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 1cmx_1_C DATA FIRST_RESID 407 DATA SEQUENCE AVVPIESNPE VFTNFAHKLG LKNEWAYFDI YSLTEPELLA FLPRPVKAIV DATA SEQUENCE LLFPXXXXXX XXXXXXXXXX XXVIWFKQSV KNACGLYAIL HSLSNNQSLL DATA SEQUENCE EPGSDLDNFL KSQSDTSSSK NRFDDVTTDQ FVLNVIKENV QTFSTGQSEA DATA SEQUENCE PEATADTNLH YITYVEENGG IFELDGRNLS GPLYLGKSDP TATDLIEQEL DATA SEQUENCE VRVRVASYME NANEEDVLNF AMLGLGPN 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 407 A HA 0.000 nan 4.320 nan 0.000 0.244 407 A C 0.000 177.477 177.584 -0.178 0.000 1.274 407 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 407 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 408 V N 1.261 121.041 119.914 -0.224 0.000 3.019 408 V HA 0.643 4.763 4.120 0.000 0.000 0.317 408 V C 0.372 176.342 176.094 -0.206 0.000 1.094 408 V CA -0.951 61.131 62.300 -0.363 0.000 1.000 408 V CB 1.932 33.310 31.823 -0.741 0.000 1.060 408 V HN 0.833 nan 8.190 nan 0.000 0.443 409 V N 4.206 124.016 119.914 -0.173 0.000 2.508 409 V HA 0.189 4.309 4.120 0.000 0.000 0.281 409 V C -1.961 174.180 176.094 0.077 0.000 1.041 409 V CA -1.214 61.079 62.300 -0.011 0.000 1.016 409 V CB 0.938 32.793 31.823 0.053 0.000 0.984 409 V HN 0.783 nan 8.190 nan 0.000 0.478 410 P HA 0.116 nan 4.420 nan 0.000 0.262 410 P C -0.182 177.237 177.300 0.198 0.000 1.199 410 P CA 0.135 63.318 63.100 0.138 0.000 0.763 410 P CB 0.434 32.191 31.700 0.095 0.000 0.790 411 I N 2.149 122.866 120.570 0.245 0.000 2.648 411 I HA 0.044 4.214 4.170 0.000 0.000 0.284 411 I C 1.394 177.712 176.117 0.335 0.000 1.153 411 I CA -0.047 61.386 61.300 0.221 0.000 1.426 411 I CB 0.133 38.116 38.000 -0.029 0.000 1.381 411 I HN 0.407 nan 8.210 nan 0.000 0.571 412 E N 4.570 124.932 120.200 0.270 0.000 2.354 412 E HA 0.073 4.423 4.350 0.000 0.000 0.269 412 E C 0.201 177.028 176.600 0.379 0.000 1.036 412 E CA -0.583 55.975 56.400 0.265 0.000 0.876 412 E CB 0.899 30.698 29.700 0.166 0.000 1.009 412 E HN 0.672 nan 8.360 nan 0.000 0.416 413 S N 4.362 120.249 115.700 0.312 0.000 4.053 413 S HA 0.024 4.494 4.470 0.000 0.000 0.184 413 S C -0.119 174.543 174.600 0.104 0.000 1.324 413 S CA -0.670 57.652 58.200 0.204 0.000 0.956 413 S CB -0.484 62.789 63.200 0.121 0.000 1.503 413 S HN 0.453 nan 8.310 nan 0.000 0.440 414 N N 2.457 121.267 118.700 0.184 0.000 2.392 414 N HA 0.374 5.114 4.740 0.000 0.000 0.283 414 N C -1.762 173.842 175.510 0.157 0.000 1.003 414 N CA -2.298 50.837 53.050 0.142 0.000 0.892 414 N CB 2.136 40.708 38.487 0.141 0.000 1.193 414 N HN 0.108 nan 8.380 nan 0.000 0.487 415 P HA -0.119 nan 4.420 nan 0.000 0.218 415 P C 0.599 178.003 177.300 0.172 0.000 1.148 415 P CA 1.157 64.339 63.100 0.137 0.000 0.822 415 P CB 0.665 32.461 31.700 0.161 0.000 0.784 416 E N -0.143 120.134 120.200 0.129 0.000 2.072 416 E HA -0.064 4.287 4.350 0.000 0.000 0.190 416 E C 2.211 178.843 176.600 0.053 0.000 0.982 416 E CA 0.837 57.290 56.400 0.088 0.000 0.803 416 E CB -0.859 28.877 29.700 0.060 0.000 0.755 416 E HN 0.151 nan 8.360 nan 0.000 0.453 417 V N 0.807 120.761 119.914 0.066 0.000 2.427 417 V HA -0.200 3.921 4.120 0.000 0.000 0.248 417 V C 2.126 178.227 176.094 0.011 0.000 1.051 417 V CA 1.376 63.669 62.300 -0.012 0.000 1.048 417 V CB -0.610 31.237 31.823 0.040 0.000 0.666 417 V HN 0.067 nan 8.190 nan 0.000 0.456 418 F N 1.130 121.039 119.950 -0.069 0.000 2.113 418 F HA -0.150 4.377 4.527 0.000 0.000 0.297 418 F C 2.638 178.432 175.800 -0.010 0.000 1.103 418 F CA 2.029 59.908 58.000 -0.201 0.000 1.248 418 F CB -1.094 37.492 39.000 -0.691 0.000 0.999 418 F HN 0.075 nan 8.300 nan 0.000 0.475 419 T N -0.522 114.161 114.554 0.216 0.000 2.746 419 T HA -0.198 4.152 4.350 0.000 0.000 0.267 419 T C 1.751 176.366 174.700 -0.142 0.000 1.039 419 T CA 1.696 63.829 62.100 0.056 0.000 1.142 419 T CB -0.580 68.302 68.868 0.024 0.000 0.866 419 T HN 0.332 nan 8.240 nan 0.000 0.444 420 N N 0.066 118.719 118.700 -0.078 0.000 2.058 420 N HA -0.036 4.704 4.740 0.000 0.000 0.191 420 N C 1.668 177.094 175.510 -0.139 0.000 1.037 420 N CA 1.065 54.045 53.050 -0.118 0.000 0.848 420 N CB -0.250 38.108 38.487 -0.215 0.000 1.021 420 N HN 0.278 nan 8.380 nan 0.000 0.422 421 F N 1.435 121.256 119.950 -0.215 0.000 2.095 421 F HA -0.225 4.303 4.527 0.000 0.000 0.298 421 F C 2.598 178.300 175.800 -0.162 0.000 1.104 421 F CA 1.136 58.969 58.000 -0.278 0.000 1.232 421 F CB -0.346 38.374 39.000 -0.466 0.000 0.987 421 F HN 0.073 nan 8.300 nan 0.000 0.475 422 A N -0.580 122.309 122.820 0.115 0.000 1.883 422 A HA -0.256 4.064 4.320 0.000 0.000 0.217 422 A C 1.930 179.606 177.584 0.154 0.000 1.186 422 A CA 2.016 54.124 52.037 0.119 0.000 0.624 422 A CB -1.068 18.059 19.000 0.212 0.000 0.822 422 A HN 0.414 nan 8.150 nan 0.000 0.444 423 H N 0.014 119.140 119.070 0.092 0.000 2.387 423 H HA -0.041 4.515 4.556 0.000 0.000 0.299 423 H C 1.922 177.270 175.328 0.033 0.000 1.090 423 H CA 1.627 57.713 56.048 0.064 0.000 1.332 423 H CB -0.227 29.567 29.762 0.053 0.000 1.386 423 H HN 0.565 nan 8.280 nan 0.000 0.516 424 K N 0.166 120.648 120.400 0.136 0.000 2.211 424 K HA -0.023 4.297 4.320 0.000 0.000 0.203 424 K C 2.145 178.777 176.600 0.053 0.000 1.050 424 K CA 0.569 56.889 56.287 0.054 0.000 0.945 424 K CB 0.098 32.591 32.500 -0.012 0.000 0.732 424 K HN 0.183 nan 8.250 nan 0.000 0.451 425 L N -0.970 120.294 121.223 0.069 0.000 2.240 425 L HA 0.007 4.347 4.340 0.000 0.000 0.211 425 L C 1.474 178.400 176.870 0.094 0.000 1.106 425 L CA 0.986 55.865 54.840 0.065 0.000 0.793 425 L CB 0.187 42.271 42.059 0.041 0.000 0.927 425 L HN 0.485 nan 8.230 nan 0.000 0.446 426 G N -0.715 108.150 108.800 0.108 0.000 2.902 426 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 426 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 426 G C -0.200 174.773 174.900 0.122 0.000 0.976 426 G CA -0.468 44.693 45.100 0.101 0.000 0.794 426 G HN 0.030 nan 8.290 nan 0.000 0.557 427 L N 2.615 123.942 121.223 0.174 0.000 2.513 427 L HA 0.479 4.819 4.340 0.000 0.000 0.272 427 L C 0.888 177.927 176.870 0.282 0.000 1.187 427 L CA -0.026 54.941 54.840 0.212 0.000 0.895 427 L CB 0.146 42.350 42.059 0.242 0.000 1.147 427 L HN 0.183 nan 8.230 nan 0.000 0.483 428 K N 3.850 124.388 120.400 0.229 0.000 2.440 428 K HA -0.035 4.286 4.320 0.000 0.000 0.270 428 K C 0.945 177.673 176.600 0.214 0.000 0.980 428 K CA 0.006 56.421 56.287 0.214 0.000 0.953 428 K CB 0.353 33.046 32.500 0.321 0.000 0.925 428 K HN 0.661 nan 8.250 nan 0.000 0.497 429 N N 2.172 120.869 118.700 -0.006 0.000 2.381 429 N HA -0.118 4.622 4.740 0.000 0.000 0.182 429 N C 0.601 176.152 175.510 0.068 0.000 1.025 429 N CA 1.006 53.972 53.050 -0.139 0.000 0.888 429 N CB 0.072 38.443 38.487 -0.194 0.000 0.965 429 N HN 0.466 nan 8.380 nan 0.000 0.438 430 E N -0.811 119.436 120.200 0.077 0.000 2.516 430 E HA -0.024 4.326 4.350 0.000 0.000 0.199 430 E C -0.336 176.088 176.600 -0.294 0.000 1.069 430 E CA 0.359 56.692 56.400 -0.112 0.000 0.876 430 E CB -0.078 29.504 29.700 -0.198 0.000 0.843 430 E HN 0.362 nan 8.360 nan 0.000 0.530 431 W N -0.329 121.056 121.300 0.142 0.000 2.781 431 W HA 0.736 5.396 4.660 0.000 0.000 0.345 431 W C -0.290 176.313 176.519 0.140 0.000 1.085 431 W CA -0.866 56.551 57.345 0.121 0.000 1.198 431 W CB 1.466 30.967 29.460 0.068 0.000 1.423 431 W HN -0.185 nan 8.180 nan 0.000 0.532 432 A N 0.844 123.839 122.820 0.292 0.000 2.586 432 A HA 0.693 5.013 4.320 0.000 0.000 0.290 432 A C -2.318 175.316 177.584 0.083 0.000 1.086 432 A CA -0.879 51.246 52.037 0.147 0.000 0.665 432 A CB 0.594 19.711 19.000 0.195 0.000 1.279 432 A HN 0.544 nan 8.150 nan 0.000 0.423 433 Y N -0.004 120.342 120.300 0.077 0.000 2.320 433 Y HA 0.596 5.146 4.550 0.000 0.000 0.324 433 Y C 0.126 176.040 175.900 0.023 0.000 1.190 433 Y CA 0.475 58.540 58.100 -0.058 0.000 1.215 433 Y CB 1.263 39.708 38.460 -0.025 0.000 1.221 433 Y HN 0.679 nan 8.280 nan 0.000 0.486 434 F N -1.374 118.718 119.950 0.236 0.000 2.643 434 F HA 0.500 5.028 4.527 0.000 0.000 0.314 434 F C -1.094 174.782 175.800 0.126 0.000 1.096 434 F CA -1.743 56.349 58.000 0.153 0.000 0.953 434 F CB 0.717 39.789 39.000 0.119 0.000 1.345 434 F HN 0.198 nan 8.300 nan 0.000 0.468 435 D N 1.815 122.455 120.400 0.400 0.000 2.389 435 D HA 0.358 4.998 4.640 0.000 0.000 0.247 435 D C -0.359 176.139 176.300 0.330 0.000 1.128 435 D CA 0.484 54.664 54.000 0.300 0.000 0.884 435 D CB 1.284 42.268 40.800 0.306 0.000 1.194 435 D HN 0.504 nan 8.370 nan 0.000 0.441 436 I N 3.725 124.423 120.570 0.213 0.000 2.382 436 I HA 0.100 4.270 4.170 0.000 0.000 0.285 436 I C 0.228 176.427 176.117 0.136 0.000 1.007 436 I CA -0.698 60.676 61.300 0.125 0.000 1.142 436 I CB 0.950 39.024 38.000 0.123 0.000 1.289 436 I HN 0.411 nan 8.210 nan 0.000 0.453 437 Y N 2.434 122.810 120.300 0.127 0.000 2.442 437 Y HA 0.474 5.024 4.550 0.000 0.000 0.250 437 Y C 0.598 176.544 175.900 0.077 0.000 1.113 437 Y CA -0.474 57.681 58.100 0.093 0.000 1.273 437 Y CB 0.353 38.858 38.460 0.075 0.000 1.138 437 Y HN 0.348 nan 8.280 nan 0.000 0.522 438 S N 1.070 116.788 115.700 0.029 0.000 2.649 438 S HA 0.491 4.961 4.470 0.000 0.000 0.274 438 S C -1.093 173.506 174.600 -0.002 0.000 1.176 438 S CA -0.645 57.585 58.200 0.050 0.000 0.988 438 S CB 0.915 64.178 63.200 0.106 0.000 1.071 438 S HN 0.297 nan 8.310 nan 0.000 0.478 439 L N 4.394 125.626 121.223 0.014 0.000 2.719 439 L HA 0.419 4.759 4.340 0.000 0.000 0.236 439 L C 0.383 177.248 176.870 -0.009 0.000 1.221 439 L CA -0.101 54.739 54.840 -0.000 0.000 1.048 439 L CB 0.343 42.401 42.059 -0.002 0.000 1.364 439 L HN 0.968 nan 8.230 nan 0.000 0.447 440 T N -3.287 111.264 114.554 -0.005 0.000 5.418 440 T HA -0.020 4.330 4.350 0.000 0.000 0.323 440 T C -0.611 174.088 174.700 -0.000 0.000 0.959 440 T CA -0.575 61.520 62.100 -0.009 0.000 0.373 440 T CB -0.541 68.318 68.868 -0.016 0.000 0.452 440 T HN 0.217 nan 8.240 nan 0.000 0.192 441 E N 2.596 122.799 120.200 0.005 0.000 2.216 441 E HA 0.587 4.937 4.350 0.000 0.000 0.260 441 E C -1.496 175.109 176.600 0.010 0.000 0.880 441 E CA -2.142 54.268 56.400 0.016 0.000 0.765 441 E CB 2.150 31.874 29.700 0.040 0.000 1.174 441 E HN 0.125 nan 8.360 nan 0.000 0.417 442 P HA -0.272 nan 4.420 nan 0.000 0.212 442 P C 0.796 178.082 177.300 -0.022 0.000 1.174 442 P CA 1.298 64.391 63.100 -0.012 0.000 0.934 442 P CB 0.372 32.066 31.700 -0.011 0.000 0.791 443 E N -0.005 120.194 120.200 -0.002 0.000 2.049 443 E HA -0.153 4.198 4.350 0.000 0.000 0.198 443 E C 2.219 178.836 176.600 0.030 0.000 1.007 443 E CA 1.113 57.510 56.400 -0.005 0.000 0.809 443 E CB -0.901 28.839 29.700 0.066 0.000 0.749 443 E HN 0.367 nan 8.360 nan 0.000 0.450 444 L N 0.393 121.690 121.223 0.124 0.000 2.450 444 L HA -0.105 4.235 4.340 0.000 0.000 0.224 444 L C 2.233 179.116 176.870 0.022 0.000 1.149 444 L CA 0.377 55.323 54.840 0.177 0.000 0.816 444 L CB -0.315 41.822 42.059 0.130 0.000 0.932 444 L HN 0.063 nan 8.230 nan 0.000 0.449 445 L N -0.673 120.533 121.223 -0.029 0.000 2.529 445 L HA 0.108 4.448 4.340 0.000 0.000 0.223 445 L C 2.555 179.365 176.870 -0.101 0.000 1.113 445 L CA 0.233 55.036 54.840 -0.061 0.000 0.861 445 L CB -0.310 41.721 42.059 -0.045 0.000 1.012 445 L HN 0.182 nan 8.230 nan 0.000 0.461 446 A N -0.468 122.247 122.820 -0.175 0.000 2.072 446 A HA -0.002 4.318 4.320 0.000 0.000 0.216 446 A C 1.841 179.237 177.584 -0.315 0.000 1.156 446 A CA 0.756 52.624 52.037 -0.281 0.000 0.701 446 A CB -0.360 18.398 19.000 -0.404 0.000 0.816 446 A HN 0.333 nan 8.150 nan 0.000 0.458 447 F N -0.186 119.717 119.950 -0.078 0.000 2.569 447 F HA 0.264 4.791 4.527 0.000 0.000 0.295 447 F C 0.652 176.342 175.800 -0.184 0.000 1.115 447 F CA 0.022 57.971 58.000 -0.086 0.000 1.450 447 F CB 0.127 39.117 39.000 -0.017 0.000 1.107 447 F HN -0.034 nan 8.300 nan 0.000 0.563 448 L N 2.260 123.428 121.223 -0.093 0.000 2.319 448 L HA 0.250 4.590 4.340 0.000 0.000 0.280 448 L C -2.230 174.396 176.870 -0.407 0.000 1.099 448 L CA -2.064 52.554 54.840 -0.370 0.000 0.828 448 L CB 0.408 42.307 42.059 -0.267 0.000 1.150 448 L HN -0.284 nan 8.230 nan 0.000 0.442 449 P HA 0.129 nan 4.420 nan 0.000 0.267 449 P C -0.973 176.249 177.300 -0.130 0.000 1.205 449 P CA -0.063 62.825 63.100 -0.354 0.000 0.765 449 P CB 0.539 32.022 31.700 -0.362 0.000 0.828 450 R N 3.476 123.957 120.500 -0.032 0.000 2.803 450 R HA 0.550 4.891 4.340 0.000 0.000 0.276 450 R C -2.494 173.860 176.300 0.090 0.000 0.978 450 R CA -2.139 54.001 56.100 0.067 0.000 0.939 450 R CB 0.521 30.841 30.300 0.032 0.000 1.179 450 R HN 0.364 nan 8.270 nan 0.000 0.472 451 P HA 0.194 nan 4.420 nan 0.000 0.279 451 P C -0.365 177.115 177.300 0.301 0.000 1.239 451 P CA -0.442 62.785 63.100 0.212 0.000 0.789 451 P CB 0.959 32.785 31.700 0.211 0.000 0.933 452 V N 5.208 125.275 119.914 0.256 0.000 2.389 452 V HA 0.074 4.194 4.120 0.000 0.000 0.264 452 V C 1.484 177.686 176.094 0.180 0.000 1.049 452 V CA 0.027 62.495 62.300 0.281 0.000 0.932 452 V CB 0.694 32.685 31.823 0.280 0.000 1.011 452 V HN 0.529 nan 8.190 nan 0.000 0.475 453 K N 3.291 123.774 120.400 0.138 0.000 2.379 453 K HA 0.451 4.771 4.320 0.000 0.000 0.194 453 K C 0.420 177.049 176.600 0.048 0.000 1.031 453 K CA 0.534 56.851 56.287 0.050 0.000 1.037 453 K CB 0.864 33.315 32.500 -0.081 0.000 0.824 453 K HN 0.718 nan 8.250 nan 0.000 0.516 454 A N 0.612 123.467 122.820 0.058 0.000 2.612 454 A HA 0.722 5.042 4.320 0.000 0.000 0.293 454 A C -1.492 176.168 177.584 0.126 0.000 1.075 454 A CA -0.672 51.431 52.037 0.109 0.000 0.680 454 A CB 1.247 20.309 19.000 0.104 0.000 1.279 454 A HN 0.068 nan 8.150 nan 0.000 0.411 455 I N 1.090 121.782 120.570 0.205 0.000 2.534 455 I HA 0.462 4.633 4.170 0.000 0.000 0.288 455 I C -0.990 175.282 176.117 0.257 0.000 1.077 455 I CA -0.864 60.562 61.300 0.209 0.000 1.051 455 I CB 2.254 40.395 38.000 0.235 0.000 1.234 455 I HN 0.402 nan 8.210 nan 0.000 0.425 456 V N 6.552 126.568 119.914 0.169 0.000 2.483 456 V HA 0.498 4.618 4.120 0.000 0.000 0.295 456 V C -0.566 175.626 176.094 0.163 0.000 1.035 456 V CA -0.687 61.694 62.300 0.136 0.000 0.896 456 V CB 2.024 33.833 31.823 -0.024 0.000 0.986 456 V HN 0.438 nan 8.190 nan 0.000 0.447 457 L N 5.631 126.984 121.223 0.217 0.000 2.362 457 L HA 0.753 5.093 4.340 0.000 0.000 0.275 457 L C -1.167 175.809 176.870 0.176 0.000 0.998 457 L CA -0.424 54.546 54.840 0.216 0.000 0.820 457 L CB 1.691 43.911 42.059 0.268 0.000 1.270 457 L HN 0.615 nan 8.230 nan 0.000 0.415 458 L N 6.691 127.941 121.223 0.046 0.000 2.313 458 L HA 0.851 5.191 4.340 0.000 0.000 0.283 458 L C -1.145 175.579 176.870 -0.243 0.000 1.013 458 L CA -0.219 54.478 54.840 -0.238 0.000 0.816 458 L CB 1.056 42.858 42.059 -0.429 0.000 1.236 458 L HN 0.674 nan 8.230 nan 0.000 0.419 459 F N 2.982 122.568 119.950 -0.607 0.000 2.817 459 F HA 0.849 5.376 4.527 0.000 0.000 0.317 459 F C -2.915 172.595 175.800 -0.483 0.000 1.168 459 F CA -2.024 55.441 58.000 -0.892 0.000 0.911 459 F CB 0.461 38.799 39.000 -1.103 0.000 1.337 459 F HN 0.279 nan 8.300 nan 0.000 0.464 480 I N 3.930 124.463 120.570 -0.062 0.000 2.416 480 I HA 0.409 4.579 4.170 0.000 0.000 0.288 480 I C -0.304 175.943 176.117 0.217 0.000 1.051 480 I CA 0.354 61.654 61.300 0.000 0.000 1.375 480 I CB 0.817 38.884 38.000 0.113 0.000 1.407 480 I HN 0.773 nan 8.210 nan 0.000 0.516 481 W N 8.093 129.361 121.300 -0.053 0.000 2.844 481 W HA 0.636 5.296 4.660 0.000 0.000 0.340 481 W C -1.950 174.699 176.519 0.217 0.000 1.093 481 W CA -0.839 56.616 57.345 0.183 0.000 1.212 481 W CB 1.276 30.742 29.460 0.009 0.000 1.422 481 W HN 0.124 nan 8.180 nan 0.000 0.515 482 F N 4.229 123.900 119.950 -0.465 0.000 2.547 482 F HA 0.325 4.852 4.527 0.000 0.000 0.316 482 F C 0.081 175.045 175.800 -1.394 0.000 1.121 482 F CA -1.176 56.487 58.000 -0.561 0.000 0.911 482 F CB 2.043 40.962 39.000 -0.134 0.000 1.179 482 F HN 0.233 nan 8.300 nan 0.000 0.443 483 K N 2.861 122.647 120.400 -1.023 0.000 2.298 483 K HA 0.240 4.560 4.320 0.000 0.000 0.280 483 K C -0.349 175.904 176.600 -0.577 0.000 1.032 483 K CA -0.442 55.365 56.287 -0.801 0.000 0.958 483 K CB 0.956 33.324 32.500 -0.220 0.000 0.978 483 K HN 0.737 nan 8.250 nan 0.000 0.472 484 Q N 2.829 122.230 119.800 -0.665 0.000 2.296 484 Q HA 0.089 4.429 4.340 0.000 0.000 0.262 484 Q C -0.612 175.206 176.000 -0.303 0.000 0.981 484 Q CA 0.047 55.279 55.803 -0.950 0.000 0.905 484 Q CB 0.946 29.304 28.738 -0.634 0.000 1.186 484 Q HN 0.852 nan 8.270 nan 0.000 0.399 485 S N 2.483 118.136 115.700 -0.078 0.000 2.559 485 S HA 0.183 4.653 4.470 0.000 0.000 0.226 485 S C -0.454 174.179 174.600 0.055 0.000 1.030 485 S CA -0.306 57.912 58.200 0.030 0.000 0.956 485 S CB 1.028 64.272 63.200 0.073 0.000 0.900 485 S HN 0.462 nan 8.310 nan 0.000 0.510 486 V N 2.811 122.796 119.914 0.118 0.000 2.417 486 V HA 0.350 4.470 4.120 0.000 0.000 0.291 486 V C -0.018 176.101 176.094 0.042 0.000 1.024 486 V CA -1.084 61.248 62.300 0.053 0.000 0.861 486 V CB 1.620 33.448 31.823 0.008 0.000 0.985 486 V HN 0.132 nan 8.190 nan 0.000 0.436 487 K N 3.751 124.148 120.400 -0.006 0.000 2.489 487 K HA 0.053 4.373 4.320 0.000 0.000 0.278 487 K C 0.756 177.345 176.600 -0.018 0.000 1.000 487 K CA 0.388 56.668 56.287 -0.011 0.000 1.012 487 K CB 0.010 32.493 32.500 -0.029 0.000 0.903 487 K HN 0.765 nan 8.250 nan 0.000 0.485 488 N N 0.512 119.221 118.700 0.015 0.000 2.778 488 N HA -0.245 4.495 4.740 0.000 0.000 0.249 488 N C 0.088 175.630 175.510 0.053 0.000 1.069 488 N CA 1.263 54.332 53.050 0.033 0.000 0.831 488 N CB -1.102 37.384 38.487 -0.002 0.000 1.142 488 N HN 0.694 nan 8.380 nan 0.000 0.573 489 A N -0.127 122.734 122.820 0.068 0.000 2.275 489 A HA 0.138 4.458 4.320 0.000 0.000 0.212 489 A C 2.294 179.973 177.584 0.159 0.000 1.201 489 A CA 0.754 52.828 52.037 0.062 0.000 0.843 489 A CB -0.734 18.280 19.000 0.024 0.000 0.873 489 A HN 0.705 nan 8.150 nan 0.000 0.492 490 C N -1.658 117.783 119.300 0.235 0.000 2.391 490 C HA -0.115 4.345 4.460 0.000 0.000 0.276 490 C C 2.620 177.680 174.990 0.118 0.000 1.217 490 C CA 0.800 59.973 59.018 0.258 0.000 1.766 490 C CB -1.714 26.198 27.740 0.286 0.000 2.046 490 C HN 0.523 nan 8.230 nan 0.000 0.475 491 G N 0.754 109.547 108.800 -0.011 0.000 2.422 491 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 491 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 491 G C 1.501 176.024 174.900 -0.628 0.000 1.146 491 G CA 1.090 45.839 45.100 -0.585 0.000 0.769 491 G HN 0.593 nan 8.290 nan 0.000 0.547 492 L N -0.635 120.243 121.223 -0.576 0.000 2.056 492 L HA 0.126 4.466 4.340 0.000 0.000 0.207 492 L C 2.585 179.071 176.870 -0.640 0.000 1.078 492 L CA 1.417 55.800 54.840 -0.760 0.000 0.749 492 L CB -0.695 40.925 42.059 -0.732 0.000 0.901 492 L HN 0.322 nan 8.230 nan 0.000 0.433 493 Y N -0.316 119.723 120.300 -0.435 0.000 2.256 493 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 493 Y C 2.516 178.131 175.900 -0.476 0.000 1.155 493 Y CA 1.263 59.045 58.100 -0.530 0.000 1.203 493 Y CB -0.625 37.604 38.460 -0.385 0.000 0.980 493 Y HN 0.353 nan 8.280 nan 0.000 0.530 494 A N 0.102 122.867 122.820 -0.093 0.000 1.898 494 A HA -0.148 4.173 4.320 0.000 0.000 0.216 494 A C 2.135 179.733 177.584 0.022 0.000 1.181 494 A CA 1.613 53.679 52.037 0.048 0.000 0.620 494 A CB -0.912 18.113 19.000 0.040 0.000 0.819 494 A HN 0.475 nan 8.150 nan 0.000 0.442 495 I N -0.217 120.265 120.570 -0.148 0.000 2.252 495 I HA -0.234 3.936 4.170 0.000 0.000 0.245 495 I C 2.344 178.414 176.117 -0.079 0.000 1.102 495 I CA 0.903 62.159 61.300 -0.073 0.000 1.385 495 I CB -0.278 37.550 38.000 -0.287 0.000 1.064 495 I HN 0.281 nan 8.210 nan 0.000 0.414 496 L N -0.237 120.813 121.223 -0.289 0.000 2.042 496 L HA -0.270 4.070 4.340 0.000 0.000 0.210 496 L C 2.579 179.418 176.870 -0.052 0.000 1.076 496 L CA 1.799 56.424 54.840 -0.359 0.000 0.749 496 L CB -0.973 40.501 42.059 -0.975 0.000 0.893 496 L HN 0.355 nan 8.230 nan 0.000 0.432 497 H N -1.133 117.977 119.070 0.066 0.000 2.357 497 H HA -0.117 4.439 4.556 0.000 0.000 0.301 497 H C 2.548 177.974 175.328 0.165 0.000 1.082 497 H CA 1.288 57.459 56.048 0.203 0.000 1.342 497 H CB 0.126 30.001 29.762 0.188 0.000 1.389 497 H HN 0.253 nan 8.280 nan 0.000 0.511 498 S N 0.630 116.489 115.700 0.264 0.000 2.359 498 S HA -0.134 4.336 4.470 0.000 0.000 0.224 498 S C 2.175 176.848 174.600 0.122 0.000 1.035 498 S CA 1.027 59.345 58.200 0.198 0.000 1.018 498 S CB -0.197 63.160 63.200 0.261 0.000 0.876 498 S HN 0.269 nan 8.310 nan 0.000 0.448 499 L N 1.006 122.299 121.223 0.117 0.000 2.068 499 L HA -0.003 4.337 4.340 0.000 0.000 0.204 499 L C 2.483 179.414 176.870 0.102 0.000 1.076 499 L CA 0.912 55.794 54.840 0.070 0.000 0.753 499 L CB -0.698 41.402 42.059 0.069 0.000 0.910 499 L HN 0.254 nan 8.230 nan 0.000 0.439 500 S N 0.058 115.873 115.700 0.193 0.000 2.442 500 S HA -0.089 4.381 4.470 0.000 0.000 0.236 500 S C 1.383 176.092 174.600 0.181 0.000 1.007 500 S CA 0.898 59.251 58.200 0.255 0.000 0.965 500 S CB -0.226 63.271 63.200 0.494 0.000 0.773 500 S HN 0.424 nan 8.310 nan 0.000 0.504 501 N N 1.423 120.214 118.700 0.151 0.000 2.235 501 N HA 0.163 4.904 4.740 0.000 0.000 0.209 501 N C -0.206 175.329 175.510 0.042 0.000 1.122 501 N CA 0.124 53.229 53.050 0.092 0.000 0.845 501 N CB 0.287 38.835 38.487 0.102 0.000 1.004 501 N HN 0.294 nan 8.380 nan 0.000 0.499 502 N N 0.622 119.332 118.700 0.017 0.000 2.536 502 N HA 0.095 4.836 4.740 0.000 0.000 0.286 502 N C 0.674 176.138 175.510 -0.076 0.000 1.577 502 N CA -0.046 52.967 53.050 -0.062 0.000 0.883 502 N CB 0.769 39.177 38.487 -0.133 0.000 1.390 502 N HN 0.181 nan 8.380 nan 0.000 0.491 503 Q N 0.045 119.834 119.800 -0.019 0.000 2.290 503 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 503 Q C 1.649 177.630 176.000 -0.031 0.000 0.991 503 Q CA 1.449 57.248 55.803 -0.008 0.000 0.893 503 Q CB -0.126 28.622 28.738 0.016 0.000 0.913 503 Q HN 0.216 nan 8.270 nan 0.000 0.428 504 S N 0.074 115.740 115.700 -0.056 0.000 2.515 504 S HA 0.002 4.472 4.470 0.000 0.000 0.231 504 S C 1.563 176.108 174.600 -0.091 0.000 0.987 504 S CA 0.264 58.433 58.200 -0.051 0.000 0.936 504 S CB 0.068 63.242 63.200 -0.044 0.000 0.766 504 S HN 0.343 nan 8.310 nan 0.000 0.528 505 L N 0.854 121.964 121.223 -0.189 0.000 2.607 505 L HA 0.384 4.724 4.340 0.000 0.000 0.228 505 L C 0.296 177.111 176.870 -0.093 0.000 1.123 505 L CA -0.085 54.575 54.840 -0.299 0.000 0.890 505 L CB -0.144 41.494 42.059 -0.702 0.000 1.103 505 L HN 0.234 nan 8.230 nan 0.000 0.468 506 L N 0.271 121.473 121.223 -0.034 0.000 2.418 506 L HA 0.214 4.554 4.340 0.000 0.000 0.265 506 L C 0.589 177.485 176.870 0.044 0.000 1.143 506 L CA -0.470 54.384 54.840 0.024 0.000 0.809 506 L CB 0.764 42.841 42.059 0.030 0.000 1.124 506 L HN -0.000 nan 8.230 nan 0.000 0.456 507 E N 3.422 123.656 120.200 0.057 0.000 2.257 507 E HA 0.179 4.530 4.350 0.000 0.000 0.278 507 E C -2.210 174.415 176.600 0.042 0.000 1.049 507 E CA -1.746 54.684 56.400 0.051 0.000 0.876 507 E CB 0.796 30.525 29.700 0.049 0.000 1.035 507 E HN 0.215 nan 8.360 nan 0.000 0.419 508 P HA 0.030 nan 4.420 nan 0.000 0.267 508 P C 0.739 178.056 177.300 0.028 0.000 1.209 508 P CA 0.502 63.619 63.100 0.029 0.000 0.763 508 P CB 0.723 32.438 31.700 0.025 0.000 0.816 509 G N 2.270 111.087 108.800 0.029 0.000 2.254 509 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 509 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 509 G C 0.467 175.391 174.900 0.039 0.000 1.003 509 G CA 0.252 45.370 45.100 0.029 0.000 0.622 509 G HN 0.805 nan 8.290 nan 0.000 0.507 510 S N 0.660 116.388 115.700 0.046 0.000 2.592 510 S HA 0.315 4.785 4.470 0.000 0.000 0.256 510 S C 1.080 175.728 174.600 0.079 0.000 1.369 510 S CA 0.727 58.963 58.200 0.059 0.000 0.984 510 S CB 0.811 64.050 63.200 0.065 0.000 0.919 510 S HN 0.154 nan 8.310 nan 0.000 0.576 511 D N 0.079 120.541 120.400 0.103 0.000 2.097 511 D HA -0.075 4.565 4.640 0.000 0.000 0.195 511 D C 1.826 178.244 176.300 0.197 0.000 0.989 511 D CA 1.012 55.109 54.000 0.162 0.000 0.827 511 D CB -0.455 40.455 40.800 0.183 0.000 0.966 511 D HN 0.423 nan 8.370 nan 0.000 0.456 512 L N 1.208 122.544 121.223 0.188 0.000 2.056 512 L HA -0.136 4.204 4.340 0.000 0.000 0.207 512 L C 1.736 178.657 176.870 0.085 0.000 1.078 512 L CA 1.764 56.694 54.840 0.151 0.000 0.749 512 L CB -0.611 41.547 42.059 0.167 0.000 0.901 512 L HN -0.145 nan 8.230 nan 0.000 0.433 513 D N -0.996 119.449 120.400 0.075 0.000 2.123 513 D HA -0.220 4.421 4.640 0.000 0.000 0.196 513 D C 1.838 178.149 176.300 0.017 0.000 0.992 513 D CA 1.292 55.319 54.000 0.045 0.000 0.833 513 D CB 0.032 40.857 40.800 0.041 0.000 0.954 513 D HN 0.330 nan 8.370 nan 0.000 0.455 514 N N -0.583 118.134 118.700 0.028 0.000 2.084 514 N HA -0.157 4.584 4.740 0.000 0.000 0.190 514 N C 1.575 177.061 175.510 -0.040 0.000 1.030 514 N CA 0.657 53.711 53.050 0.007 0.000 0.849 514 N CB -0.659 37.852 38.487 0.040 0.000 1.012 514 N HN 0.280 nan 8.380 nan 0.000 0.423 515 F N 1.714 121.513 119.950 -0.252 0.000 2.126 515 F HA -0.076 4.451 4.527 0.000 0.000 0.299 515 F C 1.995 177.577 175.800 -0.364 0.000 1.096 515 F CA 1.134 58.858 58.000 -0.460 0.000 1.255 515 F CB -0.353 37.982 39.000 -1.109 0.000 0.997 515 F HN -0.047 nan 8.300 nan 0.000 0.479 516 L N 0.275 121.338 121.223 -0.267 0.000 1.994 516 L HA -0.237 4.103 4.340 0.000 0.000 0.208 516 L C 2.560 179.310 176.870 -0.200 0.000 1.071 516 L CA 1.621 56.321 54.840 -0.234 0.000 0.745 516 L CB -0.809 41.251 42.059 0.001 0.000 0.892 516 L HN 0.063 nan 8.230 nan 0.000 0.431 517 K N -0.411 119.911 120.400 -0.130 0.000 2.097 517 K HA -0.160 4.160 4.320 0.000 0.000 0.206 517 K C 2.352 178.877 176.600 -0.126 0.000 1.049 517 K CA 1.518 57.749 56.287 -0.094 0.000 0.933 517 K CB -0.319 32.149 32.500 -0.054 0.000 0.717 517 K HN 0.221 nan 8.250 nan 0.000 0.442 518 S N 1.605 117.196 115.700 -0.182 0.000 2.359 518 S HA -0.207 4.263 4.470 0.000 0.000 0.223 518 S C 1.977 176.463 174.600 -0.189 0.000 1.039 518 S CA 1.348 59.441 58.200 -0.177 0.000 1.042 518 S CB -0.082 62.989 63.200 -0.215 0.000 0.915 518 S HN 0.287 nan 8.310 nan 0.000 0.439 519 Q N 0.208 119.832 119.800 -0.294 0.000 2.291 519 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 519 Q C 2.401 178.352 176.000 -0.082 0.000 0.970 519 Q CA 1.170 56.859 55.803 -0.190 0.000 0.876 519 Q CB -0.218 28.392 28.738 -0.213 0.000 0.935 519 Q HN 0.559 nan 8.270 nan 0.000 0.455 520 S N 1.058 116.708 115.700 -0.084 0.000 2.377 520 S HA -0.092 4.378 4.470 0.000 0.000 0.223 520 S C 1.350 175.920 174.600 -0.050 0.000 1.030 520 S CA 0.855 59.023 58.200 -0.053 0.000 0.970 520 S CB -0.034 63.138 63.200 -0.047 0.000 0.830 520 S HN 0.336 nan 8.310 nan 0.000 0.473 521 D N 1.588 121.955 120.400 -0.056 0.000 2.092 521 D HA -0.098 4.542 4.640 0.000 0.000 0.193 521 D C 2.302 178.580 176.300 -0.038 0.000 0.994 521 D CA 1.938 55.912 54.000 -0.043 0.000 0.828 521 D CB -0.809 39.964 40.800 -0.044 0.000 0.963 521 D HN 0.567 nan 8.370 nan 0.000 0.450 522 T N -1.633 112.894 114.554 -0.045 0.000 3.085 522 T HA -0.025 4.325 4.350 0.000 0.000 0.263 522 T C 1.132 175.815 174.700 -0.029 0.000 1.127 522 T CA 1.096 63.175 62.100 -0.034 0.000 1.103 522 T CB -0.285 68.561 68.868 -0.037 0.000 0.921 522 T HN 0.175 nan 8.240 nan 0.000 0.510 523 S N 0.626 116.306 115.700 -0.034 0.000 3.587 523 S HA -0.268 4.202 4.470 0.000 0.000 0.337 523 S C 1.175 175.762 174.600 -0.023 0.000 1.119 523 S CA 0.929 59.110 58.200 -0.031 0.000 0.976 523 S CB -2.899 60.284 63.200 -0.029 0.000 0.922 523 S HN 1.094 nan 8.310 nan 0.000 0.503 524 S N 0.421 116.114 115.700 -0.012 0.000 2.426 524 S HA 0.086 4.556 4.470 0.000 0.000 0.220 524 S C 0.826 175.432 174.600 0.010 0.000 1.040 524 S CA 0.904 59.110 58.200 0.011 0.000 1.094 524 S CB -0.637 62.581 63.200 0.030 0.000 1.072 524 S HN 1.153 nan 8.310 nan 0.000 0.415 525 S N 1.087 116.802 115.700 0.025 0.000 2.542 525 S HA 0.421 4.891 4.470 0.000 0.000 0.245 525 S C 0.381 174.834 174.600 -0.245 0.000 1.325 525 S CA -0.758 57.394 58.200 -0.080 0.000 1.176 525 S CB 1.357 64.534 63.200 -0.039 0.000 1.045 525 S HN 0.325 nan 8.310 nan 0.000 0.481 526 K N 2.275 122.562 120.400 -0.189 0.000 2.293 526 K HA -0.175 4.145 4.320 0.000 0.000 0.204 526 K C 0.656 177.055 176.600 -0.336 0.000 1.045 526 K CA 1.503 57.670 56.287 -0.199 0.000 0.933 526 K CB 0.004 32.425 32.500 -0.131 0.000 0.736 526 K HN 0.761 nan 8.250 nan 0.000 0.463 527 N N -2.005 116.392 118.700 -0.505 0.000 1.850 527 N HA -0.062 4.678 4.740 0.000 0.000 0.225 527 N C -0.815 174.361 175.510 -0.556 0.000 1.455 527 N CA -0.317 52.389 53.050 -0.573 0.000 0.689 527 N CB -0.212 38.099 38.487 -0.295 0.000 1.034 527 N HN 0.029 nan 8.380 nan 0.000 0.581 528 R N 0.164 120.357 120.500 -0.511 0.000 2.415 528 R HA 0.463 4.803 4.340 0.000 0.000 0.292 528 R C -1.512 174.709 176.300 -0.131 0.000 1.295 528 R CA -0.624 55.408 56.100 -0.114 0.000 1.137 528 R CB -0.362 29.978 30.300 0.067 0.000 1.135 528 R HN -0.212 nan 8.270 nan 0.000 0.560 529 F N 3.492 123.414 119.950 -0.047 0.000 2.464 529 F HA 0.183 4.710 4.527 0.000 0.000 0.353 529 F C 0.160 175.967 175.800 0.012 0.000 1.191 529 F CA -0.895 57.052 58.000 -0.089 0.000 1.147 529 F CB 0.738 39.535 39.000 -0.338 0.000 1.294 529 F HN 0.630 nan 8.300 nan 0.000 0.583 530 D N -1.482 119.072 120.400 0.257 0.000 2.594 530 D HA 0.078 4.718 4.640 0.000 0.000 0.256 530 D C 0.036 176.440 176.300 0.173 0.000 1.393 530 D CA -0.263 53.853 54.000 0.194 0.000 0.797 530 D CB -0.217 40.706 40.800 0.205 0.000 1.110 530 D HN 0.140 nan 8.370 nan 0.000 0.495 531 D N 0.155 120.674 120.400 0.198 0.000 2.315 531 D HA 0.076 4.716 4.640 0.000 0.000 0.275 531 D C 1.534 177.918 176.300 0.140 0.000 1.218 531 D CA -0.575 53.520 54.000 0.158 0.000 1.040 531 D CB 0.809 41.708 40.800 0.166 0.000 1.123 531 D HN -0.134 nan 8.370 nan 0.000 0.541 532 V N -0.303 119.683 119.914 0.121 0.000 2.581 532 V HA -0.118 4.002 4.120 0.000 0.000 0.240 532 V C 2.394 178.566 176.094 0.129 0.000 1.054 532 V CA 1.315 63.677 62.300 0.103 0.000 1.076 532 V CB -0.499 31.371 31.823 0.078 0.000 0.748 532 V HN 0.484 nan 8.190 nan 0.000 0.474 533 T N 0.654 115.296 114.554 0.147 0.000 2.759 533 T HA -0.218 4.132 4.350 0.000 0.000 0.269 533 T C 1.990 176.885 174.700 0.325 0.000 1.042 533 T CA 2.283 64.501 62.100 0.196 0.000 1.140 533 T CB -0.399 68.551 68.868 0.137 0.000 0.864 533 T HN 0.741 nan 8.240 nan 0.000 0.455 534 T N 0.064 114.806 114.554 0.314 0.000 2.937 534 T HA -0.058 4.292 4.350 0.000 0.000 0.260 534 T C 1.779 176.607 174.700 0.213 0.000 1.051 534 T CA 1.233 63.541 62.100 0.348 0.000 1.141 534 T CB -0.393 68.710 68.868 0.392 0.000 0.879 534 T HN 0.195 nan 8.240 nan 0.000 0.459 535 D N 0.552 121.053 120.400 0.168 0.000 2.219 535 D HA -0.082 4.558 4.640 0.000 0.000 0.205 535 D C 2.263 178.585 176.300 0.036 0.000 0.970 535 D CA 0.772 54.831 54.000 0.099 0.000 0.851 535 D CB -0.235 40.618 40.800 0.090 0.000 0.943 535 D HN 0.338 nan 8.370 nan 0.000 0.488 536 Q N -0.906 118.933 119.800 0.065 0.000 2.062 536 Q HA -0.076 4.264 4.340 0.000 0.000 0.196 536 Q C 2.055 178.047 176.000 -0.013 0.000 0.967 536 Q CA 0.502 56.324 55.803 0.031 0.000 0.832 536 Q CB -0.433 28.347 28.738 0.070 0.000 0.899 536 Q HN 0.404 nan 8.270 nan 0.000 0.442 537 F N 0.930 120.806 119.950 -0.125 0.000 2.161 537 F HA -0.216 4.311 4.527 0.000 0.000 0.300 537 F C 1.928 177.539 175.800 -0.316 0.000 1.089 537 F CA 1.173 59.010 58.000 -0.272 0.000 1.282 537 F CB -0.317 38.294 39.000 -0.648 0.000 1.010 537 F HN -0.167 nan 8.300 nan 0.000 0.485 538 V N 0.228 119.831 119.914 -0.518 0.000 2.323 538 V HA -0.222 3.899 4.120 0.000 0.000 0.244 538 V C 2.331 178.169 176.094 -0.427 0.000 1.041 538 V CA 1.586 63.526 62.300 -0.600 0.000 1.025 538 V CB -0.740 30.866 31.823 -0.361 0.000 0.656 538 V HN 0.420 nan 8.190 nan 0.000 0.451 539 L N 0.581 121.652 121.223 -0.253 0.000 2.191 539 L HA -0.125 4.215 4.340 0.000 0.000 0.212 539 L C 1.921 178.676 176.870 -0.191 0.000 1.103 539 L CA 1.871 56.601 54.840 -0.184 0.000 0.769 539 L CB -0.829 41.165 42.059 -0.108 0.000 0.908 539 L HN 0.318 nan 8.230 nan 0.000 0.438 540 N N -1.669 116.889 118.700 -0.238 0.000 2.216 540 N HA -0.110 4.630 4.740 0.000 0.000 0.183 540 N C 1.715 177.069 175.510 -0.260 0.000 1.017 540 N CA 1.194 54.117 53.050 -0.211 0.000 0.861 540 N CB 0.049 38.424 38.487 -0.187 0.000 0.986 540 N HN 0.194 nan 8.380 nan 0.000 0.428 541 V N 0.850 120.506 119.914 -0.430 0.000 2.379 541 V HA -0.133 3.987 4.120 0.000 0.000 0.245 541 V C 2.033 178.026 176.094 -0.169 0.000 1.044 541 V CA 1.153 63.220 62.300 -0.388 0.000 1.036 541 V CB -0.398 31.044 31.823 -0.636 0.000 0.664 541 V HN 0.309 nan 8.190 nan 0.000 0.453 542 I N -0.058 120.416 120.570 -0.160 0.000 2.163 542 I HA -0.244 3.926 4.170 0.000 0.000 0.243 542 I C 2.515 178.653 176.117 0.035 0.000 1.085 542 I CA 1.558 62.861 61.300 0.006 0.000 1.347 542 I CB -0.392 37.514 38.000 -0.157 0.000 1.044 542 I HN 0.233 nan 8.210 nan 0.000 0.408 543 K N 1.110 121.477 120.400 -0.055 0.000 2.296 543 K HA -0.066 4.254 4.320 0.000 0.000 0.200 543 K C 1.701 178.292 176.600 -0.014 0.000 1.048 543 K CA 0.987 57.252 56.287 -0.038 0.000 0.966 543 K CB -0.016 32.447 32.500 -0.061 0.000 0.754 543 K HN 0.314 nan 8.250 nan 0.000 0.466 544 E N -0.351 119.832 120.200 -0.029 0.000 2.481 544 E HA 0.025 4.375 4.350 0.000 0.000 0.195 544 E C 0.170 176.765 176.600 -0.007 0.000 1.047 544 E CA 0.325 56.708 56.400 -0.028 0.000 0.867 544 E CB 0.207 29.874 29.700 -0.055 0.000 0.858 544 E HN 0.237 nan 8.360 nan 0.000 0.513 545 N N 0.133 118.867 118.700 0.056 0.000 2.305 545 N HA 0.053 4.793 4.740 0.000 0.000 0.248 545 N C 1.007 176.652 175.510 0.224 0.000 1.290 545 N CA 0.083 53.168 53.050 0.058 0.000 0.873 545 N CB 1.376 39.870 38.487 0.011 0.000 1.261 545 N HN -0.073 nan 8.380 nan 0.000 0.504 546 V N 1.576 121.648 119.914 0.262 0.000 2.278 546 V HA -0.319 3.801 4.120 0.000 0.000 0.251 546 V C 2.406 178.679 176.094 0.298 0.000 1.062 546 V CA 1.959 64.460 62.300 0.335 0.000 1.038 546 V CB -0.271 31.605 31.823 0.087 0.000 0.646 546 V HN 0.408 nan 8.190 nan 0.000 0.447 547 Q N -0.263 119.599 119.800 0.104 0.000 2.152 547 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 547 Q C 2.276 178.265 176.000 -0.019 0.000 0.985 547 Q CA 2.210 58.032 55.803 0.031 0.000 0.863 547 Q CB -0.449 28.273 28.738 -0.026 0.000 0.904 547 Q HN 0.896 nan 8.270 nan 0.000 0.422 548 T N -1.981 112.478 114.554 -0.157 0.000 2.995 548 T HA -0.071 4.279 4.350 0.000 0.000 0.269 548 T C 1.390 175.952 174.700 -0.230 0.000 1.091 548 T CA 0.532 62.391 62.100 -0.402 0.000 1.128 548 T CB -0.385 67.897 68.868 -0.977 0.000 0.891 548 T HN 0.130 nan 8.240 nan 0.000 0.492 549 F N 1.958 121.942 119.950 0.056 0.000 2.408 549 F HA 0.073 4.600 4.527 0.000 0.000 0.300 549 F C 2.459 178.293 175.800 0.057 0.000 1.090 549 F CA 0.615 58.707 58.000 0.154 0.000 1.427 549 F CB -0.121 38.937 39.000 0.096 0.000 1.070 549 F HN 0.174 nan 8.300 nan 0.000 0.549 550 S N -1.544 114.264 115.700 0.181 0.000 2.523 550 S HA 0.027 4.497 4.470 0.000 0.000 0.217 550 S C 0.977 175.607 174.600 0.051 0.000 0.996 550 S CA 0.203 58.465 58.200 0.103 0.000 0.921 550 S CB -0.288 62.956 63.200 0.073 0.000 0.829 550 S HN 0.371 nan 8.310 nan 0.000 0.495 551 T N -0.034 114.528 114.554 0.014 0.000 2.726 551 T HA 0.664 5.014 4.350 0.000 0.000 0.294 551 T C 0.765 175.475 174.700 0.017 0.000 1.013 551 T CA 0.264 62.358 62.100 -0.010 0.000 0.996 551 T CB 0.921 69.749 68.868 -0.068 0.000 1.016 551 T HN 0.504 nan 8.240 nan 0.000 0.529 552 G N -0.034 108.774 108.800 0.014 0.000 2.265 552 G HA2 -0.036 3.924 3.960 0.000 0.000 0.246 552 G HA3 -0.036 3.924 3.960 0.000 0.000 0.246 552 G C -0.045 174.874 174.900 0.032 0.000 1.299 552 G CA 0.153 45.274 45.100 0.035 0.000 1.117 552 G HN 0.883 nan 8.290 nan 0.000 0.485 553 Q N -0.212 119.613 119.800 0.042 0.000 2.247 553 Q HA 0.412 4.752 4.340 0.000 0.000 0.211 553 Q C 1.244 177.264 176.000 0.033 0.000 0.861 553 Q CA 1.023 56.847 55.803 0.034 0.000 0.949 553 Q CB 0.108 28.869 28.738 0.038 0.000 1.115 553 Q HN 0.937 nan 8.270 nan 0.000 0.507 554 S N -1.326 114.397 115.700 0.038 0.000 2.837 554 S HA 0.474 4.944 4.470 0.000 0.000 0.314 554 S C -0.539 174.080 174.600 0.031 0.000 1.098 554 S CA -0.922 57.298 58.200 0.034 0.000 0.903 554 S CB 1.417 64.642 63.200 0.041 0.000 1.310 554 S HN 0.182 nan 8.310 nan 0.000 0.581 555 E N 0.225 120.442 120.200 0.028 0.000 2.204 555 E HA 0.590 4.940 4.350 0.000 0.000 0.276 555 E C -0.781 175.837 176.600 0.030 0.000 0.974 555 E CA -0.924 55.490 56.400 0.025 0.000 0.815 555 E CB 1.664 31.375 29.700 0.018 0.000 1.119 555 E HN 0.776 nan 8.360 nan 0.000 0.393 556 A N 4.427 127.264 122.820 0.029 0.000 2.395 556 A HA 0.318 4.638 4.320 0.000 0.000 0.286 556 A C -2.017 175.581 177.584 0.023 0.000 1.193 556 A CA -1.074 50.983 52.037 0.034 0.000 0.852 556 A CB -0.516 18.506 19.000 0.038 0.000 1.118 556 A HN 0.355 nan 8.150 nan 0.000 0.524 557 P HA 0.328 nan 4.420 nan 0.000 0.286 557 P C -0.505 176.798 177.300 0.005 0.000 1.293 557 P CA -0.468 62.639 63.100 0.012 0.000 0.770 557 P CB 0.410 32.117 31.700 0.011 0.000 1.206 558 E N -0.621 119.577 120.200 -0.004 0.000 2.200 558 E HA 0.355 4.705 4.350 0.000 0.000 0.283 558 E C 0.875 177.463 176.600 -0.020 0.000 1.015 558 E CA -0.384 56.009 56.400 -0.012 0.000 0.819 558 E CB 0.849 30.540 29.700 -0.014 0.000 1.081 558 E HN 0.376 nan 8.360 nan 0.000 0.397 559 A N 3.035 125.835 122.820 -0.032 0.000 2.093 559 A HA -0.266 4.054 4.320 0.000 0.000 0.222 559 A C 2.155 179.713 177.584 -0.043 0.000 1.162 559 A CA 2.348 54.355 52.037 -0.049 0.000 0.655 559 A CB -1.051 17.899 19.000 -0.083 0.000 0.805 559 A HN 0.775 nan 8.150 nan 0.000 0.461 560 T N -2.149 112.383 114.554 -0.036 0.000 2.821 560 T HA 0.324 4.674 4.350 0.000 0.000 0.267 560 T C 1.006 175.690 174.700 -0.026 0.000 1.046 560 T CA 0.767 62.848 62.100 -0.031 0.000 1.139 560 T CB -0.608 68.244 68.868 -0.027 0.000 0.871 560 T HN 0.798 nan 8.240 nan 0.000 0.454 561 A N 2.128 124.935 122.820 -0.022 0.000 2.371 561 A HA 0.464 4.784 4.320 0.000 0.000 0.257 561 A C 0.011 177.582 177.584 -0.021 0.000 1.089 561 A CA -0.729 51.296 52.037 -0.020 0.000 0.794 561 A CB 0.173 19.164 19.000 -0.015 0.000 1.029 561 A HN 0.467 nan 8.150 nan 0.000 0.488 562 D N 0.422 120.807 120.400 -0.025 0.000 2.354 562 D HA 0.317 4.958 4.640 0.000 0.000 0.247 562 D C 0.795 177.075 176.300 -0.033 0.000 1.138 562 D CA 0.310 54.291 54.000 -0.031 0.000 0.958 562 D CB 1.481 42.259 40.800 -0.038 0.000 1.144 562 D HN 0.544 nan 8.370 nan 0.000 0.458 563 T N -1.019 113.509 114.554 -0.044 0.000 2.964 563 T HA -0.018 4.332 4.350 0.000 0.000 0.249 563 T C 0.542 175.195 174.700 -0.079 0.000 1.000 563 T CA 0.136 62.205 62.100 -0.051 0.000 0.992 563 T CB -0.021 68.821 68.868 -0.043 0.000 1.087 563 T HN 0.405 nan 8.240 nan 0.000 0.489 564 N N 0.289 118.930 118.700 -0.098 0.000 2.955 564 N HA -0.118 4.622 4.740 0.000 0.000 0.230 564 N C -0.409 174.985 175.510 -0.194 0.000 0.891 564 N CA 0.992 53.965 53.050 -0.127 0.000 1.002 564 N CB -1.453 36.979 38.487 -0.093 0.000 1.063 564 N HN 0.468 nan 8.380 nan 0.000 0.601 565 L N 0.247 121.349 121.223 -0.202 0.000 2.334 565 L HA 0.551 4.891 4.340 0.000 0.000 0.272 565 L C 0.138 176.840 176.870 -0.279 0.000 1.020 565 L CA -0.619 54.041 54.840 -0.299 0.000 0.812 565 L CB 1.767 43.660 42.059 -0.278 0.000 1.264 565 L HN 0.087 nan 8.230 nan 0.000 0.439 566 H N 0.564 119.269 119.070 -0.609 0.000 2.928 566 H HA 0.494 5.051 4.556 0.000 0.000 0.371 566 H C -1.771 173.300 175.328 -0.429 0.000 1.186 566 H CA -0.703 55.050 56.048 -0.493 0.000 1.134 566 H CB 1.641 31.043 29.762 -0.601 0.000 1.824 566 H HN 0.295 nan 8.280 nan 0.000 0.554 567 Y N 3.349 123.336 120.300 -0.520 0.000 2.377 567 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 567 Y C 0.112 175.799 175.900 -0.355 0.000 1.011 567 Y CA -0.667 57.269 58.100 -0.273 0.000 1.093 567 Y CB 1.377 39.783 38.460 -0.090 0.000 1.201 567 Y HN 0.548 nan 8.280 nan 0.000 0.455 568 I N -1.245 119.361 120.570 0.060 0.000 3.102 568 I HA 0.820 4.990 4.170 0.000 0.000 0.310 568 I C -1.267 174.826 176.117 -0.041 0.000 1.246 568 I CA -0.850 60.444 61.300 -0.010 0.000 0.979 568 I CB 2.745 40.735 38.000 -0.017 0.000 1.267 568 I HN 0.387 nan 8.210 nan 0.000 0.451 569 T N 1.152 115.607 114.554 -0.165 0.000 2.903 569 T HA 0.596 4.946 4.350 0.000 0.000 0.299 569 T C -1.527 172.937 174.700 -0.393 0.000 1.093 569 T CA -0.513 61.510 62.100 -0.128 0.000 1.002 569 T CB 1.530 70.463 68.868 0.108 0.000 1.127 569 T HN 0.488 nan 8.240 nan 0.000 0.488 570 Y N 0.922 121.317 120.300 0.158 0.000 2.376 570 Y HA 0.636 5.186 4.550 0.000 0.000 0.340 570 Y C 0.024 176.016 175.900 0.153 0.000 0.965 570 Y CA -0.963 57.228 58.100 0.152 0.000 1.078 570 Y CB 1.873 40.406 38.460 0.120 0.000 1.193 570 Y HN 0.563 nan 8.280 nan 0.000 0.452 571 V N -0.510 119.590 119.914 0.310 0.000 3.114 571 V HA 0.596 4.716 4.120 0.000 0.000 0.308 571 V C -1.106 175.158 176.094 0.284 0.000 1.168 571 V CA -1.186 61.263 62.300 0.248 0.000 1.015 571 V CB 2.145 34.082 31.823 0.190 0.000 1.050 571 V HN 0.785 nan 8.190 nan 0.000 0.433 572 E N 1.229 121.559 120.200 0.217 0.000 2.092 572 E HA 0.557 4.907 4.350 0.000 0.000 0.271 572 E C -1.124 175.600 176.600 0.206 0.000 0.919 572 E CA -0.339 56.191 56.400 0.218 0.000 0.760 572 E CB 1.389 31.176 29.700 0.146 0.000 1.106 572 E HN 0.831 nan 8.360 nan 0.000 0.408 573 E N 3.740 124.113 120.200 0.289 0.000 2.224 573 E HA 0.245 4.595 4.350 0.000 0.000 0.265 573 E C -0.929 175.809 176.600 0.230 0.000 0.878 573 E CA -0.495 56.021 56.400 0.192 0.000 0.759 573 E CB 0.719 30.460 29.700 0.068 0.000 1.164 573 E HN 0.546 nan 8.360 nan 0.000 0.414 574 N N 3.475 122.257 118.700 0.135 0.000 2.727 574 N HA -0.237 4.503 4.740 0.000 0.000 0.249 574 N C 0.492 176.086 175.510 0.141 0.000 1.048 574 N CA 1.196 54.315 53.050 0.115 0.000 0.714 574 N CB -1.196 37.347 38.487 0.093 0.000 0.959 574 N HN 0.958 nan 8.380 nan 0.000 0.544 575 G N -1.808 107.076 108.800 0.140 0.000 2.187 575 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 575 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 575 G C 0.506 175.509 174.900 0.171 0.000 1.000 575 G CA 0.889 46.066 45.100 0.128 0.000 0.718 575 G HN 0.901 nan 8.290 nan 0.000 0.519 576 G N -1.046 107.917 108.800 0.272 0.000 2.441 576 G HA2 0.689 4.650 3.960 0.000 0.000 0.334 576 G HA3 0.689 4.650 3.960 0.000 0.000 0.334 576 G C -0.517 174.508 174.900 0.208 0.000 1.161 576 G CA -1.032 44.262 45.100 0.324 0.000 0.935 576 G HN 0.515 nan 8.290 nan 0.000 0.488 577 I N 0.505 121.016 120.570 -0.098 0.000 2.406 577 I HA 0.449 4.619 4.170 0.000 0.000 0.290 577 I C -1.076 174.901 176.117 -0.233 0.000 0.999 577 I CA -0.468 60.811 61.300 -0.034 0.000 1.124 577 I CB 1.686 39.659 38.000 -0.046 0.000 1.289 577 I HN 0.222 nan 8.210 nan 0.000 0.441 578 F N 3.713 123.779 119.950 0.194 0.000 2.577 578 F HA 0.474 5.001 4.527 0.000 0.000 0.318 578 F C 0.077 175.977 175.800 0.167 0.000 1.065 578 F CA -0.866 57.242 58.000 0.179 0.000 0.929 578 F CB 1.636 40.722 39.000 0.145 0.000 1.237 578 F HN 0.323 nan 8.300 nan 0.000 0.468 579 E N 2.749 123.114 120.200 0.275 0.000 2.158 579 E HA 0.624 4.974 4.350 0.000 0.000 0.271 579 E C -1.813 174.809 176.600 0.038 0.000 0.911 579 E CA -0.535 55.883 56.400 0.029 0.000 0.767 579 E CB 1.085 30.859 29.700 0.124 0.000 1.120 579 E HN 0.634 nan 8.360 nan 0.000 0.405 580 L N 4.226 125.399 121.223 -0.084 0.000 2.319 580 L HA 0.467 4.807 4.340 0.000 0.000 0.281 580 L C -0.596 176.280 176.870 0.010 0.000 1.005 580 L CA -0.824 53.965 54.840 -0.085 0.000 0.828 580 L CB 1.561 43.354 42.059 -0.444 0.000 1.227 580 L HN 0.485 nan 8.230 nan 0.000 0.415 581 D N 1.839 122.377 120.400 0.229 0.000 2.593 581 D HA 0.277 4.917 4.640 0.000 0.000 0.251 581 D C 0.883 177.497 176.300 0.523 0.000 1.140 581 D CA -0.395 53.803 54.000 0.329 0.000 0.855 581 D CB 2.573 43.568 40.800 0.325 0.000 1.267 581 D HN 0.585 nan 8.370 nan 0.000 0.532 582 G N 2.998 112.022 108.800 0.374 0.000 2.470 582 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 582 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 582 G C 1.288 176.299 174.900 0.185 0.000 1.121 582 G CA 0.333 45.500 45.100 0.111 0.000 0.766 582 G HN 0.364 nan 8.290 nan 0.000 0.553 583 R N 0.147 120.807 120.500 0.266 0.000 2.300 583 R HA 0.076 4.416 4.340 0.000 0.000 0.199 583 R C 0.424 176.864 176.300 0.233 0.000 0.920 583 R CA -0.246 55.973 56.100 0.198 0.000 1.046 583 R CB -0.246 30.113 30.300 0.098 0.000 0.984 583 R HN 0.240 nan 8.270 nan 0.000 0.493 584 N N 2.323 121.215 118.700 0.319 0.000 2.448 584 N HA -0.011 4.730 4.740 0.000 0.000 0.250 584 N C 1.153 176.767 175.510 0.173 0.000 1.136 584 N CA 0.020 53.194 53.050 0.208 0.000 0.953 584 N CB 0.589 39.178 38.487 0.170 0.000 1.251 584 N HN 0.050 nan 8.380 nan 0.000 0.502 585 L N 1.974 123.275 121.223 0.131 0.000 2.129 585 L HA -0.195 4.145 4.340 0.000 0.000 0.212 585 L C 1.706 178.517 176.870 -0.098 0.000 1.087 585 L CA 1.276 56.170 54.840 0.091 0.000 0.757 585 L CB -0.820 41.285 42.059 0.077 0.000 0.896 585 L HN 0.490 nan 8.230 nan 0.000 0.434 586 S N -0.802 114.820 115.700 -0.130 0.000 2.555 586 S HA 0.221 4.691 4.470 0.000 0.000 0.230 586 S C 1.198 175.551 174.600 -0.412 0.000 0.978 586 S CA 0.496 58.579 58.200 -0.194 0.000 0.934 586 S CB -0.072 63.066 63.200 -0.103 0.000 0.766 586 S HN 0.694 nan 8.310 nan 0.000 0.533 587 G N 2.093 110.438 108.800 -0.758 0.000 2.587 587 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 587 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 587 G C -3.156 171.215 174.900 -0.882 0.000 1.327 587 G CA -0.706 43.522 45.100 -1.454 0.000 0.898 587 G HN 0.238 nan 8.290 nan 0.000 0.551 588 P HA 0.404 nan 4.420 nan 0.000 0.269 588 P C -0.192 177.129 177.300 0.035 0.000 1.215 588 P CA 0.099 63.106 63.100 -0.156 0.000 0.780 588 P CB 0.557 32.222 31.700 -0.058 0.000 0.898 589 L N 2.712 124.036 121.223 0.168 0.000 2.305 589 L HA 0.333 4.674 4.340 0.000 0.000 0.284 589 L C 0.128 177.135 176.870 0.229 0.000 1.013 589 L CA -1.123 53.818 54.840 0.167 0.000 0.819 589 L CB 0.961 43.091 42.059 0.118 0.000 1.227 589 L HN 0.372 nan 8.230 nan 0.000 0.417 590 Y N 3.558 123.846 120.300 -0.021 0.000 2.335 590 Y HA 0.251 4.802 4.550 0.000 0.000 0.331 590 Y C 0.499 176.263 175.900 -0.228 0.000 1.094 590 Y CA -0.332 57.565 58.100 -0.338 0.000 1.253 590 Y CB 0.988 39.280 38.460 -0.280 0.000 1.203 590 Y HN 0.493 nan 8.280 nan 0.000 0.508 591 L N 5.112 125.970 121.223 -0.608 0.000 2.664 591 L HA 0.429 4.770 4.340 0.000 0.000 0.233 591 L C 0.912 177.356 176.870 -0.710 0.000 1.113 591 L CA 0.488 55.048 54.840 -0.468 0.000 0.896 591 L CB -0.189 41.738 42.059 -0.220 0.000 1.163 591 L HN 0.946 nan 8.230 nan 0.000 0.497 592 G N 0.309 108.263 108.800 -1.411 0.000 2.343 592 G HA2 -0.081 3.880 3.960 0.000 0.000 0.465 592 G HA3 -0.081 3.880 3.960 0.000 0.000 0.465 592 G C -1.155 173.385 174.900 -0.601 0.000 1.282 592 G CA -0.976 43.490 45.100 -1.055 0.000 0.996 592 G HN -0.061 nan 8.290 nan 0.000 0.521 593 K N 0.285 120.560 120.400 -0.208 0.000 2.202 593 K HA 0.545 4.865 4.320 0.000 0.000 0.264 593 K C 0.682 177.259 176.600 -0.039 0.000 1.010 593 K CA -0.041 56.233 56.287 -0.022 0.000 0.940 593 K CB 0.858 33.376 32.500 0.031 0.000 0.983 593 K HN 0.562 nan 8.250 nan 0.000 0.475 594 S N 0.753 116.461 115.700 0.014 0.000 2.624 594 S HA 0.033 4.503 4.470 0.000 0.000 0.263 594 S C -0.216 174.388 174.600 0.007 0.000 1.287 594 S CA -0.711 57.497 58.200 0.014 0.000 0.990 594 S CB 0.607 63.835 63.200 0.047 0.000 0.950 594 S HN 0.602 nan 8.310 nan 0.000 0.561 595 D N 0.233 120.636 120.400 0.005 0.000 2.441 595 D HA 0.396 5.036 4.640 0.000 0.000 0.231 595 D C -2.188 174.120 176.300 0.014 0.000 1.073 595 D CA -2.451 51.550 54.000 0.003 0.000 0.850 595 D CB 1.360 42.156 40.800 -0.007 0.000 1.062 595 D HN -0.003 nan 8.370 nan 0.000 0.524 596 P HA -0.057 nan 4.420 nan 0.000 0.231 596 P C 1.041 178.352 177.300 0.018 0.000 1.158 596 P CA 1.013 64.126 63.100 0.022 0.000 0.763 596 P CB 0.183 31.896 31.700 0.022 0.000 0.805 597 T N -4.183 110.378 114.554 0.012 0.000 3.118 597 T HA 0.174 4.524 4.350 0.000 0.000 0.260 597 T C 0.930 175.637 174.700 0.013 0.000 1.139 597 T CA -0.058 62.047 62.100 0.010 0.000 1.085 597 T CB -0.501 68.369 68.868 0.004 0.000 0.934 597 T HN 0.007 nan 8.240 nan 0.000 0.518 598 A N 2.328 125.158 122.820 0.017 0.000 2.347 598 A HA 0.508 4.828 4.320 0.000 0.000 0.287 598 A C 1.694 179.298 177.584 0.033 0.000 1.199 598 A CA -0.103 51.947 52.037 0.022 0.000 0.851 598 A CB 0.201 19.215 19.000 0.023 0.000 1.118 598 A HN 0.478 nan 8.150 nan 0.000 0.525 599 T N -0.050 114.524 114.554 0.034 0.000 2.788 599 T HA -0.004 4.346 4.350 0.000 0.000 0.268 599 T C 0.471 175.208 174.700 0.062 0.000 1.044 599 T CA 1.561 63.687 62.100 0.044 0.000 1.139 599 T CB -0.564 68.326 68.868 0.038 0.000 0.867 599 T HN 0.814 nan 8.240 nan 0.000 0.454 600 D N -1.103 119.335 120.400 0.062 0.000 2.921 600 D HA 0.346 4.986 4.640 0.000 0.000 0.329 600 D C 0.521 176.864 176.300 0.072 0.000 1.293 600 D CA -0.904 53.144 54.000 0.080 0.000 0.964 600 D CB 0.086 40.951 40.800 0.109 0.000 1.435 600 D HN -0.109 nan 8.370 nan 0.000 0.548 601 L N 0.012 121.288 121.223 0.088 0.000 2.275 601 L HA 0.222 4.562 4.340 0.000 0.000 0.215 601 L C 1.817 178.718 176.870 0.052 0.000 1.119 601 L CA 1.275 56.161 54.840 0.077 0.000 0.790 601 L CB -0.588 41.535 42.059 0.106 0.000 0.919 601 L HN 0.525 nan 8.230 nan 0.000 0.443 602 I N -1.072 119.536 120.570 0.064 0.000 2.546 602 I HA -0.213 3.957 4.170 0.000 0.000 0.255 602 I C 1.234 177.360 176.117 0.015 0.000 1.163 602 I CA 0.859 62.184 61.300 0.043 0.000 1.457 602 I CB -0.181 37.858 38.000 0.065 0.000 1.092 602 I HN 0.269 nan 8.210 nan 0.000 0.434 603 E N 0.864 121.076 120.200 0.019 0.000 2.368 603 E HA 0.038 4.388 4.350 0.000 0.000 0.188 603 E C -0.116 176.481 176.600 -0.004 0.000 1.061 603 E CA -0.103 56.300 56.400 0.005 0.000 0.933 603 E CB 0.274 29.981 29.700 0.012 0.000 1.091 603 E HN 0.313 nan 8.360 nan 0.000 0.458 604 Q N 0.769 120.562 119.800 -0.012 0.000 2.372 604 Q HA 0.107 4.447 4.340 0.000 0.000 0.259 604 Q C 0.512 176.479 176.000 -0.055 0.000 0.993 604 Q CA -0.158 55.630 55.803 -0.026 0.000 0.854 604 Q CB 1.549 30.277 28.738 -0.017 0.000 1.231 604 Q HN 0.168 nan 8.270 nan 0.000 0.462 605 E N 2.023 122.191 120.200 -0.054 0.000 2.097 605 E HA -0.168 4.182 4.350 0.000 0.000 0.196 605 E C 1.538 178.083 176.600 -0.093 0.000 1.000 605 E CA 1.120 57.479 56.400 -0.067 0.000 0.804 605 E CB 0.214 29.879 29.700 -0.058 0.000 0.740 605 E HN 0.581 nan 8.360 nan 0.000 0.454 606 L N 0.161 121.325 121.223 -0.098 0.000 2.191 606 L HA -0.164 4.176 4.340 0.000 0.000 0.212 606 L C 2.438 179.215 176.870 -0.155 0.000 1.103 606 L CA 0.515 55.281 54.840 -0.124 0.000 0.769 606 L CB -0.275 41.703 42.059 -0.134 0.000 0.908 606 L HN -0.001 nan 8.230 nan 0.000 0.438 607 V N -0.495 119.316 119.914 -0.172 0.000 2.331 607 V HA -0.163 3.958 4.120 0.000 0.000 0.242 607 V C 2.535 178.449 176.094 -0.300 0.000 1.034 607 V CA 1.325 63.435 62.300 -0.316 0.000 1.027 607 V CB -0.455 31.189 31.823 -0.300 0.000 0.667 607 V HN 0.368 nan 8.190 nan 0.000 0.457 608 R N -0.206 120.183 120.500 -0.185 0.000 2.103 608 R HA -0.162 4.178 4.340 0.000 0.000 0.242 608 R C 2.229 178.448 176.300 -0.135 0.000 1.142 608 R CA 1.621 57.639 56.100 -0.138 0.000 0.960 608 R CB -0.719 29.526 30.300 -0.092 0.000 0.858 608 R HN 0.378 nan 8.270 nan 0.000 0.439 609 V N 0.874 120.707 119.914 -0.134 0.000 2.307 609 V HA -0.245 3.875 4.120 0.000 0.000 0.245 609 V C 2.424 178.422 176.094 -0.160 0.000 1.045 609 V CA 1.973 64.196 62.300 -0.128 0.000 1.024 609 V CB -0.443 31.311 31.823 -0.115 0.000 0.651 609 V HN 0.239 nan 8.190 nan 0.000 0.449 610 R N 0.013 120.401 120.500 -0.186 0.000 2.096 610 R HA -0.107 4.233 4.340 0.000 0.000 0.235 610 R C 1.984 178.153 176.300 -0.219 0.000 1.127 610 R CA 1.740 57.711 56.100 -0.216 0.000 0.968 610 R CB -0.765 29.451 30.300 -0.140 0.000 0.861 610 R HN 0.335 nan 8.270 nan 0.000 0.440 611 V N 0.709 120.529 119.914 -0.156 0.000 2.270 611 V HA -0.166 3.954 4.120 0.000 0.000 0.245 611 V C 2.339 178.427 176.094 -0.010 0.000 1.043 611 V CA 1.882 64.186 62.300 0.007 0.000 1.014 611 V CB -0.901 30.886 31.823 -0.059 0.000 0.645 611 V HN 0.559 nan 8.190 nan 0.000 0.447 612 A N 0.725 123.493 122.820 -0.087 0.000 1.948 612 A HA -0.268 4.052 4.320 0.000 0.000 0.220 612 A C 2.531 180.055 177.584 -0.100 0.000 1.177 612 A CA 2.534 54.513 52.037 -0.095 0.000 0.636 612 A CB -0.809 18.134 19.000 -0.094 0.000 0.815 612 A HN 0.721 nan 8.150 nan 0.000 0.449 613 S N -1.691 113.920 115.700 -0.147 0.000 2.423 613 S HA -0.150 4.320 4.470 0.000 0.000 0.231 613 S C 1.824 176.360 174.600 -0.107 0.000 1.014 613 S CA 1.209 59.310 58.200 -0.166 0.000 0.965 613 S CB -0.782 62.269 63.200 -0.247 0.000 0.785 613 S HN 0.648 nan 8.310 nan 0.000 0.495 614 Y N 1.435 121.727 120.300 -0.013 0.000 2.184 614 Y HA 0.099 4.649 4.550 0.000 0.000 0.290 614 Y C 2.787 178.749 175.900 0.104 0.000 1.129 614 Y CA 1.192 59.339 58.100 0.079 0.000 1.144 614 Y CB -0.379 38.085 38.460 0.006 0.000 0.995 614 Y HN 0.206 nan 8.280 nan 0.000 0.513 615 M N -0.336 119.261 119.600 -0.005 0.000 2.149 615 M HA -0.233 4.247 4.480 0.000 0.000 0.261 615 M C 2.015 178.242 176.300 -0.122 0.000 1.064 615 M CA 1.654 56.735 55.300 -0.365 0.000 1.102 615 M CB -0.299 32.032 32.600 -0.448 0.000 1.369 615 M HN 0.136 nan 8.290 nan 0.000 0.408 616 E N 1.199 121.371 120.200 -0.046 0.000 2.106 616 E HA -0.141 4.209 4.350 0.000 0.000 0.192 616 E C 1.204 177.823 176.600 0.033 0.000 0.984 616 E CA 1.613 58.002 56.400 -0.018 0.000 0.806 616 E CB -0.363 29.321 29.700 -0.027 0.000 0.750 616 E HN 0.606 nan 8.360 nan 0.000 0.458 617 N N -0.439 118.315 118.700 0.089 0.000 2.396 617 N HA -0.049 4.691 4.740 0.000 0.000 0.180 617 N C 1.427 177.027 175.510 0.150 0.000 1.028 617 N CA 0.760 53.887 53.050 0.128 0.000 0.893 617 N CB 0.009 38.609 38.487 0.190 0.000 0.967 617 N HN 0.201 nan 8.380 nan 0.000 0.440 618 A N 0.660 123.579 122.820 0.165 0.000 2.030 618 A HA 0.076 4.396 4.320 0.000 0.000 0.215 618 A C 1.805 179.440 177.584 0.085 0.000 1.164 618 A CA 0.651 52.800 52.037 0.186 0.000 0.697 618 A CB 0.030 19.213 19.000 0.306 0.000 0.827 618 A HN 0.112 nan 8.150 nan 0.000 0.457 619 N N 0.255 118.972 118.700 0.028 0.000 2.354 619 N HA -0.061 4.679 4.740 0.000 0.000 0.179 619 N C 1.482 177.007 175.510 0.025 0.000 1.021 619 N CA 1.146 54.202 53.050 0.010 0.000 0.887 619 N CB -0.137 38.339 38.487 -0.018 0.000 0.974 619 N HN 0.650 nan 8.380 nan 0.000 0.437 620 E N 0.452 120.674 120.200 0.036 0.000 2.112 620 E HA -0.026 4.324 4.350 0.000 0.000 0.190 620 E C 0.847 177.473 176.600 0.044 0.000 0.979 620 E CA 0.619 57.041 56.400 0.036 0.000 0.814 620 E CB 0.058 29.781 29.700 0.039 0.000 0.762 620 E HN 0.424 nan 8.360 nan 0.000 0.460 621 E N 0.508 120.745 120.200 0.061 0.000 2.489 621 E HA -0.053 4.297 4.350 0.000 0.000 0.193 621 E C -0.399 176.238 176.600 0.062 0.000 1.057 621 E CA -0.036 56.403 56.400 0.065 0.000 0.866 621 E CB 0.321 30.071 29.700 0.084 0.000 0.916 621 E HN 0.093 nan 8.360 nan 0.000 0.500 622 D N 0.091 120.525 120.400 0.057 0.000 3.039 622 D HA -0.155 4.486 4.640 0.000 0.000 0.222 622 D C -0.603 175.738 176.300 0.069 0.000 1.179 622 D CA 0.575 54.607 54.000 0.053 0.000 0.880 622 D CB -1.224 39.600 40.800 0.039 0.000 1.115 622 D HN 0.049 nan 8.370 nan 0.000 0.416 623 V N 0.941 120.914 119.914 0.098 0.000 2.498 623 V HA 0.177 4.297 4.120 0.000 0.000 0.279 623 V C 1.572 177.768 176.094 0.169 0.000 1.048 623 V CA -0.119 62.257 62.300 0.127 0.000 0.967 623 V CB 1.591 33.509 31.823 0.158 0.000 0.988 623 V HN 0.104 nan 8.190 nan 0.000 0.473 624 L N 4.189 125.504 121.223 0.153 0.000 2.857 624 L HA 0.312 4.652 4.340 0.000 0.000 0.249 624 L C 0.619 177.630 176.870 0.236 0.000 1.172 624 L CA -0.088 54.857 54.840 0.175 0.000 0.980 624 L CB 0.079 42.202 42.059 0.106 0.000 1.299 624 L HN 0.594 nan 8.230 nan 0.000 0.535 625 N N 1.399 120.233 118.700 0.222 0.000 2.671 625 N HA 0.213 4.953 4.740 0.000 0.000 0.274 625 N C -1.109 174.436 175.510 0.058 0.000 1.188 625 N CA 0.605 53.722 53.050 0.110 0.000 1.065 625 N CB 0.073 38.560 38.487 0.001 0.000 1.415 625 N HN 0.019 nan 8.380 nan 0.000 0.511 626 F N 0.282 120.266 119.950 0.056 0.000 2.596 626 F HA 0.576 5.103 4.527 0.000 0.000 0.311 626 F C -0.528 175.311 175.800 0.063 0.000 1.116 626 F CA -0.877 57.169 58.000 0.077 0.000 0.957 626 F CB 1.731 40.786 39.000 0.091 0.000 1.250 626 F HN 0.189 nan 8.300 nan 0.000 0.444 627 A N 4.425 127.352 122.820 0.178 0.000 2.549 627 A HA 0.941 5.261 4.320 0.000 0.000 0.297 627 A C -1.472 176.196 177.584 0.141 0.000 1.061 627 A CA -0.647 51.475 52.037 0.142 0.000 0.690 627 A CB 1.903 20.941 19.000 0.063 0.000 1.287 627 A HN 0.726 nan 8.150 nan 0.000 0.402 628 M N 1.407 121.081 119.600 0.124 0.000 2.501 628 M HA 0.585 5.065 4.480 0.000 0.000 0.293 628 M C -1.569 174.746 176.300 0.025 0.000 1.192 628 M CA -0.250 55.110 55.300 0.099 0.000 0.886 628 M CB 2.340 35.020 32.600 0.134 0.000 1.710 628 M HN 0.585 nan 8.290 nan 0.000 0.457 629 L N 0.909 122.104 121.223 -0.046 0.000 2.401 629 L HA 0.907 5.247 4.340 0.000 0.000 0.266 629 L C -0.017 176.763 176.870 -0.149 0.000 0.991 629 L CA -0.809 53.950 54.840 -0.135 0.000 0.818 629 L CB 2.284 44.147 42.059 -0.327 0.000 1.321 629 L HN 0.810 nan 8.230 nan 0.000 0.413 630 G N 1.582 110.076 108.800 -0.510 0.000 2.448 630 G HA2 0.613 4.573 3.960 0.000 0.000 0.324 630 G HA3 0.613 4.573 3.960 0.000 0.000 0.324 630 G C -1.700 172.628 174.900 -0.954 0.000 1.203 630 G CA -0.537 44.148 45.100 -0.690 0.000 0.954 630 G HN 0.382 nan 8.290 nan 0.000 0.480 631 L N 2.453 123.410 121.223 -0.443 0.000 2.255 631 L HA 0.791 5.131 4.340 0.000 0.000 0.289 631 L C 0.446 177.356 176.870 0.067 0.000 1.046 631 L CA 0.057 54.647 54.840 -0.417 0.000 0.816 631 L CB 0.699 42.464 42.059 -0.491 0.000 1.197 631 L HN 0.725 nan 8.230 nan 0.000 0.427 632 G N 4.461 113.501 108.800 0.401 0.000 2.788 632 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 632 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 632 G C -3.218 171.978 174.900 0.493 0.000 1.392 632 G CA -1.056 44.466 45.100 0.703 0.000 0.810 632 G HN 0.401 nan 8.290 nan 0.000 0.508 633 P HA 0.075 nan 4.420 nan 0.000 0.269 633 P C -0.468 176.759 177.300 -0.121 0.000 1.215 633 P CA -0.209 62.633 63.100 -0.430 0.000 0.780 633 P CB 0.967 32.346 31.700 -0.535 0.000 0.898 634 N N 0.000 118.610 118.700 -0.150 0.000 1.763 634 N HA 0.000 4.740 4.740 0.000 0.000 0.220 634 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 634 N CB 0.000 38.501 38.487 0.024 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667