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_H 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 -0.087 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 0.357 nan 4.420 nan 0.000 0.267 2 P C 0.113 177.349 177.300 -0.107 0.000 1.205 2 P CA -0.064 62.978 63.100 -0.097 0.000 0.765 2 P CB 0.466 32.125 31.700 -0.070 0.000 0.828 3 I N 3.150 123.631 120.570 -0.149 0.000 2.813 3 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 3 I C 0.529 176.589 176.117 -0.095 0.000 1.196 3 I CA 0.403 61.618 61.300 -0.142 0.000 1.421 3 I CB 0.199 38.076 38.000 -0.205 0.000 1.365 3 I HN 0.435 nan 8.210 nan 0.000 0.591 4 K N 4.985 125.344 120.400 -0.069 0.000 2.495 4 K HA 0.478 4.798 4.320 -0.000 0.000 0.268 4 K C -1.341 175.242 176.600 -0.029 0.000 1.008 4 K CA -1.011 55.251 56.287 -0.042 0.000 0.882 4 K CB 1.257 33.737 32.500 -0.033 0.000 1.443 4 K HN 0.270 nan 8.250 nan 0.000 0.447 5 V N 1.405 121.311 119.914 -0.014 0.000 2.644 5 V HA 0.125 4.245 4.120 -0.000 0.000 0.305 5 V C 1.408 177.496 176.094 -0.011 0.000 1.053 5 V CA 2.270 64.566 62.300 -0.006 0.000 1.186 5 V CB 0.049 31.874 31.823 0.003 0.000 0.895 5 V HN 1.130 nan 8.190 nan 0.000 0.490 6 G N 3.847 112.641 108.800 -0.011 0.000 2.254 6 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.225 6 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.225 6 G C -0.029 174.861 174.900 -0.016 0.000 1.003 6 G CA 0.024 45.118 45.100 -0.011 0.000 0.622 6 G HN 0.659 nan 8.290 nan 0.000 0.507 7 D N 1.362 121.747 120.400 -0.025 0.000 2.339 7 D HA 0.602 5.242 4.640 -0.000 0.000 0.245 7 D C 0.794 177.077 176.300 -0.029 0.000 1.115 7 D CA 0.771 54.752 54.000 -0.032 0.000 0.917 7 D CB 1.253 42.023 40.800 -0.049 0.000 1.192 7 D HN 0.723 nan 8.370 nan 0.000 0.428 8 A N 1.835 124.640 122.820 -0.025 0.000 2.354 8 A HA 0.289 4.609 4.320 -0.000 0.000 0.269 8 A C 0.152 177.726 177.584 -0.017 0.000 1.109 8 A CA -0.552 51.477 52.037 -0.015 0.000 0.800 8 A CB 0.220 19.216 19.000 -0.005 0.000 1.045 8 A HN 0.414 nan 8.150 nan 0.000 0.489 9 I N 3.145 123.713 120.570 -0.005 0.000 2.710 9 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 9 I C -1.767 174.382 176.117 0.052 0.000 1.181 9 I CA -1.762 59.556 61.300 0.031 0.000 1.430 9 I CB 0.218 38.232 38.000 0.025 0.000 1.367 9 I HN 0.419 nan 8.210 nan 0.000 0.577 10 P HA 0.188 nan 4.420 nan 0.000 0.274 10 P C -0.598 176.752 177.300 0.084 0.000 1.231 10 P CA -0.586 62.531 63.100 0.028 0.000 0.790 10 P CB 0.584 32.260 31.700 -0.039 0.000 0.951 11 A N 2.549 125.400 122.820 0.052 0.000 3.074 11 A HA 0.245 4.565 4.320 -0.000 0.000 0.251 11 A C 0.358 177.972 177.584 0.050 0.000 1.695 11 A CA -0.327 51.742 52.037 0.054 0.000 1.343 11 A CB -1.175 17.842 19.000 0.028 0.000 1.078 11 A HN 0.460 nan 8.150 nan 0.000 0.644 12 V N 0.380 120.347 119.914 0.089 0.000 2.649 12 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 12 V C 0.258 176.378 176.094 0.043 0.000 1.055 12 V CA -0.540 61.808 62.300 0.080 0.000 1.023 12 V CB 1.344 33.259 31.823 0.154 0.000 0.992 12 V HN 0.721 nan 8.190 nan 0.000 0.480 13 E N 4.646 124.840 120.200 -0.009 0.000 2.200 13 E HA 0.551 4.901 4.350 -0.000 0.000 0.283 13 E C -0.608 175.924 176.600 -0.113 0.000 1.015 13 E CA -0.506 55.848 56.400 -0.077 0.000 0.819 13 E CB 1.514 31.141 29.700 -0.122 0.000 1.081 13 E HN 0.773 nan 8.360 nan 0.000 0.397 14 V N 1.005 120.839 119.914 -0.133 0.000 3.164 14 V HA 0.656 4.776 4.120 -0.000 0.000 0.313 14 V C -0.848 175.122 176.094 -0.208 0.000 1.188 14 V CA -1.004 61.232 62.300 -0.106 0.000 1.058 14 V CB 1.179 32.996 31.823 -0.010 0.000 1.110 14 V HN 0.502 nan 8.190 nan 0.000 0.453 15 F N -0.024 119.892 119.950 -0.055 0.000 2.480 15 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 15 F C 0.936 176.689 175.800 -0.078 0.000 1.091 15 F CA -0.246 57.711 58.000 -0.072 0.000 0.972 15 F CB 2.037 40.980 39.000 -0.095 0.000 1.150 15 F HN 0.809 nan 8.300 nan 0.000 0.467 16 E N 0.849 121.116 120.200 0.110 0.000 2.660 16 E HA 0.433 4.783 4.350 -0.000 0.000 0.216 16 E C 0.476 177.085 176.600 0.014 0.000 0.986 16 E CA 0.171 56.588 56.400 0.028 0.000 1.037 16 E CB 0.328 30.014 29.700 -0.023 0.000 1.041 16 E HN 0.911 nan 8.360 nan 0.000 0.480 17 G N 0.644 109.458 108.800 0.024 0.000 2.570 17 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.072 17 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.072 17 G C -1.074 173.815 174.900 -0.018 0.000 1.030 17 G CA -0.725 44.375 45.100 0.001 0.000 1.277 17 G HN 0.052 nan 8.290 nan 0.000 0.559 18 E N 3.255 123.455 120.200 0.000 0.000 3.089 18 E HA 0.152 4.502 4.350 -0.000 0.000 0.226 18 E C -2.049 174.531 176.600 -0.033 0.000 1.083 18 E CA -0.886 55.517 56.400 0.004 0.000 0.938 18 E CB -0.132 29.577 29.700 0.016 0.000 0.942 18 E HN 0.083 nan 8.360 nan 0.000 0.549 19 P HA 0.010 nan 4.420 nan 0.000 0.263 19 P C 0.857 178.031 177.300 -0.211 0.000 1.175 19 P CA 1.188 64.057 63.100 -0.384 0.000 0.761 19 P CB 0.674 31.771 31.700 -1.006 0.000 0.794 20 G N 1.833 110.603 108.800 -0.051 0.000 2.258 20 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 20 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 20 G C 0.351 175.426 174.900 0.292 0.000 1.006 20 G CA 0.013 45.286 45.100 0.287 0.000 0.620 20 G HN 0.842 nan 8.290 nan 0.000 0.511 21 N N 0.908 119.709 118.700 0.169 0.000 2.508 21 N HA 0.375 5.115 4.740 -0.000 0.000 0.264 21 N C -0.337 175.182 175.510 0.015 0.000 1.216 21 N CA 0.346 53.434 53.050 0.064 0.000 0.943 21 N CB 0.720 39.227 38.487 0.034 0.000 1.113 21 N HN 0.277 nan 8.380 nan 0.000 0.447 22 K N 0.982 121.328 120.400 -0.089 0.000 2.350 22 K HA 0.577 4.897 4.320 -0.000 0.000 0.241 22 K C -0.739 175.784 176.600 -0.128 0.000 0.994 22 K CA -0.828 55.342 56.287 -0.194 0.000 0.839 22 K CB 2.148 34.481 32.500 -0.277 0.000 1.244 22 K HN 0.569 nan 8.250 nan 0.000 0.443 23 V N -1.480 118.351 119.914 -0.139 0.000 2.969 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 23 V C -0.745 175.302 176.094 -0.078 0.000 1.192 23 V CA -1.236 61.007 62.300 -0.094 0.000 0.962 23 V CB 1.963 33.737 31.823 -0.083 0.000 1.045 23 V HN 0.600 nan 8.190 nan 0.000 0.428 24 N N 2.160 120.828 118.700 -0.052 0.000 2.444 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.271 24 N C 0.951 176.470 175.510 0.015 0.000 1.069 24 N CA -0.329 52.710 53.050 -0.018 0.000 0.965 24 N CB 2.309 40.790 38.487 -0.010 0.000 1.092 24 N HN 0.792 nan 8.380 nan 0.000 0.476 25 L N 1.819 123.079 121.223 0.063 0.000 2.083 25 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 25 L C 2.187 179.192 176.870 0.225 0.000 1.083 25 L CA 1.138 56.070 54.840 0.153 0.000 0.752 25 L CB -0.214 41.967 42.059 0.202 0.000 0.899 25 L HN 0.603 nan 8.230 nan 0.000 0.433 26 A N -0.480 122.428 122.820 0.147 0.000 1.930 26 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 26 A C 2.184 179.837 177.584 0.115 0.000 1.175 26 A CA 1.693 53.813 52.037 0.140 0.000 0.627 26 A CB -0.354 18.696 19.000 0.083 0.000 0.815 26 A HN 0.463 nan 8.150 nan 0.000 0.443 27 E N -0.669 119.568 120.200 0.060 0.000 2.107 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 27 E C 1.833 178.425 176.600 -0.013 0.000 0.982 27 E CA 0.922 57.334 56.400 0.020 0.000 0.809 27 E CB -0.165 29.532 29.700 -0.006 0.000 0.756 27 E HN 0.419 nan 8.360 nan 0.000 0.459 28 L N -0.144 121.047 121.223 -0.053 0.000 2.042 28 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 28 L C 1.377 178.041 176.870 -0.344 0.000 1.076 28 L CA 1.714 56.414 54.840 -0.233 0.000 0.749 28 L CB -0.267 41.592 42.059 -0.333 0.000 0.893 28 L HN 0.165 nan 8.230 nan 0.000 0.432 29 F N -0.547 119.397 119.950 -0.009 0.000 2.727 29 F HA 0.216 4.743 4.527 0.000 0.000 0.302 29 F C 1.173 176.976 175.800 0.004 0.000 1.097 29 F CA -0.267 57.732 58.000 -0.001 0.000 1.330 29 F CB -0.349 38.656 39.000 0.009 0.000 1.084 29 F HN -0.070 nan 8.300 nan 0.000 0.578 30 K N 0.453 120.926 120.400 0.120 0.000 2.412 30 K HA 0.299 4.619 4.320 -0.000 0.000 0.281 30 K C 1.270 177.902 176.600 0.054 0.000 1.027 30 K CA 0.860 57.195 56.287 0.080 0.000 0.989 30 K CB 0.317 32.846 32.500 0.047 0.000 0.935 30 K HN 0.367 nan 8.250 nan 0.000 0.475 31 G N 2.978 111.810 108.800 0.054 0.000 2.166 31 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 31 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 31 G C -0.396 174.529 174.900 0.041 0.000 0.986 31 G CA 0.899 46.022 45.100 0.038 0.000 0.683 31 G HN 0.612 nan 8.290 nan 0.000 0.527 32 K N -0.960 119.478 120.400 0.064 0.000 2.480 32 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 32 K C -0.395 176.268 176.600 0.105 0.000 0.990 32 K CA -1.004 55.323 56.287 0.066 0.000 0.857 32 K CB 1.900 34.428 32.500 0.047 0.000 1.384 32 K HN 0.078 nan 8.250 nan 0.000 0.446 33 K N 0.771 121.227 120.400 0.094 0.000 2.211 33 K HA 0.506 4.826 4.320 -0.000 0.000 0.275 33 K C -0.720 175.975 176.600 0.159 0.000 1.024 33 K CA -0.396 55.959 56.287 0.113 0.000 0.887 33 K CB 1.132 33.679 32.500 0.079 0.000 1.084 33 K HN 0.766 nan 8.250 nan 0.000 0.463 34 G N 1.420 110.366 108.800 0.243 0.000 2.725 34 G HA2 0.563 4.522 3.960 -0.000 0.000 0.288 34 G HA3 0.563 4.522 3.960 -0.000 0.000 0.288 34 G C -1.664 173.412 174.900 0.294 0.000 1.399 34 G CA -0.577 44.732 45.100 0.349 0.000 0.859 34 G HN 0.426 nan 8.290 nan 0.000 0.479 35 V N 0.339 120.445 119.914 0.320 0.000 2.588 35 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 35 V C -1.004 175.204 176.094 0.189 0.000 1.042 35 V CA -0.683 61.731 62.300 0.190 0.000 0.877 35 V CB 1.567 33.487 31.823 0.161 0.000 0.996 35 V HN 0.709 nan 8.190 nan 0.000 0.425 36 L N 6.808 128.063 121.223 0.053 0.000 2.356 36 L HA 0.833 5.173 4.340 -0.000 0.000 0.277 36 L C -0.963 175.817 176.870 -0.151 0.000 0.996 36 L CA -0.207 54.615 54.840 -0.030 0.000 0.822 36 L CB 1.442 43.452 42.059 -0.082 0.000 1.256 36 L HN 0.598 nan 8.230 nan 0.000 0.413 37 F N 2.275 121.894 119.950 -0.551 0.000 2.576 37 F HA 0.977 5.504 4.527 -0.000 0.000 0.313 37 F C 0.002 175.229 175.800 -0.955 0.000 1.078 37 F CA -0.863 56.619 58.000 -0.864 0.000 0.921 37 F CB 1.511 40.016 39.000 -0.825 0.000 1.232 37 F HN 0.628 nan 8.300 nan 0.000 0.459 38 G N 1.186 109.222 108.800 -1.273 0.000 2.448 38 G HA2 0.643 4.603 3.960 -0.000 0.000 0.324 38 G HA3 0.643 4.603 3.960 -0.000 0.000 0.324 38 G C -1.490 173.353 174.900 -0.095 0.000 1.203 38 G CA -0.885 43.853 45.100 -0.604 0.000 0.954 38 G HN 1.336 nan 8.290 nan 0.000 0.480 39 V N 0.176 120.087 119.914 -0.004 0.000 2.735 39 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 39 V C -2.163 173.935 176.094 0.007 0.000 1.061 39 V CA -2.281 60.092 62.300 0.121 0.000 0.913 39 V CB 2.341 34.274 31.823 0.183 0.000 1.005 39 V HN 0.430 nan 8.190 nan 0.000 0.428 40 P HA 0.141 nan 4.420 nan 0.000 0.216 40 P C 0.647 177.700 177.300 -0.411 0.000 1.150 40 P CA 1.897 64.897 63.100 -0.165 0.000 0.837 40 P CB 0.092 31.756 31.700 -0.060 0.000 0.786 41 G N -2.138 106.454 108.800 -0.347 0.000 2.752 41 G HA2 0.526 4.486 3.960 -0.000 0.000 0.298 41 G HA3 0.526 4.486 3.960 -0.000 0.000 0.298 41 G C -1.296 173.225 174.900 -0.632 0.000 1.434 41 G CA -0.130 44.692 45.100 -0.464 0.000 1.004 41 G HN 0.150 nan 8.290 nan 0.000 0.560 42 A N 0.912 123.235 122.820 -0.828 0.000 2.520 42 A HA 0.594 4.914 4.320 -0.000 0.000 0.235 42 A C 0.832 177.854 177.584 -0.937 0.000 1.065 42 A CA 0.806 51.840 52.037 -1.671 0.000 0.764 42 A CB -0.460 17.928 19.000 -1.019 0.000 1.002 42 A HN 1.741 nan 8.150 nan 0.000 0.502 43 F N -0.988 118.206 119.950 -1.260 0.000 2.871 43 F HA -0.250 4.277 4.527 -0.000 0.000 0.326 43 F C 1.372 177.134 175.800 -0.062 0.000 0.675 43 F CA 1.362 59.195 58.000 -0.278 0.000 1.188 43 F CB -2.470 36.457 39.000 -0.121 0.000 1.567 43 F HN 0.893 nan 8.300 nan 0.000 0.325 44 T N -2.496 112.062 114.554 0.007 0.000 2.882 44 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 44 T C -1.317 173.482 174.700 0.165 0.000 1.014 44 T CA -1.372 60.801 62.100 0.123 0.000 1.049 44 T CB 2.070 71.022 68.868 0.139 0.000 1.001 44 T HN -0.233 nan 8.240 nan 0.000 0.525 45 P HA 0.009 nan 4.420 nan 0.000 0.214 45 P C 1.856 179.245 177.300 0.148 0.000 1.163 45 P CA 1.401 64.593 63.100 0.153 0.000 0.883 45 P CB -0.443 31.328 31.700 0.117 0.000 0.788 46 G N -0.944 107.937 108.800 0.134 0.000 2.402 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 46 G C 1.589 176.594 174.900 0.175 0.000 1.162 46 G CA 0.924 46.098 45.100 0.123 0.000 0.777 46 G HN 0.240 nan 8.290 nan 0.000 0.539 47 C N 0.737 120.173 119.300 0.226 0.000 2.429 47 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 47 C C 3.382 178.613 174.990 0.401 0.000 1.262 47 C CA 1.307 60.541 59.018 0.360 0.000 1.733 47 C CB -0.768 27.143 27.740 0.285 0.000 2.010 47 C HN 0.392 nan 8.230 nan 0.000 0.483 48 S N 0.288 116.195 115.700 0.345 0.000 2.406 48 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 48 S C 1.801 176.411 174.600 0.016 0.000 1.030 48 S CA 0.967 59.277 58.200 0.183 0.000 0.958 48 S CB -0.122 63.320 63.200 0.404 0.000 0.811 48 S HN 0.666 nan 8.310 nan 0.000 0.489 49 K N 0.201 120.668 120.400 0.112 0.000 2.284 49 K HA 0.174 4.494 4.320 -0.000 0.000 0.198 49 K C 1.398 178.028 176.600 0.051 0.000 1.048 49 K CA 0.971 57.314 56.287 0.093 0.000 0.987 49 K CB 0.193 32.754 32.500 0.101 0.000 0.800 49 K HN 0.179 nan 8.250 nan 0.000 0.486 50 T N -1.387 113.203 114.554 0.059 0.000 3.280 50 T HA 0.020 4.370 4.350 -0.000 0.000 0.256 50 T C 1.377 176.116 174.700 0.065 0.000 0.995 50 T CA -0.034 62.088 62.100 0.037 0.000 1.144 50 T CB -0.133 68.752 68.868 0.029 0.000 1.140 50 T HN 0.241 nan 8.240 nan 0.000 0.423 51 H N 0.614 119.686 119.070 0.002 0.000 2.261 51 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 51 H C 2.320 177.644 175.328 -0.008 0.000 1.067 51 H CA 1.374 57.426 56.048 0.007 0.000 1.297 51 H CB -0.021 29.812 29.762 0.118 0.000 1.377 51 H HN 0.068 nan 8.280 nan 0.000 0.492 52 L N 1.292 122.558 121.223 0.072 0.000 2.017 52 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 52 L C -1.060 175.754 176.870 -0.094 0.000 1.073 52 L CA 1.510 56.317 54.840 -0.055 0.000 0.745 52 L CB -1.118 40.677 42.059 -0.440 0.000 0.894 52 L HN 0.189 nan 8.230 nan 0.000 0.432 53 P HA -0.079 nan 4.420 nan 0.000 0.218 53 P C 1.645 178.894 177.300 -0.085 0.000 1.148 53 P CA 1.693 64.743 63.100 -0.084 0.000 0.822 53 P CB -0.429 31.243 31.700 -0.047 0.000 0.784 54 G N -1.148 107.573 108.800 -0.131 0.000 2.418 54 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 54 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 54 G C 1.174 175.869 174.900 -0.341 0.000 1.158 54 G CA 0.423 45.373 45.100 -0.250 0.000 0.771 54 G HN 0.172 nan 8.290 nan 0.000 0.545 55 F N 0.364 120.173 119.950 -0.234 0.000 2.259 55 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 55 F C 2.778 178.523 175.800 -0.093 0.000 1.088 55 F CA 0.439 58.317 58.000 -0.204 0.000 1.358 55 F CB -0.291 38.510 39.000 -0.331 0.000 1.040 55 F HN -0.032 nan 8.300 nan 0.000 0.505 56 V N -0.108 119.845 119.914 0.066 0.000 2.307 56 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 56 V C 2.094 178.185 176.094 -0.005 0.000 1.045 56 V CA 2.005 64.320 62.300 0.025 0.000 1.024 56 V CB -0.593 31.225 31.823 -0.008 0.000 0.651 56 V HN 0.270 nan 8.190 nan 0.000 0.449 57 E N -0.276 119.902 120.200 -0.037 0.000 2.110 57 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 57 E C 1.941 178.511 176.600 -0.049 0.000 0.988 57 E CA 0.918 57.291 56.400 -0.046 0.000 0.804 57 E CB -0.069 29.593 29.700 -0.063 0.000 0.745 57 E HN 0.519 nan 8.360 nan 0.000 0.458 58 Q N -0.491 119.267 119.800 -0.069 0.000 2.280 58 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 58 Q C 1.544 177.538 176.000 -0.009 0.000 0.903 58 Q CA 0.267 56.031 55.803 -0.065 0.000 0.948 58 Q CB 0.713 29.369 28.738 -0.137 0.000 1.058 58 Q HN 0.217 nan 8.270 nan 0.000 0.493 59 A N 1.383 124.211 122.820 0.013 0.000 1.892 59 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 59 A C 1.976 179.573 177.584 0.023 0.000 1.188 59 A CA 1.430 53.487 52.037 0.034 0.000 0.631 59 A CB -0.114 18.901 19.000 0.025 0.000 0.822 59 A HN 0.216 nan 8.150 nan 0.000 0.447 60 E N -0.363 119.841 120.200 0.007 0.000 2.106 60 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 60 E C 2.386 178.989 176.600 0.006 0.000 0.984 60 E CA 1.117 57.520 56.400 0.005 0.000 0.806 60 E CB -0.597 29.102 29.700 -0.001 0.000 0.750 60 E HN 0.590 nan 8.360 nan 0.000 0.458 61 A N 1.338 124.157 122.820 -0.001 0.000 1.908 61 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 61 A C 2.377 179.968 177.584 0.012 0.000 1.181 61 A CA 1.134 53.170 52.037 -0.003 0.000 0.627 61 A CB -0.702 18.286 19.000 -0.020 0.000 0.818 61 A HN 0.160 nan 8.150 nan 0.000 0.445 62 L N -0.994 120.245 121.223 0.027 0.000 2.027 62 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 62 L C 2.583 179.481 176.870 0.046 0.000 1.074 62 L CA 1.728 56.600 54.840 0.053 0.000 0.745 62 L CB -0.412 41.703 42.059 0.093 0.000 0.898 62 L HN 0.310 nan 8.230 nan 0.000 0.433 63 K N 0.076 120.498 120.400 0.036 0.000 2.103 63 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 63 K C 2.116 178.729 176.600 0.022 0.000 1.048 63 K CA 1.374 57.678 56.287 0.027 0.000 0.930 63 K CB -0.270 32.241 32.500 0.018 0.000 0.716 63 K HN 0.297 nan 8.250 nan 0.000 0.444 64 A N 1.123 123.953 122.820 0.018 0.000 2.121 64 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 64 A C 1.423 179.017 177.584 0.017 0.000 1.154 64 A CA 1.245 53.290 52.037 0.013 0.000 0.679 64 A CB -0.028 18.977 19.000 0.008 0.000 0.795 64 A HN 0.061 nan 8.150 nan 0.000 0.458 65 K N -1.180 119.234 120.400 0.024 0.000 2.417 65 K HA 0.192 4.512 4.320 -0.000 0.000 0.196 65 K C 1.049 177.668 176.600 0.032 0.000 1.023 65 K CA 0.674 56.978 56.287 0.028 0.000 1.122 65 K CB 0.071 32.593 32.500 0.035 0.000 0.850 65 K HN 0.707 nan 8.250 nan 0.000 0.521 66 G N 1.091 109.909 108.800 0.030 0.000 2.157 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 66 G C 0.185 175.110 174.900 0.041 0.000 0.979 66 G CA 0.066 45.185 45.100 0.032 0.000 0.650 66 G HN 0.122 nan 8.290 nan 0.000 0.529 67 V N 0.799 120.743 119.914 0.051 0.000 2.521 67 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 67 V C 1.305 177.428 176.094 0.047 0.000 1.034 67 V CA 1.078 63.417 62.300 0.066 0.000 1.045 67 V CB 1.485 33.359 31.823 0.085 0.000 0.974 67 V HN 0.503 nan 8.190 nan 0.000 0.480 68 Q N 3.004 122.828 119.800 0.040 0.000 2.246 68 Q HA 0.298 4.638 4.340 -0.000 0.000 0.222 68 Q C -0.584 175.404 176.000 -0.020 0.000 0.851 68 Q CA 0.171 55.980 55.803 0.010 0.000 0.945 68 Q CB 1.491 30.230 28.738 0.001 0.000 1.122 68 Q HN 0.650 nan 8.270 nan 0.000 0.508 69 V N 0.779 120.684 119.914 -0.014 0.000 2.733 69 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 69 V C -0.895 175.194 176.094 -0.007 0.000 1.084 69 V CA -0.837 61.409 62.300 -0.090 0.000 0.905 69 V CB 2.262 33.900 31.823 -0.308 0.000 1.010 69 V HN -0.242 nan 8.190 nan 0.000 0.424 70 V N 3.244 123.143 119.914 -0.025 0.000 2.482 70 V HA 0.897 5.017 4.120 -0.000 0.000 0.295 70 V C 0.054 176.103 176.094 -0.075 0.000 1.026 70 V CA -0.366 61.947 62.300 0.022 0.000 0.856 70 V CB 1.615 33.484 31.823 0.078 0.000 1.001 70 V HN 1.073 nan 8.190 nan 0.000 0.424 71 A N 3.317 126.060 122.820 -0.128 0.000 2.386 71 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 71 A C -0.712 176.478 177.584 -0.656 0.000 1.068 71 A CA -0.511 51.359 52.037 -0.279 0.000 0.743 71 A CB 1.767 20.655 19.000 -0.187 0.000 1.258 71 A HN 0.982 nan 8.150 nan 0.000 0.429 72 C N 3.505 122.319 119.300 -0.810 0.000 2.322 72 C HA 0.768 5.228 4.460 -0.000 0.000 0.324 72 C C -0.729 173.903 174.990 -0.597 0.000 1.284 72 C CA -0.538 57.737 59.018 -1.238 0.000 1.606 72 C CB -0.354 26.724 27.740 -1.104 0.000 2.251 72 C HN 0.900 nan 8.230 nan 0.000 0.502 73 L N 5.494 126.395 121.223 -0.537 0.000 2.317 73 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 73 L C -0.009 176.753 176.870 -0.180 0.000 1.024 73 L CA 0.744 55.407 54.840 -0.295 0.000 0.810 73 L CB 1.809 43.680 42.059 -0.314 0.000 1.240 73 L HN 0.797 nan 8.230 nan 0.000 0.427 74 S N 2.431 118.071 115.700 -0.101 0.000 2.546 74 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 74 S C -1.241 173.325 174.600 -0.056 0.000 1.121 74 S CA -0.597 57.551 58.200 -0.086 0.000 0.887 74 S CB 1.663 64.787 63.200 -0.126 0.000 1.094 74 S HN 0.324 nan 8.310 nan 0.000 0.474 75 V N 4.651 124.525 119.914 -0.068 0.000 2.276 75 V HA 0.393 4.513 4.120 -0.000 0.000 0.249 75 V C -0.183 175.862 176.094 -0.081 0.000 1.160 75 V CA 0.052 62.325 62.300 -0.045 0.000 1.042 75 V CB -1.064 30.737 31.823 -0.037 0.000 1.224 75 V HN 0.773 nan 8.190 nan 0.000 0.496 76 N N 1.641 120.308 118.700 -0.056 0.000 2.708 76 N HA 0.421 5.161 4.740 -0.000 0.000 0.257 76 N C -1.235 174.245 175.510 -0.050 0.000 1.373 76 N CA -0.981 52.036 53.050 -0.055 0.000 0.843 76 N CB 1.889 40.333 38.487 -0.071 0.000 1.503 76 N HN 0.637 nan 8.380 nan 0.000 0.504 77 D N -0.363 120.007 120.400 -0.050 0.000 2.358 77 D HA 0.392 5.032 4.640 -0.000 0.000 0.244 77 D C 0.610 176.807 176.300 -0.172 0.000 1.163 77 D CA -0.695 53.223 54.000 -0.137 0.000 0.945 77 D CB 0.823 41.597 40.800 -0.043 0.000 1.152 77 D HN 0.517 nan 8.370 nan 0.000 0.451 78 A N 0.436 123.002 122.820 -0.424 0.000 2.014 78 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 78 A C 1.688 179.138 177.584 -0.223 0.000 1.163 78 A CA 0.583 52.406 52.037 -0.357 0.000 0.652 78 A CB -0.930 17.743 19.000 -0.546 0.000 0.808 78 A HN 0.581 nan 8.150 nan 0.000 0.449 79 F N -0.217 119.687 119.950 -0.076 0.000 2.102 79 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 79 F C 2.446 178.282 175.800 0.061 0.000 1.105 79 F CA 1.485 59.479 58.000 -0.010 0.000 1.239 79 F CB -0.957 38.028 39.000 -0.025 0.000 0.991 79 F HN 0.025 nan 8.300 nan 0.000 0.474 80 V N 0.166 120.240 119.914 0.267 0.000 2.295 80 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 80 V C 2.590 178.874 176.094 0.317 0.000 1.049 80 V CA 2.445 64.916 62.300 0.286 0.000 1.024 80 V CB -1.335 30.604 31.823 0.194 0.000 0.648 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 T N -1.473 113.189 114.554 0.180 0.000 2.777 81 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 81 T C 1.980 176.803 174.700 0.205 0.000 1.040 81 T CA 1.517 63.737 62.100 0.200 0.000 1.141 81 T CB -0.850 68.081 68.868 0.106 0.000 0.868 81 T HN 0.464 nan 8.240 nan 0.000 0.444 82 G N 1.355 110.240 108.800 0.141 0.000 2.418 82 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 82 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 82 G C 1.697 176.693 174.900 0.160 0.000 1.158 82 G CA 0.562 45.730 45.100 0.113 0.000 0.771 82 G HN 0.477 nan 8.290 nan 0.000 0.545 83 E N -0.317 120.031 120.200 0.246 0.000 2.106 83 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 83 E C 2.046 178.847 176.600 0.336 0.000 0.984 83 E CA 0.629 57.207 56.400 0.297 0.000 0.806 83 E CB -0.271 29.651 29.700 0.370 0.000 0.750 83 E HN 0.619 nan 8.360 nan 0.000 0.458 84 W N 1.829 123.158 121.300 0.049 0.000 2.355 84 W HA -0.091 4.569 4.660 0.000 0.000 0.309 84 W C 2.336 178.805 176.519 -0.083 0.000 1.206 84 W CA 2.150 59.283 57.345 -0.354 0.000 1.284 84 W CB -0.824 28.281 29.460 -0.592 0.000 1.145 84 W HN 0.065 nan 8.180 nan 0.000 0.502 85 G N -0.001 108.782 108.800 -0.028 0.000 2.418 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 85 G C 1.662 176.502 174.900 -0.099 0.000 1.158 85 G CA 0.950 45.957 45.100 -0.155 0.000 0.771 85 G HN 0.263 nan 8.290 nan 0.000 0.545 86 R N 0.337 120.823 120.500 -0.023 0.000 2.096 86 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 86 R C 2.949 179.210 176.300 -0.065 0.000 1.127 86 R CA 1.030 57.119 56.100 -0.018 0.000 0.968 86 R CB -0.289 30.029 30.300 0.031 0.000 0.861 86 R HN 0.340 nan 8.270 nan 0.000 0.440 87 A N 0.230 123.000 122.820 -0.084 0.000 2.070 87 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 87 A C 0.985 178.227 177.584 -0.570 0.000 1.159 87 A CA 1.157 53.055 52.037 -0.232 0.000 0.656 87 A CB -0.229 18.680 19.000 -0.151 0.000 0.800 87 A HN 0.334 nan 8.150 nan 0.000 0.453 88 H N -0.880 118.066 119.070 -0.206 0.000 2.528 88 H HA 0.183 4.739 4.556 -0.000 0.000 0.282 88 H C -0.379 174.854 175.328 -0.159 0.000 1.097 88 H CA 0.068 55.983 56.048 -0.223 0.000 1.121 88 H CB 0.085 29.601 29.762 -0.412 0.000 1.590 88 H HN 0.513 nan 8.280 nan 0.000 0.553 89 K N 0.439 120.790 120.400 -0.082 0.000 3.156 89 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 89 K C 0.934 177.507 176.600 -0.045 0.000 0.966 89 K CA 0.406 56.661 56.287 -0.053 0.000 0.719 89 K CB -1.230 31.245 32.500 -0.042 0.000 1.333 89 K HN 0.374 nan 8.250 nan 0.000 0.468 90 A N 0.663 123.446 122.820 -0.061 0.000 2.167 90 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 90 A C 0.832 178.389 177.584 -0.045 0.000 1.151 90 A CA 0.247 52.246 52.037 -0.063 0.000 0.735 90 A CB 0.005 18.940 19.000 -0.108 0.000 0.802 90 A HN 0.524 nan 8.150 nan 0.000 0.467 91 E N -0.194 119.983 120.200 -0.038 0.000 2.558 91 E HA 0.233 4.583 4.350 -0.000 0.000 0.255 91 E C 1.235 177.820 176.600 -0.026 0.000 0.968 91 E CA 0.681 57.063 56.400 -0.030 0.000 0.939 91 E CB -0.063 29.623 29.700 -0.022 0.000 0.921 91 E HN 0.670 nan 8.360 nan 0.000 0.477 92 G N 4.136 112.920 108.800 -0.027 0.000 2.184 92 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 92 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 92 G C 0.713 175.602 174.900 -0.018 0.000 0.975 92 G CA 0.873 45.959 45.100 -0.023 0.000 0.642 92 G HN 0.634 nan 8.290 nan 0.000 0.536 93 K N -1.657 118.733 120.400 -0.017 0.000 2.412 93 K HA 0.468 4.787 4.320 -0.000 0.000 0.201 93 K C 0.198 176.804 176.600 0.010 0.000 1.275 93 K CA 0.751 57.038 56.287 -0.000 0.000 0.910 93 K CB 1.336 33.838 32.500 0.003 0.000 1.346 93 K HN 0.221 nan 8.250 nan 0.000 0.490 94 V N 3.083 122.990 119.914 -0.011 0.000 2.623 94 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 94 V C -0.927 175.118 176.094 -0.082 0.000 1.054 94 V CA -0.971 61.314 62.300 -0.023 0.000 0.882 94 V CB 1.737 33.571 31.823 0.018 0.000 1.002 94 V HN 0.192 nan 8.190 nan 0.000 0.424 95 R N 4.576 125.007 120.500 -0.114 0.000 2.389 95 R HA 0.459 4.799 4.340 -0.000 0.000 0.295 95 R C -1.039 175.165 176.300 -0.159 0.000 1.075 95 R CA -0.604 55.420 56.100 -0.126 0.000 1.005 95 R CB 0.688 30.903 30.300 -0.143 0.000 0.987 95 R HN 0.370 nan 8.270 nan 0.000 0.452 96 L N 5.469 126.624 121.223 -0.114 0.000 2.257 96 L HA 0.385 4.725 4.340 -0.000 0.000 0.290 96 L C -0.264 176.565 176.870 -0.069 0.000 1.044 96 L CA -0.166 54.617 54.840 -0.096 0.000 0.810 96 L CB 0.951 42.994 42.059 -0.026 0.000 1.193 96 L HN 0.532 nan 8.230 nan 0.000 0.425 97 L N 3.376 124.541 121.223 -0.097 0.000 2.333 97 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 97 L C 0.245 177.102 176.870 -0.022 0.000 1.004 97 L CA -0.586 54.220 54.840 -0.058 0.000 0.820 97 L CB 1.964 43.961 42.059 -0.104 0.000 1.247 97 L HN 0.616 nan 8.230 nan 0.000 0.416 98 A N 1.570 124.421 122.820 0.052 0.000 2.290 98 A HA 0.500 4.820 4.320 -0.000 0.000 0.310 98 A C -0.639 177.041 177.584 0.161 0.000 1.202 98 A CA -0.301 51.777 52.037 0.068 0.000 0.837 98 A CB 0.747 19.756 19.000 0.015 0.000 1.139 98 A HN 0.693 nan 8.150 nan 0.000 0.509 99 D N 3.260 123.723 120.400 0.105 0.000 2.513 99 D HA 0.298 4.938 4.640 -0.000 0.000 0.295 99 D C -1.748 174.617 176.300 0.108 0.000 1.202 99 D CA -1.590 52.490 54.000 0.133 0.000 0.849 99 D CB 1.055 41.915 40.800 0.100 0.000 1.116 99 D HN 0.211 nan 8.370 nan 0.000 0.502 100 P HA -0.108 nan 4.420 nan 0.000 0.220 100 P C 1.060 178.401 177.300 0.068 0.000 1.148 100 P CA 1.066 64.203 63.100 0.061 0.000 0.803 100 P CB 0.007 31.725 31.700 0.030 0.000 0.782 101 T N -5.438 109.173 114.554 0.095 0.000 3.107 101 T HA 0.356 4.706 4.350 -0.000 0.000 0.249 101 T C 1.417 176.157 174.700 0.066 0.000 1.096 101 T CA 0.402 62.546 62.100 0.074 0.000 1.012 101 T CB -1.006 67.907 68.868 0.076 0.000 0.977 101 T HN 0.219 nan 8.240 nan 0.000 0.527 102 G N 1.008 109.854 108.800 0.077 0.000 2.198 102 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 102 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 102 G C 1.052 176.004 174.900 0.087 0.000 1.025 102 G CA 0.127 45.277 45.100 0.083 0.000 0.769 102 G HN 1.009 nan 8.290 nan 0.000 0.507 103 A N -0.495 122.382 122.820 0.095 0.000 1.902 103 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 103 A C 1.952 179.585 177.584 0.082 0.000 1.181 103 A CA 2.105 54.185 52.037 0.072 0.000 0.623 103 A CB -0.375 18.667 19.000 0.069 0.000 0.818 103 A HN 1.278 nan 8.150 nan 0.000 0.443 104 F N 1.021 120.975 119.950 0.006 0.000 2.102 104 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 104 F C 2.310 178.094 175.800 -0.027 0.000 1.105 104 F CA 1.686 59.684 58.000 -0.004 0.000 1.239 104 F CB -0.634 38.379 39.000 0.022 0.000 0.991 104 F HN 0.204 nan 8.300 nan 0.000 0.474 105 G N 0.135 109.002 108.800 0.112 0.000 2.422 105 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 105 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 105 G C 1.683 176.521 174.900 -0.104 0.000 1.146 105 G CA 0.834 45.931 45.100 -0.005 0.000 0.769 105 G HN 0.355 nan 8.290 nan 0.000 0.547 106 K N 0.316 120.677 120.400 -0.064 0.000 2.097 106 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 106 K C 2.278 178.807 176.600 -0.117 0.000 1.050 106 K CA 1.053 57.300 56.287 -0.066 0.000 0.938 106 K CB -0.020 32.462 32.500 -0.030 0.000 0.718 106 K HN 0.300 nan 8.250 nan 0.000 0.442 107 E N 0.003 120.098 120.200 -0.174 0.000 2.358 107 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 107 E C 1.331 177.769 176.600 -0.270 0.000 1.010 107 E CA 1.323 57.603 56.400 -0.200 0.000 0.856 107 E CB 0.313 29.895 29.700 -0.197 0.000 0.795 107 E HN 0.426 nan 8.360 nan 0.000 0.504 108 T N -2.640 111.693 114.554 -0.368 0.000 3.040 108 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 108 T C 0.365 174.909 174.700 -0.260 0.000 1.005 108 T CA 0.145 62.013 62.100 -0.387 0.000 0.906 108 T CB 0.244 68.704 68.868 -0.681 0.000 1.082 108 T HN -0.086 nan 8.240 nan 0.000 0.531 109 D N 0.339 120.626 120.400 -0.190 0.000 2.772 109 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 109 D C 0.301 176.533 176.300 -0.114 0.000 1.143 109 D CA 0.433 54.361 54.000 -0.121 0.000 0.700 109 D CB -1.719 39.024 40.800 -0.096 0.000 1.076 109 D HN 0.570 nan 8.370 nan 0.000 0.430 110 L N -0.417 120.723 121.223 -0.138 0.000 2.667 110 L HA 0.270 4.610 4.340 -0.000 0.000 0.232 110 L C 0.952 177.829 176.870 0.011 0.000 1.138 110 L CA -0.323 54.459 54.840 -0.096 0.000 0.921 110 L CB 0.126 42.055 42.059 -0.216 0.000 1.180 110 L HN 0.120 nan 8.230 nan 0.000 0.487 111 L N 0.648 121.877 121.223 0.009 0.000 2.395 111 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 111 L C 0.266 177.165 176.870 0.047 0.000 1.133 111 L CA -0.424 54.442 54.840 0.044 0.000 0.812 111 L CB 1.082 43.160 42.059 0.032 0.000 1.125 111 L HN 0.038 nan 8.230 nan 0.000 0.452 112 L N 1.289 122.553 121.223 0.068 0.000 2.474 112 L HA 0.017 4.357 4.340 -0.000 0.000 0.259 112 L C 0.551 177.456 176.870 0.059 0.000 1.232 112 L CA -0.320 54.563 54.840 0.073 0.000 0.821 112 L CB 0.229 42.349 42.059 0.101 0.000 1.108 112 L HN 0.696 nan 8.230 nan 0.000 0.495 113 D N -0.448 119.985 120.400 0.055 0.000 2.376 113 D HA -0.057 4.583 4.640 -0.000 0.000 0.281 113 D C 0.426 176.758 176.300 0.054 0.000 1.215 113 D CA -0.165 53.862 54.000 0.044 0.000 1.062 113 D CB 0.004 40.825 40.800 0.034 0.000 1.124 113 D HN 0.613 nan 8.370 nan 0.000 0.550 114 D N -1.651 118.775 120.400 0.043 0.000 2.340 114 D HA -0.024 4.616 4.640 -0.000 0.000 0.220 114 D C 1.160 177.487 176.300 0.046 0.000 1.039 114 D CA 0.046 54.073 54.000 0.046 0.000 0.866 114 D CB -0.285 40.535 40.800 0.033 0.000 0.913 114 D HN 0.169 nan 8.370 nan 0.000 0.523 115 S N 0.227 115.955 115.700 0.046 0.000 2.400 115 S HA -0.038 4.432 4.470 -0.000 0.000 0.232 115 S C 1.699 176.316 174.600 0.027 0.000 1.025 115 S CA 0.666 58.887 58.200 0.034 0.000 0.993 115 S CB -0.123 63.099 63.200 0.036 0.000 0.808 115 S HN 0.381 nan 8.310 nan 0.000 0.478 116 L N 0.810 122.069 121.223 0.060 0.000 2.728 116 L HA 0.232 4.572 4.340 -0.000 0.000 0.238 116 L C 1.409 178.305 176.870 0.043 0.000 1.143 116 L CA -0.066 54.791 54.840 0.028 0.000 0.937 116 L CB 0.015 42.145 42.059 0.118 0.000 1.225 116 L HN 0.100 nan 8.230 nan 0.000 0.507 117 V N 0.123 120.079 119.914 0.069 0.000 2.490 117 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 117 V C 2.606 178.717 176.094 0.029 0.000 1.061 117 V CA 2.228 64.575 62.300 0.078 0.000 1.064 117 V CB -0.386 31.474 31.823 0.062 0.000 0.670 117 V HN 0.698 nan 8.190 nan 0.000 0.461 118 S N 0.722 116.413 115.700 -0.015 0.000 2.447 118 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 118 S C 1.828 176.384 174.600 -0.073 0.000 1.006 118 S CA 1.588 59.768 58.200 -0.033 0.000 0.957 118 S CB -0.516 62.662 63.200 -0.037 0.000 0.773 118 S HN 0.794 nan 8.310 nan 0.000 0.507 119 I N -4.756 115.721 120.570 -0.155 0.000 3.790 119 I HA 0.410 4.580 4.170 -0.000 0.000 0.305 119 I C 1.435 177.416 176.117 -0.226 0.000 1.253 119 I CA 0.121 61.266 61.300 -0.257 0.000 1.355 119 I CB -0.107 37.636 38.000 -0.428 0.000 1.137 119 I HN 0.041 nan 8.210 nan 0.000 0.435 120 F N 2.210 122.163 119.950 0.005 0.000 2.656 120 F HA 0.473 5.000 4.527 0.000 0.000 0.291 120 F C 2.112 177.914 175.800 0.003 0.000 1.122 120 F CA 0.462 58.464 58.000 0.003 0.000 1.427 120 F CB 0.114 39.118 39.000 0.007 0.000 1.125 120 F HN 0.316 nan 8.300 nan 0.000 0.583 121 G N 0.557 109.464 108.800 0.179 0.000 2.217 121 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 121 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 121 G C 0.039 174.999 174.900 0.099 0.000 0.990 121 G CA 0.365 45.530 45.100 0.108 0.000 0.627 121 G HN 0.570 nan 8.290 nan 0.000 0.522 122 N N -1.709 117.070 118.700 0.133 0.000 3.308 122 N HA 0.486 5.226 4.740 -0.000 0.000 0.276 122 N C -0.853 174.726 175.510 0.114 0.000 1.533 122 N CA -1.062 52.045 53.050 0.095 0.000 0.878 122 N CB 0.305 38.830 38.487 0.064 0.000 1.566 122 N HN 0.229 nan 8.380 nan 0.000 0.546 123 R N 0.327 120.874 120.500 0.078 0.000 2.210 123 R HA 0.409 4.749 4.340 -0.000 0.000 0.338 123 R C -0.081 176.245 176.300 0.042 0.000 1.062 123 R CA -0.683 55.463 56.100 0.076 0.000 0.902 123 R CB 0.567 30.901 30.300 0.058 0.000 1.050 123 R HN 0.319 nan 8.270 nan 0.000 0.461 124 R N 2.088 122.601 120.500 0.022 0.000 2.541 124 R HA 0.323 4.663 4.340 -0.000 0.000 0.263 124 R C 0.361 176.670 176.300 0.015 0.000 1.112 124 R CA -0.913 55.147 56.100 -0.068 0.000 1.170 124 R CB 0.448 30.567 30.300 -0.301 0.000 1.167 124 R HN 0.438 nan 8.270 nan 0.000 0.582 125 L N 1.896 123.138 121.223 0.031 0.000 2.426 125 L HA 0.144 4.484 4.340 -0.000 0.000 0.271 125 L C 0.808 177.770 176.870 0.153 0.000 1.169 125 L CA 0.112 55.032 54.840 0.133 0.000 0.836 125 L CB 0.384 42.574 42.059 0.218 0.000 1.112 125 L HN 0.232 nan 8.230 nan 0.000 0.465 126 K N 2.756 123.271 120.400 0.191 0.000 2.414 126 K HA 0.071 4.391 4.320 -0.000 0.000 0.272 126 K C 0.081 176.874 176.600 0.322 0.000 0.993 126 K CA -0.196 56.217 56.287 0.210 0.000 0.964 126 K CB 0.360 32.968 32.500 0.179 0.000 0.925 126 K HN 0.442 nan 8.250 nan 0.000 0.487 127 R N 3.109 123.759 120.500 0.251 0.000 2.370 127 R HA 0.119 4.459 4.340 -0.000 0.000 0.309 127 R C -0.859 175.648 176.300 0.345 0.000 1.059 127 R CA 0.102 56.357 56.100 0.259 0.000 0.981 127 R CB 0.038 30.418 30.300 0.133 0.000 0.972 127 R HN 0.529 nan 8.270 nan 0.000 0.437 128 F N 0.508 120.606 119.950 0.246 0.000 2.711 128 F HA 0.610 5.137 4.527 -0.000 0.000 0.313 128 F C -1.497 174.472 175.800 0.281 0.000 1.141 128 F CA -0.985 57.141 58.000 0.209 0.000 0.941 128 F CB 1.395 40.492 39.000 0.161 0.000 1.349 128 F HN 0.426 nan 8.300 nan 0.000 0.464 129 S N 1.584 117.464 115.700 0.300 0.000 2.564 129 S HA 0.879 5.349 4.470 -0.000 0.000 0.274 129 S C -1.342 173.462 174.600 0.340 0.000 1.124 129 S CA -0.837 57.491 58.200 0.214 0.000 0.869 129 S CB 2.033 65.390 63.200 0.261 0.000 1.105 129 S HN 0.894 nan 8.310 nan 0.000 0.472 130 M N 1.793 121.540 119.600 0.246 0.000 2.470 130 M HA 0.446 4.926 4.480 -0.000 0.000 0.285 130 M C -1.598 174.762 176.300 0.099 0.000 1.213 130 M CA -0.766 54.643 55.300 0.182 0.000 0.901 130 M CB 2.591 35.291 32.600 0.167 0.000 1.718 130 M HN 0.532 nan 8.290 nan 0.000 0.469 131 V N 2.993 122.951 119.914 0.075 0.000 2.407 131 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 131 V C -0.526 175.566 176.094 -0.002 0.000 1.037 131 V CA -0.628 61.704 62.300 0.054 0.000 0.900 131 V CB 1.601 33.463 31.823 0.065 0.000 0.983 131 V HN 0.621 nan 8.190 nan 0.000 0.459 132 V N 4.562 124.453 119.914 -0.039 0.000 2.540 132 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 132 V C -0.488 175.616 176.094 0.017 0.000 1.035 132 V CA -0.674 61.564 62.300 -0.102 0.000 0.873 132 V CB 1.781 33.352 31.823 -0.420 0.000 0.992 132 V HN 0.894 nan 8.190 nan 0.000 0.428 133 Q N 3.241 123.055 119.800 0.023 0.000 2.339 133 Q HA 0.429 4.769 4.340 -0.000 0.000 0.268 133 Q C -0.152 175.882 176.000 0.057 0.000 1.027 133 Q CA -0.089 55.747 55.803 0.055 0.000 0.759 133 Q CB 0.955 29.717 28.738 0.040 0.000 1.244 133 Q HN 0.772 nan 8.270 nan 0.000 0.464 134 D N 3.604 124.056 120.400 0.087 0.000 2.708 134 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 134 D C 0.655 176.999 176.300 0.074 0.000 1.146 134 D CA 2.237 56.284 54.000 0.078 0.000 0.662 134 D CB -1.152 39.678 40.800 0.050 0.000 1.059 134 D HN 1.078 nan 8.370 nan 0.000 0.428 135 G N -0.881 107.976 108.800 0.094 0.000 2.205 135 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 135 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 135 G C 0.440 175.340 174.900 0.000 0.000 0.980 135 G CA 0.607 45.744 45.100 0.061 0.000 0.632 135 G HN 1.263 nan 8.290 nan 0.000 0.533 136 I N 0.031 120.600 120.570 -0.002 0.000 2.392 136 I HA 0.741 4.911 4.170 -0.000 0.000 0.295 136 I C 0.379 176.479 176.117 -0.028 0.000 0.985 136 I CA -1.279 60.013 61.300 -0.014 0.000 1.221 136 I CB 1.970 39.969 38.000 -0.002 0.000 1.366 136 I HN 0.003 nan 8.210 nan 0.000 0.467 137 V N 8.229 128.123 119.914 -0.033 0.000 2.479 137 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 137 V C 1.096 177.186 176.094 -0.007 0.000 1.031 137 V CA -0.059 62.224 62.300 -0.028 0.000 1.038 137 V CB 0.203 32.013 31.823 -0.022 0.000 0.981 137 V HN 0.804 nan 8.190 nan 0.000 0.478 138 K N 3.237 123.639 120.400 0.003 0.000 2.370 138 K HA 0.450 4.770 4.320 -0.000 0.000 0.194 138 K C 0.385 177.000 176.600 0.025 0.000 1.070 138 K CA 0.624 56.920 56.287 0.015 0.000 0.998 138 K CB 1.246 33.758 32.500 0.020 0.000 0.911 138 K HN 0.712 nan 8.250 nan 0.000 0.533 139 A N 1.142 123.984 122.820 0.036 0.000 2.520 139 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 139 A C -1.909 175.718 177.584 0.072 0.000 1.051 139 A CA -0.687 51.380 52.037 0.051 0.000 0.690 139 A CB 1.453 20.488 19.000 0.059 0.000 1.281 139 A HN 0.067 nan 8.150 nan 0.000 0.402 140 L N 2.196 123.465 121.223 0.077 0.000 2.439 140 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 140 L C -1.654 175.287 176.870 0.118 0.000 0.972 140 L CA -0.387 54.516 54.840 0.105 0.000 0.836 140 L CB 1.829 43.923 42.059 0.058 0.000 1.255 140 L HN 0.636 nan 8.230 nan 0.000 0.404 141 N N 4.858 123.665 118.700 0.177 0.000 2.442 141 N HA 0.540 5.280 4.740 -0.000 0.000 0.274 141 N C -1.404 174.234 175.510 0.215 0.000 1.002 141 N CA -0.307 52.839 53.050 0.160 0.000 0.910 141 N CB 2.658 41.236 38.487 0.151 0.000 1.244 141 N HN 0.347 nan 8.380 nan 0.000 0.492 142 V N 1.604 121.614 119.914 0.159 0.000 2.495 142 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 142 V C 0.270 176.436 176.094 0.121 0.000 1.031 142 V CA -0.905 61.501 62.300 0.177 0.000 0.871 142 V CB 2.160 34.055 31.823 0.120 0.000 0.988 142 V HN 0.431 nan 8.190 nan 0.000 0.432 143 E N 5.578 125.852 120.200 0.123 0.000 2.480 143 E HA 0.064 4.414 4.350 -0.000 0.000 0.258 143 E C -1.656 174.982 176.600 0.064 0.000 0.984 143 E CA -1.464 54.980 56.400 0.074 0.000 0.930 143 E CB 1.081 30.818 29.700 0.062 0.000 0.936 143 E HN 0.409 nan 8.360 nan 0.000 0.466 144 P HA -0.133 nan 4.420 nan 0.000 0.222 144 P C 0.491 177.813 177.300 0.037 0.000 1.147 144 P CA 1.116 64.238 63.100 0.038 0.000 0.790 144 P CB 0.283 32.000 31.700 0.028 0.000 0.780 145 D N -2.738 117.686 120.400 0.040 0.000 2.440 145 D HA 0.158 4.798 4.640 -0.000 0.000 0.216 145 D C 1.424 177.757 176.300 0.054 0.000 1.150 145 D CA 0.158 54.182 54.000 0.040 0.000 0.832 145 D CB -0.531 40.289 40.800 0.033 0.000 0.992 145 D HN 0.161 nan 8.370 nan 0.000 0.502 146 G N 0.586 109.425 108.800 0.066 0.000 2.328 146 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.256 146 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.256 146 G C 1.170 176.128 174.900 0.097 0.000 1.014 146 G CA 1.342 46.494 45.100 0.087 0.000 0.620 146 G HN 0.766 nan 8.290 nan 0.000 0.530 147 T N -2.258 112.343 114.554 0.079 0.000 2.993 147 T HA 0.543 4.893 4.350 -0.000 0.000 0.260 147 T C 1.597 176.328 174.700 0.051 0.000 0.939 147 T CA 1.102 63.252 62.100 0.083 0.000 0.886 147 T CB 0.456 69.384 68.868 0.099 0.000 1.209 147 T HN 1.467 nan 8.240 nan 0.000 0.518 148 G N 1.496 110.315 108.800 0.031 0.000 2.631 148 G HA2 0.528 4.488 3.960 -0.000 0.000 0.271 148 G HA3 0.528 4.488 3.960 -0.000 0.000 0.271 148 G C -0.561 174.317 174.900 -0.036 0.000 1.302 148 G CA -0.648 44.456 45.100 0.006 0.000 1.002 148 G HN 0.480 nan 8.290 nan 0.000 0.519 149 L N 1.200 122.395 121.223 -0.047 0.000 2.457 149 L HA 0.354 4.694 4.340 -0.000 0.000 0.252 149 L C 0.863 177.688 176.870 -0.075 0.000 1.132 149 L CA -0.290 54.493 54.840 -0.094 0.000 0.938 149 L CB 1.093 43.112 42.059 -0.067 0.000 1.246 149 L HN 0.896 nan 8.230 nan 0.000 0.476 150 T N -4.274 110.237 114.554 -0.073 0.000 3.025 150 T HA -0.037 4.313 4.350 -0.000 0.000 0.142 150 T C 1.601 176.277 174.700 -0.039 0.000 0.865 150 T CA 0.618 62.691 62.100 -0.045 0.000 0.837 150 T CB -0.218 68.638 68.868 -0.020 0.000 1.934 150 T HN 0.397 nan 8.240 nan 0.000 0.331 151 C N 3.125 122.420 119.300 -0.010 0.000 2.437 151 C HA 0.228 4.688 4.460 -0.000 0.000 0.283 151 C C 2.811 177.825 174.990 0.040 0.000 1.424 151 C CA 0.723 59.751 59.018 0.016 0.000 1.782 151 C CB -1.966 25.796 27.740 0.037 0.000 1.833 151 C HN 0.778 nan 8.230 nan 0.000 0.532 152 S N 0.394 116.110 115.700 0.026 0.000 2.593 152 S HA 0.296 4.766 4.470 -0.000 0.000 0.217 152 S C 0.462 175.147 174.600 0.141 0.000 0.966 152 S CA -0.168 58.091 58.200 0.099 0.000 0.914 152 S CB -0.625 62.610 63.200 0.059 0.000 0.776 152 S HN 0.711 nan 8.310 nan 0.000 0.523 153 L N 0.886 122.097 121.223 -0.020 0.000 2.453 153 L HA 0.442 4.782 4.340 -0.000 0.000 0.261 153 L C 1.931 178.642 176.870 -0.265 0.000 1.179 153 L CA -0.249 54.528 54.840 -0.106 0.000 0.813 153 L CB 0.144 42.109 42.059 -0.156 0.000 1.110 153 L HN 0.218 nan 8.230 nan 0.000 0.466 154 A N 2.968 125.311 122.820 -0.795 0.000 1.903 154 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 154 A C -0.322 177.023 177.584 -0.398 0.000 1.191 154 A CA 1.876 53.288 52.037 -1.042 0.000 0.638 154 A CB -1.761 16.436 19.000 -1.338 0.000 0.823 154 A HN 0.739 nan 8.150 nan 0.000 0.451 155 P HA -0.151 nan 4.420 nan 0.000 0.216 155 P C 1.263 178.509 177.300 -0.090 0.000 1.150 155 P CA 1.534 64.543 63.100 -0.153 0.000 0.837 155 P CB -0.148 31.475 31.700 -0.127 0.000 0.786 156 N N -0.684 117.972 118.700 -0.072 0.000 2.188 156 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 156 N C 1.647 177.165 175.510 0.012 0.000 1.018 156 N CA 0.960 53.998 53.050 -0.019 0.000 0.858 156 N CB -0.741 37.745 38.487 -0.000 0.000 0.989 156 N HN -0.084 nan 8.380 nan 0.000 0.426 157 I N 0.899 121.487 120.570 0.029 0.000 2.226 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 157 I C 1.842 177.990 176.117 0.052 0.000 1.100 157 I CA 0.746 62.097 61.300 0.085 0.000 1.374 157 I CB -0.759 37.361 38.000 0.200 0.000 1.057 157 I HN 0.176 nan 8.210 nan 0.000 0.413 158 I N 0.904 121.481 120.570 0.012 0.000 2.194 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 158 I C 2.533 178.656 176.117 0.010 0.000 1.093 158 I CA 1.437 62.740 61.300 0.005 0.000 1.355 158 I CB -1.295 36.688 38.000 -0.028 0.000 1.046 158 I HN 0.193 nan 8.210 nan 0.000 0.413 159 S N 0.196 115.898 115.700 0.003 0.000 2.442 159 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 159 S C 1.661 176.271 174.600 0.017 0.000 1.007 159 S CA 0.858 59.062 58.200 0.006 0.000 0.965 159 S CB -0.269 62.932 63.200 0.001 0.000 0.773 159 S HN 0.585 nan 8.310 nan 0.000 0.504 160 Q N -0.038 119.779 119.800 0.028 0.000 2.319 160 Q HA 0.341 4.681 4.340 -0.000 0.000 0.202 160 Q C 0.223 176.246 176.000 0.038 0.000 0.896 160 Q CA -0.047 55.776 55.803 0.035 0.000 0.942 160 Q CB 0.176 28.942 28.738 0.047 0.000 1.083 160 Q HN 0.455 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.246 121.223 0.039 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.865 54.840 0.041 0.000 0.813 161 L CB 0.000 42.088 42.059 0.048 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502