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 1h4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 P HA 0.350 nan 4.420 nan 0.000 0.271 2 P C 0.174 177.409 177.300 -0.108 0.000 1.220 2 P CA -0.094 62.947 63.100 -0.099 0.000 0.768 2 P CB 0.474 32.130 31.700 -0.073 0.000 0.848 3 I N 3.190 123.670 120.570 -0.150 0.000 2.813 3 I HA 0.066 4.228 4.170 -0.013 0.000 0.287 3 I C 0.526 176.582 176.117 -0.102 0.000 1.196 3 I CA 0.365 61.580 61.300 -0.141 0.000 1.421 3 I CB 0.229 38.111 38.000 -0.197 0.000 1.365 3 I HN 0.444 nan 8.210 nan 0.000 0.591 4 K N 5.074 125.429 120.400 -0.075 0.000 2.509 4 K HA 0.448 4.760 4.320 -0.013 0.000 0.266 4 K C -1.331 175.246 176.600 -0.038 0.000 0.987 4 K CA -0.984 55.272 56.287 -0.050 0.000 0.868 4 K CB 1.352 33.827 32.500 -0.041 0.000 1.421 4 K HN 0.285 nan 8.250 nan 0.000 0.444 5 V N 1.445 121.344 119.914 -0.025 0.000 2.681 5 V HA 0.101 4.213 4.120 -0.013 0.000 0.306 5 V C 1.450 177.533 176.094 -0.019 0.000 1.077 5 V CA 2.247 64.537 62.300 -0.017 0.000 1.224 5 V CB 0.034 31.852 31.823 -0.008 0.000 0.879 5 V HN 1.145 nan 8.190 nan 0.000 0.494 6 G N 3.756 112.544 108.800 -0.019 0.000 2.254 6 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.225 6 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.225 6 G C -0.036 174.851 174.900 -0.021 0.000 1.003 6 G CA 0.042 45.132 45.100 -0.017 0.000 0.622 6 G HN 0.670 nan 8.290 nan 0.000 0.507 7 D N 1.431 121.814 120.400 -0.028 0.000 2.362 7 D HA 0.590 5.222 4.640 -0.013 0.000 0.242 7 D C 0.813 177.097 176.300 -0.026 0.000 1.132 7 D CA 0.771 54.752 54.000 -0.032 0.000 0.907 7 D CB 1.245 42.016 40.800 -0.048 0.000 1.195 7 D HN 0.733 nan 8.370 nan 0.000 0.429 8 A N 2.105 124.914 122.820 -0.019 0.000 2.354 8 A HA 0.272 4.584 4.320 -0.013 0.000 0.269 8 A C 0.331 177.916 177.584 0.001 0.000 1.109 8 A CA -0.570 51.464 52.037 -0.006 0.000 0.800 8 A CB 0.234 19.235 19.000 0.002 0.000 1.045 8 A HN 0.466 nan 8.150 nan 0.000 0.489 9 I N 3.962 124.546 120.570 0.024 0.000 2.683 9 I HA 0.092 4.253 4.170 -0.013 0.000 0.286 9 I C -1.520 174.653 176.117 0.093 0.000 1.175 9 I CA -1.120 60.229 61.300 0.081 0.000 1.429 9 I CB 0.305 38.367 38.000 0.104 0.000 1.371 9 I HN 0.520 nan 8.210 nan 0.000 0.569 10 P HA 0.109 nan 4.420 nan 0.000 0.274 10 P C -0.558 176.802 177.300 0.100 0.000 1.231 10 P CA -0.549 62.584 63.100 0.056 0.000 0.790 10 P CB 0.847 32.539 31.700 -0.012 0.000 0.951 11 A N 2.732 125.586 122.820 0.056 0.000 3.077 11 A HA 0.288 4.600 4.320 -0.013 0.000 0.255 11 A C 0.395 178.001 177.584 0.036 0.000 1.728 11 A CA -0.360 51.704 52.037 0.046 0.000 1.383 11 A CB -1.177 17.836 19.000 0.022 0.000 1.097 11 A HN 0.346 nan 8.150 nan 0.000 0.634 12 V N 0.961 120.919 119.914 0.073 0.000 2.546 12 V HA 0.136 4.248 4.120 -0.013 0.000 0.284 12 V C 0.595 176.673 176.094 -0.027 0.000 1.050 12 V CA -0.463 61.871 62.300 0.056 0.000 0.981 12 V CB 1.448 33.372 31.823 0.169 0.000 0.990 12 V HN 0.798 nan 8.190 nan 0.000 0.474 13 E N 3.669 123.813 120.200 -0.095 0.000 2.200 13 E HA 0.529 4.871 4.350 -0.013 0.000 0.283 13 E C -0.598 175.729 176.600 -0.455 0.000 1.015 13 E CA -0.427 55.822 56.400 -0.250 0.000 0.819 13 E CB 1.449 31.012 29.700 -0.228 0.000 1.081 13 E HN 0.616 nan 8.360 nan 0.000 0.397 14 V N 1.092 120.645 119.914 -0.602 0.000 3.145 14 V HA 0.737 4.849 4.120 -0.013 0.000 0.311 14 V C -0.970 174.522 176.094 -1.004 0.000 1.238 14 V CA -0.900 60.979 62.300 -0.701 0.000 1.066 14 V CB 1.218 32.875 31.823 -0.276 0.000 1.144 14 V HN 0.568 nan 8.190 nan 0.000 0.465 15 F N -0.689 119.220 119.950 -0.068 0.000 2.599 15 F HA 0.800 5.318 4.527 -0.014 0.000 0.311 15 F C -0.225 175.523 175.800 -0.086 0.000 1.076 15 F CA -0.473 57.480 58.000 -0.080 0.000 0.937 15 F CB 2.073 41.019 39.000 -0.090 0.000 1.282 15 F HN 0.755 nan 8.300 nan 0.000 0.460 16 E N 0.349 120.603 120.200 0.091 0.000 2.263 16 E HA 0.495 4.837 4.350 -0.013 0.000 0.268 16 E C 0.485 177.092 176.600 0.012 0.000 0.884 16 E CA 0.134 56.544 56.400 0.017 0.000 0.766 16 E CB 1.684 31.365 29.700 -0.031 0.000 1.196 16 E HN 0.838 nan 8.360 nan 0.000 0.416 17 G N 4.271 113.079 108.800 0.012 0.000 2.990 17 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.225 17 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.225 17 G C 0.083 174.975 174.900 -0.013 0.000 1.304 17 G CA 0.709 45.821 45.100 0.019 0.000 0.816 17 G HN 0.535 nan 8.290 nan 0.000 0.528 18 E N -0.247 119.898 120.200 -0.092 0.000 2.392 18 E HA 0.515 4.857 4.350 -0.013 0.000 0.279 18 E C -2.279 174.136 176.600 -0.309 0.000 0.964 18 E CA -1.329 54.905 56.400 -0.277 0.000 0.777 18 E CB 2.359 31.987 29.700 -0.120 0.000 1.249 18 E HN 0.017 nan 8.360 nan 0.000 0.449 19 P HA -0.075 nan 4.420 nan 0.000 0.221 19 P C 0.871 177.992 177.300 -0.298 0.000 1.145 19 P CA 1.122 63.925 63.100 -0.495 0.000 0.795 19 P CB 0.266 31.629 31.700 -0.561 0.000 0.775 20 G N -1.635 107.079 108.800 -0.143 0.000 3.042 20 G HA2 -0.042 3.910 3.960 -0.013 0.000 0.212 20 G HA3 -0.042 3.910 3.960 -0.013 0.000 0.212 20 G C 0.359 175.295 174.900 0.060 0.000 1.166 20 G CA -0.110 44.977 45.100 -0.022 0.000 0.767 20 G HN 0.219 nan 8.290 nan 0.000 0.546 21 N N 1.735 120.478 118.700 0.072 0.000 2.437 21 N HA 0.274 5.006 4.740 -0.013 0.000 0.243 21 N C -0.345 175.239 175.510 0.122 0.000 1.041 21 N CA 0.104 53.195 53.050 0.069 0.000 0.940 21 N CB 1.418 39.921 38.487 0.027 0.000 1.133 21 N HN 0.245 nan 8.380 nan 0.000 0.506 22 K N 0.621 121.065 120.400 0.074 0.000 2.110 22 K HA 0.615 4.927 4.320 -0.013 0.000 0.263 22 K C -0.512 176.017 176.600 -0.118 0.000 0.975 22 K CA -0.736 55.527 56.287 -0.040 0.000 0.895 22 K CB 1.764 34.246 32.500 -0.030 0.000 1.060 22 K HN 0.073 nan 8.250 nan 0.000 0.448 23 V N 2.320 122.103 119.914 -0.220 0.000 2.623 23 V HA 0.153 4.265 4.120 -0.013 0.000 0.304 23 V C -0.845 175.127 176.094 -0.203 0.000 1.054 23 V CA -1.085 61.103 62.300 -0.186 0.000 0.882 23 V CB 1.772 33.482 31.823 -0.187 0.000 1.002 23 V HN 0.745 nan 8.190 nan 0.000 0.424 24 N N 4.389 123.004 118.700 -0.142 0.000 2.414 24 N HA 0.317 5.049 4.740 -0.013 0.000 0.256 24 N C 0.859 176.324 175.510 -0.074 0.000 1.029 24 N CA -0.233 52.756 53.050 -0.103 0.000 0.948 24 N CB 1.508 39.955 38.487 -0.067 0.000 1.102 24 N HN 0.677 nan 8.380 nan 0.000 0.496 25 L N 2.840 124.040 121.223 -0.037 0.000 2.127 25 L HA -0.184 4.148 4.340 -0.013 0.000 0.211 25 L C 2.166 179.116 176.870 0.134 0.000 1.089 25 L CA 1.451 56.315 54.840 0.039 0.000 0.757 25 L CB -0.323 41.802 42.059 0.111 0.000 0.899 25 L HN 0.628 nan 8.230 nan 0.000 0.434 26 A N -0.189 122.688 122.820 0.096 0.000 1.930 26 A HA -0.178 4.134 4.320 -0.013 0.000 0.217 26 A C 2.139 179.767 177.584 0.073 0.000 1.175 26 A CA 1.358 53.460 52.037 0.108 0.000 0.627 26 A CB -0.273 18.767 19.000 0.067 0.000 0.815 26 A HN 0.457 nan 8.150 nan 0.000 0.443 27 E N -0.659 119.548 120.200 0.012 0.000 2.107 27 E HA -0.117 4.225 4.350 -0.013 0.000 0.191 27 E C 1.882 178.444 176.600 -0.063 0.000 0.982 27 E CA 0.889 57.277 56.400 -0.019 0.000 0.809 27 E CB -0.234 29.441 29.700 -0.041 0.000 0.756 27 E HN 0.480 nan 8.360 nan 0.000 0.459 28 L N 0.128 121.266 121.223 -0.141 0.000 2.042 28 L HA -0.170 4.162 4.340 -0.013 0.000 0.210 28 L C 1.507 178.126 176.870 -0.418 0.000 1.076 28 L CA 1.744 56.378 54.840 -0.344 0.000 0.749 28 L CB -0.153 41.571 42.059 -0.559 0.000 0.893 28 L HN 0.021 nan 8.230 nan 0.000 0.432 29 F N -0.652 119.283 119.950 -0.025 0.000 2.727 29 F HA 0.235 4.753 4.527 -0.014 0.000 0.302 29 F C 1.179 176.976 175.800 -0.006 0.000 1.097 29 F CA -0.360 57.632 58.000 -0.013 0.000 1.330 29 F CB -0.433 38.563 39.000 -0.005 0.000 1.084 29 F HN -0.080 nan 8.300 nan 0.000 0.578 30 K N 0.488 120.962 120.400 0.123 0.000 2.451 30 K HA 0.287 4.598 4.320 -0.013 0.000 0.280 30 K C 1.260 177.895 176.600 0.057 0.000 1.020 30 K CA 0.949 57.283 56.287 0.079 0.000 1.008 30 K CB 0.150 32.676 32.500 0.042 0.000 0.917 30 K HN 0.396 nan 8.250 nan 0.000 0.478 31 G N 3.133 111.966 108.800 0.055 0.000 2.155 31 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.257 31 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.257 31 G C -0.520 174.407 174.900 0.045 0.000 0.983 31 G CA 0.864 45.988 45.100 0.039 0.000 0.676 31 G HN 0.612 nan 8.290 nan 0.000 0.528 32 K N -1.070 119.372 120.400 0.071 0.000 2.495 32 K HA 0.631 4.943 4.320 -0.013 0.000 0.268 32 K C -0.551 176.114 176.600 0.108 0.000 1.008 32 K CA -1.095 55.239 56.287 0.078 0.000 0.882 32 K CB 1.870 34.419 32.500 0.082 0.000 1.443 32 K HN 0.084 nan 8.250 nan 0.000 0.447 33 K N 0.520 120.978 120.400 0.097 0.000 2.183 33 K HA 0.531 4.843 4.320 -0.013 0.000 0.274 33 K C -0.712 175.981 176.600 0.155 0.000 1.009 33 K CA -0.408 55.940 56.287 0.102 0.000 0.888 33 K CB 1.253 33.794 32.500 0.067 0.000 1.078 33 K HN 0.771 nan 8.250 nan 0.000 0.459 34 G N 1.253 110.170 108.800 0.195 0.000 2.708 34 G HA2 0.557 4.508 3.960 -0.013 0.000 0.289 34 G HA3 0.557 4.508 3.960 -0.013 0.000 0.289 34 G C -1.700 173.307 174.900 0.178 0.000 1.416 34 G CA -0.575 44.712 45.100 0.313 0.000 0.829 34 G HN 0.438 nan 8.290 nan 0.000 0.480 35 V N 0.273 120.336 119.914 0.249 0.000 2.588 35 V HA 0.635 4.747 4.120 -0.013 0.000 0.304 35 V C -1.020 175.166 176.094 0.152 0.000 1.042 35 V CA -0.700 61.672 62.300 0.120 0.000 0.877 35 V CB 1.617 33.512 31.823 0.120 0.000 0.996 35 V HN 0.705 nan 8.190 nan 0.000 0.425 36 L N 6.794 128.030 121.223 0.021 0.000 2.356 36 L HA 0.808 5.140 4.340 -0.013 0.000 0.277 36 L C -0.977 175.831 176.870 -0.103 0.000 0.996 36 L CA -0.218 54.627 54.840 0.009 0.000 0.822 36 L CB 1.365 43.421 42.059 -0.004 0.000 1.256 36 L HN 0.591 nan 8.230 nan 0.000 0.413 37 F N 2.414 122.045 119.950 -0.533 0.000 2.551 37 F HA 0.970 5.488 4.527 -0.015 0.000 0.316 37 F C 0.033 175.265 175.800 -0.947 0.000 1.089 37 F CA -0.912 56.590 58.000 -0.830 0.000 0.915 37 F CB 1.472 39.983 39.000 -0.816 0.000 1.186 37 F HN 0.619 nan 8.300 nan 0.000 0.456 38 G N 1.457 109.503 108.800 -1.256 0.000 2.420 38 G HA2 0.646 4.598 3.960 -0.013 0.000 0.331 38 G HA3 0.646 4.598 3.960 -0.013 0.000 0.331 38 G C -1.440 173.365 174.900 -0.157 0.000 1.168 38 G CA -0.868 43.809 45.100 -0.705 0.000 0.936 38 G HN 1.339 nan 8.290 nan 0.000 0.479 39 V N 0.180 120.065 119.914 -0.050 0.000 2.823 39 V HA 0.631 4.743 4.120 -0.013 0.000 0.312 39 V C -2.185 173.904 176.094 -0.009 0.000 1.072 39 V CA -2.250 60.105 62.300 0.092 0.000 0.937 39 V CB 2.321 34.240 31.823 0.161 0.000 1.013 39 V HN 0.433 nan 8.190 nan 0.000 0.430 40 P HA 0.150 nan 4.420 nan 0.000 0.216 40 P C 0.641 177.695 177.300 -0.410 0.000 1.150 40 P CA 1.912 64.897 63.100 -0.192 0.000 0.837 40 P CB 0.090 31.745 31.700 -0.076 0.000 0.786 41 G N -2.264 106.360 108.800 -0.293 0.000 2.733 41 G HA2 0.529 4.480 3.960 -0.013 0.000 0.297 41 G HA3 0.529 4.480 3.960 -0.013 0.000 0.297 41 G C -1.326 173.239 174.900 -0.558 0.000 1.452 41 G CA -0.149 44.727 45.100 -0.374 0.000 0.940 41 G HN 0.150 nan 8.290 nan 0.000 0.547 42 A N 0.744 123.088 122.820 -0.793 0.000 2.561 42 A HA 0.544 4.856 4.320 -0.013 0.000 0.234 42 A C 0.817 177.833 177.584 -0.946 0.000 1.055 42 A CA 1.001 52.048 52.037 -1.650 0.000 0.756 42 A CB -0.539 17.884 19.000 -0.963 0.000 0.986 42 A HN 1.741 nan 8.150 nan 0.000 0.505 43 F N -0.912 118.290 119.950 -1.247 0.000 2.748 43 F HA -0.243 4.277 4.527 -0.011 0.000 0.370 43 F C 1.363 177.145 175.800 -0.031 0.000 0.620 43 F CA 1.374 59.217 58.000 -0.261 0.000 1.233 43 F CB -2.452 36.471 39.000 -0.128 0.000 1.708 43 F HN 0.924 nan 8.300 nan 0.000 0.298 44 T N -2.207 112.378 114.554 0.052 0.000 2.904 44 T HA 0.466 4.808 4.350 -0.013 0.000 0.290 44 T C -1.271 173.544 174.700 0.192 0.000 1.018 44 T CA -1.304 60.889 62.100 0.155 0.000 1.075 44 T CB 2.109 71.089 68.868 0.187 0.000 0.986 44 T HN -0.215 nan 8.240 nan 0.000 0.523 45 P HA 0.007 nan 4.420 nan 0.000 0.214 45 P C 1.839 179.240 177.300 0.169 0.000 1.163 45 P CA 1.444 64.646 63.100 0.171 0.000 0.883 45 P CB -0.446 31.329 31.700 0.125 0.000 0.788 46 G N -0.791 108.099 108.800 0.151 0.000 2.402 46 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.216 46 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.216 46 G C 1.580 176.597 174.900 0.195 0.000 1.162 46 G CA 0.988 46.172 45.100 0.140 0.000 0.777 46 G HN 0.240 nan 8.290 nan 0.000 0.539 47 C N 0.818 120.265 119.300 0.246 0.000 2.425 47 C HA 0.011 4.463 4.460 -0.013 0.000 0.277 47 C C 3.351 178.585 174.990 0.406 0.000 1.280 47 C CA 1.281 60.521 59.018 0.369 0.000 1.744 47 C CB -0.805 27.124 27.740 0.314 0.000 1.989 47 C HN 0.385 nan 8.230 nan 0.000 0.491 48 S N 0.056 115.971 115.700 0.359 0.000 2.439 48 S HA -0.025 4.436 4.470 -0.013 0.000 0.224 48 S C 1.858 176.504 174.600 0.077 0.000 1.029 48 S CA 0.833 59.171 58.200 0.231 0.000 0.946 48 S CB -0.042 63.465 63.200 0.512 0.000 0.797 48 S HN 0.543 nan 8.310 nan 0.000 0.504 49 K N 0.689 121.181 120.400 0.153 0.000 2.334 49 K HA 0.289 4.601 4.320 -0.013 0.000 0.195 49 K C 1.344 177.989 176.600 0.074 0.000 1.045 49 K CA 0.763 57.127 56.287 0.130 0.000 1.004 49 K CB -0.118 32.459 32.500 0.129 0.000 0.837 49 K HN 0.264 nan 8.250 nan 0.000 0.510 50 T N -1.162 113.440 114.554 0.080 0.000 3.221 50 T HA 0.072 4.414 4.350 -0.013 0.000 0.250 50 T C 1.574 176.324 174.700 0.084 0.000 0.988 50 T CA 0.005 62.138 62.100 0.055 0.000 1.163 50 T CB -0.024 68.871 68.868 0.044 0.000 1.098 50 T HN 0.254 nan 8.240 nan 0.000 0.422 51 H N 0.637 119.722 119.070 0.025 0.000 2.256 51 H HA -0.042 4.506 4.556 -0.015 0.000 0.299 51 H C 2.336 177.686 175.328 0.037 0.000 1.071 51 H CA 1.435 57.508 56.048 0.041 0.000 1.280 51 H CB -0.081 29.772 29.762 0.152 0.000 1.370 51 H HN 0.056 nan 8.280 nan 0.000 0.490 52 L N 1.364 122.656 121.223 0.114 0.000 1.989 52 L HA -0.077 4.255 4.340 -0.013 0.000 0.211 52 L C -1.022 175.803 176.870 -0.076 0.000 1.071 52 L CA 1.605 56.433 54.840 -0.020 0.000 0.749 52 L CB -1.178 40.627 42.059 -0.422 0.000 0.890 52 L HN 0.233 nan 8.230 nan 0.000 0.431 53 P HA -0.093 nan 4.420 nan 0.000 0.218 53 P C 1.721 178.976 177.300 -0.075 0.000 1.148 53 P CA 1.824 64.876 63.100 -0.081 0.000 0.822 53 P CB -0.508 31.169 31.700 -0.038 0.000 0.784 54 G N -0.783 107.950 108.800 -0.112 0.000 2.446 54 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.217 54 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.217 54 G C 1.274 175.973 174.900 -0.336 0.000 1.168 54 G CA 0.523 45.481 45.100 -0.236 0.000 0.771 54 G HN 0.160 nan 8.290 nan 0.000 0.551 55 F N 0.357 120.173 119.950 -0.224 0.000 2.206 55 F HA 0.007 4.526 4.527 -0.015 0.000 0.298 55 F C 2.840 178.586 175.800 -0.091 0.000 1.090 55 F CA 0.570 58.449 58.000 -0.203 0.000 1.323 55 F CB -0.405 38.385 39.000 -0.352 0.000 1.028 55 F HN -0.028 nan 8.300 nan 0.000 0.492 56 V N -0.093 119.865 119.914 0.073 0.000 2.295 56 V HA -0.287 3.825 4.120 -0.013 0.000 0.246 56 V C 2.136 178.229 176.094 -0.003 0.000 1.049 56 V CA 2.048 64.365 62.300 0.028 0.000 1.024 56 V CB -0.616 31.203 31.823 -0.007 0.000 0.648 56 V HN 0.286 nan 8.190 nan 0.000 0.447 57 E N -0.361 119.818 120.200 -0.035 0.000 2.118 57 E HA -0.214 4.127 4.350 -0.013 0.000 0.195 57 E C 1.998 178.569 176.600 -0.049 0.000 0.992 57 E CA 1.008 57.381 56.400 -0.044 0.000 0.804 57 E CB -0.070 29.592 29.700 -0.064 0.000 0.741 57 E HN 0.512 nan 8.360 nan 0.000 0.458 58 Q N -0.679 119.077 119.800 -0.073 0.000 2.280 58 Q HA 0.186 4.518 4.340 -0.013 0.000 0.202 58 Q C 1.538 177.530 176.000 -0.014 0.000 0.903 58 Q CA 0.251 56.011 55.803 -0.072 0.000 0.948 58 Q CB 0.777 29.423 28.738 -0.153 0.000 1.058 58 Q HN 0.214 nan 8.270 nan 0.000 0.493 59 A N 1.154 123.981 122.820 0.012 0.000 1.892 59 A HA -0.251 4.060 4.320 -0.013 0.000 0.218 59 A C 1.902 179.502 177.584 0.027 0.000 1.188 59 A CA 1.788 53.848 52.037 0.040 0.000 0.631 59 A CB -0.161 18.861 19.000 0.036 0.000 0.822 59 A HN 0.292 nan 8.150 nan 0.000 0.447 60 E N 0.004 120.210 120.200 0.010 0.000 2.106 60 E HA 0.056 4.398 4.350 -0.013 0.000 0.192 60 E C 2.175 178.779 176.600 0.006 0.000 0.984 60 E CA 1.138 57.542 56.400 0.007 0.000 0.806 60 E CB -0.434 29.267 29.700 0.001 0.000 0.750 60 E HN 0.591 nan 8.360 nan 0.000 0.458 61 A N 0.692 123.511 122.820 -0.001 0.000 1.933 61 A HA -0.135 4.177 4.320 -0.013 0.000 0.218 61 A C 2.144 179.733 177.584 0.009 0.000 1.175 61 A CA 1.053 53.087 52.037 -0.005 0.000 0.628 61 A CB -0.569 18.418 19.000 -0.021 0.000 0.814 61 A HN 0.179 nan 8.150 nan 0.000 0.444 62 L N -0.795 120.442 121.223 0.023 0.000 2.044 62 L HA -0.157 4.175 4.340 -0.013 0.000 0.205 62 L C 2.539 179.436 176.870 0.045 0.000 1.075 62 L CA 1.534 56.403 54.840 0.047 0.000 0.747 62 L CB -0.426 41.684 42.059 0.086 0.000 0.903 62 L HN 0.321 nan 8.230 nan 0.000 0.435 63 K N 0.260 120.683 120.400 0.039 0.000 2.103 63 K HA -0.173 4.138 4.320 -0.013 0.000 0.207 63 K C 2.062 178.676 176.600 0.024 0.000 1.048 63 K CA 1.407 57.712 56.287 0.031 0.000 0.930 63 K CB -0.301 32.213 32.500 0.024 0.000 0.716 63 K HN 0.291 nan 8.250 nan 0.000 0.444 64 A N 1.417 124.248 122.820 0.018 0.000 2.121 64 A HA -0.121 4.190 4.320 -0.013 0.000 0.218 64 A C 1.442 179.035 177.584 0.015 0.000 1.154 64 A CA 1.193 53.237 52.037 0.013 0.000 0.679 64 A CB -0.068 18.937 19.000 0.007 0.000 0.795 64 A HN 0.184 nan 8.150 nan 0.000 0.458 65 K N -1.508 118.904 120.400 0.021 0.000 2.399 65 K HA 0.304 4.616 4.320 -0.013 0.000 0.204 65 K C 0.822 177.440 176.600 0.029 0.000 1.023 65 K CA 0.377 56.678 56.287 0.023 0.000 1.127 65 K CB 0.276 32.790 32.500 0.024 0.000 0.856 65 K HN 0.538 nan 8.250 nan 0.000 0.514 66 G N 1.085 109.903 108.800 0.029 0.000 2.157 66 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.248 66 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.248 66 G C 0.111 175.038 174.900 0.044 0.000 0.979 66 G CA -0.112 45.008 45.100 0.032 0.000 0.650 66 G HN 0.125 nan 8.290 nan 0.000 0.529 67 V N 1.157 121.103 119.914 0.053 0.000 2.415 67 V HA 0.223 4.335 4.120 -0.013 0.000 0.267 67 V C 1.363 177.495 176.094 0.065 0.000 1.042 67 V CA 0.841 63.185 62.300 0.073 0.000 1.000 67 V CB 1.231 33.109 31.823 0.091 0.000 1.015 67 V HN 0.519 nan 8.190 nan 0.000 0.478 68 Q N 3.296 123.135 119.800 0.065 0.000 2.376 68 Q HA 0.224 4.556 4.340 -0.013 0.000 0.206 68 Q C 0.284 176.297 176.000 0.023 0.000 0.921 68 Q CA 0.379 56.204 55.803 0.038 0.000 0.911 68 Q CB 1.433 30.189 28.738 0.029 0.000 1.032 68 Q HN 0.604 nan 8.270 nan 0.000 0.510 69 V N 0.249 120.192 119.914 0.047 0.000 2.760 69 V HA 0.488 4.600 4.120 -0.013 0.000 0.309 69 V C -1.598 174.541 176.094 0.074 0.000 1.077 69 V CA -0.764 61.535 62.300 -0.002 0.000 0.910 69 V CB 2.234 33.967 31.823 -0.150 0.000 1.008 69 V HN -0.205 nan 8.190 nan 0.000 0.424 70 V N 6.084 126.018 119.914 0.034 0.000 2.483 70 V HA 0.913 5.025 4.120 -0.013 0.000 0.297 70 V C 0.115 176.186 176.094 -0.040 0.000 1.027 70 V CA 0.072 62.410 62.300 0.063 0.000 0.855 70 V CB 1.469 33.361 31.823 0.116 0.000 0.995 70 V HN 1.246 nan 8.190 nan 0.000 0.424 71 A N 3.475 126.237 122.820 -0.096 0.000 2.371 71 A HA 0.756 5.068 4.320 -0.013 0.000 0.311 71 A C -0.677 176.533 177.584 -0.622 0.000 1.068 71 A CA -0.482 51.394 52.037 -0.269 0.000 0.744 71 A CB 1.650 20.520 19.000 -0.215 0.000 1.239 71 A HN 0.978 nan 8.150 nan 0.000 0.435 72 C N 3.615 122.423 119.300 -0.819 0.000 2.303 72 C HA 0.787 5.238 4.460 -0.013 0.000 0.326 72 C C -0.766 173.848 174.990 -0.627 0.000 1.285 72 C CA -0.525 57.730 59.018 -1.271 0.000 1.675 72 C CB -0.166 26.831 27.740 -1.239 0.000 2.289 72 C HN 0.911 nan 8.230 nan 0.000 0.512 73 L N 6.408 127.294 121.223 -0.563 0.000 2.346 73 L HA 0.833 5.165 4.340 -0.013 0.000 0.276 73 L C -0.044 176.707 176.870 -0.199 0.000 1.006 73 L CA 0.604 55.257 54.840 -0.313 0.000 0.817 73 L CB 2.044 43.915 42.059 -0.313 0.000 1.272 73 L HN 0.937 nan 8.230 nan 0.000 0.421 74 S N 2.626 118.258 115.700 -0.115 0.000 2.588 74 S HA 0.645 5.107 4.470 -0.013 0.000 0.275 74 S C -0.953 173.613 174.600 -0.057 0.000 1.130 74 S CA -0.867 57.277 58.200 -0.093 0.000 0.855 74 S CB 1.557 64.673 63.200 -0.140 0.000 1.116 74 S HN 0.323 nan 8.310 nan 0.000 0.472 75 V N 2.710 122.582 119.914 -0.070 0.000 2.276 75 V HA 0.418 4.530 4.120 -0.013 0.000 0.249 75 V C -0.280 175.777 176.094 -0.062 0.000 1.160 75 V CA -0.013 62.261 62.300 -0.043 0.000 1.042 75 V CB -1.371 30.425 31.823 -0.045 0.000 1.224 75 V HN 0.871 nan 8.190 nan 0.000 0.496 76 N N 1.681 120.367 118.700 -0.024 0.000 2.708 76 N HA 0.412 5.144 4.740 -0.013 0.000 0.257 76 N C -1.252 174.272 175.510 0.023 0.000 1.373 76 N CA -0.986 52.059 53.050 -0.007 0.000 0.843 76 N CB 1.926 40.400 38.487 -0.021 0.000 1.503 76 N HN 0.658 nan 8.380 nan 0.000 0.504 77 D N -0.351 120.070 120.400 0.034 0.000 2.358 77 D HA 0.387 5.019 4.640 -0.013 0.000 0.244 77 D C 0.601 176.911 176.300 0.018 0.000 1.163 77 D CA -0.689 53.318 54.000 0.011 0.000 0.945 77 D CB 0.854 41.678 40.800 0.039 0.000 1.152 77 D HN 0.518 nan 8.370 nan 0.000 0.451 78 A N 0.541 123.310 122.820 -0.085 0.000 2.066 78 A HA -0.035 4.277 4.320 -0.013 0.000 0.218 78 A C 1.667 179.233 177.584 -0.029 0.000 1.157 78 A CA 0.536 52.526 52.037 -0.078 0.000 0.670 78 A CB -0.901 18.009 19.000 -0.150 0.000 0.804 78 A HN 0.574 nan 8.150 nan 0.000 0.453 79 F N -0.184 119.794 119.950 0.047 0.000 2.102 79 F HA -0.152 4.367 4.527 -0.014 0.000 0.298 79 F C 2.480 178.351 175.800 0.120 0.000 1.105 79 F CA 1.469 59.507 58.000 0.063 0.000 1.239 79 F CB -0.956 38.065 39.000 0.036 0.000 0.991 79 F HN 0.032 nan 8.300 nan 0.000 0.474 80 V N 0.102 120.208 119.914 0.320 0.000 2.295 80 V HA -0.309 3.803 4.120 -0.013 0.000 0.246 80 V C 2.541 178.851 176.094 0.360 0.000 1.049 80 V CA 2.447 64.947 62.300 0.333 0.000 1.024 80 V CB -1.328 30.640 31.823 0.242 0.000 0.648 80 V HN 0.567 nan 8.190 nan 0.000 0.447 81 T N -1.582 113.112 114.554 0.233 0.000 2.821 81 T HA -0.080 4.262 4.350 -0.013 0.000 0.267 81 T C 1.982 176.826 174.700 0.240 0.000 1.046 81 T CA 1.428 63.669 62.100 0.236 0.000 1.139 81 T CB -0.838 68.117 68.868 0.145 0.000 0.871 81 T HN 0.469 nan 8.240 nan 0.000 0.454 82 G N 1.405 110.320 108.800 0.193 0.000 2.421 82 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.216 82 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.216 82 G C 1.706 176.725 174.900 0.198 0.000 1.171 82 G CA 0.587 45.782 45.100 0.158 0.000 0.775 82 G HN 0.436 nan 8.290 nan 0.000 0.543 83 E N -0.340 120.033 120.200 0.289 0.000 2.106 83 E HA -0.095 4.247 4.350 -0.013 0.000 0.192 83 E C 2.017 178.857 176.600 0.400 0.000 0.984 83 E CA 0.506 57.106 56.400 0.334 0.000 0.806 83 E CB -0.315 29.611 29.700 0.376 0.000 0.750 83 E HN 0.611 nan 8.360 nan 0.000 0.458 84 W N 1.833 123.198 121.300 0.108 0.000 2.355 84 W HA -0.091 4.564 4.660 -0.008 0.000 0.309 84 W C 2.313 178.792 176.519 -0.068 0.000 1.206 84 W CA 2.181 59.329 57.345 -0.329 0.000 1.284 84 W CB -0.876 28.198 29.460 -0.645 0.000 1.145 84 W HN 0.083 nan 8.180 nan 0.000 0.502 85 G N 0.227 109.023 108.800 -0.007 0.000 2.440 85 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.218 85 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.218 85 G C 1.687 176.543 174.900 -0.072 0.000 1.154 85 G CA 1.103 46.121 45.100 -0.137 0.000 0.767 85 G HN 0.276 nan 8.290 nan 0.000 0.552 86 R N 0.456 120.961 120.500 0.008 0.000 2.096 86 R HA 0.002 4.334 4.340 -0.013 0.000 0.235 86 R C 2.958 179.247 176.300 -0.018 0.000 1.127 86 R CA 1.061 57.169 56.100 0.012 0.000 0.968 86 R CB -0.377 29.956 30.300 0.055 0.000 0.861 86 R HN 0.357 nan 8.270 nan 0.000 0.440 87 A N 0.429 123.237 122.820 -0.020 0.000 2.070 87 A HA -0.136 4.176 4.320 -0.013 0.000 0.220 87 A C 1.087 178.445 177.584 -0.376 0.000 1.159 87 A CA 1.138 53.099 52.037 -0.128 0.000 0.656 87 A CB -0.245 18.734 19.000 -0.035 0.000 0.800 87 A HN 0.335 nan 8.150 nan 0.000 0.453 88 H N -1.099 117.865 119.070 -0.176 0.000 2.581 88 H HA 0.191 4.737 4.556 -0.016 0.000 0.275 88 H C -0.401 174.843 175.328 -0.140 0.000 1.126 88 H CA 0.067 55.998 56.048 -0.195 0.000 1.097 88 H CB 0.139 29.677 29.762 -0.372 0.000 1.626 88 H HN 0.505 nan 8.280 nan 0.000 0.565 89 K N 0.369 120.747 120.400 -0.035 0.000 3.148 89 K HA -0.191 4.121 4.320 -0.013 0.000 0.267 89 K C 0.901 177.485 176.600 -0.027 0.000 0.996 89 K CA 0.383 56.654 56.287 -0.026 0.000 0.737 89 K CB -1.192 31.297 32.500 -0.019 0.000 1.308 89 K HN 0.381 nan 8.250 nan 0.000 0.470 90 A N 0.632 123.424 122.820 -0.045 0.000 2.169 90 A HA -0.038 4.274 4.320 -0.013 0.000 0.212 90 A C 0.804 178.365 177.584 -0.038 0.000 1.153 90 A CA 0.452 52.456 52.037 -0.055 0.000 0.756 90 A CB 0.016 18.953 19.000 -0.105 0.000 0.813 90 A HN 0.476 nan 8.150 nan 0.000 0.471 91 E N 0.126 120.308 120.200 -0.030 0.000 2.558 91 E HA 0.280 4.622 4.350 -0.013 0.000 0.255 91 E C 1.180 177.768 176.600 -0.019 0.000 0.968 91 E CA 1.002 57.388 56.400 -0.023 0.000 0.939 91 E CB -0.449 29.243 29.700 -0.014 0.000 0.921 91 E HN 0.874 nan 8.360 nan 0.000 0.477 92 G N 4.298 113.085 108.800 -0.022 0.000 2.162 92 G HA2 -0.364 3.588 3.960 -0.013 0.000 0.260 92 G HA3 -0.364 3.588 3.960 -0.013 0.000 0.260 92 G C 0.766 175.659 174.900 -0.012 0.000 0.976 92 G CA 0.853 45.942 45.100 -0.017 0.000 0.655 92 G HN 0.579 nan 8.290 nan 0.000 0.533 93 K N -1.618 118.775 120.400 -0.011 0.000 2.412 93 K HA 0.468 4.780 4.320 -0.013 0.000 0.201 93 K C 0.248 176.858 176.600 0.016 0.000 1.275 93 K CA 0.775 57.066 56.287 0.005 0.000 0.910 93 K CB 1.264 33.768 32.500 0.007 0.000 1.346 93 K HN 0.229 nan 8.250 nan 0.000 0.490 94 V N 3.207 123.117 119.914 -0.007 0.000 2.686 94 V HA 0.324 4.436 4.120 -0.013 0.000 0.306 94 V C -0.842 175.203 176.094 -0.082 0.000 1.065 94 V CA -1.085 61.202 62.300 -0.021 0.000 0.894 94 V CB 1.881 33.717 31.823 0.022 0.000 1.004 94 V HN 0.181 nan 8.190 nan 0.000 0.424 95 R N 4.258 124.689 120.500 -0.115 0.000 2.340 95 R HA 0.432 4.764 4.340 -0.013 0.000 0.300 95 R C -1.070 175.123 176.300 -0.177 0.000 1.069 95 R CA -0.571 55.448 56.100 -0.135 0.000 0.984 95 R CB 0.921 31.127 30.300 -0.157 0.000 1.003 95 R HN 0.373 nan 8.270 nan 0.000 0.459 96 L N 5.619 126.762 121.223 -0.133 0.000 2.265 96 L HA 0.435 4.767 4.340 -0.013 0.000 0.289 96 L C 0.029 176.846 176.870 -0.088 0.000 1.033 96 L CA -0.258 54.513 54.840 -0.116 0.000 0.814 96 L CB 0.817 42.854 42.059 -0.036 0.000 1.203 96 L HN 0.412 nan 8.230 nan 0.000 0.423 97 L N 3.046 124.194 121.223 -0.124 0.000 2.346 97 L HA 0.725 5.057 4.340 -0.013 0.000 0.276 97 L C 0.181 177.017 176.870 -0.056 0.000 1.006 97 L CA -0.642 54.137 54.840 -0.102 0.000 0.817 97 L CB 2.053 44.012 42.059 -0.168 0.000 1.272 97 L HN 0.623 nan 8.230 nan 0.000 0.421 98 A N 1.262 124.090 122.820 0.014 0.000 2.288 98 A HA 0.518 4.829 4.320 -0.013 0.000 0.320 98 A C -0.841 176.820 177.584 0.129 0.000 1.217 98 A CA -0.337 51.740 52.037 0.068 0.000 0.840 98 A CB 0.872 19.932 19.000 0.100 0.000 1.179 98 A HN 0.684 nan 8.150 nan 0.000 0.504 99 D N 3.682 124.136 120.400 0.089 0.000 2.502 99 D HA 0.311 4.943 4.640 -0.013 0.000 0.301 99 D C -1.686 174.682 176.300 0.113 0.000 1.202 99 D CA -1.773 52.299 54.000 0.120 0.000 0.878 99 D CB 1.075 41.921 40.800 0.076 0.000 1.062 99 D HN 0.202 nan 8.370 nan 0.000 0.499 100 P HA -0.121 nan 4.420 nan 0.000 0.218 100 P C 1.083 178.419 177.300 0.060 0.000 1.149 100 P CA 1.179 64.318 63.100 0.065 0.000 0.817 100 P CB -0.056 31.659 31.700 0.025 0.000 0.785 101 T N -5.370 109.235 114.554 0.085 0.000 3.144 101 T HA 0.363 4.705 4.350 -0.013 0.000 0.249 101 T C 1.365 176.103 174.700 0.063 0.000 1.089 101 T CA 0.329 62.468 62.100 0.066 0.000 0.989 101 T CB -1.142 67.768 68.868 0.070 0.000 0.992 101 T HN 0.235 nan 8.240 nan 0.000 0.540 102 G N 1.029 109.873 108.800 0.074 0.000 2.249 102 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.273 102 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.273 102 G C 1.050 176.001 174.900 0.085 0.000 1.036 102 G CA 0.133 45.281 45.100 0.079 0.000 0.824 102 G HN 1.016 nan 8.290 nan 0.000 0.504 103 A N -0.547 122.332 122.820 0.097 0.000 1.902 103 A HA 0.161 4.473 4.320 -0.013 0.000 0.217 103 A C 1.959 179.595 177.584 0.086 0.000 1.181 103 A CA 2.102 54.185 52.037 0.078 0.000 0.623 103 A CB -0.363 18.685 19.000 0.080 0.000 0.818 103 A HN 1.240 nan 8.150 nan 0.000 0.443 104 F N 1.013 120.965 119.950 0.003 0.000 2.102 104 F HA 0.001 4.520 4.527 -0.014 0.000 0.298 104 F C 2.338 178.127 175.800 -0.017 0.000 1.105 104 F CA 1.657 59.655 58.000 -0.003 0.000 1.239 104 F CB -0.682 38.330 39.000 0.019 0.000 0.991 104 F HN 0.205 nan 8.300 nan 0.000 0.474 105 G N 0.072 108.936 108.800 0.105 0.000 2.422 105 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.218 105 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.218 105 G C 1.710 176.552 174.900 -0.096 0.000 1.146 105 G CA 0.860 45.959 45.100 -0.002 0.000 0.769 105 G HN 0.345 nan 8.290 nan 0.000 0.547 106 K N 0.064 120.429 120.400 -0.058 0.000 2.057 106 K HA -0.061 4.251 4.320 -0.013 0.000 0.207 106 K C 2.344 178.875 176.600 -0.115 0.000 1.049 106 K CA 1.343 57.591 56.287 -0.064 0.000 0.931 106 K CB -0.044 32.440 32.500 -0.027 0.000 0.714 106 K HN 0.339 nan 8.250 nan 0.000 0.440 107 E N 0.472 120.571 120.200 -0.169 0.000 2.274 107 E HA -0.100 4.242 4.350 -0.013 0.000 0.194 107 E C 1.300 177.737 176.600 -0.270 0.000 0.996 107 E CA 1.443 57.724 56.400 -0.199 0.000 0.840 107 E CB 0.164 29.745 29.700 -0.197 0.000 0.772 107 E HN 0.322 nan 8.360 nan 0.000 0.491 108 T N -3.269 111.058 114.554 -0.378 0.000 3.044 108 T HA 0.152 4.494 4.350 -0.013 0.000 0.260 108 T C 0.269 174.815 174.700 -0.256 0.000 1.019 108 T CA 0.267 62.136 62.100 -0.386 0.000 0.921 108 T CB 0.039 68.495 68.868 -0.686 0.000 1.053 108 T HN 0.063 nan 8.240 nan 0.000 0.533 109 D N 0.455 120.743 120.400 -0.187 0.000 2.772 109 D HA -0.136 4.496 4.640 -0.013 0.000 0.233 109 D C 0.255 176.488 176.300 -0.111 0.000 1.143 109 D CA 0.364 54.292 54.000 -0.119 0.000 0.700 109 D CB -1.730 39.012 40.800 -0.095 0.000 1.076 109 D HN 0.574 nan 8.370 nan 0.000 0.430 110 L N -0.333 120.814 121.223 -0.128 0.000 2.769 110 L HA 0.269 4.601 4.340 -0.013 0.000 0.240 110 L C 0.953 177.835 176.870 0.019 0.000 1.163 110 L CA -0.283 54.508 54.840 -0.081 0.000 0.962 110 L CB 0.132 42.086 42.059 -0.176 0.000 1.258 110 L HN 0.071 nan 8.230 nan 0.000 0.513 111 L N 0.362 121.591 121.223 0.010 0.000 2.375 111 L HA 0.291 4.623 4.340 -0.013 0.000 0.271 111 L C 0.273 177.167 176.870 0.041 0.000 1.107 111 L CA -0.585 54.278 54.840 0.038 0.000 0.806 111 L CB 1.183 43.257 42.059 0.025 0.000 1.146 111 L HN 0.016 nan 8.230 nan 0.000 0.447 112 L N 0.826 122.082 121.223 0.055 0.000 2.474 112 L HA 0.032 4.364 4.340 -0.013 0.000 0.259 112 L C 0.461 177.362 176.870 0.052 0.000 1.232 112 L CA -0.367 54.510 54.840 0.063 0.000 0.821 112 L CB 0.162 42.273 42.059 0.086 0.000 1.108 112 L HN 0.690 nan 8.230 nan 0.000 0.495 113 D N -0.577 119.855 120.400 0.053 0.000 2.403 113 D HA -0.055 4.577 4.640 -0.013 0.000 0.278 113 D C 0.427 176.760 176.300 0.055 0.000 1.230 113 D CA -0.170 53.856 54.000 0.044 0.000 1.062 113 D CB 0.043 40.866 40.800 0.037 0.000 1.119 113 D HN 0.632 nan 8.370 nan 0.000 0.557 114 D N -1.618 118.810 120.400 0.046 0.000 2.340 114 D HA -0.019 4.613 4.640 -0.013 0.000 0.220 114 D C 1.221 177.554 176.300 0.055 0.000 1.039 114 D CA 0.035 54.064 54.000 0.050 0.000 0.866 114 D CB -0.194 40.627 40.800 0.035 0.000 0.913 114 D HN 0.168 nan 8.370 nan 0.000 0.523 115 S N 0.102 115.836 115.700 0.057 0.000 2.383 115 S HA -0.010 4.452 4.470 -0.013 0.000 0.229 115 S C 1.670 176.300 174.600 0.050 0.000 1.030 115 S CA 0.687 58.916 58.200 0.048 0.000 1.002 115 S CB -0.069 63.160 63.200 0.049 0.000 0.829 115 S HN 0.370 nan 8.310 nan 0.000 0.467 116 L N 0.675 121.951 121.223 0.089 0.000 2.769 116 L HA 0.235 4.567 4.340 -0.013 0.000 0.240 116 L C 1.355 178.296 176.870 0.117 0.000 1.163 116 L CA -0.093 54.798 54.840 0.085 0.000 0.962 116 L CB 0.216 42.381 42.059 0.177 0.000 1.258 116 L HN 0.091 nan 8.230 nan 0.000 0.513 117 V N 0.018 119.997 119.914 0.109 0.000 2.490 117 V HA -0.271 3.841 4.120 -0.013 0.000 0.250 117 V C 2.593 178.724 176.094 0.062 0.000 1.061 117 V CA 2.252 64.616 62.300 0.108 0.000 1.064 117 V CB -0.365 31.503 31.823 0.076 0.000 0.670 117 V HN 0.704 nan 8.190 nan 0.000 0.461 118 S N -0.550 115.162 115.700 0.020 0.000 2.447 118 S HA -0.061 4.400 4.470 -0.013 0.000 0.233 118 S C 1.807 176.383 174.600 -0.040 0.000 1.006 118 S CA 1.445 59.642 58.200 -0.006 0.000 0.957 118 S CB -0.393 62.798 63.200 -0.015 0.000 0.773 118 S HN 0.577 nan 8.310 nan 0.000 0.507 119 I N -1.112 119.401 120.570 -0.096 0.000 2.810 119 I HA 0.180 4.342 4.170 -0.013 0.000 0.262 119 I C 1.542 177.544 176.117 -0.191 0.000 1.131 119 I CA 0.588 61.757 61.300 -0.219 0.000 1.453 119 I CB 0.002 37.739 38.000 -0.438 0.000 1.161 119 I HN 0.191 nan 8.210 nan 0.000 0.444 120 F N 0.476 120.433 119.950 0.010 0.000 2.530 120 F HA 0.260 4.788 4.527 0.001 0.000 0.292 120 F C 2.014 177.819 175.800 0.009 0.000 1.109 120 F CA 0.744 58.749 58.000 0.009 0.000 1.450 120 F CB -0.273 38.734 39.000 0.012 0.000 1.114 120 F HN 0.165 nan 8.300 nan 0.000 0.560 121 G N 0.337 109.244 108.800 0.177 0.000 2.213 121 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.236 121 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.236 121 G C 0.020 174.978 174.900 0.097 0.000 0.991 121 G CA 0.292 45.456 45.100 0.107 0.000 0.629 121 G HN 0.580 nan 8.290 nan 0.000 0.517 122 N N -1.690 117.086 118.700 0.126 0.000 3.339 122 N HA 0.477 5.209 4.740 -0.013 0.000 0.275 122 N C -0.888 174.679 175.510 0.094 0.000 1.514 122 N CA -1.033 52.069 53.050 0.085 0.000 0.879 122 N CB 0.306 38.827 38.487 0.057 0.000 1.557 122 N HN 0.223 nan 8.380 nan 0.000 0.524 123 R N 0.252 120.787 120.500 0.058 0.000 2.202 123 R HA 0.436 4.768 4.340 -0.013 0.000 0.334 123 R C -0.128 176.175 176.300 0.005 0.000 1.036 123 R CA -0.695 55.435 56.100 0.050 0.000 0.878 123 R CB 0.654 30.980 30.300 0.042 0.000 1.067 123 R HN 0.342 nan 8.270 nan 0.000 0.457 124 R N 2.100 122.576 120.500 -0.040 0.000 2.549 124 R HA 0.365 4.697 4.340 -0.013 0.000 0.259 124 R C 0.294 176.574 176.300 -0.033 0.000 1.095 124 R CA -0.963 55.055 56.100 -0.136 0.000 1.148 124 R CB 0.468 30.503 30.300 -0.442 0.000 1.181 124 R HN 0.424 nan 8.270 nan 0.000 0.571 125 L N 1.692 122.910 121.223 -0.008 0.000 2.417 125 L HA 0.185 4.517 4.340 -0.013 0.000 0.268 125 L C 0.854 177.799 176.870 0.126 0.000 1.158 125 L CA 0.062 54.967 54.840 0.109 0.000 0.819 125 L CB 0.349 42.530 42.059 0.203 0.000 1.112 125 L HN 0.218 nan 8.230 nan 0.000 0.458 126 K N 2.265 122.772 120.400 0.180 0.000 2.414 126 K HA 0.096 4.408 4.320 -0.013 0.000 0.272 126 K C 0.063 176.842 176.600 0.299 0.000 0.993 126 K CA -0.211 56.194 56.287 0.197 0.000 0.964 126 K CB 0.423 33.029 32.500 0.177 0.000 0.925 126 K HN 0.427 nan 8.250 nan 0.000 0.487 127 R N 3.029 123.668 120.500 0.232 0.000 2.401 127 R HA 0.137 4.469 4.340 -0.013 0.000 0.299 127 R C -0.865 175.635 176.300 0.332 0.000 1.064 127 R CA 0.104 56.348 56.100 0.240 0.000 1.000 127 R CB 0.099 30.481 30.300 0.136 0.000 0.973 127 R HN 0.527 nan 8.270 nan 0.000 0.438 128 F N 0.424 120.521 119.950 0.245 0.000 2.686 128 F HA 0.589 5.108 4.527 -0.014 0.000 0.311 128 F C -1.568 174.398 175.800 0.276 0.000 1.128 128 F CA -0.959 57.163 58.000 0.204 0.000 0.946 128 F CB 1.394 40.486 39.000 0.152 0.000 1.336 128 F HN 0.451 nan 8.300 nan 0.000 0.457 129 S N 1.879 117.797 115.700 0.364 0.000 2.569 129 S HA 0.865 5.327 4.470 -0.013 0.000 0.280 129 S C -1.312 173.497 174.600 0.349 0.000 1.111 129 S CA -0.816 57.536 58.200 0.253 0.000 0.887 129 S CB 2.079 65.433 63.200 0.258 0.000 1.095 129 S HN 0.913 nan 8.310 nan 0.000 0.476 130 M N 1.892 121.637 119.600 0.242 0.000 2.484 130 M HA 0.454 4.926 4.480 -0.013 0.000 0.289 130 M C -1.650 174.684 176.300 0.057 0.000 1.206 130 M CA -0.730 54.667 55.300 0.160 0.000 0.892 130 M CB 2.624 35.316 32.600 0.153 0.000 1.712 130 M HN 0.580 nan 8.290 nan 0.000 0.462 131 V N 3.245 123.177 119.914 0.029 0.000 2.394 131 V HA 0.525 4.637 4.120 -0.013 0.000 0.282 131 V C -0.568 175.480 176.094 -0.076 0.000 1.031 131 V CA -0.647 61.651 62.300 -0.004 0.000 0.881 131 V CB 1.573 33.411 31.823 0.025 0.000 0.982 131 V HN 0.606 nan 8.190 nan 0.000 0.451 132 V N 5.134 124.952 119.914 -0.160 0.000 2.487 132 V HA 0.479 4.591 4.120 -0.013 0.000 0.298 132 V C -0.346 175.694 176.094 -0.089 0.000 1.028 132 V CA -0.601 61.560 62.300 -0.231 0.000 0.860 132 V CB 1.707 33.135 31.823 -0.659 0.000 0.991 132 V HN 0.885 nan 8.190 nan 0.000 0.427 133 Q N 2.346 122.123 119.800 -0.039 0.000 2.327 133 Q HA 0.310 4.642 4.340 -0.013 0.000 0.270 133 Q C -0.478 175.538 176.000 0.026 0.000 1.022 133 Q CA -0.529 55.283 55.803 0.014 0.000 0.773 133 Q CB 1.378 30.124 28.738 0.013 0.000 1.251 133 Q HN 0.881 nan 8.270 nan 0.000 0.457 134 D N 2.244 122.680 120.400 0.061 0.000 2.686 134 D HA -0.222 4.409 4.640 -0.013 0.000 0.235 134 D C 0.719 177.054 176.300 0.058 0.000 1.160 134 D CA 1.875 55.913 54.000 0.064 0.000 0.645 134 D CB -0.999 39.825 40.800 0.040 0.000 1.039 134 D HN 1.056 nan 8.370 nan 0.000 0.423 135 G N -1.289 107.555 108.800 0.073 0.000 2.176 135 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.253 135 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.253 135 G C 0.313 175.214 174.900 0.001 0.000 0.979 135 G CA 0.298 45.433 45.100 0.058 0.000 0.641 135 G HN 0.528 nan 8.290 nan 0.000 0.530 136 I N 1.573 122.134 120.570 -0.016 0.000 2.377 136 I HA 0.401 4.563 4.170 -0.013 0.000 0.293 136 I C 0.917 177.004 176.117 -0.050 0.000 0.987 136 I CA -1.241 60.044 61.300 -0.026 0.000 1.185 136 I CB 1.541 39.534 38.000 -0.011 0.000 1.341 136 I HN -0.121 nan 8.210 nan 0.000 0.455 137 V N 7.838 127.723 119.914 -0.050 0.000 2.450 137 V HA 0.067 4.179 4.120 -0.013 0.000 0.281 137 V C 1.448 177.525 176.094 -0.028 0.000 1.019 137 V CA 0.040 62.310 62.300 -0.050 0.000 1.062 137 V CB 0.164 31.963 31.823 -0.039 0.000 0.979 137 V HN 0.681 nan 8.190 nan 0.000 0.477 138 K N 3.240 123.626 120.400 -0.024 0.000 2.335 138 K HA 0.425 4.737 4.320 -0.013 0.000 0.195 138 K C 0.467 177.070 176.600 0.005 0.000 1.058 138 K CA 0.712 56.995 56.287 -0.007 0.000 0.988 138 K CB 1.092 33.590 32.500 -0.004 0.000 0.880 138 K HN 0.728 nan 8.250 nan 0.000 0.513 139 A N 1.126 123.953 122.820 0.012 0.000 2.520 139 A HA 0.612 4.924 4.320 -0.013 0.000 0.298 139 A C -1.902 175.712 177.584 0.049 0.000 1.051 139 A CA -0.687 51.368 52.037 0.030 0.000 0.690 139 A CB 1.451 20.474 19.000 0.039 0.000 1.281 139 A HN 0.063 nan 8.150 nan 0.000 0.402 140 L N 2.257 123.514 121.223 0.056 0.000 2.439 140 L HA 0.596 4.928 4.340 -0.013 0.000 0.270 140 L C -1.584 175.344 176.870 0.097 0.000 0.972 140 L CA -0.406 54.482 54.840 0.080 0.000 0.836 140 L CB 1.777 43.855 42.059 0.033 0.000 1.255 140 L HN 0.647 nan 8.230 nan 0.000 0.404 141 N N 5.039 123.832 118.700 0.155 0.000 2.483 141 N HA 0.474 5.206 4.740 -0.013 0.000 0.267 141 N C -1.324 174.304 175.510 0.196 0.000 0.998 141 N CA -0.306 52.830 53.050 0.144 0.000 0.918 141 N CB 2.536 41.105 38.487 0.136 0.000 1.215 141 N HN 0.326 nan 8.380 nan 0.000 0.500 142 V N 1.608 121.608 119.914 0.143 0.000 2.417 142 V HA 0.193 4.305 4.120 -0.013 0.000 0.291 142 V C 0.431 176.593 176.094 0.113 0.000 1.024 142 V CA -0.902 61.496 62.300 0.162 0.000 0.861 142 V CB 2.024 33.910 31.823 0.104 0.000 0.985 142 V HN 0.422 nan 8.190 nan 0.000 0.436 143 E N 6.696 126.967 120.200 0.118 0.000 2.480 143 E HA 0.048 4.390 4.350 -0.013 0.000 0.258 143 E C -1.410 175.226 176.600 0.061 0.000 0.984 143 E CA -1.417 55.025 56.400 0.071 0.000 0.930 143 E CB 1.014 30.751 29.700 0.063 0.000 0.936 143 E HN 0.434 nan 8.360 nan 0.000 0.466 144 P HA -0.164 nan 4.420 nan 0.000 0.219 144 P C 0.504 177.827 177.300 0.038 0.000 1.146 144 P CA 1.217 64.339 63.100 0.037 0.000 0.808 144 P CB 0.320 32.037 31.700 0.027 0.000 0.779 145 D N -2.228 118.196 120.400 0.040 0.000 2.402 145 D HA 0.155 4.787 4.640 -0.013 0.000 0.216 145 D C 1.466 177.800 176.300 0.056 0.000 1.128 145 D CA 0.161 54.186 54.000 0.042 0.000 0.833 145 D CB -0.434 40.388 40.800 0.036 0.000 0.971 145 D HN 0.217 nan 8.370 nan 0.000 0.503 146 G N 0.594 109.434 108.800 0.067 0.000 2.396 146 G HA2 -0.394 3.558 3.960 -0.013 0.000 0.242 146 G HA3 -0.394 3.558 3.960 -0.013 0.000 0.242 146 G C 1.227 176.186 174.900 0.098 0.000 1.069 146 G CA 1.236 46.388 45.100 0.087 0.000 0.633 146 G HN 0.760 nan 8.290 nan 0.000 0.517 147 T N -1.615 112.990 114.554 0.084 0.000 2.986 147 T HA 0.561 4.903 4.350 -0.013 0.000 0.264 147 T C 1.575 176.312 174.700 0.061 0.000 0.964 147 T CA 1.127 63.282 62.100 0.092 0.000 0.895 147 T CB 0.596 69.534 68.868 0.116 0.000 1.163 147 T HN 1.459 nan 8.240 nan 0.000 0.517 148 G N 1.538 110.361 108.800 0.039 0.000 2.583 148 G HA2 0.541 4.493 3.960 -0.013 0.000 0.275 148 G HA3 0.541 4.493 3.960 -0.013 0.000 0.275 148 G C -0.592 174.294 174.900 -0.023 0.000 1.342 148 G CA -0.685 44.424 45.100 0.016 0.000 1.030 148 G HN 0.489 nan 8.290 nan 0.000 0.520 149 L N 1.009 122.210 121.223 -0.037 0.000 2.470 149 L HA 0.354 4.686 4.340 -0.013 0.000 0.253 149 L C 0.778 177.609 176.870 -0.066 0.000 1.163 149 L CA -0.325 54.466 54.840 -0.082 0.000 0.932 149 L CB 1.287 43.312 42.059 -0.056 0.000 1.213 149 L HN 0.882 nan 8.230 nan 0.000 0.485 150 T N -4.134 110.380 114.554 -0.066 0.000 3.236 150 T HA -0.038 4.304 4.350 -0.013 0.000 0.146 150 T C 1.597 176.273 174.700 -0.039 0.000 0.898 150 T CA 0.663 62.738 62.100 -0.042 0.000 0.882 150 T CB -0.199 68.658 68.868 -0.018 0.000 1.609 150 T HN 0.433 nan 8.240 nan 0.000 0.316 151 C N 3.151 122.444 119.300 -0.012 0.000 2.437 151 C HA 0.275 4.727 4.460 -0.013 0.000 0.283 151 C C 2.762 177.773 174.990 0.035 0.000 1.424 151 C CA 0.645 59.670 59.018 0.013 0.000 1.782 151 C CB -1.894 25.865 27.740 0.031 0.000 1.833 151 C HN 0.759 nan 8.230 nan 0.000 0.532 152 S N 0.293 116.004 115.700 0.018 0.000 2.575 152 S HA 0.329 4.791 4.470 -0.013 0.000 0.215 152 S C 0.419 175.093 174.600 0.124 0.000 0.966 152 S CA -0.252 57.999 58.200 0.085 0.000 0.911 152 S CB -0.581 62.644 63.200 0.041 0.000 0.780 152 S HN 0.703 nan 8.310 nan 0.000 0.514 153 L N 0.862 122.071 121.223 -0.024 0.000 2.453 153 L HA 0.477 4.809 4.340 -0.013 0.000 0.261 153 L C 1.912 178.643 176.870 -0.233 0.000 1.179 153 L CA -0.277 54.511 54.840 -0.088 0.000 0.813 153 L CB 0.171 42.141 42.059 -0.148 0.000 1.110 153 L HN 0.206 nan 8.230 nan 0.000 0.466 154 A N 2.631 125.002 122.820 -0.749 0.000 1.892 154 A HA -0.108 4.204 4.320 -0.013 0.000 0.218 154 A C -0.299 177.034 177.584 -0.419 0.000 1.188 154 A CA 1.793 53.181 52.037 -1.081 0.000 0.631 154 A CB -1.733 16.419 19.000 -1.415 0.000 0.822 154 A HN 0.730 nan 8.150 nan 0.000 0.447 155 P HA -0.143 nan 4.420 nan 0.000 0.218 155 P C 1.212 178.454 177.300 -0.098 0.000 1.148 155 P CA 1.509 64.513 63.100 -0.161 0.000 0.822 155 P CB -0.138 31.485 31.700 -0.128 0.000 0.784 156 N N -0.782 117.870 118.700 -0.079 0.000 2.244 156 N HA -0.085 4.646 4.740 -0.013 0.000 0.183 156 N C 1.614 177.126 175.510 0.003 0.000 1.016 156 N CA 0.848 53.883 53.050 -0.027 0.000 0.866 156 N CB -0.721 37.761 38.487 -0.009 0.000 0.980 156 N HN 0.038 nan 8.380 nan 0.000 0.430 157 I N -0.191 120.388 120.570 0.016 0.000 2.286 157 I HA -0.179 3.983 4.170 -0.013 0.000 0.245 157 I C 1.832 177.972 176.117 0.038 0.000 1.104 157 I CA 0.606 61.947 61.300 0.068 0.000 1.397 157 I CB -0.063 38.039 38.000 0.170 0.000 1.072 157 I HN 0.175 nan 8.210 nan 0.000 0.417 158 I N 0.704 121.273 120.570 -0.001 0.000 2.151 158 I HA -0.376 3.786 4.170 -0.013 0.000 0.243 158 I C 2.607 178.724 176.117 0.000 0.000 1.080 158 I CA 1.997 63.294 61.300 -0.005 0.000 1.339 158 I CB -0.151 37.826 38.000 -0.038 0.000 1.039 158 I HN 0.302 nan 8.210 nan 0.000 0.409 159 S N -0.262 115.434 115.700 -0.007 0.000 2.469 159 S HA -0.214 4.248 4.470 -0.013 0.000 0.238 159 S C 1.554 176.160 174.600 0.009 0.000 0.998 159 S CA 0.876 59.075 58.200 -0.002 0.000 0.957 159 S CB -0.402 62.793 63.200 -0.008 0.000 0.764 159 S HN 0.588 nan 8.310 nan 0.000 0.514 160 Q N 0.219 120.030 119.800 0.018 0.000 2.247 160 Q HA 0.426 4.758 4.340 -0.013 0.000 0.204 160 Q C 0.174 176.190 176.000 0.027 0.000 0.872 160 Q CA -0.272 55.545 55.803 0.024 0.000 0.951 160 Q CB 0.219 28.978 28.738 0.034 0.000 1.099 160 Q HN 0.509 nan 8.270 nan 0.000 0.501 161 L N 0.000 121.239 121.223 0.026 0.000 2.949 161 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 161 L CA 0.000 54.857 54.840 0.029 0.000 0.813 161 L CB 0.000 42.078 42.059 0.031 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502