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 3iyd_1_H DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVYGT DATA SEQUENCE R 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.375 177.300 0.125 0.000 1.155 9 P CA 0.000 63.148 63.100 0.081 0.000 0.800 9 P CB 0.000 31.737 31.700 0.061 0.000 0.726 10 T N 0.494 115.115 114.554 0.112 0.000 2.867 10 T HA -0.009 4.341 4.350 0.000 0.000 0.268 10 T C 1.827 176.697 174.700 0.283 0.000 1.057 10 T CA 1.410 63.613 62.100 0.173 0.000 1.136 10 T CB -0.299 68.627 68.868 0.096 0.000 0.874 10 T HN 0.253 nan 8.240 nan 0.000 0.466 11 L N 1.029 122.365 121.223 0.189 0.000 2.046 11 L HA -0.112 4.229 4.340 0.000 0.000 0.208 11 L C 2.575 179.572 176.870 0.212 0.000 1.077 11 L CA 1.500 56.438 54.840 0.164 0.000 0.747 11 L CB -0.219 41.895 42.059 0.091 0.000 0.896 11 L HN 0.114 nan 8.230 nan 0.000 0.432 12 E N -0.849 119.466 120.200 0.192 0.000 2.150 12 E HA -0.277 4.073 4.350 0.000 0.000 0.193 12 E C 1.678 178.402 176.600 0.206 0.000 0.985 12 E CA 1.284 57.783 56.400 0.164 0.000 0.814 12 E CB -0.379 29.399 29.700 0.130 0.000 0.752 12 E HN 0.713 nan 8.360 nan 0.000 0.466 13 W N 0.252 121.611 121.300 0.098 0.000 2.699 13 W HA -0.071 4.589 4.660 0.000 0.000 0.249 13 W C 1.691 178.313 176.519 0.172 0.000 1.280 13 W CA 0.466 57.874 57.345 0.106 0.000 1.345 13 W CB -0.189 29.325 29.460 0.090 0.000 1.128 13 W HN 0.010 nan 8.180 nan 0.000 0.642 14 F N -0.109 119.880 119.950 0.065 0.000 2.387 14 F HA 0.091 4.618 4.527 0.000 0.000 0.294 14 F C 1.669 177.411 175.800 -0.095 0.000 1.093 14 F CA 1.268 59.235 58.000 -0.056 0.000 1.420 14 F CB -0.172 38.864 39.000 0.060 0.000 1.086 14 F HN -0.262 nan 8.300 nan 0.000 0.531 15 L N 0.304 121.523 121.223 -0.006 0.000 2.610 15 L HA -0.033 4.307 4.340 0.000 0.000 0.232 15 L C 2.182 178.941 176.870 -0.185 0.000 1.149 15 L CA 0.811 55.600 54.840 -0.085 0.000 0.872 15 L CB -0.706 41.375 42.059 0.036 0.000 0.992 15 L HN 0.256 nan 8.230 nan 0.000 0.447 16 S N -2.215 113.324 115.700 -0.269 0.000 2.522 16 S HA -0.057 4.414 4.470 0.000 0.000 0.227 16 S C 1.217 175.419 174.600 -0.663 0.000 0.986 16 S CA 0.328 58.279 58.200 -0.414 0.000 0.929 16 S CB -0.210 62.716 63.200 -0.457 0.000 0.769 16 S HN 0.481 nan 8.310 nan 0.000 0.529 17 H N -0.402 118.437 119.070 -0.385 0.000 2.575 17 H HA 0.413 4.969 4.556 0.000 0.000 0.256 17 H C -0.337 174.794 175.328 -0.328 0.000 1.162 17 H CA -0.657 55.179 56.048 -0.353 0.000 0.969 17 H CB -0.085 29.413 29.762 -0.439 0.000 1.796 17 H HN 0.361 nan 8.280 nan 0.000 0.607 18 C N 0.463 119.633 119.300 -0.217 0.000 2.325 18 C HA 0.260 4.721 4.460 0.000 0.000 0.370 18 C C 0.807 175.786 174.990 -0.018 0.000 1.217 18 C CA -0.401 58.526 59.018 -0.152 0.000 2.254 18 C CB 1.511 29.169 27.740 -0.136 0.000 2.282 18 C HN 0.586 nan 8.230 nan 0.000 0.564 19 H N 1.489 120.521 119.070 -0.064 0.000 2.866 19 H HA 0.386 4.943 4.556 0.000 0.000 0.287 19 H C -0.687 174.669 175.328 0.046 0.000 1.106 19 H CA -0.297 55.739 56.048 -0.021 0.000 1.396 19 H CB 0.206 29.948 29.762 -0.033 0.000 1.469 19 H HN 0.594 nan 8.280 nan 0.000 0.500 20 I N 4.575 125.024 120.570 -0.200 0.000 2.742 20 I HA -0.126 4.045 4.170 0.000 0.000 0.287 20 I C 0.031 176.090 176.117 -0.097 0.000 1.186 20 I CA 1.037 62.278 61.300 -0.098 0.000 1.417 20 I CB -0.061 37.876 38.000 -0.105 0.000 1.377 20 I HN 0.590 nan 8.210 nan 0.000 0.556 21 H N 6.011 125.055 119.070 -0.044 0.000 3.277 21 H HA 0.330 4.886 4.556 0.000 0.000 0.329 21 H C -1.049 174.197 175.328 -0.136 0.000 1.034 21 H CA -0.731 55.262 56.048 -0.092 0.000 1.530 21 H CB 0.822 30.582 29.762 -0.003 0.000 1.837 21 H HN 0.435 nan 8.280 nan 0.000 0.493 22 K N 3.765 123.921 120.400 -0.406 0.000 2.326 22 K HA 0.159 4.479 4.320 0.000 0.000 0.275 22 K C -1.006 175.360 176.600 -0.389 0.000 1.018 22 K CA -0.117 56.025 56.287 -0.240 0.000 0.962 22 K CB 0.822 33.214 32.500 -0.180 0.000 0.953 22 K HN 0.422 nan 8.250 nan 0.000 0.475 23 Y N 2.942 123.247 120.300 0.008 0.000 2.326 23 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 23 Y C -1.808 174.104 175.900 0.020 0.000 0.962 23 Y CA -2.331 55.798 58.100 0.048 0.000 1.167 23 Y CB 1.045 39.565 38.460 0.100 0.000 1.148 23 Y HN 0.541 nan 8.280 nan 0.000 0.463 24 P HA -0.035 nan 4.420 nan 0.000 0.272 24 P C 0.088 177.444 177.300 0.094 0.000 1.248 24 P CA -0.166 62.981 63.100 0.079 0.000 0.799 24 P CB 0.907 32.641 31.700 0.056 0.000 0.997 25 S N -0.203 115.532 115.700 0.059 0.000 2.585 25 S HA 0.072 4.542 4.470 0.000 0.000 0.273 25 S C 0.306 174.936 174.600 0.050 0.000 1.339 25 S CA -0.191 58.038 58.200 0.049 0.000 1.028 25 S CB -0.595 62.624 63.200 0.032 0.000 0.906 25 S HN 0.410 nan 8.310 nan 0.000 0.528 26 K N 0.534 120.959 120.400 0.042 0.000 3.071 26 K HA -0.154 4.166 4.320 0.000 0.000 0.265 26 K C 0.282 176.914 176.600 0.052 0.000 1.060 26 K CA 0.744 57.053 56.287 0.036 0.000 0.767 26 K CB -2.533 29.982 32.500 0.025 0.000 1.241 26 K HN 0.743 nan 8.250 nan 0.000 0.486 27 S N -1.044 114.699 115.700 0.072 0.000 2.647 27 S HA 0.550 5.020 4.470 0.000 0.000 0.284 27 S C 0.258 174.906 174.600 0.079 0.000 1.134 27 S CA -0.585 57.677 58.200 0.103 0.000 1.027 27 S CB 1.765 65.073 63.200 0.181 0.000 1.180 27 S HN 0.083 nan 8.310 nan 0.000 0.521 28 T N 1.397 116.006 114.554 0.091 0.000 3.038 28 T HA 0.429 4.779 4.350 0.000 0.000 0.344 28 T C 0.142 174.817 174.700 -0.042 0.000 1.054 28 T CA -0.400 61.743 62.100 0.071 0.000 1.092 28 T CB 0.865 69.831 68.868 0.163 0.000 1.031 28 T HN 0.357 nan 8.240 nan 0.000 0.482 29 L N 2.261 123.349 121.223 -0.224 0.000 2.249 29 L HA 0.359 4.699 4.340 0.000 0.000 0.207 29 L C 0.457 177.080 176.870 -0.412 0.000 1.090 29 L CA 0.984 55.508 54.840 -0.526 0.000 0.802 29 L CB 0.149 41.736 42.059 -0.788 0.000 0.947 29 L HN 0.545 nan 8.230 nan 0.000 0.453 30 I N -0.582 119.856 120.570 -0.220 0.000 2.439 30 I HA 0.219 4.389 4.170 0.000 0.000 0.285 30 I C -0.736 175.355 176.117 -0.044 0.000 1.021 30 I CA -0.404 60.813 61.300 -0.139 0.000 1.091 30 I CB 1.235 39.133 38.000 -0.170 0.000 1.242 30 I HN 0.109 nan 8.210 nan 0.000 0.439 31 H N 6.816 125.796 119.070 -0.149 0.000 2.551 31 H HA 0.225 4.781 4.556 0.000 0.000 0.321 31 H C -0.387 174.637 175.328 -0.507 0.000 1.028 31 H CA -0.451 55.446 56.048 -0.252 0.000 1.215 31 H CB 1.529 31.267 29.762 -0.039 0.000 1.414 31 H HN 0.640 nan 8.280 nan 0.000 0.480 32 Q N 3.907 122.823 119.800 -1.475 0.000 2.257 32 Q HA 0.202 4.542 4.340 0.000 0.000 0.273 32 Q C 0.357 175.949 176.000 -0.679 0.000 1.153 32 Q CA 0.919 56.056 55.803 -1.110 0.000 0.922 32 Q CB -0.100 27.729 28.738 -1.515 0.000 1.242 32 Q HN 1.103 nan 8.270 nan 0.000 0.409 33 G N 3.455 112.098 108.800 -0.261 0.000 2.813 33 G HA2 -0.162 3.798 3.960 0.000 0.000 0.194 33 G HA3 -0.162 3.798 3.960 0.000 0.000 0.194 33 G C -0.088 174.836 174.900 0.039 0.000 1.010 33 G CA -0.258 44.809 45.100 -0.054 0.000 0.771 33 G HN 0.586 nan 8.290 nan 0.000 0.485 34 E N 0.569 120.820 120.200 0.084 0.000 2.622 34 E HA 0.537 4.887 4.350 0.000 0.000 0.255 34 E C -0.174 176.439 176.600 0.021 0.000 1.313 34 E CA -0.386 56.051 56.400 0.062 0.000 1.011 34 E CB 0.678 30.427 29.700 0.081 0.000 1.173 34 E HN 0.161 nan 8.360 nan 0.000 0.601 35 K N 0.353 120.769 120.400 0.027 0.000 2.183 35 K HA 0.394 4.714 4.320 0.000 0.000 0.274 35 K C -0.889 175.741 176.600 0.049 0.000 1.009 35 K CA -0.538 55.761 56.287 0.019 0.000 0.888 35 K CB 1.571 34.081 32.500 0.017 0.000 1.078 35 K HN 0.428 nan 8.250 nan 0.000 0.459 36 A N 3.524 126.362 122.820 0.030 0.000 2.437 36 A HA 0.095 4.415 4.320 0.000 0.000 0.303 36 A C -0.039 177.668 177.584 0.205 0.000 1.324 36 A CA -0.053 52.044 52.037 0.100 0.000 0.983 36 A CB -0.211 18.756 19.000 -0.056 0.000 1.142 36 A HN 0.897 nan 8.150 nan 0.000 0.541 37 E N 1.188 121.576 120.200 0.312 0.000 2.810 37 E HA 0.136 4.486 4.350 0.000 0.000 0.214 37 E C -0.960 175.696 176.600 0.093 0.000 0.980 37 E CA 0.049 56.625 56.400 0.294 0.000 1.159 37 E CB 1.109 30.879 29.700 0.118 0.000 1.047 37 E HN 0.552 nan 8.360 nan 0.000 0.484 38 T N 1.183 115.734 114.554 -0.005 0.000 3.237 38 T HA 0.273 4.623 4.350 0.000 0.000 0.319 38 T C -1.064 173.214 174.700 -0.702 0.000 1.037 38 T CA -0.533 61.297 62.100 -0.450 0.000 1.048 38 T CB 1.723 70.352 68.868 -0.398 0.000 1.081 38 T HN 0.071 nan 8.240 nan 0.000 0.455 39 L N 4.067 124.748 121.223 -0.904 0.000 2.305 39 L HA 0.621 4.961 4.340 0.000 0.000 0.281 39 L C -1.287 175.381 176.870 -0.337 0.000 1.085 39 L CA -0.507 53.995 54.840 -0.563 0.000 0.813 39 L CB 0.417 42.126 42.059 -0.583 0.000 1.157 39 L HN 0.643 nan 8.230 nan 0.000 0.436 40 Y N 4.079 124.437 120.300 0.096 0.000 2.446 40 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 40 Y C -0.823 175.242 175.900 0.275 0.000 1.055 40 Y CA -0.304 57.892 58.100 0.160 0.000 1.101 40 Y CB 1.611 40.115 38.460 0.073 0.000 1.221 40 Y HN 0.459 nan 8.280 nan 0.000 0.460 41 Y N 2.980 123.420 120.300 0.233 0.000 2.457 41 Y HA 0.614 5.164 4.550 0.000 0.000 0.343 41 Y C -1.306 174.589 175.900 -0.009 0.000 0.994 41 Y CA -1.514 56.586 58.100 -0.001 0.000 1.031 41 Y CB 1.084 39.531 38.460 -0.021 0.000 1.246 41 Y HN 0.529 nan 8.280 nan 0.000 0.449 42 I N 6.893 126.962 120.570 -0.834 0.000 2.395 42 I HA 0.203 4.373 4.170 0.000 0.000 0.289 42 I C 0.059 175.711 176.117 -0.774 0.000 1.023 42 I CA -0.265 60.684 61.300 -0.584 0.000 1.350 42 I CB 1.309 39.077 38.000 -0.387 0.000 1.409 42 I HN 0.633 nan 8.210 nan 0.000 0.507 43 V N 5.112 124.845 119.914 -0.301 0.000 2.743 43 V HA 0.167 4.287 4.120 0.000 0.000 0.237 43 V C 0.557 176.600 176.094 -0.085 0.000 1.113 43 V CA 0.832 63.053 62.300 -0.133 0.000 1.141 43 V CB -0.025 31.817 31.823 0.032 0.000 0.873 43 V HN 0.660 nan 8.190 nan 0.000 0.486 44 K N -0.942 119.424 120.400 -0.057 0.000 2.469 44 K HA 0.600 4.920 4.320 0.000 0.000 0.254 44 K C -0.032 176.549 176.600 -0.032 0.000 0.939 44 K CA 0.174 56.440 56.287 -0.035 0.000 0.812 44 K CB 2.472 34.966 32.500 -0.010 0.000 1.301 44 K HN 0.395 nan 8.250 nan 0.000 0.433 45 G N 0.689 109.473 108.800 -0.027 0.000 2.482 45 G HA2 -0.133 3.828 3.960 0.000 0.000 0.214 45 G HA3 -0.133 3.828 3.960 0.000 0.000 0.214 45 G C -1.039 173.847 174.900 -0.024 0.000 1.271 45 G CA -0.181 44.908 45.100 -0.018 0.000 0.944 45 G HN 0.669 nan 8.290 nan 0.000 0.568 46 S N -2.273 113.420 115.700 -0.012 0.000 2.570 46 S HA 0.765 5.235 4.470 0.000 0.000 0.270 46 S C -1.402 173.204 174.600 0.010 0.000 1.149 46 S CA 0.450 58.648 58.200 -0.004 0.000 0.837 46 S CB 1.844 65.046 63.200 0.003 0.000 1.124 46 S HN 2.216 nan 8.310 nan 0.000 0.465 47 V N 1.752 121.680 119.914 0.024 0.000 3.049 47 V HA 0.949 5.069 4.120 0.000 0.000 0.309 47 V C -0.716 175.420 176.094 0.069 0.000 1.148 47 V CA -0.051 62.266 62.300 0.028 0.000 0.990 47 V CB 1.840 33.656 31.823 -0.011 0.000 1.039 47 V HN 1.370 nan 8.190 nan 0.000 0.430 48 A N 4.500 127.359 122.820 0.065 0.000 2.355 48 A HA 0.919 5.239 4.320 0.000 0.000 0.324 48 A C -1.323 176.260 177.584 -0.002 0.000 1.117 48 A CA -0.573 51.505 52.037 0.068 0.000 0.785 48 A CB 1.961 21.036 19.000 0.125 0.000 1.254 48 A HN 1.088 nan 8.150 nan 0.000 0.453 49 V N 2.626 122.499 119.914 -0.067 0.000 2.531 49 V HA 0.653 4.773 4.120 0.000 0.000 0.301 49 V C -0.797 175.250 176.094 -0.079 0.000 1.034 49 V CA -0.385 61.886 62.300 -0.049 0.000 0.865 49 V CB 0.928 32.724 31.823 -0.044 0.000 0.995 49 V HN 1.013 nan 8.190 nan 0.000 0.424 50 L N 4.300 125.518 121.223 -0.009 0.000 2.491 50 L HA 0.854 5.194 4.340 0.000 0.000 0.254 50 L C -0.599 176.313 176.870 0.069 0.000 1.048 50 L CA -0.866 53.968 54.840 -0.011 0.000 0.855 50 L CB 1.748 43.787 42.059 -0.033 0.000 1.466 50 L HN 0.644 nan 8.230 nan 0.000 0.409 51 I N -2.361 118.239 120.570 0.050 0.000 3.264 51 I HA 0.805 4.975 4.170 0.000 0.000 0.309 51 I C -0.912 175.235 176.117 0.050 0.000 1.099 51 I CA -0.918 60.444 61.300 0.102 0.000 0.989 51 I CB 2.389 40.431 38.000 0.069 0.000 1.250 51 I HN 0.645 nan 8.210 nan 0.000 0.478 52 K N 0.618 121.055 120.400 0.061 0.000 2.482 52 K HA 0.383 4.703 4.320 0.000 0.000 0.257 52 K C -1.401 175.211 176.600 0.020 0.000 0.969 52 K CA -0.754 55.538 56.287 0.009 0.000 0.842 52 K CB 2.021 34.496 32.500 -0.042 0.000 1.359 52 K HN 0.758 nan 8.250 nan 0.000 0.441 53 D N 0.090 120.491 120.400 0.001 0.000 2.415 53 D HA -0.015 4.625 4.640 0.000 0.000 0.265 53 D C 0.802 177.104 176.300 0.003 0.000 1.206 53 D CA -0.093 53.910 54.000 0.004 0.000 1.113 53 D CB -0.003 40.795 40.800 -0.002 0.000 1.192 53 D HN 0.544 nan 8.370 nan 0.000 0.586 54 E N -0.379 119.821 120.200 -0.000 0.000 2.364 54 E HA 0.005 4.355 4.350 0.000 0.000 0.196 54 E C 1.040 177.636 176.600 -0.007 0.000 0.990 54 E CA 0.610 57.010 56.400 -0.000 0.000 0.886 54 E CB -0.020 29.680 29.700 0.001 0.000 0.866 54 E HN 0.395 nan 8.360 nan 0.000 0.493 55 E N 1.096 121.290 120.200 -0.010 0.000 2.033 55 E HA 0.264 4.614 4.350 0.000 0.000 0.197 55 E C 1.408 177.995 176.600 -0.022 0.000 0.955 55 E CA 1.528 57.920 56.400 -0.014 0.000 0.855 55 E CB -0.116 29.576 29.700 -0.013 0.000 0.841 55 E HN 0.353 nan 8.360 nan 0.000 0.476 56 G N -0.519 108.266 108.800 -0.026 0.000 4.449 56 G HA2 -0.040 3.920 3.960 0.000 0.000 0.195 56 G HA3 -0.040 3.920 3.960 0.000 0.000 0.195 56 G C -0.343 174.535 174.900 -0.037 0.000 0.806 56 G CA -0.529 44.549 45.100 -0.037 0.000 0.774 56 G HN 0.024 nan 8.290 nan 0.000 0.508 57 K N 1.666 122.051 120.400 -0.026 0.000 2.368 57 K HA 0.351 4.671 4.320 0.000 0.000 0.282 57 K C 0.120 176.705 176.600 -0.025 0.000 1.035 57 K CA -0.053 56.221 56.287 -0.023 0.000 0.973 57 K CB 0.592 33.083 32.500 -0.015 0.000 0.957 57 K HN 0.299 nan 8.250 nan 0.000 0.474 58 E N 2.487 122.671 120.200 -0.026 0.000 2.322 58 E HA 0.287 4.637 4.350 0.000 0.000 0.257 58 E C -0.682 175.908 176.600 -0.017 0.000 1.155 58 E CA -0.736 55.648 56.400 -0.026 0.000 0.936 58 E CB 0.854 30.536 29.700 -0.031 0.000 1.130 58 E HN 0.360 nan 8.360 nan 0.000 0.465 59 M N 1.782 121.370 119.600 -0.019 0.000 2.380 59 M HA 0.288 4.768 4.480 0.000 0.000 0.202 59 M C -2.111 174.161 176.300 -0.046 0.000 0.975 59 M CA 0.127 55.413 55.300 -0.024 0.000 0.971 59 M CB 0.745 33.336 32.600 -0.015 0.000 2.685 59 M HN 0.376 nan 8.290 nan 0.000 0.431 60 I N 5.376 125.901 120.570 -0.077 0.000 2.452 60 I HA 0.074 4.245 4.170 0.000 0.000 0.287 60 I C 0.624 176.636 176.117 -0.175 0.000 1.079 60 I CA -0.521 60.676 61.300 -0.172 0.000 1.387 60 I CB 0.795 38.617 38.000 -0.298 0.000 1.404 60 I HN 0.667 nan 8.210 nan 0.000 0.522 61 L N 3.974 125.097 121.223 -0.167 0.000 2.071 61 L HA 0.124 4.464 4.340 0.000 0.000 0.201 61 L C 0.966 177.749 176.870 -0.145 0.000 1.076 61 L CA 1.376 56.146 54.840 -0.116 0.000 0.755 61 L CB -0.846 41.170 42.059 -0.072 0.000 0.915 61 L HN 0.625 nan 8.230 nan 0.000 0.445 62 S N -2.477 113.097 115.700 -0.210 0.000 2.537 62 S HA 0.532 5.002 4.470 0.000 0.000 0.270 62 S C -1.441 173.011 174.600 -0.246 0.000 1.142 62 S CA -0.566 57.534 58.200 -0.168 0.000 0.870 62 S CB 0.991 64.172 63.200 -0.032 0.000 1.112 62 S HN 0.045 nan 8.310 nan 0.000 0.466 63 Y N 2.348 122.656 120.300 0.014 0.000 2.320 63 Y HA 0.627 5.177 4.550 0.000 0.000 0.324 63 Y C 0.067 175.972 175.900 0.009 0.000 1.190 63 Y CA -0.711 57.395 58.100 0.009 0.000 1.215 63 Y CB 1.005 39.467 38.460 0.004 0.000 1.221 63 Y HN 0.433 nan 8.280 nan 0.000 0.486 64 L N 3.601 124.915 121.223 0.153 0.000 2.372 64 L HA 0.421 4.762 4.340 0.000 0.000 0.273 64 L C -0.532 176.368 176.870 0.051 0.000 0.989 64 L CA -0.352 54.537 54.840 0.082 0.000 0.841 64 L CB 1.130 43.218 42.059 0.048 0.000 1.225 64 L HN 0.779 nan 8.230 nan 0.000 0.414 65 N N 1.363 120.081 118.700 0.031 0.000 2.531 65 N HA 0.260 5.000 4.740 0.000 0.000 0.301 65 N C -0.538 174.940 175.510 -0.053 0.000 1.310 65 N CA -0.890 52.158 53.050 -0.004 0.000 0.949 65 N CB 0.481 38.967 38.487 -0.001 0.000 1.111 65 N HN 0.555 nan 8.380 nan 0.000 0.565 66 Q N -0.488 119.273 119.800 -0.065 0.000 2.392 66 Q HA 0.252 4.592 4.340 0.000 0.000 0.262 66 Q C 0.468 176.388 176.000 -0.133 0.000 1.003 66 Q CA 0.102 55.834 55.803 -0.117 0.000 0.888 66 Q CB 0.490 29.180 28.738 -0.080 0.000 1.260 66 Q HN 0.829 nan 8.270 nan 0.000 0.435 67 G N 1.495 110.143 108.800 -0.253 0.000 2.159 67 G HA2 -0.191 3.769 3.960 0.000 0.000 0.256 67 G HA3 -0.191 3.769 3.960 0.000 0.000 0.256 67 G C -0.716 174.061 174.900 -0.204 0.000 0.977 67 G CA 0.218 45.200 45.100 -0.196 0.000 0.652 67 G HN 0.714 nan 8.290 nan 0.000 0.531 68 D N -0.776 119.447 120.400 -0.295 0.000 2.392 68 D HA 0.737 5.377 4.640 0.000 0.000 0.246 68 D C 0.090 176.217 176.300 -0.288 0.000 1.013 68 D CA -0.441 53.478 54.000 -0.135 0.000 0.993 68 D CB 0.836 41.630 40.800 -0.009 0.000 1.219 68 D HN 0.032 nan 8.370 nan 0.000 0.538 69 F N 0.027 120.015 119.950 0.064 0.000 2.432 69 F HA 0.505 5.032 4.527 0.000 0.000 0.329 69 F C 0.387 176.235 175.800 0.079 0.000 1.076 69 F CA -0.810 57.258 58.000 0.114 0.000 1.018 69 F CB 1.204 40.281 39.000 0.128 0.000 1.201 69 F HN -0.061 nan 8.300 nan 0.000 0.489 70 I N 1.860 122.603 120.570 0.289 0.000 2.389 70 I HA 0.446 4.616 4.170 0.000 0.000 0.288 70 I C 0.156 176.418 176.117 0.241 0.000 0.999 70 I CA -0.758 60.653 61.300 0.185 0.000 1.129 70 I CB 1.318 39.364 38.000 0.076 0.000 1.288 70 I HN 0.796 nan 8.210 nan 0.000 0.444 71 G N 5.442 114.342 108.800 0.167 0.000 2.502 71 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 71 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 71 G C 0.333 175.357 174.900 0.207 0.000 1.021 71 G CA 0.208 45.414 45.100 0.175 0.000 1.333 71 G HN 0.870 nan 8.290 nan 0.000 0.508 72 E N 0.907 121.185 120.200 0.131 0.000 2.601 72 E HA 0.110 4.460 4.350 0.000 0.000 0.219 72 E C 1.936 178.542 176.600 0.011 0.000 0.964 72 E CA -0.145 56.282 56.400 0.045 0.000 1.050 72 E CB -0.199 29.482 29.700 -0.031 0.000 1.068 72 E HN 0.578 nan 8.360 nan 0.000 0.496 73 L N 0.602 121.873 121.223 0.080 0.000 2.240 73 L HA 0.169 4.509 4.340 0.000 0.000 0.211 73 L C 1.820 178.723 176.870 0.056 0.000 1.106 73 L CA 1.159 56.086 54.840 0.145 0.000 0.793 73 L CB -0.122 41.994 42.059 0.094 0.000 0.927 73 L HN 0.158 nan 8.230 nan 0.000 0.446 74 G N -0.438 108.302 108.800 -0.100 0.000 3.639 74 G HA2 0.249 4.209 3.960 0.000 0.000 0.279 74 G HA3 0.249 4.209 3.960 0.000 0.000 0.279 74 G C 0.742 175.296 174.900 -0.577 0.000 1.312 74 G CA -0.116 44.819 45.100 -0.276 0.000 1.355 74 G HN 0.141 nan 8.290 nan 0.000 0.595 75 L N -2.013 118.965 121.223 -0.408 0.000 2.600 75 L HA 0.492 4.832 4.340 0.000 0.000 0.213 75 L C 1.995 178.682 176.870 -0.306 0.000 1.045 75 L CA 0.740 55.316 54.840 -0.442 0.000 0.863 75 L CB -0.355 41.436 42.059 -0.447 0.000 1.189 75 L HN 0.127 nan 8.230 nan 0.000 0.484 76 F N 1.004 120.924 119.950 -0.051 0.000 2.075 76 F HA -0.022 4.505 4.527 0.000 0.000 0.297 76 F C 1.343 177.125 175.800 -0.031 0.000 1.113 76 F CA 1.311 59.300 58.000 -0.018 0.000 1.218 76 F CB -0.419 38.570 39.000 -0.019 0.000 0.984 76 F HN 0.105 nan 8.300 nan 0.000 0.472 77 E N 1.378 121.662 120.200 0.139 0.000 2.092 77 E HA 0.048 4.398 4.350 0.000 0.000 0.271 77 E C -0.435 176.149 176.600 -0.027 0.000 0.919 77 E CA -0.449 55.980 56.400 0.049 0.000 0.760 77 E CB 0.595 30.320 29.700 0.042 0.000 1.106 77 E HN -0.034 nan 8.360 nan 0.000 0.408 78 E N 3.253 123.435 120.200 -0.031 0.000 2.366 78 E HA 0.148 4.498 4.350 0.000 0.000 0.266 78 E C -0.106 176.463 176.600 -0.052 0.000 1.015 78 E CA 0.776 57.140 56.400 -0.061 0.000 0.906 78 E CB 0.808 30.491 29.700 -0.029 0.000 0.979 78 E HN 0.841 nan 8.360 nan 0.000 0.443 79 G N 4.303 113.059 108.800 -0.074 0.000 2.754 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 79 G C -0.244 174.621 174.900 -0.058 0.000 1.121 79 G CA -0.046 45.021 45.100 -0.054 0.000 0.954 79 G HN 0.509 nan 8.290 nan 0.000 0.511 80 Q N -0.819 118.931 119.800 -0.083 0.000 2.668 80 Q HA 0.738 5.078 4.340 0.000 0.000 0.298 80 Q C -0.266 175.689 176.000 -0.076 0.000 1.071 80 Q CA -0.999 54.758 55.803 -0.075 0.000 0.789 80 Q CB 2.027 30.715 28.738 -0.084 0.000 1.497 80 Q HN 0.463 nan 8.270 nan 0.000 0.460 81 E N 0.417 120.575 120.200 -0.070 0.000 2.378 81 E HA 0.421 4.771 4.350 0.000 0.000 0.265 81 E C -1.006 175.539 176.600 -0.091 0.000 0.932 81 E CA -1.125 55.231 56.400 -0.073 0.000 0.795 81 E CB 1.317 30.975 29.700 -0.070 0.000 1.296 81 E HN 0.143 nan 8.360 nan 0.000 0.438 82 R N 1.303 121.734 120.500 -0.115 0.000 2.421 82 R HA 0.035 4.375 4.340 0.000 0.000 0.305 82 R C 0.921 177.105 176.300 -0.194 0.000 1.039 82 R CA 0.176 56.184 56.100 -0.154 0.000 1.003 82 R CB 0.218 30.388 30.300 -0.216 0.000 0.959 82 R HN 0.732 nan 8.270 nan 0.000 0.427 83 S N 2.520 118.132 115.700 -0.147 0.000 2.326 83 S HA 0.027 4.497 4.470 0.000 0.000 0.211 83 S C 1.004 175.497 174.600 -0.179 0.000 1.031 83 S CA 0.543 58.665 58.200 -0.130 0.000 0.985 83 S CB 0.023 63.179 63.200 -0.073 0.000 0.961 83 S HN 0.679 nan 8.310 nan 0.000 0.436 84 A N -0.224 122.501 122.820 -0.159 0.000 2.309 84 A HA 0.653 4.973 4.320 0.000 0.000 0.317 84 A C -1.219 176.239 177.584 -0.211 0.000 1.134 84 A CA -1.061 50.895 52.037 -0.136 0.000 0.866 84 A CB 0.146 19.131 19.000 -0.024 0.000 1.329 84 A HN 0.566 nan 8.150 nan 0.000 0.477 85 W N -0.381 120.869 121.300 -0.082 0.000 2.261 85 W HA 0.503 5.163 4.660 0.000 0.000 0.323 85 W C -0.523 175.947 176.519 -0.081 0.000 1.243 85 W CA -0.020 57.271 57.345 -0.090 0.000 1.210 85 W CB 1.268 30.675 29.460 -0.089 0.000 1.149 85 W HN 0.281 nan 8.180 nan 0.000 0.562 86 V N 4.394 124.392 119.914 0.140 0.000 2.357 86 V HA 0.336 4.456 4.120 0.000 0.000 0.281 86 V C -0.128 175.987 176.094 0.034 0.000 1.015 86 V CA -1.179 61.143 62.300 0.037 0.000 0.827 86 V CB 0.727 32.514 31.823 -0.061 0.000 1.018 86 V HN 0.513 nan 8.190 nan 0.000 0.432 87 R N 3.472 123.999 120.500 0.045 0.000 2.407 87 R HA 0.742 5.082 4.340 0.000 0.000 0.303 87 R C 0.213 176.517 176.300 0.006 0.000 0.981 87 R CA -0.413 55.705 56.100 0.029 0.000 0.905 87 R CB 1.481 31.799 30.300 0.030 0.000 1.099 87 R HN 0.743 nan 8.270 nan 0.000 0.459 88 A N 4.559 127.378 122.820 -0.001 0.000 2.438 88 A HA 0.059 4.379 4.320 0.000 0.000 0.280 88 A C 1.025 178.622 177.584 0.022 0.000 1.160 88 A CA -0.078 51.962 52.037 0.004 0.000 0.821 88 A CB 0.279 19.291 19.000 0.020 0.000 1.101 88 A HN 1.039 nan 8.150 nan 0.000 0.515 89 K N 1.942 122.357 120.400 0.024 0.000 2.001 89 K HA -0.081 4.239 4.320 0.000 0.000 0.208 89 K C 0.919 177.534 176.600 0.025 0.000 1.048 89 K CA 1.879 58.184 56.287 0.030 0.000 0.932 89 K CB -0.055 32.468 32.500 0.039 0.000 0.715 89 K HN 0.836 nan 8.250 nan 0.000 0.437 90 T N -3.275 111.293 114.554 0.023 0.000 2.831 90 T HA 0.605 4.955 4.350 0.000 0.000 0.287 90 T C -0.813 173.905 174.700 0.029 0.000 1.070 90 T CA -0.743 61.370 62.100 0.021 0.000 1.010 90 T CB 1.484 70.359 68.868 0.012 0.000 1.264 90 T HN 0.140 nan 8.240 nan 0.000 0.532 91 A N 0.856 123.693 122.820 0.027 0.000 2.496 91 A HA 0.505 4.826 4.320 0.000 0.000 0.278 91 A C 0.796 178.400 177.584 0.035 0.000 1.137 91 A CA -0.503 51.555 52.037 0.034 0.000 0.805 91 A CB -1.914 17.098 19.000 0.020 0.000 1.077 91 A HN 1.417 nan 8.150 nan 0.000 0.513 92 C N 1.611 120.946 119.300 0.058 0.000 2.634 92 C HA 0.806 5.266 4.460 0.000 0.000 0.313 92 C C -0.283 174.765 174.990 0.096 0.000 1.198 92 C CA -0.900 58.150 59.018 0.053 0.000 1.605 92 C CB 1.008 28.767 27.740 0.033 0.000 2.196 92 C HN 0.875 nan 8.230 nan 0.000 0.486 93 E N 1.781 122.025 120.200 0.073 0.000 2.081 93 E HA 0.606 4.956 4.350 0.000 0.000 0.276 93 E C -1.139 175.546 176.600 0.141 0.000 0.950 93 E CA -0.302 56.161 56.400 0.104 0.000 0.776 93 E CB 1.124 30.859 29.700 0.059 0.000 1.094 93 E HN 0.688 nan 8.360 nan 0.000 0.402 94 V N 3.307 123.376 119.914 0.259 0.000 2.555 94 V HA 0.613 4.733 4.120 0.000 0.000 0.302 94 V C 0.308 176.615 176.094 0.355 0.000 1.038 94 V CA -0.714 61.766 62.300 0.300 0.000 0.887 94 V CB 1.429 33.460 31.823 0.346 0.000 0.991 94 V HN 0.859 nan 8.190 nan 0.000 0.434 95 A N 3.717 126.730 122.820 0.321 0.000 2.246 95 A HA 0.805 5.125 4.320 0.000 0.000 0.291 95 A C -0.173 177.512 177.584 0.168 0.000 1.103 95 A CA -0.462 51.725 52.037 0.250 0.000 0.844 95 A CB 0.589 19.735 19.000 0.244 0.000 1.136 95 A HN 0.863 nan 8.150 nan 0.000 0.500 96 E N -0.336 119.901 120.200 0.061 0.000 2.274 96 E HA 0.544 4.894 4.350 0.000 0.000 0.269 96 E C -1.745 174.760 176.600 -0.157 0.000 0.891 96 E CA -0.046 56.280 56.400 -0.123 0.000 0.784 96 E CB 1.953 31.611 29.700 -0.069 0.000 1.225 96 E HN 0.490 nan 8.360 nan 0.000 0.412 97 I N 2.480 122.899 120.570 -0.252 0.000 2.534 97 I HA 0.132 4.302 4.170 0.000 0.000 0.286 97 I C 0.074 176.000 176.117 -0.318 0.000 1.094 97 I CA -0.784 60.378 61.300 -0.230 0.000 1.055 97 I CB 2.024 39.910 38.000 -0.191 0.000 1.225 97 I HN 0.490 nan 8.210 nan 0.000 0.435 98 S N 4.321 119.880 115.700 -0.235 0.000 2.563 98 S HA 0.096 4.566 4.470 0.000 0.000 0.284 98 S C 0.773 175.271 174.600 -0.171 0.000 1.331 98 S CA 0.025 58.095 58.200 -0.216 0.000 1.047 98 S CB 0.456 63.602 63.200 -0.090 0.000 0.859 98 S HN 0.519 nan 8.310 nan 0.000 0.514 99 Y N 1.501 121.785 120.300 -0.026 0.000 2.293 99 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 99 Y C 2.514 178.455 175.900 0.068 0.000 1.137 99 Y CA 1.444 59.545 58.100 0.002 0.000 1.202 99 Y CB -0.290 38.138 38.460 -0.054 0.000 0.990 99 Y HN 0.739 nan 8.280 nan 0.000 0.537 100 K N 1.198 121.698 120.400 0.168 0.000 2.026 100 K HA -0.200 4.120 4.320 0.000 0.000 0.208 100 K C 1.578 178.225 176.600 0.077 0.000 1.048 100 K CA 1.706 58.055 56.287 0.103 0.000 0.929 100 K CB -0.101 32.434 32.500 0.058 0.000 0.713 100 K HN 0.233 nan 8.250 nan 0.000 0.439 101 K N -0.611 119.816 120.400 0.046 0.000 2.432 101 K HA -0.069 4.251 4.320 0.000 0.000 0.196 101 K C 1.716 178.322 176.600 0.010 0.000 1.038 101 K CA 0.510 56.792 56.287 -0.007 0.000 0.986 101 K CB -0.005 32.457 32.500 -0.062 0.000 0.782 101 K HN 0.148 nan 8.250 nan 0.000 0.485 102 F N 1.754 121.675 119.950 -0.049 0.000 2.270 102 F HA -0.002 4.525 4.527 0.000 0.000 0.295 102 F C 1.968 177.784 175.800 0.028 0.000 1.087 102 F CA 0.895 58.887 58.000 -0.013 0.000 1.365 102 F CB 0.244 39.247 39.000 0.005 0.000 1.056 102 F HN -0.197 nan 8.300 nan 0.000 0.506 103 R N 0.014 120.642 120.500 0.214 0.000 2.152 103 R HA -0.147 4.193 4.340 0.000 0.000 0.232 103 R C 1.984 178.295 176.300 0.020 0.000 1.117 103 R CA 1.531 57.706 56.100 0.126 0.000 0.981 103 R CB -0.443 29.933 30.300 0.126 0.000 0.870 103 R HN 0.458 nan 8.270 nan 0.000 0.451 104 Q N 0.272 120.070 119.800 -0.004 0.000 2.297 104 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 104 Q C 1.845 177.822 176.000 -0.039 0.000 0.962 104 Q CA 0.765 56.555 55.803 -0.021 0.000 0.879 104 Q CB 0.167 28.890 28.738 -0.026 0.000 0.947 104 Q HN 0.379 nan 8.270 nan 0.000 0.462 105 L N -0.162 121.005 121.223 -0.094 0.000 2.418 105 L HA -0.004 4.336 4.340 0.000 0.000 0.218 105 L C 1.951 178.783 176.870 -0.063 0.000 1.125 105 L CA 0.420 55.243 54.840 -0.028 0.000 0.835 105 L CB -0.077 41.928 42.059 -0.090 0.000 0.953 105 L HN 0.226 nan 8.230 nan 0.000 0.454 106 I N -0.648 119.847 120.570 -0.125 0.000 2.480 106 I HA -0.187 3.983 4.170 0.000 0.000 0.251 106 I C 2.320 178.415 176.117 -0.038 0.000 1.124 106 I CA 0.883 62.134 61.300 -0.081 0.000 1.444 106 I CB -0.185 37.795 38.000 -0.033 0.000 1.098 106 I HN 0.284 nan 8.210 nan 0.000 0.428 107 Q N 0.516 120.303 119.800 -0.023 0.000 2.224 107 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 107 Q C 2.195 178.181 176.000 -0.024 0.000 0.970 107 Q CA 1.673 57.468 55.803 -0.013 0.000 0.865 107 Q CB -0.012 28.724 28.738 -0.003 0.000 0.922 107 Q HN 0.611 nan 8.270 nan 0.000 0.445 108 V N -3.134 116.761 119.914 -0.032 0.000 3.471 108 V HA 0.217 4.337 4.120 0.000 0.000 0.258 108 V C 0.306 176.344 176.094 -0.094 0.000 1.192 108 V CA 0.237 62.511 62.300 -0.044 0.000 1.116 108 V CB 0.349 32.161 31.823 -0.017 0.000 0.792 108 V HN 0.167 nan 8.190 nan 0.000 0.459 109 N N 1.103 119.736 118.700 -0.111 0.000 2.839 109 N HA 0.333 5.074 4.740 0.000 0.000 0.230 109 N C -2.125 173.310 175.510 -0.124 0.000 1.388 109 N CA -1.196 51.747 53.050 -0.179 0.000 0.747 109 N CB 1.541 39.797 38.487 -0.385 0.000 1.411 109 N HN 0.057 nan 8.380 nan 0.000 0.556 110 P HA -0.101 nan 4.420 nan 0.000 0.223 110 P C 0.732 178.013 177.300 -0.032 0.000 1.144 110 P CA 0.791 63.868 63.100 -0.037 0.000 0.783 110 P CB 0.541 32.228 31.700 -0.022 0.000 0.771 111 D N -0.027 120.334 120.400 -0.064 0.000 2.178 111 D HA -0.153 4.487 4.640 0.000 0.000 0.201 111 D C 1.794 178.081 176.300 -0.021 0.000 0.980 111 D CA 0.474 54.445 54.000 -0.049 0.000 0.842 111 D CB -0.716 40.033 40.800 -0.084 0.000 0.948 111 D HN -0.025 nan 8.370 nan 0.000 0.472 112 I N 0.336 120.890 120.570 -0.025 0.000 2.394 112 I HA -0.176 3.994 4.170 0.000 0.000 0.251 112 I C 1.903 178.057 176.117 0.062 0.000 1.136 112 I CA 0.698 62.029 61.300 0.052 0.000 1.425 112 I CB -0.338 37.736 38.000 0.123 0.000 1.079 112 I HN 0.119 nan 8.210 nan 0.000 0.425 113 L N 0.175 121.427 121.223 0.049 0.000 2.313 113 L HA -0.062 4.278 4.340 0.000 0.000 0.214 113 L C 2.096 179.006 176.870 0.066 0.000 1.119 113 L CA 1.216 56.111 54.840 0.091 0.000 0.809 113 L CB -0.568 41.556 42.059 0.108 0.000 0.933 113 L HN 0.150 nan 8.230 nan 0.000 0.449 114 M N -1.165 118.461 119.600 0.043 0.000 2.476 114 M HA -0.053 4.427 4.480 0.000 0.000 0.262 114 M C 1.883 178.204 176.300 0.035 0.000 1.079 114 M CA 1.272 56.595 55.300 0.038 0.000 1.104 114 M CB -0.303 32.311 32.600 0.024 0.000 1.409 114 M HN 0.087 nan 8.290 nan 0.000 0.467 115 R N -0.781 119.735 120.500 0.026 0.000 2.090 115 R HA 0.091 4.431 4.340 0.000 0.000 0.219 115 R C 2.055 178.345 176.300 -0.017 0.000 1.100 115 R CA 0.902 57.021 56.100 0.033 0.000 0.991 115 R CB -1.473 28.858 30.300 0.052 0.000 0.893 115 R HN 0.377 nan 8.270 nan 0.000 0.443 116 L N 1.114 122.247 121.223 -0.150 0.000 2.027 116 L HA -0.007 4.334 4.340 0.000 0.000 0.206 116 L C 1.671 178.479 176.870 -0.104 0.000 1.074 116 L CA 1.846 56.463 54.840 -0.371 0.000 0.745 116 L CB -0.609 41.146 42.059 -0.507 0.000 0.898 116 L HN -0.016 nan 8.230 nan 0.000 0.433 117 S N -0.296 115.419 115.700 0.024 0.000 2.607 117 S HA 0.112 4.582 4.470 0.000 0.000 0.224 117 S C 1.876 176.514 174.600 0.064 0.000 0.969 117 S CA 0.584 58.846 58.200 0.104 0.000 0.927 117 S CB -0.298 62.997 63.200 0.158 0.000 0.772 117 S HN 0.618 nan 8.310 nan 0.000 0.533 118 A N 1.243 124.095 122.820 0.053 0.000 2.021 118 A HA 0.028 4.348 4.320 0.000 0.000 0.216 118 A C 1.941 179.568 177.584 0.072 0.000 1.163 118 A CA 0.528 52.600 52.037 0.058 0.000 0.676 118 A CB -0.174 18.863 19.000 0.061 0.000 0.818 118 A HN 0.486 nan 8.150 nan 0.000 0.453 119 Q N -0.977 118.878 119.800 0.092 0.000 2.408 119 Q HA 0.223 4.563 4.340 0.000 0.000 0.205 119 Q C 1.481 177.538 176.000 0.095 0.000 0.919 119 Q CA 0.292 56.163 55.803 0.114 0.000 0.932 119 Q CB 0.015 28.864 28.738 0.186 0.000 1.058 119 Q HN 0.668 nan 8.270 nan 0.000 0.517 120 M N -0.428 119.219 119.600 0.079 0.000 2.595 120 M HA 0.068 4.548 4.480 0.000 0.000 0.248 120 M C 1.818 178.143 176.300 0.042 0.000 1.119 120 M CA 0.447 55.787 55.300 0.067 0.000 1.079 120 M CB 0.196 32.840 32.600 0.073 0.000 1.472 120 M HN 0.187 nan 8.290 nan 0.000 0.501 121 A N 0.310 123.154 122.820 0.041 0.000 1.943 121 A HA -0.025 4.295 4.320 0.000 0.000 0.213 121 A C 2.131 179.733 177.584 0.031 0.000 1.181 121 A CA 0.943 52.997 52.037 0.028 0.000 0.653 121 A CB -0.237 18.778 19.000 0.026 0.000 0.833 121 A HN 0.316 nan 8.150 nan 0.000 0.451 122 R N 0.474 120.999 120.500 0.042 0.000 2.148 122 R HA 0.055 4.396 4.340 0.000 0.000 0.223 122 R C 1.850 178.176 176.300 0.043 0.000 1.088 122 R CA 1.282 57.407 56.100 0.043 0.000 0.985 122 R CB -0.450 29.880 30.300 0.051 0.000 0.880 122 R HN 0.505 nan 8.270 nan 0.000 0.451 123 R N -0.476 120.052 120.500 0.047 0.000 2.280 123 R HA -0.002 4.338 4.340 0.000 0.000 0.207 123 R C 1.318 177.637 176.300 0.031 0.000 1.043 123 R CA 0.654 56.781 56.100 0.045 0.000 1.006 123 R CB -0.116 30.216 30.300 0.052 0.000 0.885 123 R HN 0.154 nan 8.270 nan 0.000 0.467 124 L N 0.153 121.391 121.223 0.026 0.000 2.515 124 L HA 0.068 4.408 4.340 0.000 0.000 0.223 124 L C 1.683 178.564 176.870 0.017 0.000 1.079 124 L CA 1.288 56.137 54.840 0.016 0.000 0.857 124 L CB 0.220 42.284 42.059 0.008 0.000 1.050 124 L HN -0.015 nan 8.230 nan 0.000 0.476 125 Q N -0.825 118.988 119.800 0.022 0.000 2.187 125 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 125 Q C 1.871 177.886 176.000 0.025 0.000 0.957 125 Q CA 1.525 57.341 55.803 0.021 0.000 0.857 125 Q CB -0.006 28.745 28.738 0.022 0.000 0.929 125 Q HN 0.538 nan 8.270 nan 0.000 0.453 126 V N -3.064 116.868 119.914 0.030 0.000 3.573 126 V HA 0.064 4.184 4.120 0.000 0.000 0.270 126 V C 1.259 177.373 176.094 0.033 0.000 1.221 126 V CA 1.080 63.401 62.300 0.035 0.000 1.163 126 V CB -0.007 31.842 31.823 0.043 0.000 0.847 126 V HN 0.128 nan 8.190 nan 0.000 0.468 127 T N -0.513 114.057 114.554 0.027 0.000 3.038 127 T HA 0.087 4.437 4.350 0.000 0.000 0.244 127 T C 1.994 176.706 174.700 0.021 0.000 1.016 127 T CA 1.134 63.247 62.100 0.022 0.000 1.098 127 T CB 0.161 69.037 68.868 0.014 0.000 0.954 127 T HN 0.509 nan 8.240 nan 0.000 0.469 128 S N 1.919 117.631 115.700 0.020 0.000 2.406 128 S HA -0.017 4.453 4.470 0.000 0.000 0.228 128 S C 1.736 176.353 174.600 0.028 0.000 1.020 128 S CA 0.818 59.031 58.200 0.020 0.000 0.965 128 S CB -0.162 63.048 63.200 0.016 0.000 0.798 128 S HN 0.539 nan 8.310 nan 0.000 0.488 129 E N 0.445 120.662 120.200 0.029 0.000 2.489 129 E HA 0.043 4.393 4.350 0.000 0.000 0.193 129 E C 1.589 178.213 176.600 0.040 0.000 1.057 129 E CA 0.243 56.663 56.400 0.033 0.000 0.866 129 E CB 0.145 29.861 29.700 0.027 0.000 0.916 129 E HN 0.136 nan 8.360 nan 0.000 0.500 130 K N 0.587 121.010 120.400 0.038 0.000 2.242 130 K HA 0.000 4.321 4.320 0.000 0.000 0.200 130 K C 1.714 178.340 176.600 0.044 0.000 1.050 130 K CA 0.435 56.746 56.287 0.041 0.000 0.981 130 K CB 0.061 32.583 32.500 0.036 0.000 0.795 130 K HN -0.085 nan 8.250 nan 0.000 0.477 131 V N 0.563 120.501 119.914 0.040 0.000 2.343 131 V HA -0.159 3.961 4.120 0.000 0.000 0.247 131 V C 2.247 178.378 176.094 0.062 0.000 1.051 131 V CA 2.119 64.441 62.300 0.037 0.000 1.036 131 V CB -1.081 30.759 31.823 0.029 0.000 0.654 131 V HN 0.531 nan 8.190 nan 0.000 0.451 132 G N 0.038 108.898 108.800 0.100 0.000 2.422 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 132 G C 1.310 176.355 174.900 0.242 0.000 1.146 132 G CA 1.043 46.260 45.100 0.194 0.000 0.769 132 G HN 0.646 nan 8.290 nan 0.000 0.547 133 N N -0.145 118.640 118.700 0.141 0.000 2.494 133 N HA 0.103 4.843 4.740 0.000 0.000 0.182 133 N C 0.787 176.351 175.510 0.090 0.000 1.076 133 N CA -0.101 53.025 53.050 0.127 0.000 0.908 133 N CB 0.042 38.577 38.487 0.079 0.000 0.967 133 N HN 0.244 nan 8.380 nan 0.000 0.449 134 L N 0.136 121.391 121.223 0.053 0.000 3.034 134 L HA 0.412 4.752 4.340 0.000 0.000 0.245 134 L C 0.735 177.568 176.870 -0.062 0.000 1.295 134 L CA -0.208 54.635 54.840 0.004 0.000 1.068 134 L CB 0.299 42.358 42.059 0.001 0.000 1.426 134 L HN 0.083 nan 8.230 nan 0.000 0.531 135 A N -1.711 121.039 122.820 -0.117 0.000 2.574 135 A HA 0.298 4.618 4.320 0.000 0.000 0.170 135 A C 0.942 178.176 177.584 -0.584 0.000 1.617 135 A CA -0.029 51.781 52.037 -0.379 0.000 1.189 135 A CB 0.168 18.843 19.000 -0.541 0.000 1.496 135 A HN 0.277 nan 8.150 nan 0.000 0.505 136 F N -0.320 119.632 119.950 0.003 0.000 2.495 136 F HA 0.434 4.961 4.527 0.000 0.000 0.272 136 F C 0.269 176.071 175.800 0.004 0.000 0.919 136 F CA -0.420 57.582 58.000 0.003 0.000 1.178 136 F CB -0.035 38.967 39.000 0.003 0.000 1.030 136 F HN -0.070 nan 8.300 nan 0.000 0.777 137 L N 2.710 124.054 121.223 0.201 0.000 2.453 137 L HA 0.104 4.444 4.340 0.000 0.000 0.272 137 L C 0.338 177.246 176.870 0.063 0.000 1.182 137 L CA -0.242 54.664 54.840 0.110 0.000 0.858 137 L CB -0.294 41.819 42.059 0.090 0.000 1.120 137 L HN 0.182 nan 8.230 nan 0.000 0.474 138 D N 2.199 122.628 120.400 0.048 0.000 2.414 138 D HA 0.078 4.718 4.640 0.000 0.000 0.259 138 D C 1.166 177.479 176.300 0.023 0.000 1.269 138 D CA -0.531 53.486 54.000 0.029 0.000 1.028 138 D CB 0.293 41.109 40.800 0.025 0.000 1.093 138 D HN 0.141 nan 8.370 nan 0.000 0.545 139 V N -0.175 119.748 119.914 0.015 0.000 2.332 139 V HA -0.256 3.864 4.120 0.000 0.000 0.248 139 V C 2.502 178.605 176.094 0.015 0.000 1.055 139 V CA 2.525 64.833 62.300 0.012 0.000 1.038 139 V CB -1.066 30.762 31.823 0.008 0.000 0.651 139 V HN 0.669 nan 8.190 nan 0.000 0.450 140 T N 0.275 114.838 114.554 0.015 0.000 2.746 140 T HA -0.108 4.243 4.350 0.000 0.000 0.267 140 T C 1.862 176.573 174.700 0.018 0.000 1.039 140 T CA 1.573 63.682 62.100 0.015 0.000 1.142 140 T CB -0.550 68.326 68.868 0.014 0.000 0.866 140 T HN 0.630 nan 8.240 nan 0.000 0.444 141 G N 1.050 109.864 108.800 0.023 0.000 2.408 141 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 141 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 141 G C 1.735 176.652 174.900 0.028 0.000 1.156 141 G CA 0.030 45.147 45.100 0.027 0.000 0.793 141 G HN 0.390 nan 8.290 nan 0.000 0.535 142 R N -0.096 120.422 120.500 0.029 0.000 2.066 142 R HA 0.125 4.465 4.340 0.000 0.000 0.232 142 R C 2.524 178.839 176.300 0.025 0.000 1.131 142 R CA 0.994 57.112 56.100 0.030 0.000 0.955 142 R CB -0.355 29.961 30.300 0.028 0.000 0.851 142 R HN 0.345 nan 8.270 nan 0.000 0.432 143 I N 0.681 121.263 120.570 0.020 0.000 2.315 143 I HA -0.213 3.957 4.170 0.000 0.000 0.248 143 I C 2.594 178.719 176.117 0.014 0.000 1.117 143 I CA 0.979 62.288 61.300 0.016 0.000 1.404 143 I CB -0.452 37.556 38.000 0.012 0.000 1.071 143 I HN 0.191 nan 8.210 nan 0.000 0.419 144 A N 0.481 123.310 122.820 0.016 0.000 1.908 144 A HA -0.233 4.087 4.320 0.000 0.000 0.218 144 A C 2.277 179.869 177.584 0.014 0.000 1.181 144 A CA 1.453 53.499 52.037 0.015 0.000 0.627 144 A CB -0.454 18.556 19.000 0.017 0.000 0.818 144 A HN 0.393 nan 8.150 nan 0.000 0.445 145 Q N -0.608 119.203 119.800 0.018 0.000 2.167 145 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 145 Q C 2.113 178.123 176.000 0.017 0.000 0.970 145 Q CA 1.805 57.619 55.803 0.019 0.000 0.855 145 Q CB -0.916 27.837 28.738 0.024 0.000 0.911 145 Q HN 0.686 nan 8.270 nan 0.000 0.438 146 T N 1.900 116.465 114.554 0.018 0.000 2.821 146 T HA -0.040 4.311 4.350 0.000 0.000 0.267 146 T C 2.072 176.773 174.700 0.001 0.000 1.046 146 T CA 0.652 62.762 62.100 0.017 0.000 1.139 146 T CB -0.150 68.731 68.868 0.021 0.000 0.871 146 T HN 0.172 nan 8.240 nan 0.000 0.454 147 L N 0.512 121.733 121.223 -0.003 0.000 2.046 147 L HA -0.066 4.274 4.340 0.000 0.000 0.208 147 L C 2.382 179.241 176.870 -0.018 0.000 1.077 147 L CA 0.817 55.647 54.840 -0.016 0.000 0.747 147 L CB -0.580 41.471 42.059 -0.013 0.000 0.896 147 L HN 0.239 nan 8.230 nan 0.000 0.432 148 L N -0.294 120.925 121.223 -0.007 0.000 2.156 148 L HA -0.101 4.239 4.340 0.000 0.000 0.208 148 L C 2.232 179.099 176.870 -0.005 0.000 1.095 148 L CA 1.363 56.200 54.840 -0.005 0.000 0.770 148 L CB -1.435 40.626 42.059 0.003 0.000 0.914 148 L HN 0.343 nan 8.230 nan 0.000 0.439 149 N N 0.284 118.984 118.700 0.000 0.000 2.188 149 N HA -0.119 4.622 4.740 0.000 0.000 0.184 149 N C 1.939 177.444 175.510 -0.010 0.000 1.018 149 N CA 0.967 54.020 53.050 0.005 0.000 0.858 149 N CB -0.255 38.243 38.487 0.020 0.000 0.989 149 N HN 0.292 nan 8.380 nan 0.000 0.426 150 L N 0.009 121.215 121.223 -0.028 0.000 2.313 150 L HA 0.101 4.441 4.340 0.000 0.000 0.214 150 L C 2.078 178.914 176.870 -0.057 0.000 1.119 150 L CA 0.465 55.268 54.840 -0.062 0.000 0.809 150 L CB -0.307 41.700 42.059 -0.087 0.000 0.933 150 L HN 0.102 nan 8.230 nan 0.000 0.449 151 A N 0.165 122.961 122.820 -0.040 0.000 2.067 151 A HA -0.104 4.216 4.320 0.000 0.000 0.217 151 A C 2.183 179.753 177.584 -0.023 0.000 1.156 151 A CA 0.927 52.943 52.037 -0.035 0.000 0.683 151 A CB -0.135 18.847 19.000 -0.031 0.000 0.808 151 A HN 0.294 nan 8.150 nan 0.000 0.455 152 K N 0.070 120.461 120.400 -0.016 0.000 2.418 152 K HA 0.039 4.359 4.320 0.000 0.000 0.195 152 K C -0.011 176.585 176.600 -0.007 0.000 1.035 152 K CA 0.110 56.393 56.287 -0.006 0.000 1.003 152 K CB 0.109 32.610 32.500 0.002 0.000 0.793 152 K HN 0.424 nan 8.250 nan 0.000 0.494 153 Q N 1.237 121.026 119.800 -0.019 0.000 2.332 153 Q HA 0.029 4.369 4.340 0.000 0.000 0.263 153 Q C -1.702 174.285 176.000 -0.021 0.000 0.979 153 Q CA -1.428 54.362 55.803 -0.022 0.000 0.885 153 Q CB 0.524 29.233 28.738 -0.048 0.000 1.218 153 Q HN 0.026 nan 8.270 nan 0.000 0.405 154 P HA -0.181 nan 4.420 nan 0.000 0.221 154 P C 0.385 177.673 177.300 -0.019 0.000 1.145 154 P CA 1.241 64.335 63.100 -0.011 0.000 0.795 154 P CB 0.271 31.968 31.700 -0.005 0.000 0.775 155 D N -0.199 120.183 120.400 -0.029 0.000 2.363 155 D HA 0.063 4.703 4.640 0.000 0.000 0.226 155 D C 0.678 176.953 176.300 -0.040 0.000 1.020 155 D CA -0.091 53.887 54.000 -0.036 0.000 0.892 155 D CB -0.744 40.027 40.800 -0.049 0.000 0.900 155 D HN 0.080 nan 8.370 nan 0.000 0.531 156 A N 0.440 123.237 122.820 -0.039 0.000 2.388 156 A HA 0.460 4.780 4.320 0.000 0.000 0.257 156 A C 0.076 177.647 177.584 -0.022 0.000 1.095 156 A CA -0.592 51.422 52.037 -0.038 0.000 0.791 156 A CB 0.263 19.240 19.000 -0.039 0.000 1.029 156 A HN 0.359 nan 8.150 nan 0.000 0.489 157 M N 3.010 122.600 119.600 -0.016 0.000 2.264 157 M HA 0.352 4.832 4.480 0.000 0.000 0.352 157 M C 0.554 176.864 176.300 0.017 0.000 1.173 157 M CA -0.394 54.906 55.300 0.000 0.000 1.075 157 M CB 1.128 33.732 32.600 0.005 0.000 1.621 157 M HN 0.846 nan 8.290 nan 0.000 0.457 158 T N 1.172 115.737 114.554 0.018 0.000 2.888 158 T HA 0.124 4.474 4.350 0.000 0.000 0.301 158 T C -0.427 174.308 174.700 0.060 0.000 1.001 158 T CA -0.188 61.928 62.100 0.027 0.000 1.147 158 T CB 0.174 69.046 68.868 0.007 0.000 0.931 158 T HN 0.747 nan 8.240 nan 0.000 0.541 159 H N 4.139 123.184 119.070 -0.041 0.000 2.600 159 H HA 0.292 4.848 4.556 0.000 0.000 0.357 159 H C -1.901 173.408 175.328 -0.031 0.000 1.106 159 H CA -2.345 53.675 56.048 -0.046 0.000 1.193 159 H CB 2.645 32.357 29.762 -0.083 0.000 1.594 159 H HN 0.421 nan 8.280 nan 0.000 0.526 160 P HA -0.144 nan 4.420 nan 0.000 0.217 160 P C 0.302 177.577 177.300 -0.042 0.000 1.148 160 P CA 1.198 64.166 63.100 -0.220 0.000 0.828 160 P CB 0.672 32.196 31.700 -0.294 0.000 0.783 161 D N -1.408 119.064 120.400 0.121 0.000 2.324 161 D HA 0.144 4.784 4.640 0.000 0.000 0.212 161 D C 1.683 178.106 176.300 0.205 0.000 0.984 161 D CA 1.387 55.557 54.000 0.284 0.000 0.885 161 D CB 0.273 41.360 40.800 0.478 0.000 0.996 161 D HN 0.261 nan 8.370 nan 0.000 0.505 162 G N -0.868 108.056 108.800 0.206 0.000 3.331 162 G HA2 0.343 4.303 3.960 0.000 0.000 0.153 162 G HA3 0.343 4.303 3.960 0.000 0.000 0.153 162 G C -1.158 173.752 174.900 0.017 0.000 1.216 162 G CA -0.357 44.758 45.100 0.026 0.000 1.426 162 G HN -0.100 nan 8.290 nan 0.000 0.705 163 M N 1.000 120.537 119.600 -0.105 0.000 2.457 163 M HA 0.527 5.007 4.480 0.000 0.000 0.300 163 M C -1.139 175.054 176.300 -0.178 0.000 1.141 163 M CA -0.587 54.665 55.300 -0.080 0.000 0.901 163 M CB 1.644 34.204 32.600 -0.066 0.000 1.687 163 M HN 0.576 nan 8.290 nan 0.000 0.449 164 Q N 4.203 123.940 119.800 -0.105 0.000 2.368 164 Q HA 0.726 5.066 4.340 0.000 0.000 0.263 164 Q C -1.373 174.578 176.000 -0.082 0.000 1.009 164 Q CA -0.396 55.327 55.803 -0.132 0.000 0.818 164 Q CB 1.408 30.110 28.738 -0.060 0.000 1.239 164 Q HN 0.828 nan 8.270 nan 0.000 0.464 165 I N -0.144 120.370 120.570 -0.093 0.000 2.957 165 I HA 0.626 4.796 4.170 0.000 0.000 0.310 165 I C -1.212 174.865 176.117 -0.067 0.000 1.063 165 I CA -1.228 60.025 61.300 -0.079 0.000 1.033 165 I CB 2.286 40.232 38.000 -0.090 0.000 1.230 165 I HN 0.372 nan 8.210 nan 0.000 0.447 166 K N 4.783 125.143 120.400 -0.066 0.000 2.572 166 K HA 0.630 4.950 4.320 0.000 0.000 0.244 166 K C -1.330 175.236 176.600 -0.057 0.000 0.965 166 K CA -0.344 55.914 56.287 -0.048 0.000 0.943 166 K CB 2.122 34.601 32.500 -0.035 0.000 1.154 166 K HN 0.626 nan 8.250 nan 0.000 0.447 167 I N 1.546 122.089 120.570 -0.045 0.000 2.656 167 I HA 0.264 4.434 4.170 0.000 0.000 0.292 167 I C 0.068 176.178 176.117 -0.011 0.000 1.144 167 I CA -0.438 60.840 61.300 -0.036 0.000 1.038 167 I CB 2.180 40.146 38.000 -0.057 0.000 1.244 167 I HN 0.634 nan 8.210 nan 0.000 0.420 168 T N 2.921 117.479 114.554 0.006 0.000 2.726 168 T HA 0.302 4.652 4.350 0.000 0.000 0.294 168 T C 0.915 175.621 174.700 0.010 0.000 1.013 168 T CA -0.276 61.830 62.100 0.009 0.000 0.996 168 T CB 0.786 69.664 68.868 0.016 0.000 1.016 168 T HN 0.727 nan 8.240 nan 0.000 0.529 169 R N -0.149 120.355 120.500 0.006 0.000 2.313 169 R HA 0.074 4.414 4.340 0.000 0.000 0.199 169 R C 2.524 178.830 176.300 0.010 0.000 0.958 169 R CA 0.446 56.549 56.100 0.005 0.000 1.047 169 R CB -0.002 30.297 30.300 -0.000 0.000 0.955 169 R HN 0.697 nan 8.270 nan 0.000 0.481 170 Q N 0.192 120.001 119.800 0.015 0.000 2.200 170 Q HA -0.046 4.294 4.340 0.000 0.000 0.197 170 Q C 1.462 177.480 176.000 0.030 0.000 0.953 170 Q CA 0.770 56.583 55.803 0.016 0.000 0.851 170 Q CB 0.319 29.064 28.738 0.012 0.000 0.938 170 Q HN 0.346 nan 8.270 nan 0.000 0.488 171 E N 0.867 121.097 120.200 0.049 0.000 2.160 171 E HA -0.190 4.160 4.350 0.000 0.000 0.195 171 E C 1.936 178.587 176.600 0.085 0.000 0.991 171 E CA 0.908 57.362 56.400 0.090 0.000 0.810 171 E CB -0.105 29.684 29.700 0.148 0.000 0.742 171 E HN 0.365 nan 8.360 nan 0.000 0.466 172 I N 0.741 121.344 120.570 0.054 0.000 2.179 172 I HA -0.173 3.997 4.170 0.000 0.000 0.242 172 I C 2.546 178.684 176.117 0.035 0.000 1.088 172 I CA 1.252 62.577 61.300 0.042 0.000 1.357 172 I CB -0.537 37.475 38.000 0.021 0.000 1.051 172 I HN 0.150 nan 8.210 nan 0.000 0.409 173 G N -0.112 108.704 108.800 0.025 0.000 2.509 173 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 173 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 173 G C 1.506 176.416 174.900 0.017 0.000 1.124 173 G CA 0.152 45.263 45.100 0.017 0.000 0.776 173 G HN 0.441 nan 8.290 nan 0.000 0.547 174 Q N -0.608 119.208 119.800 0.025 0.000 2.432 174 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 174 Q C 1.947 177.960 176.000 0.023 0.000 0.945 174 Q CA 0.146 55.960 55.803 0.018 0.000 0.924 174 Q CB 0.209 28.956 28.738 0.014 0.000 1.016 174 Q HN 0.405 nan 8.270 nan 0.000 0.503 175 I N -0.400 120.195 120.570 0.041 0.000 3.039 175 I HA -0.084 4.086 4.170 0.000 0.000 0.270 175 I C 2.114 178.252 176.117 0.035 0.000 1.150 175 I CA 0.759 62.088 61.300 0.049 0.000 1.448 175 I CB -0.559 37.491 38.000 0.084 0.000 1.197 175 I HN 0.045 nan 8.210 nan 0.000 0.450 176 V N -0.604 119.327 119.914 0.029 0.000 3.406 176 V HA 0.450 4.570 4.120 0.000 0.000 0.263 176 V C 1.094 177.195 176.094 0.012 0.000 1.172 176 V CA 0.310 62.624 62.300 0.022 0.000 1.140 176 V CB -0.964 30.871 31.823 0.021 0.000 0.784 176 V HN 0.502 nan 8.190 nan 0.000 0.467 177 G N 0.762 109.568 108.800 0.009 0.000 2.540 177 G HA2 -0.117 3.843 3.960 0.000 0.000 0.260 177 G HA3 -0.117 3.843 3.960 0.000 0.000 0.260 177 G C -0.182 174.716 174.900 -0.003 0.000 0.993 177 G CA 0.355 45.455 45.100 -0.000 0.000 1.327 177 G HN 2.071 nan 8.290 nan 0.000 0.485 178 C N -0.748 118.551 119.300 -0.001 0.000 3.253 178 C HA 0.934 5.394 4.460 0.000 0.000 0.362 178 C C 0.742 175.730 174.990 -0.003 0.000 1.487 178 C CA 0.041 59.057 59.018 -0.003 0.000 1.179 178 C CB 1.238 28.977 27.740 -0.001 0.000 1.660 178 C HN 2.129 nan 8.230 nan 0.000 0.438 179 S N 0.409 116.107 115.700 -0.003 0.000 2.632 179 S HA 0.443 4.913 4.470 0.000 0.000 0.267 179 S C 0.969 175.568 174.600 -0.002 0.000 1.276 179 S CA -0.011 58.187 58.200 -0.004 0.000 0.998 179 S CB 0.680 63.877 63.200 -0.005 0.000 0.953 179 S HN 1.182 nan 8.310 nan 0.000 0.547 180 R N 0.125 120.624 120.500 -0.002 0.000 2.193 180 R HA 0.092 4.432 4.340 0.000 0.000 0.213 180 R C 1.044 177.342 176.300 -0.002 0.000 1.055 180 R CA 0.920 57.019 56.100 -0.001 0.000 0.995 180 R CB -0.470 29.829 30.300 -0.002 0.000 0.893 180 R HN 0.607 nan 8.270 nan 0.000 0.459 181 E N 1.097 121.295 120.200 -0.003 0.000 2.072 181 E HA -0.056 4.294 4.350 0.000 0.000 0.190 181 E C 1.827 178.425 176.600 -0.004 0.000 0.982 181 E CA 1.933 58.331 56.400 -0.004 0.000 0.803 181 E CB -0.269 29.428 29.700 -0.004 0.000 0.755 181 E HN 0.273 nan 8.360 nan 0.000 0.453 182 T N 0.392 114.944 114.554 -0.003 0.000 2.788 182 T HA -0.116 4.234 4.350 0.000 0.000 0.268 182 T C 1.998 176.697 174.700 -0.002 0.000 1.044 182 T CA 1.154 63.252 62.100 -0.002 0.000 1.139 182 T CB -0.286 68.581 68.868 -0.002 0.000 0.867 182 T HN -0.034 nan 8.240 nan 0.000 0.454 183 V N 1.530 121.443 119.914 -0.001 0.000 2.287 183 V HA -0.129 3.991 4.120 0.000 0.000 0.248 183 V C 2.886 178.978 176.094 -0.004 0.000 1.053 183 V CA 2.036 64.335 62.300 -0.001 0.000 1.027 183 V CB -1.371 30.453 31.823 0.002 0.000 0.646 183 V HN 0.593 nan 8.190 nan 0.000 0.447 184 G N -0.401 108.396 108.800 -0.005 0.000 2.422 184 G HA2 -0.205 3.756 3.960 0.000 0.000 0.218 184 G HA3 -0.205 3.756 3.960 0.000 0.000 0.218 184 G C 1.749 176.644 174.900 -0.009 0.000 1.140 184 G CA 0.595 45.690 45.100 -0.008 0.000 0.775 184 G HN 0.452 nan 8.290 nan 0.000 0.545 185 R N -0.420 120.076 120.500 -0.007 0.000 2.062 185 R HA 0.023 4.363 4.340 0.000 0.000 0.231 185 R C 2.454 178.750 176.300 -0.007 0.000 1.136 185 R CA 1.115 57.211 56.100 -0.007 0.000 0.948 185 R CB -0.431 29.866 30.300 -0.005 0.000 0.845 185 R HN 0.296 nan 8.270 nan 0.000 0.430 186 I N 0.754 121.321 120.570 -0.005 0.000 2.315 186 I HA -0.216 3.954 4.170 0.000 0.000 0.248 186 I C 2.204 178.318 176.117 -0.005 0.000 1.117 186 I CA 0.836 62.134 61.300 -0.003 0.000 1.404 186 I CB -0.397 37.603 38.000 -0.000 0.000 1.071 186 I HN 0.103 nan 8.210 nan 0.000 0.419 187 L N 0.698 121.916 121.223 -0.008 0.000 2.042 187 L HA -0.230 4.110 4.340 0.000 0.000 0.210 187 L C 2.289 179.148 176.870 -0.018 0.000 1.076 187 L CA 1.962 56.795 54.840 -0.012 0.000 0.749 187 L CB -0.656 41.393 42.059 -0.016 0.000 0.893 187 L HN 0.171 nan 8.230 nan 0.000 0.432 188 K N -1.281 119.107 120.400 -0.020 0.000 2.296 188 K HA -0.104 4.216 4.320 0.000 0.000 0.200 188 K C 2.034 178.623 176.600 -0.019 0.000 1.048 188 K CA 1.301 57.573 56.287 -0.024 0.000 0.966 188 K CB -0.171 32.315 32.500 -0.023 0.000 0.754 188 K HN 0.411 nan 8.250 nan 0.000 0.466 189 M N 0.857 120.449 119.600 -0.013 0.000 2.200 189 M HA -0.089 4.391 4.480 0.000 0.000 0.265 189 M C 1.554 177.849 176.300 -0.009 0.000 1.066 189 M CA 1.473 56.767 55.300 -0.010 0.000 1.127 189 M CB 0.139 32.736 32.600 -0.006 0.000 1.379 189 M HN 0.084 nan 8.290 nan 0.000 0.420 190 L N -0.259 120.961 121.223 -0.006 0.000 2.376 190 L HA -0.095 4.245 4.340 0.000 0.000 0.219 190 L C 1.893 178.760 176.870 -0.004 0.000 1.133 190 L CA 0.697 55.537 54.840 -0.001 0.000 0.816 190 L CB -0.564 41.500 42.059 0.008 0.000 0.933 190 L HN 0.366 nan 8.230 nan 0.000 0.449 191 E N 0.137 120.330 120.200 -0.012 0.000 2.152 191 E HA -0.166 4.184 4.350 0.000 0.000 0.192 191 E C 1.317 177.902 176.600 -0.024 0.000 0.983 191 E CA 0.921 57.309 56.400 -0.020 0.000 0.818 191 E CB 0.064 29.743 29.700 -0.036 0.000 0.758 191 E HN 0.448 nan 8.360 nan 0.000 0.467 192 D N 0.838 121.226 120.400 -0.020 0.000 2.224 192 D HA -0.094 4.546 4.640 0.000 0.000 0.205 192 D C 1.342 177.629 176.300 -0.022 0.000 0.965 192 D CA 0.858 54.846 54.000 -0.020 0.000 0.852 192 D CB -0.029 40.761 40.800 -0.015 0.000 0.947 192 D HN 0.193 nan 8.370 nan 0.000 0.494 193 Q N 0.228 120.015 119.800 -0.021 0.000 2.403 193 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 193 Q C -0.243 175.735 176.000 -0.037 0.000 0.932 193 Q CA -0.226 55.564 55.803 -0.023 0.000 0.945 193 Q CB 0.062 28.791 28.738 -0.014 0.000 1.045 193 Q HN 0.046 nan 8.270 nan 0.000 0.511 194 N N 0.471 119.143 118.700 -0.048 0.000 2.681 194 N HA -0.193 4.547 4.740 0.000 0.000 0.259 194 N C -0.469 174.978 175.510 -0.104 0.000 1.066 194 N CA 0.443 53.439 53.050 -0.090 0.000 0.717 194 N CB -1.056 37.369 38.487 -0.105 0.000 0.885 194 N HN 0.368 nan 8.380 nan 0.000 0.547 195 L N -0.276 120.922 121.223 -0.043 0.000 2.694 195 L HA 0.406 4.746 4.340 0.000 0.000 0.228 195 L C 1.409 178.381 176.870 0.170 0.000 1.048 195 L CA 0.349 55.200 54.840 0.018 0.000 0.887 195 L CB 0.058 42.135 42.059 0.030 0.000 1.265 195 L HN 0.438 nan 8.230 nan 0.000 0.492 196 I N -5.055 115.617 120.570 0.171 0.000 3.567 196 I HA 0.701 4.871 4.170 0.000 0.000 0.302 196 I C -0.677 175.579 176.117 0.232 0.000 1.158 196 I CA -0.727 60.738 61.300 0.276 0.000 1.027 196 I CB 2.102 40.164 38.000 0.104 0.000 1.363 196 I HN -0.197 nan 8.210 nan 0.000 0.480 197 S N 0.164 115.946 115.700 0.138 0.000 2.537 197 S HA 0.879 5.349 4.470 0.000 0.000 0.270 197 S C -1.574 173.002 174.600 -0.040 0.000 1.142 197 S CA -0.020 58.218 58.200 0.063 0.000 0.870 197 S CB 1.869 65.181 63.200 0.187 0.000 1.112 197 S HN 1.302 nan 8.310 nan 0.000 0.466 198 A N 2.944 125.649 122.820 -0.192 0.000 2.517 198 A HA 0.715 5.035 4.320 0.000 0.000 0.297 198 A C -1.251 176.083 177.584 -0.416 0.000 1.050 198 A CA -0.552 51.378 52.037 -0.178 0.000 0.694 198 A CB 1.093 20.029 19.000 -0.108 0.000 1.277 198 A HN 0.905 nan 8.150 nan 0.000 0.400 199 H N 1.683 120.752 119.070 -0.002 0.000 2.790 199 H HA 0.407 4.963 4.556 0.000 0.000 0.232 199 H C 1.066 176.393 175.328 -0.002 0.000 1.313 199 H CA 0.598 56.647 56.048 0.001 0.000 1.011 199 H CB 0.909 30.674 29.762 0.004 0.000 2.105 199 H HN 1.569 nan 8.280 nan 0.000 0.580 200 G N 1.420 110.251 108.800 0.052 0.000 3.178 200 G HA2 -0.279 3.681 3.960 0.000 0.000 0.200 200 G HA3 -0.279 3.681 3.960 0.000 0.000 0.200 200 G C 0.867 175.779 174.900 0.020 0.000 1.831 200 G CA 0.325 45.446 45.100 0.035 0.000 1.470 200 G HN 0.322 nan 8.290 nan 0.000 0.591 201 K N -0.204 120.212 120.400 0.026 0.000 2.493 201 K HA 0.272 4.592 4.320 0.000 0.000 0.201 201 K C 0.193 176.796 176.600 0.005 0.000 1.355 201 K CA 0.923 57.216 56.287 0.010 0.000 0.953 201 K CB 0.608 33.112 32.500 0.007 0.000 1.316 201 K HN 0.322 nan 8.250 nan 0.000 0.522 202 T N 2.654 117.220 114.554 0.020 0.000 2.769 202 T HA 0.249 4.599 4.350 0.000 0.000 0.293 202 T C -0.056 174.649 174.700 0.009 0.000 0.931 202 T CA 0.222 62.329 62.100 0.011 0.000 1.139 202 T CB 0.202 69.085 68.868 0.025 0.000 0.881 202 T HN 0.130 nan 8.240 nan 0.000 0.532 203 I N 4.057 124.607 120.570 -0.032 0.000 2.359 203 I HA 0.276 4.446 4.170 0.000 0.000 0.284 203 I C -0.253 175.799 176.117 -0.109 0.000 1.018 203 I CA -0.913 60.357 61.300 -0.051 0.000 1.173 203 I CB 1.482 39.453 38.000 -0.048 0.000 1.326 203 I HN 0.264 nan 8.210 nan 0.000 0.462 204 V N 7.392 127.217 119.914 -0.148 0.000 2.334 204 V HA 0.188 4.308 4.120 0.000 0.000 0.267 204 V C 0.446 176.300 176.094 -0.400 0.000 1.040 204 V CA -0.619 61.475 62.300 -0.343 0.000 0.866 204 V CB 1.230 32.760 31.823 -0.488 0.000 1.019 204 V HN 0.535 nan 8.190 nan 0.000 0.468 205 V N 3.404 123.103 119.914 -0.360 0.000 2.904 205 V HA 0.651 4.771 4.120 0.000 0.000 0.305 205 V C -0.753 175.083 176.094 -0.429 0.000 1.067 205 V CA -0.572 61.580 62.300 -0.246 0.000 1.044 205 V CB 1.043 32.801 31.823 -0.108 0.000 1.050 205 V HN 0.600 nan 8.190 nan 0.000 0.475 206 Y N 0.591 120.875 120.300 -0.026 0.000 2.562 206 Y HA 0.770 5.320 4.550 0.000 0.000 0.343 206 Y C 1.222 177.124 175.900 0.003 0.000 1.025 206 Y CA 0.176 58.273 58.100 -0.004 0.000 1.082 206 Y CB 2.190 40.652 38.460 0.004 0.000 1.264 206 Y HN 1.068 nan 8.280 nan 0.000 0.478 207 G N 0.056 108.962 108.800 0.177 0.000 2.234 207 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 207 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 207 G C 0.136 175.072 174.900 0.060 0.000 0.997 207 G CA 0.044 45.204 45.100 0.100 0.000 0.623 207 G HN 0.645 nan 8.290 nan 0.000 0.514 208 T N 1.815 116.393 114.554 0.041 0.000 2.926 208 T HA 0.555 4.905 4.350 0.000 0.000 0.307 208 T C 0.831 175.546 174.700 0.026 0.000 1.059 208 T CA 0.684 62.795 62.100 0.019 0.000 1.122 208 T CB 0.790 69.654 68.868 -0.008 0.000 0.972 208 T HN 0.858 nan 8.240 nan 0.000 0.545 209 R N 0.000 120.512 120.500 0.020 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.112 56.100 0.021 0.000 0.921 209 R CB 0.000 30.313 30.300 0.021 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535