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 1z0e_1_B DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.396 176.600 -0.340 0.000 0.988 417 K CA 0.000 56.074 56.287 -0.355 0.000 0.838 417 K CB 0.000 32.221 32.500 -0.466 0.000 1.064 418 L N 3.423 124.403 121.223 -0.404 0.000 2.928 418 L HA 0.306 4.646 4.340 -0.000 0.000 0.236 418 L C -0.683 176.189 176.870 0.002 0.000 1.290 418 L CA 0.555 55.304 54.840 -0.152 0.000 1.099 418 L CB -1.467 40.581 42.059 -0.017 0.000 1.437 418 L HN 0.573 nan 8.230 nan 0.000 0.493 419 F N -0.789 119.194 119.950 0.055 0.000 2.773 419 F HA 0.620 5.147 4.527 -0.000 0.000 0.314 419 F C -0.580 175.236 175.800 0.026 0.000 1.160 419 F CA -1.845 56.182 58.000 0.045 0.000 0.920 419 F CB 1.041 40.069 39.000 0.048 0.000 1.323 419 F HN -0.101 nan 8.300 nan 0.000 0.457 420 I N -0.847 119.868 120.570 0.242 0.000 2.569 420 I HA 0.659 4.829 4.170 -0.000 0.000 0.296 420 I C 0.228 176.436 176.117 0.153 0.000 1.028 420 I CA -0.496 60.887 61.300 0.138 0.000 1.082 420 I CB 2.387 40.426 38.000 0.065 0.000 1.264 420 I HN 0.868 nan 8.210 nan 0.000 0.429 421 T N -0.254 114.369 114.554 0.116 0.000 3.054 421 T HA 0.321 4.671 4.350 -0.000 0.000 0.255 421 T C 0.207 174.923 174.700 0.026 0.000 1.035 421 T CA 0.136 62.289 62.100 0.088 0.000 0.941 421 T CB 0.001 68.933 68.868 0.107 0.000 1.026 421 T HN 0.863 nan 8.240 nan 0.000 0.533 422 E N -0.435 119.772 120.200 0.011 0.000 2.456 422 E HA 0.532 4.882 4.350 -0.000 0.000 0.278 422 E C -0.195 176.395 176.600 -0.018 0.000 1.034 422 E CA -0.240 56.154 56.400 -0.011 0.000 0.846 422 E CB 1.166 30.875 29.700 0.015 0.000 1.460 422 E HN 0.485 nan 8.360 nan 0.000 0.463 423 G N -0.493 108.307 108.800 -0.000 0.000 2.829 423 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.628 423 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.628 423 G C -1.522 173.353 174.900 -0.043 0.000 1.412 423 G CA -0.152 44.978 45.100 0.051 0.000 0.864 423 G HN 0.382 nan 8.290 nan 0.000 0.544 424 Y N 0.356 120.668 120.300 0.020 0.000 2.364 424 Y HA 0.646 5.195 4.550 -0.000 0.000 0.340 424 Y C 0.384 176.295 175.900 0.018 0.000 0.975 424 Y CA -0.656 57.456 58.100 0.019 0.000 1.089 424 Y CB 2.217 40.687 38.460 0.016 0.000 1.192 424 Y HN 0.474 nan 8.280 nan 0.000 0.454 425 E N 2.178 122.455 120.200 0.129 0.000 2.292 425 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 425 E C -1.110 175.537 176.600 0.078 0.000 0.881 425 E CA -0.773 55.678 56.400 0.085 0.000 0.754 425 E CB 2.775 32.504 29.700 0.049 0.000 1.201 425 E HN 0.344 nan 8.360 nan 0.000 0.425 426 V N 1.240 121.193 119.914 0.066 0.000 2.740 426 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 426 V C 1.536 177.652 176.094 0.037 0.000 1.054 426 V CA 1.110 63.441 62.300 0.053 0.000 1.106 426 V CB 0.840 32.688 31.823 0.041 0.000 0.957 426 V HN 0.993 nan 8.190 nan 0.000 0.486 427 G N 3.492 112.312 108.800 0.033 0.000 2.187 427 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 427 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 427 G C 0.343 175.249 174.900 0.010 0.000 1.000 427 G CA 0.874 45.985 45.100 0.019 0.000 0.718 427 G HN 0.817 nan 8.290 nan 0.000 0.519 428 R N -0.595 119.913 120.500 0.015 0.000 2.513 428 R HA 0.617 4.957 4.340 -0.000 0.000 0.301 428 R C -1.149 175.154 176.300 0.005 0.000 0.968 428 R CA -0.594 55.512 56.100 0.009 0.000 0.872 428 R CB 1.893 32.204 30.300 0.019 0.000 1.177 428 R HN 0.125 nan 8.270 nan 0.000 0.444 429 V N 4.070 123.983 119.914 -0.001 0.000 2.638 429 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 429 V C -0.542 175.550 176.094 -0.004 0.000 1.052 429 V CA -1.159 61.137 62.300 -0.007 0.000 0.885 429 V CB 2.075 33.892 31.823 -0.010 0.000 0.999 429 V HN 0.756 nan 8.190 nan 0.000 0.424 430 N N 3.812 122.502 118.700 -0.017 0.000 2.421 430 N HA 0.190 4.930 4.740 -0.000 0.000 0.260 430 N C 0.472 175.954 175.510 -0.047 0.000 1.173 430 N CA 0.173 53.203 53.050 -0.032 0.000 0.960 430 N CB 1.619 40.069 38.487 -0.061 0.000 1.273 430 N HN 0.916 nan 8.380 nan 0.000 0.497 431 G N 1.092 109.875 108.800 -0.029 0.000 2.651 431 G HA2 0.483 4.443 3.960 -0.000 0.000 0.260 431 G HA3 0.483 4.443 3.960 -0.000 0.000 0.260 431 G C -0.138 174.715 174.900 -0.080 0.000 1.216 431 G CA -0.370 44.709 45.100 -0.036 0.000 0.913 431 G HN 0.449 nan 8.290 nan 0.000 0.535 432 L N -0.303 120.872 121.223 -0.081 0.000 2.388 432 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 432 L C 0.243 177.051 176.870 -0.104 0.000 0.998 432 L CA -0.781 53.993 54.840 -0.110 0.000 0.817 432 L CB 2.177 44.173 42.059 -0.105 0.000 1.338 432 L HN 0.798 nan 8.230 nan 0.000 0.414 433 A N 1.350 124.091 122.820 -0.132 0.000 2.529 433 A HA 0.921 5.241 4.320 -0.000 0.000 0.296 433 A C -1.464 176.045 177.584 -0.126 0.000 1.205 433 A CA -0.510 51.450 52.037 -0.129 0.000 0.671 433 A CB 1.983 20.883 19.000 -0.166 0.000 1.301 433 A HN 0.641 nan 8.150 nan 0.000 0.450 434 V N -0.630 119.217 119.914 -0.111 0.000 2.760 434 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 434 V C 0.035 176.082 176.094 -0.077 0.000 1.077 434 V CA -0.650 61.599 62.300 -0.086 0.000 0.910 434 V CB 1.044 32.828 31.823 -0.066 0.000 1.008 434 V HN 1.293 nan 8.190 nan 0.000 0.424 435 I N 2.068 122.605 120.570 -0.054 0.000 4.389 435 I HA 0.764 4.934 4.170 -0.000 0.000 0.227 435 I C 1.576 177.683 176.117 -0.017 0.000 1.528 435 I CA 0.085 61.368 61.300 -0.027 0.000 1.068 435 I CB 0.088 38.095 38.000 0.011 0.000 1.669 435 I HN 0.869 nan 8.210 nan 0.000 0.686 436 G N 0.416 109.215 108.800 -0.001 0.000 3.294 436 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.766 436 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.766 436 G C 0.935 175.830 174.900 -0.008 0.000 0.908 436 G CA 1.481 46.581 45.100 -0.001 0.000 0.931 436 G HN 0.914 nan 8.290 nan 0.000 1.165 437 E N -0.949 119.248 120.200 -0.005 0.000 2.017 437 E HA -0.172 4.178 4.350 -0.000 0.000 0.220 437 E C 2.542 179.132 176.600 -0.015 0.000 1.032 437 E CA 2.581 58.976 56.400 -0.009 0.000 0.888 437 E CB -0.746 28.951 29.700 -0.005 0.000 0.801 437 E HN 0.355 nan 8.360 nan 0.000 0.503 438 S N -1.948 113.742 115.700 -0.016 0.000 2.691 438 S HA 0.477 4.947 4.470 -0.000 0.000 0.258 438 S C 0.131 174.713 174.600 -0.030 0.000 1.078 438 S CA 0.283 58.468 58.200 -0.025 0.000 1.000 438 S CB -0.061 63.125 63.200 -0.025 0.000 0.942 438 S HN 0.533 nan 8.310 nan 0.000 0.521 439 A N 1.296 124.104 122.820 -0.021 0.000 2.520 439 A HA 0.558 4.878 4.320 -0.000 0.000 0.235 439 A C 0.688 178.252 177.584 -0.034 0.000 1.065 439 A CA 0.571 52.596 52.037 -0.020 0.000 0.764 439 A CB -0.359 18.642 19.000 0.001 0.000 1.002 439 A HN 0.553 nan 8.150 nan 0.000 0.502 440 G N -0.429 108.346 108.800 -0.043 0.000 2.471 440 G HA2 0.656 4.616 3.960 -0.000 0.000 0.332 440 G HA3 0.656 4.616 3.960 -0.000 0.000 0.332 440 G C -0.468 174.394 174.900 -0.063 0.000 1.176 440 G CA -0.359 44.702 45.100 -0.065 0.000 0.949 440 G HN 1.378 nan 8.290 nan 0.000 0.488 441 I N -2.146 118.359 120.570 -0.108 0.000 2.865 441 I HA 0.614 4.784 4.170 -0.000 0.000 0.302 441 I C -0.448 175.548 176.117 -0.202 0.000 1.140 441 I CA -1.399 59.823 61.300 -0.129 0.000 1.021 441 I CB 2.236 40.137 38.000 -0.165 0.000 1.233 441 I HN 0.255 nan 8.210 nan 0.000 0.427 442 V N 4.535 124.270 119.914 -0.299 0.000 2.529 442 V HA 0.126 4.246 4.120 -0.000 0.000 0.292 442 V C -0.125 175.852 176.094 -0.195 0.000 1.028 442 V CA 0.049 62.117 62.300 -0.385 0.000 1.074 442 V CB 0.860 32.138 31.823 -0.910 0.000 0.958 442 V HN 0.546 nan 8.190 nan 0.000 0.481 443 L N 9.450 130.595 121.223 -0.129 0.000 2.417 443 L HA 0.606 4.946 4.340 -0.000 0.000 0.259 443 L C -2.573 174.332 176.870 0.059 0.000 1.023 443 L CA -1.885 52.930 54.840 -0.043 0.000 0.901 443 L CB 1.570 43.565 42.059 -0.106 0.000 1.227 443 L HN 0.387 nan 8.230 nan 0.000 0.454 444 P HA 0.311 nan 4.420 nan 0.000 0.275 444 P C -0.998 176.361 177.300 0.097 0.000 1.228 444 P CA -0.074 63.089 63.100 0.106 0.000 0.786 444 P CB 0.766 32.557 31.700 0.152 0.000 0.927 445 I N 3.124 123.707 120.570 0.022 0.000 2.465 445 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 445 I C 0.117 176.190 176.117 -0.073 0.000 1.014 445 I CA -0.662 60.587 61.300 -0.086 0.000 1.093 445 I CB 1.518 39.441 38.000 -0.129 0.000 1.267 445 I HN 0.242 nan 8.210 nan 0.000 0.431 446 I N 4.393 124.902 120.570 -0.102 0.000 2.404 446 I HA 0.665 4.835 4.170 -0.000 0.000 0.293 446 I C 0.124 176.198 176.117 -0.072 0.000 0.992 446 I CA -0.567 60.701 61.300 -0.054 0.000 1.149 446 I CB 2.130 40.118 38.000 -0.020 0.000 1.315 446 I HN 0.693 nan 8.210 nan 0.000 0.446 447 A N 4.871 127.668 122.820 -0.037 0.000 2.365 447 A HA 0.790 5.110 4.320 -0.000 0.000 0.318 447 A C -0.891 176.700 177.584 0.011 0.000 1.091 447 A CA -0.460 51.565 52.037 -0.020 0.000 0.763 447 A CB 1.620 20.608 19.000 -0.020 0.000 1.248 447 A HN 0.724 nan 8.150 nan 0.000 0.442 448 E N 0.669 120.894 120.200 0.042 0.000 2.275 448 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 448 E C -1.211 175.437 176.600 0.081 0.000 0.882 448 E CA -0.613 55.816 56.400 0.049 0.000 0.758 448 E CB 1.812 31.530 29.700 0.030 0.000 1.195 448 E HN 1.209 nan 8.360 nan 0.000 0.419 449 V N 1.236 121.184 119.914 0.056 0.000 2.735 449 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 449 V C -0.683 175.441 176.094 0.050 0.000 1.061 449 V CA -0.001 62.335 62.300 0.060 0.000 0.913 449 V CB 1.632 33.480 31.823 0.041 0.000 1.005 449 V HN 0.920 nan 8.190 nan 0.000 0.428 450 T N 1.509 116.097 114.554 0.057 0.000 3.071 450 T HA 0.616 4.966 4.350 -0.000 0.000 0.311 450 T C -3.242 171.481 174.700 0.038 0.000 1.042 450 T CA -1.815 60.311 62.100 0.042 0.000 1.028 450 T CB 1.783 70.677 68.868 0.043 0.000 1.068 450 T HN 0.636 nan 8.240 nan 0.000 0.451 451 P HA 0.026 nan 4.420 nan 0.000 0.261 451 P C 0.991 178.306 177.300 0.025 0.000 1.165 451 P CA 0.197 63.311 63.100 0.023 0.000 0.759 451 P CB 0.221 31.931 31.700 0.017 0.000 0.772 452 S N 3.914 119.628 115.700 0.023 0.000 3.170 452 S HA -0.120 4.350 4.470 -0.000 0.000 0.251 452 S C 0.987 175.601 174.600 0.023 0.000 1.036 452 S CA 0.043 58.258 58.200 0.025 0.000 1.181 452 S CB -1.379 61.831 63.200 0.018 0.000 0.922 452 S HN 0.369 nan 8.310 nan 0.000 0.514 458 G N 0.812 109.615 108.800 0.005 0.000 2.634 458 G HA2 0.583 4.543 3.960 -0.000 0.000 0.255 458 G HA3 0.583 4.543 3.960 -0.000 0.000 0.255 458 G C -0.743 174.153 174.900 -0.006 0.000 1.205 458 G CA -0.329 44.773 45.100 0.003 0.000 0.884 458 G HN 0.446 nan 8.290 nan 0.000 0.549 459 R N -1.346 119.143 120.500 -0.017 0.000 2.837 459 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 459 R C -1.639 174.622 176.300 -0.064 0.000 0.993 459 R CA -0.974 55.105 56.100 -0.035 0.000 0.931 459 R CB 1.988 32.265 30.300 -0.038 0.000 1.206 459 R HN 0.270 nan 8.270 nan 0.000 0.474 460 V N 2.740 122.616 119.914 -0.063 0.000 2.394 460 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 460 V C -0.141 175.880 176.094 -0.121 0.000 1.031 460 V CA -0.593 61.654 62.300 -0.087 0.000 0.881 460 V CB 1.256 33.055 31.823 -0.040 0.000 0.982 460 V HN 0.563 nan 8.190 nan 0.000 0.451 461 I N 4.616 125.049 120.570 -0.227 0.000 2.382 461 I HA 0.777 4.947 4.170 -0.000 0.000 0.285 461 I C 0.196 176.231 176.117 -0.137 0.000 1.007 461 I CA -0.061 61.090 61.300 -0.248 0.000 1.142 461 I CB 1.467 39.148 38.000 -0.531 0.000 1.289 461 I HN 0.730 nan 8.210 nan 0.000 0.453 462 A N 4.058 126.864 122.820 -0.023 0.000 2.556 462 A HA 0.890 5.210 4.320 -0.000 0.000 0.294 462 A C -0.706 176.938 177.584 0.100 0.000 1.091 462 A CA -0.523 51.551 52.037 0.062 0.000 0.704 462 A CB 2.137 21.203 19.000 0.111 0.000 1.300 462 A HN 0.458 nan 8.150 nan 0.000 0.406 463 T N -0.661 113.991 114.554 0.163 0.000 2.926 463 T HA 0.752 5.101 4.350 -0.000 0.000 0.289 463 T C 0.427 175.212 174.700 0.141 0.000 1.054 463 T CA 1.046 63.226 62.100 0.133 0.000 1.015 463 T CB 1.297 70.239 68.868 0.123 0.000 1.167 463 T HN 2.643 nan 8.240 nan 0.000 0.526 464 G N 1.380 110.227 108.800 0.079 0.000 2.750 464 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.228 464 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.228 464 G C 0.503 175.399 174.900 -0.006 0.000 1.367 464 G CA 0.364 45.487 45.100 0.037 0.000 0.871 464 G HN 0.785 nan 8.290 nan 0.000 0.560 465 R N -0.722 119.747 120.500 -0.050 0.000 2.189 465 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 465 R C 2.161 178.388 176.300 -0.122 0.000 1.092 465 R CA 1.330 57.387 56.100 -0.071 0.000 0.989 465 R CB -0.242 30.016 30.300 -0.071 0.000 0.876 465 R HN 0.429 nan 8.270 nan 0.000 0.457 466 L N 1.105 122.181 121.223 -0.245 0.000 2.653 466 L HA 0.044 4.384 4.340 -0.000 0.000 0.231 466 L C 1.977 178.786 176.870 -0.102 0.000 1.153 466 L CA -0.078 54.563 54.840 -0.331 0.000 0.933 466 L CB 0.016 41.549 42.059 -0.875 0.000 1.175 466 L HN 0.221 nan 8.230 nan 0.000 0.473 467 Q N 0.881 120.695 119.800 0.022 0.000 2.170 467 Q HA -0.241 4.099 4.340 -0.000 0.000 0.203 467 Q C 1.629 177.687 176.000 0.096 0.000 0.976 467 Q CA 1.739 57.626 55.803 0.139 0.000 0.858 467 Q CB -0.303 28.499 28.738 0.106 0.000 0.907 467 Q HN 0.722 nan 8.270 nan 0.000 0.433 468 E N 1.470 121.697 120.200 0.045 0.000 2.047 468 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 468 E C 2.103 178.730 176.600 0.045 0.000 0.987 468 E CA 1.161 57.581 56.400 0.034 0.000 0.799 468 E CB -0.396 29.312 29.700 0.012 0.000 0.752 468 E HN 0.338 nan 8.360 nan 0.000 0.449 469 I N 2.062 122.661 120.570 0.048 0.000 2.185 469 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 469 I C 2.724 178.909 176.117 0.113 0.000 1.088 469 I CA 1.629 62.971 61.300 0.069 0.000 1.347 469 I CB -1.398 36.640 38.000 0.063 0.000 1.041 469 I HN 0.279 nan 8.210 nan 0.000 0.415 470 A N 1.260 124.190 122.820 0.183 0.000 1.855 470 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 470 A C 2.460 180.089 177.584 0.074 0.000 1.191 470 A CA 1.462 53.594 52.037 0.159 0.000 0.613 470 A CB -0.625 18.502 19.000 0.211 0.000 0.829 470 A HN 0.363 nan 8.150 nan 0.000 0.442 471 R N -0.452 120.086 120.500 0.063 0.000 2.120 471 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 471 R C 2.242 178.560 176.300 0.030 0.000 1.123 471 R CA 1.341 57.461 56.100 0.034 0.000 0.975 471 R CB -0.282 30.033 30.300 0.026 0.000 0.866 471 R HN 0.817 nan 8.270 nan 0.000 0.446 472 E N 1.164 121.386 120.200 0.037 0.000 2.028 472 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 472 E C 2.054 178.671 176.600 0.029 0.000 0.988 472 E CA 1.050 57.467 56.400 0.028 0.000 0.799 472 E CB -0.070 29.646 29.700 0.026 0.000 0.755 472 E HN 0.304 nan 8.360 nan 0.000 0.447 473 A N 0.918 123.760 122.820 0.037 0.000 1.884 473 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 473 A C 2.455 180.055 177.584 0.027 0.000 1.197 473 A CA 2.116 54.173 52.037 0.033 0.000 0.637 473 A CB -1.125 17.900 19.000 0.041 0.000 0.827 473 A HN 0.252 nan 8.150 nan 0.000 0.450 474 V N -0.437 119.492 119.914 0.025 0.000 2.231 474 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 474 V C 2.580 178.689 176.094 0.024 0.000 1.054 474 V CA 2.550 64.862 62.300 0.021 0.000 1.015 474 V CB -0.783 31.047 31.823 0.011 0.000 0.638 474 V HN 0.682 nan 8.190 nan 0.000 0.444 475 M N 0.166 119.779 119.600 0.022 0.000 2.089 475 M HA -0.270 4.210 4.480 -0.000 0.000 0.257 475 M C 2.053 178.369 176.300 0.026 0.000 1.071 475 M CA 2.320 57.633 55.300 0.021 0.000 1.096 475 M CB -0.372 32.239 32.600 0.017 0.000 1.330 475 M HN 0.418 nan 8.290 nan 0.000 0.403 476 N N -0.542 118.174 118.700 0.027 0.000 2.216 476 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 476 N C 1.501 177.038 175.510 0.045 0.000 1.017 476 N CA 1.119 54.187 53.050 0.031 0.000 0.861 476 N CB -0.513 37.989 38.487 0.025 0.000 0.986 476 N HN 0.233 nan 8.380 nan 0.000 0.428 477 V N 0.058 120.000 119.914 0.045 0.000 2.548 477 V HA -0.154 3.965 4.120 -0.000 0.000 0.249 477 V C 2.359 178.505 176.094 0.085 0.000 1.055 477 V CA 1.561 63.900 62.300 0.065 0.000 1.065 477 V CB -0.550 31.304 31.823 0.052 0.000 0.681 477 V HN 0.300 nan 8.190 nan 0.000 0.462 478 S N -0.098 115.639 115.700 0.062 0.000 2.368 478 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 478 S C 2.152 176.790 174.600 0.063 0.000 1.044 478 S CA 2.203 60.437 58.200 0.057 0.000 1.062 478 S CB -0.519 62.702 63.200 0.036 0.000 0.931 478 S HN 0.800 nan 8.310 nan 0.000 0.440 479 A N 1.264 124.117 122.820 0.054 0.000 1.877 479 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 479 A C 2.241 179.865 177.584 0.066 0.000 1.186 479 A CA 1.689 53.751 52.037 0.042 0.000 0.620 479 A CB -0.884 18.132 19.000 0.027 0.000 0.822 479 A HN 0.827 nan 8.150 nan 0.000 0.443 480 I N -1.628 119.018 120.570 0.127 0.000 2.315 480 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 480 I C 2.068 178.420 176.117 0.392 0.000 1.117 480 I CA 1.409 62.873 61.300 0.273 0.000 1.404 480 I CB -0.171 38.030 38.000 0.335 0.000 1.071 480 I HN 0.289 nan 8.210 nan 0.000 0.419 481 I N 1.185 121.920 120.570 0.276 0.000 2.142 481 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 481 I C 2.554 178.755 176.117 0.140 0.000 1.078 481 I CA 1.841 63.282 61.300 0.236 0.000 1.343 481 I CB -0.414 37.679 38.000 0.155 0.000 1.046 481 I HN 0.192 nan 8.210 nan 0.000 0.405 482 K N 1.033 121.485 120.400 0.086 0.000 2.057 482 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 482 K C 2.034 178.641 176.600 0.012 0.000 1.049 482 K CA 1.860 58.169 56.287 0.037 0.000 0.931 482 K CB -0.234 32.278 32.500 0.021 0.000 0.714 482 K HN 0.379 nan 8.250 nan 0.000 0.440 483 K N -0.491 119.902 120.400 -0.011 0.000 2.217 483 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 483 K C 1.251 177.767 176.600 -0.140 0.000 1.051 483 K CA 1.358 57.572 56.287 -0.121 0.000 0.952 483 K CB -0.054 32.306 32.500 -0.232 0.000 0.736 483 K HN 0.080 nan 8.250 nan 0.000 0.453 484 Y N 0.959 121.284 120.300 0.041 0.000 2.507 484 Y HA 0.112 4.662 4.550 0.000 0.000 0.263 484 Y C 1.397 177.198 175.900 -0.165 0.000 1.093 484 Y CA 0.824 58.913 58.100 -0.018 0.000 1.285 484 Y CB 1.213 39.742 38.460 0.115 0.000 1.115 484 Y HN 0.366 nan 8.280 nan 0.000 0.533 485 T N -4.835 109.724 114.554 0.009 0.000 3.332 485 T HA 0.343 4.693 4.350 -0.000 0.000 0.304 485 T C 1.589 176.271 174.700 -0.031 0.000 0.971 485 T CA 0.253 62.309 62.100 -0.074 0.000 0.954 485 T CB -0.128 68.653 68.868 -0.144 0.000 1.175 485 T HN 0.296 nan 8.240 nan 0.000 0.519 486 G N 2.404 111.197 108.800 -0.010 0.000 2.230 486 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.270 486 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.270 486 G C 0.486 175.385 174.900 -0.002 0.000 0.987 486 G CA 0.607 45.702 45.100 -0.008 0.000 0.664 486 G HN 0.691 nan 8.290 nan 0.000 0.539 487 R N 0.436 120.938 120.500 0.003 0.000 2.738 487 R HA 0.341 4.681 4.340 -0.000 0.000 0.268 487 R C -0.784 175.526 176.300 0.017 0.000 1.062 487 R CA 0.005 56.111 56.100 0.010 0.000 1.158 487 R CB 0.435 30.744 30.300 0.016 0.000 1.046 487 R HN 0.222 nan 8.270 nan 0.000 0.493 488 D N 1.785 122.195 120.400 0.017 0.000 2.473 488 D HA 0.086 4.726 4.640 -0.000 0.000 0.253 488 D C 0.960 177.271 176.300 0.020 0.000 1.233 488 D CA -0.481 53.529 54.000 0.018 0.000 0.908 488 D CB 1.094 41.901 40.800 0.011 0.000 1.170 488 D HN 0.434 nan 8.370 nan 0.000 0.558 489 I N 1.284 121.869 120.570 0.025 0.000 2.657 489 I HA -0.150 4.020 4.170 -0.000 0.000 0.261 489 I C 1.458 177.585 176.117 0.016 0.000 1.212 489 I CA 1.211 62.525 61.300 0.023 0.000 1.453 489 I CB -0.140 37.877 38.000 0.027 0.000 1.092 489 I HN 0.060 nan 8.210 nan 0.000 0.452 490 S N 1.064 116.772 115.700 0.014 0.000 2.400 490 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 490 S C 1.777 176.383 174.600 0.010 0.000 1.025 490 S CA 1.483 59.689 58.200 0.010 0.000 0.993 490 S CB -0.810 62.395 63.200 0.008 0.000 0.808 490 S HN 0.697 nan 8.310 nan 0.000 0.478 491 N N 0.658 119.365 118.700 0.011 0.000 2.434 491 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 491 N C -0.575 174.944 175.510 0.015 0.000 1.183 491 N CA 0.226 53.283 53.050 0.011 0.000 0.849 491 N CB 0.064 38.558 38.487 0.010 0.000 0.992 491 N HN 0.399 nan 8.380 nan 0.000 0.460 492 M N -0.611 118.998 119.600 0.016 0.000 2.575 492 M HA 0.348 4.827 4.480 -0.000 0.000 0.284 492 M C -1.426 174.886 176.300 0.020 0.000 1.253 492 M CA -0.924 54.389 55.300 0.021 0.000 0.861 492 M CB 1.519 34.135 32.600 0.026 0.000 1.733 492 M HN -0.284 nan 8.290 nan 0.000 0.462 493 D N 1.733 122.153 120.400 0.034 0.000 2.280 493 D HA 0.438 5.078 4.640 -0.000 0.000 0.243 493 D C -0.971 175.360 176.300 0.052 0.000 1.129 493 D CA -0.084 53.935 54.000 0.032 0.000 0.848 493 D CB 1.615 42.456 40.800 0.068 0.000 1.107 493 D HN 0.324 nan 8.370 nan 0.000 0.471 494 V N 4.193 124.101 119.914 -0.011 0.000 2.357 494 V HA 0.127 4.247 4.120 -0.000 0.000 0.284 494 V C 0.048 176.089 176.094 -0.089 0.000 1.018 494 V CA -0.699 61.600 62.300 -0.001 0.000 0.841 494 V CB 1.295 33.112 31.823 -0.011 0.000 0.991 494 V HN 0.483 nan 8.190 nan 0.000 0.437 495 H N 5.560 124.621 119.070 -0.015 0.000 2.517 495 H HA 0.492 5.048 4.556 0.000 0.000 0.317 495 H C -0.761 174.534 175.328 -0.055 0.000 1.080 495 H CA -0.349 55.685 56.048 -0.023 0.000 1.301 495 H CB 1.846 31.598 29.762 -0.016 0.000 1.425 495 H HN 0.344 nan 8.280 nan 0.000 0.471 496 I N 2.976 123.527 120.570 -0.032 0.000 2.509 496 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 496 I C 0.008 175.990 176.117 -0.226 0.000 1.020 496 I CA -0.468 60.743 61.300 -0.148 0.000 1.088 496 I CB 1.989 39.866 38.000 -0.205 0.000 1.267 496 I HN 0.560 nan 8.210 nan 0.000 0.430 497 Q N 5.011 124.607 119.800 -0.340 0.000 2.340 497 Q HA 0.527 4.867 4.340 -0.000 0.000 0.276 497 Q C -2.169 173.613 176.000 -0.363 0.000 1.048 497 Q CA -0.524 55.130 55.803 -0.249 0.000 0.832 497 Q CB 2.621 31.336 28.738 -0.038 0.000 1.373 497 Q HN 0.412 nan 8.270 nan 0.000 0.409 498 F N 1.776 121.772 119.950 0.078 0.000 2.415 498 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 498 F C -0.071 175.806 175.800 0.129 0.000 1.119 498 F CA -0.742 57.317 58.000 0.098 0.000 1.069 498 F CB 1.654 40.716 39.000 0.103 0.000 1.124 498 F HN 0.189 nan 8.300 nan 0.000 0.472 499 V N 2.719 122.803 119.914 0.283 0.000 2.481 499 V HA 0.856 4.976 4.120 -0.000 0.000 0.286 499 V C 0.440 176.743 176.094 0.348 0.000 1.042 499 V CA -0.519 61.924 62.300 0.238 0.000 0.928 499 V CB 0.670 32.596 31.823 0.171 0.000 0.986 499 V HN 1.105 nan 8.190 nan 0.000 0.462 500 G N 3.494 112.413 108.800 0.199 0.000 2.699 500 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.686 500 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.686 500 G C -0.393 174.329 174.900 -0.297 0.000 1.301 500 G CA -0.402 44.683 45.100 -0.025 0.000 0.816 500 G HN 0.804 nan 8.290 nan 0.000 0.595 501 T N 1.850 115.936 114.554 -0.779 0.000 2.893 501 T HA 0.615 4.965 4.350 -0.000 0.000 0.324 501 T C -1.168 173.170 174.700 -0.604 0.000 1.082 501 T CA -0.094 61.722 62.100 -0.473 0.000 0.983 501 T CB 0.203 68.933 68.868 -0.232 0.000 1.005 501 T HN 0.581 nan 8.240 nan 0.000 0.475 502 Y N 1.457 121.764 120.300 0.010 0.000 2.327 502 Y HA 0.465 5.015 4.550 -0.000 0.000 0.325 502 Y C 0.501 176.389 175.900 -0.021 0.000 0.999 502 Y CA -1.387 56.711 58.100 -0.003 0.000 1.195 502 Y CB 0.808 39.266 38.460 -0.004 0.000 1.132 502 Y HN 0.342 nan 8.280 nan 0.000 0.455 503 E N 1.041 121.309 120.200 0.113 0.000 2.369 503 E HA 0.310 4.660 4.350 -0.000 0.000 0.255 503 E C 1.127 177.773 176.600 0.077 0.000 1.172 503 E CA 0.898 57.340 56.400 0.070 0.000 0.932 503 E CB 0.996 30.718 29.700 0.036 0.000 1.040 503 E HN 0.937 nan 8.360 nan 0.000 0.454 504 G N 0.271 109.092 108.800 0.035 0.000 2.220 504 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 504 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 504 G C 0.334 175.230 174.900 -0.006 0.000 0.977 504 G CA 0.542 45.652 45.100 0.017 0.000 0.634 504 G HN 0.330 nan 8.290 nan 0.000 0.539 505 V N 0.916 120.822 119.914 -0.013 0.000 2.488 505 V HA 0.501 4.621 4.120 -0.000 0.000 0.277 505 V C 0.489 176.530 176.094 -0.089 0.000 1.046 505 V CA -0.134 62.120 62.300 -0.076 0.000 0.986 505 V CB 1.551 33.285 31.823 -0.148 0.000 0.989 505 V HN 0.406 nan 8.190 nan 0.000 0.475 506 E N 3.029 123.177 120.200 -0.087 0.000 2.197 506 E HA 0.592 4.942 4.350 -0.000 0.000 0.281 506 E C 0.390 176.932 176.600 -0.097 0.000 0.995 506 E CA -0.046 56.305 56.400 -0.082 0.000 0.808 506 E CB 1.545 31.209 29.700 -0.060 0.000 1.093 506 E HN 0.820 nan 8.360 nan 0.000 0.394 507 G N 2.628 111.370 108.800 -0.097 0.000 2.535 507 G HA2 0.241 4.201 3.960 -0.000 0.000 0.303 507 G HA3 0.241 4.201 3.960 -0.000 0.000 0.303 507 G C -0.706 174.164 174.900 -0.050 0.000 1.237 507 G CA -0.531 44.518 45.100 -0.084 0.000 0.986 507 G HN 0.545 nan 8.290 nan 0.000 0.494 508 D N -0.096 120.286 120.400 -0.029 0.000 2.198 508 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 508 D C 0.492 176.788 176.300 -0.006 0.000 1.010 508 D CA -0.091 53.896 54.000 -0.021 0.000 0.880 508 D CB 1.768 42.555 40.800 -0.021 0.000 1.209 508 D HN 0.432 nan 8.370 nan 0.000 0.451 509 S N 0.040 115.735 115.700 -0.007 0.000 2.558 509 S HA 0.288 4.758 4.470 -0.000 0.000 0.288 509 S C 0.957 175.562 174.600 0.009 0.000 1.318 509 S CA -0.152 58.049 58.200 0.002 0.000 1.056 509 S CB 1.037 64.236 63.200 -0.002 0.000 0.853 509 S HN 0.748 nan 8.310 nan 0.000 0.505 510 A N 1.226 124.058 122.820 0.018 0.000 2.771 510 A HA -0.165 4.155 4.320 -0.000 0.000 0.294 510 A C 0.880 178.476 177.584 0.020 0.000 1.500 510 A CA 0.801 52.850 52.037 0.020 0.000 0.829 510 A CB -2.509 16.499 19.000 0.013 0.000 0.998 510 A HN 2.019 nan 8.150 nan 0.000 0.526 511 S N -0.547 115.171 115.700 0.029 0.000 2.626 511 S HA 0.184 4.654 4.470 -0.000 0.000 0.303 511 S C 1.526 176.136 174.600 0.018 0.000 1.256 511 S CA 0.166 58.381 58.200 0.025 0.000 1.069 511 S CB -0.280 62.951 63.200 0.051 0.000 0.807 511 S HN 1.517 nan 8.310 nan 0.000 0.500 512 I N 3.657 124.228 120.570 0.001 0.000 2.454 512 I HA -0.087 4.083 4.170 -0.000 0.000 0.254 512 I C 2.086 178.200 176.117 -0.005 0.000 1.156 512 I CA 1.620 62.916 61.300 -0.007 0.000 1.433 512 I CB -0.890 37.097 38.000 -0.020 0.000 1.082 512 I HN 0.747 nan 8.210 nan 0.000 0.432 513 S N 2.190 117.890 115.700 -0.001 0.000 2.382 513 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 513 S C 1.950 176.549 174.600 -0.002 0.000 1.027 513 S CA 1.436 59.635 58.200 -0.001 0.000 0.991 513 S CB -0.995 62.206 63.200 0.001 0.000 0.823 513 S HN 0.621 nan 8.310 nan 0.000 0.469 514 I N 2.395 122.971 120.570 0.009 0.000 2.193 514 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 514 I C 3.153 179.266 176.117 -0.007 0.000 1.084 514 I CA 1.004 62.297 61.300 -0.013 0.000 1.365 514 I CB -0.841 37.168 38.000 0.014 0.000 1.064 514 I HN 0.407 nan 8.210 nan 0.000 0.410 515 A N 0.633 123.457 122.820 0.006 0.000 1.948 515 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 515 A C 2.355 179.945 177.584 0.010 0.000 1.177 515 A CA 2.710 54.752 52.037 0.009 0.000 0.636 515 A CB -1.184 17.820 19.000 0.007 0.000 0.815 515 A HN 0.448 nan 8.150 nan 0.000 0.449 516 T N -0.255 114.301 114.554 0.003 0.000 2.985 516 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 516 T C 2.149 176.858 174.700 0.014 0.000 1.076 516 T CA 1.058 63.163 62.100 0.008 0.000 1.135 516 T CB -0.255 68.614 68.868 0.002 0.000 0.890 516 T HN 0.591 nan 8.240 nan 0.000 0.480 517 A N 1.101 123.923 122.820 0.002 0.000 1.898 517 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 517 A C 2.540 180.129 177.584 0.008 0.000 1.181 517 A CA 1.020 53.056 52.037 -0.001 0.000 0.620 517 A CB -0.982 18.002 19.000 -0.026 0.000 0.819 517 A HN 0.325 nan 8.150 nan 0.000 0.442 518 V N 0.205 120.124 119.914 0.008 0.000 2.261 518 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 518 V C 2.442 178.559 176.094 0.037 0.000 1.047 518 V CA 2.191 64.502 62.300 0.019 0.000 1.015 518 V CB -0.603 31.231 31.823 0.018 0.000 0.642 518 V HN 0.584 nan 8.190 nan 0.000 0.446 519 I N -0.197 120.403 120.570 0.049 0.000 2.226 519 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 519 I C 2.721 178.876 176.117 0.064 0.000 1.100 519 I CA 1.781 63.126 61.300 0.074 0.000 1.374 519 I CB -0.447 37.612 38.000 0.098 0.000 1.057 519 I HN 0.344 nan 8.210 nan 0.000 0.413 520 S N 0.666 116.398 115.700 0.053 0.000 2.359 520 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 520 S C 2.245 176.870 174.600 0.042 0.000 1.035 520 S CA 1.613 59.843 58.200 0.050 0.000 1.018 520 S CB -0.273 62.954 63.200 0.046 0.000 0.876 520 S HN 0.469 nan 8.310 nan 0.000 0.448 521 A N 1.240 124.081 122.820 0.034 0.000 1.902 521 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 521 A C 2.211 179.813 177.584 0.031 0.000 1.181 521 A CA 1.517 53.572 52.037 0.029 0.000 0.623 521 A CB -0.761 18.254 19.000 0.025 0.000 0.818 521 A HN 0.637 nan 8.150 nan 0.000 0.443 522 I N -0.501 120.090 120.570 0.035 0.000 2.252 522 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 522 I C 2.034 178.169 176.117 0.030 0.000 1.102 522 I CA 1.243 62.563 61.300 0.034 0.000 1.385 522 I CB -0.253 37.772 38.000 0.041 0.000 1.064 522 I HN 0.365 nan 8.210 nan 0.000 0.414 523 E N 0.561 120.782 120.200 0.036 0.000 2.478 523 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 523 E C 1.237 177.851 176.600 0.024 0.000 1.045 523 E CA 0.629 57.046 56.400 0.029 0.000 0.868 523 E CB 0.243 29.966 29.700 0.038 0.000 0.885 523 E HN 0.543 nan 8.360 nan 0.000 0.505 524 G N 2.317 111.133 108.800 0.027 0.000 2.273 524 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 524 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 524 G C 0.071 174.988 174.900 0.027 0.000 1.047 524 G CA 0.327 45.442 45.100 0.024 0.000 0.869 524 G HN 0.220 nan 8.290 nan 0.000 0.502 525 I N 0.514 121.107 120.570 0.038 0.000 2.389 525 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 525 I C -2.161 173.999 176.117 0.073 0.000 0.999 525 I CA -2.755 58.572 61.300 0.045 0.000 1.129 525 I CB 2.318 40.345 38.000 0.045 0.000 1.288 525 I HN -0.157 nan 8.210 nan 0.000 0.444 526 P HA 0.094 nan 4.420 nan 0.000 0.268 526 P C -0.738 176.712 177.300 0.250 0.000 1.205 526 P CA -0.171 63.028 63.100 0.166 0.000 0.771 526 P CB 0.659 32.478 31.700 0.198 0.000 0.858 527 V N 2.941 122.963 119.914 0.180 0.000 2.427 527 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 527 V C 0.394 176.427 176.094 -0.100 0.000 1.034 527 V CA -0.532 61.822 62.300 0.091 0.000 0.893 527 V CB 1.240 33.084 31.823 0.035 0.000 0.982 527 V HN 0.508 nan 8.190 nan 0.000 0.452 528 D N 4.208 124.433 120.400 -0.291 0.000 2.426 528 D HA -0.014 4.625 4.640 -0.000 0.000 0.261 528 D C 1.141 177.239 176.300 -0.337 0.000 1.245 528 D CA 0.248 53.821 54.000 -0.712 0.000 0.917 528 D CB 1.128 41.610 40.800 -0.530 0.000 1.123 528 D HN 0.454 nan 8.370 nan 0.000 0.508 529 Q N 2.048 121.655 119.800 -0.322 0.000 2.437 529 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 529 Q C 1.676 177.616 176.000 -0.099 0.000 0.972 529 Q CA 0.653 56.370 55.803 -0.142 0.000 0.903 529 Q CB -0.226 28.464 28.738 -0.080 0.000 0.967 529 Q HN 0.613 nan 8.270 nan 0.000 0.486 530 S N -1.205 114.415 115.700 -0.133 0.000 2.603 530 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 530 S C 0.820 175.380 174.600 -0.067 0.000 0.967 530 S CA -0.332 57.822 58.200 -0.076 0.000 0.920 530 S CB 0.116 63.275 63.200 -0.069 0.000 0.773 530 S HN -0.027 nan 8.310 nan 0.000 0.529 531 V N 1.594 121.459 119.914 -0.081 0.000 2.483 531 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 531 V C 0.286 176.341 176.094 -0.065 0.000 1.035 531 V CA -0.626 61.636 62.300 -0.064 0.000 0.896 531 V CB 1.162 32.955 31.823 -0.051 0.000 0.986 531 V HN 0.503 nan 8.190 nan 0.000 0.447 532 A N 6.044 128.822 122.820 -0.070 0.000 2.311 532 A HA 1.059 5.378 4.320 -0.000 0.000 0.334 532 A C -0.481 177.061 177.584 -0.069 0.000 1.139 532 A CA -0.690 51.300 52.037 -0.079 0.000 0.830 532 A CB 1.623 20.561 19.000 -0.103 0.000 1.234 532 A HN 1.102 nan 8.150 nan 0.000 0.483 533 M N -0.175 119.386 119.600 -0.065 0.000 2.520 533 M HA 0.726 5.206 4.480 -0.000 0.000 0.280 533 M C -0.997 175.271 176.300 -0.054 0.000 1.232 533 M CA -0.329 54.936 55.300 -0.058 0.000 0.892 533 M CB 1.943 34.515 32.600 -0.047 0.000 1.728 533 M HN 0.629 nan 8.290 nan 0.000 0.475 534 T N 0.413 114.936 114.554 -0.053 0.000 2.909 534 T HA 0.939 5.289 4.350 -0.000 0.000 0.299 534 T C -0.764 173.911 174.700 -0.041 0.000 1.073 534 T CA 0.374 62.445 62.100 -0.047 0.000 0.999 534 T CB 1.958 70.793 68.868 -0.055 0.000 1.098 534 T HN 1.525 nan 8.240 nan 0.000 0.477 535 G N 1.722 110.502 108.800 -0.033 0.000 2.368 535 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 535 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 535 G C -1.343 173.544 174.900 -0.020 0.000 1.590 535 G CA -0.672 44.410 45.100 -0.029 0.000 0.938 535 G HN 0.776 nan 8.290 nan 0.000 0.675 536 S N -0.386 115.303 115.700 -0.018 0.000 2.489 536 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 536 S C -0.290 174.304 174.600 -0.010 0.000 1.151 536 S CA -0.557 57.636 58.200 -0.011 0.000 1.082 536 S CB 1.608 64.802 63.200 -0.010 0.000 1.019 536 S HN 0.805 nan 8.310 nan 0.000 0.492 537 L N 3.761 124.981 121.223 -0.005 0.000 2.289 537 L HA 0.511 4.850 4.340 -0.000 0.000 0.285 537 L C 0.422 177.294 176.870 0.002 0.000 1.049 537 L CA 0.027 54.865 54.840 -0.005 0.000 0.804 537 L CB 1.196 43.253 42.059 -0.003 0.000 1.195 537 L HN 0.757 nan 8.230 nan 0.000 0.428 538 S N 3.264 118.966 115.700 0.003 0.000 2.632 538 S HA 0.238 4.707 4.470 -0.000 0.000 0.267 538 S C 1.358 175.969 174.600 0.019 0.000 1.276 538 S CA -0.153 58.053 58.200 0.009 0.000 0.998 538 S CB 1.271 64.476 63.200 0.009 0.000 0.953 538 S HN 0.900 nan 8.310 nan 0.000 0.547 539 V N 0.076 120.002 119.914 0.020 0.000 2.594 539 V HA -0.023 4.097 4.120 -0.000 0.000 0.253 539 V C 1.854 177.972 176.094 0.041 0.000 1.069 539 V CA 1.752 64.068 62.300 0.028 0.000 1.082 539 V CB -1.105 30.730 31.823 0.019 0.000 0.680 539 V HN 0.871 nan 8.190 nan 0.000 0.469 540 K N 0.664 121.087 120.400 0.039 0.000 2.459 540 K HA 0.352 4.672 4.320 -0.000 0.000 0.193 540 K C 1.381 178.037 176.600 0.093 0.000 1.030 540 K CA 0.787 57.111 56.287 0.061 0.000 1.026 540 K CB 0.052 32.578 32.500 0.045 0.000 0.809 540 K HN 0.846 nan 8.250 nan 0.000 0.504 541 G N 0.658 109.492 108.800 0.057 0.000 2.144 541 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 541 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 541 G C -0.522 174.370 174.900 -0.013 0.000 0.988 541 G CA -0.453 44.661 45.100 0.023 0.000 0.659 541 G HN 0.146 nan 8.290 nan 0.000 0.522 542 E N -0.024 120.177 120.200 0.001 0.000 2.373 542 E HA 0.461 4.810 4.350 -0.000 0.000 0.263 542 E C 0.331 176.919 176.600 -0.019 0.000 1.073 542 E CA -0.383 56.011 56.400 -0.010 0.000 0.894 542 E CB 1.994 31.694 29.700 -0.001 0.000 1.008 542 E HN 0.187 nan 8.360 nan 0.000 0.420 543 V N 3.854 123.753 119.914 -0.025 0.000 2.370 543 V HA 0.261 4.380 4.120 -0.000 0.000 0.279 543 V C 0.314 176.395 176.094 -0.022 0.000 1.029 543 V CA -0.484 61.800 62.300 -0.027 0.000 0.870 543 V CB 0.675 32.477 31.823 -0.035 0.000 0.984 543 V HN 0.404 nan 8.190 nan 0.000 0.451 544 L N 7.828 129.039 121.223 -0.019 0.000 2.334 544 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 544 L C -2.017 174.841 176.870 -0.020 0.000 1.036 544 L CA -1.866 52.964 54.840 -0.017 0.000 0.807 544 L CB 2.312 44.364 42.059 -0.012 0.000 1.231 544 L HN 0.417 nan 8.230 nan 0.000 0.438 545 P HA 0.180 nan 4.420 nan 0.000 0.273 545 P C -1.153 176.133 177.300 -0.024 0.000 1.250 545 P CA -0.142 62.944 63.100 -0.024 0.000 0.793 545 P CB 1.253 32.939 31.700 -0.022 0.000 1.011 546 V N -3.907 115.990 119.914 -0.028 0.000 3.188 546 V HA 0.805 4.925 4.120 -0.000 0.000 0.305 546 V C 0.245 176.320 176.094 -0.032 0.000 1.232 546 V CA -0.950 61.333 62.300 -0.030 0.000 1.043 546 V CB 1.138 32.941 31.823 -0.033 0.000 1.068 546 V HN 0.739 nan 8.190 nan 0.000 0.439 547 G N 0.060 108.840 108.800 -0.033 0.000 2.667 547 G HA2 0.511 4.471 3.960 -0.000 0.000 0.250 547 G HA3 0.511 4.471 3.960 -0.000 0.000 0.250 547 G C 1.070 175.945 174.900 -0.042 0.000 1.212 547 G CA 0.138 45.217 45.100 -0.035 0.000 0.874 547 G HN 2.598 nan 8.290 nan 0.000 0.561 548 G N -1.226 107.549 108.800 -0.043 0.000 2.341 548 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 548 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 548 G C 1.116 175.982 174.900 -0.056 0.000 1.021 548 G CA 0.759 45.829 45.100 -0.050 0.000 0.905 548 G HN 1.312 nan 8.290 nan 0.000 0.508 549 V N -0.265 119.618 119.914 -0.052 0.000 2.343 549 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 549 V C 2.839 178.895 176.094 -0.063 0.000 1.051 549 V CA 3.355 65.622 62.300 -0.055 0.000 1.036 549 V CB -0.498 31.297 31.823 -0.048 0.000 0.654 549 V HN 0.582 nan 8.190 nan 0.000 0.451 550 T N -0.279 114.236 114.554 -0.065 0.000 2.708 550 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 550 T C 1.823 176.461 174.700 -0.103 0.000 1.037 550 T CA 1.914 63.965 62.100 -0.082 0.000 1.146 550 T CB -0.239 68.579 68.868 -0.083 0.000 0.865 550 T HN 0.527 nan 8.240 nan 0.000 0.435 551 Q N 1.217 120.962 119.800 -0.093 0.000 2.084 551 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 551 Q C 2.288 178.235 176.000 -0.088 0.000 0.978 551 Q CA 1.319 57.066 55.803 -0.093 0.000 0.844 551 Q CB -0.240 28.454 28.738 -0.073 0.000 0.898 551 Q HN 0.468 nan 8.270 nan 0.000 0.426 552 K N 0.244 120.594 120.400 -0.083 0.000 2.032 552 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 552 K C 2.093 178.641 176.600 -0.087 0.000 1.048 552 K CA 1.481 57.716 56.287 -0.088 0.000 0.927 552 K CB -0.386 32.064 32.500 -0.083 0.000 0.712 552 K HN 0.179 nan 8.250 nan 0.000 0.441 553 I N 1.570 122.093 120.570 -0.079 0.000 2.208 553 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 553 I C 2.148 178.231 176.117 -0.057 0.000 1.097 553 I CA 1.475 62.735 61.300 -0.066 0.000 1.363 553 I CB -0.244 37.721 38.000 -0.058 0.000 1.051 553 I HN 0.221 nan 8.210 nan 0.000 0.413 554 E N 0.667 120.817 120.200 -0.083 0.000 2.152 554 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 554 E C 2.313 178.904 176.600 -0.014 0.000 0.983 554 E CA 1.038 57.403 56.400 -0.059 0.000 0.818 554 E CB -0.158 29.417 29.700 -0.208 0.000 0.758 554 E HN 0.525 nan 8.360 nan 0.000 0.467 555 A N 1.393 124.180 122.820 -0.054 0.000 2.015 555 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 555 A C 2.326 179.843 177.584 -0.111 0.000 1.163 555 A CA 1.275 53.271 52.037 -0.069 0.000 0.646 555 A CB -0.329 18.614 19.000 -0.096 0.000 0.806 555 A HN 0.267 nan 8.150 nan 0.000 0.448 556 A N -0.219 122.539 122.820 -0.102 0.000 1.968 556 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 556 A C 2.043 179.601 177.584 -0.044 0.000 1.169 556 A CA 1.254 53.229 52.037 -0.103 0.000 0.638 556 A CB -0.432 18.516 19.000 -0.088 0.000 0.812 556 A HN 0.483 nan 8.150 nan 0.000 0.446 557 I N -1.186 119.385 120.570 0.002 0.000 2.193 557 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 557 I C 2.709 178.857 176.117 0.052 0.000 1.084 557 I CA 1.554 62.881 61.300 0.045 0.000 1.365 557 I CB -0.224 37.845 38.000 0.115 0.000 1.064 557 I HN 0.322 nan 8.210 nan 0.000 0.410 558 Q N 1.340 121.179 119.800 0.065 0.000 2.112 558 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 558 Q C 1.948 178.019 176.000 0.118 0.000 0.987 558 Q CA 2.309 58.162 55.803 0.084 0.000 0.858 558 Q CB -0.408 28.383 28.738 0.089 0.000 0.905 558 Q HN 0.521 nan 8.270 nan 0.000 0.420 559 A N -1.116 121.764 122.820 0.100 0.000 2.239 559 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 559 A C 1.527 179.216 177.584 0.175 0.000 1.171 559 A CA 0.936 53.096 52.037 0.205 0.000 0.768 559 A CB -0.872 18.016 19.000 -0.187 0.000 0.790 559 A HN 0.691 nan 8.150 nan 0.000 0.478 560 G N -1.129 107.726 108.800 0.092 0.000 2.168 560 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 560 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 560 G C 0.151 175.076 174.900 0.042 0.000 0.997 560 G CA 0.453 45.592 45.100 0.065 0.000 0.708 560 G HN 0.486 nan 8.290 nan 0.000 0.520 561 L N -0.498 120.735 121.223 0.017 0.000 2.461 561 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 561 L C 1.770 178.635 176.870 -0.009 0.000 1.197 561 L CA -0.345 54.490 54.840 -0.009 0.000 0.836 561 L CB 0.468 42.498 42.059 -0.048 0.000 1.105 561 L HN -0.030 nan 8.230 nan 0.000 0.477 562 K N 1.405 121.798 120.400 -0.013 0.000 2.244 562 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 562 K C 0.020 176.611 176.600 -0.014 0.000 1.052 562 K CA 0.827 57.110 56.287 -0.008 0.000 0.980 562 K CB 0.273 32.771 32.500 -0.003 0.000 0.838 562 K HN 0.480 nan 8.250 nan 0.000 0.481 563 K N 0.978 121.362 120.400 -0.026 0.000 2.316 563 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 563 K C -1.316 175.255 176.600 -0.049 0.000 0.934 563 K CA -0.621 55.647 56.287 -0.033 0.000 0.802 563 K CB 3.181 35.666 32.500 -0.024 0.000 1.171 563 K HN -0.210 nan 8.250 nan 0.000 0.426 564 V N 4.761 124.640 119.914 -0.058 0.000 2.483 564 V HA 0.455 4.575 4.120 -0.000 0.000 0.297 564 V C -1.032 175.011 176.094 -0.085 0.000 1.027 564 V CA -0.735 61.524 62.300 -0.068 0.000 0.855 564 V CB 1.098 32.883 31.823 -0.064 0.000 0.995 564 V HN 0.659 nan 8.190 nan 0.000 0.424 565 I N 8.249 128.765 120.570 -0.090 0.000 2.325 565 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 565 I C 0.187 176.253 176.117 -0.084 0.000 1.019 565 I CA -0.157 61.079 61.300 -0.107 0.000 1.302 565 I CB 1.091 39.028 38.000 -0.105 0.000 1.401 565 I HN 0.666 nan 8.210 nan 0.000 0.485 566 I N 5.073 125.593 120.570 -0.084 0.000 2.957 566 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 566 I C -2.794 173.287 176.117 -0.060 0.000 1.063 566 I CA -2.984 58.276 61.300 -0.066 0.000 1.033 566 I CB 1.978 39.942 38.000 -0.060 0.000 1.230 566 I HN 0.183 nan 8.210 nan 0.000 0.447 567 P HA 0.162 nan 4.420 nan 0.000 0.271 567 P C -0.565 176.711 177.300 -0.040 0.000 1.220 567 P CA -0.351 62.724 63.100 -0.041 0.000 0.768 567 P CB 0.716 32.395 31.700 -0.034 0.000 0.848 568 K N 1.969 122.347 120.400 -0.038 0.000 2.218 568 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 568 K C 0.889 177.473 176.600 -0.026 0.000 1.046 568 K CA 1.816 58.084 56.287 -0.032 0.000 0.933 568 K CB -0.903 31.581 32.500 -0.027 0.000 0.728 568 K HN 0.253 nan 8.250 nan 0.000 0.454 569 D N 0.825 121.211 120.400 -0.024 0.000 2.310 569 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 569 D C 0.642 176.928 176.300 -0.022 0.000 0.965 569 D CA 0.780 54.768 54.000 -0.020 0.000 0.879 569 D CB -0.272 40.517 40.800 -0.018 0.000 0.921 569 D HN 0.477 nan 8.370 nan 0.000 0.510 570 N N -0.034 118.650 118.700 -0.027 0.000 2.449 570 N HA 0.094 4.834 4.740 -0.000 0.000 0.191 570 N C 1.614 177.106 175.510 -0.030 0.000 1.161 570 N CA -0.213 52.820 53.050 -0.030 0.000 0.863 570 N CB 0.350 38.816 38.487 -0.035 0.000 0.980 570 N HN 0.139 nan 8.380 nan 0.000 0.458 571 I N 1.262 121.815 120.570 -0.028 0.000 2.163 571 I HA -0.284 3.885 4.170 -0.000 0.000 0.243 571 I C 1.662 177.765 176.117 -0.023 0.000 1.085 571 I CA 1.224 62.508 61.300 -0.026 0.000 1.347 571 I CB -0.256 37.730 38.000 -0.023 0.000 1.044 571 I HN 0.290 nan 8.210 nan 0.000 0.408 572 D N -0.454 119.934 120.400 -0.020 0.000 2.338 572 D HA -0.133 4.507 4.640 -0.000 0.000 0.239 572 D C 0.936 177.224 176.300 -0.021 0.000 1.095 572 D CA 0.589 54.578 54.000 -0.018 0.000 0.888 572 D CB -0.458 40.333 40.800 -0.015 0.000 0.899 572 D HN 0.351 nan 8.370 nan 0.000 0.525 573 D N -0.204 120.181 120.400 -0.025 0.000 2.389 573 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 573 D C 0.272 176.552 176.300 -0.033 0.000 1.055 573 D CA -0.018 53.965 54.000 -0.028 0.000 0.856 573 D CB 1.043 41.825 40.800 -0.030 0.000 0.957 573 D HN 0.093 nan 8.370 nan 0.000 0.509 574 V N 2.780 122.675 119.914 -0.032 0.000 2.377 574 V HA -0.022 4.098 4.120 -0.000 0.000 0.254 574 V C 0.484 176.560 176.094 -0.029 0.000 1.060 574 V CA 0.030 62.310 62.300 -0.034 0.000 1.068 574 V CB 0.522 32.327 31.823 -0.031 0.000 1.113 574 V HN 0.028 nan 8.190 nan 0.000 0.484 575 L N 7.180 128.382 121.223 -0.035 0.000 2.956 575 L HA 0.440 4.780 4.340 -0.000 0.000 0.232 575 L C 0.122 176.972 176.870 -0.033 0.000 1.291 575 L CA 0.271 55.093 54.840 -0.030 0.000 1.122 575 L CB -0.025 42.016 42.059 -0.029 0.000 1.461 575 L HN 0.436 nan 8.230 nan 0.000 0.470 576 L N 1.794 123.002 121.223 -0.025 0.000 2.540 576 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 576 L C 0.514 177.401 176.870 0.028 0.000 1.212 576 L CA -0.059 54.776 54.840 -0.007 0.000 0.893 576 L CB 0.162 42.234 42.059 0.021 0.000 1.138 576 L HN 0.528 nan 8.230 nan 0.000 0.491 577 D N 2.543 122.984 120.400 0.068 0.000 2.478 577 D HA 0.227 4.867 4.640 -0.000 0.000 0.269 577 D C 0.886 177.255 176.300 0.115 0.000 1.232 577 D CA -0.133 53.923 54.000 0.093 0.000 1.059 577 D CB 0.833 41.696 40.800 0.104 0.000 1.104 577 D HN 0.438 nan 8.370 nan 0.000 0.566 578 A N -0.754 122.110 122.820 0.073 0.000 2.070 578 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 578 A C 1.653 179.241 177.584 0.007 0.000 1.159 578 A CA 1.105 53.163 52.037 0.036 0.000 0.656 578 A CB -0.530 18.481 19.000 0.018 0.000 0.800 578 A HN 0.487 nan 8.150 nan 0.000 0.453 579 E N -0.992 119.199 120.200 -0.015 0.000 2.474 579 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 579 E C 0.349 176.716 176.600 -0.389 0.000 1.039 579 E CA 0.465 56.749 56.400 -0.192 0.000 0.881 579 E CB 0.022 29.569 29.700 -0.255 0.000 0.970 579 E HN 0.872 nan 8.360 nan 0.000 0.486 580 H N -0.676 118.391 119.070 -0.005 0.000 2.986 580 H HA 0.227 4.783 4.556 -0.000 0.000 0.267 580 H C 0.089 175.411 175.328 -0.010 0.000 1.072 580 H CA -0.292 55.751 56.048 -0.008 0.000 1.202 580 H CB 0.565 30.321 29.762 -0.011 0.000 1.535 580 H HN -0.104 nan 8.280 nan 0.000 0.522 581 E N 1.414 121.671 120.200 0.095 0.000 2.324 581 E HA 0.245 4.595 4.350 -0.000 0.000 0.271 581 E C 0.800 177.416 176.600 0.025 0.000 1.028 581 E CA 0.648 57.077 56.400 0.049 0.000 0.890 581 E CB 0.827 30.547 29.700 0.034 0.000 1.004 581 E HN 0.692 nan 8.360 nan 0.000 0.431 582 G N 3.696 112.508 108.800 0.019 0.000 2.198 582 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 582 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 582 G C 0.745 175.649 174.900 0.007 0.000 1.042 582 G CA 0.192 45.298 45.100 0.010 0.000 0.791 582 G HN 0.396 nan 8.290 nan 0.000 0.502 583 K N -0.961 119.447 120.400 0.014 0.000 2.370 583 K HA 0.452 4.772 4.320 -0.000 0.000 0.194 583 K C 0.942 177.549 176.600 0.011 0.000 1.070 583 K CA 0.186 56.479 56.287 0.010 0.000 0.998 583 K CB 1.161 33.669 32.500 0.014 0.000 0.911 583 K HN 0.597 nan 8.250 nan 0.000 0.533 584 I N 0.707 121.283 120.570 0.010 0.000 2.802 584 I HA 0.120 4.290 4.170 -0.000 0.000 0.298 584 I C -1.247 174.867 176.117 -0.005 0.000 1.176 584 I CA -0.734 60.567 61.300 0.002 0.000 1.025 584 I CB 2.777 40.777 38.000 -0.000 0.000 1.243 584 I HN -0.087 nan 8.210 nan 0.000 0.424 585 E N 6.133 126.327 120.200 -0.010 0.000 1.996 585 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 585 E C -1.184 175.395 176.600 -0.036 0.000 1.092 585 E CA -0.519 55.870 56.400 -0.017 0.000 0.862 585 E CB 0.817 30.512 29.700 -0.009 0.000 1.066 585 E HN 0.398 nan 8.360 nan 0.000 0.396 586 V N 6.719 126.611 119.914 -0.038 0.000 2.446 586 V HA 0.093 4.213 4.120 -0.000 0.000 0.276 586 V C 0.315 176.363 176.094 -0.076 0.000 1.030 586 V CA 0.157 62.424 62.300 -0.055 0.000 1.033 586 V CB 0.207 32.004 31.823 -0.043 0.000 0.993 586 V HN 0.546 nan 8.190 nan 0.000 0.477 587 I N 8.249 128.748 120.570 -0.118 0.000 2.390 587 I HA 0.385 4.555 4.170 -0.000 0.000 0.283 587 I C -2.448 173.569 176.117 -0.167 0.000 1.016 587 I CA -1.853 59.334 61.300 -0.189 0.000 1.151 587 I CB 1.906 39.690 38.000 -0.361 0.000 1.293 587 I HN 0.456 nan 8.210 nan 0.000 0.458 588 P HA 0.295 nan 4.420 nan 0.000 0.285 588 P C -0.898 176.351 177.300 -0.084 0.000 1.259 588 P CA -0.413 62.636 63.100 -0.086 0.000 0.794 588 P CB 1.253 32.920 31.700 -0.056 0.000 0.940 589 V N 0.031 119.904 119.914 -0.069 0.000 2.876 589 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 589 V C 0.776 176.849 176.094 -0.035 0.000 1.085 589 V CA -0.216 62.054 62.300 -0.049 0.000 0.945 589 V CB 1.848 33.639 31.823 -0.053 0.000 1.017 589 V HN 0.519 nan 8.190 nan 0.000 0.428 590 S N 3.021 118.706 115.700 -0.024 0.000 2.506 590 S HA 0.438 4.908 4.470 -0.000 0.000 0.219 590 S C 0.701 175.284 174.600 -0.028 0.000 1.031 590 S CA -0.359 57.828 58.200 -0.022 0.000 0.911 590 S CB 0.071 63.263 63.200 -0.014 0.000 0.812 590 S HN 0.871 nan 8.310 nan 0.000 0.497 591 R N -0.603 119.874 120.500 -0.038 0.000 2.837 591 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 591 R C 0.219 176.463 176.300 -0.093 0.000 0.993 591 R CA -0.669 55.394 56.100 -0.063 0.000 0.931 591 R CB 0.915 31.172 30.300 -0.073 0.000 1.206 591 R HN 0.080 nan 8.270 nan 0.000 0.474 592 I N 2.313 122.800 120.570 -0.138 0.000 2.264 592 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 592 I C 1.761 177.739 176.117 -0.232 0.000 1.111 592 I CA 1.893 63.086 61.300 -0.178 0.000 1.382 592 I CB -0.256 37.618 38.000 -0.211 0.000 1.060 592 I HN 0.726 nan 8.210 nan 0.000 0.418 593 N N 0.401 118.908 118.700 -0.321 0.000 2.223 593 N HA -0.230 4.510 4.740 -0.000 0.000 0.185 593 N C 1.556 177.007 175.510 -0.099 0.000 1.016 593 N CA 1.710 54.594 53.050 -0.276 0.000 0.863 593 N CB -0.928 37.365 38.487 -0.323 0.000 0.983 593 N HN 0.519 nan 8.380 nan 0.000 0.429 594 E N 0.213 120.385 120.200 -0.048 0.000 2.118 594 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 594 E C 1.857 178.558 176.600 0.168 0.000 0.992 594 E CA 1.175 57.617 56.400 0.068 0.000 0.804 594 E CB -0.036 29.708 29.700 0.072 0.000 0.741 594 E HN 0.172 nan 8.360 nan 0.000 0.458 595 V N 1.460 121.406 119.914 0.053 0.000 2.255 595 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 595 V C 2.298 178.424 176.094 0.054 0.000 1.051 595 V CA 1.658 63.984 62.300 0.044 0.000 1.018 595 V CB -0.476 31.337 31.823 -0.017 0.000 0.641 595 V HN 0.281 nan 8.190 nan 0.000 0.445 596 L N -0.581 120.646 121.223 0.005 0.000 2.141 596 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 596 L C 2.681 179.569 176.870 0.031 0.000 1.094 596 L CA 1.169 56.021 54.840 0.019 0.000 0.763 596 L CB -0.606 41.456 42.059 0.005 0.000 0.908 596 L HN 0.304 nan 8.230 nan 0.000 0.437 597 E N -0.079 120.123 120.200 0.003 0.000 2.150 597 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 597 E C 1.911 178.446 176.600 -0.109 0.000 0.985 597 E CA 1.382 57.739 56.400 -0.072 0.000 0.814 597 E CB 0.014 29.622 29.700 -0.153 0.000 0.752 597 E HN 0.599 nan 8.360 nan 0.000 0.466 598 H N -1.671 117.404 119.070 0.009 0.000 2.562 598 H HA 0.029 4.585 4.556 -0.000 0.000 0.267 598 H C 1.788 177.130 175.328 0.023 0.000 0.959 598 H CA 0.936 56.991 56.048 0.013 0.000 1.204 598 H CB 0.763 30.523 29.762 -0.004 0.000 1.430 598 H HN 0.082 nan 8.280 nan 0.000 0.545 599 V N -2.306 117.684 119.914 0.127 0.000 3.455 599 V HA 0.236 4.355 4.120 -0.000 0.000 0.250 599 V C 0.637 176.807 176.094 0.126 0.000 1.230 599 V CA -0.139 62.214 62.300 0.088 0.000 1.105 599 V CB -0.036 31.814 31.823 0.045 0.000 0.850 599 V HN 0.031 nan 8.190 nan 0.000 0.461 600 L N 2.223 123.519 121.223 0.121 0.000 2.456 600 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 600 L C 0.627 177.612 176.870 0.192 0.000 1.189 600 L CA 0.299 55.224 54.840 0.142 0.000 0.846 600 L CB 0.480 42.592 42.059 0.089 0.000 1.111 600 L HN 0.375 nan 8.230 nan 0.000 0.475 601 E N 2.274 122.594 120.200 0.199 0.000 2.376 601 E HA -0.005 4.344 4.350 -0.000 0.000 0.266 601 E C -0.775 175.787 176.600 -0.065 0.000 1.009 601 E CA -0.751 55.629 56.400 -0.034 0.000 0.902 601 E CB 0.651 30.115 29.700 -0.393 0.000 0.972 601 E HN 0.394 nan 8.360 nan 0.000 0.439 602 D N 2.623 122.973 120.400 -0.083 0.000 2.443 602 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 602 D C 0.346 176.605 176.300 -0.069 0.000 1.136 602 D CA 0.500 54.467 54.000 -0.055 0.000 0.879 602 D CB 1.364 42.136 40.800 -0.048 0.000 1.195 602 D HN 0.638 nan 8.370 nan 0.000 0.443 603 G N 0.338 109.112 108.800 -0.044 0.000 2.324 603 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.293 603 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.293 603 G C 0.467 175.351 174.900 -0.027 0.000 1.297 603 G CA -0.707 44.369 45.100 -0.041 0.000 0.853 603 G HN 0.287 nan 8.290 nan 0.000 0.535 604 K N -0.212 120.174 120.400 -0.024 0.000 2.097 604 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 604 K C 2.425 179.016 176.600 -0.016 0.000 1.052 604 K CA 2.186 58.462 56.287 -0.019 0.000 0.932 604 K CB -0.207 32.282 32.500 -0.018 0.000 0.716 604 K HN 0.483 nan 8.250 nan 0.000 0.455 605 K N 0.333 120.725 120.400 -0.014 0.000 2.021 605 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 605 K C 2.197 178.795 176.600 -0.003 0.000 1.047 605 K CA 0.751 57.033 56.287 -0.009 0.000 0.943 605 K CB -0.160 32.337 32.500 -0.006 0.000 0.725 605 K HN 0.058 nan 8.250 nan 0.000 0.439 606 K N 1.318 121.719 120.400 0.002 0.000 2.059 606 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 606 K C 1.736 178.342 176.600 0.009 0.000 1.050 606 K CA 1.803 58.098 56.287 0.014 0.000 0.927 606 K CB -0.076 32.431 32.500 0.012 0.000 0.714 606 K HN 0.076 nan 8.250 nan 0.000 0.447 607 N N 0.754 119.452 118.700 -0.003 0.000 2.084 607 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 607 N C 1.831 177.334 175.510 -0.011 0.000 1.030 607 N CA 0.801 53.847 53.050 -0.007 0.000 0.849 607 N CB -0.467 38.013 38.487 -0.012 0.000 1.012 607 N HN 0.180 nan 8.380 nan 0.000 0.423 608 R N 0.986 121.476 120.500 -0.017 0.000 2.103 608 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 608 R C 1.979 178.250 176.300 -0.048 0.000 1.142 608 R CA 0.922 57.005 56.100 -0.029 0.000 0.960 608 R CB -0.746 29.538 30.300 -0.027 0.000 0.858 608 R HN 0.272 nan 8.270 nan 0.000 0.439 609 L N 0.217 121.416 121.223 -0.039 0.000 2.068 609 L HA -0.053 4.287 4.340 -0.000 0.000 0.204 609 L C 2.121 178.959 176.870 -0.053 0.000 1.076 609 L CA 1.549 56.347 54.840 -0.070 0.000 0.753 609 L CB -0.508 41.549 42.059 -0.004 0.000 0.910 609 L HN 0.025 nan 8.230 nan 0.000 0.439 610 M N -0.149 119.472 119.600 0.035 0.000 2.279 610 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 610 M C 2.329 178.659 176.300 0.049 0.000 1.062 610 M CA 1.676 57.030 55.300 0.089 0.000 1.099 610 M CB -1.627 31.006 32.600 0.055 0.000 1.394 610 M HN 0.571 nan 8.290 nan 0.000 0.426 611 S N -0.451 115.247 115.700 -0.004 0.000 2.436 611 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 611 S C 1.766 176.341 174.600 -0.041 0.000 1.014 611 S CA 0.455 58.648 58.200 -0.012 0.000 0.950 611 S CB -0.310 62.881 63.200 -0.013 0.000 0.784 611 S HN 0.452 nan 8.310 nan 0.000 0.504 612 K N 0.279 120.606 120.400 -0.121 0.000 2.211 612 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 612 K C 0.554 177.021 176.600 -0.222 0.000 1.047 612 K CA 1.124 57.289 56.287 -0.204 0.000 0.935 612 K CB -0.214 32.088 32.500 -0.329 0.000 0.728 612 K HN 0.379 nan 8.250 nan 0.000 0.452 613 F N 0.494 120.370 119.950 -0.123 0.000 2.678 613 F HA 0.160 4.687 4.527 -0.000 0.000 0.305 613 F C 0.851 176.517 175.800 -0.225 0.000 1.090 613 F CA -0.126 57.679 58.000 -0.325 0.000 1.272 613 F CB 0.326 39.133 39.000 -0.321 0.000 1.060 613 F HN -0.167 nan 8.300 nan 0.000 0.576 614 K N 0.000 120.439 120.400 0.065 0.000 2.780 614 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 614 K CA 0.000 56.312 56.287 0.043 0.000 0.838 614 K CB 0.000 32.518 32.500 0.030 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543