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 1z0v_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 0.000 176.521 176.600 -0.131 0.000 0.988 417 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 417 K CB 0.000 32.166 32.500 -0.557 0.000 1.064 418 L N 3.058 124.267 121.223 -0.023 0.000 3.566 418 L HA 0.117 4.458 4.340 0.000 0.000 0.256 418 L C -0.396 176.615 176.870 0.234 0.000 1.404 418 L CA 0.791 55.675 54.840 0.074 0.000 1.080 418 L CB -2.030 40.079 42.059 0.083 0.000 1.522 418 L HN 0.536 nan 8.230 nan 0.000 0.430 419 F N -1.813 118.166 119.950 0.048 0.000 2.635 419 F HA 0.606 5.134 4.527 0.001 0.000 0.314 419 F C -0.095 175.719 175.800 0.023 0.000 1.119 419 F CA -1.583 56.442 58.000 0.042 0.000 1.000 419 F CB 0.389 39.417 39.000 0.048 0.000 1.278 419 F HN -0.164 nan 8.300 nan 0.000 0.446 420 I N 1.202 121.856 120.570 0.139 0.000 3.473 420 I HA 0.444 4.614 4.170 0.000 0.000 0.251 420 I C 1.076 177.268 176.117 0.125 0.000 1.240 420 I CA 0.236 61.574 61.300 0.063 0.000 1.030 420 I CB 0.705 38.735 38.000 0.051 0.000 1.541 420 I HN 0.993 nan 8.210 nan 0.000 0.805 421 T N -3.346 111.242 114.554 0.058 0.000 3.419 421 T HA 0.256 4.606 4.350 0.000 0.000 0.291 421 T C -0.113 174.585 174.700 -0.004 0.000 0.865 421 T CA -0.404 61.732 62.100 0.059 0.000 0.861 421 T CB -0.068 68.839 68.868 0.065 0.000 1.229 421 T HN 0.748 nan 8.240 nan 0.000 0.727 422 E N -0.216 119.971 120.200 -0.022 0.000 2.446 422 E HA 0.580 4.930 4.350 0.000 0.000 0.276 422 E C -0.854 175.721 176.600 -0.042 0.000 0.969 422 E CA -0.404 55.967 56.400 -0.048 0.000 0.800 422 E CB 1.956 31.646 29.700 -0.017 0.000 1.341 422 E HN 0.830 nan 8.360 nan 0.000 0.460 423 G N 0.826 109.598 108.800 -0.047 0.000 2.784 423 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 423 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 423 G C -1.690 173.182 174.900 -0.048 0.000 1.156 423 G CA -0.809 44.298 45.100 0.012 0.000 0.757 423 G HN 0.335 nan 8.290 nan 0.000 0.642 424 Y N 1.182 121.497 120.300 0.024 0.000 2.478 424 Y HA 0.551 5.101 4.550 0.000 0.000 0.329 424 Y C 0.460 176.373 175.900 0.023 0.000 0.967 424 Y CA -0.812 57.303 58.100 0.024 0.000 1.255 424 Y CB 1.571 40.044 38.460 0.021 0.000 1.103 424 Y HN 0.458 nan 8.280 nan 0.000 0.497 425 E N 2.076 122.355 120.200 0.132 0.000 2.204 425 E HA 0.389 4.739 4.350 0.000 0.000 0.276 425 E C -0.229 176.423 176.600 0.086 0.000 0.974 425 E CA -0.617 55.838 56.400 0.092 0.000 0.815 425 E CB 2.010 31.747 29.700 0.063 0.000 1.119 425 E HN 0.332 nan 8.360 nan 0.000 0.393 426 V N 1.132 121.087 119.914 0.069 0.000 3.546 426 V HA 0.214 4.334 4.120 0.000 0.000 0.296 426 V C 1.394 177.515 176.094 0.045 0.000 1.082 426 V CA 0.322 62.655 62.300 0.055 0.000 1.086 426 V CB 0.675 32.525 31.823 0.045 0.000 1.174 426 V HN 0.965 nan 8.190 nan 0.000 0.464 427 G N 1.387 110.210 108.800 0.039 0.000 2.425 427 G HA2 -0.287 3.673 3.960 0.000 0.000 0.290 427 G HA3 -0.287 3.673 3.960 0.000 0.000 0.290 427 G C 0.241 175.161 174.900 0.034 0.000 0.863 427 G CA 1.416 46.536 45.100 0.033 0.000 1.047 427 G HN 0.738 nan 8.290 nan 0.000 0.495 428 R N -1.792 118.732 120.500 0.041 0.000 2.594 428 R HA 0.565 4.905 4.340 0.000 0.000 0.265 428 R C -1.581 174.744 176.300 0.042 0.000 1.070 428 R CA -0.710 55.416 56.100 0.044 0.000 0.909 428 R CB 2.062 32.391 30.300 0.048 0.000 1.243 428 R HN 0.248 nan 8.270 nan 0.000 0.455 429 V N 3.324 123.264 119.914 0.043 0.000 2.789 429 V HA 0.247 4.367 4.120 0.000 0.000 0.300 429 V C -0.929 175.180 176.094 0.025 0.000 1.184 429 V CA -1.147 61.171 62.300 0.031 0.000 0.930 429 V CB 2.175 34.015 31.823 0.028 0.000 1.041 429 V HN 0.766 nan 8.190 nan 0.000 0.430 430 N N 3.643 122.343 118.700 0.000 0.000 3.050 430 N HA 0.164 4.904 4.740 0.000 0.000 0.289 430 N C 0.586 176.060 175.510 -0.060 0.000 1.209 430 N CA 0.136 53.163 53.050 -0.038 0.000 1.154 430 N CB 1.522 39.960 38.487 -0.081 0.000 1.444 430 N HN 0.913 nan 8.380 nan 0.000 0.529 431 G N 0.591 109.369 108.800 -0.036 0.000 2.664 431 G HA2 0.379 4.339 3.960 0.000 0.000 0.242 431 G HA3 0.379 4.339 3.960 0.000 0.000 0.242 431 G C 0.073 174.915 174.900 -0.096 0.000 1.225 431 G CA -0.238 44.834 45.100 -0.047 0.000 0.849 431 G HN 0.379 nan 8.290 nan 0.000 0.581 432 L N -0.105 121.053 121.223 -0.109 0.000 2.301 432 L HA 0.838 5.178 4.340 0.000 0.000 0.264 432 L C 0.539 177.318 176.870 -0.151 0.000 1.016 432 L CA -0.780 53.970 54.840 -0.150 0.000 0.821 432 L CB 2.050 44.027 42.059 -0.137 0.000 1.346 432 L HN 0.759 nan 8.230 nan 0.000 0.429 433 A N 0.357 123.063 122.820 -0.190 0.000 3.005 433 A HA 0.954 5.274 4.320 0.000 0.000 0.282 433 A C -1.437 176.045 177.584 -0.170 0.000 1.218 433 A CA -0.342 51.584 52.037 -0.185 0.000 0.703 433 A CB 1.845 20.703 19.000 -0.237 0.000 1.387 433 A HN 0.788 nan 8.150 nan 0.000 0.592 434 V N -0.674 119.146 119.914 -0.158 0.000 2.671 434 V HA 0.509 4.630 4.120 0.000 0.000 0.292 434 V C -0.326 175.700 176.094 -0.112 0.000 1.115 434 V CA -0.634 61.590 62.300 -0.126 0.000 0.918 434 V CB -0.166 31.602 31.823 -0.092 0.000 1.036 434 V HN 0.946 nan 8.190 nan 0.000 0.445 435 I N 2.884 123.387 120.570 -0.112 0.000 3.191 435 I HA 0.698 4.868 4.170 0.000 0.000 0.210 435 I C 1.997 178.091 176.117 -0.039 0.000 1.343 435 I CA 0.129 61.390 61.300 -0.065 0.000 0.679 435 I CB -0.361 37.616 38.000 -0.038 0.000 1.798 435 I HN 0.894 nan 8.210 nan 0.000 0.943 436 G N 0.265 109.055 108.800 -0.017 0.000 2.699 436 G HA2 -0.306 3.654 3.960 0.000 0.000 0.408 436 G HA3 -0.306 3.654 3.960 0.000 0.000 0.408 436 G C 0.847 175.737 174.900 -0.017 0.000 1.112 436 G CA 1.136 46.229 45.100 -0.011 0.000 0.885 436 G HN 0.780 nan 8.290 nan 0.000 0.690 437 E N -0.791 119.399 120.200 -0.016 0.000 2.726 437 E HA 0.097 4.447 4.350 0.000 0.000 0.329 437 E C 2.736 179.320 176.600 -0.026 0.000 0.595 437 E CA 0.743 57.132 56.400 -0.018 0.000 1.965 437 E CB -0.547 29.145 29.700 -0.013 0.000 1.717 437 E HN 0.372 nan 8.360 nan 0.000 0.531 438 S N 0.127 115.811 115.700 -0.027 0.000 2.603 438 S HA 0.163 4.633 4.470 0.000 0.000 0.220 438 S C 0.706 175.279 174.600 -0.046 0.000 0.967 438 S CA 0.545 58.724 58.200 -0.036 0.000 0.920 438 S CB -0.292 62.888 63.200 -0.033 0.000 0.773 438 S HN 0.435 nan 8.310 nan 0.000 0.529 439 A N 0.528 123.322 122.820 -0.043 0.000 2.504 439 A HA 0.533 4.853 4.320 0.000 0.000 0.242 439 A C 0.672 178.211 177.584 -0.075 0.000 1.100 439 A CA 0.317 52.325 52.037 -0.049 0.000 0.786 439 A CB -0.387 18.590 19.000 -0.039 0.000 1.050 439 A HN 0.654 nan 8.150 nan 0.000 0.512 440 G N -0.476 108.274 108.800 -0.083 0.000 2.590 440 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 440 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 440 G C -0.443 174.365 174.900 -0.154 0.000 1.347 440 G CA -0.372 44.657 45.100 -0.118 0.000 0.963 440 G HN 1.257 nan 8.290 nan 0.000 0.494 441 I N -0.012 120.415 120.570 -0.238 0.000 2.493 441 I HA 0.694 4.865 4.170 0.000 0.000 0.298 441 I C -0.515 175.408 176.117 -0.323 0.000 0.998 441 I CA -1.246 59.860 61.300 -0.325 0.000 1.137 441 I CB 2.290 39.919 38.000 -0.617 0.000 1.310 441 I HN 0.151 nan 8.210 nan 0.000 0.445 442 V N 6.187 125.881 119.914 -0.366 0.000 2.479 442 V HA 0.090 4.210 4.120 0.000 0.000 0.281 442 V C 0.085 175.981 176.094 -0.330 0.000 1.031 442 V CA -0.152 61.898 62.300 -0.416 0.000 1.038 442 V CB 0.844 32.234 31.823 -0.722 0.000 0.981 442 V HN 0.593 nan 8.190 nan 0.000 0.478 443 L N 9.399 130.484 121.223 -0.229 0.000 2.313 443 L HA 0.595 4.935 4.340 0.000 0.000 0.273 443 L C -2.494 174.403 176.870 0.045 0.000 1.028 443 L CA -1.567 53.228 54.840 -0.075 0.000 0.871 443 L CB 1.471 43.458 42.059 -0.120 0.000 1.242 443 L HN 0.380 nan 8.230 nan 0.000 0.434 444 P HA 0.249 nan 4.420 nan 0.000 0.281 444 P C -0.896 176.515 177.300 0.185 0.000 1.252 444 P CA -0.165 63.010 63.100 0.126 0.000 0.778 444 P CB 0.723 32.512 31.700 0.149 0.000 0.895 445 I N 3.948 124.609 120.570 0.151 0.000 2.498 445 I HA 0.433 4.603 4.170 0.000 0.000 0.301 445 I C 0.549 176.699 176.117 0.055 0.000 0.984 445 I CA -0.810 60.568 61.300 0.129 0.000 1.204 445 I CB 0.705 38.778 38.000 0.121 0.000 1.362 445 I HN 0.268 nan 8.210 nan 0.000 0.471 446 I N 3.545 124.117 120.570 0.002 0.000 2.447 446 I HA 0.532 4.702 4.170 0.000 0.000 0.287 446 I C 0.052 176.159 176.117 -0.017 0.000 1.023 446 I CA -0.650 60.653 61.300 0.006 0.000 1.083 446 I CB 1.982 39.988 38.000 0.009 0.000 1.245 446 I HN 0.669 nan 8.210 nan 0.000 0.434 447 A N 4.953 127.775 122.820 0.003 0.000 2.282 447 A HA 0.847 5.167 4.320 0.000 0.000 0.319 447 A C -0.554 177.045 177.584 0.024 0.000 1.121 447 A CA -0.191 51.851 52.037 0.008 0.000 0.836 447 A CB 1.377 20.385 19.000 0.014 0.000 1.146 447 A HN 0.716 nan 8.150 nan 0.000 0.494 448 E N -0.500 119.727 120.200 0.045 0.000 2.481 448 E HA 0.454 4.804 4.350 0.000 0.000 0.301 448 E C -1.815 174.839 176.600 0.090 0.000 0.948 448 E CA -0.338 56.093 56.400 0.051 0.000 0.804 448 E CB 1.202 30.916 29.700 0.024 0.000 1.265 448 E HN 1.676 nan 8.360 nan 0.000 0.406 449 V N 1.961 121.915 119.914 0.067 0.000 3.012 449 V HA 0.952 5.072 4.120 0.000 0.000 0.307 449 V C -1.542 174.587 176.094 0.058 0.000 1.166 449 V CA 0.243 62.589 62.300 0.076 0.000 0.974 449 V CB 2.320 34.172 31.823 0.050 0.000 1.040 449 V HN 1.054 nan 8.190 nan 0.000 0.428 450 T N 2.538 117.130 114.554 0.063 0.000 2.963 450 T HA 0.611 4.962 4.350 0.000 0.000 0.328 450 T C -2.905 171.815 174.700 0.033 0.000 1.048 450 T CA -1.902 60.227 62.100 0.048 0.000 1.033 450 T CB 1.218 70.124 68.868 0.064 0.000 1.010 450 T HN 0.672 nan 8.240 nan 0.000 0.469 451 P HA -0.075 nan 4.420 nan 0.000 0.261 451 P C 0.462 177.774 177.300 0.019 0.000 1.140 451 P CA 0.563 63.673 63.100 0.018 0.000 0.757 451 P CB 0.244 31.953 31.700 0.014 0.000 0.735 452 S N 3.917 119.626 115.700 0.015 0.000 4.120 452 S HA 0.260 4.731 4.470 0.000 0.000 0.196 452 S C 0.533 175.143 174.600 0.017 0.000 1.447 452 S CA -0.627 57.583 58.200 0.017 0.000 0.939 452 S CB -0.965 62.241 63.200 0.010 0.000 1.496 452 S HN 0.182 nan 8.310 nan 0.000 0.460 458 G N 0.199 108.996 108.800 -0.004 0.000 2.631 458 G HA2 0.557 4.518 3.960 0.000 0.000 0.271 458 G HA3 0.557 4.518 3.960 0.000 0.000 0.271 458 G C -0.805 174.084 174.900 -0.020 0.000 1.302 458 G CA 0.221 45.315 45.100 -0.010 0.000 1.002 458 G HN 0.618 nan 8.290 nan 0.000 0.519 459 R N -2.653 117.825 120.500 -0.036 0.000 2.629 459 R HA 0.516 4.857 4.340 0.000 0.000 0.266 459 R C -2.090 174.151 176.300 -0.098 0.000 1.051 459 R CA -0.922 55.144 56.100 -0.056 0.000 0.895 459 R CB 1.526 31.796 30.300 -0.050 0.000 1.246 459 R HN 0.331 nan 8.270 nan 0.000 0.459 460 V N 3.451 123.311 119.914 -0.090 0.000 2.370 460 V HA 0.408 4.528 4.120 0.000 0.000 0.283 460 V C -0.057 175.956 176.094 -0.134 0.000 1.023 460 V CA -0.562 61.669 62.300 -0.115 0.000 0.857 460 V CB 1.377 33.162 31.823 -0.063 0.000 0.985 460 V HN 0.593 nan 8.190 nan 0.000 0.443 461 I N 5.156 125.584 120.570 -0.236 0.000 2.330 461 I HA 0.721 4.891 4.170 0.000 0.000 0.286 461 I C 0.381 176.402 176.117 -0.161 0.000 1.025 461 I CA 0.108 61.275 61.300 -0.222 0.000 1.197 461 I CB 1.150 38.901 38.000 -0.415 0.000 1.358 461 I HN 0.756 nan 8.210 nan 0.000 0.467 462 A N 4.458 127.234 122.820 -0.072 0.000 2.525 462 A HA 0.900 5.220 4.320 0.000 0.000 0.291 462 A C -0.737 176.859 177.584 0.020 0.000 1.268 462 A CA -0.552 51.461 52.037 -0.039 0.000 0.712 462 A CB 2.218 21.158 19.000 -0.100 0.000 1.320 462 A HN 0.400 nan 8.150 nan 0.000 0.456 463 T N -1.430 113.160 114.554 0.060 0.000 2.916 463 T HA 0.648 4.998 4.350 0.000 0.000 0.305 463 T C 0.174 174.966 174.700 0.154 0.000 1.119 463 T CA 1.279 63.433 62.100 0.089 0.000 1.008 463 T CB 1.038 69.947 68.868 0.068 0.000 1.129 463 T HN 2.697 nan 8.240 nan 0.000 0.480 464 G N 3.064 111.929 108.800 0.108 0.000 2.593 464 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 464 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 464 G C 0.678 175.632 174.900 0.091 0.000 1.312 464 G CA 0.501 45.663 45.100 0.103 0.000 0.896 464 G HN 0.832 nan 8.290 nan 0.000 0.574 465 R N -0.383 120.152 120.500 0.058 0.000 2.070 465 R HA -0.035 4.305 4.340 0.000 0.000 0.233 465 R C 2.176 178.489 176.300 0.021 0.000 1.137 465 R CA 1.936 58.049 56.100 0.022 0.000 0.945 465 R CB -0.499 29.798 30.300 -0.005 0.000 0.845 465 R HN 0.492 nan 8.270 nan 0.000 0.430 466 L N 1.671 122.890 121.223 -0.008 0.000 2.715 466 L HA 0.111 4.451 4.340 0.000 0.000 0.238 466 L C 1.746 178.753 176.870 0.229 0.000 1.212 466 L CA -0.120 54.719 54.840 -0.003 0.000 1.017 466 L CB -0.330 41.553 42.059 -0.294 0.000 1.269 466 L HN 0.125 nan 8.230 nan 0.000 0.452 467 Q N 1.177 121.102 119.800 0.209 0.000 2.181 467 Q HA -0.251 4.089 4.340 0.000 0.000 0.205 467 Q C 1.464 177.531 176.000 0.112 0.000 0.980 467 Q CA 1.985 57.891 55.803 0.172 0.000 0.862 467 Q CB -0.402 28.400 28.738 0.106 0.000 0.905 467 Q HN 0.818 nan 8.270 nan 0.000 0.429 468 E N 0.915 121.164 120.200 0.082 0.000 2.190 468 E HA 0.014 4.365 4.350 0.000 0.000 0.191 468 E C 2.102 178.736 176.600 0.056 0.000 0.978 468 E CA 0.249 56.681 56.400 0.053 0.000 0.839 468 E CB -0.265 29.456 29.700 0.035 0.000 0.787 468 E HN 0.271 nan 8.360 nan 0.000 0.473 469 I N 2.169 122.779 120.570 0.067 0.000 2.145 469 I HA -0.367 3.803 4.170 0.000 0.000 0.244 469 I C 2.682 178.857 176.117 0.096 0.000 1.075 469 I CA 1.604 62.946 61.300 0.071 0.000 1.332 469 I CB -0.633 37.402 38.000 0.060 0.000 1.033 469 I HN 0.254 nan 8.210 nan 0.000 0.410 470 A N 0.699 123.606 122.820 0.145 0.000 1.845 470 A HA -0.212 4.109 4.320 0.000 0.000 0.215 470 A C 2.379 179.993 177.584 0.050 0.000 1.195 470 A CA 1.467 53.574 52.037 0.116 0.000 0.616 470 A CB -0.715 18.352 19.000 0.112 0.000 0.832 470 A HN 0.285 nan 8.150 nan 0.000 0.443 471 R N -0.719 119.803 120.500 0.038 0.000 2.222 471 R HA -0.301 4.039 4.340 0.000 0.000 0.235 471 R C 2.301 178.615 176.300 0.023 0.000 1.112 471 R CA 2.233 58.345 56.100 0.019 0.000 0.897 471 R CB -0.771 29.541 30.300 0.020 0.000 0.882 471 R HN 0.809 nan 8.270 nan 0.000 0.429 472 E N -0.104 120.114 120.200 0.030 0.000 2.082 472 E HA -0.309 4.041 4.350 0.000 0.000 0.215 472 E C 1.907 178.525 176.600 0.030 0.000 1.048 472 E CA 1.986 58.403 56.400 0.028 0.000 0.869 472 E CB -0.193 29.525 29.700 0.029 0.000 0.773 472 E HN 0.474 nan 8.360 nan 0.000 0.466 473 A N 0.206 123.048 122.820 0.037 0.000 1.940 473 A HA -0.153 4.168 4.320 0.000 0.000 0.219 473 A C 2.402 180.005 177.584 0.031 0.000 1.176 473 A CA 1.737 53.795 52.037 0.036 0.000 0.631 473 A CB -0.518 18.510 19.000 0.048 0.000 0.814 473 A HN 0.263 nan 8.150 nan 0.000 0.446 474 V N -0.680 119.250 119.914 0.027 0.000 2.323 474 V HA -0.241 3.879 4.120 0.000 0.000 0.244 474 V C 2.527 178.635 176.094 0.024 0.000 1.041 474 V CA 2.007 64.320 62.300 0.021 0.000 1.025 474 V CB -0.640 31.187 31.823 0.007 0.000 0.656 474 V HN 0.671 nan 8.190 nan 0.000 0.451 475 M N 0.633 120.246 119.600 0.022 0.000 2.108 475 M HA -0.221 4.259 4.480 0.000 0.000 0.261 475 M C 1.869 178.188 176.300 0.031 0.000 1.066 475 M CA 2.056 57.370 55.300 0.023 0.000 1.107 475 M CB -0.264 32.348 32.600 0.020 0.000 1.356 475 M HN 0.372 nan 8.290 nan 0.000 0.406 476 N N -0.743 117.977 118.700 0.034 0.000 2.409 476 N HA -0.061 4.679 4.740 0.000 0.000 0.179 476 N C 1.384 176.925 175.510 0.052 0.000 1.032 476 N CA 0.741 53.816 53.050 0.041 0.000 0.898 476 N CB -0.122 38.386 38.487 0.035 0.000 0.971 476 N HN 0.227 nan 8.380 nan 0.000 0.441 477 V N -0.060 119.882 119.914 0.047 0.000 2.725 477 V HA -0.083 4.037 4.120 0.000 0.000 0.247 477 V C 2.275 178.410 176.094 0.069 0.000 1.058 477 V CA 1.270 63.604 62.300 0.058 0.000 1.080 477 V CB -0.493 31.356 31.823 0.044 0.000 0.713 477 V HN 0.344 nan 8.190 nan 0.000 0.465 478 S N 0.953 116.685 115.700 0.053 0.000 2.393 478 S HA -0.323 4.147 4.470 0.000 0.000 0.234 478 S C 2.023 176.662 174.600 0.065 0.000 1.064 478 S CA 2.697 60.926 58.200 0.049 0.000 1.088 478 S CB -0.553 62.667 63.200 0.034 0.000 0.939 478 S HN 0.800 nan 8.310 nan 0.000 0.448 479 A N 1.472 124.336 122.820 0.073 0.000 1.903 479 A HA 0.195 4.515 4.320 0.000 0.000 0.213 479 A C 2.327 179.992 177.584 0.134 0.000 1.185 479 A CA 1.071 53.158 52.037 0.082 0.000 0.628 479 A CB -0.865 18.178 19.000 0.072 0.000 0.830 479 A HN 0.932 nan 8.150 nan 0.000 0.446 480 I N -1.148 119.528 120.570 0.177 0.000 2.208 480 I HA -0.245 3.925 4.170 0.000 0.000 0.245 480 I C 2.020 178.301 176.117 0.274 0.000 1.097 480 I CA 1.900 63.381 61.300 0.302 0.000 1.363 480 I CB -0.289 37.860 38.000 0.250 0.000 1.051 480 I HN 0.254 nan 8.210 nan 0.000 0.413 481 I N 1.766 122.439 120.570 0.171 0.000 2.113 481 I HA -0.270 3.900 4.170 0.000 0.000 0.238 481 I C 2.542 178.691 176.117 0.052 0.000 1.070 481 I CA 1.922 63.276 61.300 0.090 0.000 1.332 481 I CB -0.710 37.337 38.000 0.078 0.000 1.044 481 I HN 0.131 nan 8.210 nan 0.000 0.402 482 K N 0.958 121.390 120.400 0.053 0.000 2.228 482 K HA -0.279 4.041 4.320 0.000 0.000 0.205 482 K C 1.918 178.524 176.600 0.011 0.000 1.045 482 K CA 2.019 58.321 56.287 0.026 0.000 0.931 482 K CB -0.332 32.182 32.500 0.024 0.000 0.727 482 K HN 0.492 nan 8.250 nan 0.000 0.458 483 K N -0.522 119.895 120.400 0.028 0.000 2.312 483 K HA 0.040 4.360 4.320 0.000 0.000 0.206 483 K C 1.596 178.145 176.600 -0.085 0.000 1.121 483 K CA -0.103 56.166 56.287 -0.029 0.000 0.923 483 K CB -0.334 32.139 32.500 -0.046 0.000 1.162 483 K HN -0.009 nan 8.250 nan 0.000 0.478 484 Y N 2.521 122.773 120.300 -0.079 0.000 2.073 484 Y HA -0.215 4.335 4.550 0.000 0.000 0.257 484 Y C 2.717 178.464 175.900 -0.255 0.000 1.093 484 Y CA 1.855 59.841 58.100 -0.190 0.000 1.076 484 Y CB -1.089 37.196 38.460 -0.292 0.000 0.984 484 Y HN 0.289 nan 8.280 nan 0.000 0.478 485 T N -1.533 112.916 114.554 -0.176 0.000 3.139 485 T HA 0.133 4.483 4.350 0.000 0.000 0.267 485 T C 1.599 176.253 174.700 -0.078 0.000 1.164 485 T CA 0.703 62.701 62.100 -0.170 0.000 1.075 485 T CB -1.014 67.749 68.868 -0.176 0.000 0.904 485 T HN 0.827 nan 8.240 nan 0.000 0.540 486 G N 0.926 109.695 108.800 -0.051 0.000 2.168 486 G HA2 -0.251 3.710 3.960 0.000 0.000 0.263 486 G HA3 -0.251 3.710 3.960 0.000 0.000 0.263 486 G C 0.242 175.129 174.900 -0.020 0.000 0.977 486 G CA 0.030 45.109 45.100 -0.035 0.000 0.659 486 G HN 0.633 nan 8.290 nan 0.000 0.533 487 R N 0.159 120.651 120.500 -0.013 0.000 2.596 487 R HA 0.607 4.947 4.340 0.000 0.000 0.267 487 R C -1.248 175.055 176.300 0.005 0.000 1.026 487 R CA -0.604 55.495 56.100 -0.003 0.000 1.087 487 R CB 1.094 31.396 30.300 0.003 0.000 1.132 487 R HN 0.176 nan 8.270 nan 0.000 0.531 488 D N 0.932 121.336 120.400 0.007 0.000 2.476 488 D HA 0.152 4.793 4.640 0.000 0.000 0.251 488 D C 1.031 177.338 176.300 0.011 0.000 1.291 488 D CA -0.418 53.587 54.000 0.009 0.000 0.939 488 D CB 0.920 41.723 40.800 0.005 0.000 1.221 488 D HN 0.428 nan 8.370 nan 0.000 0.567 489 I N 0.529 121.107 120.570 0.014 0.000 2.394 489 I HA -0.105 4.065 4.170 0.000 0.000 0.251 489 I C 1.613 177.735 176.117 0.007 0.000 1.136 489 I CA 1.001 62.309 61.300 0.013 0.000 1.425 489 I CB -0.447 37.563 38.000 0.017 0.000 1.079 489 I HN 0.131 nan 8.210 nan 0.000 0.425 490 S N 0.961 116.665 115.700 0.007 0.000 2.434 490 S HA -0.295 4.175 4.470 0.000 0.000 0.243 490 S C 1.706 176.307 174.600 0.002 0.000 1.045 490 S CA 2.004 60.206 58.200 0.004 0.000 1.019 490 S CB -1.001 62.201 63.200 0.004 0.000 0.811 490 S HN 0.715 nan 8.310 nan 0.000 0.485 491 N N 0.087 118.790 118.700 0.004 0.000 2.279 491 N HA 0.239 4.980 4.740 0.000 0.000 0.226 491 N C -0.974 174.540 175.510 0.007 0.000 1.126 491 N CA 0.072 53.125 53.050 0.005 0.000 0.846 491 N CB 0.181 38.672 38.487 0.006 0.000 1.050 491 N HN 0.312 nan 8.380 nan 0.000 0.502 492 M N 0.496 120.098 119.600 0.005 0.000 2.324 492 M HA 0.218 4.699 4.480 0.000 0.000 0.288 492 M C -1.527 174.770 176.300 -0.005 0.000 1.097 492 M CA -0.707 54.597 55.300 0.008 0.000 0.928 492 M CB 2.103 34.712 32.600 0.015 0.000 1.648 492 M HN -0.178 nan 8.290 nan 0.000 0.460 493 D N 2.702 123.101 120.400 -0.001 0.000 2.359 493 D HA 0.177 4.817 4.640 0.000 0.000 0.250 493 D C -0.481 175.781 176.300 -0.064 0.000 1.264 493 D CA 0.075 54.049 54.000 -0.043 0.000 0.911 493 D CB 0.573 41.371 40.800 -0.004 0.000 1.056 493 D HN 0.260 nan 8.370 nan 0.000 0.499 494 V N 4.796 124.638 119.914 -0.120 0.000 2.353 494 V HA 0.011 4.131 4.120 0.000 0.000 0.264 494 V C 0.522 176.484 176.094 -0.220 0.000 1.049 494 V CA -0.485 61.760 62.300 -0.092 0.000 0.896 494 V CB 0.258 32.052 31.823 -0.048 0.000 1.025 494 V HN 0.453 nan 8.190 nan 0.000 0.475 495 H N 6.199 125.251 119.070 -0.031 0.000 2.668 495 H HA 0.429 4.985 4.556 0.001 0.000 0.303 495 H C -0.453 174.827 175.328 -0.080 0.000 1.074 495 H CA -0.126 55.892 56.048 -0.050 0.000 1.406 495 H CB 1.296 31.034 29.762 -0.041 0.000 1.442 495 H HN 0.390 nan 8.280 nan 0.000 0.482 496 I N 3.231 123.766 120.570 -0.058 0.000 2.468 496 I HA 0.199 4.369 4.170 0.000 0.000 0.285 496 I C -0.026 175.890 176.117 -0.336 0.000 1.039 496 I CA -0.469 60.728 61.300 -0.171 0.000 1.074 496 I CB 1.990 39.876 38.000 -0.191 0.000 1.228 496 I HN 0.530 nan 8.210 nan 0.000 0.436 497 Q N 4.967 124.560 119.800 -0.345 0.000 2.445 497 Q HA 0.706 5.047 4.340 0.000 0.000 0.281 497 Q C -1.856 173.845 176.000 -0.499 0.000 1.101 497 Q CA -0.490 55.077 55.803 -0.394 0.000 0.833 497 Q CB 2.765 31.432 28.738 -0.117 0.000 1.416 497 Q HN 0.394 nan 8.270 nan 0.000 0.451 498 F N -0.217 119.767 119.950 0.056 0.000 2.541 498 F HA 0.617 5.144 4.527 0.000 0.000 0.331 498 F C -0.487 175.356 175.800 0.071 0.000 1.057 498 F CA -0.935 57.109 58.000 0.073 0.000 0.975 498 F CB 1.837 40.890 39.000 0.090 0.000 1.246 498 F HN 0.203 nan 8.300 nan 0.000 0.484 499 V N 1.296 121.404 119.914 0.323 0.000 2.409 499 V HA 0.832 4.952 4.120 0.000 0.000 0.290 499 V C 0.016 176.213 176.094 0.172 0.000 1.017 499 V CA -0.512 61.908 62.300 0.199 0.000 0.841 499 V CB 0.654 32.584 31.823 0.177 0.000 1.003 499 V HN 1.128 nan 8.190 nan 0.000 0.426 500 G N 3.718 112.486 108.800 -0.053 0.000 2.570 500 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 500 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 500 G C -0.499 173.922 174.900 -0.799 0.000 1.257 500 G CA -0.527 44.315 45.100 -0.429 0.000 0.846 500 G HN 0.692 nan 8.290 nan 0.000 0.627 501 T N 1.572 115.618 114.554 -0.847 0.000 2.753 501 T HA 0.604 4.954 4.350 0.000 0.000 0.297 501 T C -0.942 173.380 174.700 -0.630 0.000 0.981 501 T CA 0.042 61.806 62.100 -0.560 0.000 0.956 501 T CB 0.351 69.085 68.868 -0.222 0.000 0.936 501 T HN 0.790 nan 8.240 nan 0.000 0.463 502 Y N 0.465 120.763 120.300 -0.003 0.000 2.373 502 Y HA 0.474 5.024 4.550 0.000 0.000 0.327 502 Y C 0.282 176.167 175.900 -0.025 0.000 1.036 502 Y CA -1.651 56.440 58.100 -0.016 0.000 1.265 502 Y CB 0.334 38.781 38.460 -0.023 0.000 1.108 502 Y HN 0.337 nan 8.280 nan 0.000 0.471 503 E N 1.505 121.769 120.200 0.108 0.000 2.485 503 E HA 0.055 4.406 4.350 0.000 0.000 0.266 503 E C 1.275 177.920 176.600 0.074 0.000 1.137 503 E CA 1.420 57.861 56.400 0.068 0.000 1.010 503 E CB 0.371 30.097 29.700 0.044 0.000 0.986 503 E HN 1.011 nan 8.360 nan 0.000 0.460 504 G N 0.618 109.439 108.800 0.035 0.000 2.380 504 G HA2 -0.283 3.677 3.960 0.000 0.000 0.298 504 G HA3 -0.283 3.677 3.960 0.000 0.000 0.298 504 G C 0.405 175.303 174.900 -0.003 0.000 0.989 504 G CA 0.718 45.826 45.100 0.013 0.000 0.836 504 G HN 0.254 nan 8.290 nan 0.000 0.511 505 V N -0.652 119.263 119.914 0.001 0.000 2.834 505 V HA 0.565 4.685 4.120 0.000 0.000 0.301 505 V C 0.489 176.544 176.094 -0.065 0.000 1.066 505 V CA -0.109 62.165 62.300 -0.043 0.000 1.052 505 V CB 1.831 33.638 31.823 -0.026 0.000 1.021 505 V HN 0.446 nan 8.190 nan 0.000 0.480 506 E N 1.108 121.253 120.200 -0.093 0.000 2.263 506 E HA 0.568 4.918 4.350 0.000 0.000 0.268 506 E C 0.050 176.592 176.600 -0.096 0.000 0.884 506 E CA -0.316 56.035 56.400 -0.082 0.000 0.766 506 E CB 1.717 31.380 29.700 -0.063 0.000 1.196 506 E HN 0.832 nan 8.360 nan 0.000 0.416 507 G N 2.447 111.195 108.800 -0.088 0.000 2.588 507 G HA2 0.225 4.186 3.960 0.000 0.000 0.278 507 G HA3 0.225 4.186 3.960 0.000 0.000 0.278 507 G C -0.602 174.264 174.900 -0.057 0.000 1.307 507 G CA -0.316 44.733 45.100 -0.085 0.000 1.016 507 G HN 0.531 nan 8.290 nan 0.000 0.503 508 D N -0.498 119.878 120.400 -0.041 0.000 2.350 508 D HA 0.386 5.027 4.640 0.000 0.000 0.245 508 D C 0.347 176.639 176.300 -0.012 0.000 1.036 508 D CA -0.188 53.795 54.000 -0.028 0.000 0.848 508 D CB 1.771 42.554 40.800 -0.029 0.000 1.307 508 D HN 0.445 nan 8.370 nan 0.000 0.469 509 S N 0.299 115.994 115.700 -0.009 0.000 2.552 509 S HA 0.277 4.747 4.470 0.000 0.000 0.289 509 S C 1.122 175.725 174.600 0.006 0.000 1.304 509 S CA -0.040 58.161 58.200 0.001 0.000 1.063 509 S CB 0.934 64.134 63.200 -0.000 0.000 0.848 509 S HN 0.785 nan 8.310 nan 0.000 0.499 510 A N 1.636 124.466 122.820 0.015 0.000 2.767 510 A HA -0.206 4.114 4.320 0.000 0.000 0.282 510 A C 1.052 178.649 177.584 0.021 0.000 1.416 510 A CA 1.007 53.056 52.037 0.021 0.000 0.932 510 A CB -2.705 16.305 19.000 0.016 0.000 0.979 510 A HN 2.325 nan 8.150 nan 0.000 0.616 511 S N -0.820 114.892 115.700 0.021 0.000 2.817 511 S HA 0.109 4.579 4.470 0.000 0.000 0.333 511 S C 1.248 175.863 174.600 0.024 0.000 1.227 511 S CA 0.568 58.777 58.200 0.016 0.000 1.027 511 S CB -0.220 62.989 63.200 0.016 0.000 0.732 511 S HN 1.476 nan 8.310 nan 0.000 0.499 512 I N 2.794 123.369 120.570 0.008 0.000 3.035 512 I HA 0.061 4.231 4.170 0.000 0.000 0.271 512 I C 2.169 178.292 176.117 0.009 0.000 1.190 512 I CA 0.503 61.806 61.300 0.004 0.000 1.472 512 I CB -0.887 37.105 38.000 -0.013 0.000 1.116 512 I HN 0.712 nan 8.210 nan 0.000 0.443 513 S N 2.681 118.387 115.700 0.010 0.000 2.389 513 S HA -0.266 4.204 4.470 0.000 0.000 0.231 513 S C 1.924 176.547 174.600 0.039 0.000 1.052 513 S CA 1.879 60.090 58.200 0.019 0.000 1.053 513 S CB -1.319 61.891 63.200 0.017 0.000 0.886 513 S HN 0.562 nan 8.310 nan 0.000 0.456 514 I N 2.612 123.216 120.570 0.057 0.000 2.076 514 I HA -0.237 3.933 4.170 0.000 0.000 0.237 514 I C 3.087 179.223 176.117 0.032 0.000 1.059 514 I CA 1.571 62.905 61.300 0.056 0.000 1.317 514 I CB -0.781 37.266 38.000 0.078 0.000 1.037 514 I HN 0.439 nan 8.210 nan 0.000 0.398 515 A N -0.266 122.569 122.820 0.025 0.000 1.969 515 A HA -0.178 4.143 4.320 0.000 0.000 0.218 515 A C 2.349 179.940 177.584 0.012 0.000 1.169 515 A CA 2.275 54.323 52.037 0.018 0.000 0.635 515 A CB -1.008 17.999 19.000 0.012 0.000 0.810 515 A HN 0.432 nan 8.150 nan 0.000 0.445 516 T N 0.193 114.751 114.554 0.006 0.000 2.777 516 T HA 0.009 4.359 4.350 0.000 0.000 0.266 516 T C 2.244 176.957 174.700 0.022 0.000 1.040 516 T CA 1.376 63.480 62.100 0.006 0.000 1.141 516 T CB -0.441 68.427 68.868 -0.000 0.000 0.868 516 T HN 0.608 nan 8.240 nan 0.000 0.444 517 A N 0.703 123.539 122.820 0.026 0.000 1.958 517 A HA -0.121 4.199 4.320 0.000 0.000 0.221 517 A C 2.545 180.146 177.584 0.029 0.000 1.178 517 A CA 1.682 53.737 52.037 0.030 0.000 0.642 517 A CB -1.031 17.987 19.000 0.029 0.000 0.816 517 A HN 0.376 nan 8.150 nan 0.000 0.453 518 V N -0.345 119.585 119.914 0.027 0.000 2.331 518 V HA -0.147 3.973 4.120 0.000 0.000 0.242 518 V C 2.364 178.481 176.094 0.037 0.000 1.034 518 V CA 1.627 63.943 62.300 0.028 0.000 1.027 518 V CB -0.466 31.371 31.823 0.023 0.000 0.667 518 V HN 0.585 nan 8.190 nan 0.000 0.457 519 I N -0.107 120.488 120.570 0.042 0.000 2.236 519 I HA -0.304 3.866 4.170 0.000 0.000 0.249 519 I C 2.610 178.760 176.117 0.055 0.000 1.102 519 I CA 1.668 63.003 61.300 0.059 0.000 1.365 519 I CB -0.558 37.477 38.000 0.060 0.000 1.051 519 I HN 0.236 nan 8.210 nan 0.000 0.420 520 S N 0.455 116.182 115.700 0.046 0.000 2.369 520 S HA -0.319 4.151 4.470 0.000 0.000 0.225 520 S C 2.305 176.929 174.600 0.041 0.000 1.043 520 S CA 1.738 59.965 58.200 0.045 0.000 1.074 520 S CB -0.558 62.669 63.200 0.045 0.000 0.962 520 S HN 0.589 nan 8.310 nan 0.000 0.433 521 A N 0.711 123.553 122.820 0.037 0.000 1.896 521 A HA -0.208 4.112 4.320 0.000 0.000 0.220 521 A C 2.140 179.744 177.584 0.034 0.000 1.206 521 A CA 2.114 54.171 52.037 0.034 0.000 0.647 521 A CB -0.817 18.203 19.000 0.034 0.000 0.828 521 A HN 0.515 nan 8.150 nan 0.000 0.455 522 I N -1.030 119.561 120.570 0.036 0.000 2.876 522 I HA -0.063 4.107 4.170 0.000 0.000 0.264 522 I C 1.522 177.659 176.117 0.033 0.000 1.204 522 I CA 0.852 62.172 61.300 0.034 0.000 1.485 522 I CB 0.062 38.084 38.000 0.036 0.000 1.103 522 I HN 0.317 nan 8.210 nan 0.000 0.446 523 E N 0.117 120.341 120.200 0.039 0.000 2.498 523 E HA 0.173 4.523 4.350 0.000 0.000 0.203 523 E C 1.306 177.925 176.600 0.031 0.000 1.013 523 E CA 0.562 56.985 56.400 0.037 0.000 0.927 523 E CB 0.390 30.121 29.700 0.052 0.000 1.012 523 E HN 0.380 nan 8.360 nan 0.000 0.482 524 G N 2.824 111.642 108.800 0.031 0.000 2.416 524 G HA2 -0.294 3.666 3.960 0.000 0.000 0.301 524 G HA3 -0.294 3.666 3.960 0.000 0.000 0.301 524 G C 0.298 175.217 174.900 0.031 0.000 0.985 524 G CA 0.394 45.512 45.100 0.029 0.000 0.934 524 G HN 0.247 nan 8.290 nan 0.000 0.513 525 I N 1.965 122.558 120.570 0.038 0.000 2.471 525 I HA 0.244 4.414 4.170 0.000 0.000 0.286 525 I C -1.175 174.974 176.117 0.053 0.000 1.079 525 I CA -2.138 59.186 61.300 0.040 0.000 1.398 525 I CB 0.962 38.987 38.000 0.042 0.000 1.403 525 I HN -0.003 nan 8.210 nan 0.000 0.530 526 P HA 0.193 nan 4.420 nan 0.000 0.274 526 P C -0.816 176.578 177.300 0.156 0.000 1.237 526 P CA -0.172 62.983 63.100 0.092 0.000 0.793 526 P CB 1.332 33.067 31.700 0.059 0.000 0.977 527 V N 0.954 120.993 119.914 0.207 0.000 2.769 527 V HA 0.204 4.324 4.120 0.000 0.000 0.312 527 V C 0.230 176.426 176.094 0.169 0.000 1.061 527 V CA -0.494 61.921 62.300 0.193 0.000 0.931 527 V CB 1.770 33.649 31.823 0.093 0.000 1.010 527 V HN 0.469 nan 8.190 nan 0.000 0.433 528 D N 2.717 123.142 120.400 0.042 0.000 2.498 528 D HA 0.065 4.705 4.640 0.000 0.000 0.229 528 D C 1.045 177.199 176.300 -0.243 0.000 1.188 528 D CA -0.079 53.702 54.000 -0.364 0.000 1.028 528 D CB 0.544 41.218 40.800 -0.210 0.000 1.087 528 D HN 0.436 nan 8.370 nan 0.000 0.510 529 Q N 1.245 120.915 119.800 -0.217 0.000 2.541 529 Q HA -0.061 4.279 4.340 0.000 0.000 0.216 529 Q C 1.182 177.136 176.000 -0.077 0.000 0.968 529 Q CA 0.237 55.987 55.803 -0.089 0.000 0.989 529 Q CB -0.351 28.365 28.738 -0.037 0.000 0.991 529 Q HN 0.478 nan 8.270 nan 0.000 0.549 530 S N -2.050 113.574 115.700 -0.127 0.000 2.506 530 S HA 0.088 4.558 4.470 0.000 0.000 0.219 530 S C 0.817 175.385 174.600 -0.054 0.000 1.031 530 S CA -0.357 57.797 58.200 -0.076 0.000 0.911 530 S CB 0.302 63.445 63.200 -0.096 0.000 0.812 530 S HN 0.068 nan 8.310 nan 0.000 0.497 531 V N 2.932 122.810 119.914 -0.061 0.000 2.408 531 V HA 0.746 4.866 4.120 0.000 0.000 0.267 531 V C 0.723 176.793 176.094 -0.040 0.000 1.047 531 V CA -0.433 61.842 62.300 -0.042 0.000 0.937 531 V CB -0.032 31.777 31.823 -0.024 0.000 0.999 531 V HN 0.580 nan 8.190 nan 0.000 0.472 532 A N 6.707 129.497 122.820 -0.049 0.000 2.239 532 A HA 1.044 5.365 4.320 0.000 0.000 0.303 532 A C -0.179 177.372 177.584 -0.056 0.000 1.114 532 A CA -0.579 51.421 52.037 -0.062 0.000 0.871 532 A CB 1.144 20.091 19.000 -0.089 0.000 1.201 532 A HN 1.223 nan 8.150 nan 0.000 0.506 533 M N -0.966 118.598 119.600 -0.061 0.000 2.569 533 M HA 0.512 4.992 4.480 0.000 0.000 0.287 533 M C -0.939 175.328 176.300 -0.055 0.000 1.130 533 M CA -0.383 54.885 55.300 -0.054 0.000 0.885 533 M CB 1.259 33.838 32.600 -0.037 0.000 1.759 533 M HN 0.819 nan 8.290 nan 0.000 0.515 534 T N 0.291 114.813 114.554 -0.054 0.000 2.926 534 T HA 1.013 5.364 4.350 0.000 0.000 0.289 534 T C -0.203 174.473 174.700 -0.039 0.000 1.054 534 T CA 0.426 62.496 62.100 -0.050 0.000 1.015 534 T CB 1.967 70.799 68.868 -0.060 0.000 1.167 534 T HN 1.955 nan 8.240 nan 0.000 0.526 535 G N 1.102 109.882 108.800 -0.033 0.000 2.312 535 G HA2 0.337 4.297 3.960 0.000 0.000 0.347 535 G HA3 0.337 4.297 3.960 0.000 0.000 0.347 535 G C -1.058 173.831 174.900 -0.019 0.000 1.564 535 G CA -0.592 44.492 45.100 -0.027 0.000 0.981 535 G HN 0.803 nan 8.290 nan 0.000 0.678 536 S N -0.402 115.288 115.700 -0.017 0.000 2.508 536 S HA 0.632 5.103 4.470 0.000 0.000 0.284 536 S C -0.117 174.478 174.600 -0.008 0.000 1.192 536 S CA -0.497 57.698 58.200 -0.010 0.000 1.070 536 S CB 1.470 64.665 63.200 -0.008 0.000 1.004 536 S HN 0.948 nan 8.310 nan 0.000 0.493 537 L N 4.304 125.525 121.223 -0.003 0.000 2.272 537 L HA 0.488 4.828 4.340 0.000 0.000 0.289 537 L C 0.453 177.328 176.870 0.008 0.000 1.032 537 L CA -0.030 54.809 54.840 -0.002 0.000 0.810 537 L CB 1.024 43.081 42.059 -0.003 0.000 1.205 537 L HN 0.732 nan 8.230 nan 0.000 0.422 538 S N 3.489 119.196 115.700 0.011 0.000 2.634 538 S HA 0.257 4.727 4.470 0.000 0.000 0.261 538 S C 1.427 176.047 174.600 0.034 0.000 1.271 538 S CA -0.151 58.062 58.200 0.021 0.000 0.985 538 S CB 1.079 64.293 63.200 0.022 0.000 0.968 538 S HN 0.780 nan 8.310 nan 0.000 0.568 539 V N -0.843 119.097 119.914 0.042 0.000 2.270 539 V HA 0.036 4.156 4.120 0.000 0.000 0.245 539 V C 1.716 177.865 176.094 0.091 0.000 1.043 539 V CA 1.471 63.806 62.300 0.060 0.000 1.014 539 V CB -1.404 30.451 31.823 0.052 0.000 0.645 539 V HN 0.816 nan 8.190 nan 0.000 0.447 540 K N 1.397 121.849 120.400 0.088 0.000 2.668 540 K HA 0.359 4.679 4.320 0.000 0.000 0.204 540 K C 1.241 177.932 176.600 0.151 0.000 1.016 540 K CA 0.771 57.133 56.287 0.125 0.000 1.131 540 K CB -0.397 32.156 32.500 0.087 0.000 0.891 540 K HN 0.891 nan 8.250 nan 0.000 0.499 541 G N 0.313 109.177 108.800 0.107 0.000 2.176 541 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 541 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 541 G C -0.473 174.421 174.900 -0.009 0.000 0.986 541 G CA -0.422 44.704 45.100 0.043 0.000 0.643 541 G HN 0.319 nan 8.290 nan 0.000 0.522 542 E N 0.404 120.607 120.200 0.006 0.000 2.216 542 E HA 0.457 4.807 4.350 0.000 0.000 0.279 542 E C 0.258 176.848 176.600 -0.016 0.000 0.997 542 E CA -0.741 55.655 56.400 -0.007 0.000 0.817 542 E CB 2.324 32.029 29.700 0.009 0.000 1.096 542 E HN 0.166 nan 8.360 nan 0.000 0.393 543 V N 4.688 124.587 119.914 -0.024 0.000 2.149 543 V HA 0.031 4.151 4.120 0.000 0.000 0.245 543 V C 0.852 176.936 176.094 -0.016 0.000 1.349 543 V CA -0.084 62.202 62.300 -0.023 0.000 1.289 543 V CB -1.573 30.233 31.823 -0.028 0.000 1.401 543 V HN 0.467 nan 8.190 nan 0.000 0.501 544 L N 5.144 126.360 121.223 -0.011 0.000 2.498 544 L HA 0.122 4.462 4.340 0.000 0.000 0.293 544 L C -1.916 174.945 176.870 -0.016 0.000 1.271 544 L CA -0.885 53.948 54.840 -0.011 0.000 0.831 544 L CB -0.292 41.763 42.059 -0.007 0.000 1.091 544 L HN 0.340 nan 8.230 nan 0.000 0.535 545 P HA 0.434 nan 4.420 nan 0.000 0.290 545 P C -1.338 175.949 177.300 -0.022 0.000 1.283 545 P CA -0.478 62.609 63.100 -0.021 0.000 0.869 545 P CB 2.043 33.732 31.700 -0.019 0.000 1.100 546 V N -1.703 118.195 119.914 -0.027 0.000 3.007 546 V HA 0.898 5.018 4.120 0.000 0.000 0.311 546 V C 0.300 176.374 176.094 -0.034 0.000 1.120 546 V CA -0.918 61.364 62.300 -0.030 0.000 0.980 546 V CB 1.444 33.246 31.823 -0.035 0.000 1.033 546 V HN 0.722 nan 8.190 nan 0.000 0.429 547 G N 0.321 109.100 108.800 -0.035 0.000 2.557 547 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 547 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 547 G C 0.981 175.854 174.900 -0.045 0.000 1.237 547 G CA -0.138 44.941 45.100 -0.036 0.000 0.978 547 G HN 2.443 nan 8.290 nan 0.000 0.498 548 G N -2.044 106.728 108.800 -0.046 0.000 2.153 548 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 548 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 548 G C 1.131 175.994 174.900 -0.061 0.000 0.994 548 G CA 0.637 45.704 45.100 -0.055 0.000 0.698 548 G HN 1.150 nan 8.290 nan 0.000 0.521 549 V N 0.210 120.091 119.914 -0.056 0.000 2.688 549 V HA -0.187 3.934 4.120 0.000 0.000 0.256 549 V C 2.838 178.891 176.094 -0.069 0.000 1.084 549 V CA 3.143 65.407 62.300 -0.060 0.000 1.103 549 V CB -0.444 31.348 31.823 -0.052 0.000 0.688 549 V HN 0.681 nan 8.190 nan 0.000 0.480 550 T N -0.885 113.626 114.554 -0.072 0.000 2.684 550 T HA -0.162 4.188 4.350 0.000 0.000 0.253 550 T C 1.772 176.412 174.700 -0.100 0.000 1.057 550 T CA 1.218 63.265 62.100 -0.087 0.000 1.162 550 T CB -0.354 68.462 68.868 -0.086 0.000 0.868 550 T HN 0.403 nan 8.240 nan 0.000 0.409 551 Q N 1.576 121.321 119.800 -0.091 0.000 2.156 551 Q HA -0.128 4.212 4.340 0.000 0.000 0.211 551 Q C 2.201 178.147 176.000 -0.091 0.000 0.995 551 Q CA 1.544 57.294 55.803 -0.088 0.000 0.877 551 Q CB -0.413 28.281 28.738 -0.074 0.000 0.920 551 Q HN 0.437 nan 8.270 nan 0.000 0.416 552 K N 0.142 120.486 120.400 -0.093 0.000 2.074 552 K HA -0.165 4.155 4.320 0.000 0.000 0.209 552 K C 1.966 178.508 176.600 -0.098 0.000 1.048 552 K CA 1.532 57.758 56.287 -0.101 0.000 0.926 552 K CB -0.364 32.079 32.500 -0.096 0.000 0.713 552 K HN 0.299 nan 8.250 nan 0.000 0.444 553 I N 0.985 121.501 120.570 -0.090 0.000 2.567 553 I HA -0.246 3.924 4.170 0.000 0.000 0.257 553 I C 1.797 177.876 176.117 -0.064 0.000 1.184 553 I CA 1.239 62.491 61.300 -0.079 0.000 1.451 553 I CB -0.259 37.693 38.000 -0.080 0.000 1.089 553 I HN 0.236 nan 8.210 nan 0.000 0.441 554 E N 1.163 121.321 120.200 -0.069 0.000 2.127 554 E HA 0.044 4.395 4.350 0.000 0.000 0.191 554 E C 2.384 178.976 176.600 -0.013 0.000 0.964 554 E CA 0.817 57.202 56.400 -0.025 0.000 0.832 554 E CB -0.160 29.515 29.700 -0.042 0.000 0.790 554 E HN 0.405 nan 8.360 nan 0.000 0.465 555 A N 1.868 124.656 122.820 -0.054 0.000 2.084 555 A HA -0.151 4.169 4.320 0.000 0.000 0.221 555 A C 2.350 179.878 177.584 -0.094 0.000 1.161 555 A CA 1.653 53.648 52.037 -0.070 0.000 0.653 555 A CB -0.565 18.358 19.000 -0.129 0.000 0.802 555 A HN 0.277 nan 8.150 nan 0.000 0.457 556 A N -0.511 122.252 122.820 -0.096 0.000 2.066 556 A HA 0.119 4.439 4.320 0.000 0.000 0.218 556 A C 1.980 179.559 177.584 -0.007 0.000 1.157 556 A CA 1.185 53.172 52.037 -0.083 0.000 0.670 556 A CB -0.375 18.571 19.000 -0.090 0.000 0.804 556 A HN 0.528 nan 8.150 nan 0.000 0.453 557 I N -1.668 118.919 120.570 0.028 0.000 2.494 557 I HA -0.139 4.031 4.170 0.000 0.000 0.250 557 I C 2.629 178.791 176.117 0.074 0.000 1.112 557 I CA 1.041 62.380 61.300 0.064 0.000 1.438 557 I CB -0.449 37.620 38.000 0.115 0.000 1.111 557 I HN 0.315 nan 8.210 nan 0.000 0.431 558 Q N 1.628 121.477 119.800 0.082 0.000 1.975 558 Q HA -0.209 4.132 4.340 0.000 0.000 0.205 558 Q C 2.328 178.449 176.000 0.202 0.000 0.990 558 Q CA 2.672 58.541 55.803 0.110 0.000 0.845 558 Q CB -0.458 28.342 28.738 0.104 0.000 0.913 558 Q HN 0.468 nan 8.270 nan 0.000 0.420 559 A N -0.089 122.868 122.820 0.229 0.000 2.054 559 A HA -0.221 4.099 4.320 0.000 0.000 0.225 559 A C 1.472 179.293 177.584 0.396 0.000 1.209 559 A CA 1.691 53.973 52.037 0.407 0.000 0.678 559 A CB -1.767 17.166 19.000 -0.111 0.000 0.823 559 A HN 0.968 nan 8.150 nan 0.000 0.484 560 G N -1.674 107.235 108.800 0.181 0.000 2.374 560 G HA2 -0.125 3.835 3.960 0.000 0.000 0.289 560 G HA3 -0.125 3.835 3.960 0.000 0.000 0.289 560 G C -0.322 174.633 174.900 0.093 0.000 1.004 560 G CA 0.484 45.649 45.100 0.109 0.000 1.292 560 G HN 0.780 nan 8.290 nan 0.000 0.502 561 L N -0.017 121.243 121.223 0.062 0.000 2.354 561 L HA 0.537 4.877 4.340 0.000 0.000 0.269 561 L C 1.461 178.338 176.870 0.012 0.000 1.005 561 L CA -1.333 53.531 54.840 0.041 0.000 0.819 561 L CB 1.660 43.732 42.059 0.022 0.000 1.311 561 L HN 0.181 nan 8.230 nan 0.000 0.423 562 K N 0.902 121.302 120.400 0.000 0.000 2.400 562 K HA 0.146 4.466 4.320 0.000 0.000 0.194 562 K C -0.396 176.194 176.600 -0.017 0.000 1.033 562 K CA 0.504 56.788 56.287 -0.006 0.000 1.021 562 K CB 0.179 32.675 32.500 -0.006 0.000 0.808 562 K HN 0.459 nan 8.250 nan 0.000 0.505 563 K N 1.288 121.672 120.400 -0.027 0.000 2.535 563 K HA 0.258 4.579 4.320 0.000 0.000 0.250 563 K C -1.602 174.967 176.600 -0.051 0.000 0.948 563 K CA -0.544 55.717 56.287 -0.043 0.000 0.796 563 K CB 3.082 35.553 32.500 -0.048 0.000 1.216 563 K HN -0.180 nan 8.250 nan 0.000 0.432 564 V N 5.663 125.541 119.914 -0.059 0.000 2.311 564 V HA 0.406 4.526 4.120 0.000 0.000 0.275 564 V C -0.435 175.613 176.094 -0.076 0.000 1.022 564 V CA -0.640 61.620 62.300 -0.066 0.000 0.830 564 V CB 0.364 32.147 31.823 -0.065 0.000 1.012 564 V HN 0.662 nan 8.190 nan 0.000 0.452 565 I N 8.239 128.764 120.570 -0.074 0.000 2.441 565 I HA 0.380 4.550 4.170 0.000 0.000 0.287 565 I C 0.351 176.428 176.117 -0.066 0.000 1.049 565 I CA -0.003 61.248 61.300 -0.081 0.000 1.381 565 I CB 1.002 38.965 38.000 -0.061 0.000 1.409 565 I HN 0.651 nan 8.210 nan 0.000 0.523 566 I N 4.776 125.307 120.570 -0.066 0.000 3.206 566 I HA 0.717 4.887 4.170 0.000 0.000 0.313 566 I C -2.854 173.236 176.117 -0.045 0.000 1.103 566 I CA -2.816 58.451 61.300 -0.054 0.000 0.985 566 I CB 2.021 39.988 38.000 -0.055 0.000 1.240 566 I HN 0.170 nan 8.210 nan 0.000 0.464 567 P HA 0.278 nan 4.420 nan 0.000 0.279 567 P C -0.586 176.697 177.300 -0.028 0.000 1.252 567 P CA -0.515 62.567 63.100 -0.030 0.000 0.811 567 P CB 0.909 32.593 31.700 -0.027 0.000 1.035 568 K N 1.350 121.737 120.400 -0.021 0.000 1.977 568 K HA -0.225 4.095 4.320 0.000 0.000 0.218 568 K C 1.038 177.627 176.600 -0.019 0.000 1.051 568 K CA 2.074 58.350 56.287 -0.018 0.000 0.953 568 K CB -2.158 30.336 32.500 -0.011 0.000 0.727 568 K HN 0.266 nan 8.250 nan 0.000 0.445 569 D N 0.296 120.687 120.400 -0.016 0.000 2.311 569 D HA -0.218 4.422 4.640 0.000 0.000 0.204 569 D C 1.204 177.493 176.300 -0.019 0.000 1.000 569 D CA 1.508 55.499 54.000 -0.015 0.000 0.910 569 D CB -0.417 40.375 40.800 -0.013 0.000 0.900 569 D HN 0.587 nan 8.370 nan 0.000 0.463 570 N N -0.700 117.986 118.700 -0.024 0.000 2.356 570 N HA 0.059 4.799 4.740 0.000 0.000 0.178 570 N C 1.824 177.316 175.510 -0.031 0.000 1.075 570 N CA -0.328 52.705 53.050 -0.028 0.000 0.889 570 N CB 0.589 39.056 38.487 -0.033 0.000 0.999 570 N HN 0.013 nan 8.380 nan 0.000 0.464 571 I N 1.991 122.543 120.570 -0.029 0.000 2.093 571 I HA -0.365 3.805 4.170 0.000 0.000 0.239 571 I C 1.427 177.527 176.117 -0.029 0.000 1.026 571 I CA 1.943 63.225 61.300 -0.030 0.000 1.295 571 I CB -1.296 36.689 38.000 -0.025 0.000 1.007 571 I HN 0.388 nan 8.210 nan 0.000 0.401 572 D N 0.278 120.663 120.400 -0.024 0.000 2.407 572 D HA -0.156 4.484 4.640 0.000 0.000 0.234 572 D C 0.949 177.233 176.300 -0.026 0.000 1.029 572 D CA 0.709 54.695 54.000 -0.023 0.000 0.937 572 D CB -0.473 40.316 40.800 -0.018 0.000 0.882 572 D HN 0.485 nan 8.370 nan 0.000 0.531 573 D N 0.145 120.526 120.400 -0.031 0.000 2.349 573 D HA 0.006 4.646 4.640 0.000 0.000 0.214 573 D C 0.129 176.403 176.300 -0.043 0.000 1.063 573 D CA -0.011 53.968 54.000 -0.035 0.000 0.847 573 D CB 0.827 41.606 40.800 -0.036 0.000 0.933 573 D HN 0.188 nan 8.370 nan 0.000 0.513 574 V N 2.556 122.444 119.914 -0.043 0.000 2.397 574 V HA 0.043 4.163 4.120 0.000 0.000 0.262 574 V C 0.386 176.450 176.094 -0.050 0.000 1.047 574 V CA -0.031 62.238 62.300 -0.051 0.000 1.003 574 V CB 0.748 32.542 31.823 -0.048 0.000 1.037 574 V HN 0.094 nan 8.190 nan 0.000 0.480 575 L N 6.985 128.171 121.223 -0.062 0.000 2.825 575 L HA 0.467 4.808 4.340 0.000 0.000 0.236 575 L C -0.054 176.763 176.870 -0.088 0.000 1.301 575 L CA -0.176 54.628 54.840 -0.059 0.000 0.977 575 L CB 0.193 42.222 42.059 -0.051 0.000 1.300 575 L HN 0.469 nan 8.230 nan 0.000 0.486 576 L N 1.892 123.058 121.223 -0.094 0.000 2.513 576 L HA 0.081 4.421 4.340 0.000 0.000 0.272 576 L C 0.525 177.360 176.870 -0.058 0.000 1.187 576 L CA -0.220 54.538 54.840 -0.137 0.000 0.895 576 L CB -0.090 41.919 42.059 -0.083 0.000 1.147 576 L HN 0.554 nan 8.230 nan 0.000 0.483 577 D N 2.743 123.109 120.400 -0.057 0.000 2.393 577 D HA 0.168 4.808 4.640 0.000 0.000 0.246 577 D C 1.139 177.557 176.300 0.197 0.000 1.275 577 D CA 0.095 54.153 54.000 0.097 0.000 0.979 577 D CB 0.780 41.664 40.800 0.140 0.000 1.101 577 D HN 0.483 nan 8.370 nan 0.000 0.505 578 A N -0.216 122.676 122.820 0.120 0.000 1.927 578 A HA -0.233 4.087 4.320 0.000 0.000 0.220 578 A C 1.875 179.493 177.584 0.055 0.000 1.185 578 A CA 1.656 53.737 52.037 0.073 0.000 0.639 578 A CB -0.907 18.112 19.000 0.033 0.000 0.820 578 A HN 0.572 nan 8.150 nan 0.000 0.451 579 E N -0.616 119.583 120.200 -0.003 0.000 2.505 579 E HA -0.045 4.305 4.350 0.000 0.000 0.197 579 E C 0.136 176.421 176.600 -0.524 0.000 1.111 579 E CA 0.685 56.910 56.400 -0.292 0.000 0.887 579 E CB -0.205 29.243 29.700 -0.421 0.000 0.913 579 E HN 0.925 nan 8.360 nan 0.000 0.517 580 H N -2.763 116.302 119.070 -0.008 0.000 3.943 580 H HA 0.205 4.761 4.556 0.001 0.000 0.265 580 H C -0.041 175.279 175.328 -0.012 0.000 1.133 580 H CA -0.534 55.508 56.048 -0.010 0.000 1.188 580 H CB -0.189 29.566 29.762 -0.013 0.000 1.486 580 H HN -0.067 nan 8.280 nan 0.000 0.795 581 E N 2.162 122.451 120.200 0.147 0.000 2.480 581 E HA 0.243 4.594 4.350 0.000 0.000 0.258 581 E C 0.886 177.513 176.600 0.044 0.000 0.984 581 E CA 1.163 57.603 56.400 0.066 0.000 0.930 581 E CB 0.402 30.131 29.700 0.048 0.000 0.936 581 E HN 0.745 nan 8.360 nan 0.000 0.466 582 G N 3.609 112.425 108.800 0.028 0.000 2.179 582 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 582 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 582 G C 0.838 175.751 174.900 0.021 0.000 1.010 582 G CA 0.722 45.833 45.100 0.017 0.000 0.736 582 G HN 0.424 nan 8.290 nan 0.000 0.513 583 K N -0.754 119.668 120.400 0.036 0.000 2.358 583 K HA 0.670 4.990 4.320 0.000 0.000 0.197 583 K C 0.335 176.953 176.600 0.030 0.000 1.025 583 K CA 0.126 56.437 56.287 0.039 0.000 1.104 583 K CB 0.311 32.855 32.500 0.072 0.000 0.855 583 K HN 0.796 nan 8.250 nan 0.000 0.531 584 I N -0.911 119.669 120.570 0.016 0.000 2.714 584 I HA 0.065 4.235 4.170 0.000 0.000 0.290 584 I C -1.604 174.507 176.117 -0.011 0.000 1.663 584 I CA -0.315 60.987 61.300 0.003 0.000 1.011 584 I CB 1.771 39.772 38.000 0.001 0.000 1.462 584 I HN -0.123 nan 8.210 nan 0.000 0.476 585 E N 6.415 126.602 120.200 -0.021 0.000 2.110 585 E HA 0.217 4.567 4.350 0.000 0.000 0.300 585 E C -0.490 176.073 176.600 -0.061 0.000 1.278 585 E CA -0.406 55.972 56.400 -0.037 0.000 1.365 585 E CB 0.397 30.076 29.700 -0.035 0.000 1.283 585 E HN 0.536 nan 8.360 nan 0.000 0.490 586 V N 4.844 124.724 119.914 -0.057 0.000 2.999 586 V HA -0.193 3.928 4.120 0.000 0.000 0.241 586 V C 0.506 176.543 176.094 -0.094 0.000 0.954 586 V CA 1.031 63.289 62.300 -0.070 0.000 1.159 586 V CB -1.375 30.416 31.823 -0.054 0.000 0.905 586 V HN 0.432 nan 8.190 nan 0.000 0.484 587 I N 8.328 128.814 120.570 -0.140 0.000 2.325 587 I HA 0.366 4.536 4.170 0.000 0.000 0.291 587 I C -1.957 174.051 176.117 -0.183 0.000 1.019 587 I CA -1.574 59.589 61.300 -0.229 0.000 1.302 587 I CB 1.560 39.290 38.000 -0.449 0.000 1.401 587 I HN 0.381 nan 8.210 nan 0.000 0.485 588 P HA 0.471 nan 4.420 nan 0.000 0.301 588 P C -1.254 176.021 177.300 -0.041 0.000 1.337 588 P CA -0.599 62.455 63.100 -0.076 0.000 0.889 588 P CB 1.860 33.530 31.700 -0.050 0.000 1.050 589 V N -0.598 119.302 119.914 -0.024 0.000 3.012 589 V HA 0.707 4.827 4.120 0.000 0.000 0.307 589 V C 0.053 176.142 176.094 -0.007 0.000 1.166 589 V CA -0.182 62.122 62.300 0.006 0.000 0.974 589 V CB 1.547 33.384 31.823 0.024 0.000 1.040 589 V HN 0.522 nan 8.190 nan 0.000 0.428 590 S N 2.919 118.615 115.700 -0.006 0.000 2.818 590 S HA 0.429 4.899 4.470 0.000 0.000 0.251 590 S C 0.798 175.385 174.600 -0.023 0.000 1.083 590 S CA -0.260 57.933 58.200 -0.012 0.000 0.871 590 S CB 0.328 63.526 63.200 -0.004 0.000 0.831 590 S HN 0.844 nan 8.310 nan 0.000 0.470 591 R N 0.907 121.385 120.500 -0.037 0.000 2.500 591 R HA 0.369 4.709 4.340 0.000 0.000 0.277 591 R C 0.976 177.210 176.300 -0.110 0.000 1.026 591 R CA -0.293 55.765 56.100 -0.069 0.000 1.058 591 R CB 0.682 30.936 30.300 -0.076 0.000 1.078 591 R HN 0.245 nan 8.270 nan 0.000 0.509 592 I N 3.030 123.508 120.570 -0.154 0.000 2.181 592 I HA -0.391 3.779 4.170 0.000 0.000 0.247 592 I C 1.911 177.868 176.117 -0.268 0.000 1.081 592 I CA 1.854 63.033 61.300 -0.201 0.000 1.340 592 I CB -0.505 37.359 38.000 -0.226 0.000 1.036 592 I HN 0.746 nan 8.210 nan 0.000 0.417 593 N N 0.825 119.303 118.700 -0.370 0.000 2.430 593 N HA -0.247 4.493 4.740 0.000 0.000 0.186 593 N C 1.283 176.684 175.510 -0.181 0.000 1.032 593 N CA 1.837 54.678 53.050 -0.349 0.000 0.893 593 N CB -0.859 37.359 38.487 -0.448 0.000 0.957 593 N HN 0.648 nan 8.380 nan 0.000 0.442 594 E N -0.346 119.795 120.200 -0.097 0.000 2.474 594 E HA 0.112 4.463 4.350 0.000 0.000 0.194 594 E C 1.465 178.122 176.600 0.094 0.000 1.041 594 E CA -0.141 56.257 56.400 -0.003 0.000 0.874 594 E CB 0.472 30.210 29.700 0.065 0.000 0.914 594 E HN 0.115 nan 8.360 nan 0.000 0.498 595 V N 1.269 121.181 119.914 -0.002 0.000 2.249 595 V HA -0.202 3.918 4.120 0.000 0.000 0.239 595 V C 2.239 178.331 176.094 -0.003 0.000 1.038 595 V CA 1.216 63.520 62.300 0.005 0.000 1.005 595 V CB -0.437 31.360 31.823 -0.043 0.000 0.646 595 V HN 0.275 nan 8.190 nan 0.000 0.455 596 L N -0.136 121.045 121.223 -0.070 0.000 2.051 596 L HA -0.245 4.095 4.340 0.000 0.000 0.214 596 L C 2.791 179.630 176.870 -0.052 0.000 1.076 596 L CA 1.621 56.419 54.840 -0.071 0.000 0.758 596 L CB -0.634 41.329 42.059 -0.159 0.000 0.890 596 L HN 0.411 nan 8.230 nan 0.000 0.433 597 E N 0.063 120.207 120.200 -0.093 0.000 2.017 597 E HA -0.213 4.137 4.350 0.000 0.000 0.193 597 E C 1.881 178.413 176.600 -0.112 0.000 0.997 597 E CA 1.597 57.913 56.400 -0.139 0.000 0.804 597 E CB -0.259 29.298 29.700 -0.238 0.000 0.757 597 E HN 0.604 nan 8.360 nan 0.000 0.448 598 H N -1.263 117.801 119.070 -0.011 0.000 2.556 598 H HA 0.031 4.587 4.556 0.000 0.000 0.273 598 H C 1.192 176.533 175.328 0.022 0.000 1.030 598 H CA 0.583 56.634 56.048 0.005 0.000 1.156 598 H CB 0.353 30.110 29.762 -0.007 0.000 1.326 598 H HN 0.042 nan 8.280 nan 0.000 0.609 599 V N -3.685 116.297 119.914 0.113 0.000 3.623 599 V HA 0.198 4.318 4.120 0.000 0.000 0.283 599 V C -0.105 176.062 176.094 0.123 0.000 1.643 599 V CA -0.371 61.993 62.300 0.108 0.000 1.121 599 V CB -0.153 31.711 31.823 0.068 0.000 0.933 599 V HN 0.039 nan 8.190 nan 0.000 0.420 600 L N 2.852 124.128 121.223 0.090 0.000 2.315 600 L HA 0.407 4.748 4.340 0.000 0.000 0.283 600 L C 0.709 177.636 176.870 0.095 0.000 1.089 600 L CA 0.262 55.152 54.840 0.083 0.000 0.833 600 L CB 1.102 43.185 42.059 0.039 0.000 1.170 600 L HN 0.467 nan 8.230 nan 0.000 0.442 601 E N 3.111 123.381 120.200 0.116 0.000 2.502 601 E HA -0.069 4.282 4.350 0.000 0.000 0.261 601 E C -0.586 175.936 176.600 -0.129 0.000 0.974 601 E CA -0.606 55.733 56.400 -0.100 0.000 0.936 601 E CB 0.666 30.133 29.700 -0.389 0.000 0.926 601 E HN 0.398 nan 8.360 nan 0.000 0.459 602 D N 2.544 122.848 120.400 -0.160 0.000 2.493 602 D HA 0.270 4.911 4.640 0.000 0.000 0.240 602 D C 0.336 176.584 176.300 -0.086 0.000 1.142 602 D CA 1.006 54.949 54.000 -0.095 0.000 0.872 602 D CB 1.210 41.963 40.800 -0.078 0.000 1.173 602 D HN 0.648 nan 8.370 nan 0.000 0.467 603 G N 1.066 109.836 108.800 -0.049 0.000 2.399 603 G HA2 -0.045 3.915 3.960 0.000 0.000 0.256 603 G HA3 -0.045 3.915 3.960 0.000 0.000 0.256 603 G C 0.444 175.332 174.900 -0.021 0.000 1.236 603 G CA -0.421 44.656 45.100 -0.039 0.000 0.914 603 G HN 0.350 nan 8.290 nan 0.000 0.482 604 K N 0.428 120.818 120.400 -0.016 0.000 2.031 604 K HA -0.015 4.305 4.320 0.000 0.000 0.205 604 K C 2.457 179.057 176.600 0.000 0.000 1.049 604 K CA 1.639 57.921 56.287 -0.007 0.000 0.939 604 K CB -0.297 32.198 32.500 -0.007 0.000 0.717 604 K HN 0.458 nan 8.250 nan 0.000 0.438 605 K N 0.804 121.205 120.400 0.001 0.000 2.062 605 K HA -0.149 4.171 4.320 0.000 0.000 0.205 605 K C 2.240 178.854 176.600 0.024 0.000 1.051 605 K CA 1.020 57.313 56.287 0.011 0.000 0.941 605 K CB -0.203 32.303 32.500 0.010 0.000 0.719 605 K HN 0.072 nan 8.250 nan 0.000 0.440 606 K N 1.569 121.981 120.400 0.021 0.000 2.001 606 K HA -0.214 4.106 4.320 0.000 0.000 0.214 606 K C 1.932 178.553 176.600 0.034 0.000 1.050 606 K CA 1.932 58.237 56.287 0.031 0.000 0.934 606 K CB -0.106 32.401 32.500 0.013 0.000 0.718 606 K HN 0.014 nan 8.250 nan 0.000 0.443 607 N N 0.812 119.522 118.700 0.018 0.000 2.018 607 N HA -0.186 4.554 4.740 0.000 0.000 0.196 607 N C 1.728 177.255 175.510 0.028 0.000 1.043 607 N CA 1.066 54.127 53.050 0.018 0.000 0.856 607 N CB -0.462 38.029 38.487 0.006 0.000 1.042 607 N HN 0.170 nan 8.380 nan 0.000 0.423 608 R N 0.663 121.176 120.500 0.021 0.000 2.226 608 R HA -0.148 4.192 4.340 0.000 0.000 0.246 608 R C 1.965 178.280 176.300 0.025 0.000 1.161 608 R CA 0.737 56.848 56.100 0.018 0.000 0.997 608 R CB -0.635 29.670 30.300 0.009 0.000 0.870 608 R HN 0.343 nan 8.270 nan 0.000 0.465 609 L N -0.835 120.421 121.223 0.055 0.000 2.200 609 L HA -0.012 4.328 4.340 0.000 0.000 0.200 609 L C 2.050 179.036 176.870 0.193 0.000 1.072 609 L CA 0.839 55.735 54.840 0.094 0.000 0.787 609 L CB -0.297 41.859 42.059 0.162 0.000 0.957 609 L HN -0.078 nan 8.230 nan 0.000 0.459 610 M N 0.262 119.967 119.600 0.175 0.000 2.106 610 M HA -0.180 4.301 4.480 0.000 0.000 0.259 610 M C 2.574 178.963 176.300 0.148 0.000 1.068 610 M CA 2.059 57.460 55.300 0.168 0.000 1.100 610 M CB -1.692 30.950 32.600 0.069 0.000 1.351 610 M HN 0.625 nan 8.290 nan 0.000 0.404 611 S N -1.012 114.741 115.700 0.089 0.000 2.461 611 S HA -0.046 4.424 4.470 0.000 0.000 0.228 611 S C 1.875 176.509 174.600 0.056 0.000 1.005 611 S CA 0.577 58.818 58.200 0.067 0.000 0.942 611 S CB -0.315 62.908 63.200 0.038 0.000 0.776 611 S HN 0.444 nan 8.310 nan 0.000 0.514 612 K N 0.062 120.471 120.400 0.016 0.000 2.147 612 K HA 0.004 4.324 4.320 0.000 0.000 0.205 612 K C 1.273 177.812 176.600 -0.100 0.000 1.049 612 K CA 1.558 57.796 56.287 -0.082 0.000 0.936 612 K CB -0.249 32.148 32.500 -0.172 0.000 0.722 612 K HN 0.462 nan 8.250 nan 0.000 0.446 613 F N 1.038 121.034 119.950 0.076 0.000 2.222 613 F HA -0.012 4.515 4.527 0.000 0.000 0.285 613 F C 1.450 177.309 175.800 0.099 0.000 1.068 613 F CA 0.406 58.442 58.000 0.060 0.000 1.265 613 F CB -0.195 38.716 39.000 -0.147 0.000 1.087 613 F HN -0.155 nan 8.300 nan 0.000 0.511 614 K N 0.000 120.544 120.400 0.240 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.371 56.287 0.140 0.000 0.838 614 K CB 0.000 32.550 32.500 0.084 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543