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 3gk8_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVHLQGTELV KPGASAGVKL ScKASGYTFT NYDMNWVRQR PEQGLEWIGW DATA SEQUENCE IFPGDGSTRY NEKFKGKATL TTDKSSSTAY QLNRLTSEDS AVYFcARRGF DATA SEQUENCE HGSYSFAYWG QGTLVTVSGA KTTAPSVYPL APAAGAAGAG SSVTLGcLVK DATA SEQUENCE GYFPEPVTLT WNSGSLSSGV HTFPAVLADL YTLSSSVTVT SSTWPAESIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 V N 1.527 121.440 119.914 -0.001 0.000 2.673 2 V HA 0.334 4.450 4.120 -0.007 0.000 0.303 2 V C 0.341 176.470 176.094 0.058 0.000 1.046 2 V CA 0.842 63.078 62.300 -0.106 0.000 1.126 2 V CB 0.747 32.080 31.823 -0.817 0.000 0.934 2 V HN 0.808 nan 8.190 nan 0.000 0.487 3 H N 4.053 123.126 119.070 0.004 0.000 3.029 3 H HA 0.626 5.178 4.556 -0.007 0.000 0.358 3 H C -1.389 173.972 175.328 0.055 0.000 1.129 3 H CA -0.709 55.364 56.048 0.041 0.000 1.230 3 H CB 1.385 31.165 29.762 0.030 0.000 1.827 3 H HN 0.528 nan 8.280 nan 0.000 0.530 4 L N 4.447 125.374 121.223 -0.494 0.000 2.342 4 L HA 0.335 4.671 4.340 -0.007 0.000 0.276 4 L C -0.716 175.914 176.870 -0.399 0.000 0.997 4 L CA -0.798 53.869 54.840 -0.288 0.000 0.838 4 L CB 1.727 43.689 42.059 -0.161 0.000 1.224 4 L HN 0.543 nan 8.230 nan 0.000 0.416 5 Q N 2.310 122.016 119.800 -0.156 0.000 2.360 5 Q HA 0.522 4.858 4.340 -0.007 0.000 0.254 5 Q C 0.058 176.051 176.000 -0.010 0.000 0.975 5 Q CA -0.198 55.598 55.803 -0.011 0.000 0.912 5 Q CB 1.733 30.553 28.738 0.137 0.000 1.212 5 Q HN 0.662 nan 8.270 nan 0.000 0.452 6 G N 2.256 111.061 108.800 0.008 0.000 2.547 6 G HA2 0.453 4.409 3.960 -0.007 0.000 0.291 6 G HA3 0.453 4.409 3.960 -0.007 0.000 0.291 6 G C -0.596 174.332 174.900 0.047 0.000 1.211 6 G CA -0.507 44.614 45.100 0.035 0.000 0.950 6 G HN 0.626 nan 8.290 nan 0.000 0.504 7 T N -0.009 114.582 114.554 0.061 0.000 2.899 7 T HA 0.363 4.709 4.350 -0.007 0.000 0.284 7 T C 0.339 175.067 174.700 0.047 0.000 1.004 7 T CA -0.359 61.773 62.100 0.052 0.000 1.043 7 T CB 1.730 70.633 68.868 0.058 0.000 1.013 7 T HN 0.603 nan 8.240 nan 0.000 0.518 8 E N 1.666 121.888 120.200 0.037 0.000 2.442 8 E HA 0.124 4.470 4.350 -0.007 0.000 0.260 8 E C 0.138 176.757 176.600 0.031 0.000 1.148 8 E CA -0.689 55.728 56.400 0.029 0.000 0.976 8 E CB 0.222 29.935 29.700 0.021 0.000 0.967 8 E HN 0.465 nan 8.360 nan 0.000 0.454 9 L N 1.713 122.950 121.223 0.023 0.000 2.452 9 L HA 0.541 4.877 4.340 -0.007 0.000 0.267 9 L C -0.117 176.771 176.870 0.031 0.000 1.188 9 L CA -0.443 54.415 54.840 0.029 0.000 0.821 9 L CB 0.018 42.087 42.059 0.017 0.000 1.102 9 L HN 0.373 nan 8.230 nan 0.000 0.470 10 V N 2.556 122.498 119.914 0.046 0.000 2.962 10 V HA 0.525 4.641 4.120 -0.007 0.000 0.313 10 V C -0.397 175.740 176.094 0.072 0.000 1.099 10 V CA -0.851 61.478 62.300 0.049 0.000 0.971 10 V CB 2.394 34.243 31.823 0.043 0.000 1.028 10 V HN 0.947 nan 8.190 nan 0.000 0.430 11 K N 6.198 126.649 120.400 0.085 0.000 2.533 11 K HA 0.424 4.740 4.320 -0.007 0.000 0.207 11 K C -2.591 174.091 176.600 0.137 0.000 1.052 11 K CA -1.350 55.022 56.287 0.142 0.000 1.030 11 K CB 0.787 33.398 32.500 0.184 0.000 1.522 11 K HN 0.573 nan 8.250 nan 0.000 0.543 12 P HA 0.057 nan 4.420 nan 0.000 0.274 12 P C 0.137 177.480 177.300 0.071 0.000 1.231 12 P CA -0.241 62.901 63.100 0.071 0.000 0.790 12 P CB 1.004 32.731 31.700 0.045 0.000 0.951 13 G N 0.452 109.278 108.800 0.043 0.000 2.476 13 G HA2 0.402 4.358 3.960 -0.007 0.000 0.269 13 G HA3 0.402 4.358 3.960 -0.007 0.000 0.269 13 G C 0.182 175.087 174.900 0.009 0.000 1.195 13 G CA -0.502 44.611 45.100 0.021 0.000 0.843 13 G HN 0.608 nan 8.290 nan 0.000 0.545 14 A N 1.041 123.857 122.820 -0.007 0.000 3.017 14 A HA 0.458 4.774 4.320 -0.007 0.000 0.283 14 A C 1.398 178.975 177.584 -0.012 0.000 1.892 14 A CA 0.752 52.783 52.037 -0.010 0.000 1.469 14 A CB -0.795 18.190 19.000 -0.025 0.000 0.999 14 A HN 1.783 nan 8.150 nan 0.000 0.605 15 S N -0.720 114.976 115.700 -0.008 0.000 4.419 15 S HA 0.328 4.794 4.470 -0.007 0.000 0.161 15 S C 0.842 175.435 174.600 -0.013 0.000 1.008 15 S CA 0.591 58.784 58.200 -0.012 0.000 1.336 15 S CB -0.869 62.323 63.200 -0.012 0.000 1.536 15 S HN 1.718 nan 8.310 nan 0.000 0.429 16 A N 1.847 124.661 122.820 -0.010 0.000 2.257 16 A HA 0.897 5.213 4.320 -0.007 0.000 0.290 16 A C 0.617 178.188 177.584 -0.021 0.000 1.201 16 A CA -0.109 51.919 52.037 -0.015 0.000 0.863 16 A CB -0.019 18.974 19.000 -0.012 0.000 1.256 16 A HN 1.333 nan 8.150 nan 0.000 0.506 17 G N -2.339 106.441 108.800 -0.032 0.000 2.568 17 G HA2 0.575 4.531 3.960 -0.007 0.000 0.313 17 G HA3 0.575 4.531 3.960 -0.007 0.000 0.313 17 G C -1.478 173.390 174.900 -0.054 0.000 1.227 17 G CA -0.467 44.603 45.100 -0.050 0.000 0.979 17 G HN 0.970 nan 8.290 nan 0.000 0.486 18 V N 0.073 119.940 119.914 -0.079 0.000 2.686 18 V HA 0.412 4.528 4.120 -0.007 0.000 0.306 18 V C -0.321 175.708 176.094 -0.108 0.000 1.065 18 V CA -1.018 61.239 62.300 -0.072 0.000 0.894 18 V CB 1.958 33.753 31.823 -0.047 0.000 1.004 18 V HN 0.773 nan 8.190 nan 0.000 0.424 19 K N 3.913 124.268 120.400 -0.074 0.000 2.267 19 K HA 0.563 4.879 4.320 -0.007 0.000 0.282 19 K C -0.943 175.657 176.600 -0.000 0.000 1.078 19 K CA -0.493 55.756 56.287 -0.064 0.000 0.903 19 K CB 0.523 32.995 32.500 -0.045 0.000 1.111 19 K HN 0.451 nan 8.250 nan 0.000 0.475 20 L N 2.129 123.306 121.223 -0.077 0.000 2.439 20 L HA 0.366 4.702 4.340 -0.007 0.000 0.259 20 L C 0.381 177.286 176.870 0.059 0.000 1.129 20 L CA 0.154 54.982 54.840 -0.020 0.000 0.803 20 L CB 1.490 43.500 42.059 -0.083 0.000 1.161 20 L HN 0.595 nan 8.230 nan 0.000 0.462 21 S N 0.035 115.784 115.700 0.082 0.000 2.599 21 S HA 0.713 5.179 4.470 -0.007 0.000 0.294 21 S C -1.289 173.353 174.600 0.069 0.000 1.094 21 S CA -0.602 57.558 58.200 -0.067 0.000 0.931 21 S CB 1.500 64.625 63.200 -0.124 0.000 1.093 21 S HN 0.753 nan 8.310 nan 0.000 0.488 22 c N 4.737 123.310 118.600 -0.045 0.000 2.679 22 c HA 0.547 5.113 4.570 -0.007 0.000 0.354 22 c C -0.803 173.209 174.090 -0.129 0.000 1.067 22 c CA -0.676 55.621 56.329 -0.052 0.000 1.317 22 c CB 0.125 42.561 42.510 -0.125 0.000 1.843 22 c HN 0.995 nan 8.230 nan 0.000 0.459 23 K N 4.860 125.192 120.400 -0.113 0.000 2.231 23 K HA 0.589 4.905 4.320 -0.007 0.000 0.275 23 K C 0.397 176.942 176.600 -0.092 0.000 1.105 23 K CA -0.002 56.204 56.287 -0.135 0.000 0.931 23 K CB 0.795 33.242 32.500 -0.087 0.000 1.296 23 K HN 0.873 nan 8.250 nan 0.000 0.446 24 A N 2.808 125.555 122.820 -0.121 0.000 2.386 24 A HA 0.386 4.702 4.320 -0.007 0.000 0.248 24 A C -0.436 177.053 177.584 -0.158 0.000 1.082 24 A CA -0.131 51.879 52.037 -0.045 0.000 0.789 24 A CB 0.330 19.400 19.000 0.118 0.000 1.025 24 A HN 0.827 nan 8.150 nan 0.000 0.490 25 S N -0.662 114.969 115.700 -0.114 0.000 2.552 25 S HA 0.658 5.124 4.470 -0.007 0.000 0.272 25 S C 0.241 174.823 174.600 -0.030 0.000 1.150 25 S CA 0.130 58.264 58.200 -0.111 0.000 0.849 25 S CB 1.046 64.242 63.200 -0.006 0.000 1.113 25 S HN 2.615 nan 8.310 nan 0.000 0.458 26 G N 0.182 108.952 108.800 -0.050 0.000 2.175 26 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.244 26 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.244 26 G C -0.301 174.656 174.900 0.095 0.000 0.982 26 G CA 0.811 45.930 45.100 0.031 0.000 0.641 26 G HN 2.206 nan 8.290 nan 0.000 0.527 27 Y N -1.994 118.282 120.300 -0.040 0.000 2.624 27 Y HA 0.677 5.223 4.550 -0.007 0.000 0.334 27 Y C -0.015 175.915 175.900 0.050 0.000 1.155 27 Y CA -0.870 57.216 58.100 -0.025 0.000 1.046 27 Y CB 0.382 38.775 38.460 -0.112 0.000 1.316 27 Y HN 0.125 nan 8.280 nan 0.000 0.457 28 T N 4.582 119.222 114.554 0.142 0.000 2.759 28 T HA -0.019 4.327 4.350 -0.007 0.000 0.273 28 T C 0.747 175.536 174.700 0.148 0.000 0.938 28 T CA 0.312 62.473 62.100 0.102 0.000 1.197 28 T CB -0.500 68.449 68.868 0.136 0.000 0.887 28 T HN 0.650 nan 8.240 nan 0.000 0.540 29 F N 3.822 123.646 119.950 -0.210 0.000 2.111 29 F HA -0.247 4.275 4.527 -0.008 0.000 0.300 29 F C 2.540 178.405 175.800 0.109 0.000 1.088 29 F CA 2.119 60.029 58.000 -0.150 0.000 1.243 29 F CB -0.555 38.350 39.000 -0.158 0.000 0.996 29 F HN 0.531 nan 8.300 nan 0.000 0.483 30 T N -0.421 114.153 114.554 0.032 0.000 3.072 30 T HA -0.085 4.261 4.350 -0.007 0.000 0.266 30 T C 1.592 176.282 174.700 -0.017 0.000 1.127 30 T CA 1.182 63.254 62.100 -0.047 0.000 1.107 30 T CB -0.511 68.395 68.868 0.064 0.000 0.910 30 T HN 0.256 nan 8.240 nan 0.000 0.513 31 N N 0.170 118.910 118.700 0.066 0.000 2.494 31 N HA 0.091 4.827 4.740 -0.007 0.000 0.182 31 N C -0.761 174.610 175.510 -0.231 0.000 1.076 31 N CA 0.550 53.593 53.050 -0.013 0.000 0.908 31 N CB 0.148 38.685 38.487 0.082 0.000 0.967 31 N HN 0.489 nan 8.380 nan 0.000 0.449 32 Y N 0.240 120.478 120.300 -0.104 0.000 2.524 32 Y HA 0.181 4.726 4.550 -0.007 0.000 0.347 32 Y C -0.268 175.381 175.900 -0.419 0.000 1.005 32 Y CA -1.733 56.229 58.100 -0.230 0.000 1.025 32 Y CB 1.267 39.589 38.460 -0.229 0.000 1.275 32 Y HN -0.069 nan 8.280 nan 0.000 0.460 33 D N 1.684 121.772 120.400 -0.520 0.000 2.304 33 D HA 0.265 4.901 4.640 -0.007 0.000 0.247 33 D C -0.585 175.544 176.300 -0.284 0.000 1.089 33 D CA -0.381 53.175 54.000 -0.740 0.000 0.910 33 D CB 1.706 41.608 40.800 -1.497 0.000 1.199 33 D HN 0.400 nan 8.370 nan 0.000 0.426 34 M N 1.890 121.396 119.600 -0.157 0.000 2.318 34 M HA 0.289 4.765 4.480 -0.007 0.000 0.347 34 M C -0.840 175.462 176.300 0.003 0.000 1.175 34 M CA -0.351 54.893 55.300 -0.094 0.000 1.075 34 M CB 0.914 33.509 32.600 -0.009 0.000 1.614 34 M HN 0.305 nan 8.290 nan 0.000 0.456 35 N N 2.574 121.138 118.700 -0.227 0.000 2.328 35 N HA 0.502 5.238 4.740 -0.007 0.000 0.299 35 N C -1.932 173.265 175.510 -0.522 0.000 1.179 35 N CA -0.302 52.689 53.050 -0.099 0.000 0.793 35 N CB 1.652 40.083 38.487 -0.095 0.000 1.366 35 N HN 0.595 nan 8.380 nan 0.000 0.493 36 W N 0.394 121.588 121.300 -0.176 0.000 2.883 36 W HA 0.574 5.233 4.660 -0.001 0.000 0.335 36 W C -0.656 175.748 176.519 -0.191 0.000 1.083 36 W CA -0.569 56.673 57.345 -0.172 0.000 1.233 36 W CB 1.295 30.657 29.460 -0.163 0.000 1.412 36 W HN -0.037 nan 8.180 nan 0.000 0.490 37 V N 2.977 123.008 119.914 0.194 0.000 2.735 37 V HA 0.563 4.679 4.120 -0.007 0.000 0.310 37 V C -0.371 175.905 176.094 0.304 0.000 1.061 37 V CA -1.395 61.052 62.300 0.245 0.000 0.913 37 V CB 1.981 34.044 31.823 0.400 0.000 1.005 37 V HN 0.532 nan 8.190 nan 0.000 0.428 38 R N 2.536 123.134 120.500 0.164 0.000 2.604 38 R HA 0.661 4.997 4.340 -0.007 0.000 0.287 38 R C -0.832 175.537 176.300 0.114 0.000 0.970 38 R CA -0.536 55.581 56.100 0.027 0.000 0.946 38 R CB 1.514 31.833 30.300 0.032 0.000 1.127 38 R HN 0.818 nan 8.270 nan 0.000 0.473 39 Q N 3.680 123.486 119.800 0.011 0.000 2.337 39 Q HA 0.315 4.651 4.340 -0.007 0.000 0.260 39 Q C -1.388 174.621 176.000 0.016 0.000 0.982 39 Q CA -0.620 55.247 55.803 0.106 0.000 0.734 39 Q CB 1.356 30.263 28.738 0.282 0.000 1.272 39 Q HN 0.551 nan 8.270 nan 0.000 0.461 40 R N 3.246 123.771 120.500 0.041 0.000 2.668 40 R HA 0.397 4.733 4.340 -0.007 0.000 0.279 40 R C -1.602 174.728 176.300 0.049 0.000 0.976 40 R CA -1.886 54.232 56.100 0.030 0.000 0.978 40 R CB 1.091 31.414 30.300 0.040 0.000 1.133 40 R HN 0.490 nan 8.270 nan 0.000 0.484 41 P HA -0.170 nan 4.420 nan 0.000 0.216 41 P C -0.023 177.304 177.300 0.046 0.000 1.150 41 P CA 1.581 64.710 63.100 0.048 0.000 0.837 41 P CB 0.401 32.130 31.700 0.049 0.000 0.786 42 E N -0.578 119.648 120.200 0.043 0.000 2.307 42 E HA 0.009 4.355 4.350 -0.007 0.000 0.195 42 E C 1.918 178.545 176.600 0.045 0.000 0.975 42 E CA 0.371 56.794 56.400 0.039 0.000 0.878 42 E CB -0.054 29.665 29.700 0.032 0.000 0.845 42 E HN 0.404 nan 8.360 nan 0.000 0.488 43 Q N 0.238 120.071 119.800 0.055 0.000 2.282 43 Q HA 0.216 4.552 4.340 -0.007 0.000 0.206 43 Q C 0.731 176.782 176.000 0.084 0.000 0.878 43 Q CA 0.161 56.005 55.803 0.068 0.000 0.944 43 Q CB 1.309 30.093 28.738 0.076 0.000 1.100 43 Q HN 0.225 nan 8.270 nan 0.000 0.509 44 G N 1.655 110.503 108.800 0.080 0.000 2.569 44 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.259 44 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.259 44 G C -0.511 174.464 174.900 0.125 0.000 1.263 44 G CA -0.641 44.512 45.100 0.089 0.000 0.928 44 G HN 0.204 nan 8.290 nan 0.000 0.572 45 L N 0.810 122.118 121.223 0.141 0.000 2.305 45 L HA 0.601 4.937 4.340 -0.007 0.000 0.281 45 L C 0.484 177.495 176.870 0.235 0.000 1.085 45 L CA -0.119 54.841 54.840 0.200 0.000 0.813 45 L CB 1.231 43.414 42.059 0.206 0.000 1.157 45 L HN 0.594 nan 8.230 nan 0.000 0.436 46 E N 2.136 122.499 120.200 0.271 0.000 2.260 46 E HA 0.124 4.470 4.350 -0.007 0.000 0.266 46 E C -1.580 175.198 176.600 0.296 0.000 0.887 46 E CA -0.751 55.833 56.400 0.308 0.000 0.777 46 E CB 2.055 31.971 29.700 0.359 0.000 1.205 46 E HN 0.414 nan 8.360 nan 0.000 0.414 47 W N 5.040 126.435 121.300 0.159 0.000 2.210 47 W HA 0.164 4.822 4.660 -0.003 0.000 0.330 47 W C -0.059 176.442 176.519 -0.030 0.000 1.334 47 W CA 0.218 57.636 57.345 0.121 0.000 1.227 47 W CB 0.412 29.981 29.460 0.182 0.000 1.178 47 W HN 0.646 nan 8.180 nan 0.000 0.560 48 I N 3.952 124.004 120.570 -0.863 0.000 2.899 48 I HA 0.397 4.563 4.170 -0.007 0.000 0.257 48 I C 1.338 176.710 176.117 -1.241 0.000 1.115 48 I CA 0.728 61.408 61.300 -1.034 0.000 1.451 48 I CB -0.317 37.182 38.000 -0.834 0.000 1.251 48 I HN 0.559 nan 8.210 nan 0.000 0.456 49 G N -0.319 107.556 108.800 -1.542 0.000 2.316 49 G HA2 0.315 4.271 3.960 -0.007 0.000 0.296 49 G HA3 0.315 4.271 3.960 -0.007 0.000 0.296 49 G C -2.432 172.417 174.900 -0.085 0.000 1.399 49 G CA -0.668 43.772 45.100 -1.099 0.000 0.833 49 G HN 0.143 nan 8.290 nan 0.000 0.565 50 W N -0.570 120.931 121.300 0.334 0.000 2.850 50 W HA 0.904 5.560 4.660 -0.006 0.000 0.349 50 W C -0.891 175.807 176.519 0.299 0.000 1.133 50 W CA -2.500 55.073 57.345 0.382 0.000 1.117 50 W CB 0.580 30.319 29.460 0.466 0.000 1.442 50 W HN 0.588 nan 8.180 nan 0.000 0.575 51 I N 1.037 121.936 120.570 0.548 0.000 2.644 51 I HA 0.335 4.501 4.170 -0.007 0.000 0.291 51 I C -1.610 174.577 176.117 0.116 0.000 1.180 51 I CA -0.951 60.589 61.300 0.399 0.000 1.040 51 I CB 2.001 40.230 38.000 0.382 0.000 1.255 51 I HN 0.221 nan 8.210 nan 0.000 0.422 52 F N 6.631 126.649 119.950 0.113 0.000 2.334 52 F HA 0.379 4.901 4.527 -0.008 0.000 0.367 52 F C -1.361 174.436 175.800 -0.004 0.000 1.115 52 F CA -1.742 56.254 58.000 -0.006 0.000 1.116 52 F CB 1.308 40.285 39.000 -0.039 0.000 1.230 52 F HN 0.317 nan 8.300 nan 0.000 0.484 53 P HA -0.090 nan 4.420 nan 0.000 0.225 53 P C 1.452 178.814 177.300 0.102 0.000 1.148 53 P CA 1.001 64.116 63.100 0.025 0.000 0.779 53 P CB 0.230 31.695 31.700 -0.392 0.000 0.780 54 G N -0.310 108.558 108.800 0.113 0.000 2.650 54 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.214 54 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.214 54 G C -0.186 174.773 174.900 0.099 0.000 1.136 54 G CA 0.447 45.608 45.100 0.101 0.000 0.789 54 G HN 0.300 nan 8.290 nan 0.000 0.536 55 D N -2.278 118.210 120.400 0.146 0.000 4.147 55 D HA 0.001 4.637 4.640 -0.007 0.000 0.239 55 D C 0.675 177.009 176.300 0.058 0.000 1.075 55 D CA 1.032 55.106 54.000 0.122 0.000 1.089 55 D CB -1.315 39.537 40.800 0.086 0.000 0.799 55 D HN 0.318 nan 8.370 nan 0.000 0.371 56 G N 1.667 110.523 108.800 0.093 0.000 4.165 56 G HA2 0.437 4.393 3.960 -0.007 0.000 0.287 56 G HA3 0.437 4.393 3.960 -0.007 0.000 0.287 56 G C 0.825 175.801 174.900 0.128 0.000 1.019 56 G CA 1.111 46.182 45.100 -0.048 0.000 0.806 56 G HN 1.003 nan 8.290 nan 0.000 0.447 57 S N -0.595 115.216 115.700 0.184 0.000 4.150 57 S HA -0.297 4.169 4.470 -0.007 0.000 0.541 57 S C 1.214 175.989 174.600 0.291 0.000 1.860 57 S CA 3.202 61.522 58.200 0.200 0.000 4.226 57 S CB -1.350 61.920 63.200 0.117 0.000 0.445 57 S HN 1.729 nan 8.310 nan 0.000 0.470 58 T N -0.668 114.004 114.554 0.197 0.000 2.626 58 T HA 0.762 5.108 4.350 -0.007 0.000 0.279 58 T C -0.600 174.145 174.700 0.075 0.000 0.983 58 T CA -0.182 62.027 62.100 0.183 0.000 1.059 58 T CB 1.901 70.669 68.868 -0.165 0.000 1.396 58 T HN 1.001 nan 8.240 nan 0.000 0.519 59 R N 0.383 120.731 120.500 -0.252 0.000 3.325 59 R HA 0.284 4.620 4.340 -0.007 0.000 0.296 59 R C -1.899 174.139 176.300 -0.437 0.000 1.157 59 R CA -0.526 55.376 56.100 -0.330 0.000 1.156 59 R CB 0.522 30.746 30.300 -0.127 0.000 1.293 59 R HN 0.819 nan 8.270 nan 0.000 0.405 60 Y N 1.326 121.535 120.300 -0.152 0.000 2.392 60 Y HA 0.315 4.860 4.550 -0.008 0.000 0.323 60 Y C 1.042 176.858 175.900 -0.140 0.000 1.291 60 Y CA -1.032 56.931 58.100 -0.229 0.000 1.345 60 Y CB 0.816 39.207 38.460 -0.115 0.000 1.320 60 Y HN 0.442 nan 8.280 nan 0.000 0.518 61 N N 1.309 120.026 118.700 0.028 0.000 2.514 61 N HA -0.008 4.728 4.740 -0.007 0.000 0.277 61 N C 0.263 175.895 175.510 0.204 0.000 1.126 61 N CA 0.075 53.229 53.050 0.173 0.000 0.978 61 N CB 1.114 39.722 38.487 0.202 0.000 1.106 61 N HN 0.729 nan 8.380 nan 0.000 0.461 62 E N 3.220 123.525 120.200 0.174 0.000 2.068 62 E HA -0.270 4.075 4.350 -0.007 0.000 0.207 62 E C 1.238 177.897 176.600 0.098 0.000 1.032 62 E CA 1.945 58.417 56.400 0.121 0.000 0.839 62 E CB -0.042 29.715 29.700 0.095 0.000 0.758 62 E HN 0.659 nan 8.360 nan 0.000 0.457 63 K N -0.180 120.282 120.400 0.104 0.000 2.218 63 K HA -0.127 4.188 4.320 -0.007 0.000 0.205 63 K C 0.801 177.275 176.600 -0.210 0.000 1.046 63 K CA 0.954 57.218 56.287 -0.037 0.000 0.933 63 K CB -0.122 32.356 32.500 -0.037 0.000 0.728 63 K HN 0.126 nan 8.250 nan 0.000 0.454 64 F N 1.548 121.487 119.950 -0.019 0.000 2.837 64 F HA 0.080 4.602 4.527 -0.008 0.000 0.298 64 F C 0.858 176.598 175.800 -0.100 0.000 1.161 64 F CA -0.827 57.128 58.000 -0.075 0.000 1.353 64 F CB 0.087 39.007 39.000 -0.133 0.000 0.951 64 F HN -0.112 nan 8.300 nan 0.000 0.508 65 K N 0.514 120.949 120.400 0.058 0.000 2.312 65 K HA -0.260 4.056 4.320 -0.007 0.000 0.230 65 K C 1.987 178.605 176.600 0.030 0.000 0.775 65 K CA 2.003 58.327 56.287 0.061 0.000 0.954 65 K CB -1.503 31.013 32.500 0.026 0.000 0.501 65 K HN 0.217 nan 8.250 nan 0.000 0.853 66 G N -0.738 108.061 108.800 -0.002 0.000 2.986 66 G HA2 -0.046 3.909 3.960 -0.007 0.000 0.213 66 G HA3 -0.046 3.909 3.960 -0.007 0.000 0.213 66 G C 1.203 176.063 174.900 -0.066 0.000 1.156 66 G CA 0.087 45.173 45.100 -0.023 0.000 0.763 66 G HN 0.399 nan 8.290 nan 0.000 0.547 67 K N 0.486 120.849 120.400 -0.061 0.000 2.439 67 K HA 0.280 4.596 4.320 -0.007 0.000 0.197 67 K C 0.492 177.040 176.600 -0.087 0.000 1.041 67 K CA 0.549 56.801 56.287 -0.059 0.000 0.970 67 K CB 0.013 32.488 32.500 -0.043 0.000 0.773 67 K HN 0.192 nan 8.250 nan 0.000 0.479 68 A N 1.394 124.115 122.820 -0.166 0.000 2.745 68 A HA 0.200 4.516 4.320 -0.007 0.000 0.301 68 A C -0.662 176.515 177.584 -0.679 0.000 1.188 68 A CA -0.771 51.063 52.037 -0.339 0.000 0.746 68 A CB 0.658 19.498 19.000 -0.268 0.000 1.207 68 A HN 0.183 nan 8.150 nan 0.000 0.432 69 T N 1.467 115.734 114.554 -0.478 0.000 3.029 69 T HA 0.580 4.926 4.350 -0.007 0.000 0.346 69 T C 0.242 174.817 174.700 -0.209 0.000 1.211 69 T CA -0.453 61.419 62.100 -0.380 0.000 1.009 69 T CB -0.426 68.400 68.868 -0.070 0.000 1.084 69 T HN 0.416 nan 8.240 nan 0.000 0.536 70 L N 2.353 123.453 121.223 -0.206 0.000 2.473 70 L HA 0.450 4.786 4.340 -0.007 0.000 0.280 70 L C 1.048 177.981 176.870 0.105 0.000 1.266 70 L CA 0.039 54.845 54.840 -0.056 0.000 0.824 70 L CB 0.225 42.360 42.059 0.126 0.000 1.091 70 L HN 0.794 nan 8.230 nan 0.000 0.534 71 T N -0.736 113.885 114.554 0.113 0.000 2.830 71 T HA 0.561 4.906 4.350 -0.007 0.000 0.322 71 T C -0.739 174.142 174.700 0.303 0.000 1.501 71 T CA -0.028 62.177 62.100 0.176 0.000 1.036 71 T CB 1.617 70.536 68.868 0.085 0.000 1.379 71 T HN 0.937 nan 8.240 nan 0.000 0.493 72 T N 0.038 114.785 114.554 0.321 0.000 2.696 72 T HA 0.802 5.148 4.350 -0.007 0.000 0.291 72 T C -1.642 173.275 174.700 0.361 0.000 1.095 72 T CA -0.583 61.779 62.100 0.436 0.000 1.026 72 T CB 1.841 70.986 68.868 0.462 0.000 1.390 72 T HN 0.800 nan 8.240 nan 0.000 0.513 73 D N -0.487 120.136 120.400 0.370 0.000 2.484 73 D HA 0.386 5.022 4.640 -0.007 0.000 0.206 73 D C -0.544 175.855 176.300 0.165 0.000 1.322 73 D CA -0.433 53.713 54.000 0.243 0.000 0.913 73 D CB 1.684 42.612 40.800 0.214 0.000 1.559 73 D HN 0.660 nan 8.370 nan 0.000 0.565 74 K N 1.228 121.744 120.400 0.193 0.000 2.614 74 K HA 0.443 4.759 4.320 -0.007 0.000 0.275 74 K C 0.721 177.341 176.600 0.034 0.000 1.055 74 K CA 1.051 57.429 56.287 0.152 0.000 0.961 74 K CB 0.174 32.797 32.500 0.205 0.000 1.220 74 K HN 0.765 nan 8.250 nan 0.000 0.491 75 S N -2.292 113.421 115.700 0.022 0.000 3.257 75 S HA -0.246 4.220 4.470 -0.007 0.000 0.300 75 S C 0.340 174.914 174.600 -0.044 0.000 1.275 75 S CA 1.806 60.005 58.200 -0.003 0.000 1.023 75 S CB -2.527 60.682 63.200 0.016 0.000 1.180 75 S HN 1.121 nan 8.310 nan 0.000 0.660 76 S N -0.957 114.676 115.700 -0.111 0.000 2.506 76 S HA 0.371 4.837 4.470 -0.007 0.000 0.255 76 S C 0.691 175.095 174.600 -0.328 0.000 0.976 76 S CA 0.968 59.079 58.200 -0.149 0.000 1.493 76 S CB -0.291 62.863 63.200 -0.075 0.000 1.241 76 S HN 2.296 nan 8.310 nan 0.000 0.655 77 S N 1.203 116.564 115.700 -0.566 0.000 3.550 77 S HA -0.152 4.314 4.470 -0.007 0.000 0.372 77 S C 0.122 173.948 174.600 -1.290 0.000 0.966 77 S CA 0.836 58.219 58.200 -1.361 0.000 1.229 77 S CB -3.002 59.751 63.200 -0.744 0.000 0.917 77 S HN 1.944 nan 8.310 nan 0.000 0.496 78 T N -2.206 111.817 114.554 -0.884 0.000 2.876 78 T HA 0.856 5.202 4.350 -0.007 0.000 0.289 78 T C -0.255 174.313 174.700 -0.220 0.000 1.014 78 T CA -0.360 61.453 62.100 -0.478 0.000 0.986 78 T CB 1.876 70.522 68.868 -0.371 0.000 1.021 78 T HN 1.619 nan 8.240 nan 0.000 0.458 79 A N 2.201 124.989 122.820 -0.054 0.000 2.337 79 A HA 0.823 5.139 4.320 -0.007 0.000 0.331 79 A C -1.514 176.139 177.584 0.115 0.000 1.137 79 A CA -0.932 51.289 52.037 0.307 0.000 0.807 79 A CB 0.779 20.121 19.000 0.570 0.000 1.250 79 A HN 0.842 nan 8.150 nan 0.000 0.468 80 Y N 0.046 120.517 120.300 0.285 0.000 2.499 80 Y HA 0.512 5.060 4.550 -0.005 0.000 0.347 80 Y C 0.193 175.763 175.900 -0.549 0.000 0.987 80 Y CA -0.577 57.492 58.100 -0.052 0.000 1.044 80 Y CB 2.134 40.566 38.460 -0.046 0.000 1.245 80 Y HN 0.551 nan 8.280 nan 0.000 0.461 81 Q N 4.172 123.553 119.800 -0.698 0.000 2.381 81 Q HA 0.203 4.539 4.340 -0.007 0.000 0.263 81 Q C 0.522 176.224 176.000 -0.497 0.000 1.030 81 Q CA -0.450 54.771 55.803 -0.969 0.000 0.772 81 Q CB 1.677 29.564 28.738 -1.418 0.000 1.232 81 Q HN 0.848 nan 8.270 nan 0.000 0.476 82 L N 1.927 122.923 121.223 -0.378 0.000 1.970 82 L HA -0.049 4.287 4.340 -0.007 0.000 0.212 82 L C -0.031 176.689 176.870 -0.249 0.000 1.071 82 L CA 1.375 56.063 54.840 -0.253 0.000 0.751 82 L CB -1.759 40.178 42.059 -0.203 0.000 0.889 82 L HN 0.640 nan 8.230 nan 0.000 0.432 83 N N 0.297 118.823 118.700 -0.289 0.000 2.394 83 N HA -0.141 4.595 4.740 -0.007 0.000 0.288 83 N C 0.649 176.072 175.510 -0.145 0.000 1.501 83 N CA 0.701 53.609 53.050 -0.238 0.000 0.707 83 N CB -0.058 38.256 38.487 -0.288 0.000 0.936 83 N HN 0.385 nan 8.380 nan 0.000 0.475 84 R N 1.734 122.169 120.500 -0.110 0.000 1.963 84 R HA 0.260 4.596 4.340 -0.007 0.000 0.193 84 R C 1.827 178.095 176.300 -0.052 0.000 1.437 84 R CA 0.621 56.674 56.100 -0.077 0.000 1.176 84 R CB -0.850 29.408 30.300 -0.071 0.000 0.864 84 R HN 0.500 nan 8.270 nan 0.000 0.495 85 L N 0.954 122.153 121.223 -0.041 0.000 1.944 85 L HA -0.145 4.191 4.340 -0.007 0.000 0.218 85 L C 0.266 177.125 176.870 -0.019 0.000 1.075 85 L CA 1.491 56.313 54.840 -0.029 0.000 0.767 85 L CB -0.986 41.056 42.059 -0.029 0.000 0.890 85 L HN 0.444 nan 8.230 nan 0.000 0.434 86 T N -0.921 113.627 114.554 -0.009 0.000 0.561 86 T HA -0.094 4.252 4.350 -0.007 0.000 0.771 86 T C 0.356 175.064 174.700 0.013 0.000 0.992 86 T CA 0.434 62.541 62.100 0.012 0.000 4.065 86 T CB -0.606 68.266 68.868 0.006 0.000 2.296 86 T HN 0.786 nan 8.240 nan 0.000 0.396 87 S N 1.226 116.941 115.700 0.025 0.000 1.687 87 S HA 0.088 4.553 4.470 -0.007 0.000 0.152 87 S C 0.598 175.211 174.600 0.021 0.000 0.619 87 S CA 0.462 58.671 58.200 0.014 0.000 1.520 87 S CB -0.146 63.052 63.200 -0.003 0.000 0.855 87 S HN 0.764 nan 8.310 nan 0.000 0.296 88 E N 1.263 121.479 120.200 0.027 0.000 2.583 88 E HA 0.304 4.650 4.350 -0.007 0.000 0.213 88 E C -0.244 176.395 176.600 0.064 0.000 0.989 88 E CA 0.182 56.599 56.400 0.029 0.000 0.991 88 E CB 0.317 30.020 29.700 0.006 0.000 1.040 88 E HN 0.389 nan 8.360 nan 0.000 0.481 89 D N 0.040 120.500 120.400 0.100 0.000 2.328 89 D HA 0.046 4.682 4.640 -0.007 0.000 0.226 89 D C -0.305 176.125 176.300 0.217 0.000 1.066 89 D CA 0.215 54.334 54.000 0.198 0.000 0.861 89 D CB 0.285 41.216 40.800 0.217 0.000 0.912 89 D HN -0.062 nan 8.370 nan 0.000 0.521 90 S N 0.701 116.479 115.700 0.131 0.000 2.466 90 S HA 0.485 4.951 4.470 -0.007 0.000 0.286 90 S C 0.341 174.978 174.600 0.061 0.000 1.221 90 S CA -0.126 58.145 58.200 0.117 0.000 1.091 90 S CB 0.496 63.753 63.200 0.096 0.000 0.956 90 S HN 0.388 nan 8.310 nan 0.000 0.501 91 A N 3.526 126.358 122.820 0.020 0.000 2.462 91 A HA 0.569 4.885 4.320 -0.007 0.000 0.299 91 A C -1.541 175.918 177.584 -0.208 0.000 1.047 91 A CA -0.707 51.262 52.037 -0.114 0.000 0.581 91 A CB 0.459 19.335 19.000 -0.207 0.000 1.466 91 A HN 0.491 nan 8.150 nan 0.000 0.616 92 V N 0.709 120.443 119.914 -0.299 0.000 2.427 92 V HA 0.542 4.658 4.120 -0.007 0.000 0.286 92 V C -1.247 174.509 176.094 -0.563 0.000 1.034 92 V CA -0.127 61.960 62.300 -0.354 0.000 0.893 92 V CB 0.862 32.476 31.823 -0.348 0.000 0.982 92 V HN 0.639 nan 8.190 nan 0.000 0.452 93 Y N 4.137 124.300 120.300 -0.228 0.000 2.352 93 Y HA 0.640 5.187 4.550 -0.005 0.000 0.339 93 Y C -0.206 175.593 175.900 -0.169 0.000 0.992 93 Y CA -0.464 57.589 58.100 -0.078 0.000 1.100 93 Y CB 1.500 39.995 38.460 0.058 0.000 1.192 93 Y HN 0.496 nan 8.280 nan 0.000 0.458 94 F N 1.369 121.506 119.950 0.313 0.000 2.470 94 F HA 0.539 5.063 4.527 -0.006 0.000 0.329 94 F C -0.115 175.658 175.800 -0.044 0.000 1.072 94 F CA -0.916 57.211 58.000 0.211 0.000 0.989 94 F CB 1.214 40.447 39.000 0.389 0.000 1.193 94 F HN 0.377 nan 8.300 nan 0.000 0.481 95 c N 2.852 121.413 118.600 -0.065 0.000 2.303 95 c HA 0.913 5.479 4.570 -0.007 0.000 0.326 95 c C -0.331 173.422 174.090 -0.561 0.000 1.285 95 c CA -0.233 55.693 56.329 -0.672 0.000 1.675 95 c CB -1.006 41.127 42.510 -0.627 0.000 2.289 95 c HN 0.856 nan 8.230 nan 0.000 0.512 96 A N 6.546 128.856 122.820 -0.850 0.000 2.475 96 A HA 0.922 5.237 4.320 -0.007 0.000 0.301 96 A C -0.818 176.294 177.584 -0.787 0.000 1.059 96 A CA -0.586 50.789 52.037 -1.104 0.000 0.710 96 A CB 1.321 19.078 19.000 -2.070 0.000 1.288 96 A HN 0.925 nan 8.150 nan 0.000 0.408 97 R N 0.419 120.623 120.500 -0.492 0.000 2.808 97 R HA 0.522 4.858 4.340 -0.007 0.000 0.272 97 R C -0.384 175.947 176.300 0.052 0.000 0.995 97 R CA -0.718 55.275 56.100 -0.179 0.000 0.917 97 R CB 1.832 32.008 30.300 -0.208 0.000 1.217 97 R HN 1.032 nan 8.270 nan 0.000 0.471 98 R N 0.281 120.859 120.500 0.129 0.000 2.553 98 R HA 0.498 4.834 4.340 -0.007 0.000 0.263 98 R C 0.257 176.585 176.300 0.048 0.000 1.066 98 R CA -0.331 55.850 56.100 0.135 0.000 1.135 98 R CB 0.917 31.287 30.300 0.117 0.000 1.148 98 R HN 0.643 nan 8.270 nan 0.000 0.558 99 G N 0.954 109.783 108.800 0.048 0.000 2.548 99 G HA2 0.101 4.057 3.960 -0.007 0.000 0.221 99 G HA3 0.101 4.057 3.960 -0.007 0.000 0.221 99 G C -0.301 174.724 174.900 0.208 0.000 1.796 99 G CA -0.548 44.606 45.100 0.091 0.000 0.889 99 G HN 0.352 nan 8.290 nan 0.000 0.599 100 F N 1.224 121.151 119.950 -0.038 0.000 2.587 100 F HA 0.215 4.737 4.527 -0.007 0.000 0.327 100 F C 2.071 177.854 175.800 -0.028 0.000 1.232 100 F CA 0.413 58.376 58.000 -0.062 0.000 1.353 100 F CB 0.540 39.417 39.000 -0.205 0.000 1.156 100 F HN 0.559 nan 8.300 nan 0.000 0.599 101 H N -1.130 118.044 119.070 0.174 0.000 2.395 101 H HA 0.122 4.674 4.556 -0.007 0.000 0.299 101 H C 1.425 176.726 175.328 -0.045 0.000 1.070 101 H CA 1.016 57.078 56.048 0.023 0.000 1.356 101 H CB -0.698 29.042 29.762 -0.036 0.000 1.401 101 H HN 0.503 nan 8.280 nan 0.000 0.524 102 G N 0.045 108.643 108.800 -0.337 0.000 4.125 102 G HA2 0.363 4.319 3.960 -0.007 0.000 0.301 102 G HA3 0.363 4.319 3.960 -0.007 0.000 0.301 102 G C -0.717 174.095 174.900 -0.147 0.000 1.273 102 G CA -0.026 44.998 45.100 -0.126 0.000 1.095 102 G HN 0.600 nan 8.290 nan 0.000 0.582 103 S N -1.193 114.399 115.700 -0.180 0.000 2.706 103 S HA 0.243 4.709 4.470 -0.007 0.000 0.270 103 S C -0.168 174.338 174.600 -0.156 0.000 1.163 103 S CA -0.731 57.395 58.200 -0.124 0.000 1.042 103 S CB 0.602 63.725 63.200 -0.129 0.000 1.079 103 S HN 0.140 nan 8.310 nan 0.000 0.474 104 Y N 2.310 122.538 120.300 -0.121 0.000 2.688 104 Y HA 0.061 4.606 4.550 -0.007 0.000 0.311 104 Y C 1.643 177.297 175.900 -0.411 0.000 1.185 104 Y CA 0.462 58.447 58.100 -0.192 0.000 1.336 104 Y CB -0.599 37.745 38.460 -0.193 0.000 1.015 104 Y HN 0.818 nan 8.280 nan 0.000 0.522 105 S N -0.071 115.512 115.700 -0.196 0.000 2.562 105 S HA 0.092 4.558 4.470 -0.007 0.000 0.281 105 S C -0.487 173.997 174.600 -0.192 0.000 1.333 105 S CA -0.691 57.345 58.200 -0.274 0.000 1.052 105 S CB 0.117 63.236 63.200 -0.136 0.000 0.884 105 S HN 0.124 nan 8.310 nan 0.000 0.506 106 F N 1.751 121.711 119.950 0.016 0.000 2.423 106 F HA 0.497 5.020 4.527 -0.006 0.000 0.356 106 F C 1.260 177.066 175.800 0.010 0.000 1.170 106 F CA -1.356 56.585 58.000 -0.099 0.000 1.163 106 F CB -0.394 38.372 39.000 -0.390 0.000 1.318 106 F HN 0.854 nan 8.300 nan 0.000 0.569 107 A N 3.127 125.961 122.820 0.023 0.000 2.016 107 A HA 0.018 4.334 4.320 -0.007 0.000 0.217 107 A C 0.027 177.401 177.584 -0.350 0.000 1.162 107 A CA 0.807 52.705 52.037 -0.233 0.000 0.662 107 A CB -0.420 18.261 19.000 -0.532 0.000 0.812 107 A HN 0.555 nan 8.150 nan 0.000 0.450 108 Y N -2.114 118.206 120.300 0.034 0.000 2.341 108 Y HA 0.499 5.044 4.550 -0.007 0.000 0.338 108 Y C -0.812 175.035 175.900 -0.089 0.000 0.965 108 Y CA -0.924 57.180 58.100 0.006 0.000 1.108 108 Y CB 1.144 39.522 38.460 -0.137 0.000 1.180 108 Y HN 0.272 nan 8.280 nan 0.000 0.458 109 W N 0.885 122.201 121.300 0.027 0.000 2.864 109 W HA 0.692 5.348 4.660 -0.007 0.000 0.343 109 W C 0.220 176.720 176.519 -0.032 0.000 1.109 109 W CA -1.216 56.102 57.345 -0.045 0.000 1.192 109 W CB 1.627 31.027 29.460 -0.100 0.000 1.426 109 W HN 0.676 nan 8.180 nan 0.000 0.529 110 G N 1.038 109.969 108.800 0.218 0.000 2.580 110 G HA2 0.256 4.211 3.960 -0.007 0.000 0.278 110 G HA3 0.256 4.211 3.960 -0.007 0.000 0.278 110 G C 0.621 175.689 174.900 0.280 0.000 1.212 110 G CA -0.426 44.744 45.100 0.117 0.000 0.939 110 G HN 0.531 nan 8.290 nan 0.000 0.513 111 Q N -0.112 119.795 119.800 0.178 0.000 2.488 111 Q HA 0.193 4.529 4.340 -0.007 0.000 0.211 111 Q C 0.851 176.994 176.000 0.238 0.000 0.967 111 Q CA 0.996 56.927 55.803 0.212 0.000 0.926 111 Q CB -0.445 28.369 28.738 0.126 0.000 0.992 111 Q HN 1.781 nan 8.270 nan 0.000 0.506 112 G N 0.140 109.033 108.800 0.155 0.000 2.692 112 G HA2 -0.146 3.809 3.960 -0.007 0.000 0.686 112 G HA3 -0.146 3.809 3.960 -0.007 0.000 0.686 112 G C -0.901 173.914 174.900 -0.142 0.000 1.243 112 G CA -0.248 44.690 45.100 -0.270 0.000 0.782 112 G HN 0.222 nan 8.290 nan 0.000 0.625 113 T N 1.792 116.262 114.554 -0.141 0.000 2.847 113 T HA 0.520 4.866 4.350 -0.007 0.000 0.291 113 T C 0.086 174.790 174.700 0.006 0.000 0.998 113 T CA -0.424 61.673 62.100 -0.004 0.000 0.967 113 T CB 1.594 70.517 68.868 0.092 0.000 0.954 113 T HN 1.055 nan 8.240 nan 0.000 0.441 114 L N 5.006 126.230 121.223 0.002 0.000 2.349 114 L HA 0.665 5.001 4.340 -0.007 0.000 0.275 114 L C -0.888 176.035 176.870 0.088 0.000 1.115 114 L CA 0.063 54.916 54.840 0.022 0.000 0.820 114 L CB 0.687 42.752 42.059 0.010 0.000 1.135 114 L HN 0.440 nan 8.230 nan 0.000 0.445 115 V N 4.121 124.115 119.914 0.132 0.000 2.525 115 V HA 0.476 4.592 4.120 -0.007 0.000 0.299 115 V C -0.345 175.842 176.094 0.155 0.000 1.034 115 V CA -0.489 61.911 62.300 0.168 0.000 0.863 115 V CB 1.845 33.835 31.823 0.279 0.000 0.999 115 V HN 0.869 nan 8.190 nan 0.000 0.423 116 T N 4.334 118.979 114.554 0.151 0.000 2.792 116 T HA 0.553 4.899 4.350 -0.007 0.000 0.280 116 T C -0.359 174.449 174.700 0.181 0.000 0.990 116 T CA -0.426 61.783 62.100 0.182 0.000 0.960 116 T CB 1.635 70.647 68.868 0.241 0.000 0.939 116 T HN 0.338 nan 8.240 nan 0.000 0.439 117 V N 3.063 123.063 119.914 0.144 0.000 2.370 117 V HA 0.782 4.898 4.120 -0.007 0.000 0.279 117 V C 0.175 176.314 176.094 0.074 0.000 1.029 117 V CA -0.469 61.892 62.300 0.101 0.000 0.870 117 V CB 1.138 33.001 31.823 0.068 0.000 0.984 117 V HN 0.918 nan 8.190 nan 0.000 0.451 118 S N 2.795 118.525 115.700 0.050 0.000 2.537 118 S HA 0.622 5.088 4.470 -0.007 0.000 0.271 118 S C 0.709 175.226 174.600 -0.137 0.000 1.148 118 S CA 0.182 58.331 58.200 -0.084 0.000 0.868 118 S CB 1.918 65.006 63.200 -0.187 0.000 1.115 118 S HN 0.908 nan 8.310 nan 0.000 0.461 119 G N 1.360 110.047 108.800 -0.188 0.000 2.838 119 G HA2 0.473 4.429 3.960 -0.007 0.000 0.210 119 G HA3 0.473 4.429 3.960 -0.007 0.000 0.210 119 G C 0.644 175.412 174.900 -0.221 0.000 1.153 119 G CA 0.461 45.470 45.100 -0.150 0.000 0.778 119 G HN 1.103 nan 8.290 nan 0.000 0.539 120 A N 0.556 123.121 122.820 -0.425 0.000 2.448 120 A HA 0.527 4.843 4.320 -0.007 0.000 0.239 120 A C 0.616 177.975 177.584 -0.375 0.000 1.080 120 A CA 0.043 51.787 52.037 -0.489 0.000 0.779 120 A CB 0.257 18.782 19.000 -0.791 0.000 1.026 120 A HN 0.495 nan 8.150 nan 0.000 0.499 121 K N 0.154 120.491 120.400 -0.105 0.000 2.258 121 K HA 0.590 4.906 4.320 -0.007 0.000 0.236 121 K C -0.585 176.201 176.600 0.310 0.000 1.008 121 K CA -0.606 55.749 56.287 0.114 0.000 0.869 121 K CB 0.604 33.150 32.500 0.076 0.000 1.171 121 K HN 0.408 nan 8.250 nan 0.000 0.447 122 T N 1.906 116.668 114.554 0.348 0.000 2.849 122 T HA 0.042 4.388 4.350 -0.007 0.000 0.289 122 T C -0.570 174.308 174.700 0.296 0.000 1.010 122 T CA 0.370 62.681 62.100 0.351 0.000 1.161 122 T CB -0.104 68.883 68.868 0.197 0.000 0.989 122 T HN 0.554 nan 8.240 nan 0.000 0.523 123 T N 2.570 117.347 114.554 0.371 0.000 2.991 123 T HA 0.589 4.935 4.350 -0.007 0.000 0.303 123 T C 0.016 174.866 174.700 0.251 0.000 1.015 123 T CA -0.742 61.515 62.100 0.262 0.000 1.007 123 T CB 1.510 70.503 68.868 0.208 0.000 1.034 123 T HN 0.766 nan 8.240 nan 0.000 0.446 124 A N 4.949 127.878 122.820 0.182 0.000 2.445 124 A HA 0.652 4.968 4.320 -0.007 0.000 0.242 124 A C -2.160 175.437 177.584 0.022 0.000 1.075 124 A CA -1.086 51.022 52.037 0.119 0.000 0.777 124 A CB -0.223 18.836 19.000 0.099 0.000 1.013 124 A HN 0.543 nan 8.150 nan 0.000 0.493 125 P HA 0.288 nan 4.420 nan 0.000 0.281 125 P C -0.627 176.609 177.300 -0.107 0.000 1.249 125 P CA -0.308 62.762 63.100 -0.049 0.000 0.810 125 P CB 1.330 32.921 31.700 -0.181 0.000 1.008 126 S N 0.437 116.042 115.700 -0.157 0.000 2.541 126 S HA 0.421 4.887 4.470 -0.007 0.000 0.283 126 S C -0.066 174.199 174.600 -0.558 0.000 1.196 126 S CA -0.588 57.402 58.200 -0.350 0.000 1.062 126 S CB 0.857 63.812 63.200 -0.409 0.000 1.009 126 S HN 0.224 nan 8.310 nan 0.000 0.502 127 V N 3.710 123.292 119.914 -0.555 0.000 2.409 127 V HA 0.419 4.535 4.120 -0.007 0.000 0.291 127 V C -1.383 174.460 176.094 -0.418 0.000 1.020 127 V CA -0.656 61.388 62.300 -0.427 0.000 0.848 127 V CB 0.682 32.371 31.823 -0.224 0.000 0.990 127 V HN 0.862 nan 8.190 nan 0.000 0.430 128 Y N 5.948 126.259 120.300 0.019 0.000 2.341 128 Y HA 0.489 5.035 4.550 -0.007 0.000 0.338 128 Y C -2.162 173.764 175.900 0.045 0.000 0.965 128 Y CA -2.839 55.281 58.100 0.032 0.000 1.108 128 Y CB 2.366 40.848 38.460 0.037 0.000 1.180 128 Y HN 0.430 nan 8.280 nan 0.000 0.458 129 P HA 0.152 nan 4.420 nan 0.000 0.276 129 P C -1.035 176.363 177.300 0.163 0.000 1.235 129 P CA 0.014 63.217 63.100 0.171 0.000 0.772 129 P CB 1.321 33.118 31.700 0.161 0.000 0.871 130 L N 3.035 124.349 121.223 0.152 0.000 2.294 130 L HA 0.710 5.046 4.340 -0.007 0.000 0.283 130 L C 0.370 177.272 176.870 0.053 0.000 1.015 130 L CA -0.660 54.243 54.840 0.106 0.000 0.831 130 L CB 1.536 43.659 42.059 0.107 0.000 1.217 130 L HN 0.378 nan 8.230 nan 0.000 0.420 131 A N 4.932 127.787 122.820 0.059 0.000 2.413 131 A HA 0.931 5.247 4.320 -0.007 0.000 0.307 131 A C -2.574 175.045 177.584 0.058 0.000 1.087 131 A CA -1.494 50.563 52.037 0.034 0.000 0.750 131 A CB 1.263 20.395 19.000 0.220 0.000 1.296 131 A HN 0.471 nan 8.150 nan 0.000 0.423 132 P HA 0.281 nan 4.420 nan 0.000 0.268 132 P C 0.171 177.537 177.300 0.110 0.000 1.204 132 P CA 0.308 63.452 63.100 0.073 0.000 0.768 132 P CB 0.623 32.376 31.700 0.088 0.000 0.842 133 A N 3.600 126.463 122.820 0.072 0.000 2.587 133 A HA 0.306 4.622 4.320 -0.007 0.000 0.235 133 A C 1.305 178.933 177.584 0.074 0.000 1.044 133 A CA 0.586 52.662 52.037 0.065 0.000 0.754 133 A CB -1.228 17.797 19.000 0.042 0.000 0.968 133 A HN 1.050 nan 8.150 nan 0.000 0.509 134 A N 1.752 124.613 122.820 0.068 0.000 2.869 134 A HA 0.199 4.515 4.320 -0.007 0.000 0.280 134 A C 2.169 179.798 177.584 0.075 0.000 1.458 134 A CA 1.468 53.540 52.037 0.059 0.000 0.776 134 A CB -1.926 17.100 19.000 0.043 0.000 1.028 134 A HN 3.234 nan 8.150 nan 0.000 0.547 135 G N -0.179 108.691 108.800 0.116 0.000 2.952 135 G HA2 0.141 4.097 3.960 -0.007 0.000 0.346 135 G HA3 0.141 4.097 3.960 -0.007 0.000 0.346 135 G C 1.444 176.448 174.900 0.172 0.000 1.191 135 G CA 3.042 48.226 45.100 0.140 0.000 0.961 135 G HN 2.930 nan 8.290 nan 0.000 0.588 136 A N -1.483 121.381 122.820 0.073 0.000 5.481 136 A HA 0.277 4.593 4.320 -0.007 0.000 0.318 136 A C 1.739 179.423 177.584 0.167 0.000 1.837 136 A CA 3.559 55.645 52.037 0.081 0.000 0.717 136 A CB -1.186 17.867 19.000 0.088 0.000 1.349 136 A HN 3.066 nan 8.150 nan 0.000 0.388 137 A N -2.062 120.884 122.820 0.211 0.000 2.822 137 A HA 0.666 4.982 4.320 -0.007 0.000 0.208 137 A C 0.948 178.633 177.584 0.169 0.000 1.653 137 A CA 1.079 53.298 52.037 0.305 0.000 1.521 137 A CB -0.698 18.457 19.000 0.260 0.000 1.031 137 A HN 3.201 nan 8.150 nan 0.000 0.756 138 G N -0.254 108.621 108.800 0.125 0.000 2.642 138 G HA2 0.338 4.294 3.960 -0.007 0.000 0.231 138 G HA3 0.338 4.294 3.960 -0.007 0.000 0.231 138 G C 0.671 175.605 174.900 0.056 0.000 1.338 138 G CA 0.414 45.556 45.100 0.070 0.000 0.883 138 G HN 2.007 nan 8.290 nan 0.000 0.570 139 A N -0.909 121.934 122.820 0.038 0.000 2.661 139 A HA 0.792 5.108 4.320 -0.007 0.000 0.278 139 A C 1.047 178.645 177.584 0.024 0.000 1.090 139 A CA 1.148 53.203 52.037 0.030 0.000 0.969 139 A CB 0.047 19.062 19.000 0.024 0.000 1.240 139 A HN 2.296 nan 8.150 nan 0.000 0.578 140 G N -0.505 108.310 108.800 0.025 0.000 3.212 140 G HA2 0.426 4.382 3.960 -0.007 0.000 0.188 140 G HA3 0.426 4.382 3.960 -0.007 0.000 0.188 140 G C 0.906 175.819 174.900 0.021 0.000 1.254 140 G CA 0.690 45.801 45.100 0.019 0.000 0.957 140 G HN 0.588 nan 8.290 nan 0.000 0.596 141 S N -1.552 114.158 115.700 0.016 0.000 2.535 141 S HA 0.388 4.854 4.470 -0.007 0.000 0.214 141 S C 0.642 175.252 174.600 0.017 0.000 0.980 141 S CA 0.234 58.444 58.200 0.017 0.000 0.907 141 S CB 0.180 63.387 63.200 0.012 0.000 0.790 141 S HN 0.330 nan 8.310 nan 0.000 0.510 142 S N 0.371 116.078 115.700 0.013 0.000 2.548 142 S HA 0.717 5.183 4.470 -0.007 0.000 0.286 142 S C -1.351 173.248 174.600 -0.001 0.000 1.098 142 S CA -0.608 57.594 58.200 0.002 0.000 0.930 142 S CB 2.100 65.294 63.200 -0.010 0.000 1.070 142 S HN 0.288 nan 8.310 nan 0.000 0.480 143 V N 2.636 122.539 119.914 -0.018 0.000 2.735 143 V HA 0.719 4.835 4.120 -0.007 0.000 0.310 143 V C -0.797 175.214 176.094 -0.138 0.000 1.061 143 V CA -0.128 62.144 62.300 -0.047 0.000 0.913 143 V CB 2.205 34.033 31.823 0.008 0.000 1.005 143 V HN 0.905 nan 8.190 nan 0.000 0.428 144 T N 7.834 122.298 114.554 -0.150 0.000 2.779 144 T HA 0.641 4.987 4.350 -0.007 0.000 0.280 144 T C -0.398 174.142 174.700 -0.266 0.000 0.987 144 T CA -0.170 61.817 62.100 -0.188 0.000 0.966 144 T CB 0.940 69.752 68.868 -0.093 0.000 0.933 144 T HN 0.527 nan 8.240 nan 0.000 0.442 145 L N 1.699 122.702 121.223 -0.367 0.000 2.298 145 L HA 0.970 5.305 4.340 -0.007 0.000 0.268 145 L C 0.696 177.473 176.870 -0.156 0.000 1.010 145 L CA -1.009 53.613 54.840 -0.363 0.000 0.812 145 L CB 1.864 43.579 42.059 -0.573 0.000 1.331 145 L HN 0.776 nan 8.230 nan 0.000 0.450 146 G N -1.075 107.765 108.800 0.067 0.000 2.682 146 G HA2 0.536 4.492 3.960 -0.007 0.000 0.290 146 G HA3 0.536 4.492 3.960 -0.007 0.000 0.290 146 G C -2.306 172.839 174.900 0.408 0.000 1.425 146 G CA -0.369 44.902 45.100 0.285 0.000 0.807 146 G HN 0.641 nan 8.290 nan 0.000 0.482 147 c N 0.493 119.306 118.600 0.355 0.000 2.551 147 c HA 0.740 5.306 4.570 -0.007 0.000 0.332 147 c C -1.200 172.974 174.090 0.140 0.000 1.139 147 c CA -0.701 55.726 56.329 0.164 0.000 1.328 147 c CB 0.293 42.755 42.510 -0.081 0.000 1.903 147 c HN 0.862 nan 8.230 nan 0.000 0.459 148 L N 7.122 128.425 121.223 0.132 0.000 2.305 148 L HA 0.822 5.158 4.340 -0.007 0.000 0.284 148 L C -0.871 176.046 176.870 0.078 0.000 1.013 148 L CA 0.000 54.931 54.840 0.151 0.000 0.819 148 L CB 1.687 43.885 42.059 0.231 0.000 1.227 148 L HN 0.517 nan 8.230 nan 0.000 0.417 149 V N 5.987 125.948 119.914 0.078 0.000 2.378 149 V HA 0.628 4.744 4.120 -0.007 0.000 0.288 149 V C -0.313 175.878 176.094 0.162 0.000 1.016 149 V CA -0.616 61.709 62.300 0.041 0.000 0.840 149 V CB 1.240 33.077 31.823 0.023 0.000 0.994 149 V HN 0.871 nan 8.190 nan 0.000 0.431 150 K N 2.403 122.873 120.400 0.118 0.000 2.533 150 K HA 0.799 5.115 4.320 -0.007 0.000 0.272 150 K C 0.401 177.076 176.600 0.125 0.000 0.985 150 K CA -0.377 56.000 56.287 0.151 0.000 0.876 150 K CB 2.142 34.728 32.500 0.143 0.000 1.452 150 K HN 1.030 nan 8.250 nan 0.000 0.439 151 G N 0.433 109.269 108.800 0.060 0.000 2.137 151 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.237 151 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.237 151 G C -0.526 174.431 174.900 0.094 0.000 1.002 151 G CA 0.900 46.030 45.100 0.050 0.000 0.702 151 G HN 0.795 nan 8.290 nan 0.000 0.515 152 Y N -1.822 118.500 120.300 0.036 0.000 2.568 152 Y HA 0.883 5.429 4.550 -0.006 0.000 0.327 152 Y C -0.442 175.613 175.900 0.258 0.000 1.163 152 Y CA -2.872 55.225 58.100 -0.006 0.000 1.219 152 Y CB 1.429 39.688 38.460 -0.336 0.000 1.308 152 Y HN 0.517 nan 8.280 nan 0.000 0.503 153 F N 2.729 122.847 119.950 0.280 0.000 2.669 153 F HA 0.562 5.085 4.527 -0.007 0.000 0.315 153 F C -3.117 172.941 175.800 0.430 0.000 1.109 153 F CA -1.873 56.337 58.000 0.350 0.000 1.028 153 F CB 2.114 41.240 39.000 0.209 0.000 1.287 153 F HN 0.480 nan 8.300 nan 0.000 0.452 154 P HA 0.269 nan 4.420 nan 0.000 0.314 154 P C -0.996 176.181 177.300 -0.205 0.000 1.306 154 P CA -0.288 62.262 63.100 -0.917 0.000 0.782 154 P CB 1.313 32.283 31.700 -1.217 0.000 1.337 155 E N 0.261 120.171 120.200 -0.483 0.000 2.390 155 E HA 0.225 4.571 4.350 -0.007 0.000 0.261 155 E C -1.711 174.796 176.600 -0.154 0.000 1.076 155 E CA -0.714 55.487 56.400 -0.333 0.000 0.905 155 E CB 0.006 29.383 29.700 -0.538 0.000 0.984 155 E HN 0.442 nan 8.360 nan 0.000 0.427 156 P HA 0.412 nan 4.420 nan 0.000 0.310 156 P C -1.184 176.094 177.300 -0.037 0.000 1.278 156 P CA -0.594 62.476 63.100 -0.051 0.000 0.892 156 P CB 1.503 33.161 31.700 -0.071 0.000 1.352 157 V N -3.493 116.338 119.914 -0.138 0.000 2.876 157 V HA 0.825 4.941 4.120 -0.007 0.000 0.312 157 V C -0.253 175.754 176.094 -0.144 0.000 1.085 157 V CA -0.691 61.477 62.300 -0.221 0.000 0.945 157 V CB 1.096 32.590 31.823 -0.548 0.000 1.017 157 V HN 0.803 nan 8.190 nan 0.000 0.428 158 T N 1.890 116.366 114.554 -0.129 0.000 2.859 158 T HA 0.808 5.154 4.350 -0.007 0.000 0.281 158 T C -0.750 173.871 174.700 -0.132 0.000 1.005 158 T CA -0.598 61.439 62.100 -0.104 0.000 1.025 158 T CB 1.721 70.539 68.868 -0.083 0.000 0.977 158 T HN 1.134 nan 8.240 nan 0.000 0.458 159 L N 2.728 123.875 121.223 -0.126 0.000 2.436 159 L HA 0.763 5.099 4.340 -0.007 0.000 0.268 159 L C -0.468 176.293 176.870 -0.182 0.000 0.974 159 L CA -0.311 54.416 54.840 -0.188 0.000 0.826 159 L CB 2.149 44.094 42.059 -0.190 0.000 1.291 159 L HN 1.202 nan 8.230 nan 0.000 0.406 160 T N -0.800 113.603 114.554 -0.252 0.000 2.865 160 T HA 0.604 4.950 4.350 -0.007 0.000 0.294 160 T C -1.500 173.014 174.700 -0.310 0.000 1.119 160 T CA -0.634 61.371 62.100 -0.159 0.000 1.007 160 T CB 1.296 70.126 68.868 -0.062 0.000 1.225 160 T HN 0.522 nan 8.240 nan 0.000 0.515 161 W N 0.573 121.859 121.300 -0.024 0.000 2.587 161 W HA 0.590 5.246 4.660 -0.007 0.000 0.324 161 W C 0.464 176.977 176.519 -0.009 0.000 1.040 161 W CA -0.340 56.995 57.345 -0.017 0.000 1.222 161 W CB 0.780 30.225 29.460 -0.026 0.000 1.381 161 W HN 0.995 nan 8.180 nan 0.000 0.483 162 N N 2.660 121.495 118.700 0.225 0.000 2.714 162 N HA -0.275 4.461 4.740 -0.007 0.000 0.252 162 N C 0.175 175.733 175.510 0.081 0.000 1.014 162 N CA 0.867 54.001 53.050 0.140 0.000 0.735 162 N CB -0.743 37.832 38.487 0.147 0.000 0.924 162 N HN 0.573 nan 8.380 nan 0.000 0.540 163 S N -2.661 113.064 115.700 0.042 0.000 3.476 163 S HA -0.225 4.241 4.470 -0.007 0.000 0.309 163 S C 1.348 175.961 174.600 0.023 0.000 1.222 163 S CA 1.703 59.913 58.200 0.016 0.000 0.922 163 S CB -1.516 61.693 63.200 0.016 0.000 1.023 163 S HN 1.256 nan 8.310 nan 0.000 0.591 164 G N -0.335 108.493 108.800 0.047 0.000 2.213 164 G HA2 -0.313 3.642 3.960 -0.007 0.000 0.226 164 G HA3 -0.313 3.642 3.960 -0.007 0.000 0.226 164 G C 0.871 175.802 174.900 0.053 0.000 0.992 164 G CA 0.813 45.941 45.100 0.046 0.000 0.632 164 G HN 1.642 nan 8.290 nan 0.000 0.511 165 S N -0.665 115.069 115.700 0.057 0.000 2.515 165 S HA 0.352 4.818 4.470 -0.007 0.000 0.231 165 S C 0.998 175.628 174.600 0.050 0.000 0.987 165 S CA 0.806 59.034 58.200 0.046 0.000 0.936 165 S CB 0.263 63.489 63.200 0.043 0.000 0.766 165 S HN 0.759 nan 8.310 nan 0.000 0.528 166 L N 2.443 123.715 121.223 0.082 0.000 2.301 166 L HA 0.413 4.749 4.340 -0.007 0.000 0.278 166 L C 0.566 177.475 176.870 0.064 0.000 1.022 166 L CA -0.210 54.666 54.840 0.060 0.000 0.854 166 L CB 1.459 43.569 42.059 0.085 0.000 1.226 166 L HN 0.421 nan 8.230 nan 0.000 0.429 167 S N -0.463 115.242 115.700 0.010 0.000 2.619 167 S HA 0.192 4.658 4.470 -0.007 0.000 0.238 167 S C 0.717 175.279 174.600 -0.063 0.000 1.068 167 S CA -0.322 57.877 58.200 -0.003 0.000 0.926 167 S CB 0.392 63.593 63.200 0.000 0.000 0.864 167 S HN 0.441 nan 8.310 nan 0.000 0.493 168 S N 1.278 116.933 115.700 -0.075 0.000 2.585 168 S HA 0.532 4.998 4.470 -0.007 0.000 0.273 168 S C 1.208 175.713 174.600 -0.158 0.000 1.339 168 S CA 0.252 58.391 58.200 -0.102 0.000 1.028 168 S CB 0.485 63.642 63.200 -0.073 0.000 0.906 168 S HN 1.222 nan 8.310 nan 0.000 0.528 169 G N 0.614 109.303 108.800 -0.184 0.000 2.258 169 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.274 169 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.274 169 G C -0.019 174.680 174.900 -0.336 0.000 1.021 169 G CA 0.278 45.243 45.100 -0.225 0.000 0.798 169 G HN 0.620 nan 8.290 nan 0.000 0.507 170 V N 1.255 120.936 119.914 -0.387 0.000 2.532 170 V HA 0.616 4.732 4.120 -0.007 0.000 0.295 170 V C 0.015 175.790 176.094 -0.531 0.000 1.041 170 V CA -0.854 61.241 62.300 -0.342 0.000 0.926 170 V CB 1.758 33.501 31.823 -0.132 0.000 0.992 170 V HN 0.377 nan 8.190 nan 0.000 0.457 171 H N 1.953 120.973 119.070 -0.084 0.000 3.013 171 H HA 0.401 4.953 4.556 -0.007 0.000 0.326 171 H C -0.758 174.366 175.328 -0.340 0.000 0.973 171 H CA -0.353 55.520 56.048 -0.291 0.000 1.369 171 H CB 1.987 31.577 29.762 -0.286 0.000 1.598 171 H HN 0.551 nan 8.280 nan 0.000 0.518 172 T N 5.004 119.391 114.554 -0.278 0.000 2.791 172 T HA 0.361 4.707 4.350 -0.007 0.000 0.288 172 T C -0.010 174.553 174.700 -0.228 0.000 0.999 172 T CA -0.519 61.523 62.100 -0.096 0.000 0.952 172 T CB 0.214 69.096 68.868 0.023 0.000 0.938 172 T HN 0.156 nan 8.240 nan 0.000 0.444 173 F N 3.136 123.156 119.950 0.117 0.000 2.379 173 F HA 0.469 4.992 4.527 -0.007 0.000 0.332 173 F C -1.837 174.017 175.800 0.090 0.000 1.096 173 F CA -2.804 55.254 58.000 0.096 0.000 1.105 173 F CB -0.074 38.979 39.000 0.088 0.000 1.189 173 F HN 0.306 nan 8.300 nan 0.000 0.515 174 P HA 0.095 nan 4.420 nan 0.000 0.264 174 P C -0.789 176.633 177.300 0.204 0.000 1.183 174 P CA -0.048 63.161 63.100 0.183 0.000 0.763 174 P CB 0.382 32.175 31.700 0.155 0.000 0.807 175 A N 3.059 125.999 122.820 0.200 0.000 2.407 175 A HA 0.471 4.787 4.320 -0.007 0.000 0.248 175 A C 0.129 177.855 177.584 0.236 0.000 1.082 175 A CA -0.260 51.922 52.037 0.243 0.000 0.785 175 A CB 0.056 19.242 19.000 0.309 0.000 1.020 175 A HN 0.469 nan 8.150 nan 0.000 0.489 176 V N 1.577 121.597 119.914 0.177 0.000 2.628 176 V HA 0.654 4.770 4.120 -0.007 0.000 0.306 176 V C 0.312 176.401 176.094 -0.008 0.000 1.045 176 V CA -1.153 61.206 62.300 0.099 0.000 0.905 176 V CB 1.046 32.898 31.823 0.048 0.000 0.997 176 V HN 0.887 nan 8.190 nan 0.000 0.436 177 L N 3.352 124.504 121.223 -0.118 0.000 2.294 177 L HA 0.584 4.920 4.340 -0.007 0.000 0.203 177 L C 1.054 177.774 176.870 -0.250 0.000 1.150 177 L CA 1.607 56.225 54.840 -0.370 0.000 0.847 177 L CB 0.135 42.022 42.059 -0.286 0.000 1.231 177 L HN 1.932 nan 8.230 nan 0.000 0.568 178 A N -0.109 122.558 122.820 -0.254 0.000 4.292 178 A HA 0.100 4.416 4.320 -0.007 0.000 0.163 178 A C 0.600 178.081 177.584 -0.173 0.000 2.017 178 A CA 0.443 52.381 52.037 -0.166 0.000 1.489 178 A CB -1.628 17.304 19.000 -0.114 0.000 0.374 178 A HN 0.799 nan 8.150 nan 0.000 0.631 179 D N -2.022 118.247 120.400 -0.219 0.000 2.734 179 D HA -0.191 4.445 4.640 -0.007 0.000 0.194 179 D C 0.246 176.422 176.300 -0.206 0.000 1.459 179 D CA 2.042 55.919 54.000 -0.205 0.000 1.925 179 D CB -0.668 40.050 40.800 -0.136 0.000 1.370 179 D HN 0.928 nan 8.370 nan 0.000 0.511 180 L N 1.599 122.711 121.223 -0.185 0.000 2.514 180 L HA 0.296 4.632 4.340 -0.007 0.000 0.257 180 L C -0.557 176.154 176.870 -0.264 0.000 1.101 180 L CA -0.795 53.960 54.840 -0.142 0.000 0.911 180 L CB 0.669 42.696 42.059 -0.053 0.000 1.162 180 L HN 0.017 nan 8.230 nan 0.000 0.477 181 Y N 0.877 120.931 120.300 -0.410 0.000 3.161 181 Y HA -0.215 4.330 4.550 -0.007 0.000 0.370 181 Y C 1.139 176.666 175.900 -0.621 0.000 1.199 181 Y CA 1.307 59.029 58.100 -0.630 0.000 1.581 181 Y CB 0.189 38.011 38.460 -1.064 0.000 1.076 181 Y HN 0.459 nan 8.280 nan 0.000 0.602 182 T N 5.447 119.965 114.554 -0.060 0.000 2.881 182 T HA 0.676 5.022 4.350 -0.007 0.000 0.290 182 T C -1.217 173.588 174.700 0.175 0.000 1.000 182 T CA -0.807 61.343 62.100 0.084 0.000 0.978 182 T CB 0.390 69.288 68.868 0.051 0.000 0.997 182 T HN 0.572 nan 8.240 nan 0.000 0.443 183 L N 2.198 123.566 121.223 0.241 0.000 2.491 183 L HA 1.040 5.376 4.340 -0.007 0.000 0.254 183 L C -0.687 176.298 176.870 0.192 0.000 1.048 183 L CA -0.809 54.163 54.840 0.221 0.000 0.855 183 L CB 1.629 43.842 42.059 0.256 0.000 1.466 183 L HN 0.690 nan 8.230 nan 0.000 0.409 184 S N -0.582 115.253 115.700 0.225 0.000 2.638 184 S HA 0.922 5.388 4.470 -0.007 0.000 0.274 184 S C -0.822 174.008 174.600 0.383 0.000 1.157 184 S CA -0.188 58.153 58.200 0.235 0.000 0.826 184 S CB 1.316 64.614 63.200 0.163 0.000 1.139 184 S HN 1.361 nan 8.310 nan 0.000 0.474 185 S N 0.437 116.366 115.700 0.382 0.000 2.536 185 S HA 0.781 5.247 4.470 -0.007 0.000 0.271 185 S C -1.055 173.871 174.600 0.543 0.000 1.134 185 S CA -0.237 58.255 58.200 0.486 0.000 0.897 185 S CB 1.383 64.837 63.200 0.424 0.000 1.094 185 S HN 1.651 nan 8.310 nan 0.000 0.473 186 S N 2.242 118.211 115.700 0.449 0.000 2.536 186 S HA 0.859 5.325 4.470 -0.007 0.000 0.298 186 S C -0.968 173.573 174.600 -0.099 0.000 1.083 186 S CA -0.724 57.605 58.200 0.215 0.000 0.995 186 S CB 1.542 64.886 63.200 0.240 0.000 1.058 186 S HN 1.206 nan 8.310 nan 0.000 0.488 187 V N 1.807 121.436 119.914 -0.475 0.000 2.709 187 V HA 0.754 4.870 4.120 -0.007 0.000 0.308 187 V C -1.165 174.655 176.094 -0.456 0.000 1.062 187 V CA -0.111 61.759 62.300 -0.716 0.000 0.901 187 V CB 2.206 33.114 31.823 -1.525 0.000 1.003 187 V HN 1.142 nan 8.190 nan 0.000 0.425 188 T N 6.366 120.736 114.554 -0.308 0.000 2.809 188 T HA 0.679 5.025 4.350 -0.007 0.000 0.284 188 T C -0.419 174.177 174.700 -0.173 0.000 0.992 188 T CA -0.294 61.685 62.100 -0.202 0.000 0.957 188 T CB 1.281 70.089 68.868 -0.099 0.000 0.942 188 T HN 1.068 nan 8.240 nan 0.000 0.439 189 V N 0.448 120.272 119.914 -0.151 0.000 3.164 189 V HA 0.744 4.860 4.120 -0.007 0.000 0.313 189 V C 0.106 176.179 176.094 -0.034 0.000 1.188 189 V CA -1.151 61.096 62.300 -0.089 0.000 1.058 189 V CB 1.350 33.126 31.823 -0.078 0.000 1.110 189 V HN 0.689 nan 8.190 nan 0.000 0.453 190 T N 1.593 116.145 114.554 -0.004 0.000 2.853 190 T HA 0.129 4.475 4.350 -0.007 0.000 0.298 190 T C 1.410 176.141 174.700 0.052 0.000 0.978 190 T CA 0.762 62.873 62.100 0.018 0.000 1.152 190 T CB 0.909 69.789 68.868 0.019 0.000 0.914 190 T HN 0.848 nan 8.240 nan 0.000 0.539 191 S N 3.000 118.732 115.700 0.055 0.000 2.380 191 S HA -0.189 4.277 4.470 -0.007 0.000 0.229 191 S C 2.391 177.056 174.600 0.108 0.000 1.043 191 S CA 1.841 60.097 58.200 0.092 0.000 1.038 191 S CB -0.354 62.887 63.200 0.069 0.000 0.872 191 S HN 0.950 nan 8.310 nan 0.000 0.456 192 S N 0.980 116.721 115.700 0.068 0.000 2.515 192 S HA -0.072 4.394 4.470 -0.007 0.000 0.231 192 S C 1.710 176.346 174.600 0.061 0.000 0.987 192 S CA 1.215 59.446 58.200 0.053 0.000 0.936 192 S CB -0.770 62.449 63.200 0.031 0.000 0.766 192 S HN 0.719 nan 8.310 nan 0.000 0.528 193 T N -3.696 110.912 114.554 0.091 0.000 3.100 193 T HA 0.177 4.522 4.350 -0.007 0.000 0.253 193 T C -0.208 174.598 174.700 0.175 0.000 1.118 193 T CA -0.479 61.681 62.100 0.101 0.000 1.058 193 T CB -0.401 68.519 68.868 0.085 0.000 0.953 193 T HN 0.590 nan 8.240 nan 0.000 0.515 194 W N 2.388 123.684 121.300 -0.006 0.000 2.883 194 W HA 0.534 5.190 4.660 -0.007 0.000 0.335 194 W C -2.532 173.990 176.519 0.004 0.000 1.083 194 W CA -2.495 54.850 57.345 -0.000 0.000 1.233 194 W CB 2.149 31.605 29.460 -0.008 0.000 1.412 194 W HN -0.235 nan 8.180 nan 0.000 0.490 195 P HA 0.072 nan 4.420 nan 0.000 0.255 195 P C 0.804 177.874 177.300 -0.384 0.000 1.301 195 P CA 0.770 63.182 63.100 -1.147 0.000 0.817 195 P CB 0.129 31.085 31.700 -1.239 0.000 1.259 196 A N 1.363 124.069 122.820 -0.188 0.000 1.859 196 A HA -0.176 4.140 4.320 -0.007 0.000 0.217 196 A C 1.098 178.666 177.584 -0.027 0.000 1.198 196 A CA 1.329 53.317 52.037 -0.081 0.000 0.629 196 A CB -0.877 18.104 19.000 -0.031 0.000 0.830 196 A HN 0.291 nan 8.150 nan 0.000 0.446 197 E N 1.153 121.375 120.200 0.036 0.000 2.035 197 E HA 0.375 4.721 4.350 -0.007 0.000 0.271 197 E C -0.137 176.553 176.600 0.150 0.000 0.953 197 E CA -0.127 56.319 56.400 0.076 0.000 0.777 197 E CB 1.026 30.773 29.700 0.078 0.000 1.104 197 E HN 0.539 nan 8.360 nan 0.000 0.408 198 S N 3.188 118.964 115.700 0.127 0.000 2.542 198 S HA -0.004 4.462 4.470 -0.007 0.000 0.287 198 S C 0.264 175.013 174.600 0.249 0.000 1.315 198 S CA 0.020 58.336 58.200 0.194 0.000 1.037 198 S CB 0.364 63.642 63.200 0.130 0.000 0.822 198 S HN 0.452 nan 8.310 nan 0.000 0.513 199 I N 1.678 122.442 120.570 0.323 0.000 2.534 199 I HA 0.342 4.508 4.170 -0.007 0.000 0.288 199 I C -0.642 175.672 176.117 0.328 0.000 1.077 199 I CA -0.445 61.032 61.300 0.295 0.000 1.051 199 I CB 2.505 40.620 38.000 0.191 0.000 1.234 199 I HN 0.674 nan 8.210 nan 0.000 0.425 200 T N 4.156 118.894 114.554 0.307 0.000 2.886 200 T HA 0.364 4.709 4.350 -0.007 0.000 0.292 200 T C -0.436 174.304 174.700 0.067 0.000 1.012 200 T CA -0.526 61.688 62.100 0.189 0.000 0.982 200 T CB 1.352 70.281 68.868 0.102 0.000 1.018 200 T HN 0.704 nan 8.240 nan 0.000 0.451 201 c N 2.949 121.413 118.600 -0.226 0.000 2.365 201 c HA 0.699 5.265 4.570 -0.007 0.000 0.351 201 c C 0.001 173.866 174.090 -0.375 0.000 1.240 201 c CA -1.188 54.723 56.329 -0.697 0.000 2.062 201 c CB -0.276 41.500 42.510 -1.224 0.000 2.387 201 c HN 0.769 nan 8.230 nan 0.000 0.537 202 N N 2.204 120.692 118.700 -0.354 0.000 2.446 202 N HA 0.490 5.226 4.740 -0.007 0.000 0.265 202 N C -1.170 174.201 175.510 -0.232 0.000 0.975 202 N CA -0.223 52.698 53.050 -0.215 0.000 0.928 202 N CB 2.018 40.419 38.487 -0.143 0.000 1.160 202 N HN 0.621 nan 8.380 nan 0.000 0.495 203 V N 1.126 120.921 119.914 -0.198 0.000 2.495 203 V HA 0.729 4.845 4.120 -0.007 0.000 0.298 203 V C -0.090 175.916 176.094 -0.147 0.000 1.031 203 V CA -0.782 61.401 62.300 -0.194 0.000 0.871 203 V CB 1.432 33.128 31.823 -0.213 0.000 0.988 203 V HN 0.764 nan 8.190 nan 0.000 0.432 204 A N 3.107 125.845 122.820 -0.135 0.000 2.355 204 A HA 0.722 5.038 4.320 -0.007 0.000 0.317 204 A C -0.784 176.760 177.584 -0.068 0.000 1.094 204 A CA -0.521 51.461 52.037 -0.091 0.000 0.764 204 A CB 1.042 19.993 19.000 -0.082 0.000 1.230 204 A HN 0.989 nan 8.150 nan 0.000 0.448 205 H N 3.953 122.922 119.070 -0.168 0.000 2.866 205 H HA 0.280 4.832 4.556 -0.007 0.000 0.287 205 H C -2.283 172.975 175.328 -0.116 0.000 1.106 205 H CA -1.956 53.982 56.048 -0.182 0.000 1.396 205 H CB 1.656 31.303 29.762 -0.192 0.000 1.469 205 H HN 0.378 nan 8.280 nan 0.000 0.500 206 P HA -0.230 nan 4.420 nan 0.000 0.214 206 P C 1.474 178.571 177.300 -0.339 0.000 1.169 206 P CA 2.370 65.325 63.100 -0.242 0.000 0.908 206 P CB 0.163 31.754 31.700 -0.181 0.000 0.791 207 A N -0.275 122.216 122.820 -0.548 0.000 1.958 207 A HA -0.247 4.069 4.320 -0.007 0.000 0.221 207 A C 2.180 179.576 177.584 -0.315 0.000 1.178 207 A CA 2.735 54.505 52.037 -0.444 0.000 0.642 207 A CB -1.562 17.152 19.000 -0.476 0.000 0.816 207 A HN 0.399 nan 8.150 nan 0.000 0.453 208 S N -2.764 112.708 115.700 -0.379 0.000 2.540 208 S HA 0.291 4.757 4.470 -0.007 0.000 0.218 208 S C 0.681 175.255 174.600 -0.043 0.000 0.977 208 S CA 0.793 58.955 58.200 -0.064 0.000 0.918 208 S CB -0.073 63.234 63.200 0.179 0.000 0.806 208 S HN 0.867 nan 8.310 nan 0.000 0.496 209 S N 0.701 116.344 115.700 -0.095 0.000 3.561 209 S HA -0.135 4.331 4.470 -0.007 0.000 0.318 209 S C 0.160 174.743 174.600 -0.028 0.000 1.181 209 S CA 1.111 59.276 58.200 -0.058 0.000 0.916 209 S CB -2.333 60.843 63.200 -0.040 0.000 0.966 209 S HN 0.778 nan 8.310 nan 0.000 0.550 210 T N 1.841 116.390 114.554 -0.007 0.000 2.895 210 T HA 0.626 4.972 4.350 -0.007 0.000 0.283 210 T C -0.069 174.624 174.700 -0.012 0.000 1.014 210 T CA -0.583 61.521 62.100 0.006 0.000 1.037 210 T CB 1.638 70.529 68.868 0.039 0.000 1.006 210 T HN 0.204 nan 8.240 nan 0.000 0.468 211 K N 1.171 121.554 120.400 -0.028 0.000 2.469 211 K HA 0.736 5.051 4.320 -0.007 0.000 0.254 211 K C -1.648 174.919 176.600 -0.055 0.000 0.939 211 K CA -0.892 55.365 56.287 -0.049 0.000 0.812 211 K CB 2.641 35.112 32.500 -0.048 0.000 1.301 211 K HN 0.273 nan 8.250 nan 0.000 0.433 212 V N 1.963 121.830 119.914 -0.078 0.000 2.569 212 V HA 0.241 4.357 4.120 -0.007 0.000 0.301 212 V C -1.331 174.709 176.094 -0.089 0.000 1.044 212 V CA -0.934 61.319 62.300 -0.078 0.000 0.874 212 V CB 1.926 33.690 31.823 -0.097 0.000 1.002 212 V HN 0.743 nan 8.190 nan 0.000 0.424 213 D N 3.938 124.300 120.400 -0.063 0.000 2.472 213 D HA 0.288 4.924 4.640 -0.007 0.000 0.234 213 D C -0.319 175.960 176.300 -0.036 0.000 1.088 213 D CA -0.572 53.391 54.000 -0.061 0.000 0.882 213 D CB 2.182 42.960 40.800 -0.037 0.000 1.037 213 D HN 0.289 nan 8.370 nan 0.000 0.520 214 K N 2.002 122.371 120.400 -0.050 0.000 2.253 214 K HA 0.151 4.467 4.320 -0.007 0.000 0.277 214 K C -0.203 176.424 176.600 0.045 0.000 1.053 214 K CA -0.625 55.660 56.287 -0.003 0.000 0.892 214 K CB 0.930 33.423 32.500 -0.012 0.000 1.102 214 K HN 0.079 nan 8.250 nan 0.000 0.469 215 K N 4.877 125.327 120.400 0.082 0.000 2.270 215 K HA 0.200 4.516 4.320 -0.007 0.000 0.276 215 K C -0.422 176.293 176.600 0.190 0.000 1.023 215 K CA -0.550 55.821 56.287 0.139 0.000 0.955 215 K CB 0.536 33.109 32.500 0.122 0.000 0.975 215 K HN 0.488 nan 8.250 nan 0.000 0.471 216 I N 4.296 125.033 120.570 0.278 0.000 2.304 216 I HA 0.218 4.384 4.170 -0.007 0.000 0.291 216 I C -0.012 176.406 176.117 0.501 0.000 1.018 216 I CA -0.040 61.463 61.300 0.340 0.000 1.260 216 I CB 0.725 38.895 38.000 0.283 0.000 1.390 216 I HN 0.714 nan 8.210 nan 0.000 0.475 217 E N 6.896 127.332 120.200 0.392 0.000 2.299 217 E HA 0.506 4.852 4.350 -0.007 0.000 0.265 217 E C -2.466 174.319 176.600 0.309 0.000 0.911 217 E CA -1.899 54.685 56.400 0.307 0.000 0.789 217 E CB 1.745 31.530 29.700 0.141 0.000 1.246 217 E HN 0.303 nan 8.360 nan 0.000 0.427 218 P HA 0.005 nan 4.420 nan 0.000 0.267 218 P C -1.046 176.319 177.300 0.108 0.000 1.200 218 P CA 0.182 63.338 63.100 0.094 0.000 0.772 218 P CB 0.478 32.108 31.700 -0.117 0.000 0.855 219 R N 0.711 121.283 120.500 0.121 0.000 2.817 219 R HA 0.856 5.192 4.340 -0.007 0.000 0.268 219 R C -0.194 176.145 176.300 0.065 0.000 1.027 219 R CA -1.034 55.118 56.100 0.087 0.000 0.928 219 R CB 0.362 30.723 30.300 0.101 0.000 1.228 219 R HN 0.444 nan 8.270 nan 0.000 0.469 220 G N 0.000 108.828 108.800 0.047 0.000 5.446 220 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 220 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 220 G CA 0.000 45.121 45.100 0.035 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925