 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 530 E C 1.739 178.383 176.600 0.073 0.000 0.991 530 E CA 1.840 58.284 56.400 0.074 0.000 0.799 530 E CB -0.001 29.733 29.700 0.056 0.000 0.748 530 E HN 0.340 nan 8.360 nan 0.000 0.449 531 T N 1.284 115.873 114.554 0.059 0.000 2.720 531 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 531 T C 1.847 176.585 174.700 0.064 0.000 1.037 531 T CA 1.304 63.435 62.100 0.051 0.000 1.144 531 T CB -0.167 68.725 68.868 0.042 0.000 0.864 531 T HN 0.154 nan 8.240 nan 0.000 0.444 532 L N 0.111 121.381 121.223 0.078 0.000 2.109 532 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 532 L C 2.449 179.400 176.870 0.136 0.000 1.086 532 L CA 0.544 55.441 54.840 0.095 0.000 0.760 532 L CB -0.436 41.679 42.059 0.093 0.000 0.910 532 L HN 0.209 nan 8.230 nan 0.000 0.437 533 I N 0.153 120.815 120.570 0.154 0.000 2.179 533 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 533 I C 2.699 178.927 176.117 0.185 0.000 1.088 533 I CA 1.574 63.016 61.300 0.236 0.000 1.357 533 I CB -0.973 37.169 38.000 0.237 0.000 1.051 533 I HN 0.290 nan 8.210 nan 0.000 0.409 534 R N 0.556 121.114 120.500 0.096 0.000 2.105 534 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 534 R C 2.286 178.581 176.300 -0.008 0.000 1.135 534 R CA 1.569 57.679 56.100 0.016 0.000 0.967 534 R CB -0.386 29.924 30.300 0.017 0.000 0.861 534 R HN 0.372 nan 8.270 nan 0.000 0.442 535 A N 1.058 123.900 122.820 0.036 0.000 1.929 535 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 535 A C 2.067 179.680 177.584 0.048 0.000 1.176 535 A CA 0.782 52.840 52.037 0.035 0.000 0.628 535 A CB -0.321 18.710 19.000 0.052 0.000 0.816 535 A HN 0.213 nan 8.150 nan 0.000 0.444 536 L N 0.095 121.381 121.223 0.106 0.000 2.017 536 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 536 L C 2.488 179.391 176.870 0.054 0.000 1.073 536 L CA 2.496 57.437 54.840 0.168 0.000 0.745 536 L CB -0.582 41.680 42.059 0.339 0.000 0.894 536 L HN 0.488 nan 8.230 nan 0.000 0.432 537 R N -1.460 118.919 120.500 -0.201 0.000 2.081 537 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 537 R C 2.031 178.149 176.300 -0.304 0.000 1.131 537 R CA 2.034 57.714 56.100 -0.700 0.000 0.960 537 R CB -0.513 29.043 30.300 -1.240 0.000 0.856 537 R HN 0.379 nan 8.270 nan 0.000 0.436 538 T N 1.585 116.037 114.554 -0.169 0.000 2.821 538 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 538 T C 1.499 176.180 174.700 -0.032 0.000 1.046 538 T CA 0.979 63.027 62.100 -0.087 0.000 1.139 538 T CB -0.100 68.737 68.868 -0.051 0.000 0.871 538 T HN 0.158 nan 8.240 nan 0.000 0.454 539 L N 0.689 121.912 121.223 0.000 0.000 2.240 539 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 539 L C 0.932 177.850 176.870 0.081 0.000 1.106 539 L CA 1.036 55.903 54.840 0.044 0.000 0.793 539 L CB -0.665 41.435 42.059 0.069 0.000 0.927 539 L HN 0.142 nan 8.230 nan 0.000 0.446 543 N N -0.078 118.623 118.700 0.003 0.000 2.424 543 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 543 N C -0.226 175.052 175.510 -0.387 0.000 1.060 543 N CA 0.461 53.417 53.050 -0.156 0.000 0.901 543 N CB 0.275 38.681 38.487 -0.134 0.000 0.979 543 N HN 0.228 nan 8.380 nan 0.000 0.451 544 H N -0.181 118.889 119.070 0.001 0.000 2.616 544 H HA 0.140 4.696 4.556 -0.000 0.000 0.229 544 H C -1.806 173.522 175.328 0.000 0.000 1.418 544 H CA -1.218 54.831 56.048 0.001 0.000 1.248 544 H CB 0.945 30.709 29.762 0.005 0.000 1.822 544 H HN 0.181 nan 8.280 nan 0.000 0.522 545 P HA -0.211 nan 4.420 nan 0.000 0.218 545 P C 0.485 177.811 177.300 0.042 0.000 1.152 545 P CA 1.418 64.541 63.100 0.039 0.000 0.857 545 P CB 0.318 32.025 31.700 0.011 0.000 0.787 546 N N -1.044 117.684 118.700 0.047 0.000 2.270 546 N HA 0.046 4.786 4.740 -0.000 0.000 0.198 546 N C 0.098 175.639 175.510 0.050 0.000 1.117 546 N CA 0.037 53.110 53.050 0.039 0.000 0.845 546 N CB 0.126 38.629 38.487 0.027 0.000 0.980 546 N HN 0.155 nan 8.380 nan 0.000 0.486 547 E N -0.099 120.147 120.200 0.077 0.000 3.646 547 E HA 0.309 4.658 4.350 -0.000 0.000 0.211 547 E C 0.605 177.236 176.600 0.051 0.000 1.034 547 E CA -0.321 56.117 56.400 0.063 0.000 1.341 547 E CB 0.410 30.159 29.700 0.081 0.000 1.202 547 E HN 0.235 nan 8.360 nan 0.000 0.447 548 A N 0.548 123.400 122.820 0.053 0.000 1.986 548 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 548 A C 2.180 179.813 177.584 0.081 0.000 1.171 548 A CA 2.103 54.177 52.037 0.060 0.000 0.640 548 A CB -0.645 18.384 19.000 0.048 0.000 0.811 548 A HN 0.442 nan 8.150 nan 0.000 0.451 549 S N 0.118 115.849 115.700 0.052 0.000 2.440 549 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 549 S C 1.737 176.345 174.600 0.013 0.000 1.014 549 S CA 1.385 59.609 58.200 0.040 0.000 0.980 549 S CB -0.885 62.324 63.200 0.015 0.000 0.775 549 S HN 0.538 nan 8.310 nan 0.000 0.499 550 I N 0.380 120.941 120.570 -0.015 0.000 2.335 550 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 550 I C 2.270 178.360 176.117 -0.046 0.000 1.129 550 I CA 1.752 62.998 61.300 -0.091 0.000 1.402 550 I CB -0.417 37.452 38.000 -0.219 0.000 1.069 550 I HN 0.361 nan 8.210 nan 0.000 0.424 551 F N 1.395 121.283 119.950 -0.103 0.000 2.146 551 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 551 F C 2.566 178.340 175.800 -0.043 0.000 1.096 551 F CA 1.806 59.766 58.000 -0.068 0.000 1.275 551 F CB -0.233 38.752 39.000 -0.024 0.000 1.008 551 F HN -0.112 nan 8.300 nan 0.000 0.480 552 T N 1.197 115.707 114.554 -0.074 0.000 2.708 552 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 552 T C 1.903 176.500 174.700 -0.172 0.000 1.037 552 T CA 1.475 63.478 62.100 -0.162 0.000 1.146 552 T CB -0.169 68.686 68.868 -0.022 0.000 0.865 552 T HN 0.130 nan 8.240 nan 0.000 0.435 553 K N 1.277 121.600 120.400 -0.128 0.000 2.113 553 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 553 K C 2.240 178.742 176.600 -0.163 0.000 1.047 553 K CA 0.987 57.200 56.287 -0.124 0.000 0.928 553 K CB -0.818 31.608 32.500 -0.123 0.000 0.716 553 K HN 0.378 nan 8.250 nan 0.000 0.446 554 L N 0.565 121.635 121.223 -0.254 0.000 2.093 554 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 554 L C 2.456 179.289 176.870 -0.062 0.000 1.085 554 L CA 0.811 55.462 54.840 -0.316 0.000 0.755 554 L CB -0.420 41.341 42.059 -0.498 0.000 0.904 554 L HN 0.071 nan 8.230 nan 0.000 0.435 555 L N -0.690 120.420 121.223 -0.189 0.000 2.093 555 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 555 L C 2.412 179.276 176.870 -0.010 0.000 1.085 555 L CA 0.929 55.705 54.840 -0.107 0.000 0.755 555 L CB -0.408 41.497 42.059 -0.257 0.000 0.904 555 L HN 0.252 nan 8.230 nan 0.000 0.435 556 L N -0.217 120.987 121.223 -0.032 0.000 2.261 556 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 556 L C 2.340 179.258 176.870 0.081 0.000 1.114 556 L CA 1.219 56.068 54.840 0.015 0.000 0.777 556 L CB -0.456 41.600 42.059 -0.004 0.000 0.910 556 L HN 0.274 nan 8.230 nan 0.000 0.440 557 K N -0.087 120.393 120.400 0.133 0.000 2.366 557 K HA -0.033 4.286 4.320 -0.000 0.000 0.198 557 K C 2.017 178.783 176.600 0.275 0.000 1.044 557 K CA 0.578 57.027 56.287 0.271 0.000 0.973 557 K CB 0.072 32.802 32.500 0.383 0.000 0.767 557 K HN 0.294 nan 8.250 nan 0.000 0.475 558 L N 1.370 122.711 121.223 0.195 0.000 2.046 558 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 558 L C -0.660 176.265 176.870 0.092 0.000 1.077 558 L CA 1.222 56.140 54.840 0.130 0.000 0.747 558 L CB -1.436 40.677 42.059 0.089 0.000 0.896 558 L HN 0.125 nan 8.230 nan 0.000 0.432 559 P HA -0.113 nan 4.420 nan 0.000 0.221 559 P C 0.550 177.889 177.300 0.066 0.000 1.150 559 P CA 1.256 64.390 63.100 0.057 0.000 0.800 559 P CB 0.050 31.778 31.700 0.046 0.000 0.787 560 D N 0.238 120.702 120.400 0.106 0.000 2.097 560 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 560 D C 2.182 178.526 176.300 0.074 0.000 0.984 560 D CA 0.945 55.016 54.000 0.118 0.000 0.826 560 D CB -0.902 40.027 40.800 0.215 0.000 0.973 560 D HN 0.170 nan 8.370 nan 0.000 0.460 561 L N 0.119 121.383 121.223 0.069 0.000 2.131 561 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 561 L C 2.397 179.291 176.870 0.040 0.000 1.092 561 L CA 0.675 55.512 54.840 -0.005 0.000 0.759 561 L CB -0.173 41.881 42.059 -0.008 0.000 0.903 561 L HN -0.074 nan 8.230 nan 0.000 0.435 562 R N -0.162 120.357 120.500 0.032 0.000 2.115 562 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 562 R C 2.344 178.629 176.300 -0.026 0.000 1.111 562 R CA 1.532 57.636 56.100 0.007 0.000 0.976 562 R CB -0.447 29.857 30.300 0.007 0.000 0.870 562 R HN 0.155 nan 8.270 nan 0.000 0.445 563 S N 0.120 115.813 115.700 -0.013 0.000 2.357 563 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 563 S C 1.762 176.321 174.600 -0.069 0.000 1.031 563 S CA 1.071 59.246 58.200 -0.041 0.000 0.982 563 S CB -0.203 62.989 63.200 -0.014 0.000 0.853 563 S HN 0.250 nan 8.310 nan 0.000 0.458 564 L N 1.903 123.124 121.223 -0.003 0.000 2.042 564 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 564 L C 2.520 179.327 176.870 -0.105 0.000 1.076 564 L CA 1.061 55.944 54.840 0.072 0.000 0.749 564 L CB -0.695 41.466 42.059 0.170 0.000 0.893 564 L HN 0.310 nan 8.230 nan 0.000 0.432 565 N N 0.661 119.259 118.700 -0.170 0.000 2.025 565 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 565 N C 0.867 176.081 175.510 -0.493 0.000 1.044 565 N CA 0.897 53.595 53.050 -0.588 0.000 0.851 565 N CB -0.371 37.989 38.487 -0.212 0.000 1.036 565 N HN 0.354 nan 8.380 nan 0.000 0.422 569 S N 1.141 116.464 115.700 -0.628 0.000 2.365 569 S HA -0.207 4.262 4.470 -0.000 0.000 0.225 569 S C 1.747 176.242 174.600 -0.175 0.000 1.039 569 S CA 1.804 59.637 58.200 -0.612 0.000 1.033 569 S CB -0.078 62.776 63.200 -0.576 0.000 0.887 569 S HN 0.423 nan 8.310 nan 0.000 0.447 570 E N 1.719 121.830 120.200 -0.149 0.000 2.070 570 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 570 E C 1.781 178.360 176.600 -0.035 0.000 1.004 570 E CA 1.524 57.878 56.400 -0.076 0.000 0.805 570 E CB -0.274 29.380 29.700 -0.077 0.000 0.744 570 E HN 0.953 nan 8.360 nan 0.000 0.451 571 E N 0.080 120.269 120.200 -0.017 0.000 2.357 571 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 571 E C 1.027 177.625 176.600 -0.004 0.000 1.177 571 E CA 0.163 56.562 56.400 -0.003 0.000 0.998 571 E CB 0.265 29.977 29.700 0.019 0.000 1.106 571 E HN 0.153 nan 8.360 nan 0.000 0.470 572 L N -1.021 120.210 121.223 0.013 0.000 1.998 572 L HA 0.155 4.494 4.340 -0.000 0.000 0.194 572 L C 0.691 177.577 176.870 0.028 0.000 1.198 572 L CA 0.023 54.872 54.840 0.015 0.000 1.134 572 L CB 0.389 42.521 42.059 0.123 0.000 2.366 572 L HN 0.124 nan 8.230 nan 0.000 0.504 573 L N 1.704 122.960 121.223 0.054 0.000 2.933 573 L HA 0.337 4.677 4.340 -0.000 0.000 0.258 573 L C -0.137 176.737 176.870 0.006 0.000 1.253 573 L CA 0.347 55.209 54.840 0.038 0.000 1.096 573 L CB -0.824 41.255 42.059 0.033 0.000 1.432 573 L HN 0.322 nan 8.230 nan 0.000 0.418 574 A N -0.946 121.872 122.820 -0.003 0.000 2.547 574 A HA 0.541 4.861 4.320 -0.000 0.000 0.279 574 A C 0.410 177.985 177.584 -0.016 0.000 1.088 574 A CA 0.015 52.045 52.037 -0.011 0.000 0.796 574 A CB 0.108 19.098 19.000 -0.016 0.000 1.308 574 A HN 0.515 nan 8.150 nan 0.000 0.415 575 F N 0.467 120.410 119.950 -0.013 0.000 3.048 575 F HA 0.132 4.659 4.527 -0.000 0.000 0.287 575 F C 2.112 177.898 175.800 -0.024 0.000 0.796 575 F CA 2.461 60.452 58.000 -0.015 0.000 1.111 575 F CB -2.336 36.655 39.000 -0.014 0.000 1.320 575 F HN 2.862 nan 8.300 nan 0.000 0.430 576 K N -3.549 116.835 120.400 -0.027 0.000 8.679 576 K HA 0.410 4.730 4.320 -0.000 0.000 0.496 576 K C 1.081 177.620 176.600 -0.101 0.000 0.364 576 K CA 3.302 59.560 56.287 -0.049 0.000 1.960 576 K CB -2.210 30.265 32.500 -0.042 0.000 0.676 576 K HN 3.359 nan 8.250 nan 0.000 0.974 577 V N 0.000 119.861 119.914 -0.089 0.000 2.409 577 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 577 V CA 0.000 nan 62.300 nan 0.000 1.235 577 V CB 0.000 nan 31.823 nan 0.000 1.184 577 V HN 0.000 nan 8.190 nan 0.000 0.556