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 3bf8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLNIRAQTA QNQHNNSPIV LVHGLFGSLD NLGVLARDLV NDHNIIQVDV DATA SEQUENCE RNHGLSPREP VMNYPAMAQD LVDTLDAQQI DKATFIGHSM GGKAVMALTA DATA SEQUENCE LAPDRIDKLV AIDIAPVDYH VRRHDEIFAA INAVSESDAQ TRQQAAAIMR DATA SEQUENCE QHLNEEGVIQ FLLKSFVDGE WRFNVPVLWD QYPHIVGWEK IPAWDHPALF DATA SEQUENCE IPGGNSPYVS EQYRDDLLAQ FPQARAHVIA GAGHWVHAEK PDAVLRAIRR DATA SEQUENCE YLND 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 2.278 122.700 120.400 0.037 0.000 2.322 2 K HA 0.657 4.972 4.320 -0.008 0.000 0.283 2 K C -1.019 175.611 176.600 0.050 0.000 1.042 2 K CA -0.310 56.002 56.287 0.041 0.000 0.958 2 K CB 0.800 33.322 32.500 0.037 0.000 0.984 2 K HN 0.514 nan 8.250 nan 0.000 0.473 3 L N 1.974 123.232 121.223 0.057 0.000 2.375 3 L HA 0.251 4.586 4.340 -0.008 0.000 0.268 3 L C 0.362 177.274 176.870 0.069 0.000 1.058 3 L CA -1.060 53.822 54.840 0.070 0.000 0.803 3 L CB 0.784 42.889 42.059 0.077 0.000 1.212 3 L HN 0.612 nan 8.230 nan 0.000 0.451 4 N N 1.803 120.551 118.700 0.081 0.000 2.520 4 N HA 0.453 5.188 4.740 -0.008 0.000 0.273 4 N C -0.892 174.666 175.510 0.079 0.000 1.155 4 N CA -0.174 52.921 53.050 0.075 0.000 0.967 4 N CB 0.542 39.078 38.487 0.083 0.000 1.092 4 N HN 0.518 nan 8.380 nan 0.000 0.457 5 I N -0.951 119.657 120.570 0.063 0.000 3.264 5 I HA 0.632 4.797 4.170 -0.008 0.000 0.315 5 I C -0.966 175.180 176.117 0.049 0.000 1.154 5 I CA -1.299 60.037 61.300 0.060 0.000 0.962 5 I CB 2.288 40.316 38.000 0.048 0.000 1.265 5 I HN 0.452 nan 8.210 nan 0.000 0.463 6 R N 2.457 122.984 120.500 0.045 0.000 2.500 6 R HA 0.797 5.132 4.340 -0.008 0.000 0.299 6 R C -1.625 174.691 176.300 0.027 0.000 1.038 6 R CA -0.358 55.764 56.100 0.036 0.000 0.903 6 R CB 1.790 32.115 30.300 0.041 0.000 1.177 6 R HN 0.989 nan 8.270 nan 0.000 0.455 7 A N 3.908 126.740 122.820 0.021 0.000 2.324 7 A HA 0.546 4.862 4.320 -0.008 0.000 0.330 7 A C -0.937 176.656 177.584 0.014 0.000 1.165 7 A CA -0.607 51.438 52.037 0.014 0.000 0.813 7 A CB 1.480 20.487 19.000 0.012 0.000 1.197 7 A HN 0.741 nan 8.150 nan 0.000 0.484 8 Q N 0.590 120.398 119.800 0.013 0.000 2.347 8 Q HA 0.446 4.781 4.340 -0.008 0.000 0.271 8 Q C -1.052 174.958 176.000 0.017 0.000 1.064 8 Q CA -0.647 55.166 55.803 0.016 0.000 0.800 8 Q CB 2.399 31.147 28.738 0.018 0.000 1.304 8 Q HN 0.712 nan 8.270 nan 0.000 0.438 9 T N 1.340 115.904 114.554 0.017 0.000 2.869 9 T HA 0.381 4.726 4.350 -0.008 0.000 0.295 9 T C 0.106 174.821 174.700 0.025 0.000 0.987 9 T CA -0.416 61.695 62.100 0.018 0.000 1.109 9 T CB 0.945 69.822 68.868 0.014 0.000 0.932 9 T HN 0.662 nan 8.240 nan 0.000 0.518 10 A N 2.858 125.696 122.820 0.030 0.000 2.565 10 A HA 0.051 4.366 4.320 -0.008 0.000 0.237 10 A C 1.356 178.961 177.584 0.035 0.000 1.053 10 A CA -0.022 52.037 52.037 0.038 0.000 0.755 10 A CB 0.050 19.071 19.000 0.035 0.000 0.980 10 A HN 0.981 nan 8.150 nan 0.000 0.506 11 Q N 0.720 120.544 119.800 0.040 0.000 2.224 11 Q HA -0.095 4.240 4.340 -0.008 0.000 0.203 11 Q C -0.437 175.592 176.000 0.049 0.000 0.970 11 Q CA 1.322 57.147 55.803 0.037 0.000 0.865 11 Q CB -0.021 28.738 28.738 0.035 0.000 0.922 11 Q HN 0.847 nan 8.270 nan 0.000 0.445 12 N N -0.131 118.619 118.700 0.082 0.000 2.264 12 N HA 0.190 4.925 4.740 -0.008 0.000 0.288 12 N C -1.618 173.974 175.510 0.138 0.000 1.094 12 N CA -0.535 52.582 53.050 0.112 0.000 0.817 12 N CB 1.523 40.156 38.487 0.244 0.000 1.604 12 N HN -0.070 nan 8.380 nan 0.000 0.473 13 Q N 0.815 120.602 119.800 -0.020 0.000 2.294 13 Q HA 0.245 4.580 4.340 -0.008 0.000 0.257 13 Q C -0.522 175.332 176.000 -0.242 0.000 0.955 13 Q CA 0.150 55.916 55.803 -0.062 0.000 0.936 13 Q CB 0.660 29.348 28.738 -0.082 0.000 1.188 13 Q HN 0.675 nan 8.270 nan 0.000 0.420 14 H N 1.092 120.104 119.070 -0.097 0.000 2.885 14 H HA 0.119 4.670 4.556 -0.008 0.000 0.254 14 H C -0.479 174.791 175.328 -0.097 0.000 1.185 14 H CA -0.352 55.634 56.048 -0.104 0.000 1.029 14 H CB 0.392 30.066 29.762 -0.147 0.000 1.743 14 H HN 0.717 nan 8.280 nan 0.000 0.632 15 N N 1.576 120.271 118.700 -0.007 0.000 2.735 15 N HA -0.206 4.529 4.740 -0.008 0.000 0.248 15 N C -1.233 174.270 175.510 -0.011 0.000 1.083 15 N CA 0.333 53.375 53.050 -0.013 0.000 0.703 15 N CB -0.850 37.628 38.487 -0.016 0.000 1.005 15 N HN 0.353 nan 8.380 nan 0.000 0.550 16 N N -0.443 118.237 118.700 -0.032 0.000 2.492 16 N HA 0.273 5.008 4.740 -0.008 0.000 0.289 16 N C -0.375 175.149 175.510 0.023 0.000 1.133 16 N CA -0.340 52.696 53.050 -0.024 0.000 0.961 16 N CB 1.231 39.626 38.487 -0.152 0.000 1.186 16 N HN 0.124 nan 8.380 nan 0.000 0.493 17 S N 1.839 117.570 115.700 0.051 0.000 2.585 17 S HA 0.238 4.703 4.470 -0.008 0.000 0.273 17 S C -2.018 172.612 174.600 0.049 0.000 1.339 17 S CA -0.731 57.490 58.200 0.036 0.000 1.028 17 S CB 0.471 63.686 63.200 0.025 0.000 0.906 17 S HN 0.457 nan 8.310 nan 0.000 0.528 18 P HA 0.245 nan 4.420 nan 0.000 0.272 18 P C -0.909 176.332 177.300 -0.098 0.000 1.230 18 P CA -0.147 62.941 63.100 -0.021 0.000 0.788 18 P CB 0.446 32.117 31.700 -0.048 0.000 0.949 19 I N 1.312 121.815 120.570 -0.112 0.000 2.378 19 I HA 0.241 4.406 4.170 -0.008 0.000 0.291 19 I C -0.049 175.926 176.117 -0.237 0.000 0.992 19 I CA -1.090 60.089 61.300 -0.203 0.000 1.154 19 I CB 1.931 39.811 38.000 -0.201 0.000 1.315 19 I HN -0.011 nan 8.210 nan 0.000 0.448 20 V N 7.575 127.256 119.914 -0.389 0.000 2.370 20 V HA 0.396 4.511 4.120 -0.008 0.000 0.283 20 V C 0.018 176.016 176.094 -0.160 0.000 1.023 20 V CA -0.520 61.587 62.300 -0.322 0.000 0.857 20 V CB 1.617 33.089 31.823 -0.586 0.000 0.985 20 V HN 0.471 nan 8.190 nan 0.000 0.443 21 L N 5.654 126.835 121.223 -0.069 0.000 2.282 21 L HA 0.652 4.987 4.340 -0.008 0.000 0.288 21 L C -0.671 176.205 176.870 0.010 0.000 1.033 21 L CA -0.635 54.186 54.840 -0.032 0.000 0.807 21 L CB 1.843 43.885 42.059 -0.029 0.000 1.209 21 L HN 0.371 nan 8.230 nan 0.000 0.423 22 V N 1.939 121.850 119.914 -0.006 0.000 2.409 22 V HA 0.257 4.372 4.120 -0.008 0.000 0.290 22 V C -0.157 175.888 176.094 -0.081 0.000 1.017 22 V CA -0.906 61.360 62.300 -0.056 0.000 0.841 22 V CB 0.994 32.786 31.823 -0.051 0.000 1.003 22 V HN 0.841 nan 8.190 nan 0.000 0.426 23 H N 2.765 121.856 119.070 0.034 0.000 2.598 23 H HA 0.762 5.314 4.556 -0.008 0.000 0.371 23 H C 0.556 175.912 175.328 0.046 0.000 1.468 23 H CA 0.274 56.374 56.048 0.087 0.000 1.454 23 H CB 0.601 30.467 29.762 0.172 0.000 1.579 23 H HN 0.673 nan 8.280 nan 0.000 0.611 24 G N -0.724 108.305 108.800 0.381 0.000 2.753 24 G HA2 0.386 4.341 3.960 -0.008 0.000 0.285 24 G HA3 0.386 4.341 3.960 -0.008 0.000 0.285 24 G C -0.851 174.224 174.900 0.291 0.000 1.344 24 G CA -0.989 44.210 45.100 0.165 0.000 1.050 24 G HN 0.731 nan 8.290 nan 0.000 0.532 25 L N -0.621 120.680 121.223 0.129 0.000 2.578 25 L HA 0.245 4.580 4.340 -0.008 0.000 0.279 25 L C 0.295 177.361 176.870 0.326 0.000 1.227 25 L CA 0.572 55.435 54.840 0.039 0.000 0.900 25 L CB -0.742 41.169 42.059 -0.248 0.000 1.144 25 L HN 0.644 nan 8.230 nan 0.000 0.496 26 F N 1.408 121.616 119.950 0.430 0.000 2.871 26 F HA -0.194 4.328 4.527 -0.009 0.000 0.326 26 F C 1.155 177.159 175.800 0.339 0.000 0.675 26 F CA 0.935 58.974 58.000 0.064 0.000 1.188 26 F CB -2.345 36.547 39.000 -0.181 0.000 1.567 26 F HN 0.673 nan 8.300 nan 0.000 0.325 27 G N -0.548 108.648 108.800 0.659 0.000 2.583 27 G HA2 0.711 4.666 3.960 -0.008 0.000 0.280 27 G HA3 0.711 4.666 3.960 -0.008 0.000 0.280 27 G C -0.116 174.595 174.900 -0.316 0.000 1.376 27 G CA 0.203 45.511 45.100 0.347 0.000 1.043 27 G HN 0.816 nan 8.290 nan 0.000 0.538 28 S N -1.927 113.424 115.700 -0.582 0.000 2.656 28 S HA 0.330 4.795 4.470 -0.008 0.000 0.273 28 S C 0.780 175.274 174.600 -0.176 0.000 1.168 28 S CA -0.046 57.872 58.200 -0.471 0.000 0.817 28 S CB 1.047 64.214 63.200 -0.055 0.000 1.146 28 S HN 1.274 nan 8.310 nan 0.000 0.475 29 L N -1.339 119.942 121.223 0.096 0.000 2.349 29 L HA 0.172 4.507 4.340 -0.008 0.000 0.220 29 L C 1.298 178.248 176.870 0.133 0.000 1.130 29 L CA 1.684 56.639 54.840 0.192 0.000 0.791 29 L CB -1.162 40.993 42.059 0.160 0.000 0.918 29 L HN 0.605 nan 8.230 nan 0.000 0.444 30 D N 0.027 120.487 120.400 0.100 0.000 2.277 30 D HA -0.126 4.509 4.640 -0.008 0.000 0.208 30 D C 1.956 178.339 176.300 0.138 0.000 0.962 30 D CA 0.734 54.793 54.000 0.099 0.000 0.865 30 D CB -0.123 40.723 40.800 0.077 0.000 0.939 30 D HN 0.511 nan 8.370 nan 0.000 0.510 31 N N -0.058 118.757 118.700 0.192 0.000 2.223 31 N HA -0.071 4.664 4.740 -0.008 0.000 0.185 31 N C 1.109 176.776 175.510 0.261 0.000 1.016 31 N CA 0.761 53.984 53.050 0.287 0.000 0.863 31 N CB 0.026 38.782 38.487 0.448 0.000 0.983 31 N HN 0.140 nan 8.380 nan 0.000 0.429 32 L N -0.915 120.405 121.223 0.161 0.000 2.741 32 L HA 0.330 4.665 4.340 -0.008 0.000 0.237 32 L C 1.843 178.750 176.870 0.061 0.000 1.178 32 L CA -0.114 54.763 54.840 0.061 0.000 0.973 32 L CB 0.041 42.080 42.059 -0.033 0.000 1.255 32 L HN 0.173 nan 8.230 nan 0.000 0.498 33 G N 0.157 109.009 108.800 0.087 0.000 2.450 33 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.220 33 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.220 33 G C 1.537 176.466 174.900 0.048 0.000 1.130 33 G CA 1.026 46.163 45.100 0.061 0.000 0.760 33 G HN 0.248 nan 8.290 nan 0.000 0.557 34 V N 0.571 120.523 119.914 0.063 0.000 2.490 34 V HA -0.051 4.064 4.120 -0.008 0.000 0.250 34 V C 2.699 178.808 176.094 0.026 0.000 1.061 34 V CA 1.614 63.941 62.300 0.046 0.000 1.064 34 V CB -0.169 31.688 31.823 0.057 0.000 0.670 34 V HN 0.426 nan 8.190 nan 0.000 0.461 35 L N -0.100 121.133 121.223 0.017 0.000 2.131 35 L HA 0.057 4.392 4.340 -0.008 0.000 0.206 35 L C 2.815 179.671 176.870 -0.024 0.000 1.087 35 L CA 1.289 56.119 54.840 -0.018 0.000 0.767 35 L CB -0.976 41.052 42.059 -0.051 0.000 0.917 35 L HN 0.378 nan 8.230 nan 0.000 0.441 36 A N 0.426 123.239 122.820 -0.013 0.000 1.933 36 A HA -0.192 4.123 4.320 -0.008 0.000 0.218 36 A C 2.380 179.966 177.584 0.003 0.000 1.175 36 A CA 1.346 53.377 52.037 -0.010 0.000 0.628 36 A CB -0.475 18.527 19.000 0.003 0.000 0.814 36 A HN 0.305 nan 8.150 nan 0.000 0.444 37 R N -0.679 119.827 120.500 0.010 0.000 2.152 37 R HA -0.123 4.212 4.340 -0.008 0.000 0.232 37 R C 1.765 178.072 176.300 0.012 0.000 1.117 37 R CA 1.389 57.497 56.100 0.014 0.000 0.981 37 R CB -0.198 30.111 30.300 0.016 0.000 0.870 37 R HN 0.713 nan 8.270 nan 0.000 0.451 38 D N 0.409 120.813 120.400 0.006 0.000 2.259 38 D HA -0.030 4.605 4.640 -0.008 0.000 0.216 38 D C 1.864 178.171 176.300 0.013 0.000 0.961 38 D CA 0.498 54.502 54.000 0.006 0.000 0.878 38 D CB 0.294 41.093 40.800 -0.002 0.000 1.009 38 D HN 0.127 nan 8.370 nan 0.000 0.490 39 L N 0.923 122.144 121.223 -0.003 0.000 2.201 39 L HA -0.065 4.270 4.340 -0.008 0.000 0.212 39 L C 2.596 179.526 176.870 0.101 0.000 1.105 39 L CA 0.254 55.097 54.840 0.005 0.000 0.775 39 L CB -0.190 41.793 42.059 -0.127 0.000 0.913 39 L HN -0.021 nan 8.230 nan 0.000 0.440 40 V N 0.397 120.344 119.914 0.056 0.000 3.078 40 V HA -0.237 3.878 4.120 -0.008 0.000 0.265 40 V C 1.847 177.978 176.094 0.062 0.000 1.122 40 V CA 1.681 64.019 62.300 0.063 0.000 1.141 40 V CB -0.644 31.200 31.823 0.035 0.000 0.735 40 V HN 0.555 nan 8.190 nan 0.000 0.498 41 N N 1.044 119.776 118.700 0.053 0.000 2.149 41 N HA -0.144 4.591 4.740 -0.008 0.000 0.188 41 N C 0.765 176.275 175.510 0.000 0.000 1.019 41 N CA 1.566 54.631 53.050 0.025 0.000 0.857 41 N CB -0.024 38.467 38.487 0.006 0.000 0.997 41 N HN 0.741 nan 8.380 nan 0.000 0.426 42 D N -1.677 118.710 120.400 -0.022 0.000 2.582 42 D HA 0.103 4.738 4.640 -0.008 0.000 0.246 42 D C -0.673 175.412 176.300 -0.358 0.000 1.334 42 D CA -0.206 53.671 54.000 -0.206 0.000 0.805 42 D CB -0.416 40.044 40.800 -0.566 0.000 1.087 42 D HN 0.191 nan 8.370 nan 0.000 0.499 43 H N -0.462 118.597 119.070 -0.019 0.000 2.930 43 H HA 0.399 4.950 4.556 -0.008 0.000 0.371 43 H C -0.597 174.722 175.328 -0.016 0.000 1.169 43 H CA -0.644 55.393 56.048 -0.018 0.000 1.157 43 H CB 1.076 30.814 29.762 -0.040 0.000 1.789 43 H HN -0.146 nan 8.280 nan 0.000 0.547 44 N N 2.047 120.807 118.700 0.100 0.000 2.513 44 N HA 0.176 4.911 4.740 -0.008 0.000 0.268 44 N C -0.657 174.872 175.510 0.033 0.000 1.180 44 N CA -0.165 52.912 53.050 0.046 0.000 0.948 44 N CB 0.747 39.247 38.487 0.021 0.000 1.083 44 N HN 0.250 nan 8.380 nan 0.000 0.455 45 I N 3.124 123.702 120.570 0.013 0.000 2.530 45 I HA 0.410 4.575 4.170 -0.008 0.000 0.297 45 I C -0.464 175.641 176.117 -0.020 0.000 1.011 45 I CA -0.640 60.652 61.300 -0.013 0.000 1.107 45 I CB 1.505 39.503 38.000 -0.004 0.000 1.285 45 I HN 0.356 nan 8.210 nan 0.000 0.436 46 I N 4.934 125.479 120.570 -0.042 0.000 2.468 46 I HA 0.297 4.462 4.170 -0.008 0.000 0.284 46 I C -0.176 175.932 176.117 -0.014 0.000 1.038 46 I CA -0.295 60.989 61.300 -0.027 0.000 1.083 46 I CB 1.559 39.531 38.000 -0.046 0.000 1.223 46 I HN 0.441 nan 8.210 nan 0.000 0.443 47 Q N 5.002 124.813 119.800 0.018 0.000 2.314 47 Q HA 0.680 5.015 4.340 -0.008 0.000 0.259 47 Q C -0.470 175.575 176.000 0.075 0.000 0.951 47 Q CA -0.730 55.101 55.803 0.047 0.000 0.909 47 Q CB 2.536 31.309 28.738 0.058 0.000 1.236 47 Q HN 0.625 nan 8.270 nan 0.000 0.444 48 V N -0.800 119.170 119.914 0.094 0.000 2.769 48 V HA 0.545 4.660 4.120 -0.008 0.000 0.312 48 V C -0.613 175.597 176.094 0.194 0.000 1.058 48 V CA -0.916 61.451 62.300 0.112 0.000 0.952 48 V CB 2.134 34.005 31.823 0.080 0.000 1.019 48 V HN 0.552 nan 8.190 nan 0.000 0.445 49 D N 2.276 122.799 120.400 0.205 0.000 2.274 49 D HA 0.484 5.120 4.640 -0.008 0.000 0.239 49 D C 0.013 176.471 176.300 0.263 0.000 1.104 49 D CA 0.037 54.240 54.000 0.339 0.000 0.840 49 D CB 1.848 42.802 40.800 0.256 0.000 1.100 49 D HN 0.565 nan 8.370 nan 0.000 0.477 50 V N 3.224 123.283 119.914 0.242 0.000 2.963 50 V HA 0.034 4.149 4.120 -0.008 0.000 0.306 50 V C 1.098 177.327 176.094 0.226 0.000 1.077 50 V CA -0.393 61.929 62.300 0.036 0.000 1.124 50 V CB 0.440 32.089 31.823 -0.290 0.000 0.987 50 V HN 0.565 nan 8.190 nan 0.000 0.487 51 R N 3.656 124.253 120.500 0.161 0.000 2.638 51 R HA 0.021 4.356 4.340 -0.008 0.000 0.268 51 R C 0.466 176.943 176.300 0.294 0.000 1.006 51 R CA 0.356 56.564 56.100 0.179 0.000 1.088 51 R CB -0.307 30.056 30.300 0.105 0.000 0.950 51 R HN 0.763 nan 8.270 nan 0.000 0.419 52 N N -0.154 118.678 118.700 0.219 0.000 2.828 52 N HA -0.186 4.549 4.740 -0.008 0.000 0.248 52 N C -1.168 174.406 175.510 0.105 0.000 1.044 52 N CA 1.635 54.782 53.050 0.161 0.000 0.851 52 N CB -1.214 37.340 38.487 0.113 0.000 1.136 52 N HN 0.775 nan 8.380 nan 0.000 0.572 53 H N -1.292 117.924 119.070 0.244 0.000 2.865 53 H HA 0.614 5.165 4.556 -0.008 0.000 0.372 53 H C 1.299 176.763 175.328 0.226 0.000 1.173 53 H CA 0.418 56.651 56.048 0.309 0.000 1.147 53 H CB 1.217 31.228 29.762 0.415 0.000 1.805 53 H HN 0.168 nan 8.280 nan 0.000 0.553 54 G N 0.368 109.343 108.800 0.291 0.000 2.672 54 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.324 54 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.324 54 G C 0.279 175.252 174.900 0.122 0.000 1.286 54 G CA 0.767 45.966 45.100 0.165 0.000 1.004 54 G HN 0.578 nan 8.290 nan 0.000 0.548 55 L N 1.169 122.457 121.223 0.109 0.000 2.965 55 L HA 0.380 4.715 4.340 -0.008 0.000 0.254 55 L C 1.097 178.022 176.870 0.092 0.000 1.220 55 L CA -0.200 54.688 54.840 0.080 0.000 1.023 55 L CB 0.465 42.555 42.059 0.052 0.000 1.355 55 L HN 0.312 nan 8.230 nan 0.000 0.545 56 S N 0.169 115.945 115.700 0.128 0.000 2.632 56 S HA 0.375 4.840 4.470 -0.008 0.000 0.267 56 S C -2.143 172.520 174.600 0.106 0.000 1.276 56 S CA -0.952 57.321 58.200 0.122 0.000 0.998 56 S CB 1.101 64.395 63.200 0.157 0.000 0.953 56 S HN -0.016 nan 8.310 nan 0.000 0.547 57 P HA 0.279 nan 4.420 nan 0.000 0.270 57 P C -0.777 176.574 177.300 0.085 0.000 1.223 57 P CA -0.245 62.900 63.100 0.074 0.000 0.785 57 P CB 0.488 32.224 31.700 0.060 0.000 0.923 58 R N 1.456 121.999 120.500 0.073 0.000 2.486 58 R HA 0.600 4.935 4.340 -0.008 0.000 0.286 58 R C 0.017 176.355 176.300 0.062 0.000 0.999 58 R CA -0.158 55.988 56.100 0.075 0.000 0.993 58 R CB 0.671 31.014 30.300 0.071 0.000 1.084 58 R HN 0.372 nan 8.270 nan 0.000 0.487 59 E N 1.703 121.940 120.200 0.062 0.000 2.354 59 E HA 0.204 4.549 4.350 -0.008 0.000 0.283 59 E C -2.242 174.386 176.600 0.048 0.000 0.938 59 E CA -1.775 54.654 56.400 0.048 0.000 0.777 59 E CB 2.168 31.893 29.700 0.041 0.000 1.222 59 E HN 0.243 nan 8.360 nan 0.000 0.423 60 P HA -0.056 nan 4.420 nan 0.000 0.222 60 P C 0.421 177.743 177.300 0.037 0.000 1.147 60 P CA 0.656 63.781 63.100 0.042 0.000 0.790 60 P CB 0.347 32.070 31.700 0.037 0.000 0.780 61 V N 1.191 121.121 119.914 0.027 0.000 2.498 61 V HA 0.201 4.316 4.120 -0.008 0.000 0.279 61 V C 0.556 176.652 176.094 0.002 0.000 1.048 61 V CA 0.422 62.733 62.300 0.019 0.000 0.967 61 V CB 1.022 32.843 31.823 -0.003 0.000 0.988 61 V HN 0.032 nan 8.190 nan 0.000 0.473 62 M N 5.534 125.132 119.600 -0.003 0.000 2.720 62 M HA 0.346 4.821 4.480 -0.008 0.000 0.250 62 M C -0.585 175.610 176.300 -0.175 0.000 1.280 62 M CA -0.684 54.574 55.300 -0.070 0.000 0.579 62 M CB 0.548 33.121 32.600 -0.044 0.000 1.469 62 M HN 0.906 nan 8.290 nan 0.000 0.416 63 N N -1.237 117.324 118.700 -0.231 0.000 2.531 63 N HA 0.410 5.145 4.740 -0.008 0.000 0.290 63 N C 0.217 175.455 175.510 -0.453 0.000 1.257 63 N CA -0.594 52.234 53.050 -0.370 0.000 0.863 63 N CB 0.477 38.798 38.487 -0.277 0.000 1.320 63 N HN 0.027 nan 8.380 nan 0.000 0.538 64 Y N -1.050 119.192 120.300 -0.097 0.000 2.314 64 Y HA 0.158 4.703 4.550 -0.008 0.000 0.293 64 Y C -0.919 174.907 175.900 -0.123 0.000 1.129 64 Y CA 0.508 58.552 58.100 -0.093 0.000 1.201 64 Y CB -1.459 36.951 38.460 -0.083 0.000 0.999 64 Y HN 0.522 nan 8.280 nan 0.000 0.541 65 P HA -0.145 nan 4.420 nan 0.000 0.218 65 P C 1.430 178.693 177.300 -0.062 0.000 1.149 65 P CA 2.109 65.163 63.100 -0.076 0.000 0.817 65 P CB -0.015 31.621 31.700 -0.107 0.000 0.785 66 A N -0.847 121.927 122.820 -0.076 0.000 1.873 66 A HA -0.174 4.141 4.320 -0.008 0.000 0.215 66 A C 2.165 179.725 177.584 -0.040 0.000 1.186 66 A CA 1.722 53.724 52.037 -0.059 0.000 0.616 66 A CB -1.408 17.551 19.000 -0.068 0.000 0.823 66 A HN 0.091 nan 8.150 nan 0.000 0.442 67 M N -0.613 118.960 119.600 -0.044 0.000 2.229 67 M HA -0.105 4.370 4.480 -0.008 0.000 0.264 67 M C 2.465 178.759 176.300 -0.011 0.000 1.063 67 M CA 1.235 56.525 55.300 -0.016 0.000 1.114 67 M CB -0.349 32.253 32.600 0.002 0.000 1.387 67 M HN 0.498 nan 8.290 nan 0.000 0.420 68 A N -0.265 122.545 122.820 -0.016 0.000 1.898 68 A HA -0.201 4.114 4.320 -0.008 0.000 0.216 68 A C 1.992 179.540 177.584 -0.060 0.000 1.181 68 A CA 1.626 53.626 52.037 -0.062 0.000 0.620 68 A CB -0.605 18.353 19.000 -0.071 0.000 0.819 68 A HN 0.425 nan 8.150 nan 0.000 0.442 69 Q N 0.361 120.138 119.800 -0.040 0.000 2.167 69 Q HA -0.158 4.177 4.340 -0.008 0.000 0.202 69 Q C 1.154 177.150 176.000 -0.008 0.000 0.970 69 Q CA 1.930 57.718 55.803 -0.026 0.000 0.855 69 Q CB -0.342 28.381 28.738 -0.024 0.000 0.911 69 Q HN 0.603 nan 8.270 nan 0.000 0.438 70 D N -0.339 120.059 120.400 -0.003 0.000 2.144 70 D HA -0.135 4.500 4.640 -0.008 0.000 0.199 70 D C 1.754 178.073 176.300 0.033 0.000 0.984 70 D CA 1.012 55.023 54.000 0.017 0.000 0.834 70 D CB -0.116 40.697 40.800 0.021 0.000 0.955 70 D HN 0.322 nan 8.370 nan 0.000 0.465 71 L N 0.165 121.403 121.223 0.024 0.000 2.056 71 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 71 L C 2.514 179.435 176.870 0.085 0.000 1.078 71 L CA 0.550 55.433 54.840 0.072 0.000 0.749 71 L CB -0.399 41.667 42.059 0.013 0.000 0.901 71 L HN -0.053 nan 8.230 nan 0.000 0.433 72 V N -0.148 119.785 119.914 0.032 0.000 2.261 72 V HA -0.291 3.824 4.120 -0.008 0.000 0.246 72 V C 2.142 178.265 176.094 0.047 0.000 1.047 72 V CA 1.970 64.294 62.300 0.040 0.000 1.015 72 V CB -0.542 31.286 31.823 0.009 0.000 0.642 72 V HN 0.422 nan 8.190 nan 0.000 0.446 73 D N -0.053 120.368 120.400 0.035 0.000 2.149 73 D HA -0.149 4.486 4.640 -0.008 0.000 0.198 73 D C 2.262 178.588 176.300 0.044 0.000 0.990 73 D CA 1.913 55.934 54.000 0.034 0.000 0.839 73 D CB -0.419 40.397 40.800 0.028 0.000 0.948 73 D HN 0.417 nan 8.370 nan 0.000 0.460 74 T N 0.889 115.477 114.554 0.056 0.000 2.777 74 T HA -0.017 4.328 4.350 -0.008 0.000 0.266 74 T C 2.208 176.945 174.700 0.063 0.000 1.040 74 T CA 0.401 62.538 62.100 0.061 0.000 1.141 74 T CB -0.158 68.755 68.868 0.074 0.000 0.868 74 T HN 0.126 nan 8.240 nan 0.000 0.444 75 L N 0.892 122.165 121.223 0.083 0.000 2.056 75 L HA -0.110 4.226 4.340 -0.008 0.000 0.207 75 L C 2.468 179.371 176.870 0.055 0.000 1.078 75 L CA 1.146 56.033 54.840 0.079 0.000 0.749 75 L CB -0.584 41.547 42.059 0.121 0.000 0.901 75 L HN 0.175 nan 8.230 nan 0.000 0.433 76 D N 0.347 120.778 120.400 0.051 0.000 2.117 76 D HA -0.163 4.472 4.640 -0.008 0.000 0.197 76 D C 2.223 178.542 176.300 0.032 0.000 0.987 76 D CA 1.538 55.561 54.000 0.038 0.000 0.829 76 D CB -0.014 40.805 40.800 0.033 0.000 0.961 76 D HN 0.298 nan 8.370 nan 0.000 0.460 77 A N 0.630 123.470 122.820 0.033 0.000 1.933 77 A HA -0.191 4.124 4.320 -0.008 0.000 0.218 77 A C 1.944 179.543 177.584 0.026 0.000 1.175 77 A CA 1.259 53.313 52.037 0.028 0.000 0.628 77 A CB -0.467 18.551 19.000 0.030 0.000 0.814 77 A HN 0.251 nan 8.150 nan 0.000 0.444 78 Q N -1.112 118.705 119.800 0.028 0.000 2.403 78 Q HA 0.070 4.405 4.340 -0.008 0.000 0.203 78 Q C -0.498 175.514 176.000 0.020 0.000 0.932 78 Q CA 0.194 56.010 55.803 0.022 0.000 0.945 78 Q CB 0.178 28.928 28.738 0.021 0.000 1.045 78 Q HN 0.716 nan 8.270 nan 0.000 0.511 79 Q N 0.136 119.950 119.800 0.024 0.000 2.468 79 Q HA -0.195 4.140 4.340 -0.008 0.000 0.289 79 Q C -0.785 175.228 176.000 0.022 0.000 1.299 79 Q CA 0.510 56.326 55.803 0.022 0.000 0.838 79 Q CB -1.862 26.886 28.738 0.018 0.000 1.195 79 Q HN 0.461 nan 8.270 nan 0.000 0.456 80 I N 0.463 121.050 120.570 0.027 0.000 2.321 80 I HA 0.103 4.268 4.170 -0.008 0.000 0.291 80 I C 1.182 177.323 176.117 0.040 0.000 0.998 80 I CA -0.521 60.794 61.300 0.025 0.000 1.227 80 I CB 1.132 39.141 38.000 0.016 0.000 1.368 80 I HN 0.079 nan 8.210 nan 0.000 0.466 81 D N 4.794 125.216 120.400 0.037 0.000 2.103 81 D HA -0.047 4.589 4.640 -0.008 0.000 0.199 81 D C 0.687 177.026 176.300 0.065 0.000 0.978 81 D CA 1.536 55.564 54.000 0.046 0.000 0.829 81 D CB 0.421 41.243 40.800 0.036 0.000 0.981 81 D HN 0.429 nan 8.370 nan 0.000 0.464 82 K N -0.743 119.694 120.400 0.061 0.000 2.532 82 K HA 0.593 4.908 4.320 -0.008 0.000 0.265 82 K C -1.890 174.740 176.600 0.051 0.000 0.948 82 K CA -0.632 55.708 56.287 0.088 0.000 0.842 82 K CB 2.652 35.202 32.500 0.082 0.000 1.392 82 K HN -0.020 nan 8.250 nan 0.000 0.436 83 A N 1.168 124.026 122.820 0.063 0.000 2.594 83 A HA 0.601 4.916 4.320 -0.008 0.000 0.291 83 A C -1.253 176.264 177.584 -0.112 0.000 1.105 83 A CA -0.649 51.315 52.037 -0.121 0.000 0.694 83 A CB 1.856 20.625 19.000 -0.383 0.000 1.291 83 A HN 0.519 nan 8.150 nan 0.000 0.410 84 T N 1.200 115.642 114.554 -0.186 0.000 2.845 84 T HA 0.589 4.934 4.350 -0.008 0.000 0.288 84 T C -1.060 173.479 174.700 -0.268 0.000 0.980 84 T CA 0.570 62.629 62.100 -0.067 0.000 1.071 84 T CB -0.223 68.620 68.868 -0.042 0.000 0.941 84 T HN 0.296 nan 8.240 nan 0.000 0.487 85 F N 2.616 122.548 119.950 -0.029 0.000 2.482 85 F HA 0.595 5.117 4.527 -0.008 0.000 0.331 85 F C 0.211 175.947 175.800 -0.106 0.000 1.115 85 F CA -0.981 56.975 58.000 -0.074 0.000 0.955 85 F CB 1.291 40.229 39.000 -0.102 0.000 1.136 85 F HN 0.301 nan 8.300 nan 0.000 0.452 86 I N 2.795 123.381 120.570 0.028 0.000 2.439 86 I HA 0.531 4.696 4.170 -0.008 0.000 0.283 86 I C -0.068 176.005 176.117 -0.074 0.000 1.023 86 I CA -0.442 60.820 61.300 -0.062 0.000 1.100 86 I CB 1.633 39.575 38.000 -0.098 0.000 1.238 86 I HN 0.695 nan 8.210 nan 0.000 0.445 87 G N 4.283 113.007 108.800 -0.127 0.000 2.542 87 G HA2 0.362 4.317 3.960 -0.008 0.000 0.311 87 G HA3 0.362 4.317 3.960 -0.008 0.000 0.311 87 G C -1.626 173.177 174.900 -0.160 0.000 1.298 87 G CA -0.365 44.656 45.100 -0.131 0.000 0.973 87 G HN 0.656 nan 8.290 nan 0.000 0.487 88 H N 2.141 121.060 119.070 -0.251 0.000 2.488 88 H HA 0.472 5.023 4.556 -0.008 0.000 0.322 88 H C 0.899 176.068 175.328 -0.265 0.000 1.078 88 H CA 0.357 56.218 56.048 -0.312 0.000 1.260 88 H CB 1.429 30.968 29.762 -0.371 0.000 1.425 88 H HN 0.703 nan 8.280 nan 0.000 0.471 89 S N 3.436 118.673 115.700 -0.772 0.000 4.138 89 S HA -0.404 4.061 4.470 -0.008 0.000 0.574 89 S C 1.834 176.258 174.600 -0.293 0.000 1.895 89 S CA 1.980 59.819 58.200 -0.600 0.000 4.239 89 S CB -1.224 61.453 63.200 -0.871 0.000 0.264 89 S HN 0.897 nan 8.310 nan 0.000 0.489 90 M N 1.214 120.705 119.600 -0.181 0.000 2.144 90 M HA -0.104 4.371 4.480 -0.008 0.000 0.260 90 M C 1.921 178.208 176.300 -0.022 0.000 1.067 90 M CA 2.662 57.961 55.300 -0.001 0.000 1.095 90 M CB -1.009 31.604 32.600 0.022 0.000 1.365 90 M HN 0.655 nan 8.290 nan 0.000 0.406 91 G N -1.084 107.637 108.800 -0.132 0.000 2.422 91 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.218 91 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.218 91 G C 1.361 176.172 174.900 -0.149 0.000 1.140 91 G CA 0.746 45.763 45.100 -0.138 0.000 0.775 91 G HN 0.625 nan 8.290 nan 0.000 0.545 92 G N 0.508 109.180 108.800 -0.214 0.000 2.403 92 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.216 92 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.216 92 G C 1.772 176.489 174.900 -0.304 0.000 1.154 92 G CA 0.864 45.798 45.100 -0.276 0.000 0.784 92 G HN 0.447 nan 8.290 nan 0.000 0.538 93 K N 0.404 120.606 120.400 -0.330 0.000 2.097 93 K HA 0.108 4.423 4.320 -0.008 0.000 0.205 93 K C 2.913 179.381 176.600 -0.219 0.000 1.050 93 K CA 0.806 56.804 56.287 -0.482 0.000 0.938 93 K CB -0.122 31.790 32.500 -0.981 0.000 0.718 93 K HN 0.260 nan 8.250 nan 0.000 0.442 94 A N 0.876 123.671 122.820 -0.042 0.000 1.877 94 A HA -0.119 4.196 4.320 -0.008 0.000 0.216 94 A C 2.300 179.848 177.584 -0.060 0.000 1.186 94 A CA 1.356 53.462 52.037 0.116 0.000 0.620 94 A CB -0.592 18.467 19.000 0.098 0.000 0.822 94 A HN 0.068 nan 8.150 nan 0.000 0.443 95 V N -0.111 119.710 119.914 -0.155 0.000 2.427 95 V HA -0.281 3.834 4.120 -0.008 0.000 0.248 95 V C 2.612 178.547 176.094 -0.265 0.000 1.051 95 V CA 2.102 64.232 62.300 -0.283 0.000 1.048 95 V CB -0.662 31.021 31.823 -0.233 0.000 0.666 95 V HN 0.558 nan 8.190 nan 0.000 0.456 96 M N -0.278 119.224 119.600 -0.163 0.000 2.175 96 M HA -0.114 4.361 4.480 -0.008 0.000 0.264 96 M C 2.340 178.756 176.300 0.194 0.000 1.063 96 M CA 1.936 57.258 55.300 0.037 0.000 1.119 96 M CB -0.506 32.120 32.600 0.044 0.000 1.377 96 M HN 0.394 nan 8.290 nan 0.000 0.415 97 A N 0.199 123.128 122.820 0.181 0.000 2.015 97 A HA -0.143 4.173 4.320 -0.008 0.000 0.219 97 A C 2.044 179.589 177.584 -0.065 0.000 1.163 97 A CA 1.113 53.188 52.037 0.063 0.000 0.646 97 A CB -0.697 18.322 19.000 0.031 0.000 0.806 97 A HN 0.445 nan 8.150 nan 0.000 0.448 98 L N 0.734 121.867 121.223 -0.150 0.000 2.131 98 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 98 L C 2.662 179.393 176.870 -0.231 0.000 1.092 98 L CA 2.731 57.427 54.840 -0.240 0.000 0.759 98 L CB -0.957 40.831 42.059 -0.451 0.000 0.903 98 L HN 0.579 nan 8.230 nan 0.000 0.435 99 T N -3.370 111.014 114.554 -0.283 0.000 2.833 99 T HA -0.132 4.213 4.350 -0.008 0.000 0.269 99 T C 1.820 176.462 174.700 -0.097 0.000 1.054 99 T CA 1.111 62.996 62.100 -0.358 0.000 1.135 99 T CB -0.708 67.698 68.868 -0.771 0.000 0.869 99 T HN 0.367 nan 8.240 nan 0.000 0.466 100 A N 1.071 123.849 122.820 -0.071 0.000 1.903 100 A HA 0.351 4.666 4.320 -0.008 0.000 0.213 100 A C 2.254 179.820 177.584 -0.030 0.000 1.185 100 A CA 1.038 53.058 52.037 -0.028 0.000 0.628 100 A CB -0.720 18.248 19.000 -0.053 0.000 0.830 100 A HN 0.447 nan 8.150 nan 0.000 0.446 101 L N -0.824 120.364 121.223 -0.057 0.000 2.027 101 L HA 0.229 4.564 4.340 -0.008 0.000 0.206 101 L C 1.195 178.047 176.870 -0.029 0.000 1.074 101 L CA 2.174 56.984 54.840 -0.050 0.000 0.745 101 L CB -0.220 41.798 42.059 -0.068 0.000 0.898 101 L HN 0.334 nan 8.230 nan 0.000 0.433 102 A N -1.047 121.752 122.820 -0.034 0.000 3.300 102 A HA 0.474 4.789 4.320 -0.008 0.000 0.300 102 A C -1.882 175.716 177.584 0.024 0.000 1.099 102 A CA -0.575 51.461 52.037 -0.002 0.000 0.846 102 A CB -0.187 18.806 19.000 -0.011 0.000 1.255 102 A HN 0.236 nan 8.150 nan 0.000 0.519 103 P HA -0.184 nan 4.420 nan 0.000 0.217 103 P C 0.338 177.747 177.300 0.181 0.000 1.148 103 P CA 1.225 64.439 63.100 0.190 0.000 0.828 103 P CB 0.240 32.116 31.700 0.292 0.000 0.783 104 D N -0.535 119.937 120.400 0.120 0.000 2.371 104 D HA -0.058 4.577 4.640 -0.008 0.000 0.221 104 D C 1.650 178.010 176.300 0.100 0.000 0.986 104 D CA 0.564 54.623 54.000 0.099 0.000 0.899 104 D CB -0.090 40.754 40.800 0.073 0.000 0.902 104 D HN 0.179 nan 8.370 nan 0.000 0.530 105 R N 0.192 120.756 120.500 0.107 0.000 2.334 105 R HA 0.275 4.610 4.340 -0.008 0.000 0.216 105 R C 0.758 177.195 176.300 0.229 0.000 0.905 105 R CA -0.223 55.959 56.100 0.137 0.000 1.064 105 R CB 0.633 31.002 30.300 0.115 0.000 1.046 105 R HN 0.254 nan 8.270 nan 0.000 0.508 106 I N 0.296 120.994 120.570 0.213 0.000 2.465 106 I HA 0.155 4.320 4.170 -0.008 0.000 0.291 106 I C 0.360 176.649 176.117 0.287 0.000 1.014 106 I CA -0.375 61.106 61.300 0.302 0.000 1.093 106 I CB 1.883 39.976 38.000 0.156 0.000 1.267 106 I HN -0.183 nan 8.210 nan 0.000 0.431 107 D N 6.149 126.706 120.400 0.262 0.000 2.458 107 D HA 0.144 4.779 4.640 -0.008 0.000 0.252 107 D C 0.051 176.526 176.300 0.291 0.000 1.221 107 D CA 0.939 55.052 54.000 0.189 0.000 0.985 107 D CB 0.557 41.420 40.800 0.106 0.000 1.050 107 D HN 0.464 nan 8.370 nan 0.000 0.411 108 K N -0.113 120.447 120.400 0.266 0.000 2.238 108 K HA 0.599 4.914 4.320 -0.008 0.000 0.239 108 K C -0.764 176.081 176.600 0.407 0.000 0.987 108 K CA -0.773 55.736 56.287 0.370 0.000 0.857 108 K CB 2.685 35.248 32.500 0.106 0.000 1.154 108 K HN 0.114 nan 8.250 nan 0.000 0.439 109 L N 1.118 122.635 121.223 0.489 0.000 2.464 109 L HA 0.480 4.815 4.340 -0.008 0.000 0.266 109 L C -1.753 175.067 176.870 -0.083 0.000 0.965 109 L CA -0.858 54.062 54.840 0.132 0.000 0.833 109 L CB 1.940 43.925 42.059 -0.124 0.000 1.296 109 L HN 0.314 nan 8.230 nan 0.000 0.405 110 V N 3.912 123.715 119.914 -0.186 0.000 2.483 110 V HA 0.763 4.878 4.120 -0.008 0.000 0.297 110 V C -0.147 175.688 176.094 -0.431 0.000 1.027 110 V CA -0.412 61.681 62.300 -0.345 0.000 0.855 110 V CB 1.616 33.326 31.823 -0.188 0.000 0.995 110 V HN 0.830 nan 8.190 nan 0.000 0.424 111 A N 6.364 128.792 122.820 -0.654 0.000 2.291 111 A HA 0.834 5.149 4.320 -0.008 0.000 0.311 111 A C -0.610 176.747 177.584 -0.379 0.000 1.224 111 A CA -0.453 51.224 52.037 -0.601 0.000 0.821 111 A CB 0.473 18.892 19.000 -0.968 0.000 1.172 111 A HN 0.792 nan 8.150 nan 0.000 0.494 112 I N 1.968 122.392 120.570 -0.244 0.000 2.325 112 I HA 0.162 4.327 4.170 -0.008 0.000 0.291 112 I C 0.071 176.128 176.117 -0.101 0.000 1.019 112 I CA -0.237 60.984 61.300 -0.131 0.000 1.302 112 I CB 0.977 38.920 38.000 -0.095 0.000 1.401 112 I HN 0.828 nan 8.210 nan 0.000 0.485 113 D N 5.085 125.450 120.400 -0.057 0.000 2.810 113 D HA -0.219 4.416 4.640 -0.008 0.000 0.224 113 D C -1.035 175.233 176.300 -0.053 0.000 1.222 113 D CA 0.958 54.935 54.000 -0.038 0.000 0.698 113 D CB -0.390 40.347 40.800 -0.104 0.000 0.961 113 D HN 0.394 nan 8.370 nan 0.000 0.403 114 I N -0.129 120.467 120.570 0.044 0.000 2.828 114 I HA 0.694 4.859 4.170 -0.008 0.000 0.295 114 I C -1.660 174.509 176.117 0.086 0.000 1.459 114 I CA -0.234 61.116 61.300 0.084 0.000 1.015 114 I CB 1.777 39.715 38.000 -0.103 0.000 1.345 114 I HN 0.138 nan 8.210 nan 0.000 0.449 115 A N 6.583 129.403 122.820 0.000 0.000 2.401 115 A HA 0.943 5.258 4.320 -0.008 0.000 0.310 115 A C -2.779 174.478 177.584 -0.545 0.000 1.075 115 A CA -1.518 50.398 52.037 -0.202 0.000 0.746 115 A CB 1.685 20.540 19.000 -0.243 0.000 1.277 115 A HN 0.459 nan 8.150 nan 0.000 0.425 116 P HA 0.287 nan 4.420 nan 0.000 0.237 116 P C -0.490 176.062 177.300 -1.247 0.000 1.788 116 P CA 0.292 62.584 63.100 -1.347 0.000 1.061 116 P CB -0.472 30.786 31.700 -0.736 0.000 1.967 117 V N -1.177 118.081 119.914 -1.093 0.000 3.188 117 V HA 0.576 4.691 4.120 -0.008 0.000 0.305 117 V C -1.047 174.648 176.094 -0.666 0.000 1.232 117 V CA -1.223 60.650 62.300 -0.712 0.000 1.043 117 V CB 2.487 33.861 31.823 -0.748 0.000 1.068 117 V HN 0.032 nan 8.190 nan 0.000 0.439 118 D N 0.846 121.023 120.400 -0.372 0.000 2.347 118 D HA 0.347 4.982 4.640 -0.008 0.000 0.235 118 D C 0.220 176.232 176.300 -0.479 0.000 1.149 118 D CA -0.106 53.663 54.000 -0.386 0.000 0.850 118 D CB 0.994 41.530 40.800 -0.439 0.000 1.061 118 D HN 0.583 nan 8.370 nan 0.000 0.487 119 Y N 2.471 122.611 120.300 -0.266 0.000 2.571 119 Y HA -0.055 4.490 4.550 -0.008 0.000 0.294 119 Y C 1.107 177.009 175.900 0.003 0.000 1.141 119 Y CA 0.511 58.507 58.100 -0.173 0.000 1.308 119 Y CB -0.347 37.958 38.460 -0.259 0.000 1.002 119 Y HN 0.597 nan 8.280 nan 0.000 0.551 120 H N -1.092 118.040 119.070 0.103 0.000 2.655 120 H HA -0.102 4.449 4.556 -0.008 0.000 0.313 120 H C -0.343 175.042 175.328 0.095 0.000 1.141 120 H CA 0.918 57.016 56.048 0.084 0.000 1.138 120 H CB -1.908 27.895 29.762 0.069 0.000 1.446 120 H HN 0.237 nan 8.280 nan 0.000 0.415 121 V N -3.213 116.814 119.914 0.188 0.000 3.232 121 V HA 0.664 4.779 4.120 -0.008 0.000 0.303 121 V C 0.024 176.250 176.094 0.221 0.000 1.311 121 V CA -1.353 61.048 62.300 0.168 0.000 1.061 121 V CB 2.864 34.762 31.823 0.126 0.000 1.085 121 V HN 0.131 nan 8.190 nan 0.000 0.447 122 R N 0.934 121.566 120.500 0.221 0.000 2.295 122 R HA 0.611 4.946 4.340 -0.008 0.000 0.324 122 R C 0.037 176.482 176.300 0.242 0.000 0.968 122 R CA -0.523 55.764 56.100 0.311 0.000 0.837 122 R CB 1.916 32.305 30.300 0.149 0.000 1.133 122 R HN 0.718 nan 8.270 nan 0.000 0.450 123 R N 1.023 121.745 120.500 0.370 0.000 2.509 123 R HA 0.110 4.445 4.340 -0.008 0.000 0.297 123 R C -0.008 176.272 176.300 -0.033 0.000 0.951 123 R CA 0.138 56.319 56.100 0.135 0.000 1.103 123 R CB 0.629 30.943 30.300 0.022 0.000 1.283 123 R HN 0.608 nan 8.270 nan 0.000 0.534 124 H N -1.097 118.091 119.070 0.196 0.000 2.885 124 H HA 0.170 4.721 4.556 -0.008 0.000 0.254 124 H C 0.378 175.852 175.328 0.244 0.000 1.185 124 H CA -0.384 55.783 56.048 0.198 0.000 1.029 124 H CB 0.617 30.542 29.762 0.271 0.000 1.743 124 H HN -0.023 nan 8.280 nan 0.000 0.632 125 D N 1.107 121.681 120.400 0.290 0.000 2.123 125 D HA -0.152 4.483 4.640 -0.008 0.000 0.196 125 D C 1.596 178.046 176.300 0.250 0.000 0.992 125 D CA 1.294 55.493 54.000 0.332 0.000 0.833 125 D CB 0.245 41.178 40.800 0.221 0.000 0.954 125 D HN 0.570 nan 8.370 nan 0.000 0.455 126 E N -0.059 120.236 120.200 0.158 0.000 2.150 126 E HA -0.069 4.276 4.350 -0.008 0.000 0.193 126 E C 2.293 178.918 176.600 0.041 0.000 0.985 126 E CA 0.300 56.767 56.400 0.111 0.000 0.814 126 E CB 0.066 29.825 29.700 0.099 0.000 0.752 126 E HN 0.319 nan 8.360 nan 0.000 0.466 127 I N 0.283 120.863 120.570 0.018 0.000 2.202 127 I HA -0.244 3.922 4.170 -0.008 0.000 0.242 127 I C 1.929 177.885 176.117 -0.268 0.000 1.091 127 I CA 1.016 62.223 61.300 -0.156 0.000 1.368 127 I CB -0.148 37.747 38.000 -0.176 0.000 1.058 127 I HN 0.040 nan 8.210 nan 0.000 0.410 128 F N 0.971 120.870 119.950 -0.086 0.000 2.171 128 F HA -0.212 4.310 4.527 -0.009 0.000 0.300 128 F C 2.582 178.245 175.800 -0.228 0.000 1.090 128 F CA 1.421 59.350 58.000 -0.119 0.000 1.293 128 F CB -0.798 38.259 39.000 0.094 0.000 1.013 128 F HN 0.011 nan 8.300 nan 0.000 0.486 129 A N -0.153 122.658 122.820 -0.014 0.000 1.902 129 A HA -0.085 4.230 4.320 -0.008 0.000 0.217 129 A C 2.428 179.719 177.584 -0.488 0.000 1.181 129 A CA 1.801 53.732 52.037 -0.178 0.000 0.623 129 A CB -1.308 17.661 19.000 -0.052 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 A N -0.023 122.479 122.820 -0.530 0.000 1.877 130 A HA -0.084 4.231 4.320 -0.008 0.000 0.216 130 A C 2.128 179.532 177.584 -0.301 0.000 1.186 130 A CA 1.524 53.215 52.037 -0.576 0.000 0.620 130 A CB -0.641 18.200 19.000 -0.265 0.000 0.822 130 A HN 0.488 nan 8.150 nan 0.000 0.443 131 I N 0.148 120.531 120.570 -0.312 0.000 2.208 131 I HA -0.286 3.879 4.170 -0.008 0.000 0.245 131 I C 2.539 178.633 176.117 -0.039 0.000 1.097 131 I CA 1.590 62.688 61.300 -0.335 0.000 1.363 131 I CB -0.413 37.158 38.000 -0.716 0.000 1.051 131 I HN 0.480 nan 8.210 nan 0.000 0.413 132 N N 1.348 119.992 118.700 -0.094 0.000 2.188 132 N HA -0.144 4.591 4.740 -0.008 0.000 0.184 132 N C 1.893 177.401 175.510 -0.002 0.000 1.018 132 N CA 1.544 54.577 53.050 -0.027 0.000 0.858 132 N CB 0.093 38.520 38.487 -0.101 0.000 0.989 132 N HN 0.339 nan 8.380 nan 0.000 0.426 133 A N 0.764 123.537 122.820 -0.078 0.000 1.933 133 A HA -0.056 4.260 4.320 -0.008 0.000 0.218 133 A C 2.540 180.144 177.584 0.034 0.000 1.175 133 A CA 1.284 53.308 52.037 -0.022 0.000 0.628 133 A CB -0.736 18.238 19.000 -0.043 0.000 0.814 133 A HN 0.174 nan 8.150 nan 0.000 0.444 134 V N -0.159 119.790 119.914 0.057 0.000 2.295 134 V HA -0.226 3.890 4.120 -0.008 0.000 0.246 134 V C 2.811 178.965 176.094 0.099 0.000 1.049 134 V CA 2.355 64.681 62.300 0.043 0.000 1.024 134 V CB -0.841 31.005 31.823 0.038 0.000 0.648 134 V HN 0.568 nan 8.190 nan 0.000 0.447 135 S N -0.422 115.418 115.700 0.233 0.000 2.359 135 S HA -0.243 4.222 4.470 -0.008 0.000 0.224 135 S C 1.910 176.576 174.600 0.110 0.000 1.035 135 S CA 1.728 60.056 58.200 0.214 0.000 1.018 135 S CB -0.329 63.039 63.200 0.279 0.000 0.876 135 S HN 0.690 nan 8.310 nan 0.000 0.448 136 E N 1.351 121.599 120.200 0.079 0.000 2.204 136 E HA -0.057 4.288 4.350 -0.008 0.000 0.194 136 E C 1.430 178.053 176.600 0.039 0.000 0.989 136 E CA 0.731 57.159 56.400 0.047 0.000 0.824 136 E CB -0.073 29.646 29.700 0.031 0.000 0.756 136 E HN 0.562 nan 8.360 nan 0.000 0.477 137 S N 0.536 116.261 115.700 0.040 0.000 2.625 137 S HA 0.023 4.488 4.470 -0.008 0.000 0.258 137 S C 0.613 175.230 174.600 0.027 0.000 1.256 137 S CA -0.434 57.783 58.200 0.028 0.000 0.983 137 S CB 0.573 63.785 63.200 0.020 0.000 1.032 137 S HN -0.054 nan 8.310 nan 0.000 0.572 138 D N 0.511 120.922 120.400 0.019 0.000 2.424 138 D HA 0.360 4.995 4.640 -0.008 0.000 0.220 138 D C 0.332 176.644 176.300 0.021 0.000 1.150 138 D CA 0.038 54.049 54.000 0.017 0.000 0.831 138 D CB 0.222 41.027 40.800 0.009 0.000 0.981 138 D HN 0.699 nan 8.370 nan 0.000 0.500 139 A N 0.785 123.621 122.820 0.026 0.000 2.511 139 A HA 0.060 4.375 4.320 -0.008 0.000 0.242 139 A C 1.179 178.827 177.584 0.106 0.000 1.069 139 A CA 0.415 52.474 52.037 0.037 0.000 0.763 139 A CB 0.698 19.684 19.000 -0.024 0.000 1.001 139 A HN -0.028 nan 8.150 nan 0.000 0.498 140 Q N 0.402 120.256 119.800 0.090 0.000 2.471 140 Q HA 0.075 4.410 4.340 -0.008 0.000 0.259 140 Q C 0.832 176.873 176.000 0.068 0.000 0.850 140 Q CA 1.298 57.128 55.803 0.045 0.000 0.981 140 Q CB -0.173 28.554 28.738 -0.019 0.000 1.180 140 Q HN 0.950 nan 8.270 nan 0.000 0.571 141 T N -1.683 112.927 114.554 0.094 0.000 2.927 141 T HA 0.437 4.782 4.350 -0.008 0.000 0.281 141 T C 1.032 175.833 174.700 0.169 0.000 0.998 141 T CA -0.658 61.491 62.100 0.081 0.000 1.019 141 T CB 1.892 70.773 68.868 0.021 0.000 1.061 141 T HN -0.031 nan 8.240 nan 0.000 0.518 142 R N 0.051 120.632 120.500 0.135 0.000 2.096 142 R HA -0.120 4.216 4.340 -0.008 0.000 0.235 142 R C 2.542 178.838 176.300 -0.008 0.000 1.127 142 R CA 1.412 57.570 56.100 0.096 0.000 0.968 142 R CB -0.378 29.963 30.300 0.068 0.000 0.861 142 R HN 0.710 nan 8.270 nan 0.000 0.440 143 Q N 1.156 120.957 119.800 0.001 0.000 2.030 143 Q HA -0.219 4.116 4.340 -0.008 0.000 0.204 143 Q C 1.958 177.940 176.000 -0.028 0.000 0.986 143 Q CA 1.878 57.673 55.803 -0.014 0.000 0.843 143 Q CB 0.021 28.755 28.738 -0.008 0.000 0.904 143 Q HN 0.354 nan 8.270 nan 0.000 0.420 144 Q N -0.953 118.834 119.800 -0.022 0.000 2.124 144 Q HA -0.105 4.230 4.340 -0.008 0.000 0.202 144 Q C 2.023 177.973 176.000 -0.083 0.000 0.977 144 Q CA 1.227 57.010 55.803 -0.033 0.000 0.850 144 Q CB -0.210 28.522 28.738 -0.010 0.000 0.901 144 Q HN 0.489 nan 8.270 nan 0.000 0.429 145 A N 1.138 123.860 122.820 -0.163 0.000 1.898 145 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 145 A C 2.321 179.789 177.584 -0.194 0.000 1.181 145 A CA 1.414 53.244 52.037 -0.345 0.000 0.620 145 A CB -0.779 17.688 19.000 -0.888 0.000 0.819 145 A HN 0.382 nan 8.150 nan 0.000 0.442 146 A N 0.057 122.801 122.820 -0.128 0.000 1.908 146 A HA 0.101 4.416 4.320 -0.008 0.000 0.218 146 A C 2.503 180.065 177.584 -0.036 0.000 1.181 146 A CA 2.217 54.216 52.037 -0.064 0.000 0.627 146 A CB -1.059 17.917 19.000 -0.041 0.000 0.818 146 A HN 1.095 nan 8.150 nan 0.000 0.445 147 A N -0.133 122.665 122.820 -0.036 0.000 1.908 147 A HA -0.120 4.195 4.320 -0.008 0.000 0.218 147 A C 2.126 179.708 177.584 -0.003 0.000 1.181 147 A CA 1.656 53.682 52.037 -0.018 0.000 0.627 147 A CB -0.595 18.394 19.000 -0.019 0.000 0.818 147 A HN 0.530 nan 8.150 nan 0.000 0.445 148 I N -0.969 119.597 120.570 -0.006 0.000 2.286 148 I HA -0.255 3.910 4.170 -0.008 0.000 0.245 148 I C 2.644 178.825 176.117 0.107 0.000 1.104 148 I CA 1.367 62.691 61.300 0.040 0.000 1.397 148 I CB -0.336 37.675 38.000 0.018 0.000 1.072 148 I HN 0.315 nan 8.210 nan 0.000 0.417 149 M N -0.003 119.630 119.600 0.054 0.000 2.213 149 M HA -0.165 4.310 4.480 -0.008 0.000 0.263 149 M C 2.176 178.530 176.300 0.090 0.000 1.062 149 M CA 1.593 56.938 55.300 0.074 0.000 1.105 149 M CB -0.436 32.172 32.600 0.015 0.000 1.385 149 M HN 0.126 nan 8.290 nan 0.000 0.417 150 R N 0.255 120.782 120.500 0.046 0.000 2.285 150 R HA -0.096 4.240 4.340 -0.008 0.000 0.213 150 R C 1.684 177.993 176.300 0.016 0.000 1.068 150 R CA 0.749 56.865 56.100 0.026 0.000 1.004 150 R CB -0.198 30.105 30.300 0.006 0.000 0.873 150 R HN 0.591 nan 8.270 nan 0.000 0.467 151 Q N -1.059 118.753 119.800 0.021 0.000 2.424 151 Q HA -0.006 4.330 4.340 -0.008 0.000 0.204 151 Q C 1.011 176.883 176.000 -0.213 0.000 0.933 151 Q CA 0.645 56.394 55.803 -0.091 0.000 0.929 151 Q CB 0.443 29.107 28.738 -0.124 0.000 1.037 151 Q HN 0.556 nan 8.270 nan 0.000 0.511 152 H N -1.301 117.763 119.070 -0.010 0.000 2.800 152 H HA 0.267 4.818 4.556 -0.008 0.000 0.257 152 H C 0.249 175.574 175.328 -0.005 0.000 0.967 152 H CA 0.262 56.307 56.048 -0.006 0.000 1.192 152 H CB 1.205 30.961 29.762 -0.010 0.000 1.441 152 H HN 0.039 nan 8.280 nan 0.000 0.461 153 L N 0.885 122.176 121.223 0.114 0.000 2.354 153 L HA 0.323 4.658 4.340 -0.008 0.000 0.269 153 L C -0.079 176.811 176.870 0.033 0.000 1.005 153 L CA -0.494 54.381 54.840 0.059 0.000 0.819 153 L CB 2.024 44.107 42.059 0.040 0.000 1.311 153 L HN -0.053 nan 8.230 nan 0.000 0.423 154 N N -0.163 118.552 118.700 0.025 0.000 2.238 154 N HA 0.127 4.862 4.740 -0.008 0.000 0.235 154 N C -0.879 174.639 175.510 0.013 0.000 1.209 154 N CA -0.126 52.933 53.050 0.016 0.000 0.879 154 N CB 0.770 39.265 38.487 0.014 0.000 1.136 154 N HN 0.524 nan 8.380 nan 0.000 0.517 155 E N 0.489 120.697 120.200 0.013 0.000 2.121 155 E HA 0.051 4.396 4.350 -0.008 0.000 0.255 155 E C 0.155 176.748 176.600 -0.011 0.000 0.906 155 E CA -0.135 56.269 56.400 0.006 0.000 0.745 155 E CB 1.374 31.084 29.700 0.016 0.000 1.155 155 E HN 0.126 nan 8.360 nan 0.000 0.424 156 E N 2.740 122.934 120.200 -0.011 0.000 2.130 156 E HA -0.182 4.163 4.350 -0.008 0.000 0.196 156 E C 1.853 178.434 176.600 -0.033 0.000 0.998 156 E CA 1.946 58.336 56.400 -0.016 0.000 0.806 156 E CB -0.189 29.503 29.700 -0.012 0.000 0.738 156 E HN 0.682 nan 8.360 nan 0.000 0.459 157 G N -0.326 108.444 108.800 -0.050 0.000 2.418 157 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.217 157 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.217 157 G C 1.712 176.524 174.900 -0.146 0.000 1.158 157 G CA 1.042 46.087 45.100 -0.092 0.000 0.771 157 G HN 0.273 nan 8.290 nan 0.000 0.545 158 V N 1.024 120.845 119.914 -0.156 0.000 2.427 158 V HA -0.095 4.020 4.120 -0.008 0.000 0.248 158 V C 2.757 178.832 176.094 -0.031 0.000 1.051 158 V CA 1.256 63.449 62.300 -0.180 0.000 1.048 158 V CB -0.336 31.417 31.823 -0.117 0.000 0.666 158 V HN 0.382 nan 8.190 nan 0.000 0.456 159 I N -0.304 120.251 120.570 -0.026 0.000 2.179 159 I HA -0.252 3.914 4.170 -0.008 0.000 0.242 159 I C 2.740 178.860 176.117 0.006 0.000 1.088 159 I CA 1.351 62.646 61.300 -0.007 0.000 1.357 159 I CB -0.410 37.586 38.000 -0.007 0.000 1.051 159 I HN 0.301 nan 8.210 nan 0.000 0.409 160 Q N 0.007 119.808 119.800 0.001 0.000 2.124 160 Q HA -0.208 4.127 4.340 -0.008 0.000 0.202 160 Q C 2.094 178.114 176.000 0.033 0.000 0.977 160 Q CA 1.597 57.406 55.803 0.011 0.000 0.850 160 Q CB -0.597 28.142 28.738 0.001 0.000 0.901 160 Q HN 0.517 nan 8.270 nan 0.000 0.429 161 F N 1.178 121.055 119.950 -0.123 0.000 2.102 161 F HA -0.162 4.361 4.527 -0.007 0.000 0.298 161 F C 1.905 177.721 175.800 0.028 0.000 1.105 161 F CA 1.134 59.059 58.000 -0.125 0.000 1.239 161 F CB -0.462 38.312 39.000 -0.376 0.000 0.991 161 F HN -0.034 nan 8.300 nan 0.000 0.474 162 L N 0.088 121.147 121.223 -0.274 0.000 2.046 162 L HA -0.236 4.099 4.340 -0.008 0.000 0.208 162 L C 2.523 179.455 176.870 0.103 0.000 1.077 162 L CA 1.240 55.960 54.840 -0.200 0.000 0.747 162 L CB -0.855 41.154 42.059 -0.082 0.000 0.896 162 L HN 0.232 nan 8.230 nan 0.000 0.432 163 L N -0.366 120.916 121.223 0.099 0.000 2.353 163 L HA -0.171 4.164 4.340 -0.008 0.000 0.220 163 L C 2.457 179.372 176.870 0.076 0.000 1.133 163 L CA 0.588 55.503 54.840 0.124 0.000 0.798 163 L CB -0.492 41.594 42.059 0.044 0.000 0.922 163 L HN 0.220 nan 8.230 nan 0.000 0.445 164 K N -0.391 120.013 120.400 0.008 0.000 2.280 164 K HA -0.057 4.258 4.320 -0.008 0.000 0.202 164 K C 1.829 178.430 176.600 0.001 0.000 1.047 164 K CA 0.863 57.148 56.287 -0.004 0.000 0.942 164 K CB -0.143 32.345 32.500 -0.019 0.000 0.739 164 K HN 0.184 nan 8.250 nan 0.000 0.457 165 S N 0.140 115.863 115.700 0.040 0.000 2.577 165 S HA 0.109 4.574 4.470 -0.008 0.000 0.219 165 S C -0.164 174.418 174.600 -0.030 0.000 0.962 165 S CA -0.530 57.675 58.200 0.008 0.000 0.921 165 S CB -0.059 63.143 63.200 0.003 0.000 0.789 165 S HN 0.153 nan 8.310 nan 0.000 0.497 166 F N 3.066 122.874 119.950 -0.238 0.000 2.313 166 F HA 0.506 5.030 4.527 -0.005 0.000 0.369 166 F C -0.664 174.927 175.800 -0.348 0.000 1.109 166 F CA -0.868 56.805 58.000 -0.545 0.000 1.132 166 F CB 0.453 38.977 39.000 -0.794 0.000 1.291 166 F HN -0.214 nan 8.300 nan 0.000 0.496 167 V N 5.087 124.626 119.914 -0.626 0.000 2.588 167 V HA 0.293 4.408 4.120 -0.008 0.000 0.304 167 V C -0.546 175.218 176.094 -0.549 0.000 1.042 167 V CA -1.183 60.841 62.300 -0.461 0.000 0.877 167 V CB 1.768 33.439 31.823 -0.254 0.000 0.996 167 V HN 0.650 nan 8.190 nan 0.000 0.425 168 D N 3.437 123.568 120.400 -0.450 0.000 2.772 168 D HA -0.193 4.442 4.640 -0.008 0.000 0.233 168 D C 1.268 177.267 176.300 -0.502 0.000 1.143 168 D CA 1.474 55.252 54.000 -0.371 0.000 0.700 168 D CB -1.027 39.621 40.800 -0.254 0.000 1.076 168 D HN 1.577 nan 8.370 nan 0.000 0.430 169 G N -0.566 107.727 108.800 -0.846 0.000 2.168 169 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.257 169 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.257 169 G C -0.011 174.359 174.900 -0.884 0.000 0.997 169 G CA 0.826 45.377 45.100 -0.915 0.000 0.708 169 G HN 0.437 nan 8.290 nan 0.000 0.520 170 E N -1.434 118.157 120.200 -1.015 0.000 2.340 170 E HA 0.437 4.782 4.350 -0.008 0.000 0.273 170 E C -0.601 175.662 176.600 -0.563 0.000 0.891 170 E CA -0.973 55.090 56.400 -0.562 0.000 0.757 170 E CB 0.954 30.481 29.700 -0.288 0.000 1.231 170 E HN 0.278 nan 8.360 nan 0.000 0.439 171 W N 2.266 123.471 121.300 -0.158 0.000 2.266 171 W HA 0.211 4.868 4.660 -0.006 0.000 0.317 171 W C 1.647 177.922 176.519 -0.407 0.000 1.310 171 W CA -0.511 56.624 57.345 -0.351 0.000 1.207 171 W CB 0.749 29.971 29.460 -0.395 0.000 1.199 171 W HN 0.281 nan 8.180 nan 0.000 0.544 172 R N 2.050 122.400 120.500 -0.251 0.000 2.115 172 R HA -0.051 4.284 4.340 -0.008 0.000 0.226 172 R C 0.454 176.737 176.300 -0.029 0.000 1.100 172 R CA 0.583 56.607 56.100 -0.127 0.000 0.980 172 R CB -0.729 29.525 30.300 -0.077 0.000 0.875 172 R HN 0.439 nan 8.270 nan 0.000 0.445 173 F N 0.206 120.251 119.950 0.158 0.000 2.380 173 F HA 0.326 4.849 4.527 -0.006 0.000 0.325 173 F C 0.552 176.387 175.800 0.059 0.000 1.136 173 F CA -2.112 55.897 58.000 0.014 0.000 1.171 173 F CB -0.066 38.872 39.000 -0.104 0.000 1.230 173 F HN -0.288 nan 8.300 nan 0.000 0.554 174 N N 1.769 120.630 118.700 0.269 0.000 2.605 174 N HA 0.109 4.844 4.740 -0.008 0.000 0.258 174 N C 0.836 176.509 175.510 0.273 0.000 1.156 174 N CA -0.088 53.094 53.050 0.221 0.000 1.008 174 N CB 0.508 39.076 38.487 0.135 0.000 1.354 174 N HN 0.599 nan 8.380 nan 0.000 0.509 175 V N 5.087 125.218 119.914 0.361 0.000 2.252 175 V HA -0.185 3.930 4.120 -0.008 0.000 0.249 175 V C -0.622 175.665 176.094 0.323 0.000 1.056 175 V CA 1.741 64.271 62.300 0.382 0.000 1.022 175 V CB -1.280 30.733 31.823 0.316 0.000 0.641 175 V HN 0.519 nan 8.190 nan 0.000 0.445 176 P HA -0.113 nan 4.420 nan 0.000 0.216 176 P C 1.896 179.312 177.300 0.193 0.000 1.150 176 P CA 1.310 64.513 63.100 0.172 0.000 0.837 176 P CB -0.061 31.709 31.700 0.117 0.000 0.786 177 V N -0.799 119.214 119.914 0.166 0.000 2.379 177 V HA -0.166 3.949 4.120 -0.008 0.000 0.245 177 V C 2.384 178.558 176.094 0.134 0.000 1.044 177 V CA 1.407 63.781 62.300 0.125 0.000 1.036 177 V CB -1.119 30.763 31.823 0.098 0.000 0.664 177 V HN 0.063 nan 8.190 nan 0.000 0.453 178 L N -0.861 120.479 121.223 0.195 0.000 2.083 178 L HA -0.207 4.128 4.340 -0.008 0.000 0.209 178 L C 2.400 179.462 176.870 0.320 0.000 1.083 178 L CA 1.912 56.888 54.840 0.228 0.000 0.752 178 L CB -0.551 41.631 42.059 0.206 0.000 0.899 178 L HN 0.571 nan 8.230 nan 0.000 0.433 179 W N 1.862 123.181 121.300 0.031 0.000 2.378 179 W HA -0.240 4.415 4.660 -0.008 0.000 0.313 179 W C 2.089 178.488 176.519 -0.201 0.000 1.197 179 W CA 2.027 59.122 57.345 -0.417 0.000 1.304 179 W CB -0.203 28.923 29.460 -0.557 0.000 1.148 179 W HN 0.274 nan 8.180 nan 0.000 0.494 180 D N 0.113 120.509 120.400 -0.007 0.000 2.123 180 D HA -0.244 4.391 4.640 -0.008 0.000 0.196 180 D C 2.011 178.182 176.300 -0.215 0.000 0.992 180 D CA 1.705 55.644 54.000 -0.103 0.000 0.833 180 D CB -0.218 40.599 40.800 0.027 0.000 0.954 180 D HN 0.062 nan 8.370 nan 0.000 0.455 181 Q N -1.066 118.645 119.800 -0.149 0.000 2.360 181 Q HA -0.044 4.292 4.340 -0.008 0.000 0.202 181 Q C 1.137 176.995 176.000 -0.236 0.000 0.915 181 Q CA -0.128 55.534 55.803 -0.235 0.000 0.943 181 Q CB -0.068 28.623 28.738 -0.079 0.000 1.064 181 Q HN 0.519 nan 8.270 nan 0.000 0.511 182 Y N 2.819 122.938 120.300 -0.302 0.000 2.096 182 Y HA -0.233 4.312 4.550 -0.008 0.000 0.278 182 Y C -0.827 174.958 175.900 -0.193 0.000 1.192 182 Y CA 2.176 60.140 58.100 -0.227 0.000 1.143 182 Y CB -1.083 37.190 38.460 -0.311 0.000 0.963 182 Y HN 0.139 nan 8.280 nan 0.000 0.505 183 P HA -0.182 nan 4.420 nan 0.000 0.216 183 P C 0.820 178.053 177.300 -0.111 0.000 1.150 183 P CA 2.455 65.435 63.100 -0.200 0.000 0.843 183 P CB -0.203 31.384 31.700 -0.187 0.000 0.787 184 H N -1.929 117.052 119.070 -0.148 0.000 2.470 184 H HA 0.072 4.623 4.556 -0.008 0.000 0.289 184 H C 1.918 177.163 175.328 -0.139 0.000 1.033 184 H CA 0.297 56.265 56.048 -0.133 0.000 1.331 184 H CB -0.260 29.408 29.762 -0.156 0.000 1.414 184 H HN 0.120 nan 8.280 nan 0.000 0.545 185 I N 0.846 121.351 120.570 -0.109 0.000 2.286 185 I HA -0.179 3.987 4.170 -0.008 0.000 0.245 185 I C 2.375 178.496 176.117 0.007 0.000 1.104 185 I CA 0.897 62.134 61.300 -0.104 0.000 1.397 185 I CB -0.025 37.851 38.000 -0.206 0.000 1.072 185 I HN 0.196 nan 8.210 nan 0.000 0.417 186 V N -1.162 118.611 119.914 -0.235 0.000 3.129 186 V HA 0.219 4.334 4.120 -0.008 0.000 0.259 186 V C 1.337 177.448 176.094 0.028 0.000 1.116 186 V CA 0.550 62.777 62.300 -0.122 0.000 1.127 186 V CB -1.641 29.996 31.823 -0.309 0.000 0.742 186 V HN 0.252 nan 8.190 nan 0.000 0.474 187 G N -0.934 107.886 108.800 0.034 0.000 2.508 187 G HA2 0.394 4.349 3.960 -0.008 0.000 0.278 187 G HA3 0.394 4.349 3.960 -0.008 0.000 0.278 187 G C -1.082 173.982 174.900 0.274 0.000 1.389 187 G CA -0.286 44.848 45.100 0.057 0.000 1.050 187 G HN 0.539 nan 8.290 nan 0.000 0.522 188 W N -1.011 120.256 121.300 -0.055 0.000 3.319 188 W HA 0.427 5.082 4.660 -0.009 0.000 0.300 188 W C -1.983 174.510 176.519 -0.043 0.000 1.244 188 W CA -0.513 56.810 57.345 -0.037 0.000 1.193 188 W CB 1.739 31.105 29.460 -0.157 0.000 1.359 188 W HN 0.543 nan 8.180 nan 0.000 0.568 189 E N 3.654 123.330 120.200 -0.874 0.000 2.155 189 E HA 0.318 4.663 4.350 -0.008 0.000 0.264 189 E C -0.706 175.359 176.600 -0.892 0.000 0.886 189 E CA -0.349 55.665 56.400 -0.643 0.000 0.752 189 E CB 1.257 30.665 29.700 -0.488 0.000 1.133 189 E HN 0.219 nan 8.360 nan 0.000 0.414 190 K N 3.927 124.138 120.400 -0.315 0.000 2.524 190 K HA 0.150 4.465 4.320 -0.008 0.000 0.279 190 K C 0.411 176.944 176.600 -0.112 0.000 0.993 190 K CA 0.380 56.647 56.287 -0.035 0.000 1.030 190 K CB 0.160 32.696 32.500 0.061 0.000 0.891 190 K HN 0.585 nan 8.250 nan 0.000 0.488 191 I N -0.445 120.134 120.570 0.014 0.000 2.957 191 I HA 0.557 4.722 4.170 -0.008 0.000 0.310 191 I C -2.557 173.550 176.117 -0.017 0.000 1.063 191 I CA -3.198 58.081 61.300 -0.036 0.000 1.033 191 I CB 1.633 39.624 38.000 -0.015 0.000 1.230 191 I HN 0.307 nan 8.210 nan 0.000 0.447 192 P HA 0.209 nan 4.420 nan 0.000 0.272 192 P C -0.654 176.615 177.300 -0.052 0.000 1.230 192 P CA -0.276 62.807 63.100 -0.027 0.000 0.788 192 P CB 0.504 32.197 31.700 -0.011 0.000 0.949 193 A N 1.283 124.073 122.820 -0.050 0.000 2.462 193 A HA 0.181 4.496 4.320 -0.008 0.000 0.243 193 A C -0.929 176.654 177.584 -0.003 0.000 1.076 193 A CA -0.072 51.917 52.037 -0.079 0.000 0.773 193 A CB -0.394 18.572 19.000 -0.056 0.000 1.010 193 A HN 0.612 nan 8.150 nan 0.000 0.493 194 W N 2.491 123.624 121.300 -0.278 0.000 2.294 194 W HA 0.410 5.066 4.660 -0.008 0.000 0.314 194 W C -0.963 175.527 176.519 -0.048 0.000 1.044 194 W CA -1.020 56.261 57.345 -0.106 0.000 1.284 194 W CB 1.185 30.593 29.460 -0.087 0.000 1.231 194 W HN 0.661 nan 8.180 nan 0.000 0.419 195 D N 5.524 125.699 120.400 -0.376 0.000 2.994 195 D HA 0.045 4.680 4.640 -0.008 0.000 0.240 195 D C -0.135 175.561 176.300 -1.007 0.000 1.195 195 D CA 0.614 54.292 54.000 -0.536 0.000 0.957 195 D CB -0.283 40.251 40.800 -0.443 0.000 1.105 195 D HN 0.372 nan 8.370 nan 0.000 0.477 196 H N -0.686 118.028 119.070 -0.593 0.000 2.961 196 H HA 0.295 4.846 4.556 -0.008 0.000 0.371 196 H C -2.533 172.664 175.328 -0.219 0.000 1.190 196 H CA -1.737 53.930 56.048 -0.635 0.000 1.138 196 H CB 1.852 30.785 29.762 -1.382 0.000 1.816 196 H HN -0.163 nan 8.280 nan 0.000 0.551 197 P HA 0.182 nan 4.420 nan 0.000 0.264 197 P C -1.016 176.601 177.300 0.529 0.000 1.193 197 P CA 0.218 63.506 63.100 0.313 0.000 0.763 197 P CB 0.540 32.441 31.700 0.334 0.000 0.810 198 A N 3.501 126.578 122.820 0.429 0.000 2.422 198 A HA 0.632 4.947 4.320 -0.008 0.000 0.302 198 A C -1.522 175.984 177.584 -0.129 0.000 1.041 198 A CA -0.635 51.562 52.037 0.268 0.000 0.708 198 A CB 0.998 20.297 19.000 0.497 0.000 1.257 198 A HN 0.505 nan 8.150 nan 0.000 0.414 199 L N 2.062 122.882 121.223 -0.671 0.000 2.282 199 L HA 0.813 5.148 4.340 -0.008 0.000 0.288 199 L C -1.694 174.887 176.870 -0.482 0.000 1.033 199 L CA -0.291 54.201 54.840 -0.579 0.000 0.807 199 L CB 0.376 41.864 42.059 -0.952 0.000 1.209 199 L HN 0.505 nan 8.230 nan 0.000 0.423 200 F N 5.851 125.676 119.950 -0.208 0.000 2.444 200 F HA 0.527 5.049 4.527 -0.008 0.000 0.342 200 F C 0.048 175.793 175.800 -0.091 0.000 1.121 200 F CA -0.465 57.437 58.000 -0.162 0.000 0.997 200 F CB 1.466 40.387 39.000 -0.132 0.000 1.130 200 F HN 0.253 nan 8.300 nan 0.000 0.454 201 I N 5.745 126.325 120.570 0.017 0.000 2.460 201 I HA 0.299 4.464 4.170 -0.008 0.000 0.277 201 I C -2.606 173.536 176.117 0.042 0.000 1.057 201 I CA -1.890 59.420 61.300 0.017 0.000 1.179 201 I CB 0.886 38.842 38.000 -0.074 0.000 1.329 201 I HN 0.258 nan 8.210 nan 0.000 0.478 202 P HA 0.225 nan 4.420 nan 0.000 0.281 202 P C 0.135 177.480 177.300 0.074 0.000 1.249 202 P CA -0.298 62.857 63.100 0.091 0.000 0.810 202 P CB 0.979 32.746 31.700 0.112 0.000 1.008 203 G N 0.604 109.448 108.800 0.073 0.000 2.338 203 G HA2 0.381 4.336 3.960 -0.008 0.000 0.298 203 G HA3 0.381 4.336 3.960 -0.008 0.000 0.298 203 G C 1.239 176.187 174.900 0.079 0.000 1.140 203 G CA -0.405 44.735 45.100 0.065 0.000 0.860 203 G HN 0.579 nan 8.290 nan 0.000 0.470 204 G N 1.828 110.669 108.800 0.069 0.000 2.462 204 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.220 204 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.220 204 G C 1.030 175.968 174.900 0.064 0.000 1.121 204 G CA 0.396 45.534 45.100 0.064 0.000 0.758 204 G HN 0.548 nan 8.290 nan 0.000 0.559 205 N N -0.051 118.691 118.700 0.070 0.000 2.380 205 N HA 0.187 4.922 4.740 -0.008 0.000 0.255 205 N C -0.462 175.104 175.510 0.093 0.000 1.158 205 N CA 0.049 53.142 53.050 0.072 0.000 0.878 205 N CB 1.034 39.560 38.487 0.065 0.000 1.138 205 N HN 0.195 nan 8.380 nan 0.000 0.509 206 S N 0.876 116.643 115.700 0.112 0.000 2.542 206 S HA 0.531 4.996 4.470 -0.008 0.000 0.293 206 S C -2.180 172.519 174.600 0.164 0.000 1.089 206 S CA -1.312 56.982 58.200 0.156 0.000 0.961 206 S CB 1.960 65.275 63.200 0.192 0.000 1.062 206 S HN -0.017 nan 8.310 nan 0.000 0.483 207 P HA 0.161 nan 4.420 nan 0.000 0.261 207 P C 0.462 177.874 177.300 0.185 0.000 1.268 207 P CA 0.068 63.245 63.100 0.128 0.000 0.833 207 P CB -0.130 31.596 31.700 0.044 0.000 1.231 208 Y N 0.661 120.976 120.300 0.025 0.000 2.274 208 Y HA -0.091 4.454 4.550 -0.008 0.000 0.290 208 Y C 1.640 177.654 175.900 0.189 0.000 1.145 208 Y CA 0.952 59.046 58.100 -0.011 0.000 1.203 208 Y CB 0.053 38.450 38.460 -0.106 0.000 0.984 208 Y HN -0.234 nan 8.280 nan 0.000 0.533 209 V N -0.859 119.259 119.914 0.340 0.000 2.727 209 V HA 0.184 4.299 4.120 -0.008 0.000 0.336 209 V C 0.110 176.349 176.094 0.242 0.000 1.228 209 V CA -0.539 61.931 62.300 0.282 0.000 1.270 209 V CB -0.063 31.864 31.823 0.174 0.000 1.486 209 V HN -0.005 nan 8.190 nan 0.000 0.638 210 S N 0.786 116.666 115.700 0.300 0.000 2.608 210 S HA 0.153 4.618 4.470 -0.008 0.000 0.261 210 S C 1.431 176.021 174.600 -0.017 0.000 1.314 210 S CA -0.155 58.097 58.200 0.088 0.000 0.992 210 S CB 1.370 64.573 63.200 0.005 0.000 0.935 210 S HN 0.685 nan 8.310 nan 0.000 0.564 211 E N 1.449 121.608 120.200 -0.068 0.000 2.171 211 E HA -0.250 4.095 4.350 -0.008 0.000 0.197 211 E C 2.044 178.549 176.600 -0.158 0.000 0.997 211 E CA 1.894 58.242 56.400 -0.087 0.000 0.810 211 E CB -0.320 29.337 29.700 -0.071 0.000 0.738 211 E HN 0.721 nan 8.360 nan 0.000 0.467 212 Q N -1.292 118.321 119.800 -0.311 0.000 2.364 212 Q HA -0.181 4.154 4.340 -0.008 0.000 0.209 212 Q C 0.741 176.490 176.000 -0.418 0.000 0.977 212 Q CA 1.388 56.942 55.803 -0.415 0.000 0.885 212 Q CB -0.322 28.061 28.738 -0.591 0.000 0.941 212 Q HN 0.406 nan 8.270 nan 0.000 0.464 213 Y N -0.236 120.036 120.300 -0.046 0.000 2.467 213 Y HA 0.323 4.868 4.550 -0.008 0.000 0.250 213 Y C 2.006 177.846 175.900 -0.099 0.000 1.155 213 Y CA -0.765 57.285 58.100 -0.083 0.000 1.249 213 Y CB 0.060 38.458 38.460 -0.103 0.000 1.146 213 Y HN 0.044 nan 8.280 nan 0.000 0.524 214 R N 1.008 121.513 120.500 0.008 0.000 2.080 214 R HA -0.179 4.156 4.340 -0.008 0.000 0.236 214 R C 1.306 177.586 176.300 -0.034 0.000 1.137 214 R CA 2.331 58.411 56.100 -0.034 0.000 0.943 214 R CB -0.117 30.157 30.300 -0.044 0.000 0.846 214 R HN 0.234 nan 8.270 nan 0.000 0.431 215 D N 0.412 120.799 120.400 -0.021 0.000 2.104 215 D HA -0.161 4.475 4.640 -0.008 0.000 0.194 215 D C 1.527 177.825 176.300 -0.002 0.000 0.994 215 D CA 1.334 55.327 54.000 -0.013 0.000 0.830 215 D CB -0.426 40.368 40.800 -0.011 0.000 0.959 215 D HN 0.287 nan 8.370 nan 0.000 0.452 216 D N 0.523 120.929 120.400 0.010 0.000 2.144 216 D HA -0.101 4.535 4.640 -0.008 0.000 0.199 216 D C 2.233 178.535 176.300 0.004 0.000 0.984 216 D CA 0.177 54.187 54.000 0.017 0.000 0.834 216 D CB -0.340 40.475 40.800 0.025 0.000 0.955 216 D HN 0.197 nan 8.370 nan 0.000 0.465 217 L N 0.178 121.381 121.223 -0.035 0.000 2.027 217 L HA -0.109 4.226 4.340 -0.008 0.000 0.206 217 L C 2.175 179.045 176.870 -0.001 0.000 1.074 217 L CA 0.980 55.777 54.840 -0.071 0.000 0.745 217 L CB -0.097 41.819 42.059 -0.238 0.000 0.898 217 L HN 0.001 nan 8.230 nan 0.000 0.433 218 L N -0.338 120.868 121.223 -0.027 0.000 2.275 218 L HA -0.112 4.223 4.340 -0.008 0.000 0.215 218 L C 2.690 179.573 176.870 0.023 0.000 1.119 218 L CA 0.694 55.538 54.840 0.006 0.000 0.790 218 L CB -0.703 41.348 42.059 -0.014 0.000 0.919 218 L HN 0.342 nan 8.230 nan 0.000 0.443 219 A N -0.393 122.437 122.820 0.016 0.000 2.015 219 A HA -0.181 4.134 4.320 -0.008 0.000 0.219 219 A C 2.165 179.744 177.584 -0.007 0.000 1.163 219 A CA 1.304 53.346 52.037 0.009 0.000 0.646 219 A CB -0.143 18.867 19.000 0.016 0.000 0.806 219 A HN 0.503 nan 8.150 nan 0.000 0.448 220 Q N -2.613 117.184 119.800 -0.005 0.000 2.396 220 Q HA 0.254 4.590 4.340 -0.008 0.000 0.220 220 Q C -0.697 175.039 176.000 -0.440 0.000 0.900 220 Q CA 0.256 55.968 55.803 -0.152 0.000 0.925 220 Q CB 0.545 29.261 28.738 -0.037 0.000 1.065 220 Q HN 0.594 nan 8.270 nan 0.000 0.535 221 F N 1.405 121.437 119.950 0.136 0.000 2.622 221 F HA 0.286 4.808 4.527 -0.008 0.000 0.338 221 F C -1.876 173.990 175.800 0.111 0.000 1.334 221 F CA -2.139 55.990 58.000 0.215 0.000 1.179 221 F CB 1.498 40.692 39.000 0.322 0.000 1.471 221 F HN -0.067 nan 8.300 nan 0.000 0.576 222 P HA -0.180 nan 4.420 nan 0.000 0.222 222 P C 0.322 177.677 177.300 0.092 0.000 1.147 222 P CA 1.392 64.538 63.100 0.077 0.000 0.790 222 P CB 0.349 32.061 31.700 0.020 0.000 0.780 223 Q N -0.501 119.388 119.800 0.149 0.000 2.201 223 Q HA 0.404 4.739 4.340 -0.008 0.000 0.236 223 Q C 0.258 176.388 176.000 0.217 0.000 0.857 223 Q CA -0.584 55.303 55.803 0.140 0.000 1.025 223 Q CB 0.517 29.313 28.738 0.097 0.000 1.124 223 Q HN 0.118 nan 8.270 nan 0.000 0.473 224 A N 1.468 124.430 122.820 0.236 0.000 2.440 224 A HA 0.332 4.648 4.320 -0.008 0.000 0.251 224 A C -0.144 177.535 177.584 0.157 0.000 1.089 224 A CA 0.026 52.221 52.037 0.264 0.000 0.779 224 A CB 0.342 19.385 19.000 0.072 0.000 1.022 224 A HN 0.325 nan 8.150 nan 0.000 0.492 225 R N 1.152 121.764 120.500 0.186 0.000 2.437 225 R HA 0.580 4.915 4.340 -0.008 0.000 0.310 225 R C -0.501 175.882 176.300 0.138 0.000 0.955 225 R CA -0.296 55.877 56.100 0.121 0.000 0.851 225 R CB 2.134 32.500 30.300 0.110 0.000 1.161 225 R HN 0.800 nan 8.270 nan 0.000 0.446 226 A N 2.108 124.984 122.820 0.094 0.000 2.305 226 A HA 0.353 4.668 4.320 -0.008 0.000 0.322 226 A C -1.072 176.586 177.584 0.123 0.000 1.187 226 A CA -0.508 51.595 52.037 0.110 0.000 0.825 226 A CB 0.494 19.523 19.000 0.048 0.000 1.164 226 A HN 0.933 nan 8.150 nan 0.000 0.498 227 H N 2.044 121.139 119.070 0.042 0.000 2.854 227 H HA 0.466 5.017 4.556 -0.008 0.000 0.275 227 H C -1.240 174.106 175.328 0.029 0.000 1.198 227 H CA -0.544 55.522 56.048 0.029 0.000 1.489 227 H CB 0.790 30.564 29.762 0.020 0.000 1.519 227 H HN 0.440 nan 8.280 nan 0.000 0.503 228 V N 5.616 125.641 119.914 0.184 0.000 2.555 228 V HA 0.040 4.155 4.120 -0.008 0.000 0.286 228 V C 0.395 176.592 176.094 0.172 0.000 1.044 228 V CA -0.356 62.030 62.300 0.144 0.000 1.026 228 V CB 0.827 32.698 31.823 0.081 0.000 0.981 228 V HN 0.653 nan 8.190 nan 0.000 0.480 229 I N 4.619 125.265 120.570 0.126 0.000 2.291 229 I HA 0.364 4.530 4.170 -0.008 0.000 0.290 229 I C 0.838 176.997 176.117 0.070 0.000 1.050 229 I CA -0.330 61.030 61.300 0.100 0.000 1.245 229 I CB 0.631 38.664 38.000 0.055 0.000 1.405 229 I HN 0.720 nan 8.210 nan 0.000 0.478 230 A N 4.534 127.394 122.820 0.065 0.000 2.531 230 A HA 0.408 4.723 4.320 -0.008 0.000 0.236 230 A C 1.391 179.001 177.584 0.042 0.000 1.062 230 A CA 0.606 52.672 52.037 0.049 0.000 0.760 230 A CB -0.227 18.798 19.000 0.041 0.000 0.995 230 A HN 1.343 nan 8.150 nan 0.000 0.501 231 G N 0.102 108.926 108.800 0.040 0.000 2.249 231 G HA2 0.190 4.145 3.960 -0.008 0.000 0.273 231 G HA3 0.190 4.145 3.960 -0.008 0.000 0.273 231 G C 0.331 175.254 174.900 0.038 0.000 1.036 231 G CA 0.745 45.867 45.100 0.037 0.000 0.824 231 G HN 2.249 nan 8.290 nan 0.000 0.504 232 A N -0.967 121.879 122.820 0.044 0.000 2.365 232 A HA 0.969 5.284 4.320 -0.008 0.000 0.318 232 A C 0.788 178.409 177.584 0.061 0.000 1.091 232 A CA 0.523 52.586 52.037 0.043 0.000 0.763 232 A CB 1.496 20.514 19.000 0.030 0.000 1.248 232 A HN 1.546 nan 8.150 nan 0.000 0.442 233 G N -0.799 108.047 108.800 0.077 0.000 2.509 233 G HA2 0.343 4.298 3.960 -0.008 0.000 0.269 233 G HA3 0.343 4.298 3.960 -0.008 0.000 0.269 233 G C 0.741 175.707 174.900 0.111 0.000 1.416 233 G CA 0.358 45.531 45.100 0.122 0.000 1.052 233 G HN 0.968 nan 8.290 nan 0.000 0.542 234 H N -1.149 117.914 119.070 -0.010 0.000 2.352 234 H HA -0.039 4.512 4.556 -0.008 0.000 0.299 234 H C 0.754 175.906 175.328 -0.295 0.000 1.097 234 H CA 1.164 57.038 56.048 -0.290 0.000 1.311 234 H CB 0.030 29.409 29.762 -0.639 0.000 1.377 234 H HN 0.370 nan 8.280 nan 0.000 0.504 235 W N 1.817 122.988 121.300 -0.214 0.000 1.496 235 W HA 0.168 4.823 4.660 -0.008 0.000 0.422 235 W C 0.814 177.054 176.519 -0.465 0.000 0.638 235 W CA -0.171 56.868 57.345 -0.509 0.000 2.105 235 W CB -0.038 29.094 29.460 -0.547 0.000 1.639 235 W HN 0.080 nan 8.180 nan 0.000 0.304 236 V N 0.665 120.480 119.914 -0.165 0.000 2.317 236 V HA -0.388 3.727 4.120 -0.008 0.000 0.251 236 V C 2.714 178.755 176.094 -0.087 0.000 1.065 236 V CA 2.395 64.649 62.300 -0.076 0.000 1.049 236 V CB -0.977 30.827 31.823 -0.031 0.000 0.651 236 V HN 0.491 nan 8.190 nan 0.000 0.450 237 H N 0.882 119.847 119.070 -0.174 0.000 2.491 237 H HA 0.069 4.620 4.556 -0.009 0.000 0.290 237 H C 2.136 177.418 175.328 -0.076 0.000 1.050 237 H CA 1.602 57.573 56.048 -0.128 0.000 1.309 237 H CB -0.493 29.172 29.762 -0.162 0.000 1.392 237 H HN 0.442 nan 8.280 nan 0.000 0.554 238 A N 1.266 123.758 122.820 -0.547 0.000 1.975 238 A HA -0.054 4.261 4.320 -0.008 0.000 0.215 238 A C 2.214 179.709 177.584 -0.149 0.000 1.170 238 A CA 0.836 52.682 52.037 -0.319 0.000 0.656 238 A CB -0.050 18.731 19.000 -0.366 0.000 0.821 238 A HN 0.488 nan 8.150 nan 0.000 0.449 239 E N -0.434 119.694 120.200 -0.120 0.000 2.102 239 E HA 0.037 4.382 4.350 -0.008 0.000 0.190 239 E C 0.077 176.657 176.600 -0.034 0.000 0.971 239 E CA 0.640 57.007 56.400 -0.055 0.000 0.821 239 E CB 0.111 29.794 29.700 -0.028 0.000 0.777 239 E HN 0.346 nan 8.360 nan 0.000 0.460 240 K N 0.984 121.364 120.400 -0.033 0.000 3.029 240 K HA 0.162 4.477 4.320 -0.008 0.000 0.169 240 K C -2.277 174.315 176.600 -0.014 0.000 1.090 240 K CA -1.074 55.204 56.287 -0.015 0.000 0.883 240 K CB 1.750 34.248 32.500 -0.004 0.000 1.080 240 K HN -0.047 nan 8.250 nan 0.000 0.613 241 P HA -0.211 nan 4.420 nan 0.000 0.216 241 P C 0.320 177.615 177.300 -0.008 0.000 1.150 241 P CA 1.320 64.421 63.100 0.002 0.000 0.837 241 P CB 0.372 32.077 31.700 0.008 0.000 0.786 242 D N 0.360 120.755 120.400 -0.007 0.000 2.117 242 D HA -0.098 4.537 4.640 -0.008 0.000 0.198 242 D C 2.191 178.481 176.300 -0.016 0.000 0.982 242 D CA 1.554 55.549 54.000 -0.007 0.000 0.828 242 D CB -0.678 40.122 40.800 0.001 0.000 0.967 242 D HN 0.138 nan 8.370 nan 0.000 0.464 243 A N 0.956 123.766 122.820 -0.016 0.000 1.933 243 A HA -0.127 4.188 4.320 -0.008 0.000 0.218 243 A C 2.573 180.102 177.584 -0.092 0.000 1.175 243 A CA 1.135 53.157 52.037 -0.025 0.000 0.628 243 A CB -0.717 18.282 19.000 -0.000 0.000 0.814 243 A HN 0.138 nan 8.150 nan 0.000 0.444 244 V N -0.065 119.801 119.914 -0.080 0.000 2.358 244 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 244 V C 2.533 178.559 176.094 -0.113 0.000 1.047 244 V CA 1.847 64.079 62.300 -0.113 0.000 1.035 244 V CB -0.701 31.086 31.823 -0.059 0.000 0.658 244 V HN 0.565 nan 8.190 nan 0.000 0.452 245 L N -0.652 120.530 121.223 -0.068 0.000 2.083 245 L HA -0.150 4.185 4.340 -0.008 0.000 0.209 245 L C 2.799 179.640 176.870 -0.048 0.000 1.083 245 L CA 1.484 56.292 54.840 -0.052 0.000 0.752 245 L CB -0.525 41.516 42.059 -0.030 0.000 0.899 245 L HN 0.246 nan 8.230 nan 0.000 0.433 246 R N -0.237 120.232 120.500 -0.051 0.000 2.081 246 R HA -0.142 4.193 4.340 -0.008 0.000 0.235 246 R C 2.407 178.681 176.300 -0.043 0.000 1.131 246 R CA 1.366 57.452 56.100 -0.023 0.000 0.960 246 R CB -0.472 29.831 30.300 0.005 0.000 0.856 246 R HN 0.356 nan 8.270 nan 0.000 0.436 247 A N 1.340 124.042 122.820 -0.196 0.000 1.873 247 A HA -0.126 4.189 4.320 -0.008 0.000 0.215 247 A C 2.170 179.723 177.584 -0.052 0.000 1.186 247 A CA 1.102 52.968 52.037 -0.284 0.000 0.616 247 A CB -0.460 18.084 19.000 -0.761 0.000 0.823 247 A HN 0.155 nan 8.150 nan 0.000 0.442 248 I N -0.848 119.688 120.570 -0.057 0.000 2.127 248 I HA -0.297 3.869 4.170 -0.008 0.000 0.241 248 I C 2.810 178.974 176.117 0.079 0.000 1.075 248 I CA 1.595 62.910 61.300 0.025 0.000 1.334 248 I CB -0.354 37.626 38.000 -0.033 0.000 1.040 248 I HN 0.297 nan 8.210 nan 0.000 0.405 249 R N 0.074 120.593 120.500 0.032 0.000 2.120 249 R HA -0.163 4.172 4.340 -0.008 0.000 0.234 249 R C 2.423 178.762 176.300 0.065 0.000 1.123 249 R CA 1.014 57.138 56.100 0.039 0.000 0.975 249 R CB -0.364 29.950 30.300 0.024 0.000 0.866 249 R HN 0.353 nan 8.270 nan 0.000 0.446 250 R N 0.124 120.679 120.500 0.091 0.000 2.081 250 R HA -0.217 4.118 4.340 -0.008 0.000 0.235 250 R C 2.100 178.490 176.300 0.150 0.000 1.131 250 R CA 1.670 57.839 56.100 0.115 0.000 0.960 250 R CB -0.370 30.020 30.300 0.149 0.000 0.856 250 R HN 0.236 nan 8.270 nan 0.000 0.436 251 Y N 1.228 121.555 120.300 0.046 0.000 2.200 251 Y HA -0.109 4.436 4.550 -0.008 0.000 0.290 251 Y C 1.845 177.774 175.900 0.048 0.000 1.137 251 Y CA 1.480 59.611 58.100 0.052 0.000 1.163 251 Y CB -0.301 38.185 38.460 0.043 0.000 0.988 251 Y HN 0.027 nan 8.280 nan 0.000 0.518 252 L N 0.121 121.281 121.223 -0.105 0.000 2.093 252 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 252 L C 1.899 178.710 176.870 -0.099 0.000 1.085 252 L CA 1.750 56.484 54.840 -0.177 0.000 0.755 252 L CB -0.675 41.362 42.059 -0.036 0.000 0.904 252 L HN 0.310 nan 8.230 nan 0.000 0.435 253 N N -0.685 117.996 118.700 -0.032 0.000 2.381 253 N HA -0.096 4.639 4.740 -0.008 0.000 0.182 253 N C 0.376 175.873 175.510 -0.022 0.000 1.025 253 N CA 0.076 53.120 53.050 -0.010 0.000 0.888 253 N CB 0.055 38.552 38.487 0.015 0.000 0.965 253 N HN 0.329 nan 8.380 nan 0.000 0.438 254 D N 0.000 120.377 120.400 -0.039 0.000 6.856 254 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 254 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 254 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683