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 2gyc_1_G DATA FIRST_RESID 2 DATA SEQUENCE KKVQAYVKLQ VAAGMANPSP PVGPALGQQG VNIMEFCKAF NAKTDSIEKG DATA SEQUENCE LPIPVVITVY ADRSFTFVTK TPPAAVLLKK AAGIKSGSGK PNKDKVGKIS DATA SEQUENCE RAQLQEIAQT KAADMTGADI EAMTRSIEGT ARSMGLVVE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.095 0.000 0.988 2 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 3 K N 1.848 122.198 120.400 -0.084 0.000 2.323 3 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 3 K C 0.907 177.459 176.600 -0.079 0.000 1.043 3 K CA 0.994 57.241 56.287 -0.067 0.000 0.997 3 K CB 0.855 33.329 32.500 -0.042 0.000 0.807 3 K HN 0.278 nan 8.250 nan 0.000 0.497 4 V N 1.060 120.901 119.914 -0.123 0.000 2.397 4 V HA 0.271 4.391 4.120 -0.000 0.000 0.262 4 V C -0.432 175.532 176.094 -0.218 0.000 1.047 4 V CA -0.377 61.839 62.300 -0.140 0.000 1.003 4 V CB -0.083 31.647 31.823 -0.155 0.000 1.037 4 V HN 0.097 nan 8.190 nan 0.000 0.480 5 Q N 3.516 123.270 119.800 -0.077 0.000 2.377 5 Q HA 0.841 5.181 4.340 -0.000 0.000 0.279 5 Q C -0.640 175.430 176.000 0.117 0.000 1.049 5 Q CA -0.489 55.301 55.803 -0.022 0.000 0.825 5 Q CB 2.705 31.419 28.738 -0.040 0.000 1.401 5 Q HN 1.023 nan 8.270 nan 0.000 0.404 6 A N 1.377 124.313 122.820 0.193 0.000 2.483 6 A HA 0.953 5.273 4.320 -0.000 0.000 0.286 6 A C -2.002 175.816 177.584 0.390 0.000 1.207 6 A CA -0.593 51.607 52.037 0.271 0.000 0.764 6 A CB 1.414 20.503 19.000 0.148 0.000 1.341 6 A HN 0.722 nan 8.150 nan 0.000 0.428 7 Y N -3.075 117.240 120.300 0.024 0.000 2.314 7 Y HA 0.661 5.211 4.550 -0.000 0.000 0.317 7 Y C -1.266 174.640 175.900 0.011 0.000 1.234 7 Y CA -1.410 56.701 58.100 0.020 0.000 1.111 7 Y CB 0.661 39.132 38.460 0.017 0.000 1.283 7 Y HN 1.436 nan 8.280 nan 0.000 0.418 8 V N 3.155 123.070 119.914 0.002 0.000 2.946 8 V HA 0.727 4.847 4.120 -0.000 0.000 0.258 8 V C -2.129 173.958 176.094 -0.012 0.000 1.726 8 V CA -0.541 61.723 62.300 -0.059 0.000 0.940 8 V CB 2.110 33.848 31.823 -0.141 0.000 1.309 8 V HN 1.099 nan 8.190 nan 0.000 0.458 9 K N 4.335 124.735 120.400 -0.001 0.000 2.610 9 K HA 0.751 5.071 4.320 -0.000 0.000 0.267 9 K C -2.268 174.339 176.600 0.013 0.000 0.943 9 K CA -0.288 56.006 56.287 0.012 0.000 0.862 9 K CB 1.755 34.286 32.500 0.051 0.000 1.376 9 K HN 0.865 nan 8.250 nan 0.000 0.412 10 L N 1.491 122.717 121.223 0.004 0.000 2.293 10 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 10 L C -0.727 176.150 176.870 0.012 0.000 1.029 10 L CA -0.188 54.656 54.840 0.005 0.000 0.897 10 L CB 1.530 43.584 42.059 -0.008 0.000 1.497 10 L HN 0.752 nan 8.230 nan 0.000 0.495 11 Q N 0.388 120.197 119.800 0.015 0.000 2.392 11 Q HA 0.495 4.835 4.340 -0.000 0.000 0.262 11 Q C -1.057 174.950 176.000 0.012 0.000 1.003 11 Q CA 0.240 56.058 55.803 0.026 0.000 0.888 11 Q CB 0.867 29.624 28.738 0.032 0.000 1.260 11 Q HN 0.439 nan 8.270 nan 0.000 0.435 12 V N -1.653 118.275 119.914 0.023 0.000 2.733 12 V HA 0.872 4.992 4.120 -0.000 0.000 0.306 12 V C -0.541 175.641 176.094 0.146 0.000 1.084 12 V CA -1.441 60.861 62.300 0.003 0.000 0.905 12 V CB 1.657 33.346 31.823 -0.224 0.000 1.010 12 V HN 0.841 nan 8.190 nan 0.000 0.424 13 A N 3.578 126.490 122.820 0.154 0.000 2.524 13 A HA 0.664 4.984 4.320 -0.000 0.000 0.250 13 A C 1.032 178.820 177.584 0.340 0.000 1.078 13 A CA 0.349 52.499 52.037 0.188 0.000 0.761 13 A CB 0.011 19.082 19.000 0.120 0.000 1.012 13 A HN 2.359 nan 8.150 nan 0.000 0.500 14 A N 2.697 125.659 122.820 0.237 0.000 2.526 14 A HA 0.464 4.784 4.320 -0.000 0.000 0.287 14 A C 1.516 179.063 177.584 -0.061 0.000 1.232 14 A CA 0.840 52.902 52.037 0.041 0.000 0.900 14 A CB -1.173 17.792 19.000 -0.059 0.000 1.077 14 A HN 2.554 nan 8.150 nan 0.000 0.535 15 G N 1.582 110.340 108.800 -0.070 0.000 2.705 15 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.193 15 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.193 15 G C 0.171 175.153 174.900 0.136 0.000 1.015 15 G CA -0.024 45.057 45.100 -0.031 0.000 0.743 15 G HN 0.590 nan 8.290 nan 0.000 0.476 16 M N 0.880 120.633 119.600 0.256 0.000 2.367 16 M HA 0.710 5.190 4.480 -0.000 0.000 0.339 16 M C 0.797 177.247 176.300 0.251 0.000 1.177 16 M CA 0.392 55.813 55.300 0.202 0.000 1.068 16 M CB 1.953 34.632 32.600 0.131 0.000 1.602 16 M HN 0.604 nan 8.290 nan 0.000 0.457 17 A N 1.686 124.599 122.820 0.155 0.000 1.868 17 A HA 0.236 4.556 4.320 -0.000 0.000 0.132 17 A C -0.034 177.590 177.584 0.067 0.000 1.440 17 A CA -0.257 51.851 52.037 0.119 0.000 2.235 17 A CB -0.075 19.046 19.000 0.202 0.000 2.253 17 A HN 0.676 nan 8.150 nan 0.000 1.206 18 N N 1.167 119.909 118.700 0.070 0.000 2.381 18 N HA 0.515 5.255 4.740 -0.000 0.000 0.254 18 N C -1.788 173.739 175.510 0.029 0.000 1.264 18 N CA -0.813 52.259 53.050 0.037 0.000 0.942 18 N CB 0.596 39.106 38.487 0.038 0.000 1.190 18 N HN 0.453 nan 8.380 nan 0.000 0.495 19 P HA 0.085 nan 4.420 nan 0.000 0.323 19 P C 0.284 177.578 177.300 -0.010 0.000 1.319 19 P CA -0.047 63.055 63.100 0.003 0.000 0.741 19 P CB 0.003 31.703 31.700 0.001 0.000 1.545 20 S N 0.038 115.726 115.700 -0.020 0.000 2.354 20 S HA -0.022 4.448 4.470 -0.000 0.000 0.219 20 S C -1.426 173.154 174.600 -0.034 0.000 1.035 20 S CA 0.605 58.784 58.200 -0.035 0.000 1.037 20 S CB -2.661 60.517 63.200 -0.036 0.000 0.956 20 S HN 0.487 nan 8.310 nan 0.000 0.428 21 P HA 0.257 nan 4.420 nan 0.000 0.282 21 P C -2.006 175.285 177.300 -0.016 0.000 1.262 21 P CA -1.354 61.732 63.100 -0.023 0.000 0.773 21 P CB 1.517 33.206 31.700 -0.018 0.000 0.879 22 P HA -0.013 nan 4.420 nan 0.000 0.216 22 P C 0.515 177.787 177.300 -0.046 0.000 1.154 22 P CA 0.596 63.679 63.100 -0.030 0.000 0.857 22 P CB 0.177 31.863 31.700 -0.024 0.000 0.787 23 V N 1.507 121.392 119.914 -0.050 0.000 2.304 23 V HA 0.218 4.338 4.120 -0.000 0.000 0.239 23 V C 1.490 177.528 176.094 -0.093 0.000 1.201 23 V CA 1.104 63.356 62.300 -0.080 0.000 1.254 23 V CB -0.660 31.119 31.823 -0.074 0.000 1.335 23 V HN 0.354 nan 8.190 nan 0.000 0.491 24 G N 4.710 113.451 108.800 -0.097 0.000 2.508 24 G HA2 0.214 4.174 3.960 -0.000 0.000 0.167 24 G HA3 0.214 4.174 3.960 -0.000 0.000 0.167 24 G C -0.883 173.951 174.900 -0.111 0.000 1.534 24 G CA 0.443 45.485 45.100 -0.096 0.000 0.707 24 G HN 0.499 nan 8.290 nan 0.000 0.717 25 P HA 0.157 nan 4.420 nan 0.000 0.221 25 P C 0.788 178.025 177.300 -0.105 0.000 1.150 25 P CA 1.238 64.285 63.100 -0.089 0.000 0.800 25 P CB 0.061 31.722 31.700 -0.066 0.000 0.787 26 A N 0.609 123.364 122.820 -0.109 0.000 2.409 26 A HA 0.306 4.626 4.320 -0.000 0.000 0.262 26 A C 0.578 178.061 177.584 -0.169 0.000 1.113 26 A CA -0.265 51.702 52.037 -0.118 0.000 0.790 26 A CB -0.653 18.287 19.000 -0.101 0.000 1.046 26 A HN 0.101 nan 8.150 nan 0.000 0.496 27 L N 1.173 122.294 121.223 -0.169 0.000 4.179 27 L HA -0.253 4.087 4.340 -0.000 0.000 0.418 27 L C 1.356 178.051 176.870 -0.292 0.000 1.168 27 L CA 1.619 56.322 54.840 -0.228 0.000 0.972 27 L CB -1.743 40.146 42.059 -0.283 0.000 2.005 27 L HN 0.988 nan 8.230 nan 0.000 0.935 28 G N -2.494 106.171 108.800 -0.225 0.000 2.815 28 G HA2 0.145 4.105 3.960 -0.000 0.000 0.215 28 G HA3 0.145 4.105 3.960 -0.000 0.000 0.215 28 G C 0.938 175.732 174.900 -0.176 0.000 1.054 28 G CA 0.023 44.990 45.100 -0.222 0.000 0.832 28 G HN 0.314 nan 8.290 nan 0.000 0.557 29 Q N 0.111 119.823 119.800 -0.147 0.000 2.179 29 Q HA 0.219 4.558 4.340 -0.000 0.000 0.213 29 Q C 1.296 177.228 176.000 -0.114 0.000 0.833 29 Q CA 0.041 55.773 55.803 -0.118 0.000 0.990 29 Q CB 1.145 29.832 28.738 -0.085 0.000 1.132 29 Q HN 0.535 nan 8.270 nan 0.000 0.493 30 Q N -0.936 118.782 119.800 -0.137 0.000 2.319 30 Q HA 0.226 4.566 4.340 -0.000 0.000 0.202 30 Q C 0.839 176.723 176.000 -0.194 0.000 0.896 30 Q CA 0.602 56.351 55.803 -0.091 0.000 0.942 30 Q CB 1.058 29.763 28.738 -0.055 0.000 1.083 30 Q HN 0.445 nan 8.270 nan 0.000 0.510 31 G N 0.411 108.965 108.800 -0.411 0.000 3.134 31 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.195 31 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.195 31 G C -0.298 174.212 174.900 -0.650 0.000 1.054 31 G CA -0.108 44.399 45.100 -0.989 0.000 0.828 31 G HN 0.197 nan 8.290 nan 0.000 0.462 32 V N 2.030 121.722 119.914 -0.369 0.000 2.539 32 V HA 0.663 4.783 4.120 -0.000 0.000 0.292 32 V C 0.316 176.252 176.094 -0.262 0.000 1.045 32 V CA -0.355 61.809 62.300 -0.226 0.000 0.945 32 V CB 1.379 33.089 31.823 -0.188 0.000 0.993 32 V HN 0.485 nan 8.190 nan 0.000 0.464 33 N N 4.265 122.849 118.700 -0.193 0.000 2.495 33 N HA 0.252 4.992 4.740 -0.000 0.000 0.280 33 N C 0.555 175.919 175.510 -0.243 0.000 1.168 33 N CA -0.898 52.045 53.050 -0.177 0.000 0.978 33 N CB 1.197 39.636 38.487 -0.080 0.000 1.191 33 N HN 0.704 nan 8.380 nan 0.000 0.497 34 I N 2.955 123.405 120.570 -0.199 0.000 3.419 34 I HA -0.108 4.062 4.170 -0.000 0.000 0.286 34 I C 1.970 178.054 176.117 -0.054 0.000 1.268 34 I CA 0.409 61.599 61.300 -0.185 0.000 1.414 34 I CB -0.598 37.310 38.000 -0.153 0.000 1.074 34 I HN 0.765 nan 8.210 nan 0.000 0.457 35 M N 0.821 120.403 119.600 -0.031 0.000 2.399 35 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 35 M C 1.373 177.714 176.300 0.069 0.000 1.067 35 M CA 1.979 57.293 55.300 0.022 0.000 1.084 35 M CB -0.632 31.985 32.600 0.029 0.000 1.252 35 M HN 0.086 nan 8.290 nan 0.000 0.454 36 E N -1.202 119.059 120.200 0.102 0.000 4.337 36 E HA 0.024 4.374 4.350 -0.000 0.000 0.516 36 E C 0.897 177.615 176.600 0.198 0.000 0.822 36 E CA 0.413 56.922 56.400 0.183 0.000 3.237 36 E CB -0.425 29.457 29.700 0.302 0.000 2.124 36 E HN 0.474 nan 8.360 nan 0.000 0.580 37 F N -0.825 119.109 119.950 -0.026 0.000 2.612 37 F HA -0.417 4.109 4.527 -0.000 0.000 0.593 37 F C 1.712 177.618 175.800 0.178 0.000 0.503 37 F CA 1.721 59.608 58.000 -0.189 0.000 0.825 37 F CB -1.537 37.018 39.000 -0.741 0.000 1.657 37 F HN 0.431 nan 8.300 nan 0.000 0.258 38 C N 0.889 120.394 119.300 0.341 0.000 2.508 38 C HA -0.036 4.424 4.460 -0.000 0.000 0.280 38 C C 2.624 177.719 174.990 0.176 0.000 1.262 38 C CA 1.839 61.032 59.018 0.291 0.000 1.706 38 C CB -1.006 26.865 27.740 0.217 0.000 2.078 38 C HN 0.569 nan 8.230 nan 0.000 0.480 39 K N 1.221 121.695 120.400 0.122 0.000 2.439 39 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 39 K C 1.412 178.009 176.600 -0.005 0.000 1.041 39 K CA 1.349 57.664 56.287 0.048 0.000 0.970 39 K CB -0.441 32.095 32.500 0.059 0.000 0.773 39 K HN 0.534 nan 8.250 nan 0.000 0.479 40 A N -0.729 122.105 122.820 0.023 0.000 2.307 40 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 40 A C 1.362 178.554 177.584 -0.653 0.000 1.228 40 A CA 0.030 52.015 52.037 -0.085 0.000 0.857 40 A CB -0.469 18.768 19.000 0.395 0.000 0.897 40 A HN 0.426 nan 8.150 nan 0.000 0.495 41 F N 1.020 120.591 119.950 -0.631 0.000 2.537 41 F HA 0.126 4.653 4.527 -0.000 0.000 0.275 41 F C 0.953 176.547 175.800 -0.343 0.000 0.947 41 F CA 0.835 58.413 58.000 -0.703 0.000 1.238 41 F CB -0.289 38.430 39.000 -0.469 0.000 1.071 41 F HN 0.243 nan 8.300 nan 0.000 0.749 42 N N 0.878 119.221 118.700 -0.594 0.000 2.413 42 N HA 0.272 5.012 4.740 -0.000 0.000 0.207 42 N C 0.485 175.793 175.510 -0.336 0.000 1.206 42 N CA 0.748 53.441 53.050 -0.595 0.000 0.832 42 N CB 0.245 38.545 38.487 -0.312 0.000 1.037 42 N HN 0.318 nan 8.380 nan 0.000 0.467 43 A N -0.740 121.897 122.820 -0.304 0.000 2.340 43 A HA 0.245 4.565 4.320 -0.000 0.000 0.213 43 A C 1.753 179.222 177.584 -0.192 0.000 1.299 43 A CA -0.116 51.805 52.037 -0.194 0.000 0.994 43 A CB 0.161 19.084 19.000 -0.128 0.000 1.132 43 A HN 0.157 nan 8.150 nan 0.000 0.519 44 K N 0.738 120.985 120.400 -0.256 0.000 2.335 44 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 44 K C 0.798 177.282 176.600 -0.193 0.000 1.058 44 K CA 1.589 57.755 56.287 -0.202 0.000 0.988 44 K CB 0.055 32.420 32.500 -0.224 0.000 0.880 44 K HN 0.327 nan 8.250 nan 0.000 0.513 45 T N -0.772 113.614 114.554 -0.280 0.000 3.273 45 T HA 0.253 4.603 4.350 -0.000 0.000 0.242 45 T C -0.661 173.908 174.700 -0.219 0.000 1.228 45 T CA -0.716 61.238 62.100 -0.243 0.000 1.173 45 T CB -0.147 68.523 68.868 -0.330 0.000 1.134 45 T HN 0.029 nan 8.240 nan 0.000 0.635 46 D N 1.224 121.528 120.400 -0.160 0.000 2.441 46 D HA 0.413 5.053 4.640 -0.000 0.000 0.287 46 D C 0.728 176.977 176.300 -0.085 0.000 1.198 46 D CA -0.206 53.719 54.000 -0.126 0.000 0.894 46 D CB 0.163 40.890 40.800 -0.123 0.000 1.070 46 D HN 0.373 nan 8.370 nan 0.000 0.499 47 S N 1.370 117.027 115.700 -0.072 0.000 2.848 47 S HA 0.030 4.500 4.470 -0.000 0.000 0.163 47 S C 0.381 174.956 174.600 -0.041 0.000 0.810 47 S CA -0.449 57.720 58.200 -0.050 0.000 1.607 47 S CB -0.749 62.424 63.200 -0.045 0.000 1.189 47 S HN 0.326 nan 8.310 nan 0.000 0.610 48 I N 0.049 120.592 120.570 -0.046 0.000 4.317 48 I HA 0.732 4.902 4.170 -0.000 0.000 0.230 48 I C -0.444 175.655 176.117 -0.030 0.000 1.377 48 I CA -0.819 60.461 61.300 -0.033 0.000 1.268 48 I CB -0.421 37.562 38.000 -0.029 0.000 1.507 48 I HN -0.068 nan 8.210 nan 0.000 0.552 49 E N 1.341 121.529 120.200 -0.020 0.000 2.223 49 E HA 0.089 4.439 4.350 -0.000 0.000 0.282 49 E C 0.584 177.173 176.600 -0.018 0.000 1.046 49 E CA -0.214 56.177 56.400 -0.015 0.000 0.857 49 E CB 1.298 30.996 29.700 -0.005 0.000 1.055 49 E HN 0.499 nan 8.360 nan 0.000 0.409 50 K N 1.821 122.208 120.400 -0.021 0.000 2.211 50 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 50 K C 1.057 177.655 176.600 -0.004 0.000 1.047 50 K CA 1.390 57.663 56.287 -0.023 0.000 0.935 50 K CB -0.075 32.412 32.500 -0.022 0.000 0.728 50 K HN 0.367 nan 8.250 nan 0.000 0.452 51 G N 1.287 110.089 108.800 0.004 0.000 4.403 51 G HA2 0.385 4.345 3.960 -0.000 0.000 0.297 51 G HA3 0.385 4.345 3.960 -0.000 0.000 0.297 51 G C -1.038 173.874 174.900 0.021 0.000 1.325 51 G CA -0.470 44.639 45.100 0.015 0.000 1.378 51 G HN 0.200 nan 8.290 nan 0.000 0.595 52 L N 1.909 123.149 121.223 0.028 0.000 2.462 52 L HA 0.447 4.787 4.340 -0.000 0.000 0.255 52 L C -2.634 174.272 176.870 0.060 0.000 1.076 52 L CA -1.931 52.929 54.840 0.035 0.000 0.920 52 L CB 2.136 44.208 42.059 0.023 0.000 1.214 52 L HN -0.017 nan 8.230 nan 0.000 0.472 53 P HA 0.098 nan 4.420 nan 0.000 0.252 53 P C 0.023 177.371 177.300 0.079 0.000 1.635 53 P CA 0.103 63.250 63.100 0.078 0.000 1.206 53 P CB -0.274 31.460 31.700 0.056 0.000 1.911 54 I N 4.976 125.609 120.570 0.105 0.000 2.352 54 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 54 I C -2.174 174.010 176.117 0.112 0.000 1.036 54 I CA -3.268 58.091 61.300 0.099 0.000 1.336 54 I CB 1.474 39.535 38.000 0.101 0.000 1.407 54 I HN 0.080 nan 8.210 nan 0.000 0.497 55 P HA 0.061 nan 4.420 nan 0.000 0.252 55 P C -0.239 177.117 177.300 0.094 0.000 1.727 55 P CA -0.166 62.979 63.100 0.075 0.000 1.134 55 P CB -0.022 31.711 31.700 0.055 0.000 1.876 56 V N 2.278 122.268 119.914 0.126 0.000 2.655 56 V HA 0.129 4.248 4.120 -0.000 0.000 0.300 56 V C 0.565 176.745 176.094 0.142 0.000 1.044 56 V CA -0.593 61.806 62.300 0.164 0.000 1.095 56 V CB 1.110 33.090 31.823 0.261 0.000 0.952 56 V HN 0.212 nan 8.190 nan 0.000 0.485 57 V N 6.883 126.875 119.914 0.131 0.000 2.432 57 V HA 0.610 4.730 4.120 -0.000 0.000 0.271 57 V C -0.258 175.896 176.094 0.101 0.000 1.046 57 V CA -0.025 62.339 62.300 0.106 0.000 0.945 57 V CB 0.705 32.583 31.823 0.091 0.000 0.992 57 V HN 0.802 nan 8.190 nan 0.000 0.471 58 I N 5.650 126.266 120.570 0.078 0.000 2.582 58 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 58 I C 0.599 176.761 176.117 0.075 0.000 1.066 58 I CA 0.121 61.440 61.300 0.032 0.000 1.053 58 I CB 2.111 40.080 38.000 -0.053 0.000 1.241 58 I HN 0.688 nan 8.210 nan 0.000 0.421 59 T N 3.043 117.646 114.554 0.082 0.000 5.323 59 T HA 0.398 4.748 4.350 -0.000 0.000 0.341 59 T C 0.782 175.563 174.700 0.136 0.000 0.998 59 T CA 0.632 62.803 62.100 0.119 0.000 1.043 59 T CB 0.484 69.408 68.868 0.092 0.000 1.660 59 T HN 0.288 nan 8.240 nan 0.000 0.395 60 V N -1.267 118.750 119.914 0.171 0.000 5.048 60 V HA 0.420 4.540 4.120 -0.000 0.000 0.133 60 V C -0.695 175.613 176.094 0.356 0.000 1.124 60 V CA 0.445 62.883 62.300 0.230 0.000 1.228 60 V CB 0.281 32.265 31.823 0.269 0.000 1.711 60 V HN 0.922 nan 8.190 nan 0.000 0.586 61 Y N -1.742 118.597 120.300 0.064 0.000 2.852 61 Y HA 0.835 5.385 4.550 -0.000 0.000 0.350 61 Y C -0.401 175.521 175.900 0.037 0.000 1.272 61 Y CA -0.728 57.407 58.100 0.058 0.000 1.086 61 Y CB 0.851 39.352 38.460 0.069 0.000 1.408 61 Y HN 0.271 nan 8.280 nan 0.000 0.447 62 A N -0.274 122.387 122.820 -0.266 0.000 2.644 62 A HA 0.424 4.744 4.320 -0.000 0.000 0.193 62 A C -0.229 177.238 177.584 -0.195 0.000 1.464 62 A CA 0.842 52.665 52.037 -0.356 0.000 1.095 62 A CB -0.093 18.816 19.000 -0.151 0.000 1.405 62 A HN 0.743 nan 8.150 nan 0.000 0.558 63 D N -1.207 119.231 120.400 0.062 0.000 2.957 63 D HA 0.305 4.945 4.640 -0.000 0.000 0.175 63 D C 1.482 178.028 176.300 0.411 0.000 1.502 63 D CA 0.417 54.525 54.000 0.179 0.000 1.524 63 D CB 0.320 41.182 40.800 0.103 0.000 1.300 63 D HN 0.180 nan 8.370 nan 0.000 0.241 64 R N -0.227 120.481 120.500 0.347 0.000 2.834 64 R HA 0.215 4.555 4.340 -0.000 0.000 0.129 64 R C 0.912 177.343 176.300 0.218 0.000 0.870 64 R CA 0.380 56.612 56.100 0.221 0.000 1.989 64 R CB 0.212 30.588 30.300 0.127 0.000 1.647 64 R HN 0.195 nan 8.270 nan 0.000 0.512 65 S N 1.412 117.240 115.700 0.213 0.000 2.700 65 S HA 0.204 4.674 4.470 -0.000 0.000 0.250 65 S C 0.342 175.152 174.600 0.351 0.000 1.355 65 S CA -0.102 58.217 58.200 0.197 0.000 0.970 65 S CB 0.010 63.180 63.200 -0.049 0.000 0.975 65 S HN 0.229 nan 8.310 nan 0.000 0.563 66 F N -3.053 116.961 119.950 0.106 0.000 3.456 66 F HA 0.876 5.402 4.527 -0.000 0.000 0.329 66 F C -0.416 175.394 175.800 0.017 0.000 1.251 66 F CA -1.005 57.038 58.000 0.071 0.000 0.964 66 F CB 0.652 39.708 39.000 0.092 0.000 1.587 66 F HN 0.649 nan 8.300 nan 0.000 0.522 67 T N -0.442 114.174 114.554 0.104 0.000 2.769 67 T HA 0.630 4.980 4.350 -0.000 0.000 0.306 67 T C -2.262 172.346 174.700 -0.154 0.000 1.400 67 T CA -0.544 61.542 62.100 -0.023 0.000 1.007 67 T CB 2.151 71.028 68.868 0.016 0.000 1.392 67 T HN 0.494 nan 8.240 nan 0.000 0.500 68 F N 0.657 120.672 119.950 0.108 0.000 2.604 68 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 68 F C -0.951 174.883 175.800 0.058 0.000 1.136 68 F CA -0.786 57.264 58.000 0.083 0.000 0.989 68 F CB 2.083 41.120 39.000 0.062 0.000 1.258 68 F HN 0.276 nan 8.300 nan 0.000 0.451 69 V N 2.270 122.362 119.914 0.298 0.000 2.629 69 V HA 0.177 4.297 4.120 -0.000 0.000 0.263 69 V C -0.221 175.974 176.094 0.167 0.000 0.959 69 V CA -0.733 61.674 62.300 0.178 0.000 0.869 69 V CB 1.522 33.416 31.823 0.119 0.000 1.060 69 V HN 0.776 nan 8.190 nan 0.000 0.474 70 T N 3.795 118.437 114.554 0.147 0.000 2.751 70 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 70 T C 0.179 174.929 174.700 0.083 0.000 0.919 70 T CA 0.333 62.504 62.100 0.119 0.000 1.136 70 T CB 0.405 69.320 68.868 0.078 0.000 0.875 70 T HN 0.573 nan 8.240 nan 0.000 0.532 71 K N 3.025 123.474 120.400 0.083 0.000 2.727 71 K HA 0.641 4.961 4.320 -0.000 0.000 0.299 71 K C 0.278 176.909 176.600 0.052 0.000 0.996 71 K CA -0.433 55.891 56.287 0.061 0.000 1.212 71 K CB 0.620 33.157 32.500 0.061 0.000 1.529 71 K HN 0.701 nan 8.250 nan 0.000 0.646 72 T N -1.148 113.431 114.554 0.043 0.000 2.908 72 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 72 T C -2.709 172.013 174.700 0.036 0.000 1.034 72 T CA -1.971 60.151 62.100 0.036 0.000 1.010 72 T CB 1.352 70.236 68.868 0.027 0.000 1.068 72 T HN 0.474 nan 8.240 nan 0.000 0.481 73 P HA -0.112 nan 4.420 nan 0.000 0.075 73 P C -2.161 175.152 177.300 0.022 0.000 0.861 73 P CA -0.071 63.044 63.100 0.025 0.000 1.017 73 P CB -0.861 30.858 31.700 0.030 0.000 1.762 74 P HA 0.317 nan 4.420 nan 0.000 0.266 74 P C -0.223 177.088 177.300 0.017 0.000 1.193 74 P CA 0.935 64.045 63.100 0.016 0.000 0.770 74 P CB 0.679 32.386 31.700 0.013 0.000 0.836 75 A N 1.081 123.910 122.820 0.016 0.000 2.435 75 A HA 0.423 4.743 4.320 -0.000 0.000 0.686 75 A C 0.733 178.327 177.584 0.018 0.000 0.138 75 A CA 0.302 52.348 52.037 0.016 0.000 0.025 75 A CB -1.589 17.421 19.000 0.018 0.000 3.973 75 A HN 1.443 nan 8.150 nan 0.000 0.548 76 A N -1.085 121.744 122.820 0.016 0.000 2.070 76 A HA 0.040 4.360 4.320 -0.000 0.000 0.231 76 A C 2.014 179.608 177.584 0.016 0.000 0.501 76 A CA 3.033 55.079 52.037 0.016 0.000 1.119 76 A CB -3.197 15.815 19.000 0.020 0.000 1.430 76 A HN 2.844 nan 8.150 nan 0.000 0.706 77 V N -3.401 116.523 119.914 0.017 0.000 3.170 77 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 77 V C 1.703 177.805 176.094 0.013 0.000 1.071 77 V CA -0.228 62.081 62.300 0.015 0.000 1.063 77 V CB 1.252 33.085 31.823 0.017 0.000 1.123 77 V HN 1.574 nan 8.190 nan 0.000 0.464 78 L N -0.975 120.255 121.223 0.011 0.000 5.259 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.412 78 L C 1.458 178.333 176.870 0.008 0.000 0.876 78 L CA 1.498 56.343 54.840 0.009 0.000 1.762 78 L CB -1.669 40.396 42.059 0.009 0.000 1.441 78 L HN 0.743 nan 8.230 nan 0.000 0.615 79 L N -0.427 120.802 121.223 0.009 0.000 2.209 79 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 79 L C 2.371 179.246 176.870 0.008 0.000 1.094 79 L CA 1.437 56.283 54.840 0.009 0.000 0.790 79 L CB -0.597 41.467 42.059 0.009 0.000 0.932 79 L HN 0.356 nan 8.230 nan 0.000 0.447 80 K N 0.222 120.628 120.400 0.009 0.000 2.262 80 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 80 K C 1.405 178.010 176.600 0.008 0.000 1.049 80 K CA 0.352 56.644 56.287 0.009 0.000 0.979 80 K CB 0.165 32.671 32.500 0.010 0.000 0.773 80 K HN -0.045 nan 8.250 nan 0.000 0.474 81 K N 1.061 121.465 120.400 0.008 0.000 2.577 81 K HA 0.207 4.527 4.320 -0.000 0.000 0.210 81 K C 0.615 177.219 176.600 0.006 0.000 1.048 81 K CA -0.024 56.267 56.287 0.007 0.000 1.188 81 K CB -0.016 32.488 32.500 0.007 0.000 0.910 81 K HN 0.012 nan 8.250 nan 0.000 0.483 82 A N -0.693 122.130 122.820 0.006 0.000 2.419 82 A HA 0.590 4.910 4.320 -0.000 0.000 0.233 82 A C 0.624 178.211 177.584 0.005 0.000 1.217 82 A CA 0.279 52.319 52.037 0.005 0.000 0.944 82 A CB 0.512 19.515 19.000 0.005 0.000 1.025 82 A HN 0.224 nan 8.150 nan 0.000 0.524 83 A N -0.528 122.295 122.820 0.005 0.000 3.455 83 A HA 0.529 4.849 4.320 -0.000 0.000 0.225 83 A C 0.673 178.260 177.584 0.004 0.000 1.052 83 A CA 0.405 52.444 52.037 0.004 0.000 1.005 83 A CB -0.867 18.136 19.000 0.004 0.000 1.318 83 A HN 1.930 nan 8.150 nan 0.000 0.639 84 G N 0.711 109.513 108.800 0.004 0.000 2.920 84 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.210 84 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.210 84 G C 0.506 175.409 174.900 0.005 0.000 0.806 84 G CA 0.068 45.171 45.100 0.004 0.000 0.853 84 G HN 1.192 nan 8.290 nan 0.000 0.333 85 I N 1.745 122.318 120.570 0.006 0.000 2.585 85 I HA 0.065 4.235 4.170 -0.000 0.000 0.254 85 I C 2.259 178.380 176.117 0.006 0.000 1.129 85 I CA 1.608 62.912 61.300 0.007 0.000 1.455 85 I CB -0.304 37.701 38.000 0.008 0.000 1.111 85 I HN 0.660 nan 8.210 nan 0.000 0.433 86 K N 0.924 121.327 120.400 0.006 0.000 1.991 86 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 86 K C 0.949 177.552 176.600 0.005 0.000 1.045 86 K CA 1.349 57.639 56.287 0.006 0.000 0.937 86 K CB -0.297 32.206 32.500 0.005 0.000 0.720 86 K HN 0.371 nan 8.250 nan 0.000 0.438 87 S N 0.821 116.523 115.700 0.004 0.000 2.404 87 S HA 0.499 4.969 4.470 -0.000 0.000 0.309 87 S C -0.051 174.552 174.600 0.004 0.000 1.076 87 S CA -0.898 57.305 58.200 0.004 0.000 1.095 87 S CB 1.405 64.606 63.200 0.003 0.000 0.972 87 S HN 0.285 nan 8.310 nan 0.000 0.484 88 G N 0.917 109.719 108.800 0.004 0.000 2.537 88 G HA2 0.564 4.524 3.960 -0.000 0.000 0.308 88 G HA3 0.564 4.524 3.960 -0.000 0.000 0.308 88 G C -0.856 174.046 174.900 0.003 0.000 1.237 88 G CA -0.929 44.173 45.100 0.004 0.000 0.968 88 G HN 0.697 nan 8.290 nan 0.000 0.481 89 S N -0.389 115.313 115.700 0.003 0.000 2.448 89 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 89 S C 1.737 176.339 174.600 0.003 0.000 1.195 89 S CA 0.205 58.406 58.200 0.003 0.000 1.051 89 S CB 0.576 63.777 63.200 0.003 0.000 0.948 89 S HN 0.943 nan 8.310 nan 0.000 0.493 90 G N 4.701 113.503 108.800 0.002 0.000 2.469 90 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 90 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 90 G C 0.585 175.486 174.900 0.002 0.000 1.150 90 G CA 0.747 45.848 45.100 0.002 0.000 0.763 90 G HN 0.719 nan 8.290 nan 0.000 0.561 91 K N 1.324 121.726 120.400 0.002 0.000 2.499 91 K HA 0.332 4.652 4.320 -0.000 0.000 0.215 91 K C -3.114 173.487 176.600 0.002 0.000 1.041 91 K CA -2.327 53.961 56.287 0.002 0.000 1.031 91 K CB 1.785 34.286 32.500 0.001 0.000 1.479 91 K HN 0.115 nan 8.250 nan 0.000 0.518 92 P HA -0.001 nan 4.420 nan 0.000 0.269 92 P C -0.044 177.257 177.300 0.002 0.000 1.209 92 P CA 0.250 63.352 63.100 0.002 0.000 0.776 92 P CB 0.677 32.379 31.700 0.003 0.000 0.876 93 N N 0.242 118.944 118.700 0.002 0.000 2.937 93 N HA -0.182 4.558 4.740 -0.000 0.000 0.164 93 N C 0.763 176.274 175.510 0.002 0.000 1.540 93 N CA 1.114 54.165 53.050 0.002 0.000 2.026 93 N CB -2.009 36.479 38.487 0.002 0.000 1.162 93 N HN 0.224 nan 8.380 nan 0.000 0.781 94 K N 1.451 121.852 120.400 0.002 0.000 2.031 94 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 94 K C 0.137 176.738 176.600 0.002 0.000 1.049 94 K CA 1.997 58.285 56.287 0.002 0.000 0.939 94 K CB -0.141 32.360 32.500 0.001 0.000 0.717 94 K HN 0.741 nan 8.250 nan 0.000 0.438 95 D N -1.209 119.192 120.400 0.002 0.000 2.758 95 D HA 0.168 4.807 4.640 -0.000 0.000 0.279 95 D C -0.578 175.723 176.300 0.002 0.000 1.111 95 D CA -0.706 53.295 54.000 0.002 0.000 1.109 95 D CB 0.899 41.700 40.800 0.002 0.000 1.428 95 D HN -0.024 nan 8.370 nan 0.000 0.586 96 K N -1.114 119.287 120.400 0.002 0.000 2.316 96 K HA 0.573 4.893 4.320 -0.000 0.000 0.234 96 K C -0.389 176.212 176.600 0.002 0.000 1.054 96 K CA -0.794 55.495 56.287 0.002 0.000 0.879 96 K CB 1.368 33.869 32.500 0.002 0.000 1.252 96 K HN 0.333 nan 8.250 nan 0.000 0.471 97 V N -1.962 117.953 119.914 0.003 0.000 3.221 97 V HA 0.292 4.412 4.120 -0.000 0.000 0.254 97 V C 0.653 176.749 176.094 0.003 0.000 1.586 97 V CA 0.538 62.840 62.300 0.003 0.000 1.074 97 V CB 0.869 32.694 31.823 0.003 0.000 0.912 97 V HN 0.991 nan 8.190 nan 0.000 0.426 98 G N 0.860 109.662 108.800 0.003 0.000 2.682 98 G HA2 0.664 4.624 3.960 -0.000 0.000 0.303 98 G HA3 0.664 4.624 3.960 -0.000 0.000 0.303 98 G C -2.006 172.896 174.900 0.003 0.000 1.341 98 G CA -0.272 44.830 45.100 0.003 0.000 0.784 98 G HN 0.305 nan 8.290 nan 0.000 0.497 99 K N -1.289 119.113 120.400 0.003 0.000 2.532 99 K HA 0.831 5.151 4.320 -0.000 0.000 0.265 99 K C -1.366 175.236 176.600 0.003 0.000 0.948 99 K CA -0.691 55.598 56.287 0.003 0.000 0.842 99 K CB 1.975 34.476 32.500 0.002 0.000 1.392 99 K HN 0.547 nan 8.250 nan 0.000 0.436 100 I N 0.507 121.079 120.570 0.003 0.000 2.692 100 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 100 I C -0.607 175.512 176.117 0.003 0.000 1.200 100 I CA -1.022 60.280 61.300 0.003 0.000 1.036 100 I CB 2.474 40.476 38.000 0.004 0.000 1.258 100 I HN 0.801 nan 8.210 nan 0.000 0.421 101 S N 3.392 119.094 115.700 0.003 0.000 2.681 101 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 101 S C 1.384 175.985 174.600 0.003 0.000 1.209 101 S CA -0.424 57.778 58.200 0.003 0.000 0.988 101 S CB 0.970 64.171 63.200 0.002 0.000 1.006 101 S HN 0.761 nan 8.310 nan 0.000 0.558 102 R N 1.099 121.601 120.500 0.003 0.000 2.115 102 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 102 R C 2.053 178.355 176.300 0.003 0.000 1.111 102 R CA 1.495 57.597 56.100 0.003 0.000 0.976 102 R CB -0.968 29.333 30.300 0.003 0.000 0.870 102 R HN 0.502 nan 8.270 nan 0.000 0.445 103 A N 1.538 124.360 122.820 0.003 0.000 1.877 103 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 103 A C 1.669 179.255 177.584 0.003 0.000 1.186 103 A CA 1.179 53.218 52.037 0.003 0.000 0.620 103 A CB -0.255 18.747 19.000 0.003 0.000 0.822 103 A HN 0.307 nan 8.150 nan 0.000 0.443 104 Q N -0.548 119.254 119.800 0.003 0.000 2.265 104 Q HA 0.232 4.571 4.340 -0.000 0.000 0.217 104 Q C 1.041 177.043 176.000 0.004 0.000 0.916 104 Q CA 0.054 55.859 55.803 0.004 0.000 0.948 104 Q CB 0.425 29.165 28.738 0.004 0.000 1.020 104 Q HN 0.559 nan 8.270 nan 0.000 0.462 105 L N -1.197 120.029 121.223 0.004 0.000 2.577 105 L HA 0.148 4.488 4.340 -0.000 0.000 0.225 105 L C 0.898 177.770 176.870 0.005 0.000 1.053 105 L CA 1.213 56.056 54.840 0.004 0.000 0.866 105 L CB 0.323 42.385 42.059 0.004 0.000 1.132 105 L HN 0.250 nan 8.230 nan 0.000 0.486 106 Q N -0.691 119.112 119.800 0.004 0.000 2.396 106 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 106 Q C 1.537 177.540 176.000 0.005 0.000 0.906 106 Q CA 0.038 55.844 55.803 0.005 0.000 0.927 106 Q CB 0.682 29.423 28.738 0.004 0.000 1.069 106 Q HN 0.329 nan 8.270 nan 0.000 0.523 107 E N 2.168 122.370 120.200 0.005 0.000 2.007 107 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 107 E C 1.957 178.560 176.600 0.006 0.000 0.999 107 E CA 1.360 57.763 56.400 0.005 0.000 0.811 107 E CB -0.080 29.623 29.700 0.005 0.000 0.762 107 E HN 0.389 nan 8.360 nan 0.000 0.450 108 I N -0.047 120.527 120.570 0.006 0.000 2.530 108 I HA -0.015 4.155 4.170 -0.000 0.000 0.257 108 I C 1.265 177.387 176.117 0.008 0.000 1.179 108 I CA 0.837 62.142 61.300 0.007 0.000 1.440 108 I CB -2.092 35.913 38.000 0.008 0.000 1.087 108 I HN -0.054 nan 8.210 nan 0.000 0.440 109 A N 0.675 123.499 122.820 0.007 0.000 2.287 109 A HA 0.391 4.711 4.320 -0.000 0.000 0.273 109 A C 1.061 178.649 177.584 0.007 0.000 1.091 109 A CA 0.167 52.209 52.037 0.007 0.000 0.817 109 A CB 0.550 19.553 19.000 0.006 0.000 1.069 109 A HN 0.438 nan 8.150 nan 0.000 0.492 110 Q N -1.505 118.299 119.800 0.007 0.000 2.374 110 Q HA -0.191 4.149 4.340 -0.000 0.000 0.154 110 Q C 0.914 176.918 176.000 0.008 0.000 1.717 110 Q CA 2.607 58.415 55.803 0.007 0.000 1.142 110 Q CB -2.348 26.394 28.738 0.006 0.000 1.099 110 Q HN 0.910 nan 8.270 nan 0.000 0.912 111 T N 1.712 116.272 114.554 0.009 0.000 3.393 111 T HA 0.139 4.489 4.350 -0.000 0.000 0.248 111 T C 1.130 175.837 174.700 0.011 0.000 0.992 111 T CA 0.911 63.016 62.100 0.009 0.000 0.929 111 T CB 0.024 68.897 68.868 0.009 0.000 1.065 111 T HN 0.285 nan 8.240 nan 0.000 0.597 112 K N -1.031 119.376 120.400 0.012 0.000 2.564 112 K HA 0.300 4.620 4.320 -0.000 0.000 0.177 112 K C 1.176 177.784 176.600 0.013 0.000 1.518 112 K CA 0.295 56.590 56.287 0.013 0.000 1.076 112 K CB -0.795 31.713 32.500 0.013 0.000 1.335 112 K HN 0.090 nan 8.250 nan 0.000 0.571 113 A N 1.539 124.365 122.820 0.011 0.000 2.131 113 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 113 A C 2.050 179.641 177.584 0.012 0.000 1.158 113 A CA 1.655 53.698 52.037 0.011 0.000 0.665 113 A CB -0.541 18.465 19.000 0.009 0.000 0.795 113 A HN 0.518 nan 8.150 nan 0.000 0.460 114 A N -1.151 121.677 122.820 0.013 0.000 2.255 114 A HA 0.079 4.399 4.320 -0.000 0.000 0.206 114 A C 1.033 178.627 177.584 0.017 0.000 1.193 114 A CA 1.234 53.280 52.037 0.015 0.000 0.794 114 A CB -0.155 18.855 19.000 0.016 0.000 0.794 114 A HN 0.477 nan 8.150 nan 0.000 0.481 115 D N -1.948 118.461 120.400 0.016 0.000 2.410 115 D HA 0.119 4.758 4.640 -0.000 0.000 0.275 115 D C -0.259 176.050 176.300 0.015 0.000 1.152 115 D CA 0.095 54.105 54.000 0.017 0.000 0.825 115 D CB 0.178 40.989 40.800 0.019 0.000 1.312 115 D HN 0.247 nan 8.370 nan 0.000 0.532 116 M N 2.206 121.814 119.600 0.013 0.000 2.060 116 M HA 0.188 4.668 4.480 -0.000 0.000 0.342 116 M C -0.101 176.206 176.300 0.010 0.000 1.031 116 M CA -0.070 55.237 55.300 0.011 0.000 0.981 116 M CB 0.655 33.262 32.600 0.010 0.000 1.376 116 M HN -0.220 nan 8.290 nan 0.000 0.397 117 T N 0.180 114.741 114.554 0.010 0.000 3.414 117 T HA 0.603 4.953 4.350 -0.000 0.000 0.304 117 T C 0.494 175.199 174.700 0.008 0.000 1.241 117 T CA -0.582 61.524 62.100 0.009 0.000 1.076 117 T CB -0.263 68.611 68.868 0.009 0.000 1.134 117 T HN 0.761 nan 8.240 nan 0.000 0.759 118 G N 1.255 110.060 108.800 0.007 0.000 2.723 118 G HA2 0.650 4.610 3.960 -0.000 0.000 0.295 118 G HA3 0.650 4.610 3.960 -0.000 0.000 0.295 118 G C -0.104 174.799 174.900 0.006 0.000 1.464 118 G CA -0.829 44.275 45.100 0.007 0.000 1.012 118 G HN 0.904 nan 8.290 nan 0.000 0.522 119 A N 2.892 125.715 122.820 0.005 0.000 2.507 119 A HA 0.534 4.854 4.320 -0.000 0.000 0.235 119 A C 0.536 178.123 177.584 0.005 0.000 1.070 119 A CA 0.417 52.457 52.037 0.005 0.000 0.768 119 A CB -0.067 18.936 19.000 0.004 0.000 1.011 119 A HN 0.972 nan 8.150 nan 0.000 0.502 120 D N -1.228 119.174 120.400 0.004 0.000 10.912 120 D HA -0.181 4.459 4.640 -0.000 0.000 0.354 120 D C 0.874 177.177 176.300 0.004 0.000 3.124 120 D CA 0.964 54.967 54.000 0.004 0.000 2.650 120 D CB -0.165 40.638 40.800 0.004 0.000 1.178 120 D HN 0.768 nan 8.370 nan 0.000 0.937 121 I N -0.140 120.432 120.570 0.004 0.000 2.716 121 I HA -0.117 4.053 4.170 -0.000 0.000 0.259 121 I C 1.995 178.114 176.117 0.004 0.000 1.172 121 I CA 1.272 62.575 61.300 0.004 0.000 1.478 121 I CB -1.032 36.970 38.000 0.004 0.000 1.104 121 I HN 0.447 nan 8.210 nan 0.000 0.439 122 E N 3.012 123.214 120.200 0.004 0.000 2.268 122 E HA -0.058 4.291 4.350 -0.000 0.000 0.195 122 E C 1.949 178.551 176.600 0.004 0.000 0.995 122 E CA 1.595 57.998 56.400 0.004 0.000 0.836 122 E CB -0.789 28.913 29.700 0.003 0.000 0.763 122 E HN 0.509 nan 8.360 nan 0.000 0.491 123 A N -0.134 122.689 122.820 0.004 0.000 2.072 123 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 123 A C 2.041 179.629 177.584 0.005 0.000 1.156 123 A CA 1.001 53.041 52.037 0.005 0.000 0.701 123 A CB -0.276 18.726 19.000 0.005 0.000 0.816 123 A HN 0.252 nan 8.150 nan 0.000 0.458 124 M N 0.261 119.864 119.600 0.005 0.000 2.236 124 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 124 M C 2.303 178.607 176.300 0.006 0.000 1.070 124 M CA 2.015 57.318 55.300 0.006 0.000 1.137 124 M CB -0.511 32.092 32.600 0.006 0.000 1.378 124 M HN 0.614 nan 8.290 nan 0.000 0.426 125 T N -0.731 113.826 114.554 0.005 0.000 2.777 125 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 125 T C 1.219 175.922 174.700 0.005 0.000 1.040 125 T CA 0.802 62.905 62.100 0.005 0.000 1.141 125 T CB -0.690 68.181 68.868 0.004 0.000 0.868 125 T HN 0.538 nan 8.240 nan 0.000 0.444 126 R N 1.023 121.525 120.500 0.005 0.000 4.138 126 R HA 0.626 4.966 4.340 -0.000 0.000 0.206 126 R C 0.643 176.946 176.300 0.005 0.000 1.667 126 R CA 0.133 56.235 56.100 0.005 0.000 1.481 126 R CB 0.182 30.485 30.300 0.004 0.000 1.388 126 R HN 0.290 nan 8.270 nan 0.000 0.776 127 S N 1.030 116.733 115.700 0.005 0.000 3.324 127 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 127 S C 0.821 175.425 174.600 0.006 0.000 1.043 127 S CA -0.406 57.797 58.200 0.006 0.000 1.107 127 S CB -0.209 62.995 63.200 0.007 0.000 1.057 127 S HN 0.518 nan 8.310 nan 0.000 0.418 128 I N 1.755 122.329 120.570 0.006 0.000 3.793 128 I HA 0.294 4.464 4.170 -0.000 0.000 0.315 128 I C 1.330 177.450 176.117 0.006 0.000 1.275 128 I CA 0.511 61.815 61.300 0.007 0.000 1.214 128 I CB 0.076 38.080 38.000 0.007 0.000 1.018 128 I HN 0.241 nan 8.210 nan 0.000 0.439 129 E N 0.246 120.449 120.200 0.005 0.000 2.340 129 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 129 E C 1.885 178.488 176.600 0.004 0.000 0.996 129 E CA 0.785 57.188 56.400 0.005 0.000 0.869 129 E CB 0.399 30.101 29.700 0.004 0.000 0.835 129 E HN 0.572 nan 8.360 nan 0.000 0.493 130 G N 0.128 108.931 108.800 0.005 0.000 2.490 130 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.211 130 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.211 130 G C 1.510 176.413 174.900 0.005 0.000 1.159 130 G CA 0.514 45.617 45.100 0.005 0.000 0.819 130 G HN 0.147 nan 8.290 nan 0.000 0.539 131 T N 1.760 116.317 114.554 0.005 0.000 3.113 131 T HA 0.319 4.669 4.350 -0.000 0.000 0.256 131 T C 2.579 177.282 174.700 0.006 0.000 1.131 131 T CA 0.705 62.808 62.100 0.006 0.000 1.074 131 T CB 0.065 68.937 68.868 0.007 0.000 0.944 131 T HN 0.346 nan 8.240 nan 0.000 0.516 132 A N 2.148 124.971 122.820 0.005 0.000 1.870 132 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 132 A C 1.283 178.870 177.584 0.005 0.000 1.224 132 A CA 1.374 53.414 52.037 0.005 0.000 0.650 132 A CB -0.010 18.993 19.000 0.005 0.000 0.836 132 A HN 0.315 nan 8.150 nan 0.000 0.454 133 R N -2.376 118.127 120.500 0.005 0.000 2.566 133 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 133 R C -0.803 175.499 176.300 0.004 0.000 1.071 133 R CA 0.520 56.622 56.100 0.004 0.000 0.915 133 R CB 1.532 31.834 30.300 0.004 0.000 1.228 133 R HN 0.604 nan 8.270 nan 0.000 0.449 134 S N 0.460 116.163 115.700 0.004 0.000 3.004 134 S HA 0.207 4.676 4.470 -0.000 0.000 0.244 134 S C 0.114 174.716 174.600 0.004 0.000 0.870 134 S CA -0.480 57.722 58.200 0.004 0.000 1.267 134 S CB 0.505 63.708 63.200 0.004 0.000 1.208 134 S HN 0.420 nan 8.310 nan 0.000 0.624 135 M N 1.867 121.470 119.600 0.004 0.000 4.834 135 M HA 0.434 4.914 4.480 -0.000 0.000 0.566 135 M C 0.091 176.393 176.300 0.004 0.000 2.272 135 M CA 1.235 56.537 55.300 0.004 0.000 0.401 135 M CB 0.134 32.737 32.600 0.004 0.000 1.746 135 M HN 0.875 nan 8.290 nan 0.000 0.614 136 G N 1.784 110.586 108.800 0.004 0.000 2.548 136 G HA2 0.065 4.025 3.960 -0.000 0.000 0.208 136 G HA3 0.065 4.025 3.960 -0.000 0.000 0.208 136 G C -0.474 174.428 174.900 0.004 0.000 1.308 136 G CA -0.409 44.693 45.100 0.003 0.000 0.924 136 G HN 1.557 nan 8.290 nan 0.000 0.540 137 L N -2.513 118.712 121.223 0.003 0.000 1.476 137 L HA 0.093 4.433 4.340 -0.000 0.000 0.381 137 L C 0.590 177.462 176.870 0.003 0.000 1.004 137 L CA 1.469 56.311 54.840 0.003 0.000 1.178 137 L CB -0.439 41.622 42.059 0.004 0.000 0.087 137 L HN 2.328 nan 8.230 nan 0.000 0.353 138 V N 5.388 125.304 119.914 0.003 0.000 2.834 138 V HA 0.497 4.617 4.120 -0.000 0.000 0.313 138 V C 1.112 177.208 176.094 0.003 0.000 1.060 138 V CA 0.116 62.418 62.300 0.003 0.000 0.989 138 V CB 1.971 33.796 31.823 0.003 0.000 1.041 138 V HN 0.845 nan 8.190 nan 0.000 0.459 139 V N 3.501 123.417 119.914 0.003 0.000 2.223 139 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 139 V C 1.338 177.434 176.094 0.003 0.000 1.045 139 V CA 1.734 64.036 62.300 0.003 0.000 1.000 139 V CB -0.734 31.090 31.823 0.003 0.000 0.635 139 V HN 0.951 nan 8.190 nan 0.000 0.445 140 E N 0.000 120.202 120.200 0.003 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.401 56.400 0.002 0.000 0.976 140 E CB 0.000 29.701 29.700 0.002 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440