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 2auk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMAAAESS IQVKNKGSIK LSNVKSVVNS SGKLVITSRN TELKLIDEFG DATA SEQUENCE RTKESYKVPY GAVLAKGDGE QVAGGETVAN WDPHTMPVIT EVSGFVRFTD DATA SEQUENCE MIDGQTITRQ TDELTGLSSL VVLDSAERTA GGKDLRPALK IVDAQGNDVL DATA SEQUENCE IPGTDMPAQY FLPGKAIVQL EDGVQISSGD TLARIPQES 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.023 0.000 0.502 2 S N -1.912 113.781 115.700 -0.012 0.000 2.539 2 S HA 0.453 4.923 4.470 0.000 0.000 0.221 2 S C 1.706 176.301 174.600 -0.008 0.000 0.987 2 S CA 1.561 59.757 58.200 -0.007 0.000 0.929 2 S CB -0.444 62.760 63.200 0.007 0.000 0.832 2 S HN 1.770 nan 8.310 nan 0.000 0.492 3 H N 0.915 119.979 119.070 -0.010 0.000 2.529 3 H HA 0.537 5.093 4.556 0.000 0.000 0.277 3 H C 1.070 176.390 175.328 -0.013 0.000 0.999 3 H CA 0.803 56.846 56.048 -0.008 0.000 1.256 3 H CB -0.598 29.160 29.762 -0.008 0.000 1.402 3 H HN 0.793 nan 8.280 nan 0.000 0.566 4 M N -1.573 118.014 119.600 -0.022 0.000 2.359 4 M HA 0.721 5.202 4.480 0.000 0.000 0.322 4 M C 1.428 177.708 176.300 -0.033 0.000 1.166 4 M CA -0.116 55.167 55.300 -0.029 0.000 1.067 4 M CB 1.889 34.465 32.600 -0.040 0.000 1.523 4 M HN -0.011 nan 8.290 nan 0.000 0.467 5 A N 1.417 124.218 122.820 -0.030 0.000 2.067 5 A HA 0.248 4.568 4.320 0.000 0.000 0.217 5 A C 2.104 179.651 177.584 -0.062 0.000 1.156 5 A CA 1.284 53.305 52.037 -0.028 0.000 0.683 5 A CB -0.882 18.114 19.000 -0.007 0.000 0.808 5 A HN 1.035 nan 8.150 nan 0.000 0.455 6 A N -0.050 122.720 122.820 -0.084 0.000 2.014 6 A HA 0.276 4.596 4.320 0.000 0.000 0.218 6 A C 2.257 179.728 177.584 -0.188 0.000 1.163 6 A CA 1.381 53.334 52.037 -0.141 0.000 0.652 6 A CB -0.711 18.212 19.000 -0.127 0.000 0.808 6 A HN 0.995 nan 8.150 nan 0.000 0.449 7 A N -0.089 122.649 122.820 -0.136 0.000 2.225 7 A HA -0.123 4.197 4.320 0.000 0.000 0.215 7 A C 1.726 179.217 177.584 -0.155 0.000 1.164 7 A CA 1.439 53.392 52.037 -0.139 0.000 0.710 7 A CB -0.426 18.528 19.000 -0.076 0.000 0.780 7 A HN 0.682 nan 8.150 nan 0.000 0.473 8 E N -0.048 120.058 120.200 -0.157 0.000 2.158 8 E HA -0.057 4.293 4.350 0.000 0.000 0.191 8 E C 1.176 177.619 176.600 -0.262 0.000 0.982 8 E CA 1.045 57.371 56.400 -0.123 0.000 0.823 8 E CB 0.008 29.669 29.700 -0.065 0.000 0.766 8 E HN 0.666 nan 8.360 nan 0.000 0.468 9 S N 0.195 115.572 115.700 -0.540 0.000 2.525 9 S HA 0.292 4.762 4.470 0.000 0.000 0.242 9 S C -0.233 173.371 174.600 -1.661 0.000 1.164 9 S CA -0.462 57.004 58.200 -1.224 0.000 1.154 9 S CB 0.224 62.880 63.200 -0.906 0.000 0.875 9 S HN 0.103 nan 8.310 nan 0.000 0.482 10 S N 0.229 115.204 115.700 -1.208 0.000 2.595 10 S HA 0.625 5.095 4.470 0.000 0.000 0.270 10 S C -1.330 173.026 174.600 -0.407 0.000 1.145 10 S CA -1.087 56.650 58.200 -0.772 0.000 0.825 10 S CB 0.317 63.247 63.200 -0.450 0.000 1.107 10 S HN 0.329 nan 8.310 nan 0.000 0.461 11 I N 1.730 122.152 120.570 -0.246 0.000 2.428 11 I HA 0.363 4.533 4.170 0.000 0.000 0.279 11 I C -0.074 175.886 176.117 -0.262 0.000 1.040 11 I CA -0.210 60.902 61.300 -0.313 0.000 1.171 11 I CB 1.502 39.291 38.000 -0.353 0.000 1.312 11 I HN 0.737 nan 8.210 nan 0.000 0.470 12 Q N 6.519 126.186 119.800 -0.222 0.000 2.406 12 Q HA 0.282 4.622 4.340 0.000 0.000 0.242 12 Q C -0.573 175.365 176.000 -0.104 0.000 1.036 12 Q CA -0.430 55.294 55.803 -0.131 0.000 0.904 12 Q CB 1.520 30.204 28.738 -0.090 0.000 1.244 12 Q HN 0.557 nan 8.270 nan 0.000 0.478 13 V N 4.956 124.822 119.914 -0.080 0.000 2.814 13 V HA -0.126 3.994 4.120 0.000 0.000 0.307 13 V C 0.655 176.777 176.094 0.046 0.000 1.089 13 V CA 1.009 63.315 62.300 0.010 0.000 1.212 13 V CB 0.742 32.583 31.823 0.030 0.000 0.912 13 V HN 0.937 nan 8.190 nan 0.000 0.497 14 K N 3.566 124.027 120.400 0.101 0.000 2.067 14 K HA 0.104 4.424 4.320 0.000 0.000 0.203 14 K C 0.394 177.028 176.600 0.056 0.000 1.048 14 K CA 1.069 57.403 56.287 0.077 0.000 0.954 14 K CB 0.036 32.595 32.500 0.098 0.000 0.737 14 K HN 0.770 nan 8.250 nan 0.000 0.444 15 N N 0.307 119.045 118.700 0.062 0.000 2.525 15 N HA 0.146 4.886 4.740 0.000 0.000 0.288 15 N C -1.074 174.460 175.510 0.041 0.000 1.242 15 N CA -0.803 52.275 53.050 0.047 0.000 0.905 15 N CB 1.207 39.724 38.487 0.049 0.000 1.258 15 N HN -0.106 nan 8.380 nan 0.000 0.551 16 K N -0.226 120.193 120.400 0.031 0.000 2.168 16 K HA 0.604 4.924 4.320 0.000 0.000 0.258 16 K C 0.045 176.659 176.600 0.024 0.000 1.010 16 K CA -0.097 56.203 56.287 0.022 0.000 0.929 16 K CB 0.230 32.737 32.500 0.013 0.000 0.998 16 K HN 0.718 nan 8.250 nan 0.000 0.479 17 G N 0.357 109.167 108.800 0.017 0.000 2.398 17 G HA2 0.088 4.048 3.960 0.000 0.000 0.251 17 G HA3 0.088 4.048 3.960 0.000 0.000 0.251 17 G C -1.551 173.356 174.900 0.013 0.000 1.277 17 G CA -0.251 44.858 45.100 0.015 0.000 0.927 17 G HN 0.753 nan 8.290 nan 0.000 0.477 18 S N -0.499 115.212 115.700 0.018 0.000 2.542 18 S HA 0.751 5.221 4.470 0.000 0.000 0.293 18 S C -0.392 174.226 174.600 0.030 0.000 1.089 18 S CA -0.881 57.329 58.200 0.017 0.000 0.961 18 S CB 1.869 65.073 63.200 0.007 0.000 1.062 18 S HN 0.778 nan 8.310 nan 0.000 0.483 19 I N 2.459 123.046 120.570 0.029 0.000 2.441 19 I HA 0.425 4.595 4.170 0.000 0.000 0.287 19 I C 0.323 176.461 176.117 0.035 0.000 1.049 19 I CA -0.026 61.297 61.300 0.040 0.000 1.381 19 I CB 0.652 38.673 38.000 0.034 0.000 1.409 19 I HN 0.673 nan 8.210 nan 0.000 0.523 20 K N 7.781 128.207 120.400 0.043 0.000 2.502 20 K HA 0.515 4.836 4.320 0.000 0.000 0.254 20 K C -1.302 175.321 176.600 0.038 0.000 0.947 20 K CA -0.550 55.758 56.287 0.034 0.000 0.834 20 K CB 1.115 33.634 32.500 0.032 0.000 1.112 20 K HN 0.498 nan 8.250 nan 0.000 0.427 21 L N 2.643 123.883 121.223 0.029 0.000 2.317 21 L HA 0.500 4.840 4.340 0.000 0.000 0.281 21 L C 0.166 177.048 176.870 0.020 0.000 1.024 21 L CA -0.737 54.119 54.840 0.027 0.000 0.810 21 L CB 1.883 43.955 42.059 0.021 0.000 1.240 21 L HN 0.638 nan 8.230 nan 0.000 0.427 22 S N 1.005 116.716 115.700 0.019 0.000 2.526 22 S HA 0.472 4.942 4.470 0.000 0.000 0.293 22 S C -0.233 174.374 174.600 0.012 0.000 1.092 22 S CA -0.904 57.305 58.200 0.014 0.000 0.980 22 S CB 1.713 64.921 63.200 0.014 0.000 1.048 22 S HN 0.698 nan 8.310 nan 0.000 0.483 23 N N -0.639 118.067 118.700 0.011 0.000 2.740 23 N HA -0.137 4.603 4.740 0.000 0.000 0.248 23 N C -0.647 174.870 175.510 0.012 0.000 1.062 23 N CA 0.747 53.803 53.050 0.011 0.000 0.704 23 N CB -1.392 37.101 38.487 0.009 0.000 0.968 23 N HN 0.745 nan 8.380 nan 0.000 0.547 24 V N -0.182 119.738 119.914 0.010 0.000 2.472 24 V HA 0.472 4.592 4.120 0.000 0.000 0.290 24 V C -0.007 176.092 176.094 0.009 0.000 1.037 24 V CA -0.387 61.918 62.300 0.008 0.000 0.908 24 V CB 1.554 33.380 31.823 0.005 0.000 0.985 24 V HN 0.134 nan 8.190 nan 0.000 0.454 25 K N 4.618 125.023 120.400 0.009 0.000 2.471 25 K HA 0.679 4.999 4.320 0.000 0.000 0.252 25 K C -1.023 175.573 176.600 -0.006 0.000 0.938 25 K CA -0.421 55.872 56.287 0.011 0.000 0.796 25 K CB 2.121 34.639 32.500 0.029 0.000 1.161 25 K HN 0.881 nan 8.250 nan 0.000 0.425 26 S N 0.203 115.896 115.700 -0.012 0.000 2.651 26 S HA 0.755 5.225 4.470 0.000 0.000 0.279 26 S C -1.226 173.359 174.600 -0.025 0.000 1.148 26 S CA -0.841 57.341 58.200 -0.029 0.000 0.837 26 S CB 2.087 65.271 63.200 -0.027 0.000 1.138 26 S HN 0.373 nan 8.310 nan 0.000 0.478 27 V N 0.409 120.301 119.914 -0.038 0.000 3.048 27 V HA 0.663 4.783 4.120 0.000 0.000 0.303 27 V C -1.674 174.397 176.094 -0.039 0.000 1.214 27 V CA -0.650 61.631 62.300 -0.032 0.000 0.984 27 V CB 1.978 33.782 31.823 -0.031 0.000 1.054 27 V HN 1.017 nan 8.190 nan 0.000 0.430 28 V N 6.429 126.324 119.914 -0.032 0.000 2.406 28 V HA 0.443 4.563 4.120 0.000 0.000 0.272 28 V C 0.309 176.381 176.094 -0.038 0.000 1.043 28 V CA -0.387 61.894 62.300 -0.033 0.000 0.915 28 V CB 1.110 32.918 31.823 -0.025 0.000 0.988 28 V HN 1.072 nan 8.190 nan 0.000 0.466 29 N N 3.246 121.920 118.700 -0.043 0.000 2.448 29 N HA 0.163 4.903 4.740 0.000 0.000 0.274 29 N C 1.053 176.536 175.510 -0.045 0.000 1.239 29 N CA -0.255 52.766 53.050 -0.049 0.000 0.982 29 N CB 0.476 38.930 38.487 -0.055 0.000 1.199 29 N HN 0.456 nan 8.380 nan 0.000 0.576 30 S N -1.743 113.927 115.700 -0.050 0.000 2.595 30 S HA -0.059 4.411 4.470 0.000 0.000 0.235 30 S C 0.859 175.435 174.600 -0.039 0.000 0.974 30 S CA 0.335 58.507 58.200 -0.048 0.000 0.942 30 S CB -0.573 62.591 63.200 -0.060 0.000 0.766 30 S HN 0.530 nan 8.310 nan 0.000 0.536 31 S N 0.567 116.245 115.700 -0.036 0.000 2.556 31 S HA 0.454 4.924 4.470 0.000 0.000 0.216 31 S C 1.350 175.934 174.600 -0.027 0.000 0.970 31 S CA 0.213 58.395 58.200 -0.030 0.000 0.912 31 S CB 0.098 63.281 63.200 -0.028 0.000 0.790 31 S HN 0.907 nan 8.310 nan 0.000 0.504 32 G N 2.241 111.024 108.800 -0.028 0.000 2.176 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 32 G C -0.259 174.626 174.900 -0.024 0.000 1.024 32 G CA -0.068 45.017 45.100 -0.025 0.000 0.755 32 G HN 0.303 nan 8.290 nan 0.000 0.507 33 K N -0.350 120.033 120.400 -0.028 0.000 2.159 33 K HA 0.566 4.886 4.320 0.000 0.000 0.266 33 K C -0.080 176.501 176.600 -0.032 0.000 0.975 33 K CA -1.268 55.002 56.287 -0.028 0.000 0.865 33 K CB 2.110 34.593 32.500 -0.029 0.000 1.087 33 K HN 0.213 nan 8.250 nan 0.000 0.446 34 L N 3.692 124.899 121.223 -0.028 0.000 2.295 34 L HA 0.169 4.509 4.340 0.000 0.000 0.288 34 L C -0.892 175.953 176.870 -0.042 0.000 1.079 34 L CA -0.294 54.528 54.840 -0.031 0.000 0.830 34 L CB 0.605 42.651 42.059 -0.022 0.000 1.200 34 L HN 0.259 nan 8.230 nan 0.000 0.438 35 V N 6.759 126.636 119.914 -0.061 0.000 2.427 35 V HA 0.345 4.465 4.120 0.000 0.000 0.286 35 V C 0.546 176.569 176.094 -0.118 0.000 1.034 35 V CA -0.643 61.600 62.300 -0.096 0.000 0.893 35 V CB 1.578 33.327 31.823 -0.123 0.000 0.982 35 V HN 0.548 nan 8.190 nan 0.000 0.452 36 I N 4.668 125.150 120.570 -0.145 0.000 2.379 36 I HA 0.125 4.295 4.170 0.000 0.000 0.290 36 I C 1.242 177.207 176.117 -0.254 0.000 1.063 36 I CA 0.200 61.413 61.300 -0.145 0.000 1.351 36 I CB 1.371 39.300 38.000 -0.119 0.000 1.410 36 I HN 0.842 nan 8.210 nan 0.000 0.505 37 T N 0.266 114.735 114.554 -0.142 0.000 3.134 37 T HA 0.163 4.513 4.350 0.000 0.000 0.260 37 T C 0.468 175.277 174.700 0.182 0.000 1.027 37 T CA -0.505 61.544 62.100 -0.084 0.000 0.913 37 T CB -0.168 68.698 68.868 -0.004 0.000 1.046 37 T HN 0.549 nan 8.240 nan 0.000 0.553 38 S N 0.476 116.257 115.700 0.136 0.000 2.621 38 S HA 0.600 5.070 4.470 0.000 0.000 0.302 38 S C 0.754 175.466 174.600 0.187 0.000 1.093 38 S CA -1.209 57.083 58.200 0.153 0.000 1.017 38 S CB 2.034 65.272 63.200 0.064 0.000 1.077 38 S HN 0.116 nan 8.310 nan 0.000 0.517 39 R N 0.748 121.312 120.500 0.108 0.000 2.290 39 R HA 0.223 4.563 4.340 0.000 0.000 0.197 39 R C -0.119 176.188 176.300 0.011 0.000 0.913 39 R CA 0.150 56.282 56.100 0.053 0.000 1.040 39 R CB -0.381 29.905 30.300 -0.023 0.000 0.992 39 R HN 0.617 nan 8.270 nan 0.000 0.500 40 N N 1.228 119.935 118.700 0.011 0.000 2.328 40 N HA 0.059 4.799 4.740 0.000 0.000 0.247 40 N C -0.547 174.962 175.510 -0.002 0.000 1.165 40 N CA 0.088 53.137 53.050 -0.001 0.000 0.873 40 N CB 1.194 39.681 38.487 0.000 0.000 1.125 40 N HN -0.068 nan 8.380 nan 0.000 0.513 41 T N 2.095 116.645 114.554 -0.005 0.000 2.851 41 T HA 0.103 4.453 4.350 0.000 0.000 0.298 41 T C 0.477 175.175 174.700 -0.004 0.000 0.977 41 T CA -0.003 62.093 62.100 -0.005 0.000 1.126 41 T CB 0.705 69.565 68.868 -0.013 0.000 0.916 41 T HN 0.291 nan 8.240 nan 0.000 0.529 42 E N 2.709 122.917 120.200 0.014 0.000 2.210 42 E HA 0.554 4.904 4.350 0.000 0.000 0.266 42 E C -1.264 175.370 176.600 0.056 0.000 0.883 42 E CA -1.178 55.242 56.400 0.034 0.000 0.761 42 E CB 1.498 31.213 29.700 0.025 0.000 1.156 42 E HN 0.238 nan 8.360 nan 0.000 0.412 43 L N 2.546 123.832 121.223 0.105 0.000 2.287 43 L HA 0.491 4.831 4.340 0.000 0.000 0.287 43 L C -1.111 175.868 176.870 0.182 0.000 1.022 43 L CA -0.727 54.194 54.840 0.135 0.000 0.814 43 L CB 0.705 42.855 42.059 0.152 0.000 1.217 43 L HN 0.617 nan 8.230 nan 0.000 0.420 44 K N 4.546 125.019 120.400 0.121 0.000 2.267 44 K HA 0.582 4.902 4.320 0.000 0.000 0.246 44 K C -1.415 175.249 176.600 0.108 0.000 0.954 44 K CA -1.020 55.326 56.287 0.099 0.000 0.824 44 K CB 2.659 35.186 32.500 0.045 0.000 1.167 44 K HN 0.482 nan 8.250 nan 0.000 0.431 45 L N 3.416 124.703 121.223 0.106 0.000 2.280 45 L HA 0.402 4.742 4.340 0.000 0.000 0.287 45 L C -1.228 175.679 176.870 0.062 0.000 1.023 45 L CA -0.457 54.441 54.840 0.096 0.000 0.819 45 L CB 0.742 42.876 42.059 0.124 0.000 1.212 45 L HN 0.457 nan 8.230 nan 0.000 0.420 46 I N 4.422 125.023 120.570 0.052 0.000 2.354 46 I HA 0.288 4.458 4.170 0.000 0.000 0.292 46 I C 0.053 176.197 176.117 0.045 0.000 0.989 46 I CA -0.622 60.706 61.300 0.046 0.000 1.188 46 I CB 1.116 39.139 38.000 0.038 0.000 1.342 46 I HN 0.660 nan 8.210 nan 0.000 0.457 47 D N 5.099 125.537 120.400 0.063 0.000 2.380 47 D HA 0.024 4.665 4.640 0.000 0.000 0.254 47 D C 0.734 177.049 176.300 0.025 0.000 1.288 47 D CA -0.152 53.888 54.000 0.066 0.000 1.008 47 D CB 0.572 41.449 40.800 0.129 0.000 1.099 47 D HN 0.421 nan 8.370 nan 0.000 0.537 48 E N -1.123 119.048 120.200 -0.048 0.000 2.333 48 E HA -0.064 4.286 4.350 0.000 0.000 0.198 48 E C 0.975 177.368 176.600 -0.346 0.000 1.007 48 E CA 0.917 57.175 56.400 -0.236 0.000 0.845 48 E CB -0.585 28.871 29.700 -0.406 0.000 0.766 48 E HN 0.481 nan 8.360 nan 0.000 0.507 49 F N -0.429 119.525 119.950 0.006 0.000 2.727 49 F HA 0.352 4.879 4.527 0.000 0.000 0.302 49 F C 1.543 177.346 175.800 0.005 0.000 1.097 49 F CA 0.209 58.212 58.000 0.005 0.000 1.330 49 F CB 0.663 39.665 39.000 0.004 0.000 1.084 49 F HN 0.139 nan 8.300 nan 0.000 0.578 50 G N 1.051 109.926 108.800 0.125 0.000 2.143 50 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 50 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 50 G C 0.307 175.258 174.900 0.085 0.000 0.981 50 G CA -0.518 44.632 45.100 0.084 0.000 0.665 50 G HN 0.330 nan 8.290 nan 0.000 0.528 51 R N 0.532 121.098 120.500 0.111 0.000 2.349 51 R HA 0.511 4.851 4.340 0.000 0.000 0.299 51 R C 0.015 176.349 176.300 0.057 0.000 1.027 51 R CA -0.239 55.908 56.100 0.078 0.000 0.958 51 R CB 0.844 31.193 30.300 0.082 0.000 1.047 51 R HN 0.141 nan 8.270 nan 0.000 0.468 52 T N 2.989 117.563 114.554 0.034 0.000 2.814 52 T HA 0.110 4.460 4.350 0.000 0.000 0.297 52 T C 0.944 175.652 174.700 0.014 0.000 0.956 52 T CA -0.048 62.065 62.100 0.021 0.000 1.123 52 T CB 1.012 69.883 68.868 0.006 0.000 0.902 52 T HN 0.452 nan 8.240 nan 0.000 0.528 53 K N 1.382 121.792 120.400 0.016 0.000 2.435 53 K HA 0.184 4.504 4.320 0.000 0.000 0.199 53 K C 0.271 176.859 176.600 -0.020 0.000 1.153 53 K CA 0.343 56.636 56.287 0.010 0.000 0.974 53 K CB 0.796 33.317 32.500 0.034 0.000 0.997 53 K HN 0.603 nan 8.250 nan 0.000 0.547 54 E N -0.058 120.122 120.200 -0.034 0.000 2.356 54 E HA 0.301 4.651 4.350 0.000 0.000 0.275 54 E C -1.561 174.907 176.600 -0.219 0.000 0.904 54 E CA -0.554 55.760 56.400 -0.144 0.000 0.757 54 E CB 2.531 32.234 29.700 0.006 0.000 1.232 54 E HN -0.178 nan 8.360 nan 0.000 0.442 55 S N 1.722 117.123 115.700 -0.498 0.000 2.575 55 S HA 0.614 5.084 4.470 0.000 0.000 0.278 55 S C -1.957 172.309 174.600 -0.557 0.000 1.139 55 S CA -0.463 57.533 58.200 -0.339 0.000 0.954 55 S CB 0.452 63.550 63.200 -0.169 0.000 1.054 55 S HN 0.448 nan 8.310 nan 0.000 0.483 56 Y N 1.771 122.093 120.300 0.035 0.000 2.553 56 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 56 Y C 0.031 175.945 175.900 0.022 0.000 1.019 56 Y CA -1.193 56.935 58.100 0.047 0.000 1.032 56 Y CB 1.213 39.721 38.460 0.081 0.000 1.284 56 Y HN 0.313 nan 8.280 nan 0.000 0.466 57 K N 2.019 122.523 120.400 0.174 0.000 2.201 57 K HA 0.539 4.859 4.320 0.000 0.000 0.278 57 K C -1.060 175.522 176.600 -0.030 0.000 1.027 57 K CA -0.511 55.805 56.287 0.048 0.000 0.909 57 K CB 1.721 34.230 32.500 0.015 0.000 1.062 57 K HN 0.456 nan 8.250 nan 0.000 0.465 58 V N 5.529 125.383 119.914 -0.100 0.000 2.417 58 V HA 0.272 4.392 4.120 0.000 0.000 0.291 58 V C -2.188 173.697 176.094 -0.349 0.000 1.024 58 V CA -2.163 59.982 62.300 -0.258 0.000 0.861 58 V CB 1.498 33.252 31.823 -0.115 0.000 0.985 58 V HN 0.596 nan 8.190 nan 0.000 0.436 59 P HA 0.149 nan 4.420 nan 0.000 0.274 59 P C -0.718 176.424 177.300 -0.263 0.000 1.231 59 P CA -0.351 62.451 63.100 -0.496 0.000 0.790 59 P CB 0.308 31.486 31.700 -0.871 0.000 0.951 60 Y N 1.899 122.068 120.300 -0.220 0.000 2.717 60 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 60 Y C 1.638 177.469 175.900 -0.114 0.000 1.217 60 Y CA 1.999 60.021 58.100 -0.130 0.000 1.506 60 Y CB -0.336 38.071 38.460 -0.088 0.000 1.268 60 Y HN 0.800 nan 8.280 nan 0.000 0.561 61 G N 2.963 111.379 108.800 -0.640 0.000 2.199 61 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 61 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 61 G C 0.300 175.092 174.900 -0.179 0.000 0.982 61 G CA -0.006 44.829 45.100 -0.441 0.000 0.632 61 G HN 1.337 nan 8.290 nan 0.000 0.529 62 A N -0.136 122.603 122.820 -0.135 0.000 2.445 62 A HA 0.612 4.932 4.320 0.000 0.000 0.242 62 A C 0.673 178.259 177.584 0.004 0.000 1.075 62 A CA 0.599 52.649 52.037 0.020 0.000 0.777 62 A CB 0.767 19.779 19.000 0.020 0.000 1.013 62 A HN 1.166 nan 8.150 nan 0.000 0.493 63 V N 3.029 122.977 119.914 0.056 0.000 2.465 63 V HA 0.264 4.385 4.120 0.000 0.000 0.279 63 V C 0.159 176.272 176.094 0.031 0.000 1.045 63 V CA -0.164 62.147 62.300 0.018 0.000 0.938 63 V CB 1.087 32.918 31.823 0.013 0.000 0.986 63 V HN 0.683 nan 8.190 nan 0.000 0.467 64 L N 3.991 125.218 121.223 0.007 0.000 2.282 64 L HA 0.454 4.794 4.340 0.000 0.000 0.288 64 L C 1.340 178.211 176.870 0.001 0.000 1.033 64 L CA -0.310 54.536 54.840 0.010 0.000 0.807 64 L CB 1.611 43.671 42.059 0.002 0.000 1.209 64 L HN 0.799 nan 8.230 nan 0.000 0.423 65 A N 4.075 126.896 122.820 0.001 0.000 1.968 65 A HA 0.019 4.339 4.320 0.000 0.000 0.217 65 A C 0.735 178.316 177.584 -0.006 0.000 1.169 65 A CA 1.165 53.198 52.037 -0.007 0.000 0.638 65 A CB 0.054 19.047 19.000 -0.012 0.000 0.812 65 A HN 0.695 nan 8.150 nan 0.000 0.446 66 K N -1.715 118.683 120.400 -0.002 0.000 2.508 66 K HA 0.501 4.821 4.320 0.000 0.000 0.260 66 K C 0.051 176.652 176.600 0.001 0.000 0.949 66 K CA -0.354 55.932 56.287 -0.002 0.000 0.834 66 K CB 1.910 34.409 32.500 -0.001 0.000 1.365 66 K HN 0.181 nan 8.250 nan 0.000 0.437 67 G N 0.245 109.045 108.800 -0.000 0.000 2.621 67 G HA2 0.046 4.006 3.960 0.000 0.000 0.271 67 G HA3 0.046 4.006 3.960 0.000 0.000 0.271 67 G C -0.655 174.248 174.900 0.005 0.000 1.236 67 G CA -0.150 44.951 45.100 0.001 0.000 0.958 67 G HN 0.683 nan 8.290 nan 0.000 0.512 68 D N -1.382 119.021 120.400 0.006 0.000 2.488 68 D HA 0.370 5.010 4.640 0.000 0.000 0.238 68 D C 1.461 177.766 176.300 0.009 0.000 1.138 68 D CA 1.856 55.862 54.000 0.010 0.000 0.873 68 D CB 0.355 41.161 40.800 0.010 0.000 1.183 68 D HN 0.954 nan 8.370 nan 0.000 0.458 69 G N 2.846 111.653 108.800 0.012 0.000 2.225 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 69 G C 0.271 175.175 174.900 0.006 0.000 0.988 69 G CA 0.224 45.329 45.100 0.008 0.000 0.625 69 G HN 0.613 nan 8.290 nan 0.000 0.527 70 E N 0.726 120.930 120.200 0.006 0.000 2.415 70 E HA 0.320 4.670 4.350 0.000 0.000 0.262 70 E C 0.602 177.205 176.600 0.004 0.000 1.038 70 E CA 0.013 56.414 56.400 0.003 0.000 0.921 70 E CB 0.501 30.202 29.700 0.002 0.000 0.950 70 E HN 0.421 nan 8.360 nan 0.000 0.438 71 Q N 1.801 121.601 119.800 -0.001 0.000 2.354 71 Q HA 0.311 4.651 4.340 0.000 0.000 0.244 71 Q C -1.036 174.964 176.000 0.001 0.000 0.969 71 Q CA -0.403 55.399 55.803 -0.001 0.000 0.885 71 Q CB 1.163 29.896 28.738 -0.007 0.000 1.241 71 Q HN 0.350 nan 8.270 nan 0.000 0.461 72 V N -0.622 119.294 119.914 0.004 0.000 3.178 72 V HA 0.995 5.115 4.120 0.000 0.000 0.302 72 V C -0.999 175.099 176.094 0.005 0.000 1.262 72 V CA -0.727 61.575 62.300 0.004 0.000 1.030 72 V CB 1.281 33.110 31.823 0.009 0.000 1.074 72 V HN 0.938 nan 8.190 nan 0.000 0.438 73 A N 1.035 123.857 122.820 0.003 0.000 2.281 73 A HA 0.955 5.275 4.320 0.000 0.000 0.329 73 A C 0.599 178.188 177.584 0.008 0.000 1.122 73 A CA -0.190 51.850 52.037 0.004 0.000 0.850 73 A CB 0.964 19.964 19.000 -0.000 0.000 1.207 73 A HN 2.205 nan 8.150 nan 0.000 0.495 74 G N -1.267 107.539 108.800 0.011 0.000 2.554 74 G HA2 0.487 4.447 3.960 0.000 0.000 0.238 74 G HA3 0.487 4.447 3.960 0.000 0.000 0.238 74 G C 1.202 176.106 174.900 0.006 0.000 1.259 74 G CA 0.451 45.561 45.100 0.015 0.000 0.843 74 G HN 2.287 nan 8.290 nan 0.000 0.582 75 G N 0.080 108.883 108.800 0.004 0.000 2.304 75 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 75 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 75 G C 0.561 175.450 174.900 -0.019 0.000 1.014 75 G CA 0.817 45.913 45.100 -0.007 0.000 0.619 75 G HN 1.008 nan 8.290 nan 0.000 0.525 76 E N 1.473 121.663 120.200 -0.016 0.000 2.384 76 E HA 0.423 4.773 4.350 0.000 0.000 0.266 76 E C -0.120 176.456 176.600 -0.039 0.000 1.012 76 E CA 0.274 56.659 56.400 -0.023 0.000 0.901 76 E CB 0.287 29.978 29.700 -0.015 0.000 0.967 76 E HN 0.169 nan 8.360 nan 0.000 0.435 77 T N 4.058 118.583 114.554 -0.048 0.000 2.743 77 T HA 0.176 4.526 4.350 0.000 0.000 0.293 77 T C 0.864 175.533 174.700 -0.052 0.000 0.945 77 T CA -0.450 61.610 62.100 -0.067 0.000 1.030 77 T CB 1.172 69.995 68.868 -0.076 0.000 0.912 77 T HN 0.486 nan 8.240 nan 0.000 0.483 78 V N 0.201 120.081 119.914 -0.055 0.000 3.645 78 V HA 0.762 4.882 4.120 0.000 0.000 0.275 78 V C 0.511 176.602 176.094 -0.005 0.000 1.356 78 V CA 0.062 62.346 62.300 -0.027 0.000 1.051 78 V CB -0.422 31.390 31.823 -0.019 0.000 0.828 78 V HN 0.886 nan 8.190 nan 0.000 0.441 79 A N 0.496 123.316 122.820 -0.000 0.000 2.520 79 A HA 0.745 5.065 4.320 0.000 0.000 0.298 79 A C -1.091 176.530 177.584 0.062 0.000 1.051 79 A CA -0.520 51.566 52.037 0.081 0.000 0.690 79 A CB 1.609 20.713 19.000 0.174 0.000 1.281 79 A HN 0.408 nan 8.150 nan 0.000 0.402 80 N N 0.336 119.104 118.700 0.114 0.000 2.329 80 N HA 0.747 5.487 4.740 0.000 0.000 0.282 80 N C -1.572 174.055 175.510 0.195 0.000 1.198 80 N CA -0.515 52.529 53.050 -0.010 0.000 0.790 80 N CB 2.065 40.518 38.487 -0.058 0.000 1.579 80 N HN 0.925 nan 8.380 nan 0.000 0.475 81 W N 1.565 122.824 121.300 -0.067 0.000 3.057 81 W HA 0.362 5.022 4.660 0.000 0.000 0.328 81 W C -2.173 174.299 176.519 -0.078 0.000 1.232 81 W CA -0.696 56.609 57.345 -0.065 0.000 1.187 81 W CB 0.124 29.551 29.460 -0.056 0.000 1.417 81 W HN 0.199 nan 8.180 nan 0.000 0.569 82 D N 3.268 123.800 120.400 0.221 0.000 2.317 82 D HA 0.268 4.908 4.640 0.000 0.000 0.252 82 D C -1.099 175.307 176.300 0.176 0.000 1.174 82 D CA -2.037 52.008 54.000 0.075 0.000 0.866 82 D CB 1.876 42.723 40.800 0.078 0.000 1.127 82 D HN 0.280 nan 8.370 nan 0.000 0.467 83 P HA -0.016 nan 4.420 nan 0.000 0.239 83 P C 0.475 177.740 177.300 -0.059 0.000 1.188 83 P CA 0.507 63.589 63.100 -0.030 0.000 0.794 83 P CB 0.451 31.999 31.700 -0.254 0.000 0.937 84 H N -1.250 117.880 119.070 0.101 0.000 2.551 84 H HA 0.345 4.901 4.556 0.000 0.000 0.271 84 H C 0.356 175.727 175.328 0.071 0.000 0.984 84 H CA 0.380 56.471 56.048 0.073 0.000 1.164 84 H CB 0.229 30.019 29.762 0.045 0.000 1.437 84 H HN 0.069 nan 8.280 nan 0.000 0.550 85 T N 0.721 115.366 114.554 0.153 0.000 2.883 85 T HA 0.494 4.844 4.350 0.000 0.000 0.296 85 T C -0.756 174.009 174.700 0.108 0.000 1.117 85 T CA -0.667 61.505 62.100 0.120 0.000 1.006 85 T CB 2.602 71.531 68.868 0.103 0.000 1.191 85 T HN 0.102 nan 8.240 nan 0.000 0.508 86 M N 3.934 123.589 119.600 0.092 0.000 2.259 86 M HA 0.525 5.005 4.480 0.000 0.000 0.304 86 M C -2.716 173.644 176.300 0.100 0.000 1.019 86 M CA -2.023 53.333 55.300 0.094 0.000 0.922 86 M CB 2.336 34.977 32.600 0.069 0.000 1.600 86 M HN 0.226 nan 8.290 nan 0.000 0.433 87 P HA 0.296 nan 4.420 nan 0.000 0.290 87 P C -1.361 176.037 177.300 0.163 0.000 1.275 87 P CA -0.471 62.699 63.100 0.117 0.000 0.841 87 P CB 1.662 33.405 31.700 0.071 0.000 1.042 88 V N 4.775 124.738 119.914 0.082 0.000 2.328 88 V HA 0.330 4.450 4.120 0.000 0.000 0.278 88 V C 0.509 176.574 176.094 -0.048 0.000 1.021 88 V CA -0.414 61.916 62.300 0.050 0.000 0.838 88 V CB 0.567 32.403 31.823 0.022 0.000 0.999 88 V HN 0.390 nan 8.190 nan 0.000 0.447 89 I N 3.329 123.879 120.570 -0.035 0.000 2.412 89 I HA 0.354 4.524 4.170 0.000 0.000 0.296 89 I C 0.621 176.539 176.117 -0.331 0.000 0.987 89 I CA -0.349 60.868 61.300 -0.138 0.000 1.180 89 I CB 2.047 40.003 38.000 -0.073 0.000 1.340 89 I HN 0.502 nan 8.210 nan 0.000 0.455 90 T N 3.166 117.490 114.554 -0.383 0.000 2.884 90 T HA 0.042 4.392 4.350 0.000 0.000 0.298 90 T C 0.904 175.547 174.700 -0.095 0.000 0.998 90 T CA -0.071 61.765 62.100 -0.440 0.000 1.124 90 T CB 0.754 69.480 68.868 -0.238 0.000 0.931 90 T HN 0.833 nan 8.240 nan 0.000 0.531 91 E N 3.015 123.280 120.200 0.108 0.000 2.385 91 E HA 0.118 4.468 4.350 0.000 0.000 0.194 91 E C 0.498 177.155 176.600 0.094 0.000 1.013 91 E CA 0.161 56.639 56.400 0.130 0.000 0.866 91 E CB 0.309 30.133 29.700 0.207 0.000 0.832 91 E HN 0.568 nan 8.360 nan 0.000 0.500 92 V N -2.230 117.749 119.914 0.109 0.000 3.074 92 V HA 0.616 4.736 4.120 0.000 0.000 0.314 92 V C -0.192 175.923 176.094 0.034 0.000 1.117 92 V CA -1.067 61.275 62.300 0.071 0.000 1.014 92 V CB 1.804 33.681 31.823 0.091 0.000 1.057 92 V HN -0.026 nan 8.190 nan 0.000 0.438 93 S N 0.465 116.171 115.700 0.010 0.000 2.672 93 S HA 0.981 5.451 4.470 0.000 0.000 0.276 93 S C 0.479 175.062 174.600 -0.028 0.000 1.207 93 S CA 0.417 58.596 58.200 -0.035 0.000 1.002 93 S CB 1.198 64.370 63.200 -0.048 0.000 0.998 93 S HN 1.870 nan 8.310 nan 0.000 0.542 94 G N 0.551 109.278 108.800 -0.122 0.000 2.451 94 G HA2 0.269 4.229 3.960 0.000 0.000 0.083 94 G HA3 0.269 4.229 3.960 0.000 0.000 0.083 94 G C -2.041 172.626 174.900 -0.389 0.000 1.107 94 G CA -0.670 44.380 45.100 -0.083 0.000 1.117 94 G HN 0.501 nan 8.290 nan 0.000 0.454 95 F N -0.013 119.949 119.950 0.020 0.000 2.591 95 F HA 0.638 5.165 4.527 0.000 0.000 0.309 95 F C 0.302 176.118 175.800 0.027 0.000 1.098 95 F CA -0.797 57.210 58.000 0.012 0.000 0.937 95 F CB 2.411 41.410 39.000 -0.001 0.000 1.250 95 F HN 0.307 nan 8.300 nan 0.000 0.447 96 V N 2.986 123.006 119.914 0.177 0.000 2.555 96 V HA 0.364 4.484 4.120 0.000 0.000 0.286 96 V C -0.086 176.098 176.094 0.149 0.000 1.044 96 V CA -0.269 62.125 62.300 0.157 0.000 1.026 96 V CB 1.207 33.117 31.823 0.145 0.000 0.981 96 V HN 0.693 nan 8.190 nan 0.000 0.480 97 R N 4.477 125.085 120.500 0.180 0.000 2.468 97 R HA 0.401 4.741 4.340 0.000 0.000 0.302 97 R C -1.124 175.341 176.300 0.275 0.000 1.041 97 R CA -0.650 55.543 56.100 0.155 0.000 0.899 97 R CB 0.621 30.980 30.300 0.098 0.000 1.167 97 R HN 0.464 nan 8.270 nan 0.000 0.483 98 F N 2.341 122.301 119.950 0.016 0.000 2.563 98 F HA 0.148 4.675 4.527 0.000 0.000 0.363 98 F C 0.809 176.606 175.800 -0.005 0.000 1.123 98 F CA 0.252 58.255 58.000 0.007 0.000 1.307 98 F CB 1.266 40.274 39.000 0.013 0.000 1.115 98 F HN 0.470 nan 8.300 nan 0.000 0.592 99 T N -0.560 114.055 114.554 0.102 0.000 2.991 99 T HA 0.376 4.726 4.350 0.000 0.000 0.303 99 T C -0.678 174.025 174.700 0.004 0.000 1.015 99 T CA -0.984 61.141 62.100 0.042 0.000 1.007 99 T CB 1.796 70.659 68.868 -0.008 0.000 1.034 99 T HN 0.465 nan 8.240 nan 0.000 0.446 100 D N 1.106 121.523 120.400 0.028 0.000 2.945 100 D HA -0.111 4.529 4.640 0.000 0.000 0.225 100 D C -0.306 175.987 176.300 -0.011 0.000 1.158 100 D CA 0.839 54.852 54.000 0.021 0.000 0.805 100 D CB -0.734 40.089 40.800 0.038 0.000 1.098 100 D HN 0.599 nan 8.370 nan 0.000 0.426 101 M N 0.598 120.183 119.600 -0.026 0.000 2.495 101 M HA 0.348 4.828 4.480 0.000 0.000 0.346 101 M C -0.134 176.175 176.300 0.015 0.000 1.251 101 M CA -0.385 54.859 55.300 -0.093 0.000 1.249 101 M CB 0.122 32.518 32.600 -0.340 0.000 1.229 101 M HN -0.106 nan 8.290 nan 0.000 0.450 102 I N 1.562 122.141 120.570 0.015 0.000 2.362 102 I HA 0.181 4.351 4.170 0.000 0.000 0.289 102 I C 0.333 176.469 176.117 0.031 0.000 0.994 102 I CA -0.495 60.828 61.300 0.037 0.000 1.158 102 I CB 1.376 39.396 38.000 0.033 0.000 1.315 102 I HN 0.402 nan 8.210 nan 0.000 0.451 103 D N 5.095 125.522 120.400 0.045 0.000 2.531 103 D HA 0.258 4.898 4.640 0.000 0.000 0.239 103 D C 1.304 177.620 176.300 0.027 0.000 1.144 103 D CA 1.923 55.946 54.000 0.038 0.000 0.869 103 D CB 0.569 41.397 40.800 0.046 0.000 1.160 103 D HN 0.832 nan 8.370 nan 0.000 0.484 104 G N 3.528 112.340 108.800 0.021 0.000 2.234 104 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 104 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 104 G C 1.036 175.944 174.900 0.014 0.000 0.987 104 G CA 0.622 45.732 45.100 0.016 0.000 0.625 104 G HN 0.536 nan 8.290 nan 0.000 0.532 105 Q N -0.983 118.825 119.800 0.014 0.000 2.481 105 Q HA 0.169 4.509 4.340 0.000 0.000 0.219 105 Q C 2.506 178.511 176.000 0.008 0.000 0.920 105 Q CA 2.207 58.017 55.803 0.012 0.000 0.915 105 Q CB 0.007 28.754 28.738 0.015 0.000 1.057 105 Q HN 0.905 nan 8.270 nan 0.000 0.581 106 T N -2.341 112.216 114.554 0.005 0.000 2.969 106 T HA 0.416 4.766 4.350 0.000 0.000 0.258 106 T C 0.914 175.606 174.700 -0.013 0.000 0.962 106 T CA -0.197 61.901 62.100 -0.003 0.000 0.903 106 T CB 0.191 69.056 68.868 -0.006 0.000 1.177 106 T HN 0.222 nan 8.240 nan 0.000 0.511 107 I N -1.971 118.592 120.570 -0.011 0.000 3.095 107 I HA 0.875 5.045 4.170 0.000 0.000 0.310 107 I C -1.348 174.773 176.117 0.006 0.000 1.196 107 I CA -1.042 60.250 61.300 -0.013 0.000 0.985 107 I CB 2.326 40.304 38.000 -0.037 0.000 1.250 107 I HN -0.029 nan 8.210 nan 0.000 0.446 108 T N 1.162 115.723 114.554 0.011 0.000 2.853 108 T HA 0.442 4.792 4.350 0.000 0.000 0.311 108 T C -1.473 173.243 174.700 0.026 0.000 1.307 108 T CA -0.730 61.382 62.100 0.020 0.000 1.019 108 T CB 2.048 70.926 68.868 0.016 0.000 1.264 108 T HN 0.884 nan 8.240 nan 0.000 0.497 109 R N 2.540 123.058 120.500 0.031 0.000 2.265 109 R HA 0.544 4.884 4.340 0.000 0.000 0.319 109 R C -0.696 175.620 176.300 0.026 0.000 1.006 109 R CA -0.358 55.763 56.100 0.034 0.000 0.880 109 R CB 0.708 31.032 30.300 0.040 0.000 1.077 109 R HN 0.607 nan 8.270 nan 0.000 0.454 110 Q N 2.277 122.093 119.800 0.026 0.000 2.331 110 Q HA 0.282 4.622 4.340 0.000 0.000 0.267 110 Q C -1.033 174.980 176.000 0.021 0.000 1.006 110 Q CA -0.674 55.141 55.803 0.021 0.000 0.818 110 Q CB 2.673 31.422 28.738 0.018 0.000 1.276 110 Q HN 0.594 nan 8.270 nan 0.000 0.450 111 T N 1.456 116.020 114.554 0.018 0.000 2.875 111 T HA 0.129 4.479 4.350 0.000 0.000 0.284 111 T C -0.601 174.107 174.700 0.014 0.000 0.995 111 T CA -0.583 61.527 62.100 0.016 0.000 1.060 111 T CB 0.899 69.775 68.868 0.015 0.000 0.967 111 T HN 0.390 nan 8.240 nan 0.000 0.476 112 D N 2.054 122.463 120.400 0.013 0.000 2.339 112 D HA 0.119 4.759 4.640 0.000 0.000 0.241 112 D C 0.830 177.136 176.300 0.009 0.000 1.183 112 D CA -0.238 53.769 54.000 0.011 0.000 0.859 112 D CB 1.114 41.921 40.800 0.012 0.000 1.067 112 D HN 0.416 nan 8.370 nan 0.000 0.484 113 E N 2.785 122.990 120.200 0.008 0.000 2.108 113 E HA -0.218 4.132 4.350 0.000 0.000 0.203 113 E C 1.855 178.458 176.600 0.005 0.000 1.022 113 E CA 1.447 57.850 56.400 0.006 0.000 0.823 113 E CB -0.045 29.658 29.700 0.005 0.000 0.744 113 E HN 0.595 nan 8.360 nan 0.000 0.456 114 L N -0.076 121.150 121.223 0.005 0.000 1.988 114 L HA -0.113 4.227 4.340 0.000 0.000 0.207 114 L C 2.590 179.462 176.870 0.005 0.000 1.071 114 L CA 1.764 56.606 54.840 0.004 0.000 0.744 114 L CB -1.077 40.984 42.059 0.004 0.000 0.893 114 L HN 0.314 nan 8.230 nan 0.000 0.433 115 T N -3.597 110.961 114.554 0.006 0.000 3.081 115 T HA 0.200 4.550 4.350 0.000 0.000 0.255 115 T C 1.554 176.258 174.700 0.006 0.000 1.113 115 T CA 0.552 62.656 62.100 0.006 0.000 1.082 115 T CB 0.481 69.353 68.868 0.006 0.000 0.939 115 T HN 0.534 nan 8.240 nan 0.000 0.506 116 G N 1.346 110.150 108.800 0.008 0.000 2.184 116 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 116 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 116 G C 0.056 174.962 174.900 0.010 0.000 0.975 116 G CA 0.466 45.571 45.100 0.008 0.000 0.642 116 G HN 0.646 nan 8.290 nan 0.000 0.536 117 L N 0.921 122.151 121.223 0.011 0.000 2.466 117 L HA 0.617 4.957 4.340 0.000 0.000 0.257 117 L C 1.030 177.910 176.870 0.017 0.000 1.189 117 L CA 0.225 55.073 54.840 0.014 0.000 0.813 117 L CB 1.292 43.359 42.059 0.013 0.000 1.118 117 L HN 0.505 nan 8.230 nan 0.000 0.471 118 S N -0.444 115.269 115.700 0.021 0.000 2.618 118 S HA 0.765 5.235 4.470 0.000 0.000 0.277 118 S C -0.962 173.658 174.600 0.033 0.000 1.138 118 S CA -0.789 57.426 58.200 0.026 0.000 0.844 118 S CB 2.104 65.320 63.200 0.027 0.000 1.127 118 S HN 0.468 nan 8.310 nan 0.000 0.474 119 S N 0.715 116.437 115.700 0.036 0.000 2.546 119 S HA 0.545 5.015 4.470 0.000 0.000 0.274 119 S C -0.926 173.702 174.600 0.047 0.000 1.121 119 S CA -0.827 57.399 58.200 0.044 0.000 0.887 119 S CB 1.046 64.268 63.200 0.037 0.000 1.094 119 S HN 0.701 nan 8.310 nan 0.000 0.474 120 L N 2.412 123.672 121.223 0.061 0.000 2.331 120 L HA 0.538 4.878 4.340 0.000 0.000 0.278 120 L C -0.827 176.056 176.870 0.022 0.000 1.106 120 L CA -0.533 54.338 54.840 0.052 0.000 0.824 120 L CB 0.860 42.968 42.059 0.082 0.000 1.142 120 L HN 0.328 nan 8.230 nan 0.000 0.443 121 V N 4.049 123.970 119.914 0.012 0.000 2.487 121 V HA 0.284 4.404 4.120 0.000 0.000 0.298 121 V C 0.155 176.245 176.094 -0.007 0.000 1.028 121 V CA -0.790 61.513 62.300 0.004 0.000 0.860 121 V CB 2.075 33.906 31.823 0.012 0.000 0.991 121 V HN 0.392 nan 8.190 nan 0.000 0.427 122 V N 6.050 125.955 119.914 -0.015 0.000 2.585 122 V HA 0.162 4.282 4.120 0.000 0.000 0.296 122 V C 0.321 176.413 176.094 -0.004 0.000 1.035 122 V CA -0.094 62.195 62.300 -0.018 0.000 1.084 122 V CB 0.876 32.689 31.823 -0.017 0.000 0.953 122 V HN 0.598 nan 8.190 nan 0.000 0.483 123 L N 5.042 126.264 121.223 -0.003 0.000 2.349 123 L HA 0.319 4.659 4.340 0.000 0.000 0.275 123 L C 0.394 177.266 176.870 0.004 0.000 1.115 123 L CA -0.676 54.165 54.840 0.002 0.000 0.820 123 L CB 0.715 42.776 42.059 0.003 0.000 1.135 123 L HN 0.771 nan 8.230 nan 0.000 0.445 124 D N 0.618 121.021 120.400 0.005 0.000 2.377 124 D HA 0.066 4.706 4.640 0.000 0.000 0.245 124 D C 1.181 177.483 176.300 0.003 0.000 1.196 124 D CA -0.169 53.834 54.000 0.005 0.000 0.962 124 D CB 0.581 41.384 40.800 0.005 0.000 1.127 124 D HN 0.557 nan 8.370 nan 0.000 0.471 125 S N 0.447 116.148 115.700 0.002 0.000 2.393 125 S HA -0.359 4.112 4.470 0.000 0.000 0.235 125 S C 2.027 176.628 174.600 0.001 0.000 1.061 125 S CA 1.920 60.120 58.200 0.000 0.000 1.129 125 S CB -1.342 61.856 63.200 -0.002 0.000 1.011 125 S HN 0.764 nan 8.310 nan 0.000 0.436 126 A N 2.351 125.172 122.820 0.001 0.000 1.837 126 A HA -0.200 4.120 4.320 0.000 0.000 0.216 126 A C 2.129 179.715 177.584 0.003 0.000 1.210 126 A CA 1.906 53.944 52.037 0.002 0.000 0.632 126 A CB -1.364 17.637 19.000 0.002 0.000 0.843 126 A HN 0.708 nan 8.150 nan 0.000 0.448 127 E N -0.124 120.078 120.200 0.003 0.000 2.352 127 E HA -0.193 4.157 4.350 0.000 0.000 0.203 127 E C 0.522 177.125 176.600 0.005 0.000 1.024 127 E CA 0.569 56.972 56.400 0.004 0.000 0.842 127 E CB -0.239 29.464 29.700 0.005 0.000 0.753 127 E HN 0.450 nan 8.360 nan 0.000 0.508 128 R N 1.491 121.994 120.500 0.004 0.000 2.441 128 R HA 0.106 4.446 4.340 0.000 0.000 0.284 128 R C 0.667 176.971 176.300 0.005 0.000 1.070 128 R CA -0.044 56.059 56.100 0.005 0.000 1.047 128 R CB 0.828 31.131 30.300 0.005 0.000 1.016 128 R HN 0.069 nan 8.270 nan 0.000 0.477 129 T N -0.874 113.684 114.554 0.006 0.000 2.667 129 T HA 0.104 4.454 4.350 0.000 0.000 0.305 129 T C 1.444 176.147 174.700 0.006 0.000 1.022 129 T CA -0.141 61.963 62.100 0.006 0.000 0.995 129 T CB 0.761 69.634 68.868 0.008 0.000 1.026 129 T HN 0.620 nan 8.240 nan 0.000 0.527 130 A N 0.445 123.269 122.820 0.005 0.000 1.872 130 A HA 0.240 4.561 4.320 0.000 0.000 0.214 130 A C 2.540 180.128 177.584 0.006 0.000 1.187 130 A CA 1.390 53.429 52.037 0.005 0.000 0.614 130 A CB -1.610 17.393 19.000 0.004 0.000 0.826 130 A HN 1.066 nan 8.150 nan 0.000 0.442 131 G N -0.759 108.045 108.800 0.007 0.000 2.448 131 G HA2 0.082 4.042 3.960 0.000 0.000 0.219 131 G HA3 0.082 4.042 3.960 0.000 0.000 0.219 131 G C 1.257 176.163 174.900 0.011 0.000 1.127 131 G CA 1.159 46.264 45.100 0.009 0.000 0.766 131 G HN 0.755 nan 8.290 nan 0.000 0.552 132 G N -0.145 108.661 108.800 0.010 0.000 3.088 132 G HA2 0.115 4.075 3.960 0.000 0.000 0.217 132 G HA3 0.115 4.075 3.960 0.000 0.000 0.217 132 G C 1.615 176.521 174.900 0.010 0.000 1.159 132 G CA 0.049 45.156 45.100 0.012 0.000 0.760 132 G HN 0.193 nan 8.290 nan 0.000 0.550 133 K N 1.265 121.670 120.400 0.007 0.000 2.063 133 K HA -0.067 4.253 4.320 0.000 0.000 0.208 133 K C 1.363 177.965 176.600 0.003 0.000 1.048 133 K CA 1.057 57.346 56.287 0.004 0.000 0.928 133 K CB -0.047 32.454 32.500 0.002 0.000 0.713 133 K HN 0.202 nan 8.250 nan 0.000 0.442 134 D N 0.477 120.881 120.400 0.006 0.000 2.349 134 D HA 0.042 4.682 4.640 0.000 0.000 0.215 134 D C 0.863 177.172 176.300 0.015 0.000 1.016 134 D CA 0.162 54.165 54.000 0.005 0.000 0.870 134 D CB 0.217 41.020 40.800 0.005 0.000 0.917 134 D HN 0.097 nan 8.370 nan 0.000 0.524 135 L N 0.878 122.114 121.223 0.022 0.000 2.453 135 L HA 0.244 4.584 4.340 0.000 0.000 0.261 135 L C 0.739 177.641 176.870 0.054 0.000 1.179 135 L CA -0.114 54.749 54.840 0.039 0.000 0.813 135 L CB 0.657 42.737 42.059 0.035 0.000 1.110 135 L HN -0.316 nan 8.230 nan 0.000 0.466 136 R N 2.095 122.657 120.500 0.103 0.000 2.513 136 R HA 0.299 4.639 4.340 0.000 0.000 0.283 136 R C -2.520 173.919 176.300 0.231 0.000 1.535 136 R CA -1.957 54.248 56.100 0.175 0.000 1.315 136 R CB 0.845 31.267 30.300 0.203 0.000 1.163 136 R HN 0.318 nan 8.270 nan 0.000 0.573 137 P HA 0.059 nan 4.420 nan 0.000 0.263 137 P C -0.676 176.635 177.300 0.018 0.000 1.175 137 P CA 0.282 63.396 63.100 0.024 0.000 0.761 137 P CB 0.921 32.603 31.700 -0.029 0.000 0.794 138 A N 3.555 126.309 122.820 -0.111 0.000 2.612 138 A HA 0.629 4.949 4.320 0.000 0.000 0.293 138 A C -1.356 176.139 177.584 -0.149 0.000 1.075 138 A CA -0.775 51.139 52.037 -0.205 0.000 0.680 138 A CB 1.133 19.759 19.000 -0.623 0.000 1.279 138 A HN 0.417 nan 8.150 nan 0.000 0.411 139 L N 1.741 122.924 121.223 -0.067 0.000 2.294 139 L HA 0.466 4.806 4.340 0.000 0.000 0.283 139 L C 0.151 177.067 176.870 0.076 0.000 1.015 139 L CA -0.438 54.439 54.840 0.063 0.000 0.831 139 L CB 1.416 43.548 42.059 0.122 0.000 1.217 139 L HN 0.801 nan 8.230 nan 0.000 0.420 140 K N 3.756 124.188 120.400 0.054 0.000 2.143 140 K HA 0.499 4.819 4.320 0.000 0.000 0.272 140 K C -0.758 175.903 176.600 0.102 0.000 1.001 140 K CA -0.721 55.581 56.287 0.026 0.000 0.915 140 K CB 1.303 33.798 32.500 -0.009 0.000 1.047 140 K HN 0.374 nan 8.250 nan 0.000 0.458 141 I N 5.739 126.371 120.570 0.104 0.000 2.339 141 I HA 0.197 4.367 4.170 0.000 0.000 0.290 141 I C 0.124 176.309 176.117 0.112 0.000 0.994 141 I CA -0.702 60.677 61.300 0.133 0.000 1.191 141 I CB 0.706 38.800 38.000 0.158 0.000 1.343 141 I HN 0.438 nan 8.210 nan 0.000 0.458 142 V N 3.002 123.004 119.914 0.147 0.000 3.113 142 V HA 0.784 4.904 4.120 0.000 0.000 0.316 142 V C -0.407 175.823 176.094 0.227 0.000 1.125 142 V CA -0.861 61.518 62.300 0.131 0.000 1.026 142 V CB 2.085 33.956 31.823 0.080 0.000 1.080 142 V HN 0.709 nan 8.190 nan 0.000 0.444 143 D N 1.289 121.790 120.400 0.167 0.000 2.539 143 D HA 0.608 5.248 4.640 0.000 0.000 0.276 143 D C 1.235 177.580 176.300 0.076 0.000 1.206 143 D CA -0.013 54.134 54.000 0.245 0.000 1.081 143 D CB 0.827 41.713 40.800 0.142 0.000 1.142 143 D HN 0.777 nan 8.370 nan 0.000 0.595 144 A N -1.087 121.774 122.820 0.068 0.000 2.024 144 A HA -0.189 4.131 4.320 0.000 0.000 0.220 144 A C 1.760 179.211 177.584 -0.222 0.000 1.164 144 A CA 1.283 53.177 52.037 -0.239 0.000 0.643 144 A CB -0.638 18.359 19.000 -0.005 0.000 0.806 144 A HN 0.444 nan 8.150 nan 0.000 0.451 145 Q N -1.714 118.025 119.800 -0.100 0.000 2.360 145 Q HA 0.222 4.562 4.340 0.000 0.000 0.202 145 Q C 1.209 177.161 176.000 -0.079 0.000 0.915 145 Q CA 0.748 56.504 55.803 -0.079 0.000 0.943 145 Q CB -0.006 28.711 28.738 -0.034 0.000 1.064 145 Q HN 1.026 nan 8.270 nan 0.000 0.511 146 G N 1.443 110.189 108.800 -0.090 0.000 2.141 146 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 146 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 146 G C 0.022 174.911 174.900 -0.019 0.000 0.982 146 G CA -0.024 45.038 45.100 -0.062 0.000 0.662 146 G HN 0.276 nan 8.290 nan 0.000 0.527 147 N N 1.084 119.782 118.700 -0.004 0.000 2.495 147 N HA 0.394 5.134 4.740 0.000 0.000 0.280 147 N C -0.217 175.309 175.510 0.026 0.000 1.168 147 N CA -0.506 52.550 53.050 0.009 0.000 0.978 147 N CB 0.699 39.192 38.487 0.010 0.000 1.191 147 N HN 0.154 nan 8.380 nan 0.000 0.497 148 D N 0.151 120.564 120.400 0.021 0.000 2.368 148 D HA 0.126 4.766 4.640 0.000 0.000 0.240 148 D C -0.141 176.180 176.300 0.035 0.000 1.169 148 D CA 0.179 54.194 54.000 0.025 0.000 0.906 148 D CB 0.903 41.710 40.800 0.012 0.000 1.187 148 D HN 0.005 nan 8.370 nan 0.000 0.435 149 V N 2.117 122.055 119.914 0.040 0.000 2.448 149 V HA 0.268 4.388 4.120 0.000 0.000 0.295 149 V C 0.238 176.349 176.094 0.029 0.000 1.025 149 V CA -0.777 61.550 62.300 0.045 0.000 0.859 149 V CB 1.420 33.283 31.823 0.066 0.000 0.988 149 V HN 0.285 nan 8.190 nan 0.000 0.431 150 L N 4.963 126.200 121.223 0.024 0.000 2.375 150 L HA 0.518 4.858 4.340 0.000 0.000 0.271 150 L C 0.093 176.974 176.870 0.019 0.000 1.107 150 L CA -0.549 54.299 54.840 0.013 0.000 0.806 150 L CB 1.305 43.371 42.059 0.012 0.000 1.146 150 L HN 0.451 nan 8.230 nan 0.000 0.447 151 I N 3.608 124.183 120.570 0.008 0.000 2.598 151 I HA 0.038 4.209 4.170 0.000 0.000 0.284 151 I C -1.791 174.340 176.117 0.024 0.000 1.140 151 I CA -1.441 59.871 61.300 0.020 0.000 1.420 151 I CB 0.429 38.430 38.000 0.002 0.000 1.387 151 I HN 0.306 nan 8.210 nan 0.000 0.553 152 P HA -0.162 nan 4.420 nan 0.000 0.252 152 P C 0.575 177.888 177.300 0.021 0.000 1.126 152 P CA 1.026 64.142 63.100 0.028 0.000 0.777 152 P CB -0.064 31.655 31.700 0.032 0.000 0.711 153 G N 1.910 110.720 108.800 0.017 0.000 2.246 153 G HA2 -0.166 3.794 3.960 0.000 0.000 0.273 153 G HA3 -0.166 3.794 3.960 0.000 0.000 0.273 153 G C 0.226 175.133 174.900 0.011 0.000 1.055 153 G CA 0.270 45.379 45.100 0.013 0.000 0.851 153 G HN 0.849 nan 8.290 nan 0.000 0.500 154 T N -4.804 109.756 114.554 0.010 0.000 2.647 154 T HA 0.647 4.997 4.350 0.000 0.000 0.295 154 T C -0.359 174.344 174.700 0.005 0.000 1.126 154 T CA 0.114 62.218 62.100 0.007 0.000 1.040 154 T CB 1.885 70.755 68.868 0.004 0.000 1.472 154 T HN -0.166 nan 8.240 nan 0.000 0.500 155 D N 0.334 120.736 120.400 0.003 0.000 2.462 155 D HA 0.232 4.872 4.640 0.000 0.000 0.221 155 D C -0.119 176.180 176.300 -0.000 0.000 1.173 155 D CA -0.106 53.896 54.000 0.003 0.000 0.831 155 D CB 0.316 41.118 40.800 0.003 0.000 1.001 155 D HN 0.380 nan 8.370 nan 0.000 0.499 156 M N 2.032 121.630 119.600 -0.004 0.000 2.319 156 M HA 0.264 4.744 4.480 0.000 0.000 0.343 156 M C -2.507 173.778 176.300 -0.025 0.000 1.364 156 M CA -1.534 53.758 55.300 -0.014 0.000 1.292 156 M CB 0.584 33.172 32.600 -0.019 0.000 1.432 156 M HN -0.379 nan 8.290 nan 0.000 0.448 157 P HA 0.039 nan 4.420 nan 0.000 0.265 157 P C -0.511 176.744 177.300 -0.075 0.000 1.193 157 P CA 0.033 63.115 63.100 -0.031 0.000 0.765 157 P CB 0.587 32.273 31.700 -0.023 0.000 0.823 158 A N 3.695 126.472 122.820 -0.072 0.000 2.444 158 A HA 0.220 4.540 4.320 0.000 0.000 0.273 158 A C 0.091 177.546 177.584 -0.215 0.000 1.136 158 A CA 0.396 52.337 52.037 -0.160 0.000 0.799 158 A CB -0.558 18.435 19.000 -0.012 0.000 1.081 158 A HN 0.572 nan 8.150 nan 0.000 0.509 159 Q N 2.247 121.785 119.800 -0.437 0.000 2.268 159 Q HA 0.491 4.831 4.340 0.000 0.000 0.266 159 Q C -2.197 173.447 176.000 -0.593 0.000 1.006 159 Q CA -0.468 55.096 55.803 -0.399 0.000 0.824 159 Q CB 1.489 29.997 28.738 -0.383 0.000 1.306 159 Q HN 0.724 nan 8.270 nan 0.000 0.424 160 Y N 3.016 123.211 120.300 -0.174 0.000 2.402 160 Y HA 0.376 4.926 4.550 0.000 0.000 0.332 160 Y C -0.589 175.237 175.900 -0.123 0.000 0.960 160 Y CA -0.580 57.471 58.100 -0.082 0.000 1.228 160 Y CB 0.707 39.161 38.460 -0.010 0.000 1.120 160 Y HN 0.505 nan 8.280 nan 0.000 0.491 161 F N 3.591 123.590 119.950 0.081 0.000 2.518 161 F HA 0.235 4.762 4.527 0.000 0.000 0.359 161 F C 0.189 176.019 175.800 0.050 0.000 1.118 161 F CA -0.069 57.955 58.000 0.040 0.000 1.287 161 F CB 0.430 39.436 39.000 0.011 0.000 1.132 161 F HN 0.222 nan 8.300 nan 0.000 0.587 162 L N 5.434 126.769 121.223 0.187 0.000 2.307 162 L HA 0.446 4.787 4.340 0.000 0.000 0.284 162 L C -2.061 174.860 176.870 0.084 0.000 1.023 162 L CA -2.027 52.874 54.840 0.102 0.000 0.810 162 L CB 1.535 43.610 42.059 0.026 0.000 1.231 162 L HN 0.407 nan 8.230 nan 0.000 0.423 163 P HA 0.154 nan 4.420 nan 0.000 0.276 163 P C -0.037 177.279 177.300 0.027 0.000 1.252 163 P CA -0.324 62.801 63.100 0.042 0.000 0.802 163 P CB 0.783 32.505 31.700 0.036 0.000 1.035 164 G N 0.792 109.603 108.800 0.018 0.000 2.391 164 G HA2 0.030 3.991 3.960 0.000 0.000 0.234 164 G HA3 0.030 3.991 3.960 0.000 0.000 0.234 164 G C 0.292 175.200 174.900 0.014 0.000 1.284 164 G CA -0.044 45.064 45.100 0.013 0.000 0.873 164 G HN 0.660 nan 8.290 nan 0.000 0.549 165 K N -0.699 119.707 120.400 0.011 0.000 3.587 165 K HA -0.206 4.114 4.320 0.000 0.000 0.294 165 K C 1.082 177.692 176.600 0.017 0.000 1.279 165 K CA 0.803 57.098 56.287 0.014 0.000 1.004 165 K CB -1.762 30.748 32.500 0.016 0.000 1.276 165 K HN 1.107 nan 8.250 nan 0.000 0.459 166 A N 1.525 124.355 122.820 0.017 0.000 2.540 166 A HA 0.323 4.643 4.320 0.000 0.000 0.239 166 A C 0.354 177.946 177.584 0.014 0.000 1.061 166 A CA 0.352 52.401 52.037 0.020 0.000 0.758 166 A CB -0.096 18.916 19.000 0.020 0.000 0.991 166 A HN 0.296 nan 8.150 nan 0.000 0.502 167 I N 3.218 123.801 120.570 0.021 0.000 2.328 167 I HA 0.170 4.340 4.170 0.000 0.000 0.287 167 I C -0.266 175.865 176.117 0.024 0.000 1.012 167 I CA -0.649 60.665 61.300 0.023 0.000 1.195 167 I CB 1.457 39.475 38.000 0.030 0.000 1.350 167 I HN 0.303 nan 8.210 nan 0.000 0.464 168 V N 7.450 127.378 119.914 0.023 0.000 2.485 168 V HA -0.010 4.110 4.120 0.000 0.000 0.287 168 V C 1.074 177.203 176.094 0.058 0.000 1.022 168 V CA 0.007 62.330 62.300 0.038 0.000 1.067 168 V CB 0.858 32.709 31.823 0.048 0.000 0.967 168 V HN 0.742 nan 8.190 nan 0.000 0.479 169 Q N 3.952 123.783 119.800 0.050 0.000 2.297 169 Q HA 0.282 4.622 4.340 0.000 0.000 0.203 169 Q C 0.011 176.044 176.000 0.054 0.000 0.931 169 Q CA 0.824 56.652 55.803 0.042 0.000 0.885 169 Q CB 0.410 29.161 28.738 0.021 0.000 0.991 169 Q HN 0.649 nan 8.270 nan 0.000 0.498 170 L N 1.416 122.686 121.223 0.078 0.000 2.349 170 L HA 0.381 4.721 4.340 0.000 0.000 0.278 170 L C 0.021 176.993 176.870 0.170 0.000 0.996 170 L CA -0.476 54.414 54.840 0.083 0.000 0.825 170 L CB 2.159 44.247 42.059 0.049 0.000 1.243 170 L HN -0.089 nan 8.230 nan 0.000 0.412 171 E N 0.870 121.136 120.200 0.111 0.000 2.359 171 E HA 0.127 4.477 4.350 0.000 0.000 0.255 171 E C -0.720 175.700 176.600 -0.300 0.000 1.191 171 E CA -0.929 55.501 56.400 0.049 0.000 0.952 171 E CB 0.784 30.488 29.700 0.007 0.000 1.152 171 E HN 0.406 nan 8.360 nan 0.000 0.496 172 D N -0.335 119.422 120.400 -1.072 0.000 2.586 172 D HA -0.021 4.619 4.640 0.000 0.000 0.234 172 D C 0.857 176.965 176.300 -0.321 0.000 1.132 172 D CA 1.767 55.214 54.000 -0.922 0.000 0.860 172 D CB 0.415 40.561 40.800 -1.090 0.000 1.159 172 D HN 0.664 nan 8.370 nan 0.000 0.490 173 G N 2.241 110.960 108.800 -0.134 0.000 2.212 173 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 173 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 173 G C 0.570 175.550 174.900 0.134 0.000 0.978 173 G CA 0.320 45.429 45.100 0.016 0.000 0.632 173 G HN 0.604 nan 8.290 nan 0.000 0.537 174 V N 1.769 121.713 119.914 0.050 0.000 2.763 174 V HA 0.255 4.375 4.120 0.000 0.000 0.306 174 V C 1.063 177.166 176.094 0.014 0.000 1.059 174 V CA 0.651 62.977 62.300 0.043 0.000 1.138 174 V CB 1.633 33.456 31.823 0.001 0.000 0.940 174 V HN 0.598 nan 8.190 nan 0.000 0.489 175 Q N 4.788 124.537 119.800 -0.085 0.000 2.314 175 Q HA 0.552 4.892 4.340 0.000 0.000 0.258 175 Q C -0.570 175.258 176.000 -0.287 0.000 0.954 175 Q CA -0.305 55.241 55.803 -0.429 0.000 0.890 175 Q CB 0.906 29.394 28.738 -0.417 0.000 1.210 175 Q HN 0.771 nan 8.270 nan 0.000 0.410 176 I N -0.851 119.519 120.570 -0.332 0.000 3.074 176 I HA 0.698 4.868 4.170 0.000 0.000 0.310 176 I C -1.025 174.987 176.117 -0.175 0.000 1.153 176 I CA -0.982 60.206 61.300 -0.186 0.000 0.993 176 I CB 2.392 40.324 38.000 -0.114 0.000 1.237 176 I HN 0.490 nan 8.210 nan 0.000 0.443 177 S N 1.799 117.429 115.700 -0.116 0.000 2.566 177 S HA 0.577 5.048 4.470 0.000 0.000 0.298 177 S C -0.210 174.351 174.600 -0.065 0.000 1.083 177 S CA -0.328 57.819 58.200 -0.088 0.000 0.978 177 S CB 1.562 64.716 63.200 -0.076 0.000 1.073 177 S HN 1.000 nan 8.310 nan 0.000 0.491 178 S N 2.224 117.897 115.700 -0.044 0.000 2.558 178 S HA 0.441 4.911 4.470 0.000 0.000 0.291 178 S C 1.319 175.892 174.600 -0.046 0.000 1.306 178 S CA 0.357 58.538 58.200 -0.031 0.000 1.056 178 S CB 0.074 63.267 63.200 -0.010 0.000 0.836 178 S HN 2.170 nan 8.310 nan 0.000 0.504 179 G N 1.703 110.468 108.800 -0.057 0.000 2.234 179 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 179 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 179 G C -0.339 174.509 174.900 -0.087 0.000 0.997 179 G CA 0.032 45.087 45.100 -0.074 0.000 0.623 179 G HN 0.779 nan 8.290 nan 0.000 0.514 180 D N 1.626 121.977 120.400 -0.083 0.000 2.382 180 D HA 0.475 5.115 4.640 0.000 0.000 0.245 180 D C 0.553 176.798 176.300 -0.093 0.000 1.120 180 D CA 0.571 54.523 54.000 -0.079 0.000 0.890 180 D CB 0.996 41.752 40.800 -0.074 0.000 1.201 180 D HN 0.081 nan 8.370 nan 0.000 0.433 181 T N 2.906 117.416 114.554 -0.073 0.000 2.737 181 T HA 0.140 4.490 4.350 0.000 0.000 0.296 181 T C 1.715 176.381 174.700 -0.056 0.000 0.922 181 T CA -0.300 61.761 62.100 -0.065 0.000 1.079 181 T CB 0.410 69.255 68.868 -0.037 0.000 0.892 181 T HN 0.188 nan 8.240 nan 0.000 0.514 182 L N 2.093 123.267 121.223 -0.082 0.000 2.131 182 L HA 0.328 4.668 4.340 0.000 0.000 0.206 182 L C 1.268 178.133 176.870 -0.009 0.000 1.087 182 L CA 0.441 55.249 54.840 -0.053 0.000 0.767 182 L CB -0.172 41.822 42.059 -0.110 0.000 0.917 182 L HN 0.681 nan 8.230 nan 0.000 0.441 183 A N -0.555 122.259 122.820 -0.010 0.000 2.601 183 A HA 0.709 5.029 4.320 0.000 0.000 0.291 183 A C -1.154 176.444 177.584 0.023 0.000 1.075 183 A CA -0.682 51.362 52.037 0.012 0.000 0.671 183 A CB 1.280 20.287 19.000 0.012 0.000 1.277 183 A HN 0.025 nan 8.150 nan 0.000 0.417 184 R N 0.350 120.869 120.500 0.032 0.000 2.561 184 R HA 0.577 4.917 4.340 0.000 0.000 0.297 184 R C -1.384 174.943 176.300 0.046 0.000 0.969 184 R CA -0.546 55.580 56.100 0.044 0.000 0.879 184 R CB 1.864 32.192 30.300 0.047 0.000 1.178 184 R HN 0.620 nan 8.270 nan 0.000 0.445 185 I N 4.759 125.361 120.570 0.053 0.000 2.297 185 I HA 0.247 4.417 4.170 0.000 0.000 0.291 185 I C -2.036 174.115 176.117 0.056 0.000 1.033 185 I CA -2.252 59.078 61.300 0.049 0.000 1.253 185 I CB 1.213 39.240 38.000 0.046 0.000 1.396 185 I HN 0.207 nan 8.210 nan 0.000 0.476 186 P HA 0.090 nan 4.420 nan 0.000 0.271 186 P C -0.891 176.441 177.300 0.055 0.000 1.233 186 P CA -0.295 62.839 63.100 0.057 0.000 0.789 186 P CB 0.481 32.206 31.700 0.041 0.000 0.951 187 Q N 0.194 120.031 119.800 0.063 0.000 2.212 187 Q HA 0.257 4.597 4.340 0.000 0.000 0.238 187 Q C -0.137 175.884 176.000 0.034 0.000 0.955 187 Q CA -0.761 55.076 55.803 0.056 0.000 0.906 187 Q CB 0.696 29.482 28.738 0.080 0.000 1.215 187 Q HN 0.358 nan 8.270 nan 0.000 0.478 188 E N 1.192 121.410 120.200 0.029 0.000 2.105 188 E HA 0.195 4.545 4.350 0.000 0.000 0.285 188 E C -0.684 175.924 176.600 0.013 0.000 1.055 188 E CA -0.030 56.381 56.400 0.018 0.000 0.843 188 E CB 1.233 30.943 29.700 0.017 0.000 1.067 188 E HN 0.418 nan 8.360 nan 0.000 0.398 189 S N 0.000 115.702 115.700 0.004 0.000 2.498 189 S HA 0.000 4.470 4.470 0.000 0.000 0.327 189 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 189 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517