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 1zvf_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMFNTTPINI DKWLKENEGL LKPPVNNYCL HKGGFTVMIV GGPNERTDYH DATA SEQUENCE INPTPEWFYQ KKGSMLLKVV DETDAEPKFI DIIINEGDSY LLPGNVPHSP DATA SEQUENCE VRFADTVGIV VEQDRPGGEN DKIRWYCSHC RQVVHESELQ MLDLGTQVKE DATA SEQUENCE AILDFENDVE KRTCFHCKTL NYARPQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.357 177.584 -0.379 0.000 1.274 0 A CA 0.000 51.617 52.037 -0.700 0.000 0.836 0 A CB 0.000 18.717 19.000 -0.471 0.000 0.831 1 M N 1.192 120.639 119.600 -0.255 0.000 2.431 1 M HA 0.271 4.751 4.480 -0.001 0.000 0.237 1 M C -0.246 176.115 176.300 0.101 0.000 1.130 1 M CA 0.609 55.898 55.300 -0.017 0.000 1.002 1 M CB -0.339 32.306 32.600 0.076 0.000 1.524 1 M HN 0.757 nan 8.290 nan 0.000 0.482 2 F N -2.260 117.694 119.950 0.008 0.000 2.631 2 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 2 F C -0.251 175.560 175.800 0.017 0.000 1.067 2 F CA -2.131 55.875 58.000 0.010 0.000 0.969 2 F CB 0.137 39.138 39.000 0.001 0.000 1.332 2 F HN -0.192 nan 8.300 nan 0.000 0.490 3 N N -0.012 118.789 118.700 0.169 0.000 2.468 3 N HA 0.219 4.959 4.740 -0.001 0.000 0.265 3 N C 0.336 175.895 175.510 0.083 0.000 1.199 3 N CA 0.507 53.606 53.050 0.082 0.000 0.928 3 N CB 0.831 39.400 38.487 0.137 0.000 1.059 3 N HN 0.848 nan 8.380 nan 0.000 0.467 4 T N -1.189 113.347 114.554 -0.030 0.000 3.129 4 T HA 0.183 4.532 4.350 -0.001 0.000 0.267 4 T C -0.159 174.558 174.700 0.028 0.000 1.018 4 T CA -0.370 61.730 62.100 -0.001 0.000 0.903 4 T CB -0.284 68.531 68.868 -0.088 0.000 1.067 4 T HN 0.322 nan 8.240 nan 0.000 0.549 5 T N 4.764 119.348 114.554 0.051 0.000 2.874 5 T HA 0.501 4.851 4.350 -0.001 0.000 0.321 5 T C -2.686 172.076 174.700 0.104 0.000 1.075 5 T CA -1.137 61.001 62.100 0.064 0.000 0.966 5 T CB 1.321 70.223 68.868 0.058 0.000 1.001 5 T HN 0.151 nan 8.240 nan 0.000 0.476 6 P HA 0.369 nan 4.420 nan 0.000 0.272 6 P C -0.608 176.775 177.300 0.139 0.000 1.240 6 P CA -0.514 62.658 63.100 0.120 0.000 0.791 6 P CB 0.640 32.388 31.700 0.079 0.000 0.978 7 I N 1.375 122.044 120.570 0.166 0.000 2.389 7 I HA 0.227 4.397 4.170 -0.001 0.000 0.288 7 I C 0.555 176.745 176.117 0.122 0.000 0.999 7 I CA -0.606 60.776 61.300 0.136 0.000 1.129 7 I CB 1.073 39.124 38.000 0.086 0.000 1.288 7 I HN 0.283 nan 8.210 nan 0.000 0.444 8 N N 6.348 125.125 118.700 0.128 0.000 2.420 8 N HA 0.191 4.931 4.740 -0.001 0.000 0.262 8 N C 0.881 176.490 175.510 0.165 0.000 1.144 8 N CA 0.030 53.154 53.050 0.124 0.000 0.952 8 N CB 1.033 39.585 38.487 0.107 0.000 1.081 8 N HN 0.616 nan 8.380 nan 0.000 0.480 9 I N 2.886 123.541 120.570 0.142 0.000 2.286 9 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 9 I C 1.683 177.937 176.117 0.228 0.000 1.104 9 I CA 0.834 62.233 61.300 0.165 0.000 1.397 9 I CB -0.059 38.001 38.000 0.100 0.000 1.072 9 I HN 0.564 nan 8.210 nan 0.000 0.417 10 D N 1.017 121.513 120.400 0.161 0.000 2.116 10 D HA -0.261 4.378 4.640 -0.001 0.000 0.193 10 D C 2.045 178.418 176.300 0.122 0.000 0.998 10 D CA 1.410 55.489 54.000 0.132 0.000 0.836 10 D CB -0.214 40.642 40.800 0.094 0.000 0.951 10 D HN 0.340 nan 8.370 nan 0.000 0.449 11 K N -0.072 120.401 120.400 0.123 0.000 2.103 11 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 11 K C 2.115 178.775 176.600 0.099 0.000 1.052 11 K CA 0.618 56.958 56.287 0.089 0.000 0.945 11 K CB -0.165 32.383 32.500 0.081 0.000 0.722 11 K HN 0.150 nan 8.250 nan 0.000 0.443 12 W N 1.630 122.923 121.300 -0.011 0.000 2.363 12 W HA -0.195 4.465 4.660 -0.000 0.000 0.296 12 W C 1.447 177.931 176.519 -0.058 0.000 1.212 12 W CA 1.255 58.575 57.345 -0.042 0.000 1.260 12 W CB -0.132 29.305 29.460 -0.039 0.000 1.131 12 W HN 0.006 nan 8.180 nan 0.000 0.530 13 L N 0.790 122.170 121.223 0.262 0.000 1.994 13 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 13 L C 2.751 179.545 176.870 -0.125 0.000 1.071 13 L CA 1.953 56.851 54.840 0.097 0.000 0.745 13 L CB -1.035 41.151 42.059 0.212 0.000 0.892 13 L HN -0.082 nan 8.230 nan 0.000 0.431 14 K N 0.225 120.584 120.400 -0.069 0.000 2.074 14 K HA -0.260 4.060 4.320 -0.001 0.000 0.209 14 K C 1.910 178.404 176.600 -0.176 0.000 1.048 14 K CA 1.924 58.155 56.287 -0.094 0.000 0.926 14 K CB 0.023 32.494 32.500 -0.048 0.000 0.713 14 K HN 0.371 nan 8.250 nan 0.000 0.444 15 E N -0.347 119.698 120.200 -0.260 0.000 2.076 15 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 15 E C 0.458 176.775 176.600 -0.473 0.000 0.979 15 E CA 1.217 57.422 56.400 -0.326 0.000 0.807 15 E CB 0.161 29.660 29.700 -0.335 0.000 0.761 15 E HN 0.413 nan 8.360 nan 0.000 0.454 16 N N -0.108 118.117 118.700 -0.792 0.000 2.365 16 N HA 0.043 4.783 4.740 -0.001 0.000 0.257 16 N C 0.449 175.501 175.510 -0.764 0.000 1.287 16 N CA -0.089 52.380 53.050 -0.969 0.000 0.882 16 N CB 0.707 38.139 38.487 -1.758 0.000 1.250 16 N HN 0.034 nan 8.380 nan 0.000 0.507 17 E N 1.127 121.063 120.200 -0.440 0.000 2.114 17 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 17 E C 1.935 178.468 176.600 -0.111 0.000 1.008 17 E CA 1.509 57.793 56.400 -0.193 0.000 0.810 17 E CB -0.080 29.555 29.700 -0.110 0.000 0.739 17 E HN 0.520 nan 8.360 nan 0.000 0.456 18 G N 0.698 109.419 108.800 -0.132 0.000 2.471 18 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 18 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 18 G C 1.501 176.380 174.900 -0.035 0.000 1.125 18 G CA 0.281 45.340 45.100 -0.069 0.000 0.775 18 G HN 0.202 nan 8.290 nan 0.000 0.548 19 L N -0.121 121.064 121.223 -0.064 0.000 2.191 19 L HA 0.028 4.367 4.340 -0.001 0.000 0.212 19 L C 2.416 179.364 176.870 0.130 0.000 1.103 19 L CA 0.535 55.399 54.840 0.040 0.000 0.769 19 L CB -0.248 41.831 42.059 0.033 0.000 0.908 19 L HN 0.222 nan 8.230 nan 0.000 0.438 20 L N -0.640 120.660 121.223 0.127 0.000 2.591 20 L HA 0.030 4.369 4.340 -0.001 0.000 0.228 20 L C 0.771 177.695 176.870 0.089 0.000 1.133 20 L CA 0.074 55.004 54.840 0.150 0.000 0.880 20 L CB -0.257 41.912 42.059 0.183 0.000 1.033 20 L HN 0.155 nan 8.230 nan 0.000 0.450 21 K N 0.944 121.381 120.400 0.062 0.000 2.355 21 K HA 0.158 4.478 4.320 -0.001 0.000 0.270 21 K C -2.193 174.435 176.600 0.046 0.000 1.003 21 K CA -1.728 54.585 56.287 0.044 0.000 0.957 21 K CB -0.033 32.484 32.500 0.028 0.000 0.939 21 K HN -0.193 nan 8.250 nan 0.000 0.482 22 P HA -0.062 nan 4.420 nan 0.000 0.267 22 P C -1.892 175.430 177.300 0.035 0.000 1.201 22 P CA -0.708 62.413 63.100 0.035 0.000 0.775 22 P CB 0.094 31.812 31.700 0.029 0.000 0.854 23 P HA 0.026 nan 4.420 nan 0.000 0.230 23 P C -0.257 177.068 177.300 0.041 0.000 1.168 23 P CA 0.765 63.888 63.100 0.037 0.000 0.793 23 P CB 0.407 32.130 31.700 0.038 0.000 0.851 24 V N 4.225 124.168 119.914 0.049 0.000 2.284 24 V HA 0.114 4.234 4.120 -0.001 0.000 0.260 24 V C 1.327 177.465 176.094 0.074 0.000 1.084 24 V CA -0.395 61.939 62.300 0.057 0.000 0.894 24 V CB 0.022 31.884 31.823 0.064 0.000 1.119 24 V HN 0.231 nan 8.190 nan 0.000 0.484 25 N N 3.260 121.997 118.700 0.062 0.000 2.336 25 N HA -0.019 4.721 4.740 -0.001 0.000 0.189 25 N C 0.024 175.588 175.510 0.089 0.000 1.113 25 N CA -0.120 52.972 53.050 0.070 0.000 0.858 25 N CB 0.317 38.830 38.487 0.042 0.000 0.970 25 N HN 0.679 nan 8.380 nan 0.000 0.471 26 N N -0.006 118.746 118.700 0.087 0.000 2.372 26 N HA 0.099 4.839 4.740 -0.001 0.000 0.285 26 N C -1.777 173.809 175.510 0.127 0.000 1.008 26 N CA -0.623 52.475 53.050 0.080 0.000 0.880 26 N CB 1.232 39.733 38.487 0.023 0.000 1.239 26 N HN 0.105 nan 8.380 nan 0.000 0.484 27 Y N 0.894 121.199 120.300 0.009 0.000 2.409 27 Y HA 0.436 4.986 4.550 -0.001 0.000 0.339 27 Y C -0.620 175.221 175.900 -0.099 0.000 1.033 27 Y CA -1.094 57.010 58.100 0.007 0.000 1.094 27 Y CB 1.483 40.015 38.460 0.120 0.000 1.210 27 Y HN 0.752 nan 8.280 nan 0.000 0.456 28 C N 8.698 127.486 119.300 -0.853 0.000 2.203 28 C HA 0.340 4.800 4.460 -0.001 0.000 0.325 28 C C 1.040 175.641 174.990 -0.648 0.000 1.156 28 C CA -0.577 58.097 59.018 -0.573 0.000 1.597 28 C CB -1.866 25.640 27.740 -0.390 0.000 2.148 28 C HN 1.135 nan 8.230 nan 0.000 0.472 29 L N 4.537 125.506 121.223 -0.424 0.000 2.131 29 L HA 0.133 4.473 4.340 -0.001 0.000 0.206 29 L C 0.879 177.369 176.870 -0.633 0.000 1.087 29 L CA 1.120 55.656 54.840 -0.507 0.000 0.767 29 L CB -0.318 41.358 42.059 -0.639 0.000 0.917 29 L HN 0.672 nan 8.230 nan 0.000 0.441 30 H N -0.480 118.551 119.070 -0.065 0.000 2.865 30 H HA 0.507 5.063 4.556 -0.001 0.000 0.362 30 H C -0.994 174.327 175.328 -0.011 0.000 1.114 30 H CA -0.708 55.331 56.048 -0.014 0.000 1.208 30 H CB 1.896 31.669 29.762 0.019 0.000 1.727 30 H HN -0.050 nan 8.280 nan 0.000 0.534 31 K N 0.550 121.021 120.400 0.117 0.000 2.385 31 K HA 0.593 4.913 4.320 -0.001 0.000 0.248 31 K C -0.487 176.154 176.600 0.069 0.000 0.955 31 K CA -0.769 55.560 56.287 0.071 0.000 0.816 31 K CB 2.836 35.348 32.500 0.020 0.000 1.250 31 K HN 0.925 nan 8.250 nan 0.000 0.434 32 G N 0.666 109.492 108.800 0.043 0.000 2.949 32 G HA2 0.276 4.236 3.960 -0.001 0.000 0.658 32 G HA3 0.276 4.236 3.960 -0.001 0.000 0.658 32 G C 0.402 175.277 174.900 -0.042 0.000 1.194 32 G CA 0.042 45.144 45.100 0.004 0.000 1.204 32 G HN 0.978 nan 8.290 nan 0.000 0.524 33 G N 0.759 109.508 108.800 -0.084 0.000 3.909 33 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 33 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 33 G C 0.334 175.092 174.900 -0.236 0.000 1.404 33 G CA 0.914 45.883 45.100 -0.218 0.000 0.905 33 G HN 1.580 nan 8.290 nan 0.000 0.589 34 F N 2.174 122.110 119.950 -0.023 0.000 2.480 34 F HA 0.681 5.207 4.527 -0.001 0.000 0.329 34 F C 0.498 176.299 175.800 0.001 0.000 1.091 34 F CA -0.605 57.386 58.000 -0.015 0.000 0.972 34 F CB 2.247 41.232 39.000 -0.025 0.000 1.150 34 F HN 0.017 nan 8.300 nan 0.000 0.467 35 T N 3.450 118.139 114.554 0.225 0.000 2.753 35 T HA 0.480 4.829 4.350 -0.001 0.000 0.297 35 T C -0.541 174.203 174.700 0.074 0.000 0.981 35 T CA -0.455 61.710 62.100 0.108 0.000 0.956 35 T CB 0.645 69.545 68.868 0.054 0.000 0.936 35 T HN 0.224 nan 8.240 nan 0.000 0.463 36 V N 5.986 125.943 119.914 0.072 0.000 2.328 36 V HA 0.478 4.598 4.120 -0.001 0.000 0.278 36 V C 0.030 176.099 176.094 -0.041 0.000 1.021 36 V CA -0.573 61.756 62.300 0.048 0.000 0.838 36 V CB 0.968 32.900 31.823 0.182 0.000 0.999 36 V HN 0.824 nan 8.190 nan 0.000 0.447 37 M N 5.128 124.689 119.600 -0.065 0.000 2.598 37 M HA 0.611 5.091 4.480 -0.001 0.000 0.317 37 M C -0.883 175.361 176.300 -0.095 0.000 1.179 37 M CA -0.620 54.619 55.300 -0.102 0.000 0.936 37 M CB 2.944 35.492 32.600 -0.087 0.000 1.713 37 M HN 0.548 nan 8.290 nan 0.000 0.460 38 I N 2.401 122.905 120.570 -0.109 0.000 2.404 38 I HA 0.612 4.782 4.170 -0.001 0.000 0.293 38 I C -1.483 174.628 176.117 -0.010 0.000 0.992 38 I CA -0.705 60.534 61.300 -0.101 0.000 1.149 38 I CB 1.221 39.057 38.000 -0.272 0.000 1.315 38 I HN 0.416 nan 8.210 nan 0.000 0.446 39 V N 6.791 126.711 119.914 0.011 0.000 2.623 39 V HA 0.673 4.792 4.120 -0.001 0.000 0.304 39 V C 0.382 176.502 176.094 0.044 0.000 1.054 39 V CA -0.445 61.876 62.300 0.035 0.000 0.882 39 V CB 1.028 32.858 31.823 0.013 0.000 1.002 39 V HN 0.870 nan 8.190 nan 0.000 0.424 40 G N 2.080 110.918 108.800 0.063 0.000 2.736 40 G HA2 0.914 4.873 3.960 -0.001 0.000 0.229 40 G HA3 0.914 4.873 3.960 -0.001 0.000 0.229 40 G C -0.096 174.819 174.900 0.025 0.000 1.380 40 G CA -0.251 44.881 45.100 0.054 0.000 1.040 40 G HN 1.226 nan 8.290 nan 0.000 0.568 41 G N -1.496 107.320 108.800 0.027 0.000 2.682 41 G HA2 0.677 4.637 3.960 -0.001 0.000 0.303 41 G HA3 0.677 4.637 3.960 -0.001 0.000 0.303 41 G C -3.175 171.744 174.900 0.031 0.000 1.341 41 G CA -0.791 44.312 45.100 0.006 0.000 0.784 41 G HN 0.554 nan 8.290 nan 0.000 0.497 42 P HA 0.322 nan 4.420 nan 0.000 0.275 42 P C -1.076 176.211 177.300 -0.021 0.000 1.228 42 P CA -0.226 62.879 63.100 0.008 0.000 0.786 42 P CB 1.481 33.211 31.700 0.050 0.000 0.927 43 N N 0.785 119.439 118.700 -0.076 0.000 2.542 43 N HA 0.244 4.983 4.740 -0.001 0.000 0.288 43 N C -1.496 173.955 175.510 -0.098 0.000 1.115 43 N CA -0.498 52.516 53.050 -0.061 0.000 0.924 43 N CB 1.623 40.085 38.487 -0.042 0.000 1.526 43 N HN 0.462 nan 8.380 nan 0.000 0.515 44 E N 1.454 121.621 120.200 -0.056 0.000 2.429 44 E HA 0.698 5.047 4.350 -0.001 0.000 0.276 44 E C -1.117 175.478 176.600 -0.007 0.000 0.953 44 E CA -0.969 55.396 56.400 -0.059 0.000 0.787 44 E CB 2.325 31.984 29.700 -0.067 0.000 1.307 44 E HN 0.369 nan 8.360 nan 0.000 0.458 45 R N -0.368 120.124 120.500 -0.014 0.000 2.739 45 R HA 0.336 4.676 4.340 -0.001 0.000 0.271 45 R C 0.024 176.345 176.300 0.036 0.000 1.010 45 R CA -0.534 55.596 56.100 0.050 0.000 0.897 45 R CB 1.949 32.279 30.300 0.050 0.000 1.236 45 R HN 0.612 nan 8.270 nan 0.000 0.466 46 T N 0.051 114.711 114.554 0.176 0.000 3.072 46 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 46 T C 0.068 174.795 174.700 0.046 0.000 1.127 46 T CA 1.177 63.412 62.100 0.224 0.000 1.107 46 T CB -0.578 68.574 68.868 0.474 0.000 0.910 46 T HN 0.669 nan 8.240 nan 0.000 0.513 47 D N -0.270 119.995 120.400 -0.224 0.000 2.304 47 D HA 0.201 4.841 4.640 -0.001 0.000 0.247 47 D C -0.813 175.207 176.300 -0.467 0.000 1.089 47 D CA -0.540 53.003 54.000 -0.761 0.000 0.910 47 D CB 0.388 40.528 40.800 -1.100 0.000 1.199 47 D HN 0.252 nan 8.370 nan 0.000 0.426 48 Y N -0.163 119.873 120.300 -0.439 0.000 2.377 48 Y HA 0.243 4.792 4.550 -0.000 0.000 0.339 48 Y C 0.303 176.005 175.900 -0.330 0.000 1.011 48 Y CA -0.959 56.986 58.100 -0.259 0.000 1.093 48 Y CB 1.574 40.010 38.460 -0.039 0.000 1.201 48 Y HN 0.515 nan 8.280 nan 0.000 0.455 49 H N 4.171 122.990 119.070 -0.419 0.000 2.481 49 H HA 0.558 5.114 4.556 -0.000 0.000 0.339 49 H C -1.140 173.986 175.328 -0.338 0.000 1.131 49 H CA -0.632 55.151 56.048 -0.443 0.000 1.301 49 H CB 0.922 30.373 29.762 -0.518 0.000 1.476 49 H HN 0.615 nan 8.280 nan 0.000 0.529 50 I N 4.616 124.971 120.570 -0.358 0.000 2.448 50 I HA 0.081 4.251 4.170 -0.001 0.000 0.281 50 I C -0.435 175.445 176.117 -0.395 0.000 1.027 50 I CA -0.744 60.386 61.300 -0.284 0.000 1.111 50 I CB 1.336 39.273 38.000 -0.105 0.000 1.236 50 I HN 0.503 nan 8.210 nan 0.000 0.452 51 N N 8.405 126.891 118.700 -0.357 0.000 2.425 51 N HA 0.341 5.080 4.740 -0.001 0.000 0.268 51 N C -1.998 173.480 175.510 -0.053 0.000 0.991 51 N CA -2.039 50.887 53.050 -0.206 0.000 0.931 51 N CB 2.307 40.730 38.487 -0.107 0.000 1.130 51 N HN 0.218 nan 8.380 nan 0.000 0.493 52 P HA -0.017 nan 4.420 nan 0.000 0.231 52 P C -0.142 177.162 177.300 0.007 0.000 1.158 52 P CA 0.977 64.075 63.100 -0.003 0.000 0.763 52 P CB 0.095 31.798 31.700 0.005 0.000 0.805 53 T N -5.410 109.154 114.554 0.016 0.000 2.926 53 T HA 0.643 4.993 4.350 -0.001 0.000 0.289 53 T C -3.129 171.589 174.700 0.029 0.000 1.054 53 T CA -2.860 59.257 62.100 0.028 0.000 1.015 53 T CB 1.686 70.581 68.868 0.044 0.000 1.167 53 T HN -0.319 nan 8.240 nan 0.000 0.526 54 P HA 0.477 nan 4.420 nan 0.000 0.276 54 P C -0.902 176.418 177.300 0.034 0.000 1.244 54 P CA -0.593 62.523 63.100 0.027 0.000 0.801 54 P CB 0.489 32.203 31.700 0.023 0.000 1.006 55 E N 0.253 120.472 120.200 0.031 0.000 2.210 55 E HA 0.296 4.645 4.350 -0.001 0.000 0.266 55 E C -1.522 175.095 176.600 0.029 0.000 0.883 55 E CA -0.529 55.853 56.400 -0.030 0.000 0.761 55 E CB 1.584 31.230 29.700 -0.090 0.000 1.156 55 E HN 0.412 nan 8.360 nan 0.000 0.412 56 W N 4.895 126.032 121.300 -0.271 0.000 2.478 56 W HA 0.481 5.141 4.660 -0.001 0.000 0.318 56 W C -1.668 174.687 176.519 -0.273 0.000 1.062 56 W CA -0.669 56.584 57.345 -0.153 0.000 1.210 56 W CB 0.560 29.925 29.460 -0.158 0.000 1.325 56 W HN 0.416 nan 8.180 nan 0.000 0.496 57 F N 6.335 125.898 119.950 -0.645 0.000 2.480 57 F HA 0.441 4.967 4.527 -0.001 0.000 0.329 57 F C -0.827 174.371 175.800 -1.003 0.000 1.091 57 F CA -1.099 56.534 58.000 -0.611 0.000 0.972 57 F CB 1.575 40.440 39.000 -0.226 0.000 1.150 57 F HN 0.275 nan 8.300 nan 0.000 0.467 58 Y N 2.405 122.240 120.300 -0.775 0.000 2.396 58 Y HA 0.368 4.918 4.550 -0.001 0.000 0.332 58 Y C -1.200 174.562 175.900 -0.230 0.000 1.034 58 Y CA -0.920 56.824 58.100 -0.594 0.000 1.057 58 Y CB 1.329 39.292 38.460 -0.829 0.000 1.220 58 Y HN 0.429 nan 8.280 nan 0.000 0.440 59 Q N 6.487 125.801 119.800 -0.811 0.000 2.390 59 Q HA 0.162 4.502 4.340 -0.001 0.000 0.249 59 Q C 0.507 176.040 176.000 -0.777 0.000 0.996 59 Q CA -0.160 55.299 55.803 -0.573 0.000 0.899 59 Q CB 1.890 30.455 28.738 -0.290 0.000 1.216 59 Q HN 0.894 nan 8.270 nan 0.000 0.465 60 K N 2.456 122.555 120.400 -0.502 0.000 2.007 60 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 60 K C 0.273 176.798 176.600 -0.126 0.000 1.047 60 K CA 1.042 57.180 56.287 -0.249 0.000 0.937 60 K CB 0.474 32.965 32.500 -0.014 0.000 0.718 60 K HN 0.229 nan 8.250 nan 0.000 0.438 61 K N -0.279 120.070 120.400 -0.085 0.000 2.471 61 K HA 0.277 4.597 4.320 -0.001 0.000 0.252 61 K C -0.900 175.683 176.600 -0.028 0.000 0.938 61 K CA 0.174 56.439 56.287 -0.036 0.000 0.796 61 K CB 1.655 34.158 32.500 0.005 0.000 1.161 61 K HN 0.411 nan 8.250 nan 0.000 0.425 62 G N 1.790 110.577 108.800 -0.022 0.000 2.855 62 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.352 62 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.352 62 G C -0.576 174.326 174.900 0.003 0.000 1.415 62 G CA -0.194 44.908 45.100 0.002 0.000 0.871 62 G HN 0.892 nan 8.290 nan 0.000 0.543 63 S N -0.905 114.825 115.700 0.050 0.000 2.681 63 S HA 0.863 5.333 4.470 -0.001 0.000 0.299 63 S C 0.099 174.816 174.600 0.196 0.000 1.113 63 S CA 0.365 58.605 58.200 0.067 0.000 1.013 63 S CB 1.876 65.098 63.200 0.037 0.000 1.076 63 S HN 2.066 nan 8.310 nan 0.000 0.534 64 M N 1.275 120.949 119.600 0.124 0.000 2.658 64 M HA 0.642 5.122 4.480 -0.001 0.000 0.295 64 M C -1.870 174.477 176.300 0.078 0.000 1.248 64 M CA -0.976 54.368 55.300 0.073 0.000 0.843 64 M CB 1.880 34.436 32.600 -0.073 0.000 1.749 64 M HN 0.665 nan 8.290 nan 0.000 0.464 65 L N 3.261 124.465 121.223 -0.032 0.000 2.298 65 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 65 L C -1.838 174.937 176.870 -0.157 0.000 1.013 65 L CA -1.014 53.814 54.840 -0.021 0.000 0.824 65 L CB 1.566 43.699 42.059 0.123 0.000 1.221 65 L HN 0.830 nan 8.230 nan 0.000 0.418 66 L N 5.959 127.058 121.223 -0.206 0.000 2.283 66 L HA 0.367 4.707 4.340 -0.001 0.000 0.281 66 L C -0.366 176.410 176.870 -0.156 0.000 1.033 66 L CA -0.136 54.544 54.840 -0.266 0.000 0.848 66 L CB 0.835 42.596 42.059 -0.496 0.000 1.226 66 L HN 0.456 nan 8.230 nan 0.000 0.429 67 K N 4.436 124.790 120.400 -0.078 0.000 2.297 67 K HA 0.552 4.872 4.320 -0.001 0.000 0.286 67 K C -0.669 176.051 176.600 0.200 0.000 1.053 67 K CA -0.385 55.934 56.287 0.053 0.000 0.940 67 K CB 1.360 33.889 32.500 0.048 0.000 1.019 67 K HN 0.535 nan 8.250 nan 0.000 0.475 68 V N -0.248 119.781 119.914 0.192 0.000 2.914 68 V HA 0.597 4.717 4.120 -0.001 0.000 0.314 68 V C -0.574 175.533 176.094 0.022 0.000 1.084 68 V CA -1.001 61.407 62.300 0.179 0.000 0.963 68 V CB 2.016 33.887 31.823 0.081 0.000 1.025 68 V HN 0.343 nan 8.190 nan 0.000 0.432 69 V N 2.418 122.262 119.914 -0.118 0.000 2.417 69 V HA 0.480 4.600 4.120 -0.001 0.000 0.291 69 V C -0.581 175.360 176.094 -0.255 0.000 1.024 69 V CA -0.139 61.907 62.300 -0.424 0.000 0.861 69 V CB 1.292 32.670 31.823 -0.742 0.000 0.985 69 V HN 1.067 nan 8.190 nan 0.000 0.436 70 D N 3.366 123.606 120.400 -0.267 0.000 2.317 70 D HA 0.265 4.905 4.640 -0.001 0.000 0.234 70 D C 0.455 176.645 176.300 -0.185 0.000 1.112 70 D CA -0.229 53.675 54.000 -0.161 0.000 0.840 70 D CB 1.523 42.257 40.800 -0.110 0.000 1.078 70 D HN 0.659 nan 8.370 nan 0.000 0.486 71 E N 1.745 121.869 120.200 -0.127 0.000 2.501 71 E HA 0.062 4.412 4.350 -0.001 0.000 0.200 71 E C 1.030 177.591 176.600 -0.065 0.000 1.016 71 E CA -0.014 56.322 56.400 -0.106 0.000 0.921 71 E CB 0.590 30.242 29.700 -0.080 0.000 1.034 71 E HN 0.450 nan 8.360 nan 0.000 0.468 72 T N 0.917 115.437 114.554 -0.057 0.000 2.759 72 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 72 T C 0.722 175.403 174.700 -0.031 0.000 1.042 72 T CA 1.205 63.283 62.100 -0.036 0.000 1.140 72 T CB 0.048 68.899 68.868 -0.029 0.000 0.864 72 T HN 0.191 nan 8.240 nan 0.000 0.455 73 D N -0.980 119.398 120.400 -0.036 0.000 2.595 73 D HA 0.592 5.231 4.640 -0.001 0.000 0.268 73 D C 1.521 177.806 176.300 -0.026 0.000 1.181 73 D CA -0.141 53.843 54.000 -0.026 0.000 1.085 73 D CB 1.000 41.786 40.800 -0.024 0.000 1.186 73 D HN 0.106 nan 8.370 nan 0.000 0.621 74 A N -0.132 122.678 122.820 -0.017 0.000 1.845 74 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 74 A C 0.935 178.511 177.584 -0.013 0.000 1.195 74 A CA 1.502 53.532 52.037 -0.011 0.000 0.616 74 A CB -0.347 18.650 19.000 -0.004 0.000 0.832 74 A HN 0.395 nan 8.150 nan 0.000 0.443 75 E N 0.297 120.488 120.200 -0.014 0.000 2.301 75 E HA 0.413 4.763 4.350 -0.001 0.000 0.275 75 E C -2.341 174.231 176.600 -0.047 0.000 1.030 75 E CA -2.446 53.946 56.400 -0.013 0.000 0.852 75 E CB 0.648 30.350 29.700 0.003 0.000 1.060 75 E HN 0.310 nan 8.360 nan 0.000 0.401 76 P HA 0.149 nan 4.420 nan 0.000 0.272 76 P C -1.130 176.038 177.300 -0.220 0.000 1.230 76 P CA -0.242 62.719 63.100 -0.231 0.000 0.788 76 P CB 0.657 32.125 31.700 -0.386 0.000 0.949 77 K N 1.267 121.463 120.400 -0.340 0.000 2.463 77 K HA 0.431 4.751 4.320 -0.001 0.000 0.255 77 K C -0.957 175.426 176.600 -0.361 0.000 0.942 77 K CA -0.342 55.825 56.287 -0.200 0.000 0.814 77 K CB 1.149 33.582 32.500 -0.112 0.000 1.122 77 K HN 0.290 nan 8.250 nan 0.000 0.425 78 F N 3.912 123.793 119.950 -0.115 0.000 2.350 78 F HA 0.375 4.902 4.527 -0.000 0.000 0.365 78 F C 0.111 175.877 175.800 -0.057 0.000 1.122 78 F CA -0.664 57.266 58.000 -0.117 0.000 1.139 78 F CB 0.429 39.344 39.000 -0.142 0.000 1.220 78 F HN 0.235 nan 8.300 nan 0.000 0.499 79 I N 3.162 123.770 120.570 0.063 0.000 2.377 79 I HA 0.255 4.425 4.170 -0.001 0.000 0.293 79 I C -0.637 175.501 176.117 0.034 0.000 0.987 79 I CA -0.670 60.648 61.300 0.031 0.000 1.185 79 I CB 1.251 39.241 38.000 -0.017 0.000 1.341 79 I HN 0.324 nan 8.210 nan 0.000 0.455 80 D N 7.150 127.560 120.400 0.017 0.000 2.313 80 D HA 0.399 5.039 4.640 -0.001 0.000 0.239 80 D C -0.213 176.044 176.300 -0.072 0.000 1.142 80 D CA 0.026 54.019 54.000 -0.011 0.000 0.847 80 D CB 1.125 41.930 40.800 0.008 0.000 1.082 80 D HN 0.253 nan 8.370 nan 0.000 0.480 81 I N 3.442 123.926 120.570 -0.143 0.000 2.304 81 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 81 I C 0.384 176.380 176.117 -0.203 0.000 1.018 81 I CA -0.519 60.638 61.300 -0.238 0.000 1.260 81 I CB 0.842 38.561 38.000 -0.469 0.000 1.390 81 I HN 0.135 nan 8.210 nan 0.000 0.475 82 I N 7.583 128.069 120.570 -0.140 0.000 2.352 82 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 82 I C -0.071 175.978 176.117 -0.113 0.000 1.036 82 I CA -0.135 61.112 61.300 -0.089 0.000 1.336 82 I CB 0.694 38.667 38.000 -0.046 0.000 1.407 82 I HN 0.421 nan 8.210 nan 0.000 0.497 83 I N 7.075 127.580 120.570 -0.107 0.000 2.371 83 I HA 0.225 4.395 4.170 -0.001 0.000 0.282 83 I C 0.143 176.224 176.117 -0.060 0.000 1.031 83 I CA -0.451 60.787 61.300 -0.103 0.000 1.180 83 I CB 0.247 38.160 38.000 -0.144 0.000 1.336 83 I HN 0.574 nan 8.210 nan 0.000 0.467 84 N N 4.863 123.535 118.700 -0.046 0.000 2.354 84 N HA 0.070 4.810 4.740 -0.001 0.000 0.246 84 N C 0.114 175.586 175.510 -0.064 0.000 1.285 84 N CA -0.247 52.780 53.050 -0.038 0.000 0.925 84 N CB 0.784 39.257 38.487 -0.025 0.000 1.174 84 N HN 0.564 nan 8.380 nan 0.000 0.478 85 E N -0.421 119.742 120.200 -0.061 0.000 2.502 85 E HA 0.027 4.376 4.350 -0.001 0.000 0.261 85 E C 0.718 177.264 176.600 -0.091 0.000 0.974 85 E CA 0.687 57.030 56.400 -0.095 0.000 0.936 85 E CB 0.037 29.703 29.700 -0.055 0.000 0.926 85 E HN 0.740 nan 8.360 nan 0.000 0.459 86 G N 3.674 112.367 108.800 -0.178 0.000 2.189 86 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.267 86 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.267 86 G C -0.314 174.643 174.900 0.095 0.000 0.975 86 G CA 0.396 45.478 45.100 -0.030 0.000 0.644 86 G HN 0.642 nan 8.290 nan 0.000 0.537 87 D N 0.270 120.664 120.400 -0.010 0.000 2.302 87 D HA 0.561 5.201 4.640 -0.001 0.000 0.248 87 D C 0.250 176.666 176.300 0.194 0.000 1.094 87 D CA 0.469 54.524 54.000 0.091 0.000 0.897 87 D CB 1.604 42.422 40.800 0.029 0.000 1.200 87 D HN 0.174 nan 8.370 nan 0.000 0.429 88 S N 2.127 118.003 115.700 0.292 0.000 2.472 88 S HA 0.551 5.021 4.470 -0.001 0.000 0.303 88 S C -1.476 173.323 174.600 0.333 0.000 1.099 88 S CA -0.697 57.718 58.200 0.359 0.000 1.077 88 S CB 0.344 63.878 63.200 0.556 0.000 1.031 88 S HN 0.421 nan 8.310 nan 0.000 0.487 89 Y N 4.516 124.873 120.300 0.095 0.000 2.396 89 Y HA 0.515 5.065 4.550 -0.001 0.000 0.332 89 Y C -1.550 174.512 175.900 0.270 0.000 1.034 89 Y CA -0.881 57.303 58.100 0.141 0.000 1.057 89 Y CB 1.136 39.609 38.460 0.022 0.000 1.220 89 Y HN 0.652 nan 8.280 nan 0.000 0.440 90 L N 7.572 128.504 121.223 -0.486 0.000 2.264 90 L HA 0.369 4.708 4.340 -0.001 0.000 0.289 90 L C -1.100 175.334 176.870 -0.727 0.000 1.044 90 L CA -0.750 53.903 54.840 -0.312 0.000 0.807 90 L CB 1.088 43.081 42.059 -0.110 0.000 1.192 90 L HN 0.635 nan 8.230 nan 0.000 0.425 91 L N 7.650 128.732 121.223 -0.234 0.000 2.264 91 L HA 0.522 4.862 4.340 -0.001 0.000 0.289 91 L C -2.257 174.599 176.870 -0.023 0.000 1.044 91 L CA -1.498 53.312 54.840 -0.050 0.000 0.807 91 L CB 1.746 43.922 42.059 0.195 0.000 1.192 91 L HN 0.379 nan 8.230 nan 0.000 0.425 92 P HA 0.186 nan 4.420 nan 0.000 0.274 92 P C -0.185 177.120 177.300 0.009 0.000 1.256 92 P CA -0.345 62.751 63.100 -0.007 0.000 0.795 92 P CB 0.505 32.203 31.700 -0.004 0.000 1.038 93 G N 0.659 109.464 108.800 0.007 0.000 2.491 93 G HA2 0.041 4.000 3.960 -0.001 0.000 0.238 93 G HA3 0.041 4.000 3.960 -0.001 0.000 0.238 93 G C 0.343 175.250 174.900 0.012 0.000 1.277 93 G CA -0.245 44.860 45.100 0.009 0.000 0.851 93 G HN 0.724 nan 8.290 nan 0.000 0.573 94 N N -1.254 117.452 118.700 0.011 0.000 2.850 94 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 94 N C -0.058 175.468 175.510 0.026 0.000 1.060 94 N CA 0.829 53.883 53.050 0.008 0.000 0.825 94 N CB -1.013 37.473 38.487 -0.002 0.000 1.132 94 N HN 0.346 nan 8.380 nan 0.000 0.564 95 V N 2.163 122.116 119.914 0.064 0.000 2.348 95 V HA 0.250 4.369 4.120 -0.001 0.000 0.270 95 V C -1.885 174.317 176.094 0.181 0.000 1.037 95 V CA -1.122 61.232 62.300 0.090 0.000 0.872 95 V CB 1.286 33.166 31.823 0.095 0.000 1.002 95 V HN -0.093 nan 8.190 nan 0.000 0.464 96 P HA 0.092 nan 4.420 nan 0.000 0.262 96 P C -0.593 176.917 177.300 0.351 0.000 1.182 96 P CA 0.585 63.777 63.100 0.153 0.000 0.761 96 P CB 0.126 31.857 31.700 0.051 0.000 0.795 97 H N -0.026 119.256 119.070 0.354 0.000 2.996 97 H HA 0.646 5.201 4.556 -0.001 0.000 0.368 97 H C -1.634 173.739 175.328 0.076 0.000 1.185 97 H CA -1.031 55.185 56.048 0.280 0.000 1.160 97 H CB 1.475 31.323 29.762 0.143 0.000 1.820 97 H HN 0.231 nan 8.280 nan 0.000 0.547 98 S N 2.851 118.469 115.700 -0.136 0.000 2.673 98 S HA 0.354 4.824 4.470 -0.001 0.000 0.256 98 S C -3.084 171.389 174.600 -0.213 0.000 1.141 98 S CA -1.077 56.877 58.200 -0.410 0.000 1.109 98 S CB 0.860 63.390 63.200 -1.117 0.000 1.101 98 S HN 0.474 nan 8.310 nan 0.000 0.471 99 P HA 0.274 nan 4.420 nan 0.000 0.276 99 P C -1.109 176.090 177.300 -0.167 0.000 1.243 99 P CA -0.375 62.671 63.100 -0.090 0.000 0.768 99 P CB 0.949 32.682 31.700 0.055 0.000 0.856 100 V N 5.758 125.524 119.914 -0.246 0.000 2.357 100 V HA 0.405 4.525 4.120 -0.001 0.000 0.284 100 V C 0.514 176.207 176.094 -0.668 0.000 1.018 100 V CA -0.477 61.593 62.300 -0.385 0.000 0.841 100 V CB 1.095 32.718 31.823 -0.333 0.000 0.991 100 V HN 0.443 nan 8.190 nan 0.000 0.437 101 R N 3.353 123.488 120.500 -0.609 0.000 2.664 101 R HA 0.742 5.082 4.340 -0.001 0.000 0.286 101 R C -1.326 174.565 176.300 -0.682 0.000 0.967 101 R CA -0.432 55.309 56.100 -0.600 0.000 0.933 101 R CB 1.922 32.083 30.300 -0.231 0.000 1.146 101 R HN 0.544 nan 8.270 nan 0.000 0.468 102 F N 0.489 120.435 119.950 -0.008 0.000 2.541 102 F HA 0.548 5.075 4.527 -0.001 0.000 0.331 102 F C 0.729 176.529 175.800 -0.001 0.000 1.057 102 F CA -1.190 56.806 58.000 -0.007 0.000 0.975 102 F CB 0.935 39.926 39.000 -0.015 0.000 1.246 102 F HN 0.496 nan 8.300 nan 0.000 0.484 103 A N 1.072 124.012 122.820 0.200 0.000 2.547 103 A HA 0.146 4.466 4.320 -0.001 0.000 0.233 103 A C 0.537 178.179 177.584 0.096 0.000 1.067 103 A CA 0.153 52.256 52.037 0.110 0.000 0.763 103 A CB -0.445 18.605 19.000 0.083 0.000 1.007 103 A HN 1.039 nan 8.150 nan 0.000 0.506 104 D N 0.977 121.416 120.400 0.065 0.000 2.903 104 D HA -0.174 4.466 4.640 -0.001 0.000 0.210 104 D C 0.077 176.412 176.300 0.058 0.000 1.263 104 D CA 1.407 55.439 54.000 0.053 0.000 0.661 104 D CB -1.696 39.126 40.800 0.038 0.000 0.936 104 D HN 0.944 nan 8.370 nan 0.000 0.392 105 T N -2.972 111.621 114.554 0.065 0.000 2.932 105 T HA 0.672 5.022 4.350 -0.001 0.000 0.289 105 T C -0.165 174.559 174.700 0.040 0.000 1.039 105 T CA -0.955 61.177 62.100 0.055 0.000 1.024 105 T CB 2.445 71.362 68.868 0.080 0.000 1.090 105 T HN 0.105 nan 8.240 nan 0.000 0.496 106 V N 1.069 120.995 119.914 0.020 0.000 2.531 106 V HA 0.803 4.923 4.120 -0.001 0.000 0.301 106 V C 0.507 176.584 176.094 -0.028 0.000 1.034 106 V CA -0.503 61.809 62.300 0.020 0.000 0.865 106 V CB 1.610 33.462 31.823 0.049 0.000 0.995 106 V HN 1.334 nan 8.190 nan 0.000 0.424 107 G N 4.350 113.137 108.800 -0.023 0.000 2.519 107 G HA2 0.761 4.720 3.960 -0.001 0.000 0.307 107 G HA3 0.761 4.720 3.960 -0.001 0.000 0.307 107 G C -1.243 173.631 174.900 -0.042 0.000 1.266 107 G CA -0.605 44.462 45.100 -0.057 0.000 0.970 107 G HN 0.446 nan 8.290 nan 0.000 0.481 108 I N 1.270 121.808 120.570 -0.055 0.000 2.404 108 I HA 0.410 4.579 4.170 -0.001 0.000 0.293 108 I C -0.445 175.569 176.117 -0.173 0.000 0.992 108 I CA -0.651 60.622 61.300 -0.044 0.000 1.149 108 I CB 1.640 39.695 38.000 0.091 0.000 1.315 108 I HN 0.032 nan 8.210 nan 0.000 0.446 109 V N 6.924 126.733 119.914 -0.174 0.000 2.604 109 V HA 0.508 4.628 4.120 -0.001 0.000 0.305 109 V C -0.206 175.795 176.094 -0.154 0.000 1.043 109 V CA -0.701 61.402 62.300 -0.328 0.000 0.888 109 V CB 2.694 34.261 31.823 -0.426 0.000 0.995 109 V HN 0.422 nan 8.190 nan 0.000 0.429 110 V N 4.135 123.983 119.914 -0.111 0.000 2.487 110 V HA 0.590 4.710 4.120 -0.001 0.000 0.298 110 V C -0.326 175.729 176.094 -0.065 0.000 1.028 110 V CA -0.518 61.757 62.300 -0.043 0.000 0.860 110 V CB 1.786 33.605 31.823 -0.006 0.000 0.991 110 V HN 0.963 nan 8.190 nan 0.000 0.427 111 E N 2.850 123.052 120.200 0.003 0.000 2.392 111 E HA 0.565 4.915 4.350 -0.001 0.000 0.269 111 E C -1.245 175.496 176.600 0.235 0.000 0.924 111 E CA -0.882 55.566 56.400 0.079 0.000 0.784 111 E CB 2.968 32.705 29.700 0.062 0.000 1.292 111 E HN 0.812 nan 8.360 nan 0.000 0.447 112 Q N 0.693 120.632 119.800 0.232 0.000 2.301 112 Q HA 0.408 4.748 4.340 -0.001 0.000 0.267 112 Q C -1.085 174.968 176.000 0.090 0.000 1.035 112 Q CA -0.992 54.945 55.803 0.224 0.000 0.856 112 Q CB 1.294 30.149 28.738 0.195 0.000 1.337 112 Q HN 0.207 nan 8.270 nan 0.000 0.450 113 D N 2.309 122.725 120.400 0.026 0.000 2.425 113 D HA 0.077 4.717 4.640 -0.001 0.000 0.247 113 D C -0.107 176.194 176.300 0.001 0.000 1.147 113 D CA 0.058 54.062 54.000 0.007 0.000 0.879 113 D CB 0.597 41.383 40.800 -0.023 0.000 1.179 113 D HN 0.320 nan 8.370 nan 0.000 0.456 114 R N 3.293 123.802 120.500 0.015 0.000 2.641 114 R HA 0.180 4.519 4.340 -0.001 0.000 0.269 114 R C -1.335 174.964 176.300 -0.001 0.000 1.074 114 R CA -1.112 54.996 56.100 0.015 0.000 1.133 114 R CB -0.595 29.722 30.300 0.028 0.000 1.029 114 R HN 0.279 nan 8.270 nan 0.000 0.488 115 P HA -0.081 nan 4.420 nan 0.000 0.210 115 P C 0.604 177.900 177.300 -0.007 0.000 1.185 115 P CA 1.842 64.936 63.100 -0.010 0.000 0.924 115 P CB 0.203 31.898 31.700 -0.008 0.000 0.786 116 G N -4.035 104.764 108.800 -0.002 0.000 3.288 116 G HA2 0.044 4.003 3.960 -0.001 0.000 0.219 116 G HA3 0.044 4.003 3.960 -0.001 0.000 0.219 116 G C 0.801 175.702 174.900 0.001 0.000 0.944 116 G CA 0.135 45.235 45.100 0.000 0.000 0.854 116 G HN 0.618 nan 8.290 nan 0.000 0.632 117 G N -0.377 108.423 108.800 0.001 0.000 3.342 117 G HA2 0.492 4.452 3.960 -0.001 0.000 0.252 117 G HA3 0.492 4.452 3.960 -0.001 0.000 0.252 117 G C -0.020 174.882 174.900 0.002 0.000 1.011 117 G CA 0.674 45.774 45.100 0.001 0.000 0.869 117 G HN 0.370 nan 8.290 nan 0.000 0.514 118 E N 0.754 120.956 120.200 0.004 0.000 2.218 118 E HA 0.373 4.723 4.350 -0.001 0.000 0.263 118 E C -0.398 176.208 176.600 0.010 0.000 0.879 118 E CA -0.618 55.785 56.400 0.005 0.000 0.762 118 E CB 0.762 30.463 29.700 0.002 0.000 1.166 118 E HN 0.221 nan 8.360 nan 0.000 0.415 119 N N 2.420 121.127 118.700 0.011 0.000 2.408 119 N HA 0.205 4.944 4.740 -0.001 0.000 0.260 119 N C -0.939 174.586 175.510 0.025 0.000 1.242 119 N CA -0.628 52.434 53.050 0.020 0.000 0.959 119 N CB 0.601 39.099 38.487 0.017 0.000 1.201 119 N HN 0.459 nan 8.380 nan 0.000 0.511 120 D N 0.769 121.199 120.400 0.049 0.000 2.304 120 D HA 0.228 4.868 4.640 -0.001 0.000 0.247 120 D C -0.513 175.817 176.300 0.050 0.000 1.089 120 D CA 0.344 54.390 54.000 0.077 0.000 0.910 120 D CB 0.877 41.784 40.800 0.178 0.000 1.199 120 D HN 0.228 nan 8.370 nan 0.000 0.426 121 K N 1.075 121.493 120.400 0.030 0.000 2.328 121 K HA 0.636 4.955 4.320 -0.001 0.000 0.246 121 K C -0.735 175.855 176.600 -0.016 0.000 0.955 121 K CA -0.953 55.328 56.287 -0.009 0.000 0.817 121 K CB 2.596 35.068 32.500 -0.047 0.000 1.208 121 K HN 0.364 nan 8.250 nan 0.000 0.432 122 I N 1.196 121.709 120.570 -0.094 0.000 2.474 122 I HA 0.424 4.593 4.170 -0.001 0.000 0.294 122 I C -1.107 174.774 176.117 -0.393 0.000 1.005 122 I CA -0.624 60.519 61.300 -0.262 0.000 1.113 122 I CB 1.220 39.040 38.000 -0.299 0.000 1.289 122 I HN 0.575 nan 8.210 nan 0.000 0.436 123 R N 7.309 127.469 120.500 -0.565 0.000 2.651 123 R HA 0.417 4.757 4.340 -0.001 0.000 0.278 123 R C -2.251 173.702 176.300 -0.579 0.000 1.010 123 R CA -0.673 55.158 56.100 -0.448 0.000 0.896 123 R CB 1.736 31.832 30.300 -0.340 0.000 1.211 123 R HN 0.631 nan 8.270 nan 0.000 0.456 124 W N 4.133 125.283 121.300 -0.251 0.000 2.600 124 W HA 0.334 4.993 4.660 -0.000 0.000 0.325 124 W C -0.943 175.489 176.519 -0.144 0.000 1.034 124 W CA -0.700 56.563 57.345 -0.136 0.000 1.226 124 W CB 1.389 30.699 29.460 -0.250 0.000 1.379 124 W HN 0.517 nan 8.180 nan 0.000 0.466 125 Y N 1.239 121.743 120.300 0.341 0.000 2.334 125 Y HA 0.217 4.767 4.550 -0.001 0.000 0.328 125 Y C 0.951 177.011 175.900 0.267 0.000 1.130 125 Y CA -0.323 57.931 58.100 0.256 0.000 1.163 125 Y CB 0.928 39.493 38.460 0.176 0.000 1.207 125 Y HN 0.261 nan 8.280 nan 0.000 0.471 126 C N 2.757 122.281 119.300 0.372 0.000 2.611 126 C HA 0.023 4.482 4.460 -0.001 0.000 0.416 126 C C 1.830 176.959 174.990 0.231 0.000 1.366 126 C CA 0.541 59.734 59.018 0.291 0.000 1.761 126 C CB -0.711 27.185 27.740 0.260 0.000 2.619 126 C HN 1.068 nan 8.230 nan 0.000 0.606 127 S N 3.057 118.899 115.700 0.236 0.000 2.453 127 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 127 S C 1.718 176.406 174.600 0.146 0.000 1.005 127 S CA 1.396 59.707 58.200 0.185 0.000 0.949 127 S CB -0.537 62.793 63.200 0.216 0.000 0.774 127 S HN 0.982 nan 8.310 nan 0.000 0.510 128 H N 0.531 119.647 119.070 0.076 0.000 2.418 128 H HA 0.065 4.621 4.556 -0.000 0.000 0.300 128 H C 1.859 177.198 175.328 0.017 0.000 1.041 128 H CA 1.650 57.724 56.048 0.044 0.000 1.364 128 H CB 0.347 30.141 29.762 0.054 0.000 1.439 128 H HN 0.648 nan 8.280 nan 0.000 0.540 129 C N -0.006 119.282 119.300 -0.020 0.000 3.491 129 C HA 0.472 4.932 4.460 -0.001 0.000 0.298 129 C C 1.082 176.040 174.990 -0.054 0.000 1.424 129 C CA -0.362 58.605 59.018 -0.085 0.000 1.772 129 C CB 0.232 28.001 27.740 0.047 0.000 2.447 129 C HN 0.587 nan 8.230 nan 0.000 0.670 130 R N -0.316 120.167 120.500 -0.027 0.000 3.946 130 R HA -0.209 4.130 4.340 -0.001 0.000 0.329 130 R C -0.192 176.232 176.300 0.207 0.000 1.209 130 R CA 1.083 57.152 56.100 -0.052 0.000 0.909 130 R CB -2.123 27.854 30.300 -0.538 0.000 1.355 130 R HN 0.688 nan 8.270 nan 0.000 0.539 131 Q N 0.527 120.450 119.800 0.205 0.000 2.354 131 Q HA 0.298 4.638 4.340 -0.001 0.000 0.244 131 Q C -0.015 176.190 176.000 0.342 0.000 0.969 131 Q CA -0.075 55.871 55.803 0.237 0.000 0.885 131 Q CB 1.130 29.910 28.738 0.069 0.000 1.241 131 Q HN 0.128 nan 8.270 nan 0.000 0.461 132 V N 4.411 124.493 119.914 0.281 0.000 2.458 132 V HA -0.059 4.061 4.120 -0.001 0.000 0.287 132 V C 0.797 177.020 176.094 0.214 0.000 1.009 132 V CA 0.284 62.648 62.300 0.107 0.000 1.091 132 V CB 0.530 32.354 31.823 0.003 0.000 0.960 132 V HN 0.769 nan 8.190 nan 0.000 0.476 133 V N 4.331 124.384 119.914 0.233 0.000 2.685 133 V HA 0.119 4.239 4.120 -0.001 0.000 0.244 133 V C 0.679 176.995 176.094 0.370 0.000 1.054 133 V CA 1.036 63.521 62.300 0.309 0.000 1.076 133 V CB -0.192 31.840 31.823 0.349 0.000 0.725 133 V HN 0.949 nan 8.190 nan 0.000 0.467 134 H N -0.466 118.754 119.070 0.250 0.000 3.112 134 H HA 0.438 4.994 4.556 -0.000 0.000 0.347 134 H C -1.525 173.967 175.328 0.273 0.000 1.188 134 H CA -0.424 55.788 56.048 0.273 0.000 1.240 134 H CB 2.321 32.311 29.762 0.379 0.000 1.920 134 H HN 0.339 nan 8.280 nan 0.000 0.535 135 E N 2.741 122.687 120.200 -0.424 0.000 2.331 135 E HA 0.416 4.766 4.350 -0.001 0.000 0.275 135 E C -1.813 174.551 176.600 -0.392 0.000 0.895 135 E CA -0.647 55.582 56.400 -0.284 0.000 0.753 135 E CB 2.492 32.089 29.700 -0.171 0.000 1.216 135 E HN 0.383 nan 8.360 nan 0.000 0.434 136 S N 2.812 118.416 115.700 -0.159 0.000 2.547 136 S HA 0.283 4.753 4.470 -0.001 0.000 0.281 136 S C -1.180 173.408 174.600 -0.019 0.000 1.118 136 S CA -0.700 57.468 58.200 -0.053 0.000 0.947 136 S CB 1.531 64.788 63.200 0.095 0.000 1.053 136 S HN 0.600 nan 8.310 nan 0.000 0.482 137 E N 3.358 123.556 120.200 -0.004 0.000 2.313 137 E HA 0.390 4.740 4.350 -0.001 0.000 0.276 137 E C -0.788 175.828 176.600 0.027 0.000 1.031 137 E CA -0.301 56.103 56.400 0.006 0.000 0.857 137 E CB 0.634 30.337 29.700 0.005 0.000 1.040 137 E HN 0.572 nan 8.360 nan 0.000 0.408 138 L N 3.295 124.537 121.223 0.031 0.000 2.360 138 L HA 0.290 4.629 4.340 -0.001 0.000 0.271 138 L C 0.502 177.393 176.870 0.035 0.000 1.057 138 L CA -0.716 54.147 54.840 0.039 0.000 0.803 138 L CB 1.397 43.483 42.059 0.045 0.000 1.207 138 L HN 0.495 nan 8.230 nan 0.000 0.445 139 Q N 1.044 120.864 119.800 0.033 0.000 2.354 139 Q HA 0.166 4.506 4.340 -0.001 0.000 0.244 139 Q C 0.616 176.632 176.000 0.027 0.000 0.969 139 Q CA -0.355 55.465 55.803 0.028 0.000 0.885 139 Q CB 1.600 30.354 28.738 0.026 0.000 1.241 139 Q HN 0.603 nan 8.270 nan 0.000 0.461 140 M N 1.238 120.852 119.600 0.022 0.000 2.074 140 M HA -0.152 4.327 4.480 -0.001 0.000 0.258 140 M C 2.009 178.320 176.300 0.018 0.000 1.083 140 M CA 1.283 56.595 55.300 0.021 0.000 1.128 140 M CB -1.059 31.550 32.600 0.015 0.000 1.301 140 M HN 0.665 nan 8.290 nan 0.000 0.417 141 L N 1.066 122.298 121.223 0.015 0.000 2.051 141 L HA -0.148 4.191 4.340 -0.001 0.000 0.214 141 L C 0.261 177.139 176.870 0.013 0.000 1.076 141 L CA 1.829 56.676 54.840 0.012 0.000 0.758 141 L CB -0.609 41.457 42.059 0.011 0.000 0.890 141 L HN 0.214 nan 8.230 nan 0.000 0.433 142 D N 0.995 121.404 120.400 0.016 0.000 2.479 142 D HA 0.273 4.913 4.640 -0.001 0.000 0.218 142 D C -0.466 175.843 176.300 0.015 0.000 1.131 142 D CA -0.067 53.942 54.000 0.015 0.000 0.916 142 D CB 0.504 41.315 40.800 0.018 0.000 1.022 142 D HN 0.192 nan 8.370 nan 0.000 0.515 143 L N 0.962 122.192 121.223 0.011 0.000 2.278 143 L HA 0.363 4.703 4.340 -0.001 0.000 0.287 143 L C 1.644 178.514 176.870 -0.000 0.000 1.072 143 L CA -0.136 54.709 54.840 0.009 0.000 0.819 143 L CB 1.189 43.254 42.059 0.010 0.000 1.176 143 L HN 0.582 nan 8.230 nan 0.000 0.435 144 G N 1.635 110.430 108.800 -0.009 0.000 2.284 144 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.247 144 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.247 144 G C 1.037 175.933 174.900 -0.007 0.000 1.012 144 G CA 0.847 45.934 45.100 -0.021 0.000 0.618 144 G HN 0.594 nan 8.290 nan 0.000 0.521 145 T N -0.176 114.381 114.554 0.006 0.000 3.043 145 T HA 0.105 4.455 4.350 -0.001 0.000 0.263 145 T C 2.094 176.810 174.700 0.026 0.000 1.094 145 T CA 1.860 63.970 62.100 0.017 0.000 1.127 145 T CB -0.190 68.689 68.868 0.018 0.000 0.905 145 T HN 0.314 nan 8.240 nan 0.000 0.490 146 Q N 0.587 120.402 119.800 0.025 0.000 2.436 146 Q HA 0.051 4.390 4.340 -0.001 0.000 0.209 146 Q C 2.221 178.249 176.000 0.046 0.000 0.965 146 Q CA 0.503 56.328 55.803 0.038 0.000 0.910 146 Q CB -0.031 28.728 28.738 0.035 0.000 0.980 146 Q HN 0.450 nan 8.270 nan 0.000 0.491 147 V N 1.714 121.643 119.914 0.025 0.000 2.273 147 V HA -0.246 3.873 4.120 -0.001 0.000 0.242 147 V C 2.406 178.539 176.094 0.064 0.000 1.035 147 V CA 2.109 64.420 62.300 0.019 0.000 1.013 147 V CB -0.468 31.330 31.823 -0.041 0.000 0.652 147 V HN 0.417 nan 8.190 nan 0.000 0.452 148 K N 0.507 120.940 120.400 0.055 0.000 2.283 148 K HA -0.212 4.108 4.320 -0.001 0.000 0.202 148 K C 1.863 178.519 176.600 0.093 0.000 1.048 148 K CA 2.055 58.387 56.287 0.076 0.000 0.948 148 K CB -0.210 32.323 32.500 0.055 0.000 0.742 148 K HN 0.516 nan 8.250 nan 0.000 0.458 149 E N 0.411 120.661 120.200 0.084 0.000 2.152 149 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 149 E C 1.768 178.443 176.600 0.125 0.000 0.983 149 E CA 0.919 57.371 56.400 0.087 0.000 0.818 149 E CB 0.025 29.767 29.700 0.069 0.000 0.758 149 E HN 0.525 nan 8.360 nan 0.000 0.467 150 A N 0.095 123.012 122.820 0.162 0.000 2.030 150 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 150 A C 1.948 179.752 177.584 0.368 0.000 1.164 150 A CA 0.308 52.496 52.037 0.252 0.000 0.697 150 A CB -0.170 18.981 19.000 0.252 0.000 0.827 150 A HN 0.203 nan 8.150 nan 0.000 0.457 151 I N -0.461 120.313 120.570 0.339 0.000 2.233 151 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 151 I C 2.383 178.650 176.117 0.250 0.000 1.093 151 I CA 0.926 62.459 61.300 0.389 0.000 1.380 151 I CB -0.278 37.912 38.000 0.317 0.000 1.067 151 I HN 0.262 nan 8.210 nan 0.000 0.413 152 L N 0.632 121.955 121.223 0.166 0.000 2.043 152 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 152 L C 2.290 179.199 176.870 0.065 0.000 1.075 152 L CA 1.965 56.864 54.840 0.099 0.000 0.752 152 L CB -0.509 41.595 42.059 0.076 0.000 0.891 152 L HN 0.370 nan 8.230 nan 0.000 0.432 153 D N -0.660 119.794 120.400 0.090 0.000 2.117 153 D HA -0.276 4.364 4.640 -0.001 0.000 0.198 153 D C 2.016 178.308 176.300 -0.012 0.000 0.982 153 D CA 1.167 55.197 54.000 0.050 0.000 0.828 153 D CB -0.130 40.729 40.800 0.097 0.000 0.967 153 D HN 0.254 nan 8.370 nan 0.000 0.464 154 F N 1.350 121.188 119.950 -0.186 0.000 2.075 154 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 154 F C 2.227 177.813 175.800 -0.357 0.000 1.113 154 F CA 1.730 59.464 58.000 -0.443 0.000 1.218 154 F CB -0.457 38.018 39.000 -0.875 0.000 0.984 154 F HN -0.054 nan 8.300 nan 0.000 0.472 155 E N -0.074 120.029 120.200 -0.161 0.000 2.114 155 E HA -0.281 4.069 4.350 -0.001 0.000 0.199 155 E C 1.302 177.761 176.600 -0.236 0.000 1.008 155 E CA 1.602 57.891 56.400 -0.184 0.000 0.810 155 E CB -0.319 29.377 29.700 -0.007 0.000 0.739 155 E HN 0.516 nan 8.360 nan 0.000 0.456 156 N N 0.624 119.219 118.700 -0.175 0.000 2.268 156 N HA -0.031 4.709 4.740 -0.001 0.000 0.204 156 N C -0.523 174.880 175.510 -0.178 0.000 1.124 156 N CA 0.196 53.160 53.050 -0.143 0.000 0.838 156 N CB 0.569 39.011 38.487 -0.075 0.000 0.994 156 N HN 0.031 nan 8.380 nan 0.000 0.489 157 D N 1.124 121.360 120.400 -0.273 0.000 2.469 157 D HA 0.085 4.724 4.640 -0.001 0.000 0.251 157 D C 1.370 177.447 176.300 -0.371 0.000 1.173 157 D CA -0.515 53.319 54.000 -0.277 0.000 0.882 157 D CB 1.749 42.390 40.800 -0.266 0.000 1.129 157 D HN -0.158 nan 8.370 nan 0.000 0.549 158 V N 2.167 121.910 119.914 -0.285 0.000 2.548 158 V HA -0.054 4.066 4.120 -0.001 0.000 0.249 158 V C 1.914 177.843 176.094 -0.275 0.000 1.055 158 V CA 1.082 63.202 62.300 -0.299 0.000 1.065 158 V CB -0.506 31.190 31.823 -0.212 0.000 0.681 158 V HN 0.327 nan 8.190 nan 0.000 0.462 159 E N 0.576 120.647 120.200 -0.215 0.000 2.285 159 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 159 E C 2.145 178.641 176.600 -0.174 0.000 0.997 159 E CA 0.773 57.080 56.400 -0.155 0.000 0.845 159 E CB -0.176 29.463 29.700 -0.102 0.000 0.782 159 E HN 0.620 nan 8.360 nan 0.000 0.491 160 K N -0.369 119.861 120.400 -0.284 0.000 2.167 160 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 160 K C 1.907 178.285 176.600 -0.370 0.000 1.052 160 K CA 0.639 56.712 56.287 -0.357 0.000 0.956 160 K CB 0.102 32.222 32.500 -0.632 0.000 0.735 160 K HN -0.019 nan 8.250 nan 0.000 0.451 161 R N 0.408 120.566 120.500 -0.570 0.000 2.240 161 R HA 0.032 4.371 4.340 -0.001 0.000 0.203 161 R C 0.199 176.319 176.300 -0.301 0.000 1.011 161 R CA 0.533 56.223 56.100 -0.682 0.000 1.007 161 R CB 0.248 30.047 30.300 -0.835 0.000 0.911 161 R HN 0.006 nan 8.270 nan 0.000 0.468 162 T N 0.386 114.824 114.554 -0.193 0.000 2.771 162 T HA 0.075 4.425 4.350 -0.001 0.000 0.291 162 T C -0.244 174.464 174.700 0.014 0.000 0.954 162 T CA -0.437 61.608 62.100 -0.091 0.000 1.045 162 T CB 1.529 70.346 68.868 -0.085 0.000 0.917 162 T HN 0.166 nan 8.240 nan 0.000 0.484 163 C N 5.566 124.901 119.300 0.058 0.000 2.651 163 C HA 0.191 4.651 4.460 -0.001 0.000 0.410 163 C C 1.884 176.919 174.990 0.076 0.000 1.372 163 C CA -0.673 58.425 59.018 0.134 0.000 1.707 163 C CB -2.124 25.725 27.740 0.182 0.000 2.501 163 C HN 1.031 nan 8.230 nan 0.000 0.598 164 F N 4.899 124.777 119.950 -0.120 0.000 2.216 164 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 164 F C 2.077 177.729 175.800 -0.245 0.000 1.085 164 F CA 1.940 59.792 58.000 -0.246 0.000 1.326 164 F CB -0.124 38.654 39.000 -0.371 0.000 1.027 164 F HN 0.818 nan 8.300 nan 0.000 0.497 165 H N -0.788 118.232 119.070 -0.082 0.000 2.306 165 H HA -0.044 4.511 4.556 -0.001 0.000 0.307 165 H C 2.376 177.637 175.328 -0.112 0.000 1.061 165 H CA 1.715 57.676 56.048 -0.144 0.000 1.359 165 H CB -1.036 28.751 29.762 0.043 0.000 1.407 165 H HN 0.473 nan 8.280 nan 0.000 0.517 166 C N 0.414 119.789 119.300 0.125 0.000 2.906 166 C HA 0.332 4.791 4.460 -0.001 0.000 0.274 166 C C 0.979 175.960 174.990 -0.015 0.000 1.257 166 C CA -0.559 58.502 59.018 0.072 0.000 1.695 166 C CB 0.095 27.955 27.740 0.200 0.000 1.958 166 C HN 0.379 nan 8.230 nan 0.000 0.619 167 K N 0.059 120.441 120.400 -0.030 0.000 3.472 167 K HA -0.148 4.171 4.320 -0.001 0.000 0.315 167 K C 0.051 176.625 176.600 -0.043 0.000 1.320 167 K CA 1.355 57.609 56.287 -0.055 0.000 0.962 167 K CB -2.845 29.607 32.500 -0.081 0.000 1.251 167 K HN 0.674 nan 8.250 nan 0.000 0.443 168 T N 2.163 116.709 114.554 -0.014 0.000 2.867 168 T HA 0.139 4.489 4.350 -0.001 0.000 0.297 168 T C 0.453 175.140 174.700 -0.021 0.000 0.989 168 T CA -0.376 61.720 62.100 -0.008 0.000 1.159 168 T CB 0.446 69.348 68.868 0.057 0.000 0.928 168 T HN 0.146 nan 8.240 nan 0.000 0.538 169 L N 6.312 127.496 121.223 -0.064 0.000 2.456 169 L HA 0.223 4.562 4.340 -0.001 0.000 0.277 169 L C 0.364 177.071 176.870 -0.272 0.000 1.124 169 L CA 0.153 54.876 54.840 -0.196 0.000 0.880 169 L CB -0.262 41.664 42.059 -0.222 0.000 1.192 169 L HN 0.516 nan 8.230 nan 0.000 0.463 170 N N 4.096 122.619 118.700 -0.295 0.000 2.476 170 N HA 0.363 5.102 4.740 -0.001 0.000 0.276 170 N C -1.265 173.947 175.510 -0.497 0.000 1.204 170 N CA -0.290 52.672 53.050 -0.146 0.000 0.974 170 N CB 1.166 39.736 38.487 0.138 0.000 1.204 170 N HN 0.465 nan 8.380 nan 0.000 0.543 171 Y N -1.045 119.340 120.300 0.142 0.000 2.570 171 Y HA 0.437 4.987 4.550 -0.001 0.000 0.345 171 Y C 0.747 176.861 175.900 0.356 0.000 1.014 171 Y CA -0.919 57.263 58.100 0.135 0.000 1.063 171 Y CB 1.513 40.034 38.460 0.103 0.000 1.272 171 Y HN 0.590 nan 8.280 nan 0.000 0.477 172 A N 1.357 124.464 122.820 0.477 0.000 2.169 172 A HA 0.162 4.482 4.320 -0.001 0.000 0.212 172 A C 0.490 178.321 177.584 0.411 0.000 1.153 172 A CA 0.544 52.902 52.037 0.534 0.000 0.756 172 A CB -0.306 18.968 19.000 0.456 0.000 0.813 172 A HN 0.705 nan 8.150 nan 0.000 0.471 173 R N -1.896 118.798 120.500 0.324 0.000 2.734 173 R HA 0.510 4.850 4.340 -0.001 0.000 0.271 173 R C -3.506 172.882 176.300 0.147 0.000 1.021 173 R CA -1.997 54.226 56.100 0.205 0.000 0.893 173 R CB -0.125 30.265 30.300 0.149 0.000 1.244 173 R HN -0.185 nan 8.270 nan 0.000 0.464 174 P HA 0.051 nan 4.420 nan 0.000 0.263 174 P C -0.813 176.453 177.300 -0.058 0.000 1.195 174 P CA 0.521 63.636 63.100 0.025 0.000 0.762 174 P CB 0.516 32.233 31.700 0.029 0.000 0.799 175 Q N 0.000 119.692 119.800 -0.180 0.000 2.315 175 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.613 55.803 -0.317 0.000 1.022 175 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481