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_F 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 0.000 176.389 176.600 -0.352 0.000 0.988 417 K CA 0.000 56.089 56.287 -0.331 0.000 0.838 417 K CB 0.000 32.236 32.500 -0.440 0.000 1.064 418 L N 3.040 124.054 121.223 -0.348 0.000 2.376 418 L HA 0.131 4.475 4.340 0.007 0.000 0.219 418 L C 0.653 177.545 176.870 0.035 0.000 1.133 418 L CA 1.140 55.948 54.840 -0.053 0.000 0.816 418 L CB -1.461 40.707 42.059 0.182 0.000 0.933 418 L HN 0.541 nan 8.230 nan 0.000 0.449 419 F N -1.100 118.880 119.950 0.050 0.000 2.598 419 F HA 0.700 5.230 4.527 0.006 0.000 0.327 419 F C -0.033 175.779 175.800 0.019 0.000 1.057 419 F CA -1.828 56.194 58.000 0.038 0.000 0.957 419 F CB 0.544 39.565 39.000 0.035 0.000 1.278 419 F HN -0.305 nan 8.300 nan 0.000 0.484 420 I N 0.435 121.127 120.570 0.204 0.000 2.359 420 I HA 0.306 4.480 4.170 0.007 0.000 0.294 420 I C 0.948 177.163 176.117 0.164 0.000 0.987 420 I CA -0.493 60.878 61.300 0.119 0.000 1.225 420 I CB 1.867 39.903 38.000 0.060 0.000 1.366 420 I HN 0.881 nan 8.210 nan 0.000 0.466 421 T N 0.407 115.043 114.554 0.137 0.000 3.107 421 T HA 0.258 4.613 4.350 0.007 0.000 0.249 421 T C 0.372 175.089 174.700 0.028 0.000 1.096 421 T CA 0.172 62.341 62.100 0.115 0.000 1.012 421 T CB -0.026 68.916 68.868 0.124 0.000 0.977 421 T HN 0.718 nan 8.240 nan 0.000 0.527 422 E N -0.782 119.422 120.200 0.006 0.000 2.375 422 E HA 0.495 4.850 4.350 0.007 0.000 0.280 422 E C -0.321 176.262 176.600 -0.029 0.000 0.972 422 E CA -0.222 56.165 56.400 -0.022 0.000 0.782 422 E CB 1.567 31.269 29.700 0.002 0.000 1.229 422 E HN 0.484 nan 8.360 nan 0.000 0.439 423 G N 1.051 109.819 108.800 -0.054 0.000 2.685 423 G HA2 -0.227 3.738 3.960 0.007 0.000 0.387 423 G HA3 -0.227 3.738 3.960 0.007 0.000 0.387 423 G C -1.726 173.127 174.900 -0.078 0.000 1.324 423 G CA -0.594 44.511 45.100 0.008 0.000 0.878 423 G HN 0.365 nan 8.290 nan 0.000 0.527 424 Y N 1.606 121.917 120.300 0.017 0.000 2.350 424 Y HA 0.590 5.145 4.550 0.008 0.000 0.338 424 Y C 0.678 176.588 175.900 0.016 0.000 0.961 424 Y CA -0.392 57.717 58.100 0.016 0.000 1.100 424 Y CB 1.985 40.451 38.460 0.010 0.000 1.179 424 Y HN 0.713 nan 8.280 nan 0.000 0.454 425 E N 1.344 121.637 120.200 0.155 0.000 2.445 425 E HA 0.577 4.931 4.350 0.007 0.000 0.273 425 E C -1.531 175.130 176.600 0.102 0.000 0.961 425 E CA -1.246 55.226 56.400 0.121 0.000 0.807 425 E CB 2.405 32.151 29.700 0.076 0.000 1.362 425 E HN 0.196 nan 8.360 nan 0.000 0.453 426 V N 0.807 120.766 119.914 0.075 0.000 2.607 426 V HA 0.353 4.477 4.120 0.007 0.000 0.289 426 V C 1.240 177.362 176.094 0.047 0.000 1.053 426 V CA 1.069 63.404 62.300 0.058 0.000 0.996 426 V CB 0.774 32.623 31.823 0.044 0.000 0.995 426 V HN 1.036 nan 8.190 nan 0.000 0.476 427 G N 4.256 113.081 108.800 0.041 0.000 2.212 427 G HA2 -0.309 3.656 3.960 0.007 0.000 0.267 427 G HA3 -0.309 3.656 3.960 0.007 0.000 0.267 427 G C 0.307 175.222 174.900 0.026 0.000 1.002 427 G CA 0.857 45.975 45.100 0.031 0.000 0.729 427 G HN 0.679 nan 8.290 nan 0.000 0.517 428 R N -0.696 119.824 120.500 0.034 0.000 2.473 428 R HA 0.618 4.962 4.340 0.007 0.000 0.303 428 R C -0.843 175.477 176.300 0.033 0.000 1.002 428 R CA -0.439 55.682 56.100 0.035 0.000 0.884 428 R CB 1.841 32.167 30.300 0.043 0.000 1.173 428 R HN 0.116 nan 8.270 nan 0.000 0.464 429 V N 3.114 123.045 119.914 0.029 0.000 2.962 429 V HA 0.396 4.520 4.120 0.007 0.000 0.313 429 V C -0.779 175.324 176.094 0.016 0.000 1.099 429 V CA -1.088 61.222 62.300 0.017 0.000 0.971 429 V CB 2.587 34.419 31.823 0.015 0.000 1.028 429 V HN 0.689 nan 8.190 nan 0.000 0.430 430 N N 2.704 121.397 118.700 -0.012 0.000 2.589 430 N HA 0.371 5.115 4.740 0.007 0.000 0.232 430 N C 0.311 175.782 175.510 -0.065 0.000 1.015 430 N CA 0.119 53.143 53.050 -0.044 0.000 0.931 430 N CB 1.782 40.218 38.487 -0.084 0.000 1.150 430 N HN 0.904 nan 8.380 nan 0.000 0.512 431 G N 0.939 109.710 108.800 -0.049 0.000 2.489 431 G HA2 0.568 4.532 3.960 0.007 0.000 0.271 431 G HA3 0.568 4.532 3.960 0.007 0.000 0.271 431 G C -0.322 174.512 174.900 -0.110 0.000 1.427 431 G CA -0.211 44.852 45.100 -0.061 0.000 1.057 431 G HN 0.404 nan 8.290 nan 0.000 0.532 432 L N -1.326 119.830 121.223 -0.113 0.000 2.556 432 L HA 0.656 5.000 4.340 0.007 0.000 0.257 432 L C -0.109 176.687 176.870 -0.122 0.000 0.955 432 L CA -0.644 54.121 54.840 -0.125 0.000 0.850 432 L CB 2.013 44.009 42.059 -0.105 0.000 1.398 432 L HN 0.909 nan 8.230 nan 0.000 0.412 433 A N 1.388 124.134 122.820 -0.124 0.000 2.573 433 A HA 0.830 5.154 4.320 0.007 0.000 0.310 433 A C -1.690 175.842 177.584 -0.087 0.000 1.142 433 A CA -0.106 51.859 52.037 -0.120 0.000 0.620 433 A CB 1.520 20.411 19.000 -0.182 0.000 1.382 433 A HN 0.796 nan 8.150 nan 0.000 0.545 434 V N -0.861 119.008 119.914 -0.075 0.000 2.789 434 V HA 0.775 4.900 4.120 0.007 0.000 0.311 434 V C -0.298 175.783 176.094 -0.022 0.000 1.073 434 V CA -0.485 61.790 62.300 -0.041 0.000 0.921 434 V CB 1.378 33.182 31.823 -0.031 0.000 1.009 434 V HN 1.518 nan 8.190 nan 0.000 0.426 435 I N 3.371 123.942 120.570 0.002 0.000 2.379 435 I HA 0.725 4.899 4.170 0.007 0.000 0.290 435 I C 1.316 177.439 176.117 0.010 0.000 1.063 435 I CA 0.593 61.905 61.300 0.019 0.000 1.351 435 I CB 0.467 38.492 38.000 0.042 0.000 1.410 435 I HN 1.170 nan 8.210 nan 0.000 0.505 436 G N 5.363 114.168 108.800 0.008 0.000 2.990 436 G HA2 -0.451 3.514 3.960 0.007 0.000 0.359 436 G HA3 -0.451 3.514 3.960 0.007 0.000 0.359 436 G C 1.050 175.950 174.900 -0.001 0.000 0.951 436 G CA 1.293 46.395 45.100 0.003 0.000 0.794 436 G HN 0.808 nan 8.290 nan 0.000 0.982 437 E N -0.444 119.757 120.200 0.002 0.000 2.041 437 E HA -0.142 4.213 4.350 0.007 0.000 0.227 437 E C 2.802 179.402 176.600 -0.001 0.000 1.039 437 E CA 2.123 58.523 56.400 0.001 0.000 0.904 437 E CB -0.859 28.842 29.700 0.003 0.000 0.808 437 E HN 0.414 nan 8.360 nan 0.000 0.510 438 S N -1.654 114.047 115.700 0.002 0.000 2.613 438 S HA 0.419 4.894 4.470 0.007 0.000 0.235 438 S C 0.239 174.839 174.600 0.000 0.000 1.073 438 S CA 0.316 58.517 58.200 0.001 0.000 0.899 438 S CB 0.090 63.292 63.200 0.004 0.000 0.818 438 S HN 0.442 nan 8.310 nan 0.000 0.484 439 A N 1.191 124.013 122.820 0.004 0.000 2.445 439 A HA 0.597 4.921 4.320 0.007 0.000 0.242 439 A C 0.565 178.148 177.584 -0.001 0.000 1.075 439 A CA 0.309 52.350 52.037 0.007 0.000 0.777 439 A CB -0.144 18.865 19.000 0.015 0.000 1.013 439 A HN 0.501 nan 8.150 nan 0.000 0.493 440 G N 0.081 108.879 108.800 -0.003 0.000 2.400 440 G HA2 0.663 4.627 3.960 0.007 0.000 0.333 440 G HA3 0.663 4.627 3.960 0.007 0.000 0.333 440 G C -0.415 174.474 174.900 -0.019 0.000 1.143 440 G CA -0.331 44.758 45.100 -0.019 0.000 0.914 440 G HN 1.361 nan 8.290 nan 0.000 0.480 441 I N -1.791 118.755 120.570 -0.041 0.000 3.181 441 I HA 0.627 4.801 4.170 0.007 0.000 0.311 441 I C -1.017 175.036 176.117 -0.107 0.000 1.287 441 I CA -1.394 59.883 61.300 -0.037 0.000 0.958 441 I CB 1.881 39.906 38.000 0.042 0.000 1.294 441 I HN 0.280 nan 8.210 nan 0.000 0.467 442 V N 2.959 122.778 119.914 -0.157 0.000 2.509 442 V HA 0.373 4.497 4.120 0.007 0.000 0.284 442 V C -0.419 175.573 176.094 -0.170 0.000 1.047 442 V CA -0.383 61.738 62.300 -0.298 0.000 0.952 442 V CB 1.449 32.813 31.823 -0.764 0.000 0.988 442 V HN 0.525 nan 8.190 nan 0.000 0.469 443 L N 8.598 129.715 121.223 -0.176 0.000 2.433 443 L HA 0.555 4.899 4.340 0.007 0.000 0.256 443 L C -2.447 174.408 176.870 -0.026 0.000 1.063 443 L CA -2.073 52.650 54.840 -0.195 0.000 0.922 443 L CB 1.497 43.340 42.059 -0.360 0.000 1.238 443 L HN 0.383 nan 8.230 nan 0.000 0.466 444 P HA 0.105 nan 4.420 nan 0.000 0.261 444 P C -0.406 177.005 177.300 0.186 0.000 1.203 444 P CA 0.277 63.476 63.100 0.165 0.000 0.767 444 P CB 0.267 32.128 31.700 0.268 0.000 0.785 445 I N 3.701 124.345 120.570 0.123 0.000 3.062 445 I HA 0.582 4.757 4.170 0.007 0.000 0.318 445 I C 0.758 176.882 176.117 0.011 0.000 1.026 445 I CA -1.332 59.992 61.300 0.040 0.000 1.096 445 I CB 0.496 38.495 38.000 -0.001 0.000 1.348 445 I HN 0.246 nan 8.210 nan 0.000 0.543 446 I N 0.505 121.044 120.570 -0.052 0.000 2.731 446 I HA 0.655 4.830 4.170 0.007 0.000 0.289 446 I C -0.828 175.257 176.117 -0.054 0.000 1.399 446 I CA -0.668 60.618 61.300 -0.024 0.000 1.048 446 I CB 1.878 39.873 38.000 -0.008 0.000 1.345 446 I HN 0.730 nan 8.210 nan 0.000 0.425 447 A N 4.212 127.020 122.820 -0.021 0.000 2.402 447 A HA 0.836 5.160 4.320 0.007 0.000 0.291 447 A C -0.960 176.641 177.584 0.028 0.000 1.051 447 A CA -0.474 51.555 52.037 -0.013 0.000 0.716 447 A CB 1.276 20.261 19.000 -0.024 0.000 1.223 447 A HN 0.754 nan 8.150 nan 0.000 0.425 448 E N 0.488 120.734 120.200 0.077 0.000 2.263 448 E HA 0.647 5.002 4.350 0.007 0.000 0.264 448 E C -0.752 175.935 176.600 0.146 0.000 0.923 448 E CA -1.102 55.359 56.400 0.102 0.000 0.802 448 E CB 2.644 32.403 29.700 0.098 0.000 1.228 448 E HN 0.684 nan 8.360 nan 0.000 0.417 449 V N -1.323 118.654 119.914 0.105 0.000 2.604 449 V HA 0.784 4.909 4.120 0.007 0.000 0.305 449 V C -0.344 175.812 176.094 0.105 0.000 1.043 449 V CA -0.672 61.677 62.300 0.081 0.000 0.888 449 V CB 1.339 33.180 31.823 0.031 0.000 0.995 449 V HN 0.837 nan 8.190 nan 0.000 0.429 450 T N 1.597 116.228 114.554 0.128 0.000 2.906 450 T HA 0.743 5.097 4.350 0.007 0.000 0.295 450 T C -3.049 171.687 174.700 0.061 0.000 1.061 450 T CA -2.153 60.009 62.100 0.103 0.000 1.000 450 T CB 2.211 71.165 68.868 0.143 0.000 1.103 450 T HN 0.715 nan 8.240 nan 0.000 0.486 451 P HA 0.135 nan 4.420 nan 0.000 0.271 451 P C 1.124 178.437 177.300 0.022 0.000 1.218 451 P CA -0.269 62.844 63.100 0.021 0.000 0.780 451 P CB 0.910 32.621 31.700 0.017 0.000 0.901 452 S N 4.025 119.729 115.700 0.006 0.000 2.423 452 S HA -0.112 4.362 4.470 0.007 0.000 0.231 452 S C 1.209 175.814 174.600 0.009 0.000 1.014 452 S CA 0.761 58.962 58.200 0.002 0.000 0.965 452 S CB -1.175 62.018 63.200 -0.012 0.000 0.785 452 S HN 0.737 nan 8.310 nan 0.000 0.495 458 G N 3.941 112.727 108.800 -0.023 0.000 2.215 458 G HA2 -0.092 3.873 3.960 0.007 0.000 0.266 458 G HA3 -0.092 3.873 3.960 0.007 0.000 0.266 458 G C -0.263 174.614 174.900 -0.039 0.000 0.831 458 G CA 0.345 45.423 45.100 -0.037 0.000 1.010 458 G HN 0.319 nan 8.290 nan 0.000 0.346 459 R N 1.852 122.324 120.500 -0.047 0.000 2.404 459 R HA 0.426 4.770 4.340 0.007 0.000 0.291 459 R C -0.202 176.052 176.300 -0.077 0.000 1.025 459 R CA -0.972 55.101 56.100 -0.045 0.000 0.991 459 R CB 1.488 31.769 30.300 -0.032 0.000 1.053 459 R HN 0.251 nan 8.270 nan 0.000 0.479 460 V N 3.929 123.806 119.914 -0.061 0.000 2.732 460 V HA 0.383 4.508 4.120 0.007 0.000 0.297 460 V C 0.416 176.474 176.094 -0.060 0.000 1.060 460 V CA -0.265 61.989 62.300 -0.076 0.000 1.038 460 V CB 0.915 32.711 31.823 -0.045 0.000 1.003 460 V HN 0.604 nan 8.190 nan 0.000 0.481 461 I N 2.309 122.836 120.570 -0.071 0.000 2.656 461 I HA 0.868 5.042 4.170 0.007 0.000 0.292 461 I C -0.365 175.756 176.117 0.007 0.000 1.144 461 I CA -0.654 60.640 61.300 -0.009 0.000 1.038 461 I CB 2.104 40.127 38.000 0.039 0.000 1.244 461 I HN 0.795 nan 8.210 nan 0.000 0.420 462 A N 2.928 125.765 122.820 0.028 0.000 2.586 462 A HA 0.761 5.086 4.320 0.007 0.000 0.298 462 A C -0.695 176.931 177.584 0.070 0.000 1.013 462 A CA -0.324 51.726 52.037 0.022 0.000 0.707 462 A CB 1.521 20.517 19.000 -0.007 0.000 1.276 462 A HN 0.827 nan 8.150 nan 0.000 0.414 463 T N -1.074 113.538 114.554 0.096 0.000 2.831 463 T HA 1.019 5.373 4.350 0.007 0.000 0.287 463 T C 0.680 175.479 174.700 0.164 0.000 1.070 463 T CA 0.221 62.387 62.100 0.110 0.000 1.010 463 T CB 1.102 70.019 68.868 0.080 0.000 1.264 463 T HN 2.898 nan 8.240 nan 0.000 0.532 464 G N 0.584 109.463 108.800 0.132 0.000 2.660 464 G HA2 -0.089 3.876 3.960 0.007 0.000 0.247 464 G HA3 -0.089 3.876 3.960 0.007 0.000 0.247 464 G C 0.252 175.228 174.900 0.126 0.000 1.328 464 G CA -0.084 45.103 45.100 0.145 0.000 0.884 464 G HN 0.785 nan 8.290 nan 0.000 0.531 465 R N -0.502 120.062 120.500 0.106 0.000 2.153 465 R HA 0.151 4.496 4.340 0.007 0.000 0.218 465 R C 2.447 178.759 176.300 0.021 0.000 1.072 465 R CA 1.125 57.259 56.100 0.056 0.000 0.990 465 R CB -0.695 29.634 30.300 0.048 0.000 0.889 465 R HN 0.505 nan 8.270 nan 0.000 0.452 466 L N 2.169 123.387 121.223 -0.008 0.000 2.627 466 L HA 0.015 4.359 4.340 0.007 0.000 0.233 466 L C 2.371 179.334 176.870 0.154 0.000 1.144 466 L CA 0.192 54.940 54.840 -0.154 0.000 0.892 466 L CB -0.380 41.113 42.059 -0.943 0.000 1.039 466 L HN 0.233 nan 8.230 nan 0.000 0.442 467 Q N 0.743 120.660 119.800 0.194 0.000 2.297 467 Q HA -0.282 4.062 4.340 0.007 0.000 0.208 467 Q C 1.774 177.873 176.000 0.164 0.000 0.981 467 Q CA 2.122 58.058 55.803 0.221 0.000 0.876 467 Q CB 0.052 28.876 28.738 0.143 0.000 0.921 467 Q HN 0.489 nan 8.270 nan 0.000 0.446 468 E N 0.331 120.595 120.200 0.107 0.000 2.340 468 E HA 0.015 4.370 4.350 0.007 0.000 0.198 468 E C 1.781 178.423 176.600 0.070 0.000 0.961 468 E CA 0.363 56.806 56.400 0.073 0.000 0.905 468 E CB 0.141 29.868 29.700 0.044 0.000 0.884 468 E HN 0.463 nan 8.360 nan 0.000 0.491 469 I N 1.106 121.713 120.570 0.061 0.000 2.530 469 I HA -0.184 3.990 4.170 0.007 0.000 0.257 469 I C 2.165 178.371 176.117 0.148 0.000 1.179 469 I CA 1.295 62.629 61.300 0.056 0.000 1.440 469 I CB -1.778 36.204 38.000 -0.030 0.000 1.087 469 I HN 0.169 nan 8.210 nan 0.000 0.440 470 A N 2.133 125.102 122.820 0.247 0.000 1.854 470 A HA -0.134 4.191 4.320 0.007 0.000 0.214 470 A C 2.506 180.149 177.584 0.097 0.000 1.192 470 A CA 1.011 53.190 52.037 0.237 0.000 0.611 470 A CB -0.441 18.686 19.000 0.211 0.000 0.832 470 A HN 0.354 nan 8.150 nan 0.000 0.442 471 R N 0.103 120.647 120.500 0.072 0.000 2.115 471 R HA -0.120 4.224 4.340 0.007 0.000 0.230 471 R C 1.965 178.281 176.300 0.028 0.000 1.111 471 R CA 1.616 57.736 56.100 0.035 0.000 0.976 471 R CB -0.340 29.977 30.300 0.029 0.000 0.870 471 R HN 0.813 nan 8.270 nan 0.000 0.445 472 E N 1.365 121.586 120.200 0.036 0.000 2.102 472 E HA 0.067 4.421 4.350 0.007 0.000 0.190 472 E C 2.011 178.627 176.600 0.028 0.000 0.971 472 E CA 0.836 57.252 56.400 0.026 0.000 0.821 472 E CB -0.467 29.246 29.700 0.022 0.000 0.777 472 E HN 0.136 nan 8.360 nan 0.000 0.460 473 A N 1.632 124.476 122.820 0.041 0.000 1.859 473 A HA -0.224 4.101 4.320 0.007 0.000 0.218 473 A C 2.585 180.189 177.584 0.034 0.000 1.209 473 A CA 2.387 54.450 52.037 0.043 0.000 0.639 473 A CB -1.302 17.736 19.000 0.064 0.000 0.835 473 A HN 0.188 nan 8.150 nan 0.000 0.450 474 V N -0.286 119.646 119.914 0.030 0.000 2.469 474 V HA -0.315 3.810 4.120 0.007 0.000 0.251 474 V C 2.583 178.681 176.094 0.007 0.000 1.064 474 V CA 2.359 64.668 62.300 0.014 0.000 1.066 474 V CB -0.603 31.219 31.823 -0.002 0.000 0.667 474 V HN 0.700 nan 8.190 nan 0.000 0.461 475 M N -0.389 119.215 119.600 0.007 0.000 2.254 475 M HA -0.095 4.390 4.480 0.007 0.000 0.265 475 M C 1.931 178.230 176.300 -0.002 0.000 1.066 475 M CA 1.316 56.616 55.300 -0.001 0.000 1.123 475 M CB -0.196 32.403 32.600 -0.001 0.000 1.388 475 M HN 0.450 nan 8.290 nan 0.000 0.425 476 N N 0.730 119.433 118.700 0.005 0.000 2.027 476 N HA -0.207 4.538 4.740 0.007 0.000 0.185 476 N C 1.540 177.054 175.510 0.007 0.000 1.101 476 N CA 1.473 54.526 53.050 0.006 0.000 0.903 476 N CB -1.282 37.212 38.487 0.012 0.000 1.041 476 N HN 0.258 nan 8.380 nan 0.000 0.430 477 V N 0.697 120.624 119.914 0.022 0.000 2.446 477 V HA -0.387 3.738 4.120 0.007 0.000 0.239 477 V C 2.230 178.333 176.094 0.015 0.000 1.156 477 V CA 3.323 65.643 62.300 0.033 0.000 1.078 477 V CB -1.111 30.738 31.823 0.044 0.000 0.997 477 V HN 0.738 nan 8.190 nan 0.000 0.464 478 S N -0.982 114.715 115.700 -0.005 0.000 2.501 478 S HA 0.233 4.707 4.470 0.007 0.000 0.220 478 S C 1.941 176.505 174.600 -0.060 0.000 0.997 478 S CA 1.339 59.524 58.200 -0.026 0.000 0.919 478 S CB 0.042 63.228 63.200 -0.023 0.000 0.778 478 S HN 1.328 nan 8.310 nan 0.000 0.523 479 A N 3.397 126.180 122.820 -0.061 0.000 1.873 479 A HA -0.193 4.131 4.320 0.007 0.000 0.219 479 A C 2.221 179.709 177.584 -0.160 0.000 1.269 479 A CA 2.177 54.155 52.037 -0.098 0.000 0.671 479 A CB -1.251 17.703 19.000 -0.077 0.000 0.842 479 A HN 0.893 nan 8.150 nan 0.000 0.460 480 I N -1.645 118.848 120.570 -0.128 0.000 2.252 480 I HA -0.167 4.007 4.170 0.007 0.000 0.245 480 I C 2.227 178.254 176.117 -0.150 0.000 1.102 480 I CA 1.708 62.902 61.300 -0.177 0.000 1.385 480 I CB -0.205 37.807 38.000 0.020 0.000 1.064 480 I HN 0.399 nan 8.210 nan 0.000 0.414 481 I N 1.073 121.617 120.570 -0.043 0.000 2.127 481 I HA -0.311 3.864 4.170 0.007 0.000 0.241 481 I C 2.727 178.815 176.117 -0.048 0.000 1.075 481 I CA 1.609 62.909 61.300 -0.000 0.000 1.334 481 I CB -0.541 37.471 38.000 0.021 0.000 1.040 481 I HN 0.293 nan 8.210 nan 0.000 0.405 482 K N 1.071 121.424 120.400 -0.078 0.000 1.987 482 K HA -0.298 4.026 4.320 0.007 0.000 0.216 482 K C 2.208 178.700 176.600 -0.181 0.000 1.051 482 K CA 2.264 58.490 56.287 -0.103 0.000 0.942 482 K CB -0.238 32.201 32.500 -0.102 0.000 0.722 482 K HN 0.143 nan 8.250 nan 0.000 0.444 483 K N -0.499 119.723 120.400 -0.297 0.000 2.147 483 K HA -0.161 4.164 4.320 0.007 0.000 0.205 483 K C 1.595 177.786 176.600 -0.680 0.000 1.049 483 K CA 1.474 57.456 56.287 -0.508 0.000 0.936 483 K CB -0.079 32.047 32.500 -0.623 0.000 0.722 483 K HN 0.145 nan 8.250 nan 0.000 0.446 484 Y N -0.249 119.804 120.300 -0.412 0.000 2.462 484 Y HA 0.259 4.813 4.550 0.006 0.000 0.261 484 Y C 0.904 176.530 175.900 -0.456 0.000 1.146 484 Y CA 0.205 57.912 58.100 -0.654 0.000 1.283 484 Y CB 0.801 38.450 38.460 -1.352 0.000 1.090 484 Y HN 0.088 nan 8.280 nan 0.000 0.526 485 T N -2.702 111.757 114.554 -0.159 0.000 2.676 485 T HA 0.397 4.751 4.350 0.007 0.000 0.299 485 T C 1.091 175.807 174.700 0.026 0.000 1.657 485 T CA -0.163 61.949 62.100 0.020 0.000 0.985 485 T CB -0.206 68.803 68.868 0.235 0.000 1.926 485 T HN 0.162 nan 8.240 nan 0.000 0.456 486 G N 1.929 110.776 108.800 0.079 0.000 3.035 486 G HA2 -0.023 3.941 3.960 0.007 0.000 0.201 486 G HA3 -0.023 3.941 3.960 0.007 0.000 0.201 486 G C 0.024 174.935 174.900 0.018 0.000 1.154 486 G CA 1.052 46.183 45.100 0.051 0.000 0.836 486 G HN 0.830 nan 8.290 nan 0.000 0.935 487 R N 0.403 120.914 120.500 0.018 0.000 2.674 487 R HA 0.459 4.803 4.340 0.007 0.000 0.266 487 R C -0.931 175.363 176.300 -0.010 0.000 1.016 487 R CA -1.139 54.964 56.100 0.004 0.000 1.062 487 R CB 0.127 30.433 30.300 0.010 0.000 1.142 487 R HN 0.465 nan 8.270 nan 0.000 0.517 488 D N 0.897 121.288 120.400 -0.015 0.000 2.302 488 D HA 0.095 4.740 4.640 0.007 0.000 0.248 488 D C 1.096 177.386 176.300 -0.016 0.000 1.094 488 D CA -0.520 53.467 54.000 -0.021 0.000 0.897 488 D CB 0.831 41.617 40.800 -0.023 0.000 1.200 488 D HN 0.446 nan 8.370 nan 0.000 0.429 489 I N 1.044 121.602 120.570 -0.020 0.000 3.968 489 I HA 0.047 4.221 4.170 0.007 0.000 0.328 489 I C 1.482 177.584 176.117 -0.025 0.000 1.290 489 I CA 0.263 61.550 61.300 -0.021 0.000 1.163 489 I CB -1.516 36.471 38.000 -0.021 0.000 1.024 489 I HN 0.327 nan 8.210 nan 0.000 0.413 490 S N 2.273 117.959 115.700 -0.023 0.000 2.382 490 S HA -0.178 4.297 4.470 0.007 0.000 0.228 490 S C 1.534 176.123 174.600 -0.020 0.000 1.027 490 S CA 1.199 59.385 58.200 -0.022 0.000 0.991 490 S CB -0.966 62.222 63.200 -0.020 0.000 0.823 490 S HN 0.522 nan 8.310 nan 0.000 0.469 491 N N 1.236 119.926 118.700 -0.016 0.000 2.430 491 N HA 0.046 4.790 4.740 0.007 0.000 0.186 491 N C 0.511 176.014 175.510 -0.012 0.000 1.032 491 N CA 0.983 54.026 53.050 -0.012 0.000 0.893 491 N CB -0.295 38.187 38.487 -0.008 0.000 0.957 491 N HN 0.539 nan 8.380 nan 0.000 0.442 492 M N -0.238 119.350 119.600 -0.020 0.000 2.761 492 M HA 0.250 4.735 4.480 0.007 0.000 0.305 492 M C -1.025 175.244 176.300 -0.051 0.000 1.235 492 M CA -0.747 54.538 55.300 -0.024 0.000 0.850 492 M CB 2.177 34.764 32.600 -0.023 0.000 1.744 492 M HN -0.275 nan 8.290 nan 0.000 0.480 493 D N 1.309 121.665 120.400 -0.073 0.000 2.256 493 D HA 0.375 5.020 4.640 0.007 0.000 0.240 493 D C -1.231 174.842 176.300 -0.379 0.000 1.062 493 D CA -0.146 53.743 54.000 -0.184 0.000 0.832 493 D CB 2.146 42.855 40.800 -0.153 0.000 1.135 493 D HN 0.164 nan 8.370 nan 0.000 0.484 494 V N 4.969 124.664 119.914 -0.365 0.000 2.364 494 V HA 0.134 4.258 4.120 0.007 0.000 0.272 494 V C 0.042 175.877 176.094 -0.431 0.000 1.036 494 V CA -0.542 61.561 62.300 -0.329 0.000 0.880 494 V CB 0.672 32.410 31.823 -0.142 0.000 0.991 494 V HN 0.447 nan 8.190 nan 0.000 0.460 495 H N 5.888 124.937 119.070 -0.034 0.000 2.541 495 H HA 0.496 5.054 4.556 0.003 0.000 0.316 495 H C -0.797 174.481 175.328 -0.084 0.000 1.043 495 H CA -0.769 55.250 56.048 -0.048 0.000 1.232 495 H CB 1.896 31.637 29.762 -0.034 0.000 1.406 495 H HN 0.321 nan 8.280 nan 0.000 0.469 496 I N 3.578 124.125 120.570 -0.039 0.000 2.406 496 I HA 0.195 4.370 4.170 0.007 0.000 0.290 496 I C -0.023 175.948 176.117 -0.244 0.000 0.999 496 I CA -0.491 60.695 61.300 -0.191 0.000 1.124 496 I CB 1.885 39.729 38.000 -0.260 0.000 1.289 496 I HN 0.545 nan 8.210 nan 0.000 0.441 497 Q N 5.501 125.122 119.800 -0.298 0.000 2.372 497 Q HA 0.501 4.845 4.340 0.007 0.000 0.273 497 Q C -1.520 174.251 176.000 -0.381 0.000 1.078 497 Q CA -0.739 54.918 55.803 -0.244 0.000 0.806 497 Q CB 2.921 31.626 28.738 -0.055 0.000 1.332 497 Q HN 0.318 nan 8.270 nan 0.000 0.435 498 F N 0.720 120.740 119.950 0.117 0.000 2.390 498 F HA 0.193 4.726 4.527 0.011 0.000 0.361 498 F C 0.516 176.479 175.800 0.271 0.000 1.124 498 F CA -0.916 57.185 58.000 0.169 0.000 1.149 498 F CB 0.718 39.798 39.000 0.134 0.000 1.160 498 F HN 0.198 nan 8.300 nan 0.000 0.501 499 V N 5.024 125.155 119.914 0.361 0.000 2.415 499 V HA 0.363 4.488 4.120 0.007 0.000 0.252 499 V C 0.816 177.092 176.094 0.303 0.000 1.043 499 V CA 1.180 63.635 62.300 0.258 0.000 1.149 499 V CB -0.938 31.005 31.823 0.200 0.000 1.143 499 V HN 1.112 nan 8.190 nan 0.000 0.478 500 G N 4.248 113.153 108.800 0.174 0.000 2.341 500 G HA2 0.079 4.043 3.960 0.007 0.000 0.196 500 G HA3 0.079 4.043 3.960 0.007 0.000 0.196 500 G C -0.212 174.604 174.900 -0.140 0.000 1.231 500 G CA -0.090 44.991 45.100 -0.031 0.000 1.155 500 G HN 1.184 nan 8.290 nan 0.000 0.529 501 T N -1.795 112.408 114.554 -0.586 0.000 2.952 501 T HA 0.676 5.030 4.350 0.007 0.000 0.305 501 T C -1.225 173.017 174.700 -0.763 0.000 1.064 501 T CA -0.313 61.530 62.100 -0.429 0.000 1.008 501 T CB 1.609 70.376 68.868 -0.168 0.000 1.078 501 T HN 1.064 nan 8.240 nan 0.000 0.459 502 Y N 1.664 121.976 120.300 0.019 0.000 2.578 502 Y HA 0.345 4.899 4.550 0.007 0.000 0.317 502 Y C 0.843 176.726 175.900 -0.028 0.000 0.940 502 Y CA -0.935 57.155 58.100 -0.018 0.000 1.174 502 Y CB 0.695 39.113 38.460 -0.070 0.000 1.198 502 Y HN 0.563 nan 8.280 nan 0.000 0.597 503 E N 1.444 121.671 120.200 0.044 0.000 2.606 503 E HA 0.021 4.375 4.350 0.007 0.000 0.248 503 E C 0.811 177.437 176.600 0.044 0.000 1.005 503 E CA 0.820 57.239 56.400 0.032 0.000 0.946 503 E CB 0.604 30.307 29.700 0.005 0.000 0.928 503 E HN 0.808 nan 8.360 nan 0.000 0.494 504 G N 2.631 111.451 108.800 0.033 0.000 2.354 504 G HA2 -0.225 3.740 3.960 0.007 0.000 0.278 504 G HA3 -0.225 3.740 3.960 0.007 0.000 0.278 504 G C -0.239 174.675 174.900 0.024 0.000 0.953 504 G CA 0.151 45.264 45.100 0.022 0.000 1.346 504 G HN 0.342 nan 8.290 nan 0.000 0.467 505 V N 1.476 121.396 119.914 0.011 0.000 2.612 505 V HA 0.413 4.537 4.120 0.007 0.000 0.301 505 V C 0.099 176.152 176.094 -0.067 0.000 1.059 505 V CA -0.879 61.410 62.300 -0.018 0.000 0.886 505 V CB 2.057 33.886 31.823 0.010 0.000 1.007 505 V HN 0.588 nan 8.190 nan 0.000 0.426 506 E N 2.914 123.072 120.200 -0.070 0.000 2.115 506 E HA 0.572 4.926 4.350 0.007 0.000 0.282 506 E C 0.442 176.973 176.600 -0.114 0.000 0.987 506 E CA -0.194 56.158 56.400 -0.080 0.000 0.797 506 E CB 1.545 31.213 29.700 -0.052 0.000 1.086 506 E HN 0.862 nan 8.360 nan 0.000 0.397 507 G N 3.329 112.039 108.800 -0.150 0.000 2.563 507 G HA2 0.095 4.060 3.960 0.007 0.000 0.283 507 G HA3 0.095 4.060 3.960 0.007 0.000 0.283 507 G C -0.404 174.438 174.900 -0.097 0.000 1.309 507 G CA -0.472 44.529 45.100 -0.167 0.000 1.022 507 G HN 0.553 nan 8.290 nan 0.000 0.501 508 D N -0.377 119.977 120.400 -0.076 0.000 2.163 508 D HA 0.417 5.061 4.640 0.007 0.000 0.248 508 D C 0.280 176.565 176.300 -0.024 0.000 1.035 508 D CA -0.149 53.825 54.000 -0.044 0.000 0.872 508 D CB 1.724 42.503 40.800 -0.036 0.000 1.183 508 D HN 0.149 nan 8.370 nan 0.000 0.445 509 S N 0.321 116.012 115.700 -0.015 0.000 2.580 509 S HA 0.280 4.755 4.470 0.007 0.000 0.266 509 S C 0.884 175.489 174.600 0.008 0.000 1.354 509 S CA 0.008 58.206 58.200 -0.002 0.000 1.008 509 S CB 0.705 63.904 63.200 -0.002 0.000 0.898 509 S HN 0.615 nan 8.310 nan 0.000 0.555 510 A N 1.844 124.674 122.820 0.017 0.000 2.642 510 A HA -0.174 4.151 4.320 0.007 0.000 0.307 510 A C 0.861 178.463 177.584 0.030 0.000 1.512 510 A CA 0.863 52.915 52.037 0.025 0.000 0.861 510 A CB -2.102 16.912 19.000 0.023 0.000 0.991 510 A HN 0.975 nan 8.150 nan 0.000 0.449 511 S N -0.798 114.921 115.700 0.032 0.000 2.810 511 S HA 0.080 4.554 4.470 0.007 0.000 0.329 511 S C 1.552 176.174 174.600 0.037 0.000 1.231 511 S CA 0.305 58.524 58.200 0.031 0.000 1.042 511 S CB -0.367 62.860 63.200 0.046 0.000 0.756 511 S HN 1.212 nan 8.310 nan 0.000 0.504 512 I N 3.646 124.232 120.570 0.027 0.000 2.394 512 I HA -0.081 4.093 4.170 0.007 0.000 0.251 512 I C 2.109 178.244 176.117 0.030 0.000 1.136 512 I CA 1.412 62.731 61.300 0.032 0.000 1.425 512 I CB -1.075 36.938 38.000 0.023 0.000 1.079 512 I HN 0.706 nan 8.210 nan 0.000 0.425 513 S N 2.009 117.723 115.700 0.022 0.000 2.399 513 S HA -0.127 4.347 4.470 0.007 0.000 0.231 513 S C 1.981 176.605 174.600 0.040 0.000 1.022 513 S CA 1.248 59.463 58.200 0.024 0.000 0.983 513 S CB -1.021 62.189 63.200 0.017 0.000 0.803 513 S HN 0.528 nan 8.310 nan 0.000 0.480 514 I N 2.172 122.776 120.570 0.056 0.000 2.226 514 I HA -0.151 4.023 4.170 0.007 0.000 0.245 514 I C 2.962 179.102 176.117 0.040 0.000 1.100 514 I CA 1.242 62.573 61.300 0.051 0.000 1.374 514 I CB -0.521 37.523 38.000 0.072 0.000 1.057 514 I HN 0.410 nan 8.210 nan 0.000 0.413 515 A N -0.004 122.844 122.820 0.047 0.000 1.873 515 A HA -0.180 4.144 4.320 0.007 0.000 0.215 515 A C 2.359 179.977 177.584 0.056 0.000 1.186 515 A CA 2.222 54.292 52.037 0.055 0.000 0.616 515 A CB -1.164 17.878 19.000 0.070 0.000 0.823 515 A HN 0.374 nan 8.150 nan 0.000 0.442 516 T N 0.768 115.351 114.554 0.048 0.000 2.685 516 T HA -0.184 4.171 4.350 0.007 0.000 0.268 516 T C 2.131 176.853 174.700 0.036 0.000 1.034 516 T CA 1.873 63.996 62.100 0.039 0.000 1.149 516 T CB -0.524 68.360 68.868 0.027 0.000 0.860 516 T HN 0.621 nan 8.240 nan 0.000 0.449 517 A N 0.714 123.553 122.820 0.031 0.000 1.902 517 A HA -0.031 4.293 4.320 0.007 0.000 0.217 517 A C 2.605 180.204 177.584 0.025 0.000 1.181 517 A CA 1.502 53.554 52.037 0.025 0.000 0.623 517 A CB -0.821 18.186 19.000 0.012 0.000 0.818 517 A HN 0.391 nan 8.150 nan 0.000 0.443 518 V N -0.321 119.609 119.914 0.027 0.000 2.346 518 V HA -0.165 3.959 4.120 0.007 0.000 0.244 518 V C 2.365 178.483 176.094 0.040 0.000 1.037 518 V CA 1.567 63.882 62.300 0.024 0.000 1.029 518 V CB -0.687 31.148 31.823 0.020 0.000 0.663 518 V HN 0.529 nan 8.190 nan 0.000 0.454 519 I N 0.309 120.914 120.570 0.058 0.000 2.069 519 I HA -0.331 3.844 4.170 0.007 0.000 0.237 519 I C 2.835 178.986 176.117 0.057 0.000 1.053 519 I CA 2.075 63.421 61.300 0.077 0.000 1.311 519 I CB -0.465 37.601 38.000 0.110 0.000 1.030 519 I HN 0.364 nan 8.210 nan 0.000 0.398 520 S N 0.291 116.018 115.700 0.045 0.000 2.390 520 S HA -0.372 4.103 4.470 0.007 0.000 0.234 520 S C 2.116 176.739 174.600 0.038 0.000 1.063 520 S CA 2.167 60.392 58.200 0.040 0.000 1.108 520 S CB -0.446 62.780 63.200 0.042 0.000 0.975 520 S HN 0.534 nan 8.310 nan 0.000 0.442 521 A N 0.417 123.258 122.820 0.036 0.000 1.969 521 A HA 0.114 4.439 4.320 0.007 0.000 0.218 521 A C 2.163 179.767 177.584 0.033 0.000 1.169 521 A CA 1.310 53.367 52.037 0.034 0.000 0.635 521 A CB -0.622 18.397 19.000 0.032 0.000 0.810 521 A HN 0.642 nan 8.150 nan 0.000 0.445 522 I N -0.443 120.148 120.570 0.035 0.000 2.493 522 I HA -0.154 4.020 4.170 0.007 0.000 0.254 522 I C 1.533 177.671 176.117 0.036 0.000 1.160 522 I CA 1.154 62.475 61.300 0.035 0.000 1.445 522 I CB 0.037 38.060 38.000 0.039 0.000 1.086 522 I HN 0.342 nan 8.210 nan 0.000 0.433 523 E N 0.245 120.468 120.200 0.038 0.000 2.583 523 E HA 0.167 4.521 4.350 0.007 0.000 0.213 523 E C 0.841 177.456 176.600 0.025 0.000 0.989 523 E CA 0.242 56.663 56.400 0.034 0.000 0.991 523 E CB 0.705 30.429 29.700 0.040 0.000 1.040 523 E HN 0.348 nan 8.360 nan 0.000 0.481 524 G N 2.685 111.501 108.800 0.027 0.000 2.306 524 G HA2 -0.265 3.699 3.960 0.007 0.000 0.274 524 G HA3 -0.265 3.699 3.960 0.007 0.000 0.274 524 G C -0.007 174.904 174.900 0.019 0.000 0.890 524 G CA 0.493 45.607 45.100 0.024 0.000 1.298 524 G HN 0.250 nan 8.290 nan 0.000 0.445 525 I N 1.896 122.480 120.570 0.023 0.000 2.439 525 I HA 0.272 4.447 4.170 0.007 0.000 0.283 525 I C -2.187 173.954 176.117 0.040 0.000 1.023 525 I CA -2.553 58.755 61.300 0.014 0.000 1.100 525 I CB 2.528 40.531 38.000 0.005 0.000 1.238 525 I HN -0.024 nan 8.210 nan 0.000 0.445 526 P HA 0.112 nan 4.420 nan 0.000 0.269 526 P C -0.680 176.782 177.300 0.270 0.000 1.209 526 P CA -0.157 63.025 63.100 0.136 0.000 0.776 526 P CB 0.672 32.447 31.700 0.124 0.000 0.876 527 V N 1.543 121.605 119.914 0.246 0.000 2.612 527 V HA 0.274 4.399 4.120 0.007 0.000 0.301 527 V C 0.337 176.432 176.094 0.001 0.000 1.046 527 V CA -0.637 61.772 62.300 0.182 0.000 0.946 527 V CB 1.465 33.327 31.823 0.065 0.000 1.003 527 V HN 0.438 nan 8.190 nan 0.000 0.459 528 D N 2.496 122.731 120.400 -0.274 0.000 2.348 528 D HA 0.144 4.789 4.640 0.007 0.000 0.253 528 D C 0.692 176.785 176.300 -0.344 0.000 1.161 528 D CA 0.017 53.549 54.000 -0.780 0.000 0.876 528 D CB 1.248 41.703 40.800 -0.575 0.000 1.160 528 D HN 0.525 nan 8.370 nan 0.000 0.459 529 Q N 1.846 121.461 119.800 -0.309 0.000 2.280 529 Q HA 0.028 4.373 4.340 0.007 0.000 0.201 529 Q C 1.180 177.121 176.000 -0.098 0.000 0.890 529 Q CA 0.051 55.774 55.803 -0.134 0.000 0.947 529 Q CB 0.278 28.983 28.738 -0.055 0.000 1.081 529 Q HN 0.515 nan 8.270 nan 0.000 0.502 530 S N -0.939 114.682 115.700 -0.131 0.000 2.558 530 S HA 0.112 4.586 4.470 0.007 0.000 0.217 530 S C 0.846 175.402 174.600 -0.074 0.000 0.975 530 S CA -0.312 57.839 58.200 -0.081 0.000 0.912 530 S CB 0.150 63.303 63.200 -0.079 0.000 0.776 530 S HN 0.014 nan 8.310 nan 0.000 0.526 531 V N 2.419 122.281 119.914 -0.087 0.000 2.328 531 V HA 0.748 4.873 4.120 0.007 0.000 0.278 531 V C 0.423 176.473 176.094 -0.074 0.000 1.021 531 V CA -0.676 61.583 62.300 -0.069 0.000 0.838 531 V CB 0.372 32.163 31.823 -0.053 0.000 0.999 531 V HN 0.529 nan 8.190 nan 0.000 0.447 532 A N 6.886 129.656 122.820 -0.083 0.000 2.279 532 A HA 0.992 5.317 4.320 0.007 0.000 0.303 532 A C -0.228 177.309 177.584 -0.078 0.000 1.108 532 A CA -0.612 51.371 52.037 -0.090 0.000 0.830 532 A CB 1.178 20.107 19.000 -0.120 0.000 1.106 532 A HN 1.032 nan 8.150 nan 0.000 0.493 533 M N 0.502 120.060 119.600 -0.070 0.000 2.501 533 M HA 0.769 5.253 4.480 0.007 0.000 0.293 533 M C -0.911 175.355 176.300 -0.057 0.000 1.192 533 M CA -0.282 54.982 55.300 -0.060 0.000 0.886 533 M CB 2.162 34.736 32.600 -0.044 0.000 1.710 533 M HN 0.675 nan 8.290 nan 0.000 0.457 534 T N 0.731 115.253 114.554 -0.053 0.000 2.900 534 T HA 0.920 5.274 4.350 0.007 0.000 0.303 534 T C -0.738 173.941 174.700 -0.034 0.000 1.142 534 T CA 0.400 62.473 62.100 -0.046 0.000 1.007 534 T CB 1.937 70.772 68.868 -0.055 0.000 1.156 534 T HN 1.621 nan 8.240 nan 0.000 0.490 535 G N 1.579 110.364 108.800 -0.025 0.000 2.329 535 G HA2 0.357 4.322 3.960 0.007 0.000 0.308 535 G HA3 0.357 4.322 3.960 0.007 0.000 0.308 535 G C -1.117 173.781 174.900 -0.005 0.000 1.587 535 G CA -0.566 44.524 45.100 -0.017 0.000 0.978 535 G HN 0.840 nan 8.290 nan 0.000 0.685 536 S N -0.269 115.430 115.700 -0.002 0.000 2.537 536 S HA 0.528 5.002 4.470 0.007 0.000 0.275 536 S C 0.134 174.744 174.600 0.017 0.000 1.272 536 S CA -0.458 57.746 58.200 0.006 0.000 1.050 536 S CB 1.516 64.718 63.200 0.003 0.000 0.961 536 S HN 0.933 nan 8.310 nan 0.000 0.496 537 L N 4.117 125.355 121.223 0.026 0.000 2.276 537 L HA 0.395 4.739 4.340 0.007 0.000 0.286 537 L C 0.657 177.549 176.870 0.037 0.000 1.061 537 L CA 0.044 54.907 54.840 0.039 0.000 0.807 537 L CB 0.760 42.850 42.059 0.052 0.000 1.177 537 L HN 0.788 nan 8.230 nan 0.000 0.429 538 S N 3.554 119.278 115.700 0.040 0.000 2.606 538 S HA 0.123 4.598 4.470 0.007 0.000 0.257 538 S C 1.305 175.930 174.600 0.042 0.000 1.327 538 S CA -0.054 58.168 58.200 0.036 0.000 0.984 538 S CB 0.787 64.011 63.200 0.040 0.000 0.941 538 S HN 0.899 nan 8.310 nan 0.000 0.576 539 V N -1.700 118.232 119.914 0.030 0.000 3.129 539 V HA 0.245 4.370 4.120 0.007 0.000 0.259 539 V C 1.808 177.921 176.094 0.031 0.000 1.116 539 V CA 1.061 63.375 62.300 0.023 0.000 1.127 539 V CB -1.127 30.698 31.823 0.004 0.000 0.742 539 V HN 0.805 nan 8.190 nan 0.000 0.474 540 K N 0.941 121.370 120.400 0.048 0.000 2.487 540 K HA 0.368 4.693 4.320 0.007 0.000 0.192 540 K C 1.548 178.232 176.600 0.140 0.000 1.027 540 K CA 0.772 57.106 56.287 0.077 0.000 1.054 540 K CB 0.048 32.587 32.500 0.066 0.000 0.824 540 K HN 0.747 nan 8.250 nan 0.000 0.510 541 G N 0.791 109.665 108.800 0.122 0.000 2.176 541 G HA2 -0.230 3.734 3.960 0.007 0.000 0.253 541 G HA3 -0.230 3.734 3.960 0.007 0.000 0.253 541 G C -0.316 174.654 174.900 0.117 0.000 0.979 541 G CA -0.139 45.059 45.100 0.162 0.000 0.641 541 G HN 0.259 nan 8.290 nan 0.000 0.530 542 E N -0.030 120.219 120.200 0.082 0.000 2.374 542 E HA 0.435 4.790 4.350 0.007 0.000 0.260 542 E C 0.254 176.880 176.600 0.044 0.000 1.101 542 E CA -0.423 56.010 56.400 0.055 0.000 0.907 542 E CB 1.882 31.606 29.700 0.041 0.000 1.014 542 E HN 0.168 nan 8.360 nan 0.000 0.427 543 V N 3.352 123.284 119.914 0.030 0.000 2.364 543 V HA 0.152 4.276 4.120 0.007 0.000 0.272 543 V C 0.412 176.513 176.094 0.012 0.000 1.036 543 V CA -0.365 61.947 62.300 0.019 0.000 0.880 543 V CB 0.278 32.106 31.823 0.008 0.000 0.991 543 V HN 0.418 nan 8.190 nan 0.000 0.460 544 L N 8.029 129.259 121.223 0.010 0.000 2.456 544 L HA 0.456 4.800 4.340 0.007 0.000 0.257 544 L C -1.832 175.037 176.870 -0.002 0.000 1.162 544 L CA -1.455 53.388 54.840 0.005 0.000 0.808 544 L CB 0.680 42.742 42.059 0.006 0.000 1.136 544 L HN 0.434 nan 8.230 nan 0.000 0.466 545 P HA 0.211 nan 4.420 nan 0.000 0.276 545 P C -1.236 176.057 177.300 -0.011 0.000 1.244 545 P CA -0.223 62.871 63.100 -0.009 0.000 0.801 545 P CB 1.641 33.335 31.700 -0.009 0.000 1.006 546 V N -1.182 118.722 119.914 -0.016 0.000 2.925 546 V HA 0.850 4.974 4.120 0.007 0.000 0.311 546 V C 0.112 176.194 176.094 -0.020 0.000 1.104 546 V CA -0.581 61.708 62.300 -0.019 0.000 0.954 546 V CB 1.539 33.348 31.823 -0.024 0.000 1.022 546 V HN 0.727 nan 8.190 nan 0.000 0.427 547 G N 1.284 110.072 108.800 -0.021 0.000 2.553 547 G HA2 0.540 4.504 3.960 0.007 0.000 0.278 547 G HA3 0.540 4.504 3.960 0.007 0.000 0.278 547 G C 1.069 175.955 174.900 -0.023 0.000 1.349 547 G CA -0.163 44.926 45.100 -0.019 0.000 1.037 547 G HN 2.475 nan 8.290 nan 0.000 0.508 548 G N -2.211 106.577 108.800 -0.020 0.000 2.328 548 G HA2 -0.329 3.636 3.960 0.007 0.000 0.256 548 G HA3 -0.329 3.636 3.960 0.007 0.000 0.256 548 G C 1.522 176.407 174.900 -0.024 0.000 1.014 548 G CA 1.108 46.194 45.100 -0.023 0.000 0.620 548 G HN 1.287 nan 8.290 nan 0.000 0.530 549 V N 1.184 121.083 119.914 -0.025 0.000 2.265 549 V HA -0.393 3.731 4.120 0.007 0.000 0.259 549 V C 3.089 179.169 176.094 -0.023 0.000 1.084 549 V CA 3.883 66.167 62.300 -0.027 0.000 1.076 549 V CB -1.110 30.698 31.823 -0.025 0.000 0.680 549 V HN 0.748 nan 8.190 nan 0.000 0.452 550 T N -1.424 113.122 114.554 -0.013 0.000 2.622 550 T HA -0.317 4.038 4.350 0.007 0.000 0.266 550 T C 1.718 176.417 174.700 -0.002 0.000 1.047 550 T CA 1.841 63.939 62.100 -0.003 0.000 1.159 550 T CB -0.414 68.457 68.868 0.006 0.000 0.863 550 T HN 0.515 nan 8.240 nan 0.000 0.422 551 Q N 1.179 120.978 119.800 -0.002 0.000 2.084 551 Q HA -0.226 4.118 4.340 0.007 0.000 0.215 551 Q C 2.339 178.324 176.000 -0.024 0.000 1.020 551 Q CA 2.118 57.918 55.803 -0.005 0.000 0.887 551 Q CB -0.326 28.407 28.738 -0.009 0.000 0.975 551 Q HN 0.470 nan 8.270 nan 0.000 0.413 552 K N 0.042 120.420 120.400 -0.036 0.000 1.988 552 K HA -0.203 4.121 4.320 0.007 0.000 0.221 552 K C 1.994 178.553 176.600 -0.067 0.000 1.053 552 K CA 1.987 58.240 56.287 -0.056 0.000 0.959 552 K CB -0.475 31.992 32.500 -0.056 0.000 0.728 552 K HN 0.168 nan 8.250 nan 0.000 0.447 553 I N 1.175 121.710 120.570 -0.059 0.000 2.229 553 I HA -0.387 3.788 4.170 0.007 0.000 0.250 553 I C 2.049 178.110 176.117 -0.093 0.000 1.096 553 I CA 1.615 62.874 61.300 -0.069 0.000 1.358 553 I CB -0.379 37.592 38.000 -0.049 0.000 1.047 553 I HN 0.329 nan 8.210 nan 0.000 0.422 554 E N 0.754 120.906 120.200 -0.079 0.000 2.076 554 E HA -0.108 4.246 4.350 0.007 0.000 0.190 554 E C 2.413 178.941 176.600 -0.120 0.000 0.979 554 E CA 1.013 57.340 56.400 -0.123 0.000 0.807 554 E CB -0.250 29.431 29.700 -0.032 0.000 0.761 554 E HN 0.523 nan 8.360 nan 0.000 0.454 555 A N 1.994 124.768 122.820 -0.077 0.000 1.917 555 A HA -0.233 4.091 4.320 0.007 0.000 0.219 555 A C 2.454 179.975 177.584 -0.106 0.000 1.182 555 A CA 1.935 53.930 52.037 -0.071 0.000 0.633 555 A CB -0.857 18.101 19.000 -0.070 0.000 0.819 555 A HN 0.301 nan 8.150 nan 0.000 0.448 556 A N -0.007 122.738 122.820 -0.125 0.000 1.873 556 A HA -0.170 4.155 4.320 0.007 0.000 0.218 556 A C 2.142 179.652 177.584 -0.123 0.000 1.193 556 A CA 1.837 53.793 52.037 -0.135 0.000 0.629 556 A CB -0.713 18.214 19.000 -0.121 0.000 0.826 556 A HN 0.539 nan 8.150 nan 0.000 0.447 557 I N -1.362 119.115 120.570 -0.155 0.000 2.163 557 I HA -0.280 3.894 4.170 0.007 0.000 0.240 557 I C 2.675 178.711 176.117 -0.135 0.000 1.081 557 I CA 1.612 62.803 61.300 -0.181 0.000 1.353 557 I CB -0.619 37.182 38.000 -0.331 0.000 1.054 557 I HN 0.273 nan 8.210 nan 0.000 0.407 558 Q N 0.827 120.547 119.800 -0.133 0.000 2.165 558 Q HA -0.280 4.064 4.340 0.007 0.000 0.215 558 Q C 2.024 178.027 176.000 0.005 0.000 1.010 558 Q CA 2.641 58.418 55.803 -0.042 0.000 0.896 558 Q CB -0.511 28.218 28.738 -0.014 0.000 0.956 558 Q HN 0.633 nan 8.270 nan 0.000 0.413 559 A N -1.334 121.486 122.820 0.000 0.000 2.238 559 A HA 0.399 4.724 4.320 0.007 0.000 0.208 559 A C 1.349 178.983 177.584 0.084 0.000 1.177 559 A CA 0.710 52.791 52.037 0.073 0.000 0.804 559 A CB -0.538 18.450 19.000 -0.020 0.000 0.823 559 A HN 0.535 nan 8.150 nan 0.000 0.482 560 G N -0.834 107.981 108.800 0.026 0.000 2.179 560 G HA2 -0.234 3.730 3.960 0.007 0.000 0.257 560 G HA3 -0.234 3.730 3.960 0.007 0.000 0.257 560 G C 0.049 174.956 174.900 0.012 0.000 1.010 560 G CA 0.480 45.594 45.100 0.023 0.000 0.736 560 G HN 0.466 nan 8.290 nan 0.000 0.513 561 L N -0.654 120.558 121.223 -0.019 0.000 2.395 561 L HA 0.394 4.739 4.340 0.007 0.000 0.269 561 L C 1.801 178.648 176.870 -0.039 0.000 1.133 561 L CA -0.717 54.102 54.840 -0.035 0.000 0.812 561 L CB 0.840 42.855 42.059 -0.072 0.000 1.125 561 L HN 0.051 nan 8.230 nan 0.000 0.452 562 K N 1.407 121.786 120.400 -0.035 0.000 2.166 562 K HA 0.112 4.436 4.320 0.007 0.000 0.201 562 K C -0.166 176.416 176.600 -0.029 0.000 1.052 562 K CA 0.836 57.107 56.287 -0.027 0.000 0.969 562 K CB 0.209 32.697 32.500 -0.020 0.000 0.761 562 K HN 0.477 nan 8.250 nan 0.000 0.459 563 K N 0.767 121.145 120.400 -0.037 0.000 2.498 563 K HA 0.335 4.660 4.320 0.007 0.000 0.254 563 K C -1.621 174.947 176.600 -0.054 0.000 0.933 563 K CA -0.600 55.665 56.287 -0.037 0.000 0.806 563 K CB 3.313 35.801 32.500 -0.020 0.000 1.301 563 K HN -0.184 nan 8.250 nan 0.000 0.432 564 V N 4.438 124.315 119.914 -0.061 0.000 2.378 564 V HA 0.432 4.557 4.120 0.007 0.000 0.288 564 V C -0.626 175.415 176.094 -0.088 0.000 1.016 564 V CA -0.747 61.508 62.300 -0.074 0.000 0.840 564 V CB 0.732 32.510 31.823 -0.075 0.000 0.994 564 V HN 0.689 nan 8.190 nan 0.000 0.431 565 I N 8.353 128.862 120.570 -0.102 0.000 2.618 565 I HA 0.221 4.396 4.170 0.007 0.000 0.284 565 I C 0.426 176.486 176.117 -0.095 0.000 1.146 565 I CA 0.616 61.838 61.300 -0.129 0.000 1.425 565 I CB 0.586 38.511 38.000 -0.125 0.000 1.383 565 I HN 0.657 nan 8.210 nan 0.000 0.562 566 I N 6.281 126.797 120.570 -0.091 0.000 3.206 566 I HA 0.685 4.859 4.170 0.007 0.000 0.313 566 I C -2.839 173.244 176.117 -0.057 0.000 1.103 566 I CA -2.869 58.392 61.300 -0.065 0.000 0.985 566 I CB 2.087 40.056 38.000 -0.053 0.000 1.240 566 I HN 0.174 nan 8.210 nan 0.000 0.464 567 P HA 0.167 nan 4.420 nan 0.000 0.271 567 P C 0.268 177.552 177.300 -0.028 0.000 1.216 567 P CA -0.145 62.937 63.100 -0.030 0.000 0.776 567 P CB 0.700 32.388 31.700 -0.020 0.000 0.881 568 K N 2.723 123.109 120.400 -0.023 0.000 2.113 568 K HA -0.221 4.104 4.320 0.007 0.000 0.208 568 K C 0.540 177.132 176.600 -0.014 0.000 1.047 568 K CA 1.828 58.104 56.287 -0.018 0.000 0.928 568 K CB -0.221 32.272 32.500 -0.012 0.000 0.716 568 K HN 0.364 nan 8.250 nan 0.000 0.446 569 D N 0.188 120.581 120.400 -0.011 0.000 2.323 569 D HA -0.055 4.590 4.640 0.007 0.000 0.209 569 D C 0.293 176.587 176.300 -0.011 0.000 0.973 569 D CA 0.626 54.621 54.000 -0.009 0.000 0.874 569 D CB -0.189 40.608 40.800 -0.006 0.000 0.930 569 D HN 0.347 nan 8.370 nan 0.000 0.521 570 N N 0.874 119.565 118.700 -0.014 0.000 2.509 570 N HA 0.032 4.777 4.740 0.007 0.000 0.239 570 N C 1.202 176.703 175.510 -0.016 0.000 1.215 570 N CA -0.228 52.813 53.050 -0.015 0.000 0.882 570 N CB 0.396 38.871 38.487 -0.019 0.000 1.189 570 N HN 0.052 nan 8.380 nan 0.000 0.490 571 I N 0.859 121.421 120.570 -0.014 0.000 2.206 571 I HA -0.199 3.975 4.170 0.007 0.000 0.239 571 I C 1.701 177.812 176.117 -0.010 0.000 1.078 571 I CA 1.228 62.520 61.300 -0.013 0.000 1.367 571 I CB -1.041 36.952 38.000 -0.012 0.000 1.078 571 I HN 0.315 nan 8.210 nan 0.000 0.413 572 D N 1.397 121.793 120.400 -0.008 0.000 2.203 572 D HA -0.240 4.405 4.640 0.007 0.000 0.199 572 D C 0.916 177.212 176.300 -0.006 0.000 0.997 572 D CA 1.405 55.402 54.000 -0.006 0.000 0.863 572 D CB -0.471 40.327 40.800 -0.005 0.000 0.928 572 D HN 0.372 nan 8.370 nan 0.000 0.458 573 D N 0.334 120.730 120.400 -0.007 0.000 2.371 573 D HA 0.013 4.657 4.640 0.007 0.000 0.234 573 D C 0.056 176.351 176.300 -0.007 0.000 1.049 573 D CA 0.106 54.101 54.000 -0.008 0.000 0.907 573 D CB 0.221 41.015 40.800 -0.010 0.000 0.891 573 D HN 0.050 nan 8.370 nan 0.000 0.531 574 V N 2.108 122.018 119.914 -0.007 0.000 2.270 574 V HA 0.124 4.248 4.120 0.007 0.000 0.263 574 V C 0.349 176.443 176.094 0.001 0.000 1.066 574 V CA -0.477 61.820 62.300 -0.005 0.000 0.857 574 V CB 0.293 32.111 31.823 -0.009 0.000 1.099 574 V HN 0.082 nan 8.190 nan 0.000 0.476 575 L N 3.408 124.633 121.223 0.004 0.000 2.865 575 L HA 0.495 4.840 4.340 0.007 0.000 0.233 575 L C 0.090 176.970 176.870 0.017 0.000 1.320 575 L CA 0.255 55.099 54.840 0.007 0.000 1.225 575 L CB -0.311 41.751 42.059 0.004 0.000 1.542 575 L HN 0.282 nan 8.230 nan 0.000 0.432 576 L N 3.158 124.393 121.223 0.021 0.000 2.485 576 L HA 0.128 4.472 4.340 0.007 0.000 0.279 576 L C 0.347 177.238 176.870 0.035 0.000 1.124 576 L CA -0.103 54.760 54.840 0.039 0.000 0.888 576 L CB 0.192 42.271 42.059 0.035 0.000 1.217 576 L HN 0.610 nan 8.230 nan 0.000 0.464 577 D N 3.169 123.592 120.400 0.038 0.000 2.346 577 D HA 0.129 4.774 4.640 0.007 0.000 0.249 577 D C 0.306 176.607 176.300 0.002 0.000 1.308 577 D CA -0.579 53.423 54.000 0.002 0.000 0.987 577 D CB 0.612 41.385 40.800 -0.044 0.000 1.114 577 D HN 0.424 nan 8.370 nan 0.000 0.529 578 A N -0.482 122.324 122.820 -0.023 0.000 2.498 578 A HA 0.215 4.539 4.320 0.007 0.000 0.239 578 A C 0.282 177.824 177.584 -0.070 0.000 1.068 578 A CA -0.121 51.898 52.037 -0.029 0.000 0.766 578 A CB -0.415 18.564 19.000 -0.034 0.000 1.003 578 A HN 0.566 nan 8.150 nan 0.000 0.497 579 E N 0.825 120.999 120.200 -0.043 0.000 7.656 579 E HA -0.247 4.107 4.350 0.007 0.000 0.464 579 E C 0.078 176.726 176.600 0.078 0.000 0.427 579 E CA 1.226 57.602 56.400 -0.041 0.000 0.757 579 E CB -0.588 28.925 29.700 -0.310 0.000 0.971 579 E HN 1.192 nan 8.360 nan 0.000 0.293 580 H N -2.694 116.374 119.070 -0.003 0.000 4.370 580 H HA -0.140 4.421 4.556 0.008 0.000 0.114 580 H C 0.547 175.871 175.328 -0.007 0.000 0.638 580 H CA 1.701 57.746 56.048 -0.005 0.000 1.203 580 H CB -1.091 28.667 29.762 -0.006 0.000 0.562 580 H HN 0.694 nan 8.280 nan 0.000 0.652 581 E N 2.235 122.499 120.200 0.107 0.000 2.383 581 E HA 0.353 4.708 4.350 0.007 0.000 0.264 581 E C 1.678 178.300 176.600 0.037 0.000 1.050 581 E CA 0.517 56.947 56.400 0.051 0.000 0.896 581 E CB 0.570 30.290 29.700 0.034 0.000 0.982 581 E HN 0.643 nan 8.360 nan 0.000 0.424 582 G N 3.319 112.130 108.800 0.019 0.000 2.257 582 G HA2 -0.369 3.596 3.960 0.007 0.000 0.267 582 G HA3 -0.369 3.596 3.960 0.007 0.000 0.267 582 G C 1.017 175.923 174.900 0.011 0.000 0.984 582 G CA 0.651 45.759 45.100 0.014 0.000 0.626 582 G HN 0.511 nan 8.290 nan 0.000 0.540 583 K N -0.441 119.967 120.400 0.012 0.000 2.217 583 K HA 0.302 4.627 4.320 0.007 0.000 0.202 583 K C 1.077 177.666 176.600 -0.019 0.000 1.051 583 K CA 0.705 56.992 56.287 -0.000 0.000 0.952 583 K CB 0.421 32.919 32.500 -0.004 0.000 0.736 583 K HN 0.586 nan 8.250 nan 0.000 0.453 584 I N 0.556 121.113 120.570 -0.021 0.000 2.656 584 I HA 0.092 4.267 4.170 0.007 0.000 0.292 584 I C -1.093 175.010 176.117 -0.023 0.000 1.144 584 I CA -0.702 60.579 61.300 -0.032 0.000 1.038 584 I CB 2.542 40.509 38.000 -0.055 0.000 1.244 584 I HN -0.107 nan 8.210 nan 0.000 0.420 585 E N 5.948 126.134 120.200 -0.023 0.000 2.152 585 E HA 0.310 4.665 4.350 0.007 0.000 0.285 585 E C -1.268 175.313 176.600 -0.032 0.000 1.043 585 E CA -0.532 55.857 56.400 -0.019 0.000 0.839 585 E CB 1.211 30.907 29.700 -0.008 0.000 1.069 585 E HN 0.362 nan 8.360 nan 0.000 0.399 586 V N 7.064 126.958 119.914 -0.032 0.000 2.385 586 V HA 0.197 4.321 4.120 0.007 0.000 0.269 586 V C 0.238 176.297 176.094 -0.060 0.000 1.043 586 V CA -0.284 61.988 62.300 -0.047 0.000 0.906 586 V CB 0.622 32.421 31.823 -0.040 0.000 0.995 586 V HN 0.566 nan 8.190 nan 0.000 0.467 587 I N 8.444 128.956 120.570 -0.097 0.000 2.307 587 I HA 0.348 4.523 4.170 0.007 0.000 0.287 587 I C -2.292 173.720 176.117 -0.176 0.000 1.054 587 I CA -1.769 59.434 61.300 -0.163 0.000 1.218 587 I CB 1.482 39.301 38.000 -0.302 0.000 1.398 587 I HN 0.418 nan 8.210 nan 0.000 0.475 588 P HA 0.389 nan 4.420 nan 0.000 0.292 588 P C -0.766 176.478 177.300 -0.092 0.000 1.283 588 P CA -0.342 62.703 63.100 -0.091 0.000 0.835 588 P CB 2.281 33.948 31.700 -0.054 0.000 1.017 589 V N -0.753 119.117 119.914 -0.073 0.000 3.188 589 V HA 0.650 4.775 4.120 0.007 0.000 0.305 589 V C 0.138 176.218 176.094 -0.023 0.000 1.232 589 V CA -0.493 61.774 62.300 -0.055 0.000 1.043 589 V CB 1.452 33.222 31.823 -0.088 0.000 1.068 589 V HN 0.399 nan 8.190 nan 0.000 0.439 590 S N 0.410 116.107 115.700 -0.005 0.000 2.631 590 S HA 0.427 4.901 4.470 0.007 0.000 0.246 590 S C 0.354 174.965 174.600 0.019 0.000 1.068 590 S CA -0.225 57.978 58.200 0.006 0.000 0.995 590 S CB 0.280 63.484 63.200 0.007 0.000 0.944 590 S HN 0.831 nan 8.310 nan 0.000 0.529 591 R N 0.317 120.833 120.500 0.026 0.000 2.686 591 R HA 0.451 4.796 4.340 0.007 0.000 0.286 591 R C 0.279 176.614 176.300 0.060 0.000 0.969 591 R CA -0.666 55.462 56.100 0.046 0.000 0.898 591 R CB 1.145 31.468 30.300 0.039 0.000 1.183 591 R HN -0.016 nan 8.270 nan 0.000 0.456 592 I N 2.924 123.550 120.570 0.094 0.000 2.236 592 I HA -0.347 3.827 4.170 0.007 0.000 0.249 592 I C 1.991 178.155 176.117 0.078 0.000 1.102 592 I CA 1.833 63.198 61.300 0.107 0.000 1.365 592 I CB -0.342 37.772 38.000 0.190 0.000 1.051 592 I HN 0.764 nan 8.210 nan 0.000 0.420 593 N N 0.333 119.099 118.700 0.110 0.000 2.309 593 N HA -0.228 4.516 4.740 0.007 0.000 0.182 593 N C 1.694 177.173 175.510 -0.052 0.000 1.018 593 N CA 1.576 54.616 53.050 -0.017 0.000 0.876 593 N CB -0.499 38.079 38.487 0.152 0.000 0.972 593 N HN 0.535 nan 8.380 nan 0.000 0.434 594 E N 0.405 120.621 120.200 0.027 0.000 2.051 594 E HA -0.078 4.277 4.350 0.007 0.000 0.192 594 E C 2.041 178.733 176.600 0.153 0.000 0.991 594 E CA 1.130 57.588 56.400 0.096 0.000 0.799 594 E CB 0.012 29.767 29.700 0.091 0.000 0.748 594 E HN 0.093 nan 8.360 nan 0.000 0.449 595 V N 1.308 121.259 119.914 0.061 0.000 2.324 595 V HA -0.306 3.818 4.120 0.007 0.000 0.250 595 V C 2.173 178.292 176.094 0.042 0.000 1.060 595 V CA 1.682 64.006 62.300 0.040 0.000 1.042 595 V CB -0.406 31.426 31.823 0.016 0.000 0.650 595 V HN 0.274 nan 8.190 nan 0.000 0.450 596 L N -0.963 120.243 121.223 -0.028 0.000 1.988 596 L HA -0.180 4.165 4.340 0.007 0.000 0.207 596 L C 2.389 179.231 176.870 -0.048 0.000 1.071 596 L CA 1.787 56.581 54.840 -0.076 0.000 0.744 596 L CB -0.934 40.989 42.059 -0.227 0.000 0.893 596 L HN 0.282 nan 8.230 nan 0.000 0.433 597 E N 0.017 120.171 120.200 -0.077 0.000 2.239 597 E HA -0.352 4.003 4.350 0.007 0.000 0.240 597 E C 2.005 178.550 176.600 -0.092 0.000 1.079 597 E CA 2.438 58.775 56.400 -0.104 0.000 0.991 597 E CB -0.283 29.332 29.700 -0.141 0.000 0.863 597 E HN 0.518 nan 8.360 nan 0.000 0.491 598 H N -1.939 117.114 119.070 -0.028 0.000 2.545 598 H HA -0.044 4.516 4.556 0.007 0.000 0.282 598 H C 1.600 176.930 175.328 0.003 0.000 1.020 598 H CA 1.190 57.230 56.048 -0.012 0.000 1.243 598 H CB 0.313 30.064 29.762 -0.019 0.000 1.377 598 H HN 0.214 nan 8.280 nan 0.000 0.581 599 V N -3.994 115.987 119.914 0.112 0.000 3.368 599 V HA 0.216 4.340 4.120 0.007 0.000 0.255 599 V C 0.663 176.849 176.094 0.154 0.000 1.466 599 V CA -0.301 62.056 62.300 0.094 0.000 1.095 599 V CB 0.024 31.876 31.823 0.049 0.000 0.899 599 V HN 0.018 nan 8.190 nan 0.000 0.440 600 L N 1.859 123.146 121.223 0.107 0.000 2.482 600 L HA 0.269 4.613 4.340 0.007 0.000 0.273 600 L C 0.645 177.595 176.870 0.132 0.000 1.228 600 L CA 0.423 55.330 54.840 0.110 0.000 0.827 600 L CB 0.364 42.430 42.059 0.011 0.000 1.099 600 L HN 0.366 nan 8.230 nan 0.000 0.494 601 E N 1.160 121.369 120.200 0.015 0.000 2.223 601 E HA 0.024 4.378 4.350 0.007 0.000 0.282 601 E C -0.962 175.553 176.600 -0.142 0.000 1.046 601 E CA -0.865 55.401 56.400 -0.223 0.000 0.857 601 E CB 0.572 29.976 29.700 -0.495 0.000 1.055 601 E HN 0.348 nan 8.360 nan 0.000 0.409 602 D N 3.178 123.507 120.400 -0.118 0.000 2.586 602 D HA 0.166 4.811 4.640 0.007 0.000 0.234 602 D C 0.096 176.338 176.300 -0.097 0.000 1.132 602 D CA 0.924 54.873 54.000 -0.085 0.000 0.860 602 D CB 0.953 41.714 40.800 -0.066 0.000 1.159 602 D HN 0.568 nan 8.370 nan 0.000 0.490 603 G N 0.950 109.707 108.800 -0.071 0.000 2.466 603 G HA2 0.160 4.125 3.960 0.007 0.000 0.291 603 G HA3 0.160 4.125 3.960 0.007 0.000 0.291 603 G C 0.308 175.182 174.900 -0.044 0.000 1.460 603 G CA -0.800 44.262 45.100 -0.065 0.000 0.791 603 G HN 0.241 nan 8.290 nan 0.000 0.505 604 K N -0.184 120.195 120.400 -0.034 0.000 2.148 604 K HA -0.081 4.244 4.320 0.007 0.000 0.204 604 K C 2.398 178.987 176.600 -0.017 0.000 1.050 604 K CA 1.500 57.773 56.287 -0.023 0.000 0.942 604 K CB -0.016 32.474 32.500 -0.017 0.000 0.724 604 K HN 0.532 nan 8.250 nan 0.000 0.446 605 K N 1.304 121.693 120.400 -0.019 0.000 2.025 605 K HA -0.149 4.176 4.320 0.007 0.000 0.207 605 K C 2.150 178.744 176.600 -0.010 0.000 1.049 605 K CA 1.016 57.298 56.287 -0.009 0.000 0.933 605 K CB -0.266 32.229 32.500 -0.009 0.000 0.714 605 K HN 0.012 nan 8.250 nan 0.000 0.438 606 K N 1.507 121.891 120.400 -0.026 0.000 2.020 606 K HA -0.191 4.134 4.320 0.007 0.000 0.212 606 K C 1.783 178.363 176.600 -0.034 0.000 1.050 606 K CA 1.831 58.096 56.287 -0.037 0.000 0.929 606 K CB -0.213 32.257 32.500 -0.050 0.000 0.714 606 K HN 0.087 nan 8.250 nan 0.000 0.443 607 N N 0.852 119.535 118.700 -0.028 0.000 2.322 607 N HA -0.181 4.563 4.740 0.007 0.000 0.189 607 N C 1.571 177.080 175.510 -0.002 0.000 1.012 607 N CA 1.209 54.247 53.050 -0.020 0.000 0.880 607 N CB -0.161 38.315 38.487 -0.018 0.000 0.967 607 N HN 0.368 nan 8.380 nan 0.000 0.439 608 R N -0.703 119.802 120.500 0.008 0.000 2.175 608 R HA 0.139 4.483 4.340 0.007 0.000 0.202 608 R C 1.729 178.064 176.300 0.058 0.000 1.018 608 R CA -0.152 55.966 56.100 0.031 0.000 1.029 608 R CB -0.289 30.029 30.300 0.029 0.000 0.959 608 R HN 0.059 nan 8.270 nan 0.000 0.480 609 L N 1.195 122.443 121.223 0.041 0.000 1.970 609 L HA -0.159 4.186 4.340 0.007 0.000 0.212 609 L C 2.161 179.059 176.870 0.045 0.000 1.071 609 L CA 1.876 56.752 54.840 0.060 0.000 0.751 609 L CB -0.441 41.608 42.059 -0.017 0.000 0.889 609 L HN 0.087 nan 8.230 nan 0.000 0.432 610 M N -0.620 118.953 119.600 -0.045 0.000 2.108 610 M HA -0.176 4.308 4.480 0.007 0.000 0.261 610 M C 2.540 178.869 176.300 0.048 0.000 1.066 610 M CA 1.954 57.222 55.300 -0.053 0.000 1.107 610 M CB -1.938 30.616 32.600 -0.077 0.000 1.356 610 M HN 0.589 nan 8.290 nan 0.000 0.406 611 S N 0.319 116.052 115.700 0.055 0.000 2.382 611 S HA -0.156 4.318 4.470 0.007 0.000 0.228 611 S C 1.823 176.490 174.600 0.112 0.000 1.027 611 S CA 1.126 59.365 58.200 0.064 0.000 0.991 611 S CB -0.549 62.677 63.200 0.043 0.000 0.823 611 S HN 0.524 nan 8.310 nan 0.000 0.469 612 K N 0.516 121.020 120.400 0.173 0.000 2.280 612 K HA 0.049 4.374 4.320 0.007 0.000 0.202 612 K C 0.552 177.308 176.600 0.261 0.000 1.047 612 K CA 0.930 57.342 56.287 0.209 0.000 0.942 612 K CB -0.374 32.264 32.500 0.230 0.000 0.739 612 K HN 0.518 nan 8.250 nan 0.000 0.457 613 F N 2.621 122.578 119.950 0.011 0.000 2.843 613 F HA 0.030 4.559 4.527 0.003 0.000 0.290 613 F C 1.153 176.862 175.800 -0.153 0.000 1.221 613 F CA -0.824 57.123 58.000 -0.089 0.000 1.413 613 F CB -0.017 38.924 39.000 -0.098 0.000 1.019 613 F HN -0.074 nan 8.300 nan 0.000 0.512 614 K N 0.000 120.431 120.400 0.052 0.000 2.780 614 K HA 0.000 4.324 4.320 0.007 0.000 0.191 614 K CA 0.000 56.293 56.287 0.009 0.000 0.838 614 K CB 0.000 32.515 32.500 0.025 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543