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 1gbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTDcYGNVNR IDTTGAScKT AKPEGLSYcG VPASKTIAER DLKAMDRYKT DATA SEQUENCE IIKKVGEKLc VEPAVIAGII SRESHAGKVL KNGWGDRGNG FGLMQVDKRS DATA SEQUENCE HKPQGTWNGE VHITQGTTIL TDFIKRIQKK FPSWTKDQQL KGGISAYNAG DATA SEQUENCE AGNVRSYARM DIGTTHDDYA NDVVARAQYY KQHGY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.029 0.000 0.893 1 R CA 0.000 56.109 56.100 0.015 0.000 0.921 1 R CB 0.000 30.304 30.300 0.006 0.000 0.687 2 T N -2.005 112.571 114.554 0.036 0.000 3.262 2 T HA 0.122 4.473 4.350 0.002 0.000 0.300 2 T C 0.080 174.822 174.700 0.070 0.000 0.959 2 T CA 0.109 62.245 62.100 0.061 0.000 0.936 2 T CB 0.099 69.005 68.868 0.063 0.000 1.169 2 T HN 0.602 nan 8.240 nan 0.000 0.532 3 D N 0.015 120.440 120.400 0.040 0.000 2.388 3 D HA 0.195 4.836 4.640 0.002 0.000 0.221 3 D C 1.377 177.674 176.300 -0.005 0.000 1.133 3 D CA -0.583 53.439 54.000 0.035 0.000 0.831 3 D CB -1.045 39.768 40.800 0.022 0.000 0.962 3 D HN 0.352 nan 8.370 nan 0.000 0.502 4 c N -0.319 118.247 118.600 -0.056 0.000 2.425 4 c HA -0.123 4.448 4.570 0.002 0.000 0.277 4 c C 1.450 175.312 174.090 -0.379 0.000 1.280 4 c CA 0.542 56.715 56.329 -0.260 0.000 1.744 4 c CB -1.191 41.057 42.510 -0.437 0.000 1.989 4 c HN 0.393 nan 8.230 nan 0.000 0.491 5 Y N 0.740 121.070 120.300 0.050 0.000 2.507 5 Y HA 0.443 4.994 4.550 0.002 0.000 0.254 5 Y C 1.312 177.255 175.900 0.070 0.000 1.171 5 Y CA 0.601 58.740 58.100 0.065 0.000 1.238 5 Y CB -0.306 38.198 38.460 0.072 0.000 1.148 5 Y HN 0.426 nan 8.280 nan 0.000 0.525 6 G N 0.910 109.797 108.800 0.145 0.000 2.353 6 G HA2 -0.080 3.881 3.960 0.002 0.000 0.615 6 G HA3 -0.080 3.881 3.960 0.002 0.000 0.615 6 G C -1.822 173.138 174.900 0.100 0.000 1.280 6 G CA -0.978 44.190 45.100 0.115 0.000 1.000 6 G HN 0.217 nan 8.290 nan 0.000 0.516 7 N N -1.080 117.668 118.700 0.080 0.000 2.352 7 N HA 0.505 5.246 4.740 0.002 0.000 0.291 7 N C 0.825 176.374 175.510 0.066 0.000 1.040 7 N CA 0.179 53.270 53.050 0.068 0.000 0.864 7 N CB 2.139 40.656 38.487 0.049 0.000 1.440 7 N HN 0.947 nan 8.380 nan 0.000 0.483 8 V N 3.137 123.091 119.914 0.068 0.000 2.626 8 V HA -0.104 4.017 4.120 0.002 0.000 0.252 8 V C 1.227 177.351 176.094 0.050 0.000 1.067 8 V CA 1.430 63.767 62.300 0.062 0.000 1.081 8 V CB -0.645 31.218 31.823 0.066 0.000 0.686 8 V HN 0.664 nan 8.190 nan 0.000 0.468 9 N N 0.273 119.001 118.700 0.046 0.000 2.520 9 N HA -0.032 4.710 4.740 0.002 0.000 0.185 9 N C 1.594 177.121 175.510 0.028 0.000 1.068 9 N CA 0.809 53.880 53.050 0.035 0.000 0.911 9 N CB -0.180 38.325 38.487 0.029 0.000 0.961 9 N HN 0.520 nan 8.380 nan 0.000 0.446 10 R N -0.291 120.227 120.500 0.031 0.000 2.362 10 R HA 0.309 4.650 4.340 0.002 0.000 0.227 10 R C -0.004 176.311 176.300 0.024 0.000 0.905 10 R CA -0.070 56.043 56.100 0.022 0.000 1.067 10 R CB 0.723 31.034 30.300 0.019 0.000 1.078 10 R HN 0.120 nan 8.270 nan 0.000 0.516 11 I N 2.941 123.533 120.570 0.037 0.000 2.365 11 I HA 0.038 4.209 4.170 0.002 0.000 0.291 11 I C 0.246 176.388 176.117 0.042 0.000 1.004 11 I CA -0.757 60.574 61.300 0.050 0.000 1.311 11 I CB 1.040 39.078 38.000 0.064 0.000 1.401 11 I HN 0.063 nan 8.210 nan 0.000 0.491 12 D N 4.120 124.552 120.400 0.054 0.000 2.389 12 D HA 0.130 4.772 4.640 0.002 0.000 0.247 12 D C -0.234 176.080 176.300 0.024 0.000 1.128 12 D CA -0.129 53.894 54.000 0.039 0.000 0.884 12 D CB 2.046 42.878 40.800 0.054 0.000 1.194 12 D HN 0.459 nan 8.370 nan 0.000 0.441 13 T N -0.740 113.818 114.554 0.007 0.000 2.923 13 T HA 0.345 4.696 4.350 0.002 0.000 0.311 13 T C 0.431 175.124 174.700 -0.012 0.000 1.183 13 T CA -0.546 61.548 62.100 -0.011 0.000 1.020 13 T CB 1.567 70.430 68.868 -0.009 0.000 1.165 13 T HN 0.465 nan 8.240 nan 0.000 0.482 14 T N 0.546 115.086 114.554 -0.023 0.000 3.105 14 T HA 0.553 4.904 4.350 0.002 0.000 0.253 14 T C 1.378 176.068 174.700 -0.016 0.000 1.047 14 T CA 0.614 62.704 62.100 -0.016 0.000 0.944 14 T CB -0.586 68.270 68.868 -0.021 0.000 1.016 14 T HN 1.604 nan 8.240 nan 0.000 0.544 15 G N 1.898 110.685 108.800 -0.022 0.000 2.598 15 G HA2 0.066 4.027 3.960 0.002 0.000 0.269 15 G HA3 0.066 4.027 3.960 0.002 0.000 0.269 15 G C 0.216 175.096 174.900 -0.033 0.000 1.289 15 G CA -0.348 44.735 45.100 -0.028 0.000 0.926 15 G HN 1.349 nan 8.290 nan 0.000 0.567 16 A N -0.054 122.742 122.820 -0.041 0.000 2.477 16 A HA 0.641 4.962 4.320 0.002 0.000 0.246 16 A C 1.146 178.706 177.584 -0.039 0.000 1.078 16 A CA 1.230 53.241 52.037 -0.043 0.000 0.770 16 A CB 0.014 18.976 19.000 -0.064 0.000 1.011 16 A HN 2.437 nan 8.150 nan 0.000 0.494 17 S N 1.136 116.819 115.700 -0.029 0.000 2.624 17 S HA 0.118 4.589 4.470 0.002 0.000 0.263 17 S C 1.115 175.671 174.600 -0.074 0.000 1.287 17 S CA -0.010 58.169 58.200 -0.036 0.000 0.990 17 S CB 0.487 63.678 63.200 -0.016 0.000 0.950 17 S HN 0.722 nan 8.310 nan 0.000 0.561 18 c N 1.134 119.689 118.600 -0.075 0.000 2.432 18 c HA 0.040 4.611 4.570 0.002 0.000 0.282 18 c C 2.583 176.586 174.090 -0.146 0.000 1.388 18 c CA 0.401 56.672 56.329 -0.097 0.000 1.777 18 c CB -1.467 41.003 42.510 -0.067 0.000 1.882 18 c HN 0.898 nan 8.230 nan 0.000 0.520 19 K N 0.230 120.518 120.400 -0.186 0.000 2.211 19 K HA -0.111 4.211 4.320 0.002 0.000 0.203 19 K C 1.901 178.162 176.600 -0.565 0.000 1.050 19 K CA 1.451 57.529 56.287 -0.348 0.000 0.945 19 K CB -0.246 32.039 32.500 -0.360 0.000 0.732 19 K HN 0.496 nan 8.250 nan 0.000 0.451 20 T N 0.530 114.866 114.554 -0.364 0.000 2.939 20 T HA 0.035 4.386 4.350 0.002 0.000 0.254 20 T C 1.956 176.583 174.700 -0.122 0.000 1.041 20 T CA 0.921 62.913 62.100 -0.180 0.000 1.142 20 T CB 0.021 68.897 68.868 0.014 0.000 0.874 20 T HN 0.251 nan 8.240 nan 0.000 0.452 21 A N 2.315 125.049 122.820 -0.143 0.000 1.873 21 A HA -0.080 4.241 4.320 0.002 0.000 0.215 21 A C 2.258 179.745 177.584 -0.161 0.000 1.186 21 A CA 1.137 53.073 52.037 -0.170 0.000 0.616 21 A CB -0.301 18.564 19.000 -0.224 0.000 0.823 21 A HN 0.226 nan 8.150 nan 0.000 0.442 22 K N -0.411 119.903 120.400 -0.142 0.000 2.044 22 K HA -0.134 4.187 4.320 0.002 0.000 0.210 22 K C -0.376 176.173 176.600 -0.085 0.000 1.049 22 K CA 1.805 58.026 56.287 -0.110 0.000 0.927 22 K CB -1.911 30.533 32.500 -0.092 0.000 0.713 22 K HN 0.350 nan 8.250 nan 0.000 0.443 23 P HA -0.084 nan 4.420 nan 0.000 0.222 23 P C 0.738 178.020 177.300 -0.029 0.000 1.147 23 P CA 0.978 64.053 63.100 -0.041 0.000 0.790 23 P CB 0.073 31.759 31.700 -0.024 0.000 0.780 24 E N -1.326 118.846 120.200 -0.047 0.000 2.489 24 E HA 0.114 4.465 4.350 0.002 0.000 0.193 24 E C 1.350 177.903 176.600 -0.080 0.000 1.057 24 E CA 0.631 56.998 56.400 -0.054 0.000 0.866 24 E CB -0.502 29.165 29.700 -0.056 0.000 0.916 24 E HN 0.199 nan 8.360 nan 0.000 0.500 25 G N 1.382 110.135 108.800 -0.077 0.000 2.136 25 G HA2 -0.266 3.695 3.960 0.002 0.000 0.242 25 G HA3 -0.266 3.695 3.960 0.002 0.000 0.242 25 G C 0.180 175.026 174.900 -0.090 0.000 0.989 25 G CA 0.150 45.209 45.100 -0.070 0.000 0.682 25 G HN 0.196 nan 8.290 nan 0.000 0.522 26 L N 0.539 121.668 121.223 -0.156 0.000 2.334 26 L HA 0.556 4.897 4.340 0.002 0.000 0.275 26 L C 1.617 178.373 176.870 -0.190 0.000 1.036 26 L CA -0.108 54.578 54.840 -0.256 0.000 0.807 26 L CB 1.733 43.456 42.059 -0.558 0.000 1.231 26 L HN 0.234 nan 8.230 nan 0.000 0.438 27 S N -0.421 115.236 115.700 -0.072 0.000 2.535 27 S HA 0.104 4.575 4.470 0.002 0.000 0.214 27 S C -0.048 174.605 174.600 0.088 0.000 0.980 27 S CA -0.316 57.904 58.200 0.033 0.000 0.907 27 S CB -0.159 63.101 63.200 0.100 0.000 0.790 27 S HN 0.546 nan 8.310 nan 0.000 0.510 28 Y N -0.709 119.574 120.300 -0.028 0.000 2.598 28 Y HA 0.886 5.437 4.550 0.001 0.000 0.340 28 Y C -0.079 175.802 175.900 -0.032 0.000 1.038 28 Y CA -2.199 55.884 58.100 -0.027 0.000 1.100 28 Y CB 0.237 38.682 38.460 -0.025 0.000 1.281 28 Y HN 0.067 nan 8.280 nan 0.000 0.488 29 c N -0.294 118.329 118.600 0.037 0.000 3.205 29 c HA 0.994 5.566 4.570 0.002 0.000 0.372 29 c C 0.906 175.019 174.090 0.039 0.000 1.892 29 c CA -0.120 56.183 56.329 -0.043 0.000 1.516 29 c CB 0.937 43.425 42.510 -0.038 0.000 2.371 29 c HN 1.542 nan 8.230 nan 0.000 0.468 30 G N -0.062 108.740 108.800 0.004 0.000 2.632 30 G HA2 -0.114 3.847 3.960 0.002 0.000 0.224 30 G HA3 -0.114 3.847 3.960 0.002 0.000 0.224 30 G C 0.382 175.294 174.900 0.019 0.000 1.341 30 G CA 0.005 45.117 45.100 0.019 0.000 0.880 30 G HN 1.119 nan 8.290 nan 0.000 0.566 31 V N 1.699 121.629 119.914 0.026 0.000 2.332 31 V HA -0.123 3.998 4.120 0.002 0.000 0.248 31 V C 0.491 176.610 176.094 0.042 0.000 1.055 31 V CA 3.162 65.475 62.300 0.022 0.000 1.038 31 V CB -1.315 30.521 31.823 0.022 0.000 0.651 31 V HN 0.587 nan 8.190 nan 0.000 0.450 32 P HA -0.112 nan 4.420 nan 0.000 0.217 32 P C 1.716 179.139 177.300 0.204 0.000 1.150 32 P CA 1.851 65.039 63.100 0.147 0.000 0.832 32 P CB -0.131 31.666 31.700 0.162 0.000 0.787 33 A N -0.590 122.320 122.820 0.151 0.000 1.877 33 A HA -0.183 4.138 4.320 0.002 0.000 0.216 33 A C 2.353 179.874 177.584 -0.105 0.000 1.186 33 A CA 2.236 54.206 52.037 -0.112 0.000 0.620 33 A CB -1.576 17.273 19.000 -0.252 0.000 0.822 33 A HN 0.106 nan 8.150 nan 0.000 0.443 34 S N -0.015 115.640 115.700 -0.076 0.000 2.359 34 S HA -0.183 4.288 4.470 0.002 0.000 0.224 34 S C 1.950 176.453 174.600 -0.162 0.000 1.035 34 S CA 1.729 59.869 58.200 -0.101 0.000 1.018 34 S CB -0.284 62.871 63.200 -0.076 0.000 0.876 34 S HN 0.631 nan 8.310 nan 0.000 0.448 35 K N 0.513 120.832 120.400 -0.136 0.000 2.097 35 K HA -0.036 4.285 4.320 0.002 0.000 0.205 35 K C 2.269 178.613 176.600 -0.428 0.000 1.050 35 K CA 1.468 57.600 56.287 -0.257 0.000 0.938 35 K CB -0.473 32.009 32.500 -0.030 0.000 0.718 35 K HN 0.289 nan 8.250 nan 0.000 0.442 36 T N 1.854 116.283 114.554 -0.209 0.000 2.777 36 T HA -0.061 4.290 4.350 0.002 0.000 0.266 36 T C 1.957 176.516 174.700 -0.236 0.000 1.040 36 T CA 1.005 62.996 62.100 -0.182 0.000 1.141 36 T CB -0.146 68.713 68.868 -0.015 0.000 0.868 36 T HN 0.123 nan 8.240 nan 0.000 0.444 37 I N 1.361 121.809 120.570 -0.203 0.000 2.226 37 I HA -0.154 4.017 4.170 0.002 0.000 0.245 37 I C 2.872 178.879 176.117 -0.184 0.000 1.100 37 I CA 1.025 62.236 61.300 -0.148 0.000 1.374 37 I CB -0.421 37.538 38.000 -0.068 0.000 1.057 37 I HN 0.181 nan 8.210 nan 0.000 0.413 38 A N 0.202 122.816 122.820 -0.344 0.000 1.933 38 A HA -0.263 4.058 4.320 0.002 0.000 0.218 38 A C 2.312 179.545 177.584 -0.585 0.000 1.175 38 A CA 1.902 53.653 52.037 -0.477 0.000 0.628 38 A CB -0.609 17.879 19.000 -0.854 0.000 0.814 38 A HN 0.500 nan 8.150 nan 0.000 0.444 39 E N -0.424 119.264 120.200 -0.853 0.000 2.110 39 E HA -0.204 4.147 4.350 0.002 0.000 0.193 39 E C 2.146 178.640 176.600 -0.177 0.000 0.988 39 E CA 1.005 57.062 56.400 -0.571 0.000 0.804 39 E CB -0.065 29.346 29.700 -0.483 0.000 0.745 39 E HN 0.541 nan 8.360 nan 0.000 0.458 40 R N 0.274 120.679 120.500 -0.158 0.000 2.152 40 R HA -0.098 4.243 4.340 0.002 0.000 0.232 40 R C 1.132 177.419 176.300 -0.022 0.000 1.117 40 R CA 1.523 57.575 56.100 -0.081 0.000 0.981 40 R CB 0.146 30.380 30.300 -0.109 0.000 0.870 40 R HN 0.175 nan 8.270 nan 0.000 0.451 41 D N -0.555 119.863 120.400 0.030 0.000 2.360 41 D HA -0.028 4.613 4.640 0.002 0.000 0.210 41 D C 1.398 177.795 176.300 0.160 0.000 1.047 41 D CA 0.105 54.173 54.000 0.114 0.000 0.854 41 D CB 0.208 41.125 40.800 0.195 0.000 0.936 41 D HN 0.050 nan 8.370 nan 0.000 0.514 42 L N 1.313 122.654 121.223 0.197 0.000 2.042 42 L HA -0.157 4.184 4.340 0.002 0.000 0.210 42 L C 2.049 179.024 176.870 0.175 0.000 1.076 42 L CA 1.801 56.806 54.840 0.275 0.000 0.749 42 L CB -0.231 42.020 42.059 0.320 0.000 0.893 42 L HN -0.158 nan 8.230 nan 0.000 0.432 43 K N -0.996 119.470 120.400 0.110 0.000 2.026 43 K HA -0.170 4.151 4.320 0.002 0.000 0.208 43 K C 2.013 178.633 176.600 0.032 0.000 1.048 43 K CA 1.338 57.664 56.287 0.066 0.000 0.929 43 K CB -0.255 32.270 32.500 0.042 0.000 0.713 43 K HN 0.448 nan 8.250 nan 0.000 0.439 44 A N 1.000 123.846 122.820 0.042 0.000 1.902 44 A HA -0.211 4.110 4.320 0.002 0.000 0.217 44 A C 2.074 179.662 177.584 0.007 0.000 1.181 44 A CA 1.792 53.846 52.037 0.028 0.000 0.623 44 A CB -0.498 18.560 19.000 0.096 0.000 0.818 44 A HN 0.427 nan 8.150 nan 0.000 0.443 45 M N 0.019 119.661 119.600 0.070 0.000 2.159 45 M HA -0.135 4.346 4.480 0.002 0.000 0.263 45 M C 1.032 177.394 176.300 0.103 0.000 1.063 45 M CA 1.889 57.234 55.300 0.076 0.000 1.110 45 M CB -0.454 32.088 32.600 -0.097 0.000 1.374 45 M HN 0.332 nan 8.290 nan 0.000 0.411 46 D N -0.690 119.771 120.400 0.102 0.000 2.263 46 D HA -0.151 4.490 4.640 0.002 0.000 0.208 46 D C 2.003 178.261 176.300 -0.070 0.000 0.971 46 D CA 0.769 54.816 54.000 0.079 0.000 0.867 46 D CB -0.322 40.518 40.800 0.067 0.000 0.929 46 D HN 0.410 nan 8.370 nan 0.000 0.492 47 R N -0.612 119.741 120.500 -0.245 0.000 2.148 47 R HA -0.128 4.213 4.340 0.002 0.000 0.227 47 R C 0.825 176.817 176.300 -0.513 0.000 1.103 47 R CA 1.001 56.821 56.100 -0.466 0.000 0.983 47 R CB 0.061 29.910 30.300 -0.752 0.000 0.874 47 R HN 0.236 nan 8.270 nan 0.000 0.451 48 Y N -0.839 119.462 120.300 0.002 0.000 2.531 48 Y HA 0.221 4.772 4.550 0.002 0.000 0.249 48 Y C 1.490 177.403 175.900 0.021 0.000 1.168 48 Y CA -0.537 57.553 58.100 -0.017 0.000 1.226 48 Y CB 0.082 38.515 38.460 -0.045 0.000 1.177 48 Y HN -0.073 nan 8.280 nan 0.000 0.527 49 K N 0.571 121.049 120.400 0.130 0.000 2.044 49 K HA -0.202 4.119 4.320 0.002 0.000 0.210 49 K C 1.550 178.165 176.600 0.024 0.000 1.049 49 K CA 2.283 58.624 56.287 0.089 0.000 0.927 49 K CB -0.140 32.308 32.500 -0.087 0.000 0.713 49 K HN 0.230 nan 8.250 nan 0.000 0.443 50 T N 1.388 115.944 114.554 0.005 0.000 2.720 50 T HA -0.128 4.223 4.350 0.002 0.000 0.268 50 T C 1.846 176.557 174.700 0.018 0.000 1.037 50 T CA 1.673 63.771 62.100 -0.004 0.000 1.144 50 T CB -0.176 68.686 68.868 -0.010 0.000 0.864 50 T HN 0.218 nan 8.240 nan 0.000 0.444 51 I N 0.423 121.018 120.570 0.043 0.000 2.252 51 I HA -0.097 4.074 4.170 0.002 0.000 0.245 51 I C 2.275 178.411 176.117 0.033 0.000 1.102 51 I CA 1.200 62.520 61.300 0.033 0.000 1.385 51 I CB -0.403 37.619 38.000 0.036 0.000 1.064 51 I HN 0.206 nan 8.210 nan 0.000 0.414 52 I N 0.839 121.448 120.570 0.066 0.000 2.179 52 I HA -0.305 3.866 4.170 0.002 0.000 0.242 52 I C 2.470 178.626 176.117 0.065 0.000 1.088 52 I CA 1.609 62.951 61.300 0.070 0.000 1.357 52 I CB -0.378 37.707 38.000 0.142 0.000 1.051 52 I HN 0.171 nan 8.210 nan 0.000 0.409 53 K N 0.616 121.051 120.400 0.058 0.000 2.097 53 K HA -0.203 4.118 4.320 0.002 0.000 0.205 53 K C 2.165 178.778 176.600 0.021 0.000 1.050 53 K CA 1.138 57.446 56.287 0.034 0.000 0.938 53 K CB -0.109 32.386 32.500 -0.008 0.000 0.718 53 K HN 0.195 nan 8.250 nan 0.000 0.442 54 K N 0.978 121.387 120.400 0.015 0.000 2.025 54 K HA -0.113 4.208 4.320 0.002 0.000 0.207 54 K C 1.919 178.525 176.600 0.010 0.000 1.049 54 K CA 1.100 57.392 56.287 0.009 0.000 0.933 54 K CB 0.092 32.595 32.500 0.005 0.000 0.714 54 K HN -0.095 nan 8.250 nan 0.000 0.438 55 V N 0.661 120.579 119.914 0.007 0.000 2.427 55 V HA -0.148 3.973 4.120 0.002 0.000 0.248 55 V C 2.357 178.458 176.094 0.013 0.000 1.051 55 V CA 2.040 64.340 62.300 0.000 0.000 1.048 55 V CB -0.751 31.060 31.823 -0.019 0.000 0.666 55 V HN 0.611 nan 8.190 nan 0.000 0.456 56 G N -0.513 108.301 108.800 0.023 0.000 2.418 56 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 56 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 56 G C 1.507 176.435 174.900 0.047 0.000 1.158 56 G CA 0.597 45.721 45.100 0.039 0.000 0.771 56 G HN 0.462 nan 8.290 nan 0.000 0.545 57 E N 0.402 120.623 120.200 0.035 0.000 2.072 57 E HA -0.102 4.249 4.350 0.002 0.000 0.191 57 E C 2.327 178.947 176.600 0.032 0.000 0.985 57 E CA 0.932 57.351 56.400 0.032 0.000 0.801 57 E CB -0.225 29.487 29.700 0.020 0.000 0.750 57 E HN 0.527 nan 8.360 nan 0.000 0.452 58 K N 0.719 121.135 120.400 0.027 0.000 2.057 58 K HA -0.084 4.237 4.320 0.002 0.000 0.207 58 K C 1.892 178.516 176.600 0.040 0.000 1.049 58 K CA 0.975 57.277 56.287 0.025 0.000 0.931 58 K CB 0.015 32.525 32.500 0.015 0.000 0.714 58 K HN 0.069 nan 8.250 nan 0.000 0.440 59 L N -0.023 121.231 121.223 0.052 0.000 2.607 59 L HA 0.110 4.452 4.340 0.002 0.000 0.228 59 L C 0.648 177.611 176.870 0.155 0.000 1.123 59 L CA -0.449 54.441 54.840 0.085 0.000 0.890 59 L CB 0.134 42.226 42.059 0.056 0.000 1.103 59 L HN 0.373 nan 8.230 nan 0.000 0.468 60 c N 1.211 119.883 118.600 0.119 0.000 4.300 60 c HA -0.144 4.427 4.570 0.002 0.000 0.304 60 c C 0.401 174.627 174.090 0.227 0.000 1.367 60 c CA -0.223 56.184 56.329 0.131 0.000 2.032 60 c CB -2.248 40.310 42.510 0.081 0.000 1.285 60 c HN 0.290 nan 8.230 nan 0.000 0.737 61 V N 1.571 121.590 119.914 0.176 0.000 2.823 61 V HA 0.438 4.559 4.120 0.002 0.000 0.312 61 V C 0.240 176.397 176.094 0.105 0.000 1.072 61 V CA -0.607 61.794 62.300 0.168 0.000 0.937 61 V CB 2.079 33.947 31.823 0.074 0.000 1.013 61 V HN 0.450 nan 8.190 nan 0.000 0.430 62 E N 4.379 124.640 120.200 0.101 0.000 2.366 62 E HA 0.089 4.441 4.350 0.002 0.000 0.266 62 E C -1.749 174.900 176.600 0.081 0.000 1.015 62 E CA -1.264 55.190 56.400 0.089 0.000 0.906 62 E CB 0.999 30.754 29.700 0.092 0.000 0.979 62 E HN 0.415 nan 8.360 nan 0.000 0.443 63 P HA -0.241 nan 4.420 nan 0.000 0.218 63 P C 0.975 178.355 177.300 0.133 0.000 1.148 63 P CA 1.411 64.587 63.100 0.128 0.000 0.822 63 P CB 0.221 32.025 31.700 0.173 0.000 0.784 64 A N -0.723 122.193 122.820 0.160 0.000 1.940 64 A HA -0.180 4.141 4.320 0.002 0.000 0.219 64 A C 2.300 179.929 177.584 0.076 0.000 1.176 64 A CA 1.860 53.989 52.037 0.153 0.000 0.631 64 A CB -1.690 17.422 19.000 0.187 0.000 0.814 64 A HN 0.046 nan 8.150 nan 0.000 0.446 65 V N 0.203 120.147 119.914 0.051 0.000 2.358 65 V HA -0.255 3.866 4.120 0.002 0.000 0.246 65 V C 2.412 178.475 176.094 -0.051 0.000 1.047 65 V CA 1.942 64.246 62.300 0.007 0.000 1.035 65 V CB -0.686 31.142 31.823 0.007 0.000 0.658 65 V HN 0.580 nan 8.190 nan 0.000 0.452 66 I N 0.616 121.152 120.570 -0.057 0.000 2.163 66 I HA -0.260 3.911 4.170 0.002 0.000 0.243 66 I C 2.686 178.720 176.117 -0.138 0.000 1.085 66 I CA 1.608 62.850 61.300 -0.098 0.000 1.347 66 I CB -0.641 37.321 38.000 -0.063 0.000 1.044 66 I HN 0.294 nan 8.210 nan 0.000 0.408 67 A N 0.990 123.690 122.820 -0.200 0.000 1.902 67 A HA -0.120 4.201 4.320 0.002 0.000 0.217 67 A C 2.453 179.892 177.584 -0.242 0.000 1.181 67 A CA 1.881 53.654 52.037 -0.439 0.000 0.623 67 A CB -1.435 16.931 19.000 -1.056 0.000 0.818 67 A HN 0.467 nan 8.150 nan 0.000 0.443 68 G N -0.045 108.748 108.800 -0.011 0.000 2.418 68 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 68 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 68 G C 1.527 176.400 174.900 -0.045 0.000 1.158 68 G CA 1.129 46.281 45.100 0.087 0.000 0.771 68 G HN 0.481 nan 8.290 nan 0.000 0.545 69 I N 0.400 120.909 120.570 -0.102 0.000 2.202 69 I HA -0.109 4.062 4.170 0.002 0.000 0.242 69 I C 2.653 178.730 176.117 -0.068 0.000 1.091 69 I CA 0.779 62.005 61.300 -0.124 0.000 1.368 69 I CB -0.170 37.695 38.000 -0.225 0.000 1.058 69 I HN 0.143 nan 8.210 nan 0.000 0.410 70 I N -0.104 120.420 120.570 -0.077 0.000 2.286 70 I HA -0.318 3.853 4.170 0.002 0.000 0.248 70 I C 2.776 178.874 176.117 -0.032 0.000 1.115 70 I CA 1.380 62.652 61.300 -0.047 0.000 1.392 70 I CB -0.322 37.634 38.000 -0.073 0.000 1.065 70 I HN 0.228 nan 8.210 nan 0.000 0.418 71 S N 0.708 116.393 115.700 -0.024 0.000 2.356 71 S HA -0.244 4.227 4.470 0.002 0.000 0.223 71 S C 2.217 176.759 174.600 -0.096 0.000 1.032 71 S CA 1.636 59.856 58.200 0.032 0.000 1.005 71 S CB -0.149 63.154 63.200 0.171 0.000 0.867 71 S HN 0.280 nan 8.310 nan 0.000 0.449 72 R N 1.266 121.698 120.500 -0.114 0.000 2.075 72 R HA 0.063 4.404 4.340 0.002 0.000 0.232 72 R C 2.192 178.406 176.300 -0.143 0.000 1.126 72 R CA 1.838 57.834 56.100 -0.173 0.000 0.963 72 R CB -0.676 29.477 30.300 -0.245 0.000 0.858 72 R HN 0.357 nan 8.270 nan 0.000 0.435 73 E N -0.293 119.883 120.200 -0.041 0.000 2.072 73 E HA -0.054 4.297 4.350 0.002 0.000 0.190 73 E C 1.155 177.729 176.600 -0.043 0.000 0.982 73 E CA 1.739 58.154 56.400 0.026 0.000 0.803 73 E CB 0.073 29.846 29.700 0.121 0.000 0.755 73 E HN 0.497 nan 8.360 nan 0.000 0.453 74 S N -1.492 114.166 115.700 -0.070 0.000 2.911 74 S HA 0.074 4.545 4.470 0.002 0.000 0.261 74 S C -0.035 174.584 174.600 0.033 0.000 1.021 74 S CA -0.437 57.742 58.200 -0.035 0.000 1.222 74 S CB 0.029 63.232 63.200 0.006 0.000 1.171 74 S HN 0.160 nan 8.310 nan 0.000 0.669 75 H N 2.052 121.148 119.070 0.044 0.000 2.713 75 H HA -0.194 4.363 4.556 0.002 0.000 0.311 75 H C 1.074 176.448 175.328 0.076 0.000 1.175 75 H CA 0.762 56.839 56.048 0.048 0.000 1.143 75 H CB -2.079 27.705 29.762 0.035 0.000 1.434 75 H HN 1.523 nan 8.280 nan 0.000 0.418 76 A N -1.719 121.201 122.820 0.167 0.000 2.822 76 A HA -0.086 4.235 4.320 0.002 0.000 0.287 76 A C 2.109 179.867 177.584 0.289 0.000 1.479 76 A CA 2.068 54.226 52.037 0.201 0.000 0.779 76 A CB -1.709 17.417 19.000 0.210 0.000 1.022 76 A HN 2.163 nan 8.150 nan 0.000 0.532 77 G N -1.835 107.106 108.800 0.234 0.000 2.234 77 G HA2 -0.333 3.628 3.960 0.002 0.000 0.235 77 G HA3 -0.333 3.628 3.960 0.002 0.000 0.235 77 G C 0.846 175.834 174.900 0.146 0.000 0.997 77 G CA 1.057 46.328 45.100 0.285 0.000 0.623 77 G HN 1.045 nan 8.290 nan 0.000 0.514 78 K N -0.091 120.404 120.400 0.158 0.000 2.211 78 K HA 0.222 4.543 4.320 0.002 0.000 0.204 78 K C 2.127 178.764 176.600 0.061 0.000 1.047 78 K CA 1.377 57.725 56.287 0.101 0.000 0.935 78 K CB -0.035 32.522 32.500 0.095 0.000 0.728 78 K HN 0.347 nan 8.250 nan 0.000 0.452 79 V N 1.136 121.095 119.914 0.076 0.000 3.647 79 V HA 0.101 4.222 4.120 0.002 0.000 0.279 79 V C 0.243 176.328 176.094 -0.014 0.000 1.314 79 V CA 0.208 62.542 62.300 0.056 0.000 1.125 79 V CB -0.131 31.768 31.823 0.127 0.000 0.907 79 V HN 0.142 nan 8.190 nan 0.000 0.434 80 L N 0.563 121.732 121.223 -0.089 0.000 2.360 80 L HA 0.541 4.882 4.340 0.002 0.000 0.271 80 L C 0.054 176.787 176.870 -0.228 0.000 1.057 80 L CA -0.570 54.154 54.840 -0.192 0.000 0.803 80 L CB 0.838 42.670 42.059 -0.377 0.000 1.207 80 L HN -0.118 nan 8.230 nan 0.000 0.445 81 K N 2.771 123.067 120.400 -0.173 0.000 2.464 81 K HA 0.231 4.552 4.320 0.002 0.000 0.252 81 K C -0.543 175.975 176.600 -0.138 0.000 1.000 81 K CA -0.491 55.724 56.287 -0.119 0.000 0.951 81 K CB 0.886 33.382 32.500 -0.006 0.000 1.183 81 K HN 0.510 nan 8.250 nan 0.000 0.445 82 N N 1.786 120.291 118.700 -0.324 0.000 2.740 82 N HA -0.219 4.522 4.740 0.002 0.000 0.248 82 N C 0.745 175.898 175.510 -0.595 0.000 1.062 82 N CA 1.435 54.271 53.050 -0.355 0.000 0.704 82 N CB -1.081 37.420 38.487 0.022 0.000 0.968 82 N HN 1.006 nan 8.380 nan 0.000 0.547 83 G N -2.703 105.406 108.800 -1.151 0.000 2.205 83 G HA2 -0.331 3.630 3.960 0.002 0.000 0.261 83 G HA3 -0.331 3.630 3.960 0.002 0.000 0.261 83 G C -0.009 174.372 174.900 -0.865 0.000 0.980 83 G CA 0.443 44.862 45.100 -1.135 0.000 0.632 83 G HN 0.379 nan 8.290 nan 0.000 0.533 84 W N 1.116 122.301 121.300 -0.190 0.000 2.376 84 W HA 0.622 5.282 4.660 0.001 0.000 0.322 84 W C 1.051 177.528 176.519 -0.070 0.000 1.160 84 W CA -0.128 57.196 57.345 -0.036 0.000 1.218 84 W CB 0.985 30.459 29.460 0.023 0.000 1.205 84 W HN 0.394 nan 8.180 nan 0.000 0.559 85 G N 1.025 109.953 108.800 0.214 0.000 2.651 85 G HA2 0.029 3.990 3.960 0.002 0.000 0.260 85 G HA3 0.029 3.990 3.960 0.002 0.000 0.260 85 G C 0.478 175.457 174.900 0.132 0.000 1.216 85 G CA -0.219 44.953 45.100 0.120 0.000 0.913 85 G HN 0.625 nan 8.290 nan 0.000 0.535 86 D N -1.468 118.979 120.400 0.079 0.000 2.350 86 D HA -0.086 4.555 4.640 0.002 0.000 0.216 86 D C 1.737 178.069 176.300 0.053 0.000 0.968 86 D CA 0.645 54.681 54.000 0.061 0.000 0.894 86 D CB 0.082 40.906 40.800 0.041 0.000 0.909 86 D HN 0.386 nan 8.370 nan 0.000 0.520 87 R N -0.920 119.620 120.500 0.066 0.000 2.432 87 R HA 0.328 4.669 4.340 0.002 0.000 0.260 87 R C 1.188 177.514 176.300 0.043 0.000 0.935 87 R CA 0.360 56.485 56.100 0.043 0.000 1.080 87 R CB 0.580 30.902 30.300 0.035 0.000 1.155 87 R HN 0.234 nan 8.270 nan 0.000 0.531 88 G N 1.046 109.901 108.800 0.092 0.000 2.168 88 G HA2 -0.327 3.635 3.960 0.002 0.000 0.263 88 G HA3 -0.327 3.635 3.960 0.002 0.000 0.263 88 G C 0.637 175.615 174.900 0.130 0.000 0.977 88 G CA 0.723 45.853 45.100 0.050 0.000 0.659 88 G HN 0.335 nan 8.290 nan 0.000 0.533 89 N N 0.523 119.355 118.700 0.219 0.000 2.368 89 N HA 0.111 4.852 4.740 0.002 0.000 0.178 89 N C 1.533 177.282 175.510 0.399 0.000 1.021 89 N CA 1.099 54.298 53.050 0.248 0.000 0.875 89 N CB -0.194 38.371 38.487 0.131 0.000 1.020 89 N HN 0.580 nan 8.380 nan 0.000 0.433 90 G N 0.377 109.375 108.800 0.331 0.000 2.370 90 G HA2 0.399 4.360 3.960 0.002 0.000 0.272 90 G HA3 0.399 4.360 3.960 0.002 0.000 0.272 90 G C -1.283 173.738 174.900 0.200 0.000 1.208 90 G CA -0.196 45.052 45.100 0.247 0.000 0.856 90 G HN 0.075 nan 8.290 nan 0.000 0.500 91 F N 2.378 122.243 119.950 -0.141 0.000 2.495 91 F HA 0.668 5.196 4.527 0.002 0.000 0.327 91 F C 0.581 176.146 175.800 -0.392 0.000 1.103 91 F CA 0.479 58.144 58.000 -0.559 0.000 0.949 91 F CB 1.702 40.213 39.000 -0.815 0.000 1.142 91 F HN 1.189 nan 8.300 nan 0.000 0.457 92 G N 4.708 112.661 108.800 -1.411 0.000 2.829 92 G HA2 -0.247 3.714 3.960 0.002 0.000 0.628 92 G HA3 -0.247 3.714 3.960 0.002 0.000 0.628 92 G C 0.458 175.027 174.900 -0.552 0.000 1.412 92 G CA -0.367 43.945 45.100 -1.312 0.000 0.864 92 G HN 0.943 nan 8.290 nan 0.000 0.544 93 L N -0.387 120.607 121.223 -0.381 0.000 2.051 93 L HA -0.152 4.189 4.340 0.002 0.000 0.214 93 L C 3.011 179.939 176.870 0.096 0.000 1.076 93 L CA 2.439 57.243 54.840 -0.059 0.000 0.758 93 L CB -0.322 41.651 42.059 -0.143 0.000 0.890 93 L HN 0.626 nan 8.230 nan 0.000 0.433 94 M N -1.260 118.573 119.600 0.389 0.000 2.495 94 M HA 0.029 4.510 4.480 0.002 0.000 0.237 94 M C -0.086 176.393 176.300 0.298 0.000 1.131 94 M CA 0.140 55.606 55.300 0.277 0.000 1.032 94 M CB 0.420 33.120 32.600 0.168 0.000 1.513 94 M HN 0.162 nan 8.290 nan 0.000 0.488 95 Q N 0.542 120.464 119.800 0.204 0.000 2.453 95 Q HA -0.133 4.208 4.340 0.002 0.000 0.330 95 Q C -0.792 175.320 176.000 0.186 0.000 1.417 95 Q CA 0.405 56.293 55.803 0.141 0.000 0.902 95 Q CB -2.109 26.694 28.738 0.109 0.000 1.154 95 Q HN 0.292 nan 8.270 nan 0.000 0.395 96 V N 1.416 121.485 119.914 0.259 0.000 2.585 96 V HA -0.009 4.112 4.120 0.002 0.000 0.296 96 V C 0.932 177.150 176.094 0.206 0.000 1.035 96 V CA 0.160 62.581 62.300 0.203 0.000 1.084 96 V CB 1.038 33.007 31.823 0.243 0.000 0.953 96 V HN 0.270 nan 8.190 nan 0.000 0.483 97 D N 4.756 125.258 120.400 0.169 0.000 2.325 97 D HA 0.068 4.710 4.640 0.002 0.000 0.251 97 D C 1.263 177.682 176.300 0.199 0.000 1.196 97 D CA -0.338 53.766 54.000 0.173 0.000 0.866 97 D CB 1.161 42.024 40.800 0.105 0.000 1.101 97 D HN 0.719 nan 8.370 nan 0.000 0.476 98 K N 3.568 124.112 120.400 0.240 0.000 2.281 98 K HA -0.140 4.181 4.320 0.002 0.000 0.203 98 K C 1.198 177.863 176.600 0.109 0.000 1.046 98 K CA 0.889 57.301 56.287 0.209 0.000 0.938 98 K CB 0.130 32.804 32.500 0.290 0.000 0.737 98 K HN 0.268 nan 8.250 nan 0.000 0.458 99 R N 0.421 120.969 120.500 0.080 0.000 2.236 99 R HA 0.090 4.431 4.340 0.002 0.000 0.208 99 R C 1.543 177.831 176.300 -0.020 0.000 1.036 99 R CA 1.016 57.130 56.100 0.024 0.000 1.001 99 R CB 0.184 30.495 30.300 0.018 0.000 0.896 99 R HN 0.187 nan 8.270 nan 0.000 0.464 100 S N -1.029 114.657 115.700 -0.023 0.000 2.527 100 S HA 0.165 4.636 4.470 0.002 0.000 0.227 100 S C 0.110 174.447 174.600 -0.437 0.000 1.059 100 S CA 0.070 58.156 58.200 -0.190 0.000 0.919 100 S CB 0.416 63.548 63.200 -0.114 0.000 0.805 100 S HN 0.275 nan 8.310 nan 0.000 0.500 101 H N 0.795 119.883 119.070 0.030 0.000 2.865 101 H HA 0.303 4.861 4.556 0.002 0.000 0.362 101 H C -0.964 174.391 175.328 0.044 0.000 1.114 101 H CA -0.649 55.415 56.048 0.027 0.000 1.208 101 H CB 1.426 31.204 29.762 0.026 0.000 1.727 101 H HN 0.009 nan 8.280 nan 0.000 0.534 102 K N 3.610 124.091 120.400 0.136 0.000 2.383 102 K HA 0.171 4.492 4.320 0.002 0.000 0.286 102 K C -2.537 174.122 176.600 0.098 0.000 1.051 102 K CA -1.394 54.947 56.287 0.090 0.000 0.974 102 K CB 0.258 32.789 32.500 0.051 0.000 0.968 102 K HN 0.246 nan 8.250 nan 0.000 0.475 103 P HA 0.021 nan 4.420 nan 0.000 0.268 103 P C -1.200 176.111 177.300 0.018 0.000 1.204 103 P CA 0.062 63.201 63.100 0.064 0.000 0.768 103 P CB 0.728 32.365 31.700 -0.105 0.000 0.842 104 Q N 1.405 121.271 119.800 0.110 0.000 2.348 104 Q HA 0.619 4.960 4.340 0.002 0.000 0.271 104 Q C 0.395 176.496 176.000 0.169 0.000 1.067 104 Q CA -0.753 55.105 55.803 0.092 0.000 0.839 104 Q CB 1.922 30.704 28.738 0.073 0.000 1.354 104 Q HN 0.698 nan 8.270 nan 0.000 0.447 105 G N 0.880 109.754 108.800 0.123 0.000 2.796 105 G HA2 -0.253 3.708 3.960 0.002 0.000 0.226 105 G HA3 -0.253 3.708 3.960 0.002 0.000 0.226 105 G C -0.145 174.896 174.900 0.234 0.000 1.381 105 G CA -0.402 44.785 45.100 0.145 0.000 0.867 105 G HN 0.811 nan 8.290 nan 0.000 0.552 106 T N -1.172 113.481 114.554 0.165 0.000 2.868 106 T HA 0.393 4.744 4.350 0.002 0.000 0.292 106 T C 1.672 176.415 174.700 0.072 0.000 1.028 106 T CA 0.687 62.894 62.100 0.178 0.000 1.059 106 T CB 0.963 69.838 68.868 0.013 0.000 0.991 106 T HN 1.658 nan 8.240 nan 0.000 0.531 107 W N 2.742 123.937 121.300 -0.175 0.000 2.387 107 W HA -0.128 4.533 4.660 0.002 0.000 0.272 107 W C 0.472 176.572 176.519 -0.699 0.000 1.224 107 W CA 1.118 57.915 57.345 -0.914 0.000 1.210 107 W CB -0.982 27.834 29.460 -1.072 0.000 1.125 107 W HN 0.923 nan 8.180 nan 0.000 0.572 108 N N -0.302 117.653 118.700 -1.241 0.000 2.451 108 N HA 0.363 5.104 4.740 0.002 0.000 0.271 108 N C 0.379 175.495 175.510 -0.658 0.000 1.410 108 N CA -0.179 52.134 53.050 -1.229 0.000 0.884 108 N CB 0.243 37.516 38.487 -2.023 0.000 1.332 108 N HN -0.008 nan 8.380 nan 0.000 0.498 109 G N 0.340 108.932 108.800 -0.348 0.000 2.820 109 G HA2 0.131 4.092 3.960 0.002 0.000 0.291 109 G HA3 0.131 4.092 3.960 0.002 0.000 0.291 109 G C 0.190 175.042 174.900 -0.080 0.000 1.323 109 G CA -0.458 44.541 45.100 -0.169 0.000 1.055 109 G HN 0.171 nan 8.290 nan 0.000 0.520 110 E N -1.203 118.968 120.200 -0.047 0.000 2.110 110 E HA -0.139 4.212 4.350 0.002 0.000 0.193 110 E C 2.464 179.048 176.600 -0.026 0.000 0.988 110 E CA 1.082 57.462 56.400 -0.033 0.000 0.804 110 E CB -0.005 29.683 29.700 -0.019 0.000 0.745 110 E HN 0.202 nan 8.360 nan 0.000 0.458 111 V N 0.569 120.482 119.914 -0.002 0.000 2.295 111 V HA -0.273 3.848 4.120 0.002 0.000 0.246 111 V C 2.333 178.437 176.094 0.017 0.000 1.049 111 V CA 2.345 64.654 62.300 0.014 0.000 1.024 111 V CB -0.778 31.069 31.823 0.040 0.000 0.648 111 V HN 0.461 nan 8.190 nan 0.000 0.447 112 H N 0.264 119.324 119.070 -0.018 0.000 2.293 112 H HA -0.133 4.424 4.556 0.002 0.000 0.300 112 H C 2.047 177.354 175.328 -0.035 0.000 1.082 112 H CA 2.269 58.312 56.048 -0.008 0.000 1.308 112 H CB -0.313 29.415 29.762 -0.056 0.000 1.375 112 H HN 0.371 nan 8.280 nan 0.000 0.495 113 I N -0.037 120.343 120.570 -0.317 0.000 2.286 113 I HA -0.266 3.905 4.170 0.002 0.000 0.248 113 I C 2.177 178.163 176.117 -0.219 0.000 1.115 113 I CA 1.659 62.776 61.300 -0.305 0.000 1.392 113 I CB -0.428 37.489 38.000 -0.139 0.000 1.065 113 I HN 0.368 nan 8.210 nan 0.000 0.418 114 T N -0.132 114.339 114.554 -0.140 0.000 2.746 114 T HA -0.256 4.095 4.350 0.002 0.000 0.267 114 T C 1.840 176.478 174.700 -0.103 0.000 1.039 114 T CA 1.436 63.482 62.100 -0.090 0.000 1.142 114 T CB -0.232 68.606 68.868 -0.049 0.000 0.866 114 T HN 0.428 nan 8.240 nan 0.000 0.444 115 Q N 0.473 120.196 119.800 -0.128 0.000 2.020 115 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 115 Q C 2.601 178.520 176.000 -0.135 0.000 0.982 115 Q CA 1.761 57.496 55.803 -0.114 0.000 0.838 115 Q CB -0.582 28.114 28.738 -0.070 0.000 0.899 115 Q HN 0.547 nan 8.270 nan 0.000 0.423 116 G N -0.393 108.283 108.800 -0.207 0.000 2.440 116 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 116 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 116 G C 1.355 176.262 174.900 0.011 0.000 1.154 116 G CA 1.325 46.385 45.100 -0.066 0.000 0.767 116 G HN 0.408 nan 8.290 nan 0.000 0.552 117 T N 0.780 115.285 114.554 -0.081 0.000 2.821 117 T HA -0.081 4.270 4.350 0.002 0.000 0.267 117 T C 2.616 177.285 174.700 -0.052 0.000 1.046 117 T CA 1.657 63.714 62.100 -0.072 0.000 1.139 117 T CB -0.422 68.398 68.868 -0.080 0.000 0.871 117 T HN 0.271 nan 8.240 nan 0.000 0.454 118 T N 2.167 116.687 114.554 -0.056 0.000 2.746 118 T HA 0.042 4.393 4.350 0.002 0.000 0.267 118 T C 1.967 176.626 174.700 -0.067 0.000 1.039 118 T CA 0.830 62.895 62.100 -0.059 0.000 1.142 118 T CB -0.406 68.426 68.868 -0.059 0.000 0.866 118 T HN 0.316 nan 8.240 nan 0.000 0.444 119 I N 0.666 121.199 120.570 -0.061 0.000 2.208 119 I HA -0.160 4.011 4.170 0.002 0.000 0.245 119 I C 2.271 178.464 176.117 0.128 0.000 1.097 119 I CA 0.852 62.106 61.300 -0.076 0.000 1.363 119 I CB -0.311 37.614 38.000 -0.126 0.000 1.051 119 I HN 0.182 nan 8.210 nan 0.000 0.413 120 L N 0.678 122.054 121.223 0.255 0.000 2.017 120 L HA -0.209 4.133 4.340 0.002 0.000 0.208 120 L C 2.738 179.650 176.870 0.070 0.000 1.073 120 L CA 2.576 57.583 54.840 0.278 0.000 0.745 120 L CB -1.037 41.033 42.059 0.020 0.000 0.894 120 L HN 0.426 nan 8.230 nan 0.000 0.432 121 T N -4.177 110.312 114.554 -0.108 0.000 2.881 121 T HA -0.156 4.195 4.350 0.002 0.000 0.270 121 T C 1.605 176.230 174.700 -0.124 0.000 1.068 121 T CA 1.282 63.212 62.100 -0.284 0.000 1.131 121 T CB -0.648 68.024 68.868 -0.327 0.000 0.871 121 T HN 0.343 nan 8.240 nan 0.000 0.479 122 D N 0.633 120.978 120.400 -0.091 0.000 2.123 122 D HA 0.060 4.701 4.640 0.002 0.000 0.200 122 D C 1.627 177.867 176.300 -0.101 0.000 0.976 122 D CA 0.662 54.583 54.000 -0.130 0.000 0.831 122 D CB -0.449 40.200 40.800 -0.251 0.000 0.974 122 D HN 0.399 nan 8.370 nan 0.000 0.469 123 F N 0.894 120.862 119.950 0.029 0.000 2.186 123 F HA -0.006 4.522 4.527 0.003 0.000 0.299 123 F C 2.364 178.200 175.800 0.060 0.000 1.090 123 F CA 0.418 58.451 58.000 0.055 0.000 1.307 123 F CB -0.517 38.536 39.000 0.089 0.000 1.019 123 F HN -0.059 nan 8.300 nan 0.000 0.489 124 I N -0.155 120.536 120.570 0.202 0.000 2.179 124 I HA -0.321 3.850 4.170 0.002 0.000 0.242 124 I C 2.256 178.478 176.117 0.176 0.000 1.088 124 I CA 1.443 62.834 61.300 0.151 0.000 1.357 124 I CB -0.482 37.511 38.000 -0.012 0.000 1.051 124 I HN 0.063 nan 8.210 nan 0.000 0.409 125 K N 0.463 120.946 120.400 0.139 0.000 2.097 125 K HA -0.144 4.177 4.320 0.002 0.000 0.206 125 K C 2.276 178.937 176.600 0.103 0.000 1.049 125 K CA 1.198 57.571 56.287 0.143 0.000 0.933 125 K CB -0.145 32.424 32.500 0.115 0.000 0.717 125 K HN 0.263 nan 8.250 nan 0.000 0.442 126 R N 0.390 120.949 120.500 0.097 0.000 2.081 126 R HA -0.076 4.265 4.340 0.002 0.000 0.235 126 R C 2.136 178.485 176.300 0.082 0.000 1.131 126 R CA 1.023 57.171 56.100 0.081 0.000 0.960 126 R CB -0.221 30.148 30.300 0.114 0.000 0.856 126 R HN 0.138 nan 8.270 nan 0.000 0.436 127 I N 1.313 121.970 120.570 0.146 0.000 2.394 127 I HA -0.202 3.969 4.170 0.002 0.000 0.251 127 I C 2.202 178.382 176.117 0.105 0.000 1.136 127 I CA 1.348 62.743 61.300 0.159 0.000 1.425 127 I CB -1.035 37.116 38.000 0.251 0.000 1.079 127 I HN 0.228 nan 8.210 nan 0.000 0.425 128 Q N 0.600 120.474 119.800 0.122 0.000 2.124 128 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 128 Q C 2.092 178.108 176.000 0.026 0.000 0.977 128 Q CA 1.368 57.234 55.803 0.105 0.000 0.850 128 Q CB -0.045 28.773 28.738 0.134 0.000 0.901 128 Q HN 0.521 nan 8.270 nan 0.000 0.429 129 K N 0.448 120.847 120.400 -0.001 0.000 2.167 129 K HA -0.066 4.255 4.320 0.002 0.000 0.203 129 K C 1.931 178.447 176.600 -0.141 0.000 1.052 129 K CA 0.630 56.888 56.287 -0.049 0.000 0.956 129 K CB 0.050 32.530 32.500 -0.033 0.000 0.735 129 K HN 0.010 nan 8.250 nan 0.000 0.451 130 K N 0.283 120.555 120.400 -0.213 0.000 2.167 130 K HA -0.013 4.308 4.320 0.002 0.000 0.203 130 K C -0.288 175.808 176.600 -0.841 0.000 1.052 130 K CA 0.844 56.832 56.287 -0.498 0.000 0.956 130 K CB 0.312 32.494 32.500 -0.529 0.000 0.735 130 K HN -0.053 nan 8.250 nan 0.000 0.451 131 F N 0.426 120.138 119.950 -0.397 0.000 2.660 131 F HA 0.315 4.843 4.527 0.002 0.000 0.352 131 F C -2.175 173.424 175.800 -0.334 0.000 1.257 131 F CA -2.328 55.307 58.000 -0.608 0.000 1.200 131 F CB 1.716 39.736 39.000 -1.634 0.000 1.473 131 F HN -0.039 nan 8.300 nan 0.000 0.561 132 P HA -0.104 nan 4.420 nan 0.000 0.220 132 P C 1.509 178.864 177.300 0.091 0.000 1.148 132 P CA 1.215 64.330 63.100 0.026 0.000 0.803 132 P CB 0.323 32.023 31.700 0.000 0.000 0.782 133 S N -2.226 113.547 115.700 0.123 0.000 2.428 133 S HA -0.069 4.402 4.470 0.002 0.000 0.230 133 S C 0.556 175.335 174.600 0.298 0.000 1.014 133 S CA 0.426 58.739 58.200 0.188 0.000 0.957 133 S CB -0.602 62.723 63.200 0.209 0.000 0.784 133 S HN 0.155 nan 8.310 nan 0.000 0.499 134 W N 3.222 124.568 121.300 0.077 0.000 2.123 134 W HA 0.229 4.890 4.660 0.002 0.000 0.351 134 W C 1.214 177.734 176.519 0.002 0.000 1.292 134 W CA -1.112 56.236 57.345 0.004 0.000 1.263 134 W CB -0.648 28.825 29.460 0.021 0.000 1.165 134 W HN 0.053 nan 8.180 nan 0.000 0.590 135 T N -1.072 113.576 114.554 0.156 0.000 2.816 135 T HA 0.221 4.572 4.350 0.002 0.000 0.282 135 T C 1.109 175.894 174.700 0.141 0.000 0.993 135 T CA -0.466 61.689 62.100 0.092 0.000 0.994 135 T CB 1.106 69.974 68.868 0.000 0.000 1.025 135 T HN 0.403 nan 8.240 nan 0.000 0.529 136 K N 0.383 120.851 120.400 0.113 0.000 2.063 136 K HA -0.141 4.180 4.320 0.002 0.000 0.208 136 K C 1.868 178.560 176.600 0.153 0.000 1.048 136 K CA 1.933 58.302 56.287 0.137 0.000 0.928 136 K CB -0.172 32.383 32.500 0.093 0.000 0.713 136 K HN 0.627 nan 8.250 nan 0.000 0.442 137 D N 0.672 121.134 120.400 0.103 0.000 2.178 137 D HA -0.158 4.483 4.640 0.002 0.000 0.202 137 D C 1.910 178.282 176.300 0.120 0.000 0.974 137 D CA 1.126 55.185 54.000 0.097 0.000 0.841 137 D CB -0.037 40.793 40.800 0.050 0.000 0.953 137 D HN 0.346 nan 8.370 nan 0.000 0.478 138 Q N 0.447 120.294 119.800 0.078 0.000 2.119 138 Q HA -0.129 4.212 4.340 0.002 0.000 0.201 138 Q C 2.226 178.455 176.000 0.382 0.000 0.972 138 Q CA 0.923 56.769 55.803 0.071 0.000 0.847 138 Q CB -0.040 28.459 28.738 -0.399 0.000 0.903 138 Q HN 0.386 nan 8.270 nan 0.000 0.433 139 Q N 0.225 120.301 119.800 0.461 0.000 2.119 139 Q HA -0.161 4.180 4.340 0.002 0.000 0.201 139 Q C 2.087 178.299 176.000 0.354 0.000 0.972 139 Q CA 0.895 57.000 55.803 0.503 0.000 0.847 139 Q CB -0.133 28.834 28.738 0.381 0.000 0.903 139 Q HN 0.231 nan 8.270 nan 0.000 0.433 140 L N 1.383 122.771 121.223 0.275 0.000 2.042 140 L HA -0.203 4.138 4.340 0.002 0.000 0.210 140 L C 2.119 179.100 176.870 0.185 0.000 1.076 140 L CA 1.911 56.878 54.840 0.211 0.000 0.749 140 L CB -0.387 41.783 42.059 0.184 0.000 0.893 140 L HN 0.028 nan 8.230 nan 0.000 0.432 141 K N -0.993 119.525 120.400 0.195 0.000 2.057 141 K HA -0.105 4.216 4.320 0.002 0.000 0.206 141 K C 1.979 178.676 176.600 0.160 0.000 1.050 141 K CA 1.198 57.570 56.287 0.142 0.000 0.935 141 K CB -0.525 32.042 32.500 0.111 0.000 0.715 141 K HN 0.515 nan 8.250 nan 0.000 0.439 142 G N 0.109 109.079 108.800 0.282 0.000 2.418 142 G HA2 -0.211 3.751 3.960 0.002 0.000 0.217 142 G HA3 -0.211 3.751 3.960 0.002 0.000 0.217 142 G C 1.510 176.547 174.900 0.229 0.000 1.158 142 G CA 0.910 46.209 45.100 0.332 0.000 0.771 142 G HN 0.476 nan 8.290 nan 0.000 0.545 143 G N 1.125 110.064 108.800 0.231 0.000 2.446 143 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 143 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 143 G C 1.780 176.768 174.900 0.146 0.000 1.168 143 G CA 0.894 46.113 45.100 0.199 0.000 0.771 143 G HN 0.445 nan 8.290 nan 0.000 0.551 144 I N 0.592 121.243 120.570 0.136 0.000 2.226 144 I HA -0.162 4.010 4.170 0.002 0.000 0.245 144 I C 2.989 179.223 176.117 0.195 0.000 1.100 144 I CA 1.228 62.620 61.300 0.152 0.000 1.374 144 I CB -0.227 37.843 38.000 0.118 0.000 1.057 144 I HN 0.233 nan 8.210 nan 0.000 0.413 145 S N 0.476 116.258 115.700 0.136 0.000 2.368 145 S HA -0.171 4.300 4.470 0.002 0.000 0.225 145 S C 2.198 176.741 174.600 -0.096 0.000 1.030 145 S CA 1.437 59.688 58.200 0.085 0.000 0.999 145 S CB -0.206 63.031 63.200 0.061 0.000 0.844 145 S HN 0.486 nan 8.310 nan 0.000 0.459 146 A N -0.338 122.393 122.820 -0.148 0.000 2.015 146 A HA -0.044 4.277 4.320 0.002 0.000 0.219 146 A C 1.908 178.930 177.584 -0.937 0.000 1.163 146 A CA 1.408 53.182 52.037 -0.438 0.000 0.646 146 A CB -1.005 17.799 19.000 -0.327 0.000 0.806 146 A HN 0.751 nan 8.150 nan 0.000 0.448 147 Y N 0.986 120.822 120.300 -0.774 0.000 2.315 147 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 147 Y C 2.265 177.824 175.900 -0.569 0.000 1.154 147 Y CA 2.013 59.740 58.100 -0.621 0.000 1.229 147 Y CB -0.020 38.343 38.460 -0.162 0.000 0.980 147 Y HN 0.521 nan 8.280 nan 0.000 0.540 148 N N -0.525 117.807 118.700 -0.613 0.000 2.436 148 N HA -0.006 4.735 4.740 0.002 0.000 0.178 148 N C 1.331 176.578 175.510 -0.438 0.000 1.026 148 N CA 1.063 53.686 53.050 -0.712 0.000 0.880 148 N CB 0.126 37.863 38.487 -1.250 0.000 1.061 148 N HN 0.305 nan 8.380 nan 0.000 0.434 149 A N 0.013 122.615 122.820 -0.364 0.000 2.469 149 A HA 0.524 4.846 4.320 0.002 0.000 0.245 149 A C 0.605 178.078 177.584 -0.186 0.000 1.221 149 A CA 0.516 52.419 52.037 -0.223 0.000 0.946 149 A CB 0.087 19.001 19.000 -0.143 0.000 1.049 149 A HN 0.482 nan 8.150 nan 0.000 0.529 150 G N -1.883 106.737 108.800 -0.301 0.000 2.692 150 G HA2 0.279 4.240 3.960 0.002 0.000 0.686 150 G HA3 0.279 4.240 3.960 0.002 0.000 0.686 150 G C 0.747 175.600 174.900 -0.078 0.000 1.243 150 G CA -0.254 44.747 45.100 -0.166 0.000 0.782 150 G HN 1.371 nan 8.290 nan 0.000 0.625 151 A N 0.402 123.280 122.820 0.097 0.000 2.024 151 A HA 0.251 4.572 4.320 0.002 0.000 0.220 151 A C 2.784 180.428 177.584 0.100 0.000 1.164 151 A CA 2.561 54.682 52.037 0.142 0.000 0.643 151 A CB -0.650 18.490 19.000 0.233 0.000 0.806 151 A HN 2.398 nan 8.150 nan 0.000 0.451 152 G N -0.412 108.432 108.800 0.073 0.000 2.471 152 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 152 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 152 G C 1.328 176.262 174.900 0.057 0.000 1.125 152 G CA 1.089 46.222 45.100 0.055 0.000 0.775 152 G HN 0.612 nan 8.290 nan 0.000 0.548 153 N N -0.409 118.317 118.700 0.043 0.000 2.446 153 N HA -0.016 4.725 4.740 0.002 0.000 0.179 153 N C 0.435 175.993 175.510 0.080 0.000 1.054 153 N CA 0.022 53.095 53.050 0.039 0.000 0.905 153 N CB 0.199 38.684 38.487 -0.003 0.000 0.973 153 N HN 0.023 nan 8.380 nan 0.000 0.448 154 V N 1.937 121.928 119.914 0.129 0.000 2.338 154 V HA 0.235 4.356 4.120 0.002 0.000 0.255 154 V C 0.869 177.165 176.094 0.337 0.000 1.082 154 V CA -0.086 62.341 62.300 0.212 0.000 0.951 154 V CB 0.715 32.695 31.823 0.260 0.000 1.102 154 V HN 0.219 nan 8.190 nan 0.000 0.489 155 R N 2.211 122.882 120.500 0.285 0.000 2.307 155 R HA 0.245 4.586 4.340 0.002 0.000 0.200 155 R C 0.576 177.124 176.300 0.412 0.000 0.893 155 R CA 0.465 56.779 56.100 0.356 0.000 1.042 155 R CB 0.715 31.134 30.300 0.198 0.000 1.059 155 R HN 0.748 nan 8.270 nan 0.000 0.530 156 S N -2.288 113.571 115.700 0.266 0.000 2.643 156 S HA 0.136 4.607 4.470 0.002 0.000 0.270 156 S C -0.306 174.396 174.600 0.169 0.000 1.166 156 S CA -0.932 57.407 58.200 0.233 0.000 0.815 156 S CB 0.769 64.067 63.200 0.164 0.000 1.139 156 S HN 0.075 nan 8.310 nan 0.000 0.472 157 Y N 1.213 121.461 120.300 -0.085 0.000 2.206 157 Y HA 0.299 4.850 4.550 0.002 0.000 0.292 157 Y C 2.574 178.318 175.900 -0.260 0.000 1.123 157 Y CA 2.117 59.910 58.100 -0.512 0.000 1.142 157 Y CB -0.881 37.021 38.460 -0.929 0.000 1.006 157 Y HN 0.896 nan 8.280 nan 0.000 0.518 158 A N 0.404 123.132 122.820 -0.153 0.000 1.933 158 A HA -0.136 4.185 4.320 0.002 0.000 0.218 158 A C 2.016 179.512 177.584 -0.147 0.000 1.175 158 A CA 1.738 53.687 52.037 -0.147 0.000 0.628 158 A CB -0.421 18.567 19.000 -0.020 0.000 0.814 158 A HN 0.495 nan 8.150 nan 0.000 0.444 159 R N -0.617 119.833 120.500 -0.084 0.000 2.507 159 R HA 0.221 4.562 4.340 0.002 0.000 0.298 159 R C 1.829 178.103 176.300 -0.042 0.000 0.999 159 R CA 0.405 56.476 56.100 -0.049 0.000 1.082 159 R CB -0.171 30.128 30.300 -0.001 0.000 1.246 159 R HN 0.827 nan 8.270 nan 0.000 0.553 160 M N -0.670 118.880 119.600 -0.083 0.000 2.108 160 M HA -0.180 4.301 4.480 0.002 0.000 0.257 160 M C 0.555 176.843 176.300 -0.019 0.000 1.071 160 M CA 1.882 57.161 55.300 -0.035 0.000 1.093 160 M CB -0.221 32.341 32.600 -0.064 0.000 1.345 160 M HN -0.163 nan 8.290 nan 0.000 0.403 161 D N 1.235 121.612 120.400 -0.039 0.000 2.312 161 D HA 0.206 4.848 4.640 0.002 0.000 0.211 161 D C 0.659 176.965 176.300 0.010 0.000 0.964 161 D CA 0.541 54.541 54.000 -0.001 0.000 0.877 161 D CB -0.252 40.549 40.800 0.002 0.000 0.924 161 D HN 0.451 nan 8.370 nan 0.000 0.515 162 I N 0.112 120.683 120.570 0.001 0.000 2.587 162 I HA 0.129 4.301 4.170 0.002 0.000 0.284 162 I C 1.653 177.777 176.117 0.012 0.000 1.134 162 I CA 0.562 61.868 61.300 0.010 0.000 1.410 162 I CB 0.601 38.606 38.000 0.008 0.000 1.392 162 I HN 0.140 nan 8.210 nan 0.000 0.545 163 G N 3.688 112.496 108.800 0.013 0.000 2.278 163 G HA2 -0.236 3.725 3.960 0.002 0.000 0.210 163 G HA3 -0.236 3.725 3.960 0.002 0.000 0.210 163 G C 0.377 175.270 174.900 -0.011 0.000 1.000 163 G CA 0.028 45.130 45.100 0.003 0.000 0.635 163 G HN 0.692 nan 8.290 nan 0.000 0.495 164 T N -0.267 114.285 114.554 -0.004 0.000 2.754 164 T HA 0.519 4.870 4.350 0.002 0.000 0.286 164 T C 0.605 175.303 174.700 -0.004 0.000 0.997 164 T CA 0.651 62.738 62.100 -0.022 0.000 0.982 164 T CB 0.934 69.821 68.868 0.031 0.000 1.027 164 T HN 0.426 nan 8.240 nan 0.000 0.529 165 T N 1.922 116.456 114.554 -0.034 0.000 2.867 165 T HA 0.133 4.484 4.350 0.002 0.000 0.297 165 T C 0.271 174.952 174.700 -0.032 0.000 0.989 165 T CA 0.285 62.322 62.100 -0.105 0.000 1.159 165 T CB -0.413 68.338 68.868 -0.196 0.000 0.928 165 T HN 0.856 nan 8.240 nan 0.000 0.538 166 H N 1.354 120.449 119.070 0.041 0.000 3.211 166 H HA -0.149 4.408 4.556 0.002 0.000 0.240 166 H C 0.618 175.959 175.328 0.022 0.000 1.148 166 H CA 0.954 57.018 56.048 0.027 0.000 1.160 166 H CB -1.971 27.806 29.762 0.024 0.000 1.232 166 H HN 0.930 nan 8.280 nan 0.000 0.321 167 D N 0.051 120.527 120.400 0.128 0.000 2.811 167 D HA -0.180 4.461 4.640 0.002 0.000 0.231 167 D C 0.497 176.838 176.300 0.068 0.000 1.157 167 D CA 1.718 55.763 54.000 0.075 0.000 0.716 167 D CB -1.041 39.789 40.800 0.051 0.000 1.077 167 D HN 0.848 nan 8.370 nan 0.000 0.428 168 D N -2.487 117.972 120.400 0.099 0.000 2.640 168 D HA -0.045 4.596 4.640 0.002 0.000 0.282 168 D C 1.055 177.394 176.300 0.065 0.000 1.558 168 D CA -0.488 53.549 54.000 0.061 0.000 0.820 168 D CB -0.862 39.965 40.800 0.046 0.000 1.243 168 D HN 0.226 nan 8.370 nan 0.000 0.456 169 Y N 2.222 122.518 120.300 -0.006 0.000 2.014 169 Y HA -0.234 4.317 4.550 0.001 0.000 0.272 169 Y C 2.565 178.455 175.900 -0.017 0.000 1.164 169 Y CA 3.299 61.392 58.100 -0.013 0.000 1.114 169 Y CB -0.376 38.072 38.460 -0.020 0.000 0.961 169 Y HN 0.123 nan 8.280 nan 0.000 0.489 170 A N 0.144 123.050 122.820 0.143 0.000 1.933 170 A HA -0.205 4.116 4.320 0.002 0.000 0.218 170 A C 2.118 179.675 177.584 -0.046 0.000 1.175 170 A CA 1.745 53.808 52.037 0.044 0.000 0.628 170 A CB -0.810 18.231 19.000 0.068 0.000 0.814 170 A HN 0.642 nan 8.150 nan 0.000 0.444 171 N N 0.116 118.788 118.700 -0.046 0.000 2.084 171 N HA -0.182 4.560 4.740 0.002 0.000 0.190 171 N C 1.539 177.009 175.510 -0.067 0.000 1.030 171 N CA 1.793 54.811 53.050 -0.054 0.000 0.849 171 N CB -0.354 38.104 38.487 -0.048 0.000 1.012 171 N HN 0.587 nan 8.380 nan 0.000 0.423 172 D N 0.766 121.110 120.400 -0.094 0.000 2.084 172 D HA -0.069 4.572 4.640 0.002 0.000 0.196 172 D C 2.010 178.219 176.300 -0.151 0.000 0.985 172 D CA 0.613 54.543 54.000 -0.116 0.000 0.826 172 D CB -0.126 40.599 40.800 -0.125 0.000 0.978 172 D HN -0.076 nan 8.370 nan 0.000 0.456 173 V N 0.069 119.841 119.914 -0.236 0.000 2.343 173 V HA -0.206 3.915 4.120 0.002 0.000 0.247 173 V C 2.715 178.754 176.094 -0.092 0.000 1.051 173 V CA 1.294 63.465 62.300 -0.214 0.000 1.036 173 V CB -0.364 31.260 31.823 -0.331 0.000 0.654 173 V HN 0.136 nan 8.190 nan 0.000 0.451 174 V N 0.181 120.057 119.914 -0.065 0.000 2.343 174 V HA -0.262 3.859 4.120 0.002 0.000 0.247 174 V C 2.661 178.752 176.094 -0.006 0.000 1.051 174 V CA 2.038 64.328 62.300 -0.016 0.000 1.036 174 V CB -1.015 30.806 31.823 -0.004 0.000 0.654 174 V HN 0.573 nan 8.190 nan 0.000 0.451 175 A N -0.074 122.731 122.820 -0.024 0.000 1.898 175 A HA -0.195 4.126 4.320 0.002 0.000 0.216 175 A C 2.369 179.940 177.584 -0.022 0.000 1.181 175 A CA 1.610 53.638 52.037 -0.015 0.000 0.620 175 A CB -0.455 18.528 19.000 -0.027 0.000 0.819 175 A HN 0.506 nan 8.150 nan 0.000 0.442 176 R N -0.453 120.013 120.500 -0.057 0.000 2.081 176 R HA -0.081 4.261 4.340 0.002 0.000 0.235 176 R C 2.473 178.745 176.300 -0.047 0.000 1.131 176 R CA 1.188 57.222 56.100 -0.110 0.000 0.960 176 R CB -0.502 29.759 30.300 -0.066 0.000 0.856 176 R HN 0.509 nan 8.270 nan 0.000 0.436 177 A N 1.362 124.220 122.820 0.064 0.000 1.902 177 A HA -0.221 4.100 4.320 0.002 0.000 0.217 177 A C 2.080 179.738 177.584 0.122 0.000 1.181 177 A CA 1.256 53.380 52.037 0.145 0.000 0.623 177 A CB -0.417 18.636 19.000 0.089 0.000 0.818 177 A HN 0.328 nan 8.150 nan 0.000 0.443 178 Q N -2.097 117.748 119.800 0.075 0.000 2.135 178 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 178 Q C 1.958 178.005 176.000 0.078 0.000 0.981 178 Q CA 1.845 57.690 55.803 0.070 0.000 0.856 178 Q CB -0.356 28.413 28.738 0.052 0.000 0.902 178 Q HN 0.863 nan 8.270 nan 0.000 0.425 179 Y N -0.212 120.047 120.300 -0.068 0.000 2.133 179 Y HA -0.294 4.257 4.550 0.002 0.000 0.287 179 Y C 1.632 177.537 175.900 0.008 0.000 1.134 179 Y CA 1.559 59.603 58.100 -0.093 0.000 1.133 179 Y CB -0.284 37.981 38.460 -0.325 0.000 0.987 179 Y HN 0.068 nan 8.280 nan 0.000 0.502 180 Y N 0.658 121.086 120.300 0.213 0.000 2.274 180 Y HA -0.194 4.358 4.550 0.002 0.000 0.290 180 Y C 2.418 178.440 175.900 0.202 0.000 1.145 180 Y CA 1.246 59.444 58.100 0.163 0.000 1.203 180 Y CB -0.559 37.858 38.460 -0.071 0.000 0.984 180 Y HN 0.039 nan 8.280 nan 0.000 0.533 181 K N 0.135 120.679 120.400 0.239 0.000 2.103 181 K HA -0.156 4.166 4.320 0.002 0.000 0.207 181 K C 1.619 178.258 176.600 0.064 0.000 1.048 181 K CA 1.182 57.562 56.287 0.155 0.000 0.930 181 K CB -0.138 32.418 32.500 0.094 0.000 0.716 181 K HN 0.410 nan 8.250 nan 0.000 0.444 182 Q N -0.526 119.266 119.800 -0.013 0.000 2.451 182 Q HA -0.025 4.316 4.340 0.002 0.000 0.206 182 Q C 0.295 176.030 176.000 -0.442 0.000 0.947 182 Q CA 0.634 56.313 55.803 -0.206 0.000 0.937 182 Q CB 0.365 28.945 28.738 -0.264 0.000 1.025 182 Q HN 0.470 nan 8.270 nan 0.000 0.511 183 H N -0.993 118.026 119.070 -0.086 0.000 2.587 183 H HA 0.307 4.864 4.556 0.002 0.000 0.245 183 H C 0.516 175.916 175.328 0.120 0.000 1.238 183 H CA 0.314 56.355 56.048 -0.012 0.000 0.963 183 H CB 0.858 30.563 29.762 -0.095 0.000 1.904 183 H HN 0.326 nan 8.280 nan 0.000 0.584 184 G N 0.428 109.278 108.800 0.084 0.000 2.176 184 G HA2 -0.261 3.700 3.960 0.002 0.000 0.232 184 G HA3 -0.261 3.700 3.960 0.002 0.000 0.232 184 G C -0.477 174.266 174.900 -0.262 0.000 0.986 184 G CA -0.267 44.782 45.100 -0.086 0.000 0.643 184 G HN 0.338 nan 8.290 nan 0.000 0.522 185 Y N 0.000 120.346 120.300 0.077 0.000 2.660 185 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 185 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 185 Y CB 0.000 38.516 38.460 0.094 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758