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 2x28_1_A DATA FIRST_RESID 4 DATA SEQUENCE TScETEGSSI SFTVEKAGHV VRFNcPSTLE EIKPAYEAGD STKVcTTADc DATA SEQUENCE SNEAALKDVL KSASLAQAEG SXXSGGNDFT LTVDALPEAE TSVFFLcQRT DATA SEQUENCE GAXXXXXXXX XXXXXDKcGV HILVKAAPQA PVcSAQDHTL ELQITAANSD DATA SEQUENCE TSFVcGGTFN VIKPANAAKV LQXDScETEV DLVSLVPHAS RSALEQSGLI DATA SEQUENCE KLSVTDLPQQ QQKLcYRcED SSQKAcKVLV TVSAS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.893 174.700 0.322 0.000 1.109 4 T CA 0.000 62.298 62.100 0.329 0.000 1.349 4 T CB 0.000 68.972 68.868 0.173 0.000 0.612 5 S N 0.529 116.363 115.700 0.223 0.000 2.475 5 S HA 0.489 4.952 4.470 -0.011 0.000 0.298 5 S C -0.202 174.508 174.600 0.185 0.000 1.119 5 S CA -0.393 57.926 58.200 0.197 0.000 1.085 5 S CB 1.074 64.349 63.200 0.125 0.000 1.028 5 S HN 0.569 nan 8.310 nan 0.000 0.489 6 c N 5.738 124.462 118.600 0.205 0.000 2.298 6 c HA 0.342 4.905 4.570 -0.011 0.000 0.451 6 c C 1.426 175.585 174.090 0.115 0.000 1.028 6 c CA -0.447 55.977 56.329 0.159 0.000 1.324 6 c CB -2.352 40.267 42.510 0.181 0.000 1.534 6 c HN 1.001 nan 8.230 nan 0.000 0.528 7 E N 0.633 120.887 120.200 0.090 0.000 2.112 7 E HA -0.041 4.302 4.350 -0.011 0.000 0.190 7 E C 0.527 177.160 176.600 0.056 0.000 0.979 7 E CA 0.740 57.181 56.400 0.069 0.000 0.814 7 E CB 0.000 29.734 29.700 0.057 0.000 0.762 7 E HN 0.550 nan 8.360 nan 0.000 0.460 8 T N 2.756 117.340 114.554 0.050 0.000 2.738 8 T HA 0.132 4.475 4.350 -0.011 0.000 0.298 8 T C -0.384 174.338 174.700 0.037 0.000 0.962 8 T CA -0.344 61.779 62.100 0.038 0.000 0.972 8 T CB 0.755 69.641 68.868 0.030 0.000 0.928 8 T HN 0.050 nan 8.240 nan 0.000 0.474 9 E N 1.634 121.854 120.200 0.033 0.000 2.502 9 E HA 0.222 4.566 4.350 -0.011 0.000 0.261 9 E C 1.392 178.005 176.600 0.023 0.000 0.974 9 E CA 0.698 57.115 56.400 0.030 0.000 0.936 9 E CB 0.197 29.912 29.700 0.026 0.000 0.926 9 E HN 0.950 nan 8.360 nan 0.000 0.459 10 G N 2.410 111.222 108.800 0.021 0.000 2.284 10 G HA2 -0.332 3.621 3.960 -0.011 0.000 0.261 10 G HA3 -0.332 3.621 3.960 -0.011 0.000 0.261 10 G C 0.636 175.544 174.900 0.013 0.000 0.997 10 G CA 0.507 45.615 45.100 0.013 0.000 0.621 10 G HN 0.501 nan 8.290 nan 0.000 0.534 11 S N -0.987 114.725 115.700 0.020 0.000 2.646 11 S HA 0.782 5.246 4.470 -0.011 0.000 0.273 11 S C 0.277 174.893 174.600 0.026 0.000 1.168 11 S CA 0.580 58.791 58.200 0.019 0.000 1.013 11 S CB 1.580 64.791 63.200 0.019 0.000 1.098 11 S HN 1.232 nan 8.310 nan 0.000 0.544 12 S N 0.062 115.775 115.700 0.022 0.000 2.541 12 S HA 0.677 5.140 4.470 -0.011 0.000 0.271 12 S C -1.258 173.341 174.600 -0.002 0.000 1.133 12 S CA -0.881 57.337 58.200 0.029 0.000 0.876 12 S CB 0.604 63.830 63.200 0.043 0.000 1.105 12 S HN 0.642 nan 8.310 nan 0.000 0.470 13 I N 1.214 121.771 120.570 -0.021 0.000 2.646 13 I HA 0.909 5.073 4.170 -0.011 0.000 0.299 13 I C -0.593 175.381 176.117 -0.238 0.000 1.036 13 I CA -0.659 60.556 61.300 -0.143 0.000 1.074 13 I CB 2.250 40.185 38.000 -0.109 0.000 1.258 13 I HN 0.663 nan 8.210 nan 0.000 0.430 14 S N 3.296 118.712 115.700 -0.474 0.000 2.661 14 S HA 0.849 5.313 4.470 -0.011 0.000 0.285 14 S C -1.048 173.033 174.600 -0.864 0.000 1.138 14 S CA -0.664 57.257 58.200 -0.466 0.000 0.855 14 S CB 1.893 64.973 63.200 -0.200 0.000 1.136 14 S HN 0.630 nan 8.310 nan 0.000 0.484 15 F N -0.599 119.270 119.950 -0.135 0.000 2.662 15 F HA 0.692 5.213 4.527 -0.010 0.000 0.312 15 F C -0.169 175.549 175.800 -0.137 0.000 1.113 15 F CA -0.583 57.367 58.000 -0.082 0.000 0.951 15 F CB 2.380 41.370 39.000 -0.016 0.000 1.344 15 F HN 0.592 nan 8.300 nan 0.000 0.462 16 T N 1.472 116.100 114.554 0.125 0.000 2.861 16 T HA 0.571 4.914 4.350 -0.011 0.000 0.287 16 T C -1.195 173.548 174.700 0.071 0.000 1.003 16 T CA -0.640 61.480 62.100 0.033 0.000 0.977 16 T CB 1.844 70.709 68.868 -0.005 0.000 0.996 16 T HN 0.314 nan 8.240 nan 0.000 0.448 17 V N 4.026 123.962 119.914 0.037 0.000 2.348 17 V HA 0.286 4.400 4.120 -0.011 0.000 0.270 17 V C 0.669 176.752 176.094 -0.018 0.000 1.037 17 V CA -0.418 61.905 62.300 0.039 0.000 0.872 17 V CB 0.720 32.572 31.823 0.048 0.000 1.002 17 V HN 1.019 nan 8.190 nan 0.000 0.464 18 E N 3.080 123.239 120.200 -0.069 0.000 2.434 18 E HA 0.292 4.635 4.350 -0.011 0.000 0.207 18 E C 0.187 176.674 176.600 -0.189 0.000 0.929 18 E CA -0.050 56.287 56.400 -0.105 0.000 1.001 18 E CB 0.665 30.316 29.700 -0.082 0.000 1.016 18 E HN 0.548 nan 8.360 nan 0.000 0.502 19 K N 0.871 121.053 120.400 -0.363 0.000 2.371 19 K HA 0.669 4.983 4.320 -0.011 0.000 0.251 19 K C -0.810 175.681 176.600 -0.182 0.000 0.934 19 K CA -1.016 55.039 56.287 -0.388 0.000 0.798 19 K CB 2.202 34.260 32.500 -0.737 0.000 1.204 19 K HN 0.109 nan 8.250 nan 0.000 0.427 20 A N 0.643 123.429 122.820 -0.057 0.000 2.561 20 A HA 0.354 4.667 4.320 -0.011 0.000 0.234 20 A C 1.198 178.842 177.584 0.101 0.000 1.055 20 A CA 1.321 53.372 52.037 0.023 0.000 0.756 20 A CB -0.694 18.320 19.000 0.023 0.000 0.986 20 A HN 0.997 nan 8.150 nan 0.000 0.505 21 G N 0.875 109.738 108.800 0.106 0.000 2.184 21 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.264 21 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.264 21 G C 0.270 175.281 174.900 0.186 0.000 0.975 21 G CA 0.754 45.930 45.100 0.126 0.000 0.642 21 G HN 1.089 nan 8.290 nan 0.000 0.536 22 H N -0.624 118.455 119.070 0.016 0.000 2.508 22 H HA 0.560 5.108 4.556 -0.013 0.000 0.358 22 H C 0.362 175.699 175.328 0.014 0.000 1.212 22 H CA -0.019 56.038 56.048 0.015 0.000 1.356 22 H CB 2.008 31.781 29.762 0.019 0.000 1.525 22 H HN 0.583 nan 8.280 nan 0.000 0.578 23 V N -0.186 119.779 119.914 0.086 0.000 3.001 23 V HA 0.629 4.742 4.120 -0.011 0.000 0.314 23 V C -0.779 175.325 176.094 0.017 0.000 1.099 23 V CA -0.717 61.603 62.300 0.033 0.000 0.989 23 V CB 1.939 33.751 31.823 -0.018 0.000 1.040 23 V HN 0.401 nan 8.190 nan 0.000 0.434 24 V N 3.651 123.553 119.914 -0.020 0.000 2.638 24 V HA 0.665 4.778 4.120 -0.011 0.000 0.306 24 V C -0.306 175.675 176.094 -0.188 0.000 1.052 24 V CA -0.638 61.584 62.300 -0.129 0.000 0.885 24 V CB 2.093 33.844 31.823 -0.120 0.000 0.999 24 V HN 1.037 nan 8.190 nan 0.000 0.424 25 R N 4.811 125.143 120.500 -0.279 0.000 2.562 25 R HA 0.759 5.092 4.340 -0.011 0.000 0.298 25 R C -1.196 174.935 176.300 -0.281 0.000 0.961 25 R CA -0.412 55.535 56.100 -0.256 0.000 0.881 25 R CB 2.164 32.353 30.300 -0.184 0.000 1.159 25 R HN 0.665 nan 8.270 nan 0.000 0.450 26 F N -0.729 119.069 119.950 -0.252 0.000 2.650 26 F HA 0.544 5.064 4.527 -0.012 0.000 0.320 26 F C -0.922 174.928 175.800 0.083 0.000 1.091 26 F CA -1.224 56.733 58.000 -0.073 0.000 0.962 26 F CB 1.809 40.808 39.000 -0.002 0.000 1.363 26 F HN 0.297 nan 8.300 nan 0.000 0.482 27 N N 0.858 119.747 118.700 0.315 0.000 2.296 27 N HA 0.340 5.073 4.740 -0.011 0.000 0.294 27 N C -1.919 173.774 175.510 0.306 0.000 1.033 27 N CA -0.355 52.803 53.050 0.180 0.000 0.839 27 N CB 2.019 40.556 38.487 0.084 0.000 1.395 27 N HN 0.841 nan 8.380 nan 0.000 0.479 28 c N 5.010 123.795 118.600 0.308 0.000 2.281 28 c HA 0.440 5.003 4.570 -0.011 0.000 0.336 28 c C -1.828 172.353 174.090 0.151 0.000 1.217 28 c CA -1.035 55.448 56.329 0.258 0.000 1.730 28 c CB 0.304 42.993 42.510 0.297 0.000 2.338 28 c HN 0.570 nan 8.230 nan 0.000 0.521 29 P HA 0.102 nan 4.420 nan 0.000 0.274 29 P C 0.786 178.121 177.300 0.059 0.000 1.256 29 P CA 0.129 63.273 63.100 0.074 0.000 0.795 29 P CB 0.494 32.236 31.700 0.070 0.000 1.038 30 S N -1.112 114.610 115.700 0.037 0.000 2.440 30 S HA -0.180 4.284 4.470 -0.011 0.000 0.240 30 S C 1.868 176.489 174.600 0.035 0.000 1.014 30 S CA 2.011 60.228 58.200 0.029 0.000 0.980 30 S CB -1.622 61.587 63.200 0.016 0.000 0.775 30 S HN 0.603 nan 8.310 nan 0.000 0.499 31 T N 0.449 115.027 114.554 0.040 0.000 3.043 31 T HA 0.294 4.637 4.350 -0.011 0.000 0.263 31 T C 0.466 175.195 174.700 0.047 0.000 1.094 31 T CA 0.461 62.585 62.100 0.039 0.000 1.127 31 T CB -0.322 68.568 68.868 0.037 0.000 0.905 31 T HN 0.472 nan 8.240 nan 0.000 0.490 32 L N 1.519 122.779 121.223 0.061 0.000 2.511 32 L HA 0.417 4.750 4.340 -0.011 0.000 0.252 32 L C 0.889 177.813 176.870 0.091 0.000 1.542 32 L CA -0.251 54.632 54.840 0.072 0.000 0.822 32 L CB 1.129 43.235 42.059 0.078 0.000 1.050 32 L HN 0.116 nan 8.230 nan 0.000 0.516 33 E N 1.212 121.461 120.200 0.081 0.000 2.299 33 E HA -0.052 4.291 4.350 -0.011 0.000 0.193 33 E C 0.440 177.112 176.600 0.121 0.000 0.998 33 E CA 0.340 56.794 56.400 0.091 0.000 0.851 33 E CB 0.632 30.369 29.700 0.061 0.000 0.795 33 E HN 0.580 nan 8.360 nan 0.000 0.492 34 E N 1.346 121.609 120.200 0.106 0.000 2.146 34 E HA 0.197 4.540 4.350 -0.011 0.000 0.282 34 E C -0.601 176.064 176.600 0.108 0.000 0.989 34 E CA -0.368 56.099 56.400 0.112 0.000 0.799 34 E CB 0.956 30.709 29.700 0.088 0.000 1.088 34 E HN 0.186 nan 8.360 nan 0.000 0.397 35 I N 4.221 124.851 120.570 0.099 0.000 2.581 35 I HA 0.183 4.347 4.170 -0.011 0.000 0.288 35 I C -0.497 175.661 176.117 0.069 0.000 1.047 35 I CA -0.149 61.153 61.300 0.003 0.000 1.374 35 I CB 0.520 38.316 38.000 -0.341 0.000 1.423 35 I HN 0.484 nan 8.210 nan 0.000 0.549 36 K N 8.156 128.624 120.400 0.114 0.000 2.345 36 K HA 0.556 4.869 4.320 -0.011 0.000 0.255 36 K C -2.633 174.120 176.600 0.255 0.000 0.934 36 K CA -1.940 54.433 56.287 0.143 0.000 0.801 36 K CB 1.871 34.434 32.500 0.105 0.000 1.137 36 K HN 0.238 nan 8.250 nan 0.000 0.424 37 P HA -0.006 nan 4.420 nan 0.000 0.269 37 P C -1.109 176.277 177.300 0.143 0.000 1.215 37 P CA -0.234 62.960 63.100 0.158 0.000 0.780 37 P CB 0.762 32.548 31.700 0.144 0.000 0.898 38 A N 3.019 125.901 122.820 0.105 0.000 2.546 38 A HA -0.009 4.304 4.320 -0.011 0.000 0.243 38 A C -0.284 177.374 177.584 0.123 0.000 1.063 38 A CA 0.150 52.255 52.037 0.112 0.000 0.757 38 A CB -0.923 18.127 19.000 0.083 0.000 0.991 38 A HN 0.578 nan 8.150 nan 0.000 0.503 39 Y N 2.098 122.441 120.300 0.073 0.000 2.526 39 Y HA 0.301 4.844 4.550 -0.012 0.000 0.330 39 Y C 0.255 176.204 175.900 0.082 0.000 1.156 39 Y CA 0.875 59.030 58.100 0.091 0.000 1.419 39 Y CB 0.466 39.035 38.460 0.181 0.000 1.250 39 Y HN 0.673 nan 8.280 nan 0.000 0.540 40 E N 4.203 123.904 120.200 -0.831 0.000 2.331 40 E HA 0.527 4.870 4.350 -0.011 0.000 0.275 40 E C -1.162 174.936 176.600 -0.835 0.000 0.895 40 E CA -0.813 55.223 56.400 -0.606 0.000 0.753 40 E CB 1.923 31.477 29.700 -0.242 0.000 1.216 40 E HN 0.753 nan 8.360 nan 0.000 0.434 41 A N 1.206 123.748 122.820 -0.462 0.000 2.252 41 A HA 0.784 5.097 4.320 -0.011 0.000 0.305 41 A C 0.987 178.520 177.584 -0.085 0.000 1.097 41 A CA 0.536 52.452 52.037 -0.201 0.000 0.849 41 A CB 0.163 19.196 19.000 0.055 0.000 1.142 41 A HN 0.743 nan 8.150 nan 0.000 0.499 42 G N 0.318 109.113 108.800 -0.008 0.000 2.685 42 G HA2 -0.363 3.590 3.960 -0.011 0.000 0.329 42 G HA3 -0.363 3.590 3.960 -0.011 0.000 0.329 42 G C 0.502 175.397 174.900 -0.009 0.000 1.271 42 G CA 1.086 46.188 45.100 0.003 0.000 1.003 42 G HN 0.736 nan 8.290 nan 0.000 0.549 43 D N 0.728 121.123 120.400 -0.009 0.000 2.371 43 D HA 0.199 4.833 4.640 -0.011 0.000 0.221 43 D C 2.493 178.783 176.300 -0.018 0.000 0.986 43 D CA 1.233 55.229 54.000 -0.007 0.000 0.899 43 D CB -0.060 40.738 40.800 -0.004 0.000 0.902 43 D HN 0.242 nan 8.370 nan 0.000 0.530 44 S N -0.827 114.849 115.700 -0.040 0.000 2.556 44 S HA 0.053 4.516 4.470 -0.011 0.000 0.216 44 S C 0.686 175.244 174.600 -0.071 0.000 0.970 44 S CA -0.137 58.032 58.200 -0.052 0.000 0.912 44 S CB 0.497 63.658 63.200 -0.064 0.000 0.790 44 S HN 0.123 nan 8.310 nan 0.000 0.504 45 T N 3.710 118.220 114.554 -0.072 0.000 2.916 45 T HA 0.176 4.520 4.350 -0.011 0.000 0.303 45 T C 0.075 174.781 174.700 0.011 0.000 1.025 45 T CA 0.419 62.479 62.100 -0.066 0.000 1.142 45 T CB 0.456 69.314 68.868 -0.015 0.000 0.947 45 T HN 0.199 nan 8.240 nan 0.000 0.544 46 K N 1.537 121.963 120.400 0.044 0.000 2.259 46 K HA 0.710 5.024 4.320 -0.011 0.000 0.249 46 K C -0.493 176.202 176.600 0.158 0.000 0.942 46 K CA -0.990 55.342 56.287 0.074 0.000 0.816 46 K CB 2.104 34.632 32.500 0.047 0.000 1.155 46 K HN 0.473 nan 8.250 nan 0.000 0.428 47 V N -1.930 118.027 119.914 0.072 0.000 2.960 47 V HA 0.541 4.654 4.120 -0.011 0.000 0.315 47 V C -0.246 175.800 176.094 -0.081 0.000 1.087 47 V CA -0.960 61.300 62.300 -0.066 0.000 0.982 47 V CB 1.531 33.230 31.823 -0.208 0.000 1.039 47 V HN 0.869 nan 8.190 nan 0.000 0.437 48 c N 2.391 120.901 118.600 -0.150 0.000 2.466 48 c HA 0.622 5.185 4.570 -0.011 0.000 0.379 48 c C 1.815 175.940 174.090 0.058 0.000 1.251 48 c CA 0.476 56.781 56.329 -0.039 0.000 2.263 48 c CB 0.757 43.251 42.510 -0.028 0.000 2.511 48 c HN 1.125 nan 8.230 nan 0.000 0.573 49 T N -2.452 112.130 114.554 0.045 0.000 3.044 49 T HA 0.195 4.538 4.350 -0.011 0.000 0.260 49 T C 0.287 174.970 174.700 -0.028 0.000 1.019 49 T CA 0.098 62.269 62.100 0.118 0.000 0.921 49 T CB -0.193 68.702 68.868 0.046 0.000 1.053 49 T HN 0.817 nan 8.240 nan 0.000 0.533 50 T N -1.777 112.597 114.554 -0.300 0.000 2.906 50 T HA 0.794 5.137 4.350 -0.011 0.000 0.295 50 T C 1.423 175.522 174.700 -1.003 0.000 1.061 50 T CA -0.328 61.375 62.100 -0.663 0.000 1.000 50 T CB 1.651 70.307 68.868 -0.354 0.000 1.103 50 T HN 0.005 nan 8.240 nan 0.000 0.486 51 A N 1.414 123.463 122.820 -1.285 0.000 1.940 51 A HA -0.102 4.211 4.320 -0.011 0.000 0.219 51 A C 1.892 179.265 177.584 -0.351 0.000 1.176 51 A CA 1.996 53.510 52.037 -0.873 0.000 0.631 51 A CB -0.995 17.662 19.000 -0.573 0.000 0.814 51 A HN 0.983 nan 8.150 nan 0.000 0.446 52 D N -2.120 118.111 120.400 -0.283 0.000 2.363 52 D HA -0.034 4.599 4.640 -0.011 0.000 0.226 52 D C 0.669 176.906 176.300 -0.105 0.000 1.020 52 D CA 0.708 54.618 54.000 -0.149 0.000 0.892 52 D CB -1.036 39.691 40.800 -0.121 0.000 0.900 52 D HN 0.362 nan 8.370 nan 0.000 0.531 53 c N 0.333 118.856 118.600 -0.129 0.000 4.417 53 c HA -0.188 4.376 4.570 -0.011 0.000 0.284 53 c C 2.102 176.160 174.090 -0.053 0.000 1.379 53 c CA 0.907 57.195 56.329 -0.067 0.000 1.918 53 c CB -3.042 39.462 42.510 -0.010 0.000 1.280 53 c HN 0.636 nan 8.230 nan 0.000 0.783 54 S N -0.794 114.861 115.700 -0.075 0.000 2.489 54 S HA 0.037 4.500 4.470 -0.011 0.000 0.228 54 S C 0.153 174.722 174.600 -0.051 0.000 0.995 54 S CA 0.977 59.144 58.200 -0.055 0.000 0.934 54 S CB 0.038 63.201 63.200 -0.062 0.000 0.771 54 S HN 0.793 nan 8.310 nan 0.000 0.522 55 N N 0.955 119.615 118.700 -0.066 0.000 2.314 55 N HA 0.601 5.334 4.740 -0.011 0.000 0.304 55 N C -1.197 174.292 175.510 -0.034 0.000 1.073 55 N CA -0.626 52.394 53.050 -0.050 0.000 0.822 55 N CB 1.769 40.220 38.487 -0.060 0.000 1.280 55 N HN 0.302 nan 8.380 nan 0.000 0.489 56 E N 0.414 120.604 120.200 -0.017 0.000 2.367 56 E HA 0.843 5.186 4.350 -0.011 0.000 0.273 56 E C -1.313 175.287 176.600 0.000 0.000 0.903 56 E CA -1.168 55.230 56.400 -0.005 0.000 0.764 56 E CB 2.375 32.078 29.700 0.005 0.000 1.252 56 E HN 0.549 nan 8.360 nan 0.000 0.446 57 A N 0.686 123.508 122.820 0.005 0.000 2.594 57 A HA 0.769 5.083 4.320 -0.011 0.000 0.291 57 A C -1.193 176.400 177.584 0.014 0.000 1.105 57 A CA -0.398 51.643 52.037 0.008 0.000 0.694 57 A CB 1.316 20.320 19.000 0.007 0.000 1.291 57 A HN 0.631 nan 8.150 nan 0.000 0.410 58 A N 0.395 123.223 122.820 0.013 0.000 2.548 58 A HA 0.358 4.671 4.320 -0.011 0.000 0.247 58 A C 1.208 178.805 177.584 0.023 0.000 1.067 58 A CA 0.427 52.474 52.037 0.017 0.000 0.757 58 A CB -0.365 18.642 19.000 0.011 0.000 0.996 58 A HN 2.004 nan 8.150 nan 0.000 0.504 59 L N 2.965 124.211 121.223 0.038 0.000 2.021 59 L HA -0.247 4.087 4.340 -0.011 0.000 0.215 59 L C 2.325 179.215 176.870 0.034 0.000 1.074 59 L CA 2.693 57.562 54.840 0.048 0.000 0.760 59 L CB -0.397 41.712 42.059 0.083 0.000 0.889 59 L HN 0.773 nan 8.230 nan 0.000 0.433 60 K N -0.815 119.601 120.400 0.027 0.000 2.286 60 K HA -0.157 4.157 4.320 -0.011 0.000 0.203 60 K C 1.340 177.949 176.600 0.015 0.000 1.045 60 K CA 1.586 57.885 56.287 0.020 0.000 0.935 60 K CB -1.050 31.459 32.500 0.015 0.000 0.737 60 K HN 0.489 nan 8.250 nan 0.000 0.460 61 D N 0.114 120.522 120.400 0.013 0.000 2.360 61 D HA 0.050 4.684 4.640 -0.011 0.000 0.210 61 D C 1.509 177.815 176.300 0.010 0.000 1.047 61 D CA 0.181 54.188 54.000 0.010 0.000 0.854 61 D CB 0.564 41.369 40.800 0.008 0.000 0.936 61 D HN -0.006 nan 8.370 nan 0.000 0.514 62 V N -0.098 119.824 119.914 0.013 0.000 2.908 62 V HA 0.173 4.286 4.120 -0.011 0.000 0.240 62 V C 0.695 176.796 176.094 0.011 0.000 1.117 62 V CA 0.531 62.837 62.300 0.010 0.000 1.133 62 V CB 0.897 32.724 31.823 0.007 0.000 0.857 62 V HN 0.009 nan 8.190 nan 0.000 0.478 63 L N 0.802 122.035 121.223 0.017 0.000 2.471 63 L HA 0.424 4.757 4.340 -0.011 0.000 0.263 63 L C 0.978 177.862 176.870 0.023 0.000 0.985 63 L CA -0.454 54.398 54.840 0.020 0.000 0.868 63 L CB 1.844 43.919 42.059 0.026 0.000 1.203 63 L HN -0.053 nan 8.230 nan 0.000 0.429 64 K N 0.694 121.104 120.400 0.017 0.000 2.089 64 K HA -0.169 4.144 4.320 -0.011 0.000 0.210 64 K C 1.480 178.092 176.600 0.020 0.000 1.048 64 K CA 1.884 58.180 56.287 0.016 0.000 0.926 64 K CB -0.091 32.415 32.500 0.011 0.000 0.714 64 K HN 0.665 nan 8.250 nan 0.000 0.448 65 S N -1.102 114.611 115.700 0.023 0.000 2.664 65 S HA 0.441 4.905 4.470 -0.011 0.000 0.245 65 S C 0.203 174.824 174.600 0.035 0.000 1.019 65 S CA -0.490 57.725 58.200 0.026 0.000 0.996 65 S CB 0.466 63.679 63.200 0.022 0.000 0.878 65 S HN 0.217 nan 8.310 nan 0.000 0.493 66 A N 1.759 124.604 122.820 0.043 0.000 2.286 66 A HA 0.827 5.140 4.320 -0.011 0.000 0.286 66 A C 0.346 177.969 177.584 0.065 0.000 1.097 66 A CA -0.348 51.724 52.037 0.058 0.000 0.821 66 A CB 0.865 19.907 19.000 0.070 0.000 1.076 66 A HN 1.010 nan 8.150 nan 0.000 0.490 67 S N -0.076 115.670 115.700 0.077 0.000 2.570 67 S HA 0.693 5.156 4.470 -0.011 0.000 0.286 67 S C -1.168 173.508 174.600 0.126 0.000 1.099 67 S CA -0.635 57.619 58.200 0.089 0.000 0.913 67 S CB 1.363 64.604 63.200 0.068 0.000 1.085 67 S HN 1.132 nan 8.310 nan 0.000 0.480 68 L N 2.134 123.458 121.223 0.167 0.000 2.325 68 L HA 0.872 5.205 4.340 -0.011 0.000 0.281 68 L C -0.191 176.857 176.870 0.297 0.000 1.004 68 L CA -0.334 54.648 54.840 0.237 0.000 0.823 68 L CB 1.140 43.387 42.059 0.314 0.000 1.236 68 L HN 1.120 nan 8.230 nan 0.000 0.415 69 A N 4.585 127.497 122.820 0.155 0.000 2.311 69 A HA 0.799 5.113 4.320 -0.011 0.000 0.334 69 A C -1.029 176.428 177.584 -0.211 0.000 1.139 69 A CA -0.522 51.539 52.037 0.040 0.000 0.830 69 A CB 1.341 20.317 19.000 -0.041 0.000 1.234 69 A HN 0.707 nan 8.150 nan 0.000 0.483 70 Q N -0.169 119.364 119.800 -0.445 0.000 2.347 70 Q HA 0.660 4.993 4.340 -0.011 0.000 0.271 70 Q C -1.257 174.396 176.000 -0.579 0.000 1.064 70 Q CA -0.656 54.639 55.803 -0.845 0.000 0.800 70 Q CB 2.134 30.099 28.738 -1.288 0.000 1.304 70 Q HN 1.240 nan 8.270 nan 0.000 0.438 71 A N 3.023 125.463 122.820 -0.633 0.000 2.587 71 A HA 0.490 4.804 4.320 -0.011 0.000 0.293 71 A C -1.227 176.111 177.584 -0.411 0.000 1.087 71 A CA -0.742 51.051 52.037 -0.407 0.000 0.692 71 A CB 1.567 20.384 19.000 -0.304 0.000 1.291 71 A HN 0.786 nan 8.150 nan 0.000 0.407 72 E N 0.492 120.529 120.200 -0.273 0.000 2.392 72 E HA 0.346 4.690 4.350 -0.011 0.000 0.264 72 E C 0.757 177.239 176.600 -0.198 0.000 1.024 72 E CA 0.403 56.673 56.400 -0.216 0.000 0.903 72 E CB 0.939 30.552 29.700 -0.144 0.000 0.963 72 E HN 0.762 nan 8.360 nan 0.000 0.432 73 G N 1.719 110.419 108.800 -0.168 0.000 2.588 73 G HA2 0.148 4.101 3.960 -0.011 0.000 0.278 73 G HA3 0.148 4.101 3.960 -0.011 0.000 0.278 73 G C 0.013 174.859 174.900 -0.090 0.000 1.307 73 G CA -0.571 44.448 45.100 -0.134 0.000 1.016 73 G HN 0.461 nan 8.290 nan 0.000 0.503 78 G N 2.728 111.524 108.800 -0.007 0.000 2.937 78 G HA2 0.546 4.499 3.960 -0.011 0.000 0.160 78 G HA3 0.546 4.499 3.960 -0.011 0.000 0.160 78 G C 1.161 176.048 174.900 -0.020 0.000 1.863 78 G CA 0.676 45.763 45.100 -0.022 0.000 0.941 78 G HN 1.920 nan 8.290 nan 0.000 0.419 79 G N -0.322 108.465 108.800 -0.023 0.000 2.514 79 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.265 79 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.265 79 G C -0.125 174.730 174.900 -0.075 0.000 1.150 79 G CA 0.320 45.410 45.100 -0.016 0.000 0.959 79 G HN 0.916 nan 8.290 nan 0.000 0.556 80 N N 1.599 120.247 118.700 -0.087 0.000 2.249 80 N HA 0.515 5.249 4.740 -0.011 0.000 0.296 80 N C -1.887 173.343 175.510 -0.466 0.000 1.051 80 N CA -0.598 52.263 53.050 -0.314 0.000 0.815 80 N CB 1.925 40.179 38.487 -0.388 0.000 1.487 80 N HN 0.472 nan 8.380 nan 0.000 0.475 81 D N 1.046 121.055 120.400 -0.652 0.000 2.177 81 D HA 0.444 5.077 4.640 -0.011 0.000 0.247 81 D C -0.667 174.959 176.300 -1.123 0.000 1.063 81 D CA 0.217 53.821 54.000 -0.660 0.000 0.867 81 D CB 0.887 41.444 40.800 -0.404 0.000 1.168 81 D HN 0.250 nan 8.370 nan 0.000 0.445 82 F N 0.236 119.736 119.950 -0.750 0.000 2.520 82 F HA 0.435 4.955 4.527 -0.013 0.000 0.322 82 F C 0.504 175.914 175.800 -0.650 0.000 1.103 82 F CA -0.715 56.793 58.000 -0.821 0.000 0.926 82 F CB 2.105 40.349 39.000 -1.259 0.000 1.154 82 F HN -0.070 nan 8.300 nan 0.000 0.453 83 T N 4.131 118.554 114.554 -0.219 0.000 2.815 83 T HA 0.477 4.820 4.350 -0.011 0.000 0.289 83 T C -1.196 173.499 174.700 -0.008 0.000 1.000 83 T CA -0.407 61.618 62.100 -0.125 0.000 0.958 83 T CB 1.189 69.984 68.868 -0.122 0.000 0.944 83 T HN 0.404 nan 8.240 nan 0.000 0.442 84 L N 4.046 125.296 121.223 0.045 0.000 2.282 84 L HA 0.638 4.972 4.340 -0.011 0.000 0.288 84 L C -0.280 176.632 176.870 0.070 0.000 1.033 84 L CA 0.173 55.078 54.840 0.109 0.000 0.807 84 L CB 1.202 43.375 42.059 0.191 0.000 1.209 84 L HN 0.588 nan 8.230 nan 0.000 0.423 85 T N 4.185 118.780 114.554 0.068 0.000 2.829 85 T HA 0.595 4.939 4.350 -0.011 0.000 0.280 85 T C -0.756 173.983 174.700 0.066 0.000 0.999 85 T CA -0.482 61.653 62.100 0.057 0.000 0.983 85 T CB 1.674 70.566 68.868 0.041 0.000 0.968 85 T HN 0.287 nan 8.240 nan 0.000 0.446 86 V N 3.452 123.406 119.914 0.067 0.000 2.350 86 V HA 0.226 4.339 4.120 -0.011 0.000 0.285 86 V C 0.300 176.426 176.094 0.053 0.000 1.014 86 V CA -0.649 61.684 62.300 0.056 0.000 0.831 86 V CB 1.427 33.280 31.823 0.050 0.000 1.000 86 V HN 0.818 nan 8.190 nan 0.000 0.433 87 D N 3.322 123.748 120.400 0.043 0.000 2.084 87 D HA 0.037 4.671 4.640 -0.011 0.000 0.196 87 D C 0.957 177.277 176.300 0.034 0.000 0.985 87 D CA 1.668 55.691 54.000 0.039 0.000 0.826 87 D CB 0.231 41.050 40.800 0.032 0.000 0.978 87 D HN 0.668 nan 8.370 nan 0.000 0.456 88 A N 0.351 123.187 122.820 0.026 0.000 2.330 88 A HA 0.540 4.853 4.320 -0.011 0.000 0.313 88 A C -0.323 177.269 177.584 0.013 0.000 1.124 88 A CA -0.601 51.447 52.037 0.018 0.000 0.774 88 A CB 0.887 19.895 19.000 0.013 0.000 1.198 88 A HN 0.091 nan 8.150 nan 0.000 0.465 89 L N 3.859 125.086 121.223 0.006 0.000 2.461 89 L HA 0.249 4.582 4.340 -0.011 0.000 0.272 89 L C -1.473 175.397 176.870 0.000 0.000 1.197 89 L CA -1.304 53.536 54.840 0.000 0.000 0.836 89 L CB 0.542 42.594 42.059 -0.010 0.000 1.105 89 L HN 0.567 nan 8.230 nan 0.000 0.477 90 P HA 0.032 nan 4.420 nan 0.000 0.273 90 P C 0.007 177.305 177.300 -0.003 0.000 1.250 90 P CA -0.325 62.775 63.100 -0.000 0.000 0.793 90 P CB 1.016 32.716 31.700 0.000 0.000 1.011 91 E N 0.333 120.531 120.200 -0.003 0.000 2.072 91 E HA 0.009 4.352 4.350 -0.011 0.000 0.191 91 E C 0.659 177.257 176.600 -0.003 0.000 0.985 91 E CA 1.013 57.411 56.400 -0.004 0.000 0.801 91 E CB -0.576 29.122 29.700 -0.005 0.000 0.750 91 E HN 0.587 nan 8.360 nan 0.000 0.452 92 A N 0.183 123.003 122.820 -0.001 0.000 2.337 92 A HA 0.413 4.727 4.320 -0.011 0.000 0.331 92 A C -0.526 177.058 177.584 0.001 0.000 1.137 92 A CA -0.536 51.502 52.037 0.001 0.000 0.807 92 A CB 0.745 19.747 19.000 0.003 0.000 1.250 92 A HN 0.119 nan 8.150 nan 0.000 0.468 93 E N 0.329 120.530 120.200 0.002 0.000 2.465 93 E HA 0.262 4.606 4.350 -0.011 0.000 0.260 93 E C -0.323 176.280 176.600 0.005 0.000 0.980 93 E CA 0.631 57.032 56.400 0.001 0.000 0.927 93 E CB 0.361 30.065 29.700 0.006 0.000 0.934 93 E HN 0.582 nan 8.360 nan 0.000 0.459 94 T N 2.736 117.288 114.554 -0.003 0.000 2.993 94 T HA 0.335 4.678 4.350 -0.011 0.000 0.312 94 T C -1.202 173.479 174.700 -0.031 0.000 1.115 94 T CA -0.629 61.470 62.100 -0.002 0.000 1.027 94 T CB 1.423 70.292 68.868 0.001 0.000 1.116 94 T HN 0.300 nan 8.240 nan 0.000 0.464 95 S N 2.217 117.900 115.700 -0.028 0.000 2.489 95 S HA 0.739 5.202 4.470 -0.011 0.000 0.291 95 S C -0.108 174.320 174.600 -0.286 0.000 1.151 95 S CA -0.659 57.454 58.200 -0.144 0.000 1.082 95 S CB 1.160 64.331 63.200 -0.047 0.000 1.019 95 S HN 0.852 nan 8.310 nan 0.000 0.492 96 V N 0.966 120.609 119.914 -0.452 0.000 2.864 96 V HA 0.855 4.968 4.120 -0.011 0.000 0.314 96 V C -1.296 174.339 176.094 -0.764 0.000 1.073 96 V CA -0.895 61.134 62.300 -0.452 0.000 0.956 96 V CB 1.230 32.874 31.823 -0.297 0.000 1.023 96 V HN 0.714 nan 8.190 nan 0.000 0.435 97 F N 1.759 121.452 119.950 -0.428 0.000 2.588 97 F HA 0.903 5.424 4.527 -0.011 0.000 0.314 97 F C -0.659 174.654 175.800 -0.812 0.000 1.069 97 F CA -0.644 57.103 58.000 -0.421 0.000 0.931 97 F CB 2.234 41.112 39.000 -0.204 0.000 1.260 97 F HN 0.500 nan 8.300 nan 0.000 0.465 98 F N 0.918 120.940 119.950 0.120 0.000 2.643 98 F HA 0.717 5.236 4.527 -0.013 0.000 0.314 98 F C -0.921 174.895 175.800 0.027 0.000 1.096 98 F CA -1.044 56.976 58.000 0.033 0.000 0.953 98 F CB 1.663 40.630 39.000 -0.055 0.000 1.345 98 F HN 0.106 nan 8.300 nan 0.000 0.468 99 L N 1.035 122.396 121.223 0.230 0.000 2.333 99 L HA 0.629 4.963 4.340 -0.011 0.000 0.269 99 L C -1.215 175.737 176.870 0.137 0.000 1.010 99 L CA -0.774 54.151 54.840 0.143 0.000 0.818 99 L CB 2.042 44.157 42.059 0.094 0.000 1.306 99 L HN 0.587 nan 8.230 nan 0.000 0.430 100 c N 1.947 120.620 118.600 0.123 0.000 2.295 100 c HA 0.559 5.122 4.570 -0.011 0.000 0.331 100 c C 0.082 174.229 174.090 0.095 0.000 1.280 100 c CA -0.567 55.835 56.329 0.122 0.000 1.746 100 c CB 0.522 43.123 42.510 0.153 0.000 2.328 100 c HN 0.800 nan 8.230 nan 0.000 0.521 101 Q N 2.231 122.083 119.800 0.086 0.000 2.544 101 Q HA 0.582 4.915 4.340 -0.011 0.000 0.291 101 Q C -1.077 174.962 176.000 0.064 0.000 1.068 101 Q CA -0.943 54.901 55.803 0.068 0.000 0.785 101 Q CB 1.238 30.011 28.738 0.059 0.000 1.481 101 Q HN 0.633 nan 8.270 nan 0.000 0.430 102 R N 0.872 121.403 120.500 0.052 0.000 2.522 102 R HA 0.135 4.468 4.340 -0.011 0.000 0.284 102 R C -0.363 175.965 176.300 0.047 0.000 1.032 102 R CA 0.496 56.624 56.100 0.046 0.000 1.049 102 R CB 0.194 30.516 30.300 0.037 0.000 0.956 102 R HN 0.549 nan 8.270 nan 0.000 0.422 103 T N 2.463 117.046 114.554 0.048 0.000 2.718 103 T HA -0.013 4.331 4.350 -0.011 0.000 0.265 103 T C 1.453 176.176 174.700 0.039 0.000 1.014 103 T CA 1.261 63.388 62.100 0.046 0.000 1.172 103 T CB 0.171 69.062 68.868 0.039 0.000 1.007 103 T HN 0.922 nan 8.240 nan 0.000 0.500 104 G N 1.825 110.649 108.800 0.040 0.000 2.253 104 G HA2 -0.113 3.840 3.960 -0.011 0.000 0.251 104 G HA3 -0.113 3.840 3.960 -0.011 0.000 0.251 104 G C 0.482 175.400 174.900 0.031 0.000 0.998 104 G CA 0.078 45.198 45.100 0.034 0.000 0.621 104 G HN 1.270 nan 8.290 nan 0.000 0.524 120 K N -0.155 120.262 120.400 0.029 0.000 2.480 120 K HA 0.678 4.991 4.320 -0.011 0.000 0.258 120 K C -1.352 175.274 176.600 0.044 0.000 0.990 120 K CA -0.751 55.560 56.287 0.040 0.000 0.857 120 K CB 2.859 35.382 32.500 0.037 0.000 1.384 120 K HN 0.100 nan 8.250 nan 0.000 0.446 121 c N 0.802 119.438 118.600 0.060 0.000 2.455 121 c HA 0.741 5.304 4.570 -0.011 0.000 0.320 121 c C 0.194 174.329 174.090 0.074 0.000 1.226 121 c CA -0.152 56.215 56.329 0.064 0.000 1.569 121 c CB 0.410 42.966 42.510 0.076 0.000 2.200 121 c HN 0.892 nan 8.230 nan 0.000 0.491 122 G N 3.812 112.652 108.800 0.067 0.000 2.367 122 G HA2 0.608 4.561 3.960 -0.011 0.000 0.314 122 G HA3 0.608 4.561 3.960 -0.011 0.000 0.314 122 G C -1.184 173.770 174.900 0.090 0.000 1.130 122 G CA -0.209 44.941 45.100 0.085 0.000 0.864 122 G HN 0.844 nan 8.290 nan 0.000 0.486 123 V N 2.656 122.632 119.914 0.103 0.000 2.448 123 V HA 0.378 4.491 4.120 -0.011 0.000 0.295 123 V C -0.396 175.775 176.094 0.128 0.000 1.025 123 V CA -0.787 61.531 62.300 0.031 0.000 0.859 123 V CB 1.355 33.030 31.823 -0.246 0.000 0.988 123 V HN 0.885 nan 8.190 nan 0.000 0.431 124 H N 5.749 124.805 119.070 -0.024 0.000 2.505 124 H HA 0.658 5.208 4.556 -0.011 0.000 0.338 124 H C -1.467 173.762 175.328 -0.164 0.000 1.057 124 H CA -0.911 55.035 56.048 -0.169 0.000 1.202 124 H CB 1.602 31.334 29.762 -0.049 0.000 1.466 124 H HN 0.573 nan 8.280 nan 0.000 0.499 125 I N 6.523 126.838 120.570 -0.425 0.000 2.410 125 I HA 0.103 4.267 4.170 -0.011 0.000 0.286 125 I C -0.856 174.988 176.117 -0.455 0.000 1.009 125 I CA -0.887 60.220 61.300 -0.321 0.000 1.111 125 I CB 1.930 39.903 38.000 -0.045 0.000 1.262 125 I HN 0.371 nan 8.210 nan 0.000 0.443 126 L N 8.624 129.582 121.223 -0.442 0.000 2.275 126 L HA 0.514 4.848 4.340 -0.011 0.000 0.288 126 L C -0.618 176.179 176.870 -0.121 0.000 1.046 126 L CA -0.152 54.526 54.840 -0.271 0.000 0.805 126 L CB 1.411 43.330 42.059 -0.235 0.000 1.193 126 L HN 0.326 nan 8.230 nan 0.000 0.426 127 V N 5.690 125.558 119.914 -0.077 0.000 2.334 127 V HA 0.411 4.524 4.120 -0.011 0.000 0.281 127 V C 0.117 176.194 176.094 -0.029 0.000 1.016 127 V CA -1.052 61.226 62.300 -0.038 0.000 0.832 127 V CB 0.975 32.785 31.823 -0.022 0.000 0.999 127 V HN 0.655 nan 8.190 nan 0.000 0.439 128 K N 2.941 123.324 120.400 -0.028 0.000 2.380 128 K HA 0.455 4.769 4.320 -0.011 0.000 0.267 128 K C 0.541 177.130 176.600 -0.018 0.000 0.990 128 K CA -0.018 56.255 56.287 -0.024 0.000 0.946 128 K CB 0.853 33.336 32.500 -0.030 0.000 0.937 128 K HN 0.773 nan 8.250 nan 0.000 0.491 129 A N 1.477 124.289 122.820 -0.013 0.000 2.483 129 A HA 0.304 4.617 4.320 -0.011 0.000 0.238 129 A C 0.302 177.878 177.584 -0.012 0.000 1.070 129 A CA 0.097 52.128 52.037 -0.009 0.000 0.770 129 A CB 0.016 19.013 19.000 -0.006 0.000 1.008 129 A HN 0.771 nan 8.150 nan 0.000 0.497 130 A N 3.858 126.672 122.820 -0.010 0.000 2.511 130 A HA 0.505 4.818 4.320 -0.011 0.000 0.242 130 A C -1.852 175.727 177.584 -0.008 0.000 1.069 130 A CA -0.860 51.171 52.037 -0.010 0.000 0.763 130 A CB -0.572 18.424 19.000 -0.007 0.000 1.001 130 A HN 0.707 nan 8.150 nan 0.000 0.498 131 P HA 0.150 nan 4.420 nan 0.000 0.271 131 P C -0.695 176.606 177.300 0.003 0.000 1.218 131 P CA -0.046 63.052 63.100 -0.003 0.000 0.780 131 P CB 0.529 32.227 31.700 -0.004 0.000 0.901 132 Q N 0.651 120.454 119.800 0.005 0.000 2.299 132 Q HA 0.485 4.819 4.340 -0.011 0.000 0.246 132 Q C 0.232 176.243 176.000 0.018 0.000 0.935 132 Q CA -0.677 55.131 55.803 0.008 0.000 0.887 132 Q CB 0.851 29.590 28.738 0.002 0.000 1.223 132 Q HN 0.537 nan 8.270 nan 0.000 0.439 133 A N 4.027 126.858 122.820 0.019 0.000 2.540 133 A HA 0.205 4.518 4.320 -0.011 0.000 0.239 133 A C -1.948 175.672 177.584 0.060 0.000 1.061 133 A CA -0.988 51.072 52.037 0.039 0.000 0.758 133 A CB -0.528 18.485 19.000 0.022 0.000 0.991 133 A HN 0.491 nan 8.150 nan 0.000 0.502 134 P HA 0.198 nan 4.420 nan 0.000 0.267 134 P C -0.640 176.730 177.300 0.116 0.000 1.200 134 P CA 0.061 63.215 63.100 0.089 0.000 0.772 134 P CB 0.505 32.262 31.700 0.095 0.000 0.855 135 V N 2.689 122.652 119.914 0.081 0.000 2.483 135 V HA 0.229 4.342 4.120 -0.011 0.000 0.295 135 V C 0.347 176.479 176.094 0.063 0.000 1.035 135 V CA -0.419 61.930 62.300 0.082 0.000 0.896 135 V CB 1.870 33.722 31.823 0.047 0.000 0.986 135 V HN 0.711 nan 8.190 nan 0.000 0.447 136 c N 4.177 122.830 118.600 0.089 0.000 2.242 136 c HA 0.511 5.075 4.570 -0.011 0.000 0.317 136 c C 1.176 175.268 174.090 0.004 0.000 1.087 136 c CA 0.006 56.352 56.329 0.028 0.000 1.535 136 c CB -0.445 42.093 42.510 0.046 0.000 1.893 136 c HN 1.025 nan 8.230 nan 0.000 0.426 137 S N 2.160 117.815 115.700 -0.075 0.000 2.749 137 S HA 0.606 5.069 4.470 -0.011 0.000 0.246 137 S C -0.094 174.422 174.600 -0.140 0.000 1.023 137 S CA 0.007 58.209 58.200 0.004 0.000 1.012 137 S CB 0.332 63.561 63.200 0.048 0.000 0.942 137 S HN 0.990 nan 8.310 nan 0.000 0.531 138 A N 1.098 123.618 122.820 -0.500 0.000 2.486 138 A HA 0.672 4.985 4.320 -0.011 0.000 0.300 138 A C -0.649 176.488 177.584 -0.744 0.000 1.048 138 A CA -0.680 51.044 52.037 -0.522 0.000 0.696 138 A CB 1.279 20.114 19.000 -0.275 0.000 1.278 138 A HN 0.358 nan 8.150 nan 0.000 0.405 139 Q N 1.144 120.597 119.800 -0.578 0.000 2.300 139 Q HA 0.181 4.514 4.340 -0.011 0.000 0.280 139 Q C -0.497 175.418 176.000 -0.142 0.000 1.033 139 Q CA 0.990 56.600 55.803 -0.321 0.000 0.903 139 Q CB 0.161 28.947 28.738 0.079 0.000 1.195 139 Q HN 0.701 nan 8.270 nan 0.000 0.386 140 D N 0.993 121.330 120.400 -0.105 0.000 3.079 140 D HA -0.231 4.402 4.640 -0.011 0.000 0.214 140 D C -0.455 175.828 176.300 -0.029 0.000 1.145 140 D CA 1.063 55.037 54.000 -0.042 0.000 0.958 140 D CB -1.144 39.647 40.800 -0.015 0.000 1.117 140 D HN 0.663 nan 8.370 nan 0.000 0.416 141 H N 0.337 119.320 119.070 -0.146 0.000 2.615 141 H HA 0.294 4.843 4.556 -0.012 0.000 0.363 141 H C -0.118 175.143 175.328 -0.111 0.000 1.148 141 H CA 0.723 56.699 56.048 -0.121 0.000 1.401 141 H CB 0.866 30.542 29.762 -0.144 0.000 1.461 141 H HN -0.115 nan 8.280 nan 0.000 0.588 142 T N 5.570 119.933 114.554 -0.319 0.000 2.786 142 T HA 0.175 4.518 4.350 -0.011 0.000 0.283 142 T C -0.400 174.199 174.700 -0.168 0.000 0.992 142 T CA -0.724 61.263 62.100 -0.189 0.000 0.954 142 T CB 1.081 69.846 68.868 -0.171 0.000 0.934 142 T HN 0.273 nan 8.240 nan 0.000 0.440 143 L N 3.925 125.106 121.223 -0.070 0.000 2.260 143 L HA 0.426 4.759 4.340 -0.011 0.000 0.289 143 L C -0.142 176.679 176.870 -0.082 0.000 1.057 143 L CA -0.145 54.673 54.840 -0.037 0.000 0.811 143 L CB 0.279 42.326 42.059 -0.020 0.000 1.184 143 L HN 0.581 nan 8.230 nan 0.000 0.429 144 E N 6.559 126.725 120.200 -0.056 0.000 2.113 144 E HA 0.470 4.813 4.350 -0.011 0.000 0.273 144 E C -1.116 175.471 176.600 -0.021 0.000 0.924 144 E CA -0.395 55.974 56.400 -0.051 0.000 0.764 144 E CB 1.458 31.129 29.700 -0.049 0.000 1.104 144 E HN 0.562 nan 8.360 nan 0.000 0.406 145 L N 2.282 123.496 121.223 -0.017 0.000 2.319 145 L HA 0.481 4.815 4.340 -0.011 0.000 0.267 145 L C -0.517 176.367 176.870 0.024 0.000 1.011 145 L CA -1.128 53.724 54.840 0.021 0.000 0.818 145 L CB 1.695 43.785 42.059 0.052 0.000 1.316 145 L HN 0.361 nan 8.230 nan 0.000 0.432 146 Q N 1.960 121.783 119.800 0.038 0.000 2.323 146 Q HA 0.599 4.933 4.340 -0.011 0.000 0.271 146 Q C -1.265 174.763 176.000 0.047 0.000 1.048 146 Q CA -0.261 55.562 55.803 0.034 0.000 0.792 146 Q CB 3.093 31.846 28.738 0.026 0.000 1.280 146 Q HN 0.335 nan 8.270 nan 0.000 0.441 147 I N 2.375 122.972 120.570 0.045 0.000 2.378 147 I HA 0.320 4.483 4.170 -0.011 0.000 0.291 147 I C 0.376 176.516 176.117 0.037 0.000 0.992 147 I CA -0.247 61.083 61.300 0.049 0.000 1.154 147 I CB 1.700 39.735 38.000 0.058 0.000 1.315 147 I HN 0.884 nan 8.210 nan 0.000 0.448 148 T N 1.273 115.848 114.554 0.036 0.000 2.986 148 T HA 0.465 4.808 4.350 -0.011 0.000 0.264 148 T C 0.412 175.128 174.700 0.027 0.000 0.964 148 T CA -0.218 61.899 62.100 0.028 0.000 0.895 148 T CB 0.793 69.677 68.868 0.026 0.000 1.163 148 T HN 0.549 nan 8.240 nan 0.000 0.517 149 A N 1.023 123.862 122.820 0.031 0.000 2.413 149 A HA 0.940 5.254 4.320 -0.011 0.000 0.307 149 A C 0.193 177.795 177.584 0.030 0.000 1.087 149 A CA -0.648 51.405 52.037 0.027 0.000 0.750 149 A CB 1.080 20.097 19.000 0.028 0.000 1.296 149 A HN 0.643 nan 8.150 nan 0.000 0.423 150 A N 0.945 123.780 122.820 0.026 0.000 2.429 150 A HA 0.429 4.742 4.320 -0.011 0.000 0.242 150 A C 0.649 178.249 177.584 0.026 0.000 1.088 150 A CA 0.426 52.478 52.037 0.026 0.000 0.784 150 A CB -0.413 18.598 19.000 0.018 0.000 1.038 150 A HN 1.548 nan 8.150 nan 0.000 0.501 151 N N -1.194 117.522 118.700 0.026 0.000 2.721 151 N HA -0.163 4.570 4.740 -0.011 0.000 0.249 151 N C -0.047 175.481 175.510 0.029 0.000 1.072 151 N CA 1.376 54.440 53.050 0.023 0.000 0.710 151 N CB -1.740 36.756 38.487 0.015 0.000 0.993 151 N HN 1.157 nan 8.380 nan 0.000 0.547 152 S N -1.443 114.279 115.700 0.037 0.000 2.709 152 S HA 0.818 5.281 4.470 -0.011 0.000 0.302 152 S C -0.588 174.040 174.600 0.046 0.000 1.127 152 S CA -0.721 57.504 58.200 0.040 0.000 0.905 152 S CB 2.975 66.201 63.200 0.043 0.000 1.151 152 S HN 0.225 nan 8.310 nan 0.000 0.510 153 D N -1.298 119.131 120.400 0.047 0.000 2.552 153 D HA 0.672 5.306 4.640 -0.011 0.000 0.239 153 D C -1.158 175.181 176.300 0.065 0.000 1.139 153 D CA -0.576 53.456 54.000 0.054 0.000 0.914 153 D CB 1.716 42.538 40.800 0.037 0.000 1.461 153 D HN 0.579 nan 8.370 nan 0.000 0.462 154 T N -0.457 114.150 114.554 0.089 0.000 2.909 154 T HA 0.682 5.025 4.350 -0.011 0.000 0.299 154 T C -1.365 173.413 174.700 0.129 0.000 1.073 154 T CA -0.445 61.724 62.100 0.114 0.000 0.999 154 T CB 1.151 70.102 68.868 0.138 0.000 1.098 154 T HN 0.404 nan 8.240 nan 0.000 0.477 155 S N 2.535 118.305 115.700 0.118 0.000 2.570 155 S HA 0.930 5.393 4.470 -0.011 0.000 0.286 155 S C -1.386 173.303 174.600 0.150 0.000 1.099 155 S CA -0.712 57.505 58.200 0.028 0.000 0.913 155 S CB 1.118 64.293 63.200 -0.041 0.000 1.085 155 S HN 0.721 nan 8.310 nan 0.000 0.480 156 F N -1.169 118.782 119.950 0.000 0.000 2.711 156 F HA 0.883 5.403 4.527 -0.011 0.000 0.313 156 F C -1.645 174.155 175.800 -0.000 0.000 1.141 156 F CA -1.197 56.809 58.000 0.009 0.000 0.941 156 F CB 0.751 39.766 39.000 0.026 0.000 1.349 156 F HN 0.308 nan 8.300 nan 0.000 0.464 157 V N 0.884 120.916 119.914 0.197 0.000 2.604 157 V HA 0.319 4.432 4.120 -0.011 0.000 0.305 157 V C -0.771 175.445 176.094 0.203 0.000 1.043 157 V CA -0.829 61.522 62.300 0.084 0.000 0.888 157 V CB 1.744 33.598 31.823 0.051 0.000 0.995 157 V HN 1.058 nan 8.190 nan 0.000 0.429 158 c N 5.210 123.906 118.600 0.160 0.000 2.252 158 c HA 0.653 5.216 4.570 -0.011 0.000 0.342 158 c C 1.118 175.291 174.090 0.139 0.000 1.110 158 c CA -0.336 56.106 56.329 0.189 0.000 1.581 158 c CB -1.468 41.147 42.510 0.175 0.000 2.087 158 c HN 1.039 nan 8.230 nan 0.000 0.500 159 G N 1.464 110.354 108.800 0.150 0.000 2.932 159 G HA2 0.718 4.671 3.960 -0.011 0.000 0.283 159 G HA3 0.718 4.671 3.960 -0.011 0.000 0.283 159 G C 0.367 175.359 174.900 0.152 0.000 1.336 159 G CA 0.329 45.497 45.100 0.114 0.000 1.056 159 G HN 1.235 nan 8.290 nan 0.000 0.522 160 G N -0.641 108.223 108.800 0.107 0.000 2.583 160 G HA2 -0.168 3.785 3.960 -0.011 0.000 0.292 160 G HA3 -0.168 3.785 3.960 -0.011 0.000 0.292 160 G C 1.338 176.290 174.900 0.085 0.000 1.203 160 G CA 1.722 46.891 45.100 0.114 0.000 0.987 160 G HN 1.914 nan 8.290 nan 0.000 0.554 161 T N -2.090 112.506 114.554 0.070 0.000 3.107 161 T HA 0.455 4.798 4.350 -0.011 0.000 0.249 161 T C 0.942 175.471 174.700 -0.286 0.000 1.096 161 T CA 0.981 63.000 62.100 -0.134 0.000 1.012 161 T CB -0.000 68.713 68.868 -0.259 0.000 0.977 161 T HN 0.447 nan 8.240 nan 0.000 0.527 162 F N 3.883 123.847 119.950 0.022 0.000 2.640 162 F HA 0.357 4.877 4.527 -0.012 0.000 0.331 162 F C 1.061 176.886 175.800 0.042 0.000 1.200 162 F CA -1.272 56.748 58.000 0.034 0.000 1.278 162 F CB -0.008 39.015 39.000 0.038 0.000 1.571 162 F HN 0.203 nan 8.300 nan 0.000 0.576 163 N N -0.679 118.076 118.700 0.090 0.000 2.230 163 N HA 0.043 4.777 4.740 -0.011 0.000 0.202 163 N C -0.433 175.113 175.510 0.060 0.000 1.119 163 N CA 0.198 53.292 53.050 0.073 0.000 0.851 163 N CB 0.069 38.574 38.487 0.029 0.000 0.990 163 N HN 0.105 nan 8.380 nan 0.000 0.497 164 V N 2.024 121.980 119.914 0.070 0.000 2.333 164 V HA 0.284 4.397 4.120 -0.011 0.000 0.274 164 V C 0.157 176.309 176.094 0.097 0.000 1.028 164 V CA -1.142 61.195 62.300 0.061 0.000 0.851 164 V CB 0.838 32.684 31.823 0.040 0.000 1.000 164 V HN 0.121 nan 8.190 nan 0.000 0.456 165 I N 6.506 127.125 120.570 0.083 0.000 2.556 165 I HA 0.322 4.485 4.170 -0.011 0.000 0.284 165 I C -0.015 176.167 176.117 0.108 0.000 1.114 165 I CA 0.475 61.839 61.300 0.106 0.000 1.418 165 I CB 0.106 38.134 38.000 0.047 0.000 1.394 165 I HN 0.458 nan 8.210 nan 0.000 0.552 166 K N 7.897 128.389 120.400 0.154 0.000 2.443 166 K HA 0.511 4.824 4.320 -0.011 0.000 0.252 166 K C -2.642 174.100 176.600 0.237 0.000 0.933 166 K CA -1.964 54.413 56.287 0.151 0.000 0.792 166 K CB 1.697 34.271 32.500 0.122 0.000 1.185 166 K HN 0.249 nan 8.250 nan 0.000 0.425 167 P HA 0.069 nan 4.420 nan 0.000 0.271 167 P C 0.316 177.683 177.300 0.112 0.000 1.216 167 P CA 0.072 63.257 63.100 0.141 0.000 0.776 167 P CB 0.775 32.557 31.700 0.136 0.000 0.881 168 A N 3.176 126.040 122.820 0.074 0.000 1.940 168 A HA -0.162 4.151 4.320 -0.011 0.000 0.219 168 A C 1.244 178.852 177.584 0.041 0.000 1.176 168 A CA 1.276 53.342 52.037 0.049 0.000 0.631 168 A CB -0.980 18.042 19.000 0.037 0.000 0.814 168 A HN 0.608 nan 8.150 nan 0.000 0.446 169 N N 0.445 119.175 118.700 0.051 0.000 2.420 169 N HA 0.327 5.060 4.740 -0.011 0.000 0.262 169 N C 0.895 176.440 175.510 0.058 0.000 1.144 169 N CA 0.579 53.656 53.050 0.044 0.000 0.952 169 N CB 1.131 39.644 38.487 0.043 0.000 1.081 169 N HN 0.189 nan 8.380 nan 0.000 0.480 170 A N 3.929 126.771 122.820 0.038 0.000 2.076 170 A HA -0.093 4.221 4.320 -0.011 0.000 0.220 170 A C 1.816 179.441 177.584 0.068 0.000 1.160 170 A CA 1.756 53.815 52.037 0.037 0.000 0.653 170 A CB -0.525 18.480 19.000 0.007 0.000 0.801 170 A HN 0.757 nan 8.150 nan 0.000 0.455 171 A N -1.389 121.467 122.820 0.061 0.000 2.238 171 A HA 0.177 4.490 4.320 -0.011 0.000 0.208 171 A C 0.882 178.514 177.584 0.080 0.000 1.177 171 A CA 0.332 52.407 52.037 0.063 0.000 0.804 171 A CB 0.042 19.067 19.000 0.041 0.000 0.823 171 A HN 0.276 nan 8.150 nan 0.000 0.482 172 K N -0.842 119.622 120.400 0.106 0.000 2.221 172 K HA 0.705 5.019 4.320 -0.011 0.000 0.243 172 K C -1.164 175.539 176.600 0.172 0.000 0.968 172 K CA -0.469 55.881 56.287 0.105 0.000 0.846 172 K CB 2.018 34.567 32.500 0.081 0.000 1.141 172 K HN 0.007 nan 8.250 nan 0.000 0.434 173 V N 1.792 121.754 119.914 0.080 0.000 3.188 173 V HA 0.501 4.614 4.120 -0.011 0.000 0.305 173 V C -1.601 174.445 176.094 -0.080 0.000 1.232 173 V CA -0.978 61.302 62.300 -0.033 0.000 1.043 173 V CB 2.472 34.207 31.823 -0.146 0.000 1.068 173 V HN 0.595 nan 8.190 nan 0.000 0.439 174 L N 3.658 124.778 121.223 -0.171 0.000 2.331 174 L HA 0.648 4.981 4.340 -0.011 0.000 0.275 174 L C -0.108 176.683 176.870 -0.131 0.000 1.022 174 L CA -0.397 54.379 54.840 -0.107 0.000 0.812 174 L CB 1.667 43.684 42.059 -0.070 0.000 1.257 174 L HN 0.757 nan 8.230 nan 0.000 0.435 178 S N 0.003 115.678 115.700 -0.041 0.000 2.515 178 S HA -0.062 4.401 4.470 -0.011 0.000 0.231 178 S C 1.294 175.876 174.600 -0.030 0.000 0.987 178 S CA 0.536 58.717 58.200 -0.032 0.000 0.936 178 S CB -0.709 62.476 63.200 -0.025 0.000 0.766 178 S HN 0.303 nan 8.310 nan 0.000 0.528 179 c N 1.109 119.685 118.600 -0.041 0.000 4.165 179 c HA -0.149 4.414 4.570 -0.011 0.000 0.299 179 c C 1.094 175.173 174.090 -0.020 0.000 1.445 179 c CA 1.055 57.360 56.329 -0.040 0.000 2.029 179 c CB -2.871 39.617 42.510 -0.037 0.000 1.288 179 c HN 0.778 nan 8.230 nan 0.000 0.752 180 E N -1.647 118.543 120.200 -0.017 0.000 2.606 180 E HA 0.043 4.386 4.350 -0.011 0.000 0.224 180 E C 0.364 176.962 176.600 -0.004 0.000 0.930 180 E CA 0.084 56.482 56.400 -0.004 0.000 1.125 180 E CB 0.617 30.318 29.700 0.001 0.000 1.123 180 E HN 0.620 nan 8.360 nan 0.000 0.522 181 T N 1.055 115.601 114.554 -0.013 0.000 2.744 181 T HA 0.196 4.539 4.350 -0.011 0.000 0.291 181 T C -0.419 174.274 174.700 -0.013 0.000 0.957 181 T CA -0.304 61.790 62.100 -0.011 0.000 1.002 181 T CB 1.440 70.299 68.868 -0.015 0.000 0.919 181 T HN 0.048 nan 8.240 nan 0.000 0.468 182 E N 2.830 123.028 120.200 -0.002 0.000 2.283 182 E HA 0.510 4.853 4.350 -0.011 0.000 0.278 182 E C -0.456 176.144 176.600 -0.000 0.000 1.027 182 E CA -0.694 55.708 56.400 0.004 0.000 0.843 182 E CB 0.637 30.348 29.700 0.018 0.000 1.062 182 E HN 0.516 nan 8.360 nan 0.000 0.401 183 V N 0.612 120.524 119.914 -0.002 0.000 3.188 183 V HA 0.422 4.536 4.120 -0.011 0.000 0.305 183 V C -0.975 175.122 176.094 0.005 0.000 1.232 183 V CA -1.238 61.060 62.300 -0.003 0.000 1.043 183 V CB 1.926 33.740 31.823 -0.015 0.000 1.068 183 V HN 0.588 nan 8.190 nan 0.000 0.439 184 D N 1.749 122.153 120.400 0.006 0.000 2.390 184 D HA 0.199 4.833 4.640 -0.011 0.000 0.249 184 D C 0.956 177.262 176.300 0.010 0.000 1.144 184 D CA 0.063 54.071 54.000 0.013 0.000 0.880 184 D CB 1.916 42.720 40.800 0.007 0.000 1.182 184 D HN 0.702 nan 8.370 nan 0.000 0.451 185 L N 4.907 126.148 121.223 0.031 0.000 1.997 185 L HA -0.240 4.094 4.340 -0.011 0.000 0.216 185 L C 2.084 178.961 176.870 0.012 0.000 1.074 185 L CA 1.844 56.706 54.840 0.036 0.000 0.763 185 L CB -0.664 41.448 42.059 0.089 0.000 0.890 185 L HN 0.449 nan 8.230 nan 0.000 0.434 186 V N -2.084 117.831 119.914 0.002 0.000 3.444 186 V HA -0.047 4.067 4.120 -0.011 0.000 0.271 186 V C 2.283 178.351 176.094 -0.043 0.000 1.188 186 V CA 1.190 63.470 62.300 -0.032 0.000 1.168 186 V CB -1.675 30.116 31.823 -0.053 0.000 0.810 186 V HN 0.690 nan 8.190 nan 0.000 0.500 187 S N -0.297 115.388 115.700 -0.026 0.000 2.522 187 S HA 0.141 4.604 4.470 -0.011 0.000 0.227 187 S C 1.559 176.142 174.600 -0.027 0.000 0.986 187 S CA 1.188 59.372 58.200 -0.027 0.000 0.929 187 S CB -0.237 62.952 63.200 -0.018 0.000 0.769 187 S HN 0.632 nan 8.310 nan 0.000 0.529 188 L N 0.107 121.315 121.223 -0.026 0.000 2.526 188 L HA 0.415 4.749 4.340 -0.011 0.000 0.210 188 L C -0.305 176.553 176.870 -0.020 0.000 1.048 188 L CA 0.037 54.863 54.840 -0.024 0.000 0.852 188 L CB 0.598 42.641 42.059 -0.028 0.000 1.128 188 L HN 0.124 nan 8.230 nan 0.000 0.482 189 V N 1.337 121.242 119.914 -0.016 0.000 2.327 189 V HA 0.326 4.439 4.120 -0.011 0.000 0.272 189 V C -2.411 173.663 176.094 -0.032 0.000 1.019 189 V CA -1.481 60.816 62.300 -0.005 0.000 0.814 189 V CB 0.908 32.744 31.823 0.022 0.000 1.040 189 V HN -0.056 nan 8.190 nan 0.000 0.440 190 P HA 0.104 nan 4.420 nan 0.000 0.265 190 P C 0.534 177.685 177.300 -0.247 0.000 1.187 190 P CA 0.737 63.680 63.100 -0.262 0.000 0.766 190 P CB 0.156 31.642 31.700 -0.356 0.000 0.820 191 H N -1.735 117.348 119.070 0.022 0.000 4.158 191 H HA -0.211 4.350 4.556 0.009 0.000 0.150 191 H C 0.598 175.943 175.328 0.029 0.000 0.823 191 H CA 1.097 57.159 56.048 0.023 0.000 1.252 191 H CB -2.132 27.641 29.762 0.019 0.000 0.889 191 H HN 0.592 nan 8.280 nan 0.000 0.437 192 A N 1.723 124.608 122.820 0.107 0.000 2.425 192 A HA 0.521 4.835 4.320 -0.011 0.000 0.242 192 A C 0.873 178.507 177.584 0.084 0.000 1.077 192 A CA 0.656 52.749 52.037 0.094 0.000 0.781 192 A CB 0.483 19.533 19.000 0.084 0.000 1.020 192 A HN 0.721 nan 8.150 nan 0.000 0.494 193 S N 1.079 116.828 115.700 0.082 0.000 2.556 193 S HA 0.732 5.196 4.470 -0.011 0.000 0.271 193 S C -0.780 173.858 174.600 0.063 0.000 1.135 193 S CA -0.969 57.273 58.200 0.069 0.000 0.858 193 S CB 1.627 64.857 63.200 0.051 0.000 1.114 193 S HN 0.898 nan 8.310 nan 0.000 0.468 194 R N 1.055 121.583 120.500 0.047 0.000 2.514 194 R HA 0.700 5.033 4.340 -0.011 0.000 0.301 194 R C -0.897 175.378 176.300 -0.042 0.000 0.962 194 R CA -0.223 55.873 56.100 -0.006 0.000 0.882 194 R CB 1.755 32.040 30.300 -0.025 0.000 1.143 194 R HN 1.037 nan 8.270 nan 0.000 0.452 195 S N 1.771 117.422 115.700 -0.081 0.000 2.599 195 S HA 0.875 5.338 4.470 -0.011 0.000 0.287 195 S C -1.262 173.258 174.600 -0.134 0.000 1.105 195 S CA -0.841 57.309 58.200 -0.083 0.000 0.899 195 S CB 2.210 65.376 63.200 -0.056 0.000 1.100 195 S HN 0.719 nan 8.310 nan 0.000 0.482 196 A N 0.934 123.687 122.820 -0.111 0.000 2.449 196 A HA 0.770 5.084 4.320 -0.011 0.000 0.302 196 A C -1.340 176.187 177.584 -0.095 0.000 1.048 196 A CA -0.678 51.280 52.037 -0.131 0.000 0.708 196 A CB 1.398 20.326 19.000 -0.119 0.000 1.274 196 A HN 1.000 nan 8.150 nan 0.000 0.410 197 L N 2.244 123.406 121.223 -0.101 0.000 2.360 197 L HA 0.372 4.705 4.340 -0.011 0.000 0.265 197 L C 1.015 177.848 176.870 -0.062 0.000 1.066 197 L CA -0.099 54.699 54.840 -0.070 0.000 0.929 197 L CB 0.604 42.622 42.059 -0.068 0.000 1.306 197 L HN 1.037 nan 8.230 nan 0.000 0.434 198 E N 0.667 120.837 120.200 -0.050 0.000 2.204 198 E HA -0.253 4.090 4.350 -0.011 0.000 0.194 198 E C 1.337 177.918 176.600 -0.031 0.000 0.989 198 E CA 1.367 57.743 56.400 -0.041 0.000 0.824 198 E CB 0.373 30.054 29.700 -0.032 0.000 0.756 198 E HN 0.779 nan 8.360 nan 0.000 0.477 199 Q N -0.526 119.258 119.800 -0.028 0.000 2.369 199 Q HA -0.062 4.271 4.340 -0.011 0.000 0.206 199 Q C 1.691 177.679 176.000 -0.020 0.000 0.963 199 Q CA 1.365 57.156 55.803 -0.020 0.000 0.894 199 Q CB -0.022 28.706 28.738 -0.017 0.000 0.965 199 Q HN 0.143 nan 8.270 nan 0.000 0.475 200 S N -1.886 113.797 115.700 -0.027 0.000 2.526 200 S HA 0.468 4.931 4.470 -0.011 0.000 0.220 200 S C 1.534 176.118 174.600 -0.028 0.000 1.017 200 S CA 0.014 58.199 58.200 -0.025 0.000 0.930 200 S CB 0.357 63.538 63.200 -0.031 0.000 0.856 200 S HN 0.639 nan 8.310 nan 0.000 0.497 201 G N 1.082 109.859 108.800 -0.038 0.000 2.179 201 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.260 201 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.260 201 G C -0.112 174.732 174.900 -0.094 0.000 0.977 201 G CA 0.311 45.387 45.100 -0.040 0.000 0.641 201 G HN 0.747 nan 8.290 nan 0.000 0.533 202 L N 1.883 123.035 121.223 -0.119 0.000 2.367 202 L HA 0.653 4.986 4.340 -0.011 0.000 0.275 202 L C 0.132 176.824 176.870 -0.297 0.000 1.129 202 L CA -0.526 54.200 54.840 -0.191 0.000 0.839 202 L CB 0.370 42.352 42.059 -0.129 0.000 1.133 202 L HN 0.123 nan 8.230 nan 0.000 0.453 203 I N 5.212 125.452 120.570 -0.549 0.000 2.530 203 I HA 0.442 4.605 4.170 -0.011 0.000 0.297 203 I C -0.302 175.439 176.117 -0.626 0.000 1.011 203 I CA -0.631 60.251 61.300 -0.695 0.000 1.107 203 I CB 1.579 38.862 38.000 -1.196 0.000 1.285 203 I HN 0.638 nan 8.210 nan 0.000 0.436 204 K N 5.602 125.783 120.400 -0.364 0.000 2.463 204 K HA 0.466 4.779 4.320 -0.011 0.000 0.255 204 K C -1.728 174.818 176.600 -0.089 0.000 0.942 204 K CA -0.684 55.489 56.287 -0.190 0.000 0.814 204 K CB 2.252 34.685 32.500 -0.112 0.000 1.122 204 K HN 0.456 nan 8.250 nan 0.000 0.425 205 L N 2.843 124.082 121.223 0.027 0.000 2.275 205 L HA 0.421 4.755 4.340 -0.011 0.000 0.288 205 L C -1.054 175.870 176.870 0.090 0.000 1.046 205 L CA 0.393 55.298 54.840 0.108 0.000 0.805 205 L CB 1.602 43.814 42.059 0.255 0.000 1.193 205 L HN 0.533 nan 8.230 nan 0.000 0.426 206 S N 3.621 119.367 115.700 0.076 0.000 2.542 206 S HA 0.863 5.326 4.470 -0.011 0.000 0.293 206 S C -1.006 173.639 174.600 0.074 0.000 1.089 206 S CA -0.461 57.777 58.200 0.063 0.000 0.961 206 S CB 2.022 65.247 63.200 0.042 0.000 1.062 206 S HN 0.717 nan 8.310 nan 0.000 0.483 207 V N -0.056 119.899 119.914 0.068 0.000 3.007 207 V HA 0.802 4.915 4.120 -0.011 0.000 0.311 207 V C 0.446 176.578 176.094 0.062 0.000 1.120 207 V CA -0.341 62.004 62.300 0.075 0.000 0.980 207 V CB 1.318 33.186 31.823 0.073 0.000 1.033 207 V HN 0.936 nan 8.190 nan 0.000 0.429 208 T N -0.619 113.977 114.554 0.071 0.000 3.395 208 T HA 0.264 4.607 4.350 -0.011 0.000 0.230 208 T C 0.298 175.021 174.700 0.037 0.000 0.958 208 T CA 0.579 62.701 62.100 0.037 0.000 1.377 208 T CB -0.211 68.655 68.868 -0.002 0.000 1.124 208 T HN 0.723 nan 8.240 nan 0.000 0.425 209 D N 1.522 121.956 120.400 0.057 0.000 2.225 209 D HA 0.485 5.118 4.640 -0.011 0.000 0.249 209 D C -0.094 176.251 176.300 0.074 0.000 1.052 209 D CA -0.405 53.631 54.000 0.059 0.000 0.909 209 D CB 1.502 42.348 40.800 0.076 0.000 1.186 209 D HN 0.315 nan 8.370 nan 0.000 0.431 210 L N 2.651 123.906 121.223 0.052 0.000 2.452 210 L HA 0.223 4.557 4.340 -0.011 0.000 0.267 210 L C -1.727 175.170 176.870 0.045 0.000 1.188 210 L CA -1.376 53.491 54.840 0.046 0.000 0.821 210 L CB 0.025 42.103 42.059 0.032 0.000 1.102 210 L HN 0.172 nan 8.230 nan 0.000 0.470 211 P HA 0.014 nan 4.420 nan 0.000 0.274 211 P C -0.410 176.901 177.300 0.019 0.000 1.246 211 P CA -0.496 62.619 63.100 0.025 0.000 0.795 211 P CB 0.670 32.378 31.700 0.013 0.000 1.006 212 Q N 0.228 120.036 119.800 0.014 0.000 2.172 212 Q HA -0.090 4.243 4.340 -0.011 0.000 0.200 212 Q C 0.417 176.421 176.000 0.007 0.000 0.964 212 Q CA 1.493 57.303 55.803 0.012 0.000 0.855 212 Q CB 0.005 28.749 28.738 0.010 0.000 0.918 212 Q HN 0.448 nan 8.270 nan 0.000 0.444 213 Q N 0.542 120.344 119.800 0.003 0.000 2.301 213 Q HA 0.235 4.568 4.340 -0.011 0.000 0.267 213 Q C -1.258 174.742 176.000 -0.000 0.000 1.035 213 Q CA -0.880 54.923 55.803 0.000 0.000 0.856 213 Q CB 1.770 30.506 28.738 -0.004 0.000 1.337 213 Q HN 0.326 nan 8.270 nan 0.000 0.450 214 Q N 1.793 121.592 119.800 -0.002 0.000 2.315 214 Q HA -0.060 4.273 4.340 -0.011 0.000 0.289 214 Q C -0.865 175.130 176.000 -0.008 0.000 1.044 214 Q CA 0.485 56.286 55.803 -0.003 0.000 0.920 214 Q CB 0.602 29.337 28.738 -0.004 0.000 1.214 214 Q HN 0.366 nan 8.270 nan 0.000 0.392 215 Q N 2.801 122.596 119.800 -0.009 0.000 2.351 215 Q HA 0.459 4.792 4.340 -0.011 0.000 0.273 215 Q C -1.125 174.860 176.000 -0.026 0.000 1.077 215 Q CA -0.628 55.164 55.803 -0.019 0.000 0.843 215 Q CB 1.945 30.672 28.738 -0.018 0.000 1.367 215 Q HN 0.518 nan 8.270 nan 0.000 0.449 216 K N 1.808 122.183 120.400 -0.041 0.000 2.483 216 K HA 0.404 4.717 4.320 -0.011 0.000 0.256 216 K C -0.836 175.710 176.600 -0.089 0.000 0.961 216 K CA -0.846 55.408 56.287 -0.056 0.000 0.873 216 K CB 1.178 33.646 32.500 -0.053 0.000 1.107 216 K HN 0.209 nan 8.250 nan 0.000 0.432 217 L N 2.273 123.430 121.223 -0.111 0.000 2.350 217 L HA 0.319 4.652 4.340 -0.011 0.000 0.275 217 L C 0.042 176.739 176.870 -0.289 0.000 1.099 217 L CA -0.583 54.130 54.840 -0.212 0.000 0.808 217 L CB 1.097 43.028 42.059 -0.214 0.000 1.149 217 L HN 0.715 nan 8.230 nan 0.000 0.442 218 c N 3.727 122.098 118.600 -0.383 0.000 2.563 218 c HA 0.765 5.328 4.570 -0.011 0.000 0.314 218 c C -0.768 173.029 174.090 -0.488 0.000 1.199 218 c CA -0.540 55.587 56.329 -0.337 0.000 1.564 218 c CB 0.532 42.936 42.510 -0.176 0.000 2.173 218 c HN 0.629 nan 8.230 nan 0.000 0.485 219 Y N 2.408 122.669 120.300 -0.064 0.000 2.602 219 Y HA 0.717 5.259 4.550 -0.013 0.000 0.342 219 Y C 0.334 176.216 175.900 -0.030 0.000 1.029 219 Y CA -0.858 57.236 58.100 -0.010 0.000 1.080 219 Y CB 1.286 39.781 38.460 0.057 0.000 1.284 219 Y HN 0.544 nan 8.280 nan 0.000 0.485 220 R N 0.474 121.103 120.500 0.214 0.000 2.534 220 R HA 0.617 4.950 4.340 -0.011 0.000 0.301 220 R C -1.735 174.675 176.300 0.183 0.000 0.961 220 R CA -0.550 55.634 56.100 0.141 0.000 0.871 220 R CB 1.366 31.735 30.300 0.115 0.000 1.170 220 R HN 0.631 nan 8.270 nan 0.000 0.446 221 c N 2.860 121.564 118.600 0.173 0.000 2.225 221 c HA 0.309 4.872 4.570 -0.011 0.000 0.328 221 c C 0.119 174.394 174.090 0.309 0.000 1.187 221 c CA -0.623 55.843 56.329 0.227 0.000 1.665 221 c CB -0.333 42.317 42.510 0.232 0.000 2.253 221 c HN 0.700 nan 8.230 nan 0.000 0.497 222 E N 1.943 122.300 120.200 0.261 0.000 2.202 222 E HA 0.357 4.700 4.350 -0.011 0.000 0.272 222 E C -0.610 176.042 176.600 0.087 0.000 0.951 222 E CA -0.464 56.085 56.400 0.249 0.000 0.813 222 E CB 1.578 31.357 29.700 0.132 0.000 1.151 222 E HN 0.754 nan 8.360 nan 0.000 0.398 223 D N 0.128 120.431 120.400 -0.163 0.000 2.414 223 D HA -0.055 4.578 4.640 -0.011 0.000 0.251 223 D C 0.996 177.203 176.300 -0.156 0.000 1.252 223 D CA -0.310 53.468 54.000 -0.370 0.000 0.999 223 D CB 0.436 40.775 40.800 -0.768 0.000 1.093 223 D HN 0.310 nan 8.370 nan 0.000 0.515 224 S N -0.995 114.616 115.700 -0.148 0.000 2.440 224 S HA -0.159 4.305 4.470 -0.011 0.000 0.238 224 S C 1.461 176.027 174.600 -0.057 0.000 1.010 224 S CA 0.895 59.046 58.200 -0.081 0.000 0.972 224 S CB -0.610 62.544 63.200 -0.077 0.000 0.774 224 S HN 0.383 nan 8.310 nan 0.000 0.501 225 S N 1.586 117.245 115.700 -0.069 0.000 2.577 225 S HA 0.149 4.612 4.470 -0.011 0.000 0.219 225 S C 0.228 174.824 174.600 -0.006 0.000 0.962 225 S CA 0.062 58.242 58.200 -0.033 0.000 0.921 225 S CB -0.268 62.911 63.200 -0.034 0.000 0.789 225 S HN 0.742 nan 8.310 nan 0.000 0.497 226 Q N -0.130 119.670 119.800 -0.001 0.000 2.480 226 Q HA -0.226 4.107 4.340 -0.011 0.000 0.265 226 Q C -0.563 175.484 176.000 0.079 0.000 1.072 226 Q CA 0.844 56.671 55.803 0.039 0.000 1.018 226 Q CB -2.148 26.612 28.738 0.036 0.000 1.433 226 Q HN 0.428 nan 8.270 nan 0.000 0.513 227 K N 0.601 121.064 120.400 0.105 0.000 2.126 227 K HA 0.693 5.006 4.320 -0.011 0.000 0.257 227 K C -0.117 176.702 176.600 0.365 0.000 1.007 227 K CA 0.407 56.821 56.287 0.211 0.000 0.928 227 K CB 1.105 33.762 32.500 0.262 0.000 1.013 227 K HN 0.350 nan 8.250 nan 0.000 0.473 228 A N 0.985 123.990 122.820 0.308 0.000 2.449 228 A HA 0.372 4.685 4.320 -0.011 0.000 0.302 228 A C -1.250 176.322 177.584 -0.020 0.000 1.048 228 A CA -0.722 51.459 52.037 0.240 0.000 0.708 228 A CB 1.281 20.360 19.000 0.132 0.000 1.274 228 A HN 0.826 nan 8.150 nan 0.000 0.410 229 c N 1.927 120.428 118.600 -0.165 0.000 2.435 229 c HA 0.600 5.163 4.570 -0.011 0.000 0.375 229 c C 0.268 174.322 174.090 -0.060 0.000 1.281 229 c CA -0.375 55.821 56.329 -0.221 0.000 1.963 229 c CB -0.686 41.633 42.510 -0.318 0.000 2.490 229 c HN 0.772 nan 8.230 nan 0.000 0.557 230 K N 3.890 124.253 120.400 -0.062 0.000 2.156 230 K HA 0.650 4.963 4.320 -0.011 0.000 0.271 230 K C -1.050 175.485 176.600 -0.109 0.000 0.995 230 K CA -0.409 55.841 56.287 -0.062 0.000 0.890 230 K CB 1.544 34.005 32.500 -0.064 0.000 1.073 230 K HN 0.498 nan 8.250 nan 0.000 0.454 231 V N 4.095 123.916 119.914 -0.156 0.000 2.407 231 V HA 0.311 4.425 4.120 -0.011 0.000 0.291 231 V C -1.177 174.791 176.094 -0.209 0.000 1.018 231 V CA -0.900 61.231 62.300 -0.282 0.000 0.842 231 V CB 1.218 32.612 31.823 -0.715 0.000 0.996 231 V HN 0.512 nan 8.190 nan 0.000 0.426 232 L N 6.933 128.057 121.223 -0.165 0.000 2.325 232 L HA 0.703 5.036 4.340 -0.011 0.000 0.281 232 L C -0.518 176.298 176.870 -0.089 0.000 1.004 232 L CA -0.074 54.691 54.840 -0.125 0.000 0.823 232 L CB 1.810 43.807 42.059 -0.102 0.000 1.236 232 L HN 0.450 nan 8.230 nan 0.000 0.415 233 V N 3.822 123.695 119.914 -0.068 0.000 2.347 233 V HA 0.410 4.524 4.120 -0.011 0.000 0.280 233 V C 0.257 176.340 176.094 -0.018 0.000 1.021 233 V CA -0.545 61.748 62.300 -0.012 0.000 0.847 233 V CB 1.237 33.096 31.823 0.061 0.000 0.990 233 V HN 0.802 nan 8.190 nan 0.000 0.444 234 T N 4.955 119.503 114.554 -0.010 0.000 2.737 234 T HA 0.365 4.709 4.350 -0.011 0.000 0.296 234 T C 0.016 174.722 174.700 0.009 0.000 0.922 234 T CA -0.127 61.968 62.100 -0.008 0.000 1.079 234 T CB 0.963 69.825 68.868 -0.011 0.000 0.892 234 T HN 0.380 nan 8.240 nan 0.000 0.514 235 V N 3.338 123.257 119.914 0.008 0.000 2.347 235 V HA 0.572 4.685 4.120 -0.011 0.000 0.280 235 V C 0.935 177.037 176.094 0.014 0.000 1.021 235 V CA -0.951 61.361 62.300 0.020 0.000 0.847 235 V CB 0.660 32.498 31.823 0.024 0.000 0.990 235 V HN 1.138 nan 8.190 nan 0.000 0.444 236 S N 3.651 119.362 115.700 0.018 0.000 2.572 236 S HA 0.662 5.125 4.470 -0.011 0.000 0.279 236 S C 0.661 175.269 174.600 0.014 0.000 1.341 236 S CA 0.189 58.397 58.200 0.014 0.000 1.043 236 S CB 0.431 63.641 63.200 0.016 0.000 0.887 236 S HN 1.307 nan 8.310 nan 0.000 0.516 237 A N 1.648 124.473 122.820 0.010 0.000 2.445 237 A HA 0.643 4.956 4.320 -0.011 0.000 0.242 237 A C 1.116 178.708 177.584 0.013 0.000 1.075 237 A CA 0.320 52.363 52.037 0.010 0.000 0.777 237 A CB -0.798 18.206 19.000 0.006 0.000 1.013 237 A HN 1.733 nan 8.150 nan 0.000 0.493 238 S N 0.000 115.709 115.700 0.015 0.000 2.498 238 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 238 S CA 0.000 58.210 58.200 0.016 0.000 1.107 238 S CB 0.000 63.212 63.200 0.020 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517