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 1dky_1_B DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVSI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QEL 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.098 176.094 0.006 0.000 1.182 389 V CA 0.000 62.304 62.300 0.006 0.000 1.235 389 V CB 0.000 31.826 31.823 0.005 0.000 1.184 390 L N 0.725 121.951 121.223 0.006 0.000 2.145 390 L HA 0.620 4.960 4.340 -0.000 0.000 0.201 390 L C 0.766 177.640 176.870 0.006 0.000 1.075 390 L CA 2.506 57.349 54.840 0.005 0.000 0.773 390 L CB 0.798 42.859 42.059 0.005 0.000 0.936 390 L HN 0.793 nan 8.230 nan 0.000 0.451 391 L N -0.611 120.616 121.223 0.006 0.000 2.350 391 L HA 0.631 4.971 4.340 -0.000 0.000 0.260 391 L C -0.890 175.985 176.870 0.008 0.000 1.015 391 L CA -0.593 54.251 54.840 0.007 0.000 0.821 391 L CB 1.771 43.833 42.059 0.006 0.000 1.370 391 L HN -0.039 nan 8.230 nan 0.000 0.416 392 L N 0.900 122.128 121.223 0.009 0.000 2.401 392 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 392 L C -1.136 175.741 176.870 0.012 0.000 0.991 392 L CA -1.005 53.841 54.840 0.011 0.000 0.818 392 L CB 2.238 44.305 42.059 0.013 0.000 1.321 392 L HN 0.747 nan 8.230 nan 0.000 0.413 393 D N 2.774 123.182 120.400 0.013 0.000 2.295 393 D HA 0.391 5.030 4.640 -0.000 0.000 0.248 393 D C -0.448 175.863 176.300 0.019 0.000 1.154 393 D CA 0.213 54.222 54.000 0.015 0.000 0.857 393 D CB 2.024 42.833 40.800 0.015 0.000 1.117 393 D HN 0.244 nan 8.370 nan 0.000 0.468 394 V N -1.337 118.589 119.914 0.020 0.000 3.007 394 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 394 V C 0.202 176.312 176.094 0.027 0.000 1.120 394 V CA -1.050 61.265 62.300 0.025 0.000 0.980 394 V CB 1.082 32.919 31.823 0.022 0.000 1.033 394 V HN 0.568 nan 8.190 nan 0.000 0.429 395 T N 2.955 117.530 114.554 0.035 0.000 2.779 395 T HA 0.531 4.880 4.350 -0.000 0.000 0.296 395 T C -0.736 173.981 174.700 0.029 0.000 0.938 395 T CA -1.197 60.925 62.100 0.037 0.000 1.119 395 T CB 0.510 69.410 68.868 0.054 0.000 0.891 395 T HN 0.722 nan 8.240 nan 0.000 0.526 396 P HA 0.017 nan 4.420 nan 0.000 0.218 396 P C -0.070 177.239 177.300 0.015 0.000 1.149 396 P CA 0.712 63.822 63.100 0.017 0.000 0.817 396 P CB 0.448 32.157 31.700 0.014 0.000 0.785 397 L N -1.946 119.289 121.223 0.019 0.000 2.341 397 L HA 0.337 4.677 4.340 -0.000 0.000 0.254 397 L C 0.278 177.161 176.870 0.021 0.000 1.040 397 L CA -1.092 53.757 54.840 0.015 0.000 0.837 397 L CB 2.036 44.102 42.059 0.011 0.000 1.425 397 L HN -0.324 nan 8.230 nan 0.000 0.414 398 S N 1.080 116.786 115.700 0.010 0.000 2.585 398 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 398 S C -0.466 174.141 174.600 0.011 0.000 1.339 398 S CA -0.341 57.862 58.200 0.004 0.000 1.028 398 S CB 0.477 63.666 63.200 -0.019 0.000 0.906 398 S HN 0.247 nan 8.310 nan 0.000 0.528 399 L N 1.569 122.794 121.223 0.005 0.000 2.386 399 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 399 L C 0.480 177.232 176.870 -0.196 0.000 0.993 399 L CA -0.430 54.429 54.840 0.032 0.000 0.819 399 L CB 2.019 44.198 42.059 0.199 0.000 1.294 399 L HN 0.851 nan 8.230 nan 0.000 0.414 400 G N 2.331 111.005 108.800 -0.211 0.000 2.634 400 G HA2 0.647 4.607 3.960 -0.000 0.000 0.309 400 G HA3 0.647 4.607 3.960 -0.000 0.000 0.309 400 G C -1.701 173.094 174.900 -0.175 0.000 1.299 400 G CA -0.588 44.251 45.100 -0.436 0.000 0.798 400 G HN 0.643 nan 8.290 nan 0.000 0.490 401 I N -2.230 118.239 120.570 -0.167 0.000 2.785 401 I HA 0.773 4.942 4.170 -0.000 0.000 0.302 401 I C -0.378 175.662 176.117 -0.128 0.000 1.069 401 I CA -0.979 60.267 61.300 -0.090 0.000 1.045 401 I CB 2.512 40.417 38.000 -0.158 0.000 1.236 401 I HN 0.592 nan 8.210 nan 0.000 0.429 402 E N 3.120 123.246 120.200 -0.123 0.000 2.338 402 E HA 0.406 4.755 4.350 -0.000 0.000 0.272 402 E C -0.603 175.955 176.600 -0.071 0.000 1.029 402 E CA -0.297 56.049 56.400 -0.090 0.000 0.872 402 E CB 1.033 30.677 29.700 -0.092 0.000 1.015 402 E HN 0.834 nan 8.360 nan 0.000 0.417 403 T N 0.848 115.391 114.554 -0.017 0.000 2.773 403 T HA 0.317 4.667 4.350 -0.000 0.000 0.278 403 T C 0.395 175.120 174.700 0.042 0.000 1.011 403 T CA -1.015 61.089 62.100 0.008 0.000 1.014 403 T CB 0.656 69.567 68.868 0.072 0.000 1.293 403 T HN 0.615 nan 8.240 nan 0.000 0.554 404 M N 1.160 120.790 119.600 0.051 0.000 2.261 404 M HA 0.324 4.804 4.480 -0.000 0.000 0.350 404 M C 1.238 177.565 176.300 0.045 0.000 1.343 404 M CA 2.206 57.534 55.300 0.046 0.000 1.003 404 M CB -0.600 32.027 32.600 0.046 0.000 1.848 404 M HN 1.300 nan 8.290 nan 0.000 0.456 405 G N 2.166 110.994 108.800 0.047 0.000 2.253 405 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.209 405 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.209 405 G C 0.758 175.743 174.900 0.142 0.000 0.997 405 G CA 0.156 45.279 45.100 0.038 0.000 0.640 405 G HN 1.837 nan 8.290 nan 0.000 0.496 406 G N -1.383 107.512 108.800 0.158 0.000 2.157 406 G HA2 0.050 4.010 3.960 -0.000 0.000 0.239 406 G HA3 0.050 4.010 3.960 -0.000 0.000 0.239 406 G C 0.870 175.921 174.900 0.251 0.000 0.982 406 G CA 1.066 46.286 45.100 0.200 0.000 0.650 406 G HN 1.730 nan 8.290 nan 0.000 0.527 407 V N 0.493 120.568 119.914 0.268 0.000 3.641 407 V HA 0.812 4.932 4.120 -0.000 0.000 0.286 407 V C 0.788 176.943 176.094 0.102 0.000 1.027 407 V CA 0.256 62.726 62.300 0.283 0.000 1.032 407 V CB 1.728 33.684 31.823 0.222 0.000 1.238 407 V HN 0.486 nan 8.190 nan 0.000 0.439 408 M N 1.336 120.977 119.600 0.069 0.000 2.213 408 M HA 0.383 4.863 4.480 -0.000 0.000 0.286 408 M C -1.140 175.166 176.300 0.010 0.000 1.008 408 M CA -0.345 54.956 55.300 0.001 0.000 0.937 408 M CB 1.788 34.364 32.600 -0.040 0.000 1.600 408 M HN 0.672 nan 8.290 nan 0.000 0.450 409 T N 2.928 117.486 114.554 0.008 0.000 2.744 409 T HA 0.299 4.649 4.350 -0.000 0.000 0.291 409 T C -0.080 174.595 174.700 -0.041 0.000 0.957 409 T CA -0.187 61.936 62.100 0.038 0.000 1.002 409 T CB 0.917 69.900 68.868 0.192 0.000 0.919 409 T HN 0.598 nan 8.240 nan 0.000 0.468 410 T N 4.239 118.758 114.554 -0.059 0.000 2.794 410 T HA 0.233 4.583 4.350 -0.000 0.000 0.296 410 T C 1.016 175.622 174.700 -0.157 0.000 0.949 410 T CA -0.353 61.674 62.100 -0.121 0.000 1.101 410 T CB 0.486 69.305 68.868 -0.083 0.000 0.905 410 T HN 0.326 nan 8.240 nan 0.000 0.516 411 L N 3.937 124.985 121.223 -0.291 0.000 2.425 411 L HA 0.450 4.790 4.340 -0.000 0.000 0.215 411 L C 0.464 177.257 176.870 -0.127 0.000 1.065 411 L CA 0.800 55.485 54.840 -0.258 0.000 0.842 411 L CB 0.358 42.127 42.059 -0.482 0.000 1.033 411 L HN 0.588 nan 8.230 nan 0.000 0.474 412 I N 0.296 120.817 120.570 -0.082 0.000 2.466 412 I HA 0.369 4.539 4.170 -0.000 0.000 0.279 412 I C -0.001 176.128 176.117 0.021 0.000 1.033 412 I CA -0.676 60.692 61.300 0.114 0.000 1.123 412 I CB 1.327 39.471 38.000 0.240 0.000 1.237 412 I HN -0.048 nan 8.210 nan 0.000 0.460 413 A N 5.785 128.593 122.820 -0.020 0.000 2.466 413 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 413 A C 0.353 177.946 177.584 0.015 0.000 1.074 413 A CA -0.167 51.858 52.037 -0.021 0.000 0.774 413 A CB 0.278 19.251 19.000 -0.045 0.000 1.015 413 A HN 0.769 nan 8.150 nan 0.000 0.498 414 K N 1.603 122.007 120.400 0.006 0.000 2.524 414 K HA -0.040 4.280 4.320 -0.000 0.000 0.279 414 K C 0.046 176.657 176.600 0.020 0.000 0.993 414 K CA 0.901 57.196 56.287 0.014 0.000 1.030 414 K CB -0.104 32.399 32.500 0.005 0.000 0.891 414 K HN 0.704 nan 8.250 nan 0.000 0.488 415 N N 1.906 120.621 118.700 0.025 0.000 2.780 415 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 415 N C -1.304 174.227 175.510 0.035 0.000 1.102 415 N CA 1.316 54.382 53.050 0.026 0.000 0.697 415 N CB -1.538 36.960 38.487 0.018 0.000 1.028 415 N HN 0.658 nan 8.380 nan 0.000 0.554 416 T N 0.673 115.257 114.554 0.050 0.000 2.882 416 T HA 0.324 4.673 4.350 -0.000 0.000 0.287 416 T C 0.812 175.545 174.700 0.054 0.000 0.992 416 T CA -0.290 61.851 62.100 0.067 0.000 1.076 416 T CB 1.056 69.994 68.868 0.117 0.000 0.961 416 T HN 0.269 nan 8.240 nan 0.000 0.490 417 T N -0.668 113.914 114.554 0.046 0.000 2.761 417 T HA 0.432 4.781 4.350 -0.000 0.000 0.287 417 T C 0.419 175.138 174.700 0.032 0.000 0.931 417 T CA -0.827 61.293 62.100 0.034 0.000 1.164 417 T CB -0.808 68.077 68.868 0.027 0.000 0.876 417 T HN 0.613 nan 8.240 nan 0.000 0.534 418 I N 3.680 124.268 120.570 0.030 0.000 2.379 418 I HA 0.732 4.902 4.170 -0.000 0.000 0.290 418 I C -2.205 173.924 176.117 0.020 0.000 1.063 418 I CA -1.864 59.452 61.300 0.027 0.000 1.351 418 I CB 0.071 38.090 38.000 0.030 0.000 1.410 418 I HN 0.879 nan 8.210 nan 0.000 0.505 419 P HA 0.111 nan 4.420 nan 0.000 0.528 419 P C -0.718 176.575 177.300 -0.011 0.000 0.783 419 P CA 0.033 63.139 63.100 0.010 0.000 1.534 419 P CB -0.337 31.369 31.700 0.010 0.000 2.563 420 T N -0.396 114.139 114.554 -0.032 0.000 2.883 420 T HA 0.913 5.263 4.350 -0.000 0.000 0.296 420 T C -1.563 173.037 174.700 -0.167 0.000 1.117 420 T CA 0.049 62.075 62.100 -0.122 0.000 1.006 420 T CB 1.228 70.012 68.868 -0.139 0.000 1.191 420 T HN 0.394 nan 8.240 nan 0.000 0.508 421 K N 1.891 122.096 120.400 -0.324 0.000 2.550 421 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 421 K C -1.583 174.825 176.600 -0.320 0.000 0.943 421 K CA -0.705 55.463 56.287 -0.198 0.000 0.806 421 K CB 0.979 33.450 32.500 -0.048 0.000 1.289 421 K HN 0.974 nan 8.250 nan 0.000 0.435 422 H N -0.179 118.971 119.070 0.134 0.000 2.851 422 H HA 0.726 5.282 4.556 -0.000 0.000 0.372 422 H C -0.543 174.872 175.328 0.145 0.000 1.158 422 H CA -0.674 55.437 56.048 0.105 0.000 1.159 422 H CB 2.426 32.230 29.762 0.068 0.000 1.757 422 H HN 0.804 nan 8.280 nan 0.000 0.546 423 S N 2.206 118.054 115.700 0.247 0.000 2.541 423 S HA 0.514 4.983 4.470 -0.000 0.000 0.280 423 S C -0.990 173.697 174.600 0.144 0.000 1.112 423 S CA -0.968 57.360 58.200 0.213 0.000 0.925 423 S CB 2.611 65.912 63.200 0.169 0.000 1.067 423 S HN 0.689 nan 8.310 nan 0.000 0.479 424 Q N 1.421 121.318 119.800 0.161 0.000 2.359 424 Q HA 0.605 4.945 4.340 -0.000 0.000 0.274 424 Q C -1.730 174.254 176.000 -0.027 0.000 1.074 424 Q CA -0.895 54.895 55.803 -0.022 0.000 0.810 424 Q CB 2.312 30.960 28.738 -0.150 0.000 1.342 424 Q HN 0.739 nan 8.270 nan 0.000 0.427 425 V N 4.066 123.879 119.914 -0.169 0.000 2.432 425 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 425 V C -0.510 175.428 176.094 -0.260 0.000 1.043 425 V CA -0.093 62.166 62.300 -0.068 0.000 0.925 425 V CB 0.162 31.967 31.823 -0.031 0.000 0.985 425 V HN 0.582 nan 8.190 nan 0.000 0.466 426 F N 1.948 121.914 119.950 0.027 0.000 2.671 426 F HA 0.812 5.339 4.527 -0.000 0.000 0.373 426 F C 0.745 176.557 175.800 0.020 0.000 1.122 426 F CA -0.408 57.604 58.000 0.019 0.000 1.082 426 F CB 1.887 40.899 39.000 0.019 0.000 1.399 426 F HN 0.529 nan 8.300 nan 0.000 0.509 427 S N -1.547 114.292 115.700 0.232 0.000 2.973 427 S HA 0.636 5.106 4.470 -0.000 0.000 0.317 427 S C -1.047 173.618 174.600 0.108 0.000 1.196 427 S CA -0.335 57.942 58.200 0.129 0.000 0.894 427 S CB 0.908 64.158 63.200 0.084 0.000 1.292 427 S HN 0.733 nan 8.310 nan 0.000 0.614 428 T N -0.326 114.273 114.554 0.074 0.000 2.944 428 T HA 0.798 5.148 4.350 -0.000 0.000 0.284 428 T C 0.803 175.537 174.700 0.055 0.000 1.010 428 T CA -0.129 62.004 62.100 0.056 0.000 1.025 428 T CB 1.297 70.191 68.868 0.042 0.000 1.079 428 T HN 0.807 nan 8.240 nan 0.000 0.516 429 A N -0.128 122.719 122.820 0.045 0.000 1.993 429 A HA 0.601 4.921 4.320 -0.000 0.000 0.207 429 A C 1.234 178.841 177.584 0.038 0.000 1.224 429 A CA 0.678 52.743 52.037 0.046 0.000 0.749 429 A CB -0.798 18.226 19.000 0.041 0.000 0.884 429 A HN 1.130 nan 8.150 nan 0.000 0.467 430 E N 0.517 120.734 120.200 0.029 0.000 2.212 430 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 430 E C -1.513 175.099 176.600 0.019 0.000 0.956 430 E CA -0.687 55.725 56.400 0.021 0.000 0.825 430 E CB 0.268 29.977 29.700 0.016 0.000 1.167 430 E HN 0.359 nan 8.360 nan 0.000 0.400 431 D N 0.847 121.255 120.400 0.013 0.000 2.425 431 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 431 D C 1.146 177.453 176.300 0.011 0.000 1.147 431 D CA 1.891 55.897 54.000 0.011 0.000 0.879 431 D CB 0.415 41.218 40.800 0.005 0.000 1.179 431 D HN 1.040 nan 8.370 nan 0.000 0.456 432 N N 1.445 120.152 118.700 0.013 0.000 2.782 432 N HA -0.292 4.447 4.740 -0.000 0.000 0.251 432 N C 0.357 175.876 175.510 0.014 0.000 1.101 432 N CA 1.100 54.157 53.050 0.012 0.000 0.764 432 N CB -2.124 36.368 38.487 0.009 0.000 1.122 432 N HN 0.629 nan 8.380 nan 0.000 0.561 433 Q N 0.272 120.082 119.800 0.017 0.000 2.271 433 Q HA 0.364 4.704 4.340 -0.000 0.000 0.273 433 Q C 1.519 177.530 176.000 0.018 0.000 1.051 433 Q CA 0.424 56.237 55.803 0.017 0.000 0.901 433 Q CB 0.348 29.098 28.738 0.020 0.000 1.174 433 Q HN 0.870 nan 8.270 nan 0.000 0.385 434 S N 2.257 117.966 115.700 0.016 0.000 2.486 434 S HA 0.349 4.819 4.470 -0.000 0.000 0.220 434 S C 0.317 174.929 174.600 0.019 0.000 1.011 434 S CA 0.074 58.285 58.200 0.017 0.000 0.921 434 S CB 0.628 63.837 63.200 0.015 0.000 0.785 434 S HN 0.585 nan 8.310 nan 0.000 0.517 435 A N 1.097 123.927 122.820 0.016 0.000 2.572 435 A HA 0.748 5.067 4.320 -0.000 0.000 0.295 435 A C -0.839 176.747 177.584 0.004 0.000 1.072 435 A CA -0.672 51.374 52.037 0.015 0.000 0.691 435 A CB 1.606 20.615 19.000 0.014 0.000 1.291 435 A HN 0.881 nan 8.150 nan 0.000 0.404 436 V N -1.170 118.741 119.914 -0.005 0.000 2.735 436 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 436 V C -0.026 176.021 176.094 -0.077 0.000 1.061 436 V CA -0.546 61.733 62.300 -0.035 0.000 0.913 436 V CB 1.544 33.344 31.823 -0.038 0.000 1.005 436 V HN 1.051 nan 8.190 nan 0.000 0.428 437 S N 4.197 119.836 115.700 -0.102 0.000 2.422 437 S HA 0.624 5.093 4.470 -0.000 0.000 0.308 437 S C -0.352 174.104 174.600 -0.241 0.000 1.097 437 S CA -0.643 57.467 58.200 -0.150 0.000 1.099 437 S CB 0.280 63.419 63.200 -0.102 0.000 0.976 437 S HN 0.603 nan 8.310 nan 0.000 0.471 438 I N 5.788 126.075 120.570 -0.471 0.000 2.281 438 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 438 I C 0.622 176.525 176.117 -0.356 0.000 1.085 438 I CA -0.073 60.866 61.300 -0.601 0.000 1.257 438 I CB -0.267 36.916 38.000 -1.363 0.000 1.430 438 I HN 0.741 nan 8.210 nan 0.000 0.489 439 H N 5.817 124.746 119.070 -0.234 0.000 2.761 439 H HA 0.395 4.951 4.556 -0.000 0.000 0.284 439 H C -0.629 174.683 175.328 -0.028 0.000 1.105 439 H CA -0.674 55.309 56.048 -0.108 0.000 1.352 439 H CB 0.956 30.673 29.762 -0.074 0.000 1.423 439 H HN 0.304 nan 8.280 nan 0.000 0.464 440 V N 7.457 127.513 119.914 0.237 0.000 2.555 440 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 440 V C 0.222 176.387 176.094 0.117 0.000 1.044 440 V CA 0.003 62.430 62.300 0.212 0.000 1.026 440 V CB 0.793 32.715 31.823 0.166 0.000 0.981 440 V HN 0.616 nan 8.190 nan 0.000 0.480 441 L N 4.282 125.561 121.223 0.094 0.000 2.424 441 L HA 0.641 4.981 4.340 -0.000 0.000 0.258 441 L C -0.635 176.263 176.870 0.047 0.000 0.995 441 L CA -0.550 54.287 54.840 -0.004 0.000 0.821 441 L CB 2.309 44.285 42.059 -0.138 0.000 1.383 441 L HN 0.664 nan 8.230 nan 0.000 0.410 442 Q N 1.052 120.864 119.800 0.020 0.000 2.304 442 Q HA 0.758 5.097 4.340 -0.000 0.000 0.270 442 Q C -0.911 175.087 176.000 -0.003 0.000 1.035 442 Q CA -0.369 55.450 55.803 0.026 0.000 0.781 442 Q CB 2.588 31.349 28.738 0.040 0.000 1.261 442 Q HN 0.849 nan 8.270 nan 0.000 0.444 443 G N 1.994 110.789 108.800 -0.009 0.000 2.320 443 G HA2 0.078 4.038 3.960 -0.000 0.000 0.297 443 G HA3 0.078 4.038 3.960 -0.000 0.000 0.297 443 G C -0.759 174.128 174.900 -0.023 0.000 1.344 443 G CA -0.497 44.591 45.100 -0.020 0.000 0.851 443 G HN 0.505 nan 8.290 nan 0.000 0.567 444 E N -0.434 119.751 120.200 -0.025 0.000 2.539 444 E HA 0.115 4.465 4.350 -0.000 0.000 0.215 444 E C 0.847 177.432 176.600 -0.026 0.000 0.965 444 E CA -0.240 56.147 56.400 -0.022 0.000 1.019 444 E CB 0.767 30.457 29.700 -0.016 0.000 1.059 444 E HN 0.339 nan 8.360 nan 0.000 0.496 445 R N 0.919 121.394 120.500 -0.041 0.000 2.738 445 R HA 0.241 4.580 4.340 -0.000 0.000 0.275 445 R C 1.498 177.769 176.300 -0.048 0.000 1.121 445 R CA 0.421 56.488 56.100 -0.055 0.000 1.207 445 R CB -0.110 30.137 30.300 -0.088 0.000 1.141 445 R HN 0.051 nan 8.270 nan 0.000 0.571 446 K N 1.167 121.535 120.400 -0.054 0.000 2.242 446 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 446 K C 1.138 177.698 176.600 -0.066 0.000 1.050 446 K CA 0.739 57.041 56.287 0.025 0.000 0.981 446 K CB -0.100 32.509 32.500 0.183 0.000 0.795 446 K HN 0.353 nan 8.250 nan 0.000 0.477 447 R N 0.685 120.967 120.500 -0.363 0.000 2.296 447 R HA 0.352 4.692 4.340 -0.000 0.000 0.323 447 R C 1.345 177.517 176.300 -0.214 0.000 1.067 447 R CA 0.182 55.982 56.100 -0.499 0.000 0.946 447 R CB 1.109 31.022 30.300 -0.644 0.000 0.991 447 R HN 0.438 nan 8.270 nan 0.000 0.448 448 A N 3.594 126.341 122.820 -0.121 0.000 2.032 448 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 448 A C 2.044 179.546 177.584 -0.137 0.000 1.165 448 A CA 2.025 53.988 52.037 -0.124 0.000 0.645 448 A CB -0.290 18.643 19.000 -0.111 0.000 0.807 448 A HN 0.831 nan 8.150 nan 0.000 0.453 449 A N -0.598 122.148 122.820 -0.123 0.000 2.067 449 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 449 A C 1.110 178.638 177.584 -0.093 0.000 1.158 449 A CA 1.374 53.356 52.037 -0.091 0.000 0.661 449 A CB -0.199 18.751 19.000 -0.084 0.000 0.801 449 A HN 0.393 nan 8.150 nan 0.000 0.452 450 D N 0.565 120.890 120.400 -0.124 0.000 2.460 450 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 450 D C -0.415 175.837 176.300 -0.080 0.000 1.170 450 D CA 0.071 54.010 54.000 -0.102 0.000 0.827 450 D CB -0.012 40.712 40.800 -0.127 0.000 0.973 450 D HN 0.295 nan 8.370 nan 0.000 0.496 451 N N 0.248 118.902 118.700 -0.076 0.000 2.629 451 N HA 0.222 4.962 4.740 -0.000 0.000 0.279 451 N C -0.384 175.099 175.510 -0.044 0.000 1.344 451 N CA -0.662 52.351 53.050 -0.061 0.000 0.789 451 N CB 1.354 39.795 38.487 -0.076 0.000 1.508 451 N HN -0.228 nan 8.380 nan 0.000 0.516 452 K N 0.168 120.552 120.400 -0.026 0.000 2.258 452 K HA 0.276 4.595 4.320 -0.000 0.000 0.284 452 K C -0.496 176.105 176.600 0.003 0.000 1.051 452 K CA -0.054 56.231 56.287 -0.004 0.000 0.923 452 K CB 0.404 32.908 32.500 0.007 0.000 1.046 452 K HN 0.386 nan 8.250 nan 0.000 0.474 453 S N 5.127 120.848 115.700 0.034 0.000 2.411 453 S HA 0.252 4.722 4.470 -0.000 0.000 0.294 453 S C 0.860 175.518 174.600 0.096 0.000 1.115 453 S CA -0.624 57.630 58.200 0.090 0.000 1.071 453 S CB -0.004 63.333 63.200 0.229 0.000 0.967 453 S HN 0.680 nan 8.310 nan 0.000 0.488 454 L N 4.636 125.917 121.223 0.097 0.000 2.446 454 L HA 0.368 4.708 4.340 -0.000 0.000 0.219 454 L C 1.312 178.232 176.870 0.083 0.000 1.116 454 L CA 0.309 55.195 54.840 0.076 0.000 0.844 454 L CB -0.403 41.698 42.059 0.070 0.000 0.970 454 L HN 0.830 nan 8.230 nan 0.000 0.457 455 G N -1.201 107.678 108.800 0.133 0.000 2.356 455 G HA2 0.441 4.401 3.960 -0.000 0.000 0.300 455 G HA3 0.441 4.401 3.960 -0.000 0.000 0.300 455 G C -1.784 173.211 174.900 0.158 0.000 1.331 455 G CA -0.045 45.126 45.100 0.118 0.000 0.905 455 G HN 0.081 nan 8.290 nan 0.000 0.587 456 Q N -1.304 118.560 119.800 0.107 0.000 2.353 456 Q HA 0.899 5.239 4.340 -0.000 0.000 0.275 456 Q C -0.972 175.119 176.000 0.151 0.000 1.029 456 Q CA -0.255 55.574 55.803 0.042 0.000 0.848 456 Q CB 1.928 30.558 28.738 -0.179 0.000 1.390 456 Q HN 2.241 nan 8.270 nan 0.000 0.401 457 F N -1.001 118.931 119.950 -0.030 0.000 2.645 457 F HA 0.796 5.323 4.527 -0.000 0.000 0.310 457 F C -0.652 175.136 175.800 -0.021 0.000 1.102 457 F CA -1.377 56.606 58.000 -0.028 0.000 0.952 457 F CB 1.634 40.619 39.000 -0.025 0.000 1.326 457 F HN 0.568 nan 8.300 nan 0.000 0.456 458 N N 1.279 120.100 118.700 0.202 0.000 2.399 458 N HA 0.610 5.350 4.740 -0.000 0.000 0.295 458 N C -1.815 173.796 175.510 0.168 0.000 1.048 458 N CA -0.797 52.306 53.050 0.088 0.000 0.886 458 N CB 2.142 40.659 38.487 0.049 0.000 1.185 458 N HN 0.741 nan 8.380 nan 0.000 0.487 459 L N 2.493 123.777 121.223 0.101 0.000 2.366 459 L HA 0.462 4.801 4.340 -0.000 0.000 0.266 459 L C -1.077 175.831 176.870 0.064 0.000 1.010 459 L CA -0.468 54.443 54.840 0.118 0.000 0.879 459 L CB 0.112 42.250 42.059 0.133 0.000 1.228 459 L HN 0.604 nan 8.230 nan 0.000 0.439 460 D N 2.416 122.850 120.400 0.056 0.000 2.539 460 D HA 0.705 5.345 4.640 -0.000 0.000 0.280 460 D C 0.980 177.301 176.300 0.036 0.000 1.208 460 D CA -0.046 53.977 54.000 0.038 0.000 1.088 460 D CB 0.333 41.151 40.800 0.031 0.000 1.149 460 D HN 0.669 nan 8.370 nan 0.000 0.596 461 G N -1.371 107.446 108.800 0.028 0.000 2.143 461 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 461 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 461 G C 0.021 174.937 174.900 0.027 0.000 0.991 461 G CA 0.064 45.179 45.100 0.026 0.000 0.689 461 G HN 0.494 nan 8.290 nan 0.000 0.522 462 I N 1.520 122.107 120.570 0.028 0.000 2.421 462 I HA 0.091 4.260 4.170 -0.000 0.000 0.291 462 I C 0.372 176.504 176.117 0.024 0.000 1.089 462 I CA -0.746 60.572 61.300 0.029 0.000 1.354 462 I CB 0.231 38.251 38.000 0.032 0.000 1.413 462 I HN 0.026 nan 8.210 nan 0.000 0.513 463 N N 8.574 127.288 118.700 0.023 0.000 2.411 463 N HA 0.090 4.829 4.740 -0.000 0.000 0.261 463 N C -2.202 173.319 175.510 0.019 0.000 1.248 463 N CA -0.940 52.122 53.050 0.019 0.000 0.885 463 N CB 0.062 38.560 38.487 0.018 0.000 1.062 463 N HN 0.302 nan 8.380 nan 0.000 0.471 464 P HA -0.003 nan 4.420 nan 0.000 0.261 464 P C -0.860 176.449 177.300 0.016 0.000 1.158 464 P CA 0.649 63.758 63.100 0.015 0.000 0.758 464 P CB 0.421 32.129 31.700 0.012 0.000 0.763 465 A N 3.263 126.093 122.820 0.017 0.000 2.610 465 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 465 A C -2.778 174.816 177.584 0.018 0.000 1.086 465 A CA -1.111 50.936 52.037 0.017 0.000 0.677 465 A CB 0.292 19.305 19.000 0.021 0.000 1.278 465 A HN 0.451 nan 8.150 nan 0.000 0.414 466 P HA 0.515 nan 4.420 nan 0.000 0.268 466 P C 0.310 177.624 177.300 0.024 0.000 1.204 466 P CA 1.124 64.234 63.100 0.016 0.000 0.768 466 P CB 0.019 31.728 31.700 0.015 0.000 0.842 467 R N 1.967 122.481 120.500 0.024 0.000 2.583 467 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 467 R C 1.757 178.084 176.300 0.046 0.000 0.998 467 R CA 0.820 56.940 56.100 0.034 0.000 1.081 467 R CB -1.360 28.960 30.300 0.033 0.000 0.940 467 R HN 1.898 nan 8.270 nan 0.000 0.413 468 G N 0.344 109.175 108.800 0.050 0.000 2.176 468 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 468 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 468 G C 1.026 175.951 174.900 0.042 0.000 0.979 468 G CA 0.772 45.903 45.100 0.052 0.000 0.641 468 G HN 0.633 nan 8.290 nan 0.000 0.530 469 M N -0.147 119.476 119.600 0.038 0.000 2.615 469 M HA 0.146 4.626 4.480 -0.000 0.000 0.262 469 M C -1.688 174.632 176.300 0.034 0.000 1.198 469 M CA 0.281 55.600 55.300 0.032 0.000 1.165 469 M CB -0.469 32.147 32.600 0.027 0.000 1.310 469 M HN 0.073 nan 8.290 nan 0.000 0.494 470 P HA 0.096 nan 4.420 nan 0.000 0.272 470 P C -1.076 176.255 177.300 0.052 0.000 1.223 470 P CA 0.246 63.371 63.100 0.042 0.000 0.784 470 P CB 0.443 32.169 31.700 0.044 0.000 0.923 471 Q N 1.726 121.557 119.800 0.053 0.000 2.348 471 Q HA 0.517 4.857 4.340 -0.000 0.000 0.265 471 Q C -0.777 175.272 176.000 0.081 0.000 0.998 471 Q CA -0.480 55.360 55.803 0.061 0.000 0.831 471 Q CB 1.434 30.200 28.738 0.046 0.000 1.251 471 Q HN 0.309 nan 8.270 nan 0.000 0.456 472 I N 1.979 122.619 120.570 0.116 0.000 2.466 472 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 472 I C -0.261 175.973 176.117 0.196 0.000 1.026 472 I CA -0.556 60.827 61.300 0.139 0.000 1.078 472 I CB 1.868 39.949 38.000 0.135 0.000 1.249 472 I HN 0.676 nan 8.210 nan 0.000 0.429 473 E N 5.543 125.849 120.200 0.177 0.000 2.151 473 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 473 E C -1.473 175.275 176.600 0.246 0.000 0.936 473 E CA -0.514 56.012 56.400 0.209 0.000 0.777 473 E CB 1.754 31.541 29.700 0.145 0.000 1.108 473 E HN 0.374 nan 8.360 nan 0.000 0.401 474 V N 3.926 124.044 119.914 0.339 0.000 2.435 474 V HA 0.358 4.478 4.120 -0.000 0.000 0.290 474 V C -0.154 176.165 176.094 0.375 0.000 1.030 474 V CA -0.564 61.935 62.300 0.333 0.000 0.881 474 V CB 1.805 33.805 31.823 0.295 0.000 0.983 474 V HN 0.731 nan 8.190 nan 0.000 0.445 475 T N 5.584 120.346 114.554 0.347 0.000 2.833 475 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 475 T C -0.786 174.130 174.700 0.360 0.000 1.015 475 T CA -0.123 62.172 62.100 0.324 0.000 0.963 475 T CB 0.368 69.353 68.868 0.194 0.000 0.955 475 T HN 0.283 nan 8.240 nan 0.000 0.449 476 F N 2.852 122.893 119.950 0.151 0.000 2.410 476 F HA 0.431 4.958 4.527 -0.000 0.000 0.349 476 F C 0.699 176.557 175.800 0.097 0.000 1.117 476 F CA -1.085 56.995 58.000 0.133 0.000 1.104 476 F CB 1.042 40.126 39.000 0.139 0.000 1.122 476 F HN 0.402 nan 8.300 nan 0.000 0.483 477 D N 5.479 125.991 120.400 0.187 0.000 2.620 477 D HA 0.384 5.023 4.640 -0.000 0.000 0.252 477 D C -1.042 175.350 176.300 0.152 0.000 1.207 477 D CA -0.183 53.912 54.000 0.159 0.000 0.884 477 D CB 1.343 42.243 40.800 0.168 0.000 1.262 477 D HN 0.372 nan 8.370 nan 0.000 0.552 478 I N 2.970 123.600 120.570 0.100 0.000 2.382 478 I HA 0.200 4.370 4.170 -0.000 0.000 0.286 478 I C 0.173 176.329 176.117 0.064 0.000 1.002 478 I CA -1.000 60.332 61.300 0.054 0.000 1.135 478 I CB 1.488 39.514 38.000 0.043 0.000 1.288 478 I HN 0.219 nan 8.210 nan 0.000 0.448 479 D N 5.097 125.549 120.400 0.087 0.000 2.433 479 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 479 D C 1.274 177.599 176.300 0.041 0.000 1.226 479 D CA -0.550 53.498 54.000 0.079 0.000 1.015 479 D CB 0.888 41.764 40.800 0.127 0.000 1.091 479 D HN 0.502 nan 8.370 nan 0.000 0.527 480 A N 0.068 122.907 122.820 0.033 0.000 1.986 480 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 480 A C 1.504 179.099 177.584 0.018 0.000 1.171 480 A CA 1.763 53.813 52.037 0.022 0.000 0.640 480 A CB -0.815 18.195 19.000 0.018 0.000 0.811 480 A HN 0.586 nan 8.150 nan 0.000 0.451 481 D N -1.007 119.406 120.400 0.021 0.000 2.351 481 D HA 0.141 4.781 4.640 -0.000 0.000 0.216 481 D C 1.464 177.764 176.300 0.000 0.000 0.968 481 D CA 1.261 55.268 54.000 0.012 0.000 0.899 481 D CB -0.438 40.372 40.800 0.016 0.000 0.907 481 D HN 0.704 nan 8.370 nan 0.000 0.514 482 G N 0.590 109.390 108.800 -0.000 0.000 2.143 482 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 482 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 482 G C 0.246 175.118 174.900 -0.045 0.000 0.991 482 G CA -0.112 44.982 45.100 -0.010 0.000 0.689 482 G HN 0.376 nan 8.290 nan 0.000 0.522 483 I N 0.488 121.011 120.570 -0.080 0.000 2.371 483 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 483 I C 0.546 176.445 176.117 -0.364 0.000 1.028 483 I CA -0.908 60.275 61.300 -0.196 0.000 1.345 483 I CB 1.194 39.075 38.000 -0.199 0.000 1.407 483 I HN 0.090 nan 8.210 nan 0.000 0.501 484 L N 7.809 128.826 121.223 -0.343 0.000 2.292 484 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 484 L C -0.527 176.040 176.870 -0.506 0.000 1.065 484 L CA 0.085 54.730 54.840 -0.324 0.000 0.806 484 L CB 0.273 42.242 42.059 -0.151 0.000 1.175 484 L HN 0.427 nan 8.230 nan 0.000 0.431 485 H N 5.361 124.371 119.070 -0.100 0.000 2.792 485 H HA 0.375 4.931 4.556 -0.000 0.000 0.298 485 H C -1.045 174.172 175.328 -0.184 0.000 1.042 485 H CA -0.559 55.415 56.048 -0.123 0.000 1.300 485 H CB 1.325 31.041 29.762 -0.076 0.000 1.431 485 H HN 0.322 nan 8.280 nan 0.000 0.496 486 V N 3.790 123.601 119.914 -0.171 0.000 2.318 486 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 486 V C 0.518 176.608 176.094 -0.006 0.000 1.030 486 V CA -0.518 61.643 62.300 -0.231 0.000 0.844 486 V CB 0.802 32.423 31.823 -0.337 0.000 1.015 486 V HN 0.770 nan 8.190 nan 0.000 0.460 487 S N 3.917 119.672 115.700 0.091 0.000 2.578 487 S HA 0.949 5.419 4.470 -0.000 0.000 0.301 487 S C -0.399 174.391 174.600 0.317 0.000 1.091 487 S CA -0.437 57.835 58.200 0.121 0.000 1.032 487 S CB 2.337 65.560 63.200 0.039 0.000 1.064 487 S HN 1.166 nan 8.310 nan 0.000 0.508 488 A N 1.515 124.550 122.820 0.358 0.000 2.393 488 A HA 0.812 5.132 4.320 -0.000 0.000 0.306 488 A C -0.702 177.001 177.584 0.197 0.000 1.050 488 A CA -0.803 51.414 52.037 0.301 0.000 0.724 488 A CB 1.430 20.628 19.000 0.330 0.000 1.248 488 A HN 0.863 nan 8.150 nan 0.000 0.424 489 K N 2.231 122.720 120.400 0.150 0.000 2.565 489 K HA 0.183 4.503 4.320 -0.000 0.000 0.249 489 K C -1.487 175.169 176.600 0.094 0.000 0.958 489 K CA -0.570 55.781 56.287 0.107 0.000 0.806 489 K CB 1.425 33.976 32.500 0.085 0.000 1.194 489 K HN 0.791 nan 8.250 nan 0.000 0.434 490 D N 4.091 124.538 120.400 0.079 0.000 2.356 490 D HA -0.018 4.622 4.640 -0.000 0.000 0.272 490 D C 0.748 177.082 176.300 0.057 0.000 1.337 490 D CA 0.505 54.544 54.000 0.066 0.000 0.970 490 D CB 0.947 41.780 40.800 0.055 0.000 1.092 490 D HN 0.707 nan 8.370 nan 0.000 0.516 491 K N 2.329 122.765 120.400 0.060 0.000 2.675 491 K HA -0.127 4.193 4.320 -0.000 0.000 0.194 491 K C 1.256 177.879 176.600 0.038 0.000 1.029 491 K CA 1.566 57.882 56.287 0.049 0.000 0.980 491 K CB -1.166 31.364 32.500 0.050 0.000 0.803 491 K HN 0.728 nan 8.250 nan 0.000 0.493 492 N N -0.763 117.959 118.700 0.036 0.000 3.013 492 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 492 N C 1.995 177.521 175.510 0.027 0.000 0.997 492 N CA 1.058 54.126 53.050 0.029 0.000 1.052 492 N CB -0.267 38.237 38.487 0.028 0.000 1.663 492 N HN 0.655 nan 8.380 nan 0.000 0.641 493 S N -0.875 114.843 115.700 0.029 0.000 2.547 493 S HA 0.338 4.808 4.470 -0.000 0.000 0.235 493 S C 1.979 176.594 174.600 0.026 0.000 0.980 493 S CA 1.497 59.712 58.200 0.026 0.000 0.941 493 S CB -0.603 62.614 63.200 0.028 0.000 0.763 493 S HN 1.968 nan 8.310 nan 0.000 0.532 494 G N 0.343 109.160 108.800 0.030 0.000 2.284 494 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 494 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 494 G C 0.442 175.361 174.900 0.031 0.000 0.997 494 G CA 0.733 45.850 45.100 0.028 0.000 0.621 494 G HN 1.210 nan 8.290 nan 0.000 0.534 495 K N 0.480 120.900 120.400 0.034 0.000 2.455 495 K HA 0.587 4.907 4.320 -0.000 0.000 0.269 495 K C 0.353 176.982 176.600 0.048 0.000 0.972 495 K CA 1.259 57.568 56.287 0.037 0.000 0.938 495 K CB 0.246 32.770 32.500 0.040 0.000 0.931 495 K HN 1.300 nan 8.250 nan 0.000 0.507 496 E N -0.528 119.699 120.200 0.044 0.000 2.397 496 E HA 0.483 4.832 4.350 -0.000 0.000 0.293 496 E C -0.847 175.771 176.600 0.030 0.000 0.930 496 E CA -0.181 56.251 56.400 0.053 0.000 0.793 496 E CB 1.202 30.922 29.700 0.034 0.000 1.259 496 E HN 0.899 nan 8.360 nan 0.000 0.406 497 Q N 2.647 122.478 119.800 0.052 0.000 2.297 497 Q HA 0.706 5.046 4.340 -0.000 0.000 0.269 497 Q C -1.017 174.800 176.000 -0.305 0.000 1.051 497 Q CA -0.620 55.143 55.803 -0.066 0.000 0.869 497 Q CB 1.872 30.647 28.738 0.062 0.000 1.346 497 Q HN 0.516 nan 8.270 nan 0.000 0.457 498 K N -0.089 120.009 120.400 -0.503 0.000 2.508 498 K HA 0.817 5.136 4.320 -0.000 0.000 0.260 498 K C -1.355 174.825 176.600 -0.701 0.000 0.949 498 K CA -0.697 55.239 56.287 -0.585 0.000 0.834 498 K CB 2.650 34.991 32.500 -0.265 0.000 1.365 498 K HN 0.711 nan 8.250 nan 0.000 0.437 499 I N 0.573 120.780 120.570 -0.605 0.000 2.722 499 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 499 I C -1.502 174.508 176.117 -0.178 0.000 1.161 499 I CA -0.324 60.760 61.300 -0.360 0.000 1.032 499 I CB 2.609 40.436 38.000 -0.289 0.000 1.244 499 I HN 0.504 nan 8.210 nan 0.000 0.421 500 T N 7.554 122.044 114.554 -0.108 0.000 2.840 500 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 500 T C -0.576 174.065 174.700 -0.099 0.000 0.991 500 T CA -0.232 61.816 62.100 -0.087 0.000 0.964 500 T CB 1.057 69.924 68.868 -0.001 0.000 0.954 500 T HN 0.281 nan 8.240 nan 0.000 0.438 501 I N 4.237 124.724 120.570 -0.138 0.000 2.362 501 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 501 I C 0.531 176.578 176.117 -0.117 0.000 0.994 501 I CA -0.983 60.258 61.300 -0.098 0.000 1.158 501 I CB 1.426 39.380 38.000 -0.077 0.000 1.315 501 I HN 0.503 nan 8.210 nan 0.000 0.451 502 K N 5.069 125.424 120.400 -0.075 0.000 2.237 502 K HA 0.486 4.806 4.320 -0.000 0.000 0.270 502 K C 0.874 177.444 176.600 -0.049 0.000 1.015 502 K CA -0.437 55.811 56.287 -0.065 0.000 0.949 502 K CB 1.133 33.609 32.500 -0.039 0.000 0.976 502 K HN 0.627 nan 8.250 nan 0.000 0.472 503 A N 1.909 124.702 122.820 -0.045 0.000 2.139 503 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 503 A C 2.000 179.576 177.584 -0.015 0.000 1.159 503 A CA 1.873 53.894 52.037 -0.028 0.000 0.662 503 A CB -0.917 18.071 19.000 -0.021 0.000 0.796 503 A HN 0.885 nan 8.150 nan 0.000 0.463 504 S N -0.832 114.860 115.700 -0.014 0.000 2.561 504 S HA 0.113 4.583 4.470 -0.000 0.000 0.225 504 S C 0.806 175.403 174.600 -0.005 0.000 0.977 504 S CA 0.361 58.557 58.200 -0.008 0.000 0.926 504 S CB -0.266 62.929 63.200 -0.007 0.000 0.769 504 S HN 0.291 nan 8.310 nan 0.000 0.533 505 S N 1.382 117.078 115.700 -0.008 0.000 2.545 505 S HA 0.682 5.151 4.470 -0.000 0.000 0.275 505 S C 0.603 175.205 174.600 0.005 0.000 1.299 505 S CA 0.180 58.379 58.200 -0.002 0.000 1.048 505 S CB 0.855 64.052 63.200 -0.006 0.000 0.938 505 S HN 1.006 nan 8.310 nan 0.000 0.496 506 G N 1.542 110.348 108.800 0.010 0.000 2.331 506 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.402 506 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.402 506 G C -1.484 173.422 174.900 0.010 0.000 1.275 506 G CA -1.188 43.920 45.100 0.014 0.000 1.003 506 G HN 0.646 nan 8.290 nan 0.000 0.500 507 L N 1.725 122.954 121.223 0.009 0.000 2.380 507 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 507 L C 1.181 178.055 176.870 0.005 0.000 1.138 507 L CA -0.944 53.900 54.840 0.006 0.000 0.832 507 L CB 0.731 42.793 42.059 0.004 0.000 1.124 507 L HN 0.846 nan 8.230 nan 0.000 0.454 508 N N 1.851 120.553 118.700 0.004 0.000 2.285 508 N HA -0.027 4.713 4.740 -0.000 0.000 0.262 508 N C 0.550 176.062 175.510 0.003 0.000 1.299 508 N CA -0.231 52.821 53.050 0.003 0.000 0.930 508 N CB 0.279 38.767 38.487 0.002 0.000 1.157 508 N HN 0.534 nan 8.380 nan 0.000 0.532 509 E N -0.875 119.327 120.200 0.003 0.000 2.160 509 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 509 E C 0.643 177.244 176.600 0.002 0.000 0.991 509 E CA 1.317 57.718 56.400 0.003 0.000 0.810 509 E CB -0.081 29.621 29.700 0.003 0.000 0.742 509 E HN 0.553 nan 8.360 nan 0.000 0.466 510 D N 0.933 121.334 120.400 0.001 0.000 2.075 510 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 510 D C 1.819 178.119 176.300 -0.001 0.000 0.985 510 D CA 1.040 55.040 54.000 0.000 0.000 0.834 510 D CB -0.192 40.608 40.800 -0.000 0.000 0.987 510 D HN 0.247 nan 8.370 nan 0.000 0.452 511 E N 0.569 120.769 120.200 -0.001 0.000 2.171 511 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 511 E C 2.348 178.947 176.600 -0.002 0.000 0.997 511 E CA 0.506 56.906 56.400 -0.002 0.000 0.810 511 E CB -0.142 29.557 29.700 -0.001 0.000 0.738 511 E HN 0.369 nan 8.360 nan 0.000 0.467 512 I N 1.056 121.626 120.570 0.000 0.000 2.286 512 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 512 I C 2.418 178.535 176.117 -0.001 0.000 1.115 512 I CA 1.255 62.555 61.300 0.001 0.000 1.392 512 I CB -0.234 37.767 38.000 0.003 0.000 1.065 512 I HN 0.152 nan 8.210 nan 0.000 0.418 513 Q N 0.477 120.276 119.800 -0.001 0.000 2.096 513 Q HA -0.196 4.144 4.340 -0.000 0.000 0.197 513 Q C 2.233 178.231 176.000 -0.004 0.000 0.964 513 Q CA 1.051 56.853 55.803 -0.002 0.000 0.838 513 Q CB -0.095 28.642 28.738 -0.001 0.000 0.906 513 Q HN 0.403 nan 8.270 nan 0.000 0.444 514 K N 0.696 121.094 120.400 -0.004 0.000 2.057 514 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 514 K C 2.142 178.737 176.600 -0.009 0.000 1.049 514 K CA 1.290 57.573 56.287 -0.006 0.000 0.931 514 K CB -0.039 32.457 32.500 -0.007 0.000 0.714 514 K HN 0.051 nan 8.250 nan 0.000 0.440 515 M N 1.072 120.667 119.600 -0.009 0.000 2.065 515 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 515 M C 1.807 178.100 176.300 -0.011 0.000 1.071 515 M CA 1.713 57.006 55.300 -0.012 0.000 1.109 515 M CB -0.510 32.084 32.600 -0.010 0.000 1.313 515 M HN 0.034 nan 8.290 nan 0.000 0.408 516 V N 0.776 120.686 119.914 -0.007 0.000 2.324 516 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 516 V C 2.997 179.087 176.094 -0.007 0.000 1.060 516 V CA 2.780 65.076 62.300 -0.006 0.000 1.042 516 V CB -2.055 29.766 31.823 -0.003 0.000 0.650 516 V HN 0.726 nan 8.190 nan 0.000 0.450 517 R N 0.256 120.752 120.500 -0.007 0.000 2.062 517 R HA -0.211 4.129 4.340 -0.000 0.000 0.231 517 R C 2.012 178.307 176.300 -0.008 0.000 1.136 517 R CA 1.987 58.084 56.100 -0.006 0.000 0.948 517 R CB -1.496 28.800 30.300 -0.005 0.000 0.845 517 R HN 0.636 nan 8.270 nan 0.000 0.430 518 D N 0.531 120.924 120.400 -0.011 0.000 2.149 518 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 518 D C 2.235 178.525 176.300 -0.016 0.000 0.990 518 D CA 1.637 55.629 54.000 -0.015 0.000 0.839 518 D CB -0.435 40.353 40.800 -0.020 0.000 0.948 518 D HN 0.542 nan 8.370 nan 0.000 0.460 519 A N 1.459 124.270 122.820 -0.016 0.000 1.873 519 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 519 A C 2.112 179.690 177.584 -0.009 0.000 1.193 519 A CA 1.953 53.981 52.037 -0.015 0.000 0.629 519 A CB -0.649 18.343 19.000 -0.012 0.000 0.826 519 A HN 0.281 nan 8.150 nan 0.000 0.447 520 E N -0.200 119.995 120.200 -0.007 0.000 2.107 520 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 520 E C 2.251 178.849 176.600 -0.004 0.000 0.982 520 E CA 0.837 57.235 56.400 -0.004 0.000 0.809 520 E CB -0.335 29.363 29.700 -0.004 0.000 0.756 520 E HN 0.599 nan 8.360 nan 0.000 0.459 521 A N 1.894 124.711 122.820 -0.005 0.000 1.933 521 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 521 A C 1.801 179.383 177.584 -0.004 0.000 1.175 521 A CA 1.434 53.468 52.037 -0.005 0.000 0.628 521 A CB -0.272 18.724 19.000 -0.007 0.000 0.814 521 A HN 0.145 nan 8.150 nan 0.000 0.444 522 N N -0.528 118.169 118.700 -0.006 0.000 2.254 522 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 522 N C 1.682 177.193 175.510 0.001 0.000 1.107 522 N CA 0.791 53.838 53.050 -0.005 0.000 0.869 522 N CB -0.065 38.413 38.487 -0.015 0.000 0.983 522 N HN 0.415 nan 8.380 nan 0.000 0.487 523 A N 1.639 124.460 122.820 0.001 0.000 1.997 523 A HA -0.374 3.946 4.320 -0.000 0.000 0.226 523 A C 2.295 179.888 177.584 0.015 0.000 1.327 523 A CA 2.965 55.006 52.037 0.007 0.000 0.693 523 A CB -1.031 17.972 19.000 0.004 0.000 0.832 523 A HN 0.516 nan 8.150 nan 0.000 0.497 524 E N -1.261 118.948 120.200 0.014 0.000 2.051 524 E HA 0.213 4.563 4.350 -0.000 0.000 0.189 524 E C 2.411 179.029 176.600 0.030 0.000 0.979 524 E CA 1.788 58.199 56.400 0.019 0.000 0.803 524 E CB -1.231 28.477 29.700 0.014 0.000 0.761 524 E HN 1.326 nan 8.360 nan 0.000 0.451 525 A N 1.291 124.127 122.820 0.027 0.000 1.978 525 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 525 A C 2.035 179.658 177.584 0.064 0.000 1.170 525 A CA 1.928 53.988 52.037 0.038 0.000 0.636 525 A CB -0.391 18.621 19.000 0.021 0.000 0.810 525 A HN 0.427 nan 8.150 nan 0.000 0.448 526 D N -0.707 119.724 120.400 0.051 0.000 2.149 526 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 526 D C 2.547 178.921 176.300 0.124 0.000 0.972 526 D CA 1.727 55.773 54.000 0.077 0.000 0.835 526 D CB -0.300 40.521 40.800 0.035 0.000 0.966 526 D HN 0.474 nan 8.370 nan 0.000 0.476 527 R N 1.518 122.063 120.500 0.075 0.000 2.120 527 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 527 R C 2.087 178.424 176.300 0.062 0.000 1.123 527 R CA 1.467 57.603 56.100 0.059 0.000 0.975 527 R CB -1.065 29.254 30.300 0.032 0.000 0.866 527 R HN 0.248 nan 8.270 nan 0.000 0.446 528 K N -1.097 119.348 120.400 0.075 0.000 2.097 528 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 528 K C 1.962 178.612 176.600 0.084 0.000 1.050 528 K CA 1.447 57.773 56.287 0.065 0.000 0.938 528 K CB -0.284 32.258 32.500 0.069 0.000 0.718 528 K HN 0.412 nan 8.250 nan 0.000 0.442 529 F N 2.565 122.512 119.950 -0.005 0.000 2.113 529 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 529 F C 2.675 178.472 175.800 -0.005 0.000 1.103 529 F CA 2.129 60.126 58.000 -0.005 0.000 1.248 529 F CB -0.593 38.403 39.000 -0.006 0.000 0.999 529 F HN 0.143 nan 8.300 nan 0.000 0.475 530 E N 1.189 121.417 120.200 0.046 0.000 2.023 530 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 530 E C 1.853 178.381 176.600 -0.121 0.000 1.003 530 E CA 1.834 58.207 56.400 -0.045 0.000 0.809 530 E CB -1.529 28.190 29.700 0.032 0.000 0.755 530 E HN 0.770 nan 8.360 nan 0.000 0.449 531 E N 0.188 120.346 120.200 -0.070 0.000 2.160 531 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 531 E C 2.264 178.798 176.600 -0.110 0.000 0.991 531 E CA 1.444 57.801 56.400 -0.072 0.000 0.810 531 E CB -0.403 29.273 29.700 -0.039 0.000 0.742 531 E HN 0.439 nan 8.360 nan 0.000 0.466 532 L N 1.229 122.358 121.223 -0.156 0.000 1.976 532 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 532 L C 2.440 179.163 176.870 -0.245 0.000 1.071 532 L CA 1.436 56.166 54.840 -0.183 0.000 0.746 532 L CB -0.519 41.423 42.059 -0.195 0.000 0.890 532 L HN 0.047 nan 8.230 nan 0.000 0.432 533 V N -0.197 119.464 119.914 -0.421 0.000 2.490 533 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 533 V C 2.653 178.632 176.094 -0.192 0.000 1.061 533 V CA 2.007 64.087 62.300 -0.366 0.000 1.064 533 V CB -0.484 31.011 31.823 -0.547 0.000 0.670 533 V HN 0.684 nan 8.190 nan 0.000 0.461 534 Q N -0.696 119.008 119.800 -0.159 0.000 2.061 534 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 534 Q C 2.303 178.256 176.000 -0.077 0.000 0.984 534 Q CA 2.391 58.136 55.803 -0.097 0.000 0.846 534 Q CB -0.210 28.480 28.738 -0.079 0.000 0.902 534 Q HN 0.589 nan 8.270 nan 0.000 0.421 535 T N 0.378 114.885 114.554 -0.079 0.000 2.746 535 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 535 T C 1.693 176.364 174.700 -0.048 0.000 1.039 535 T CA 1.358 63.426 62.100 -0.055 0.000 1.142 535 T CB -0.205 68.632 68.868 -0.052 0.000 0.866 535 T HN 0.300 nan 8.240 nan 0.000 0.444 536 R N 0.935 121.393 120.500 -0.070 0.000 2.083 536 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 536 R C 2.071 178.353 176.300 -0.031 0.000 1.137 536 R CA 1.820 57.887 56.100 -0.054 0.000 0.951 536 R CB -0.277 29.973 30.300 -0.083 0.000 0.851 536 R HN 0.271 nan 8.270 nan 0.000 0.434 537 N N 0.676 119.352 118.700 -0.040 0.000 2.223 537 N HA -0.190 4.549 4.740 -0.000 0.000 0.185 537 N C 1.587 177.107 175.510 0.017 0.000 1.016 537 N CA 1.087 54.131 53.050 -0.011 0.000 0.863 537 N CB -0.215 38.258 38.487 -0.023 0.000 0.983 537 N HN 0.416 nan 8.380 nan 0.000 0.429 538 Q N -0.252 119.548 119.800 0.000 0.000 2.297 538 Q HA 0.021 4.360 4.340 -0.000 0.000 0.204 538 Q C 1.692 177.727 176.000 0.059 0.000 0.962 538 Q CA 1.010 56.827 55.803 0.025 0.000 0.879 538 Q CB -0.065 28.667 28.738 -0.010 0.000 0.947 538 Q HN 0.386 nan 8.270 nan 0.000 0.462 539 G N 0.310 109.127 108.800 0.029 0.000 2.464 539 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 539 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 539 G C 1.092 176.011 174.900 0.031 0.000 1.138 539 G CA 0.573 45.688 45.100 0.024 0.000 0.793 539 G HN 0.355 nan 8.290 nan 0.000 0.539 540 D N 0.351 120.775 120.400 0.040 0.000 2.084 540 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 540 D C 1.969 178.301 176.300 0.052 0.000 0.985 540 D CA 0.971 54.993 54.000 0.037 0.000 0.826 540 D CB -0.090 40.734 40.800 0.041 0.000 0.978 540 D HN 0.364 nan 8.370 nan 0.000 0.456 541 H N -0.002 119.063 119.070 -0.008 0.000 2.426 541 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 541 H C 2.082 177.406 175.328 -0.006 0.000 1.107 541 H CA 1.464 57.508 56.048 -0.006 0.000 1.298 541 H CB -0.207 29.550 29.762 -0.008 0.000 1.377 541 H HN 0.127 nan 8.280 nan 0.000 0.519 542 L N -0.492 120.753 121.223 0.037 0.000 2.068 542 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 542 L C 2.912 179.751 176.870 -0.052 0.000 1.076 542 L CA 1.536 56.367 54.840 -0.014 0.000 0.753 542 L CB -0.963 41.111 42.059 0.025 0.000 0.910 542 L HN 0.405 nan 8.230 nan 0.000 0.439 543 L N -1.124 120.081 121.223 -0.030 0.000 2.013 543 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 543 L C 2.769 179.607 176.870 -0.053 0.000 1.073 543 L CA 3.102 57.923 54.840 -0.031 0.000 0.753 543 L CB -2.730 39.320 42.059 -0.016 0.000 0.890 543 L HN 0.682 nan 8.230 nan 0.000 0.432 544 H N -2.181 116.840 119.070 -0.082 0.000 2.307 544 H HA -0.038 4.518 4.556 -0.000 0.000 0.303 544 H C 2.753 178.003 175.328 -0.129 0.000 1.073 544 H CA 1.901 57.891 56.048 -0.097 0.000 1.338 544 H CB -0.989 28.711 29.762 -0.104 0.000 1.389 544 H HN 0.603 nan 8.280 nan 0.000 0.503 545 S N -0.105 115.466 115.700 -0.215 0.000 2.378 545 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 545 S C 2.365 176.906 174.600 -0.098 0.000 1.052 545 S CA 2.049 60.132 58.200 -0.195 0.000 1.084 545 S CB -0.559 62.505 63.200 -0.227 0.000 0.950 545 S HN 0.795 nan 8.310 nan 0.000 0.440 546 T N 1.379 115.887 114.554 -0.076 0.000 2.643 546 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 546 T C 1.955 176.632 174.700 -0.039 0.000 1.045 546 T CA 1.293 63.367 62.100 -0.045 0.000 1.155 546 T CB -0.245 68.604 68.868 -0.033 0.000 0.863 546 T HN 0.277 nan 8.240 nan 0.000 0.420 547 R N 1.012 121.488 120.500 -0.040 0.000 2.112 547 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 547 R C 2.922 179.204 176.300 -0.030 0.000 1.137 547 R CA 2.375 58.457 56.100 -0.031 0.000 0.944 547 R CB -0.403 29.879 30.300 -0.030 0.000 0.857 547 R HN 0.430 nan 8.270 nan 0.000 0.435 548 K N -0.197 120.181 120.400 -0.038 0.000 2.057 548 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 548 K C 2.250 178.834 176.600 -0.027 0.000 1.050 548 K CA 1.878 58.146 56.287 -0.032 0.000 0.935 548 K CB -1.665 30.812 32.500 -0.038 0.000 0.715 548 K HN 0.537 nan 8.250 nan 0.000 0.439 549 Q N 0.278 120.059 119.800 -0.031 0.000 2.308 549 Q HA 0.089 4.429 4.340 -0.000 0.000 0.209 549 Q C 2.635 178.625 176.000 -0.017 0.000 0.985 549 Q CA 2.514 58.303 55.803 -0.023 0.000 0.881 549 Q CB -1.609 27.114 28.738 -0.024 0.000 0.917 549 Q HN 1.098 nan 8.270 nan 0.000 0.443 550 V N 0.689 120.593 119.914 -0.017 0.000 2.295 550 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 550 V C 2.256 178.343 176.094 -0.011 0.000 1.049 550 V CA 2.540 64.832 62.300 -0.013 0.000 1.024 550 V CB -0.615 31.201 31.823 -0.013 0.000 0.648 550 V HN 0.693 nan 8.190 nan 0.000 0.447 551 E N 0.827 121.020 120.200 -0.011 0.000 2.058 551 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 551 E C 2.179 178.774 176.600 -0.008 0.000 0.997 551 E CA 1.494 57.888 56.400 -0.009 0.000 0.801 551 E CB -0.314 29.380 29.700 -0.010 0.000 0.746 551 E HN 0.829 nan 8.360 nan 0.000 0.450 552 E N 1.001 121.195 120.200 -0.009 0.000 2.448 552 E HA -0.029 4.321 4.350 -0.000 0.000 0.203 552 E C 1.010 177.607 176.600 -0.006 0.000 1.046 552 E CA 1.278 57.674 56.400 -0.007 0.000 0.871 552 E CB -0.398 29.297 29.700 -0.009 0.000 0.790 552 E HN 0.323 nan 8.360 nan 0.000 0.545 553 A N -1.454 121.362 122.820 -0.006 0.000 3.306 553 A HA 0.597 4.917 4.320 -0.000 0.000 0.236 553 A C 1.431 179.012 177.584 -0.005 0.000 1.182 553 A CA 0.458 52.492 52.037 -0.005 0.000 1.024 553 A CB -0.091 18.906 19.000 -0.005 0.000 1.384 553 A HN 0.564 nan 8.150 nan 0.000 0.751 554 G N 0.607 109.404 108.800 -0.005 0.000 2.575 554 G HA2 0.028 3.988 3.960 -0.000 0.000 0.215 554 G HA3 0.028 3.988 3.960 -0.000 0.000 0.215 554 G C 1.151 176.049 174.900 -0.004 0.000 1.262 554 G CA 1.883 46.980 45.100 -0.005 0.000 0.807 554 G HN 0.810 nan 8.290 nan 0.000 0.567 555 D N 0.677 121.075 120.400 -0.003 0.000 2.264 555 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 555 D C 2.282 178.580 176.300 -0.003 0.000 0.966 555 D CA 1.520 55.519 54.000 -0.003 0.000 0.864 555 D CB -0.455 40.344 40.800 -0.002 0.000 0.933 555 D HN 0.464 nan 8.370 nan 0.000 0.499 556 K N -1.311 119.087 120.400 -0.003 0.000 2.280 556 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 556 K C 0.262 176.860 176.600 -0.003 0.000 1.047 556 K CA 0.002 56.288 56.287 -0.003 0.000 0.942 556 K CB 0.042 32.540 32.500 -0.003 0.000 0.739 556 K HN 0.303 nan 8.250 nan 0.000 0.457 557 L N 2.425 123.646 121.223 -0.003 0.000 2.270 557 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 557 L C -2.554 174.314 176.870 -0.003 0.000 1.059 557 L CA -2.577 52.261 54.840 -0.004 0.000 0.839 557 L CB 0.747 42.803 42.059 -0.004 0.000 1.221 557 L HN -0.179 nan 8.230 nan 0.000 0.431 558 P HA 0.101 nan 4.420 nan 0.000 0.263 558 P C 0.542 177.840 177.300 -0.002 0.000 1.195 558 P CA 0.256 63.355 63.100 -0.002 0.000 0.762 558 P CB 0.750 32.449 31.700 -0.002 0.000 0.799 559 A N 5.246 128.064 122.820 -0.002 0.000 2.467 559 A HA -0.292 4.028 4.320 -0.000 0.000 0.251 559 A C 1.084 178.666 177.584 -0.002 0.000 2.121 559 A CA 2.362 54.398 52.037 -0.002 0.000 1.025 559 A CB -1.947 17.052 19.000 -0.002 0.000 0.632 559 A HN 0.714 nan 8.150 nan 0.000 0.490 560 D N -0.508 119.891 120.400 -0.002 0.000 2.736 560 D HA 0.202 4.842 4.640 -0.000 0.000 0.228 560 D C -0.046 176.253 176.300 -0.002 0.000 1.077 560 D CA 1.067 55.066 54.000 -0.002 0.000 1.096 560 D CB 0.256 41.055 40.800 -0.002 0.000 1.138 560 D HN 0.544 nan 8.370 nan 0.000 0.461 561 D N -0.065 120.334 120.400 -0.003 0.000 2.300 561 D HA -0.073 4.567 4.640 -0.000 0.000 0.166 561 D C 1.459 177.757 176.300 -0.004 0.000 1.455 561 D CA -0.296 53.702 54.000 -0.003 0.000 1.341 561 D CB 0.046 40.845 40.800 -0.003 0.000 2.309 561 D HN -0.011 nan 8.370 nan 0.000 0.293 562 K N 0.389 120.786 120.400 -0.004 0.000 2.147 562 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 562 K C 1.102 177.699 176.600 -0.004 0.000 1.049 562 K CA 1.675 57.959 56.287 -0.004 0.000 0.936 562 K CB 0.061 32.559 32.500 -0.004 0.000 0.722 562 K HN 0.200 nan 8.250 nan 0.000 0.446 563 T N 0.051 114.603 114.554 -0.004 0.000 2.937 563 T HA 0.041 4.391 4.350 -0.000 0.000 0.260 563 T C 1.868 176.566 174.700 -0.003 0.000 1.051 563 T CA 0.827 62.925 62.100 -0.003 0.000 1.141 563 T CB -0.027 68.839 68.868 -0.003 0.000 0.879 563 T HN 0.250 nan 8.240 nan 0.000 0.459 564 A N 0.973 123.791 122.820 -0.003 0.000 2.019 564 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 564 A C 2.161 179.743 177.584 -0.004 0.000 1.164 564 A CA 0.924 52.959 52.037 -0.003 0.000 0.644 564 A CB -0.707 18.291 19.000 -0.003 0.000 0.805 564 A HN 0.504 nan 8.150 nan 0.000 0.449 565 I N -0.958 119.609 120.570 -0.004 0.000 2.272 565 I HA -0.164 4.006 4.170 -0.000 0.000 0.235 565 I C 2.328 178.441 176.117 -0.006 0.000 1.071 565 I CA 1.101 62.398 61.300 -0.006 0.000 1.374 565 I CB -0.544 37.452 38.000 -0.007 0.000 1.121 565 I HN 0.314 nan 8.210 nan 0.000 0.420 566 E N 0.940 121.137 120.200 -0.006 0.000 2.236 566 E HA -0.280 4.069 4.350 -0.000 0.000 0.205 566 E C 2.167 178.764 176.600 -0.005 0.000 1.028 566 E CA 1.936 58.333 56.400 -0.006 0.000 0.827 566 E CB -0.182 29.515 29.700 -0.005 0.000 0.735 566 E HN 0.589 nan 8.360 nan 0.000 0.470 567 S N 0.853 116.550 115.700 -0.004 0.000 2.335 567 S HA -0.079 4.391 4.470 -0.000 0.000 0.217 567 S C 2.310 176.908 174.600 -0.003 0.000 1.032 567 S CA 0.766 58.964 58.200 -0.003 0.000 0.985 567 S CB -0.386 62.813 63.200 -0.002 0.000 0.896 567 S HN 0.326 nan 8.310 nan 0.000 0.445 568 A N 2.125 124.943 122.820 -0.003 0.000 1.902 568 A HA 0.111 4.430 4.320 -0.000 0.000 0.217 568 A C 2.336 179.917 177.584 -0.004 0.000 1.181 568 A CA 1.383 53.418 52.037 -0.003 0.000 0.623 568 A CB -1.048 17.950 19.000 -0.003 0.000 0.818 568 A HN 0.503 nan 8.150 nan 0.000 0.443 569 L N -0.727 120.493 121.223 -0.005 0.000 2.043 569 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 569 L C 3.183 180.050 176.870 -0.005 0.000 1.075 569 L CA 1.895 56.731 54.840 -0.007 0.000 0.752 569 L CB -1.148 40.906 42.059 -0.009 0.000 0.891 569 L HN 0.625 nan 8.230 nan 0.000 0.432 570 T N -0.867 113.685 114.554 -0.004 0.000 2.708 570 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 570 T C 1.969 176.668 174.700 -0.001 0.000 1.037 570 T CA 1.935 64.034 62.100 -0.003 0.000 1.146 570 T CB -0.410 68.457 68.868 -0.002 0.000 0.865 570 T HN 0.346 nan 8.240 nan 0.000 0.435 571 A N 0.750 123.569 122.820 -0.002 0.000 1.865 571 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 571 A C 2.472 180.056 177.584 -0.001 0.000 1.191 571 A CA 2.015 54.051 52.037 -0.001 0.000 0.623 571 A CB -0.853 18.146 19.000 -0.001 0.000 0.826 571 A HN 0.580 nan 8.150 nan 0.000 0.444 572 L N 0.936 122.158 121.223 -0.002 0.000 1.989 572 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 572 L C 2.565 179.435 176.870 -0.001 0.000 1.071 572 L CA 3.011 57.850 54.840 -0.001 0.000 0.749 572 L CB -1.012 41.046 42.059 -0.002 0.000 0.890 572 L HN 0.710 nan 8.230 nan 0.000 0.431 573 E N -1.483 118.717 120.200 -0.001 0.000 2.097 573 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 573 E C 1.915 178.517 176.600 0.002 0.000 1.000 573 E CA 2.108 58.508 56.400 0.000 0.000 0.804 573 E CB -1.140 28.560 29.700 -0.000 0.000 0.740 573 E HN 0.657 nan 8.360 nan 0.000 0.454 574 T N 0.742 115.297 114.554 0.002 0.000 2.746 574 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 574 T C 2.145 176.847 174.700 0.004 0.000 1.039 574 T CA 2.442 64.544 62.100 0.004 0.000 1.142 574 T CB -0.635 68.234 68.868 0.003 0.000 0.866 574 T HN 0.339 nan 8.240 nan 0.000 0.444 575 A N 0.755 123.576 122.820 0.002 0.000 1.940 575 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 575 A C 2.480 180.065 177.584 0.000 0.000 1.176 575 A CA 1.427 53.465 52.037 0.001 0.000 0.631 575 A CB -0.671 18.329 19.000 -0.001 0.000 0.814 575 A HN 0.569 nan 8.150 nan 0.000 0.446 576 L N -0.628 120.595 121.223 -0.000 0.000 2.083 576 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 576 L C 3.161 180.033 176.870 0.003 0.000 1.083 576 L CA 1.731 56.570 54.840 -0.002 0.000 0.752 576 L CB -0.576 41.482 42.059 -0.000 0.000 0.899 576 L HN 0.521 nan 8.230 nan 0.000 0.433 577 K N 0.667 121.072 120.400 0.007 0.000 2.211 577 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 577 K C 1.301 177.912 176.600 0.017 0.000 1.050 577 K CA 1.108 57.403 56.287 0.014 0.000 0.945 577 K CB -1.370 31.137 32.500 0.013 0.000 0.732 577 K HN 0.479 nan 8.250 nan 0.000 0.451 578 G N -1.242 107.565 108.800 0.012 0.000 2.516 578 G HA2 0.404 4.363 3.960 -0.000 0.000 0.276 578 G HA3 0.404 4.363 3.960 -0.000 0.000 0.276 578 G C 0.651 175.561 174.900 0.017 0.000 1.390 578 G CA 0.657 45.766 45.100 0.015 0.000 1.050 578 G HN 0.692 nan 8.290 nan 0.000 0.519 579 E N -1.014 119.197 120.200 0.018 0.000 2.945 579 E HA 0.246 4.596 4.350 -0.000 0.000 0.196 579 E C -0.169 176.438 176.600 0.011 0.000 0.965 579 E CA -0.155 56.257 56.400 0.020 0.000 1.270 579 E CB 0.385 30.116 29.700 0.051 0.000 1.045 579 E HN 0.408 nan 8.360 nan 0.000 0.474 580 D N 0.562 120.964 120.400 0.004 0.000 2.396 580 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 580 D C 1.083 177.378 176.300 -0.007 0.000 1.121 580 D CA -0.307 53.694 54.000 0.002 0.000 0.853 580 D CB 1.446 42.248 40.800 0.003 0.000 1.043 580 D HN 0.268 nan 8.370 nan 0.000 0.500 581 K N 3.179 123.571 120.400 -0.012 0.000 2.032 581 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 581 K C 1.689 178.281 176.600 -0.013 0.000 1.048 581 K CA 1.486 57.761 56.287 -0.020 0.000 0.927 581 K CB 0.015 32.500 32.500 -0.024 0.000 0.712 581 K HN 0.392 nan 8.250 nan 0.000 0.441 582 A N 0.926 123.742 122.820 -0.008 0.000 1.908 582 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 582 A C 2.333 179.914 177.584 -0.005 0.000 1.181 582 A CA 2.112 54.146 52.037 -0.006 0.000 0.627 582 A CB -0.893 18.105 19.000 -0.003 0.000 0.818 582 A HN 0.535 nan 8.150 nan 0.000 0.445 583 A N -0.314 122.504 122.820 -0.004 0.000 1.897 583 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 583 A C 2.116 179.698 177.584 -0.004 0.000 1.181 583 A CA 1.326 53.361 52.037 -0.003 0.000 0.620 583 A CB -0.540 18.459 19.000 -0.001 0.000 0.821 583 A HN 0.485 nan 8.150 nan 0.000 0.443 584 I N -0.215 120.351 120.570 -0.007 0.000 2.179 584 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 584 I C 2.338 178.450 176.117 -0.007 0.000 1.088 584 I CA 1.689 62.984 61.300 -0.008 0.000 1.357 584 I CB -0.481 37.510 38.000 -0.015 0.000 1.051 584 I HN 0.400 nan 8.210 nan 0.000 0.409 585 E N 0.822 121.016 120.200 -0.009 0.000 2.265 585 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 585 E C 2.190 178.787 176.600 -0.005 0.000 0.996 585 E CA 1.030 57.426 56.400 -0.007 0.000 0.832 585 E CB -0.112 29.583 29.700 -0.009 0.000 0.756 585 E HN 0.541 nan 8.360 nan 0.000 0.491 586 A N 1.448 124.265 122.820 -0.004 0.000 1.855 586 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 586 A C 1.887 179.470 177.584 -0.002 0.000 1.195 586 A CA 0.876 52.911 52.037 -0.003 0.000 0.610 586 A CB -0.013 18.985 19.000 -0.002 0.000 0.837 586 A HN -0.066 nan 8.150 nan 0.000 0.444 587 K N -0.192 120.206 120.400 -0.002 0.000 2.211 587 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 587 K C 1.858 178.457 176.600 -0.001 0.000 1.050 587 K CA 1.126 57.412 56.287 -0.002 0.000 0.945 587 K CB -0.569 31.930 32.500 -0.002 0.000 0.732 587 K HN 0.591 nan 8.250 nan 0.000 0.451 588 M N 0.447 120.046 119.600 -0.001 0.000 2.099 588 M HA -0.182 4.297 4.480 -0.000 0.000 0.262 588 M C 2.486 178.787 176.300 0.001 0.000 1.067 588 M CA 1.583 56.883 55.300 0.001 0.000 1.124 588 M CB -0.304 32.297 32.600 0.002 0.000 1.353 588 M HN 0.164 nan 8.290 nan 0.000 0.410 589 Q N 0.812 120.612 119.800 -0.000 0.000 2.061 589 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 589 Q C 1.681 177.680 176.000 -0.001 0.000 0.984 589 Q CA 1.801 57.604 55.803 -0.000 0.000 0.846 589 Q CB -0.039 28.699 28.738 -0.001 0.000 0.902 589 Q HN 0.526 nan 8.270 nan 0.000 0.421 590 E N 0.198 120.398 120.200 -0.001 0.000 2.097 590 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 590 E C 0.710 177.309 176.600 -0.002 0.000 1.000 590 E CA 0.736 57.136 56.400 -0.001 0.000 0.804 590 E CB -0.061 29.639 29.700 -0.001 0.000 0.740 590 E HN 0.359 nan 8.360 nan 0.000 0.454 591 L N 0.000 121.222 121.223 -0.002 0.000 2.949 591 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 591 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 591 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 591 L HN 0.000 nan 8.230 nan 0.000 0.502