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 1ylr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 D N -0.319 120.076 120.400 -0.008 0.000 2.289 2 D HA 0.143 4.780 4.640 -0.006 0.000 0.207 2 D C 1.258 177.550 176.300 -0.013 0.000 0.966 2 D CA 1.375 55.368 54.000 -0.011 0.000 0.868 2 D CB 0.346 41.139 40.800 -0.012 0.000 0.943 2 D HN 0.372 nan 8.370 nan 0.000 0.514 3 I N -0.561 120.003 120.570 -0.011 0.000 4.338 3 I HA 0.086 4.253 4.170 -0.006 0.000 0.315 3 I C 1.360 177.472 176.117 -0.009 0.000 1.262 3 I CA 0.056 61.348 61.300 -0.013 0.000 1.298 3 I CB 0.226 38.218 38.000 -0.013 0.000 1.257 3 I HN -0.127 nan 8.210 nan 0.000 0.444 4 I N 0.380 120.947 120.570 -0.006 0.000 2.226 4 I HA -0.197 3.970 4.170 -0.006 0.000 0.245 4 I C 2.387 178.502 176.117 -0.004 0.000 1.100 4 I CA 1.189 62.487 61.300 -0.003 0.000 1.374 4 I CB -1.619 36.381 38.000 -0.001 0.000 1.057 4 I HN 0.136 nan 8.210 nan 0.000 0.413 5 S N 0.909 116.606 115.700 -0.005 0.000 2.359 5 S HA -0.135 4.332 4.470 -0.006 0.000 0.224 5 S C 2.287 176.885 174.600 -0.004 0.000 1.035 5 S CA 1.303 59.501 58.200 -0.004 0.000 1.018 5 S CB -0.462 62.735 63.200 -0.004 0.000 0.876 5 S HN 0.260 nan 8.310 nan 0.000 0.448 6 V N 2.076 121.985 119.914 -0.008 0.000 2.287 6 V HA -0.246 3.871 4.120 -0.006 0.000 0.248 6 V C 2.667 178.756 176.094 -0.009 0.000 1.053 6 V CA 1.819 64.113 62.300 -0.011 0.000 1.027 6 V CB -1.277 30.534 31.823 -0.021 0.000 0.646 6 V HN 0.562 nan 8.190 nan 0.000 0.447 7 A N -0.479 122.336 122.820 -0.008 0.000 1.933 7 A HA -0.131 4.186 4.320 -0.006 0.000 0.218 7 A C 2.185 179.769 177.584 0.001 0.000 1.175 7 A CA 1.733 53.767 52.037 -0.005 0.000 0.628 7 A CB -0.496 18.503 19.000 -0.002 0.000 0.814 7 A HN 0.524 nan 8.150 nan 0.000 0.444 8 L N -1.495 119.729 121.223 0.001 0.000 2.240 8 L HA -0.060 4.277 4.340 -0.006 0.000 0.211 8 L C 2.262 179.134 176.870 0.002 0.000 1.106 8 L CA 1.163 56.004 54.840 0.002 0.000 0.793 8 L CB -0.180 41.878 42.059 -0.000 0.000 0.927 8 L HN 0.330 nan 8.230 nan 0.000 0.446 9 K N 0.014 120.416 120.400 0.004 0.000 2.348 9 K HA 0.060 4.376 4.320 -0.006 0.000 0.194 9 K C 0.641 177.261 176.600 0.033 0.000 1.052 9 K CA -0.254 56.037 56.287 0.007 0.000 1.004 9 K CB 0.321 32.824 32.500 0.005 0.000 0.873 9 K HN 0.278 nan 8.250 nan 0.000 0.523 10 R N 2.000 122.519 120.500 0.032 0.000 2.784 10 R HA 0.049 4.385 4.340 -0.006 0.000 0.266 10 R C -0.039 176.318 176.300 0.096 0.000 1.044 10 R CA 0.048 56.175 56.100 0.045 0.000 1.151 10 R CB 0.120 30.414 30.300 -0.010 0.000 1.037 10 R HN 0.093 nan 8.270 nan 0.000 0.478 11 H N -1.488 117.533 119.070 -0.082 0.000 3.017 11 H HA 0.265 4.818 4.556 -0.006 0.000 0.346 11 H C -1.530 173.738 175.328 -0.100 0.000 1.286 11 H CA -1.062 54.929 56.048 -0.095 0.000 1.120 11 H CB 1.264 30.946 29.762 -0.134 0.000 1.860 11 H HN 0.574 nan 8.280 nan 0.000 0.542 12 S N 1.560 117.150 115.700 -0.183 0.000 2.422 12 S HA 0.161 4.628 4.470 -0.006 0.000 0.283 12 S C -0.091 174.293 174.600 -0.361 0.000 1.163 12 S CA -0.235 57.826 58.200 -0.233 0.000 1.054 12 S CB -0.047 63.109 63.200 -0.074 0.000 0.967 12 S HN 0.517 nan 8.310 nan 0.000 0.499 13 T N 4.852 119.077 114.554 -0.548 0.000 2.870 13 T HA 0.115 4.462 4.350 -0.006 0.000 0.300 13 T C 1.214 175.679 174.700 -0.390 0.000 0.989 13 T CA -0.319 61.437 62.100 -0.572 0.000 1.139 13 T CB 0.476 68.848 68.868 -0.826 0.000 0.920 13 T HN 0.401 nan 8.240 nan 0.000 0.537 14 K N 1.124 121.297 120.400 -0.378 0.000 2.352 14 K HA 0.401 4.717 4.320 -0.006 0.000 0.194 14 K C 0.471 176.965 176.600 -0.177 0.000 1.038 14 K CA 0.104 56.202 56.287 -0.314 0.000 1.023 14 K CB 0.764 32.860 32.500 -0.673 0.000 0.840 14 K HN 0.648 nan 8.250 nan 0.000 0.519 15 A N 0.719 123.388 122.820 -0.252 0.000 2.517 15 A HA 0.671 4.987 4.320 -0.006 0.000 0.297 15 A C -1.493 175.954 177.584 -0.229 0.000 1.050 15 A CA -0.706 51.273 52.037 -0.095 0.000 0.694 15 A CB 0.755 19.763 19.000 0.013 0.000 1.277 15 A HN 0.016 nan 8.150 nan 0.000 0.400 16 F N 0.853 120.846 119.950 0.071 0.000 2.507 16 F HA 0.464 4.987 4.527 -0.006 0.000 0.327 16 F C 0.349 176.187 175.800 0.064 0.000 1.068 16 F CA -0.281 57.764 58.000 0.074 0.000 0.965 16 F CB 1.759 40.792 39.000 0.055 0.000 1.192 16 F HN 0.573 nan 8.300 nan 0.000 0.476 17 D N 1.799 122.344 120.400 0.242 0.000 2.365 17 D HA 0.292 4.928 4.640 -0.006 0.000 0.237 17 D C 0.787 177.183 176.300 0.161 0.000 1.190 17 D CA 0.002 54.090 54.000 0.147 0.000 0.867 17 D CB 1.508 42.354 40.800 0.078 0.000 1.050 17 D HN 0.626 nan 8.370 nan 0.000 0.491 18 A N 3.079 125.974 122.820 0.125 0.000 2.076 18 A HA -0.166 4.150 4.320 -0.006 0.000 0.220 18 A C 2.053 179.678 177.584 0.069 0.000 1.160 18 A CA 1.755 53.847 52.037 0.091 0.000 0.653 18 A CB -0.392 18.649 19.000 0.067 0.000 0.801 18 A HN 0.599 nan 8.150 nan 0.000 0.455 19 S N -0.657 115.079 115.700 0.059 0.000 2.489 19 S HA 0.033 4.499 4.470 -0.006 0.000 0.228 19 S C 0.735 175.361 174.600 0.044 0.000 0.995 19 S CA 0.347 58.571 58.200 0.039 0.000 0.934 19 S CB -0.156 63.057 63.200 0.022 0.000 0.771 19 S HN 0.501 nan 8.310 nan 0.000 0.522 20 K N 2.219 122.663 120.400 0.073 0.000 2.266 20 K HA 0.326 4.643 4.320 -0.006 0.000 0.274 20 K C -0.588 176.121 176.600 0.183 0.000 1.090 20 K CA -0.425 55.914 56.287 0.086 0.000 0.925 20 K CB 0.703 33.232 32.500 0.049 0.000 1.225 20 K HN 0.101 nan 8.250 nan 0.000 0.458 21 K N 2.179 122.658 120.400 0.131 0.000 2.098 21 K HA 0.305 4.622 4.320 -0.006 0.000 0.258 21 K C 0.179 176.871 176.600 0.153 0.000 0.973 21 K CA -1.109 55.264 56.287 0.144 0.000 0.898 21 K CB 1.049 33.610 32.500 0.102 0.000 1.057 21 K HN 0.228 nan 8.250 nan 0.000 0.447 22 L N 1.562 122.858 121.223 0.121 0.000 2.483 22 L HA -0.009 4.328 4.340 -0.006 0.000 0.276 22 L C 1.135 178.022 176.870 0.028 0.000 1.213 22 L CA 0.654 55.503 54.840 0.015 0.000 0.843 22 L CB -0.155 41.767 42.059 -0.229 0.000 1.107 22 L HN 0.757 nan 8.230 nan 0.000 0.487 23 T N 0.611 115.170 114.554 0.009 0.000 2.856 23 T HA 0.186 4.532 4.350 -0.006 0.000 0.306 23 T C -1.752 172.938 174.700 -0.016 0.000 1.062 23 T CA -1.310 60.792 62.100 0.004 0.000 1.083 23 T CB 0.473 69.340 68.868 -0.002 0.000 0.984 23 T HN 0.470 nan 8.240 nan 0.000 0.542 24 P HA -0.128 nan 4.420 nan 0.000 0.216 24 P C 1.489 178.772 177.300 -0.028 0.000 1.150 24 P CA 1.118 64.215 63.100 -0.005 0.000 0.843 24 P CB 0.077 31.778 31.700 0.002 0.000 0.787 25 E N -0.141 120.041 120.200 -0.031 0.000 2.051 25 E HA -0.242 4.105 4.350 -0.006 0.000 0.192 25 E C 2.022 178.584 176.600 -0.063 0.000 0.991 25 E CA 1.132 57.508 56.400 -0.040 0.000 0.799 25 E CB -0.264 29.416 29.700 -0.033 0.000 0.748 25 E HN 0.268 nan 8.360 nan 0.000 0.449 26 Q N -0.109 119.646 119.800 -0.076 0.000 2.135 26 Q HA -0.160 4.176 4.340 -0.006 0.000 0.204 26 Q C 2.149 178.046 176.000 -0.171 0.000 0.981 26 Q CA 1.454 57.187 55.803 -0.115 0.000 0.856 26 Q CB -0.161 28.510 28.738 -0.112 0.000 0.902 26 Q HN 0.333 nan 8.270 nan 0.000 0.425 27 A N 0.713 123.418 122.820 -0.192 0.000 1.969 27 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 27 A C 1.912 179.424 177.584 -0.120 0.000 1.169 27 A CA 1.622 53.511 52.037 -0.247 0.000 0.635 27 A CB -0.348 18.568 19.000 -0.140 0.000 0.810 27 A HN 0.266 nan 8.150 nan 0.000 0.445 28 E N 0.159 120.312 120.200 -0.077 0.000 2.047 28 E HA -0.181 4.165 4.350 -0.006 0.000 0.191 28 E C 2.158 178.722 176.600 -0.059 0.000 0.987 28 E CA 1.718 58.087 56.400 -0.052 0.000 0.799 28 E CB -0.346 29.332 29.700 -0.036 0.000 0.752 28 E HN 0.699 nan 8.360 nan 0.000 0.449 29 Q N -0.075 119.681 119.800 -0.074 0.000 2.135 29 Q HA -0.147 4.190 4.340 -0.006 0.000 0.204 29 Q C 2.458 178.410 176.000 -0.079 0.000 0.981 29 Q CA 1.824 57.581 55.803 -0.076 0.000 0.856 29 Q CB -0.469 28.214 28.738 -0.091 0.000 0.902 29 Q HN 0.596 nan 8.270 nan 0.000 0.425 30 I N -1.748 118.766 120.570 -0.093 0.000 2.394 30 I HA -0.196 3.971 4.170 -0.006 0.000 0.251 30 I C 1.766 177.883 176.117 0.001 0.000 1.136 30 I CA 1.248 62.532 61.300 -0.026 0.000 1.425 30 I CB -0.216 37.787 38.000 0.005 0.000 1.079 30 I HN -0.035 nan 8.210 nan 0.000 0.425 31 K N 1.147 121.502 120.400 -0.076 0.000 2.057 31 K HA -0.074 4.242 4.320 -0.006 0.000 0.206 31 K C 2.129 178.662 176.600 -0.112 0.000 1.050 31 K CA 1.999 58.202 56.287 -0.140 0.000 0.935 31 K CB -0.381 32.058 32.500 -0.102 0.000 0.715 31 K HN 0.388 nan 8.250 nan 0.000 0.439 32 T N 2.342 116.882 114.554 -0.023 0.000 2.684 32 T HA -0.133 4.214 4.350 -0.006 0.000 0.267 32 T C 1.912 176.669 174.700 0.095 0.000 1.036 32 T CA 1.119 63.270 62.100 0.084 0.000 1.148 32 T CB -0.256 68.640 68.868 0.046 0.000 0.863 32 T HN 0.111 nan 8.240 nan 0.000 0.436 33 L N 0.304 121.539 121.223 0.020 0.000 2.042 33 L HA -0.112 4.225 4.340 -0.006 0.000 0.210 33 L C 2.500 179.344 176.870 -0.043 0.000 1.076 33 L CA 1.239 56.103 54.840 0.039 0.000 0.749 33 L CB -0.649 41.446 42.059 0.059 0.000 0.893 33 L HN 0.267 nan 8.230 nan 0.000 0.432 34 L N -0.824 120.244 121.223 -0.259 0.000 2.017 34 L HA -0.254 4.082 4.340 -0.006 0.000 0.208 34 L C 2.714 179.174 176.870 -0.684 0.000 1.073 34 L CA 1.434 55.782 54.840 -0.820 0.000 0.745 34 L CB -0.576 40.531 42.059 -1.587 0.000 0.894 34 L HN 0.351 nan 8.230 nan 0.000 0.432 35 Q N -0.413 119.161 119.800 -0.377 0.000 2.084 35 Q HA -0.216 4.121 4.340 -0.006 0.000 0.202 35 Q C 1.716 177.605 176.000 -0.185 0.000 0.978 35 Q CA 1.771 57.445 55.803 -0.215 0.000 0.844 35 Q CB -0.057 28.536 28.738 -0.241 0.000 0.898 35 Q HN 0.528 nan 8.270 nan 0.000 0.426 36 Y N 0.239 120.541 120.300 0.004 0.000 2.466 36 Y HA 0.216 4.762 4.550 -0.006 0.000 0.272 36 Y C 0.745 176.699 175.900 0.090 0.000 1.169 36 Y CA -0.225 57.911 58.100 0.060 0.000 1.285 36 Y CB 0.674 39.146 38.460 0.019 0.000 1.078 36 Y HN -0.010 nan 8.280 nan 0.000 0.523 37 S N 2.518 118.311 115.700 0.155 0.000 2.558 37 S HA 0.041 4.508 4.470 -0.006 0.000 0.291 37 S C -2.006 172.794 174.600 0.334 0.000 1.306 37 S CA -1.311 56.996 58.200 0.178 0.000 1.056 37 S CB 0.290 63.507 63.200 0.028 0.000 0.836 37 S HN 0.107 nan 8.310 nan 0.000 0.504 38 P HA 0.357 nan 4.420 nan 0.000 0.275 38 P C -1.132 176.351 177.300 0.305 0.000 1.266 38 P CA -0.453 62.792 63.100 0.242 0.000 0.793 38 P CB 0.754 32.547 31.700 0.155 0.000 1.074 39 S N -2.297 113.494 115.700 0.153 0.000 2.565 39 S HA 0.296 4.763 4.470 -0.006 0.000 0.274 39 S C -0.623 173.955 174.600 -0.035 0.000 1.144 39 S CA -0.864 57.355 58.200 0.032 0.000 0.849 39 S CB 0.586 63.669 63.200 -0.194 0.000 1.103 39 S HN 0.444 nan 8.310 nan 0.000 0.455 40 S N 2.065 117.723 115.700 -0.070 0.000 2.544 40 S HA 0.349 4.816 4.470 -0.006 0.000 0.290 40 S C 1.339 175.929 174.600 -0.017 0.000 1.276 40 S CA 1.242 59.436 58.200 -0.009 0.000 1.075 40 S CB -1.032 62.261 63.200 0.155 0.000 0.849 40 S HN 2.505 nan 8.310 nan 0.000 0.494 41 T N 2.021 116.560 114.554 -0.025 0.000 4.386 41 T HA -0.317 4.030 4.350 -0.006 0.000 0.320 41 T C 0.347 175.056 174.700 0.016 0.000 0.916 41 T CA 1.563 63.671 62.100 0.012 0.000 2.028 41 T CB -2.760 66.173 68.868 0.109 0.000 1.935 41 T HN 1.317 nan 8.240 nan 0.000 0.894 42 N N -0.174 118.514 118.700 -0.019 0.000 2.708 42 N HA -0.247 4.489 4.740 -0.006 0.000 0.249 42 N C 1.088 176.537 175.510 -0.101 0.000 1.097 42 N CA 1.910 54.935 53.050 -0.042 0.000 0.710 42 N CB -1.435 37.050 38.487 -0.003 0.000 1.032 42 N HN 1.245 nan 8.380 nan 0.000 0.551 43 S N -0.945 114.666 115.700 -0.148 0.000 2.447 43 S HA -0.153 4.314 4.470 -0.006 0.000 0.233 43 S C 0.695 175.163 174.600 -0.221 0.000 1.006 43 S CA 1.092 59.209 58.200 -0.139 0.000 0.957 43 S CB -0.218 62.849 63.200 -0.223 0.000 0.773 43 S HN 0.525 nan 8.310 nan 0.000 0.507 44 Q N 1.358 120.785 119.800 -0.621 0.000 2.423 44 Q HA -0.108 4.228 4.340 -0.006 0.000 0.332 44 Q C -2.296 173.085 176.000 -1.033 0.000 1.355 44 Q CA 0.491 55.510 55.803 -1.307 0.000 0.947 44 Q CB -1.549 26.838 28.738 -0.585 0.000 1.189 44 Q HN 0.588 nan 8.270 nan 0.000 0.418 45 P HA 0.052 nan 4.420 nan 0.000 0.218 45 P C -0.986 176.143 177.300 -0.286 0.000 1.793 45 P CA 0.283 63.069 63.100 -0.525 0.000 0.941 45 P CB -0.710 30.696 31.700 -0.490 0.000 1.919 46 W N -0.343 120.899 121.300 -0.098 0.000 3.075 46 W HA 0.685 5.342 4.660 -0.004 0.000 0.334 46 W C -1.782 174.486 176.519 -0.419 0.000 1.243 46 W CA -1.491 55.704 57.345 -0.249 0.000 1.170 46 W CB 0.230 29.484 29.460 -0.343 0.000 1.452 46 W HN 0.005 nan 8.180 nan 0.000 0.572 47 H N 0.146 118.890 119.070 -0.544 0.000 2.851 47 H HA 0.702 5.254 4.556 -0.006 0.000 0.372 47 H C -1.802 172.888 175.328 -1.063 0.000 1.158 47 H CA -1.093 54.447 56.048 -0.846 0.000 1.159 47 H CB 1.558 30.667 29.762 -1.088 0.000 1.757 47 H HN 0.285 nan 8.280 nan 0.000 0.546 48 F N 3.930 123.469 119.950 -0.686 0.000 2.520 48 F HA 0.462 4.985 4.527 -0.006 0.000 0.322 48 F C -0.452 175.045 175.800 -0.504 0.000 1.103 48 F CA -0.822 56.804 58.000 -0.623 0.000 0.926 48 F CB 1.287 39.858 39.000 -0.716 0.000 1.154 48 F HN 0.276 nan 8.300 nan 0.000 0.453 49 I N 3.603 124.004 120.570 -0.280 0.000 2.355 49 I HA 0.405 4.571 4.170 -0.006 0.000 0.288 49 I C -0.932 175.010 176.117 -0.292 0.000 0.999 49 I CA -0.858 60.262 61.300 -0.300 0.000 1.163 49 I CB 1.548 39.244 38.000 -0.506 0.000 1.316 49 I HN 0.239 nan 8.210 nan 0.000 0.454 50 V N 6.177 125.964 119.914 -0.213 0.000 2.311 50 V HA 0.505 4.621 4.120 -0.006 0.000 0.275 50 V C 0.451 176.462 176.094 -0.138 0.000 1.022 50 V CA -0.528 61.670 62.300 -0.170 0.000 0.830 50 V CB 1.231 32.985 31.823 -0.114 0.000 1.012 50 V HN 0.813 nan 8.190 nan 0.000 0.452 51 A N 3.738 126.464 122.820 -0.155 0.000 2.252 51 A HA 0.647 4.964 4.320 -0.006 0.000 0.309 51 A C 0.874 178.322 177.584 -0.227 0.000 1.285 51 A CA 0.188 52.141 52.037 -0.140 0.000 0.900 51 A CB 0.820 19.759 19.000 -0.101 0.000 1.157 51 A HN 1.003 nan 8.150 nan 0.000 0.536 52 S N 0.927 116.460 115.700 -0.278 0.000 2.628 52 S HA 0.096 4.563 4.470 -0.006 0.000 0.246 52 S C 0.880 175.325 174.600 -0.258 0.000 1.062 52 S CA 0.619 58.536 58.200 -0.472 0.000 1.028 52 S CB -0.596 62.133 63.200 -0.786 0.000 0.985 52 S HN 1.094 nan 8.310 nan 0.000 0.551 53 T N 0.772 115.237 114.554 -0.149 0.000 2.899 53 T HA 0.395 4.741 4.350 -0.006 0.000 0.295 53 T C 0.849 175.507 174.700 -0.070 0.000 1.033 53 T CA -0.441 61.606 62.100 -0.088 0.000 1.084 53 T CB 0.839 69.676 68.868 -0.052 0.000 0.979 53 T HN -0.020 nan 8.240 nan 0.000 0.532 54 E N 0.867 121.038 120.200 -0.050 0.000 2.118 54 E HA -0.169 4.178 4.350 -0.006 0.000 0.195 54 E C 1.846 178.431 176.600 -0.025 0.000 0.992 54 E CA 1.349 57.728 56.400 -0.035 0.000 0.804 54 E CB -0.232 29.454 29.700 -0.023 0.000 0.741 54 E HN 0.947 nan 8.360 nan 0.000 0.458 55 E N 0.243 120.430 120.200 -0.022 0.000 2.106 55 E HA -0.110 4.236 4.350 -0.006 0.000 0.192 55 E C 2.087 178.684 176.600 -0.005 0.000 0.984 55 E CA 1.011 57.401 56.400 -0.016 0.000 0.806 55 E CB -0.155 29.534 29.700 -0.019 0.000 0.750 55 E HN 0.239 nan 8.360 nan 0.000 0.458 56 G N 1.354 110.156 108.800 0.003 0.000 2.421 56 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.216 56 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.216 56 G C 1.562 176.496 174.900 0.057 0.000 1.171 56 G CA 0.791 45.921 45.100 0.050 0.000 0.775 56 G HN 0.174 nan 8.290 nan 0.000 0.543 57 K N 0.608 121.004 120.400 -0.007 0.000 2.103 57 K HA -0.014 4.303 4.320 -0.006 0.000 0.207 57 K C 2.917 179.521 176.600 0.007 0.000 1.048 57 K CA 1.001 57.276 56.287 -0.020 0.000 0.930 57 K CB -0.226 32.239 32.500 -0.058 0.000 0.716 57 K HN 0.277 nan 8.250 nan 0.000 0.444 58 A N 1.633 124.457 122.820 0.006 0.000 1.933 58 A HA -0.181 4.136 4.320 -0.006 0.000 0.218 58 A C 2.054 179.649 177.584 0.018 0.000 1.175 58 A CA 1.295 53.337 52.037 0.008 0.000 0.628 58 A CB -0.369 18.630 19.000 -0.003 0.000 0.814 58 A HN 0.221 nan 8.150 nan 0.000 0.444 59 R N -0.678 119.837 120.500 0.025 0.000 2.081 59 R HA -0.090 4.247 4.340 -0.006 0.000 0.235 59 R C 2.028 178.403 176.300 0.126 0.000 1.131 59 R CA 1.495 57.600 56.100 0.010 0.000 0.960 59 R CB -0.598 29.648 30.300 -0.089 0.000 0.856 59 R HN 0.399 nan 8.270 nan 0.000 0.436 60 V N 1.062 121.097 119.914 0.201 0.000 2.343 60 V HA -0.233 3.884 4.120 -0.006 0.000 0.247 60 V C 2.406 178.541 176.094 0.067 0.000 1.051 60 V CA 1.957 64.349 62.300 0.154 0.000 1.036 60 V CB -0.740 31.095 31.823 0.020 0.000 0.654 60 V HN 0.413 nan 8.190 nan 0.000 0.451 61 A N -0.583 122.263 122.820 0.043 0.000 2.070 61 A HA -0.220 4.097 4.320 -0.006 0.000 0.220 61 A C 2.237 179.855 177.584 0.056 0.000 1.159 61 A CA 1.626 53.685 52.037 0.038 0.000 0.656 61 A CB -0.486 18.530 19.000 0.027 0.000 0.800 61 A HN 0.553 nan 8.150 nan 0.000 0.453 62 K N 0.431 120.865 120.400 0.057 0.000 2.211 62 K HA -0.152 4.165 4.320 -0.006 0.000 0.204 62 K C 2.213 178.869 176.600 0.094 0.000 1.047 62 K CA 1.549 57.871 56.287 0.058 0.000 0.935 62 K CB -0.184 32.337 32.500 0.035 0.000 0.728 62 K HN 0.709 nan 8.250 nan 0.000 0.452 63 S N 0.405 116.181 115.700 0.127 0.000 2.481 63 S HA -0.001 4.465 4.470 -0.006 0.000 0.231 63 S C 1.188 175.925 174.600 0.229 0.000 0.996 63 S CA 0.436 58.754 58.200 0.195 0.000 0.942 63 S CB 0.043 63.402 63.200 0.265 0.000 0.768 63 S HN 0.195 nan 8.310 nan 0.000 0.520 64 A N 1.445 124.373 122.820 0.180 0.000 3.056 64 A HA 0.766 5.083 4.320 -0.006 0.000 0.274 64 A C 0.425 178.114 177.584 0.175 0.000 1.661 64 A CA -0.105 52.061 52.037 0.214 0.000 1.363 64 A CB -1.005 18.090 19.000 0.157 0.000 1.139 64 A HN 0.780 nan 8.150 nan 0.000 0.598 65 A N 0.292 123.241 122.820 0.216 0.000 2.387 65 A HA 0.925 5.241 4.320 -0.006 0.000 0.303 65 A C 1.039 178.654 177.584 0.052 0.000 1.145 65 A CA 0.112 52.210 52.037 0.102 0.000 0.801 65 A CB 0.456 19.505 19.000 0.082 0.000 1.342 65 A HN 2.350 nan 8.150 nan 0.000 0.440 66 G N 0.830 109.608 108.800 -0.037 0.000 2.602 66 G HA2 -0.395 3.561 3.960 -0.006 0.000 0.310 66 G HA3 -0.395 3.561 3.960 -0.006 0.000 0.310 66 G C 0.745 175.530 174.900 -0.192 0.000 1.183 66 G CA 1.042 46.077 45.100 -0.108 0.000 0.979 66 G HN 1.020 nan 8.290 nan 0.000 0.545 67 N N 0.076 118.544 118.700 -0.387 0.000 2.519 67 N HA 0.031 4.767 4.740 -0.006 0.000 0.186 67 N C 1.196 176.477 175.510 -0.381 0.000 1.062 67 N CA 1.329 54.104 53.050 -0.458 0.000 0.910 67 N CB -0.091 38.003 38.487 -0.654 0.000 0.958 67 N HN 0.506 nan 8.380 nan 0.000 0.445 68 Y N -1.042 119.279 120.300 0.035 0.000 2.584 68 Y HA 0.218 4.765 4.550 -0.006 0.000 0.254 68 Y C 1.604 177.518 175.900 0.023 0.000 1.177 68 Y CA -0.676 57.463 58.100 0.065 0.000 1.216 68 Y CB -0.387 38.128 38.460 0.091 0.000 1.172 68 Y HN -0.129 nan 8.280 nan 0.000 0.529 69 V N -0.029 119.879 119.914 -0.010 0.000 2.453 69 V HA -0.289 3.828 4.120 -0.006 0.000 0.252 69 V C 1.188 177.135 176.094 -0.245 0.000 1.068 69 V CA 2.037 64.216 62.300 -0.203 0.000 1.070 69 V CB -0.426 31.120 31.823 -0.462 0.000 0.664 69 V HN 0.323 nan 8.190 nan 0.000 0.461 70 F N 0.702 120.731 119.950 0.133 0.000 2.676 70 F HA 0.308 4.831 4.527 -0.006 0.000 0.300 70 F C 1.572 177.462 175.800 0.150 0.000 1.160 70 F CA -0.001 58.077 58.000 0.130 0.000 1.401 70 F CB -0.546 38.526 39.000 0.120 0.000 1.037 70 F HN 0.237 nan 8.300 nan 0.000 0.522 71 N N -0.223 118.630 118.700 0.256 0.000 2.205 71 N HA 0.010 4.746 4.740 -0.006 0.000 0.201 71 N C 1.572 177.176 175.510 0.157 0.000 1.128 71 N CA 0.238 53.415 53.050 0.211 0.000 0.867 71 N CB 0.144 38.753 38.487 0.203 0.000 0.996 71 N HN 0.388 nan 8.380 nan 0.000 0.503 72 E N 0.851 121.128 120.200 0.127 0.000 2.047 72 E HA -0.043 4.303 4.350 -0.006 0.000 0.191 72 E C 1.635 178.294 176.600 0.097 0.000 0.987 72 E CA 0.734 57.187 56.400 0.088 0.000 0.799 72 E CB 0.164 29.893 29.700 0.049 0.000 0.752 72 E HN 0.186 nan 8.360 nan 0.000 0.449 73 R N 1.061 121.640 120.500 0.133 0.000 2.096 73 R HA -0.121 4.215 4.340 -0.006 0.000 0.235 73 R C 2.191 178.588 176.300 0.162 0.000 1.127 73 R CA 1.009 57.194 56.100 0.141 0.000 0.968 73 R CB -0.247 30.155 30.300 0.170 0.000 0.861 73 R HN 0.138 nan 8.270 nan 0.000 0.440 74 K N 0.272 120.792 120.400 0.201 0.000 2.044 74 K HA -0.122 4.195 4.320 -0.006 0.000 0.210 74 K C 2.168 178.801 176.600 0.055 0.000 1.049 74 K CA 1.763 58.211 56.287 0.267 0.000 0.927 74 K CB -0.141 32.524 32.500 0.276 0.000 0.713 74 K HN 0.154 nan 8.250 nan 0.000 0.443 75 M N 0.285 119.900 119.600 0.026 0.000 2.319 75 M HA -0.101 4.376 4.480 -0.006 0.000 0.265 75 M C 1.863 178.128 176.300 -0.059 0.000 1.068 75 M CA 1.286 56.556 55.300 -0.048 0.000 1.118 75 M CB -0.106 32.479 32.600 -0.024 0.000 1.395 75 M HN 0.109 nan 8.290 nan 0.000 0.435 76 L N -0.731 120.485 121.223 -0.012 0.000 2.253 76 L HA -0.050 4.287 4.340 -0.006 0.000 0.205 76 L C 1.684 178.543 176.870 -0.019 0.000 1.078 76 L CA 0.550 55.384 54.840 -0.011 0.000 0.805 76 L CB -0.311 41.761 42.059 0.022 0.000 0.963 76 L HN 0.148 nan 8.230 nan 0.000 0.459 77 D N 0.663 121.071 120.400 0.014 0.000 2.289 77 D HA 0.077 4.713 4.640 -0.006 0.000 0.207 77 D C 1.047 177.336 176.300 -0.020 0.000 0.966 77 D CA 0.448 54.482 54.000 0.056 0.000 0.868 77 D CB 0.073 40.978 40.800 0.175 0.000 0.943 77 D HN 0.196 nan 8.370 nan 0.000 0.514 78 A N 0.533 123.174 122.820 -0.298 0.000 2.425 78 A HA 0.154 4.470 4.320 -0.006 0.000 0.242 78 A C 1.664 179.108 177.584 -0.234 0.000 1.077 78 A CA 0.199 51.878 52.037 -0.596 0.000 0.781 78 A CB 0.718 19.012 19.000 -1.176 0.000 1.020 78 A HN 0.052 nan 8.150 nan 0.000 0.494 79 S N 0.486 116.120 115.700 -0.110 0.000 2.348 79 S HA -0.100 4.366 4.470 -0.006 0.000 0.221 79 S C 0.561 175.181 174.600 0.033 0.000 1.033 79 S CA 1.623 59.854 58.200 0.051 0.000 1.010 79 S CB -0.388 62.928 63.200 0.194 0.000 0.891 79 S HN 0.813 nan 8.310 nan 0.000 0.442 80 H N -1.308 117.673 119.070 -0.149 0.000 2.679 80 H HA 0.637 5.189 4.556 -0.006 0.000 0.360 80 H C -1.325 173.908 175.328 -0.158 0.000 1.105 80 H CA -0.523 55.450 56.048 -0.125 0.000 1.196 80 H CB 1.917 31.627 29.762 -0.087 0.000 1.636 80 H HN 0.023 nan 8.280 nan 0.000 0.531 81 V N 3.852 123.722 119.914 -0.073 0.000 2.443 81 V HA 0.300 4.417 4.120 -0.006 0.000 0.293 81 V C -0.567 175.438 176.094 -0.148 0.000 1.021 81 V CA -0.777 61.451 62.300 -0.119 0.000 0.848 81 V CB 1.783 33.516 31.823 -0.150 0.000 0.998 81 V HN 0.510 nan 8.190 nan 0.000 0.424 82 V N 5.804 125.621 119.914 -0.162 0.000 2.370 82 V HA 0.402 4.518 4.120 -0.006 0.000 0.279 82 V C -0.007 175.907 176.094 -0.299 0.000 1.029 82 V CA -0.580 61.531 62.300 -0.316 0.000 0.870 82 V CB 1.817 33.311 31.823 -0.550 0.000 0.984 82 V HN 0.607 nan 8.190 nan 0.000 0.451 83 V N 5.905 125.609 119.914 -0.350 0.000 2.364 83 V HA 0.396 4.512 4.120 -0.006 0.000 0.272 83 V C -0.299 175.628 176.094 -0.279 0.000 1.036 83 V CA -0.330 61.794 62.300 -0.293 0.000 0.880 83 V CB 0.794 32.398 31.823 -0.366 0.000 0.991 83 V HN 0.642 nan 8.190 nan 0.000 0.460 84 F N 3.699 123.519 119.950 -0.216 0.000 2.404 84 F HA 0.453 4.977 4.527 -0.006 0.000 0.358 84 F C 0.576 176.297 175.800 -0.131 0.000 1.120 84 F CA -0.174 57.732 58.000 -0.156 0.000 1.144 84 F CB 0.835 39.721 39.000 -0.190 0.000 1.133 84 F HN 0.416 nan 8.300 nan 0.000 0.495 85 C N 2.791 122.071 119.300 -0.034 0.000 2.507 85 C HA 0.878 5.334 4.460 -0.006 0.000 0.319 85 C C 0.257 175.295 174.990 0.080 0.000 1.208 85 C CA -1.011 58.018 59.018 0.019 0.000 1.619 85 C CB 0.786 28.498 27.740 -0.045 0.000 2.230 85 C HN 0.910 nan 8.230 nan 0.000 0.492 86 A N 2.191 125.090 122.820 0.131 0.000 2.312 86 A HA 0.642 4.959 4.320 -0.006 0.000 0.328 86 A C -0.267 177.365 177.584 0.079 0.000 1.158 86 A CA -0.533 51.568 52.037 0.107 0.000 0.821 86 A CB 0.432 19.475 19.000 0.071 0.000 1.170 86 A HN 0.895 nan 8.150 nan 0.000 0.490 87 K N 0.434 120.775 120.400 -0.097 0.000 2.414 87 K HA 0.151 4.468 4.320 -0.006 0.000 0.272 87 K C 1.102 177.551 176.600 -0.252 0.000 0.993 87 K CA 0.796 56.847 56.287 -0.393 0.000 0.964 87 K CB 0.462 32.596 32.500 -0.611 0.000 0.925 87 K HN 0.832 nan 8.250 nan 0.000 0.487 88 T N -1.493 112.894 114.554 -0.277 0.000 3.057 88 T HA 0.255 4.601 4.350 -0.006 0.000 0.254 88 T C 0.402 175.024 174.700 -0.130 0.000 1.094 88 T CA -0.092 61.917 62.100 -0.152 0.000 1.088 88 T CB 0.328 69.119 68.868 -0.129 0.000 0.934 88 T HN 0.541 nan 8.240 nan 0.000 0.497 89 A N 0.828 123.537 122.820 -0.186 0.000 2.589 89 A HA 0.744 5.060 4.320 -0.006 0.000 0.296 89 A C -1.203 176.288 177.584 -0.156 0.000 1.062 89 A CA -0.992 50.973 52.037 -0.119 0.000 0.686 89 A CB 1.434 20.381 19.000 -0.089 0.000 1.282 89 A HN 0.235 nan 8.150 nan 0.000 0.404 90 M N 3.511 123.076 119.600 -0.059 0.000 2.152 90 M HA 0.312 4.788 4.480 -0.006 0.000 0.354 90 M C -0.593 175.729 176.300 0.036 0.000 1.173 90 M CA -1.023 54.261 55.300 -0.027 0.000 1.110 90 M CB -0.219 32.443 32.600 0.103 0.000 1.366 90 M HN 0.703 nan 8.290 nan 0.000 0.415 91 D N 1.900 122.318 120.400 0.031 0.000 2.348 91 D HA 0.149 4.785 4.640 -0.006 0.000 0.249 91 D C -0.307 176.069 176.300 0.126 0.000 1.110 91 D CA -0.417 53.623 54.000 0.066 0.000 0.967 91 D CB 0.857 41.684 40.800 0.045 0.000 1.139 91 D HN 0.417 nan 8.370 nan 0.000 0.466 92 D N 0.288 120.744 120.400 0.094 0.000 2.178 92 D HA -0.106 4.531 4.640 -0.006 0.000 0.202 92 D C 2.085 178.447 176.300 0.103 0.000 0.974 92 D CA 0.567 54.623 54.000 0.094 0.000 0.841 92 D CB -0.035 40.802 40.800 0.062 0.000 0.953 92 D HN 0.213 nan 8.370 nan 0.000 0.478 93 V N 0.389 120.368 119.914 0.109 0.000 2.332 93 V HA -0.216 3.900 4.120 -0.006 0.000 0.248 93 V C 2.163 178.340 176.094 0.138 0.000 1.055 93 V CA 1.313 63.677 62.300 0.105 0.000 1.038 93 V CB -0.442 31.445 31.823 0.106 0.000 0.651 93 V HN 0.427 nan 8.190 nan 0.000 0.450 94 W N 0.265 121.563 121.300 -0.003 0.000 2.358 94 W HA -0.149 4.506 4.660 -0.008 0.000 0.303 94 W C 2.209 178.727 176.519 -0.002 0.000 1.208 94 W CA 1.596 58.935 57.345 -0.010 0.000 1.274 94 W CB -0.210 29.230 29.460 -0.033 0.000 1.138 94 W HN 0.251 nan 8.180 nan 0.000 0.515 95 L N 0.570 121.911 121.223 0.198 0.000 2.042 95 L HA -0.270 4.067 4.340 -0.006 0.000 0.210 95 L C 2.608 179.492 176.870 0.024 0.000 1.076 95 L CA 1.714 56.621 54.840 0.113 0.000 0.749 95 L CB -0.992 41.151 42.059 0.141 0.000 0.893 95 L HN -0.107 nan 8.230 nan 0.000 0.432 96 K N 0.348 120.759 120.400 0.018 0.000 2.097 96 K HA -0.211 4.106 4.320 -0.006 0.000 0.205 96 K C 2.203 178.767 176.600 -0.059 0.000 1.050 96 K CA 1.136 57.418 56.287 -0.007 0.000 0.938 96 K CB -0.058 32.446 32.500 0.006 0.000 0.718 96 K HN 0.067 nan 8.250 nan 0.000 0.442 97 L N 0.968 122.112 121.223 -0.131 0.000 2.013 97 L HA -0.204 4.132 4.340 -0.006 0.000 0.212 97 L C 2.086 178.811 176.870 -0.242 0.000 1.073 97 L CA 1.474 56.175 54.840 -0.231 0.000 0.753 97 L CB -0.394 41.406 42.059 -0.432 0.000 0.890 97 L HN -0.014 nan 8.230 nan 0.000 0.432 98 V N -1.682 118.067 119.914 -0.276 0.000 2.295 98 V HA -0.256 3.861 4.120 -0.006 0.000 0.246 98 V C 2.427 178.494 176.094 -0.046 0.000 1.049 98 V CA 1.687 63.870 62.300 -0.196 0.000 1.024 98 V CB -0.436 31.290 31.823 -0.162 0.000 0.648 98 V HN 0.396 nan 8.190 nan 0.000 0.447 99 V N 0.056 119.980 119.914 0.016 0.000 2.515 99 V HA -0.208 3.908 4.120 -0.006 0.000 0.250 99 V C 2.168 178.354 176.094 0.153 0.000 1.058 99 V CA 2.268 64.647 62.300 0.132 0.000 1.064 99 V CB -0.424 31.457 31.823 0.096 0.000 0.675 99 V HN 0.587 nan 8.190 nan 0.000 0.461 100 D N -0.660 119.771 120.400 0.053 0.000 2.144 100 D HA -0.168 4.469 4.640 -0.006 0.000 0.200 100 D C 2.084 178.402 176.300 0.031 0.000 0.978 100 D CA 1.408 55.436 54.000 0.047 0.000 0.833 100 D CB -0.148 40.655 40.800 0.004 0.000 0.961 100 D HN 0.501 nan 8.370 nan 0.000 0.470 101 Q N 1.145 120.935 119.800 -0.016 0.000 2.084 101 Q HA -0.131 4.206 4.340 -0.006 0.000 0.202 101 Q C 1.762 177.745 176.000 -0.029 0.000 0.978 101 Q CA 1.420 57.201 55.803 -0.037 0.000 0.844 101 Q CB -0.085 28.603 28.738 -0.083 0.000 0.898 101 Q HN 0.310 nan 8.270 nan 0.000 0.426 102 E N -0.144 120.047 120.200 -0.014 0.000 2.118 102 E HA -0.206 4.140 4.350 -0.006 0.000 0.195 102 E C 1.530 178.021 176.600 -0.181 0.000 0.992 102 E CA 1.205 57.536 56.400 -0.114 0.000 0.804 102 E CB -0.125 29.510 29.700 -0.107 0.000 0.741 102 E HN 0.453 nan 8.360 nan 0.000 0.458 103 D N 0.428 120.874 120.400 0.077 0.000 2.097 103 D HA -0.096 4.541 4.640 -0.006 0.000 0.197 103 D C 1.915 178.241 176.300 0.043 0.000 0.984 103 D CA 1.420 55.520 54.000 0.168 0.000 0.826 103 D CB -0.105 40.881 40.800 0.310 0.000 0.973 103 D HN 0.114 nan 8.370 nan 0.000 0.460 104 A N 0.318 123.153 122.820 0.025 0.000 1.940 104 A HA -0.176 4.141 4.320 -0.006 0.000 0.219 104 A C 1.757 179.332 177.584 -0.016 0.000 1.176 104 A CA 1.853 53.893 52.037 0.005 0.000 0.631 104 A CB -0.456 18.544 19.000 -0.001 0.000 0.814 104 A HN 0.199 nan 8.150 nan 0.000 0.446 105 D N -1.538 118.837 120.400 -0.042 0.000 2.340 105 D HA 0.266 4.903 4.640 -0.006 0.000 0.220 105 D C 1.254 177.509 176.300 -0.075 0.000 1.039 105 D CA 1.053 55.023 54.000 -0.050 0.000 0.866 105 D CB 0.093 40.860 40.800 -0.054 0.000 0.913 105 D HN 0.616 nan 8.370 nan 0.000 0.523 106 G N 1.524 110.270 108.800 -0.090 0.000 2.132 106 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.228 106 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.228 106 G C 1.080 175.886 174.900 -0.157 0.000 1.000 106 G CA -0.101 44.949 45.100 -0.084 0.000 0.693 106 G HN 0.322 nan 8.290 nan 0.000 0.515 107 R N -1.058 119.234 120.500 -0.346 0.000 2.276 107 R HA 0.250 4.586 4.340 -0.006 0.000 0.203 107 R C 0.143 176.118 176.300 -0.542 0.000 1.017 107 R CA 0.550 56.349 56.100 -0.501 0.000 1.010 107 R CB 0.100 29.990 30.300 -0.684 0.000 0.900 107 R HN 0.452 nan 8.270 nan 0.000 0.469 108 F N -1.091 118.865 119.950 0.010 0.000 2.467 108 F HA 0.362 4.885 4.527 -0.006 0.000 0.336 108 F C 0.937 176.742 175.800 0.008 0.000 1.123 108 F CA -0.966 57.040 58.000 0.010 0.000 0.964 108 F CB 1.679 40.684 39.000 0.009 0.000 1.136 108 F HN -0.165 nan 8.300 nan 0.000 0.447 109 A N 1.734 124.666 122.820 0.186 0.000 2.016 109 A HA 0.132 4.449 4.320 -0.006 0.000 0.217 109 A C 0.894 178.533 177.584 0.092 0.000 1.162 109 A CA 1.340 53.439 52.037 0.104 0.000 0.662 109 A CB -0.377 18.666 19.000 0.073 0.000 0.812 109 A HN 0.719 nan 8.150 nan 0.000 0.450 110 T N -6.302 108.314 114.554 0.103 0.000 2.864 110 T HA 0.519 4.865 4.350 -0.006 0.000 0.299 110 T C -2.612 172.104 174.700 0.027 0.000 1.166 110 T CA -1.303 60.830 62.100 0.054 0.000 1.007 110 T CB 1.748 70.635 68.868 0.031 0.000 1.219 110 T HN -0.128 nan 8.240 nan 0.000 0.506 111 P HA -0.117 nan 4.420 nan 0.000 0.218 111 P C 1.410 178.661 177.300 -0.080 0.000 1.148 111 P CA 1.196 64.271 63.100 -0.041 0.000 0.822 111 P CB 0.089 31.775 31.700 -0.024 0.000 0.784 112 E N 0.458 120.627 120.200 -0.051 0.000 2.110 112 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 112 E C 2.058 178.606 176.600 -0.086 0.000 0.988 112 E CA 1.541 57.907 56.400 -0.057 0.000 0.804 112 E CB -1.397 28.287 29.700 -0.027 0.000 0.745 112 E HN 0.210 nan 8.360 nan 0.000 0.458 113 A N 2.070 124.848 122.820 -0.071 0.000 1.902 113 A HA -0.193 4.124 4.320 -0.006 0.000 0.217 113 A C 2.237 179.602 177.584 -0.365 0.000 1.181 113 A CA 1.904 53.899 52.037 -0.071 0.000 0.623 113 A CB -0.509 18.546 19.000 0.092 0.000 0.818 113 A HN 0.248 nan 8.150 nan 0.000 0.443 114 K N -0.264 119.770 120.400 -0.610 0.000 2.026 114 K HA -0.078 4.239 4.320 -0.006 0.000 0.208 114 K C 2.136 178.381 176.600 -0.592 0.000 1.048 114 K CA 1.257 56.841 56.287 -1.173 0.000 0.929 114 K CB -0.344 31.724 32.500 -0.721 0.000 0.713 114 K HN 0.342 nan 8.250 nan 0.000 0.439 115 A N 0.972 123.607 122.820 -0.308 0.000 1.933 115 A HA -0.085 4.231 4.320 -0.006 0.000 0.218 115 A C 2.303 179.809 177.584 -0.130 0.000 1.175 115 A CA 1.810 53.745 52.037 -0.170 0.000 0.628 115 A CB -0.745 18.191 19.000 -0.106 0.000 0.814 115 A HN 0.496 nan 8.150 nan 0.000 0.444 116 A N 0.124 122.866 122.820 -0.130 0.000 1.930 116 A HA -0.193 4.123 4.320 -0.006 0.000 0.217 116 A C 2.076 179.634 177.584 -0.043 0.000 1.175 116 A CA 1.651 53.647 52.037 -0.068 0.000 0.627 116 A CB -0.652 18.321 19.000 -0.046 0.000 0.815 116 A HN 0.654 nan 8.150 nan 0.000 0.443 117 N N 0.027 118.670 118.700 -0.096 0.000 2.106 117 N HA -0.206 4.531 4.740 -0.006 0.000 0.188 117 N C 1.545 177.072 175.510 0.029 0.000 1.029 117 N CA 1.891 54.942 53.050 0.001 0.000 0.848 117 N CB -0.266 38.236 38.487 0.025 0.000 1.007 117 N HN 0.496 nan 8.380 nan 0.000 0.423 118 D N 0.606 120.980 120.400 -0.044 0.000 2.123 118 D HA -0.172 4.465 4.640 -0.006 0.000 0.196 118 D C 2.133 178.468 176.300 0.058 0.000 0.992 118 D CA 1.279 55.285 54.000 0.011 0.000 0.833 118 D CB -0.058 40.721 40.800 -0.035 0.000 0.954 118 D HN 0.277 nan 8.370 nan 0.000 0.455 119 K N -0.463 119.959 120.400 0.036 0.000 2.026 119 K HA -0.087 4.229 4.320 -0.006 0.000 0.208 119 K C 2.213 178.890 176.600 0.128 0.000 1.048 119 K CA 1.526 57.851 56.287 0.064 0.000 0.929 119 K CB -0.519 31.994 32.500 0.022 0.000 0.713 119 K HN 0.209 nan 8.250 nan 0.000 0.439 120 G N 1.175 110.048 108.800 0.123 0.000 2.440 120 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.218 120 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.218 120 G C 1.601 176.740 174.900 0.398 0.000 1.154 120 G CA 0.914 46.139 45.100 0.208 0.000 0.767 120 G HN 0.352 nan 8.290 nan 0.000 0.552 121 R N 0.328 121.009 120.500 0.302 0.000 2.073 121 R HA -0.075 4.262 4.340 -0.006 0.000 0.234 121 R C 2.492 178.996 176.300 0.341 0.000 1.134 121 R CA 1.782 58.083 56.100 0.335 0.000 0.952 121 R CB -0.211 30.225 30.300 0.227 0.000 0.850 121 R HN 0.265 nan 8.270 nan 0.000 0.433 122 K N 0.113 120.658 120.400 0.242 0.000 2.097 122 K HA -0.171 4.146 4.320 -0.006 0.000 0.206 122 K C 1.715 178.411 176.600 0.160 0.000 1.049 122 K CA 1.544 57.938 56.287 0.178 0.000 0.933 122 K CB -0.595 31.977 32.500 0.120 0.000 0.717 122 K HN 0.230 nan 8.250 nan 0.000 0.442 123 F N -0.056 119.920 119.950 0.043 0.000 2.065 123 F HA -0.190 4.313 4.527 -0.040 0.000 0.298 123 F C 1.584 177.294 175.800 -0.150 0.000 1.112 123 F CA 1.830 59.783 58.000 -0.078 0.000 1.212 123 F CB -0.401 38.517 39.000 -0.136 0.000 0.975 123 F HN 0.038 nan 8.300 nan 0.000 0.476 124 F N 0.341 120.365 119.950 0.123 0.000 2.146 124 F HA -0.111 4.424 4.527 0.014 0.000 0.298 124 F C 2.584 178.227 175.800 -0.262 0.000 1.096 124 F CA 1.304 59.251 58.000 -0.089 0.000 1.275 124 F CB -1.209 37.860 39.000 0.115 0.000 1.008 124 F HN 0.085 nan 8.300 nan 0.000 0.480 125 A N -0.064 122.830 122.820 0.123 0.000 1.877 125 A HA -0.209 4.108 4.320 -0.006 0.000 0.216 125 A C 1.937 179.493 177.584 -0.046 0.000 1.186 125 A CA 2.166 54.264 52.037 0.102 0.000 0.620 125 A CB -0.840 18.307 19.000 0.245 0.000 0.822 125 A HN 0.273 nan 8.150 nan 0.000 0.443 126 D N -0.881 119.450 120.400 -0.115 0.000 2.144 126 D HA -0.140 4.496 4.640 -0.006 0.000 0.200 126 D C 1.909 178.018 176.300 -0.318 0.000 0.978 126 D CA 1.418 55.309 54.000 -0.182 0.000 0.833 126 D CB -0.368 40.324 40.800 -0.181 0.000 0.961 126 D HN 0.536 nan 8.370 nan 0.000 0.470 127 M N 0.098 119.398 119.600 -0.501 0.000 2.080 127 M HA -0.219 4.257 4.480 -0.006 0.000 0.260 127 M C 2.005 177.970 176.300 -0.559 0.000 1.068 127 M CA 1.611 56.539 55.300 -0.620 0.000 1.109 127 M CB -0.052 32.035 32.600 -0.855 0.000 1.342 127 M HN 0.081 nan 8.290 nan 0.000 0.405 128 H N -0.639 118.176 119.070 -0.424 0.000 2.357 128 H HA -0.133 4.425 4.556 0.003 0.000 0.301 128 H C 2.238 177.427 175.328 -0.231 0.000 1.082 128 H CA 1.952 57.791 56.048 -0.348 0.000 1.342 128 H CB -0.427 29.052 29.762 -0.471 0.000 1.389 128 H HN 0.481 nan 8.280 nan 0.000 0.511 129 R N 1.164 121.612 120.500 -0.086 0.000 2.073 129 R HA -0.070 4.266 4.340 -0.006 0.000 0.229 129 R C 1.848 178.011 176.300 -0.228 0.000 1.120 129 R CA 1.314 57.366 56.100 -0.080 0.000 0.967 129 R CB 0.235 30.518 30.300 -0.028 0.000 0.862 129 R HN 0.189 nan 8.270 nan 0.000 0.436 130 K N -0.979 119.242 120.400 -0.300 0.000 2.276 130 K HA 0.049 4.366 4.320 -0.006 0.000 0.198 130 K C 0.875 177.131 176.600 -0.573 0.000 1.052 130 K CA 0.893 56.975 56.287 -0.342 0.000 0.984 130 K CB 0.459 32.831 32.500 -0.213 0.000 0.836 130 K HN 0.161 nan 8.250 nan 0.000 0.490 131 D N 0.127 120.200 120.400 -0.544 0.000 2.716 131 D HA 0.074 4.710 4.640 -0.006 0.000 0.273 131 D C 1.733 177.823 176.300 -0.350 0.000 1.024 131 D CA 0.518 54.273 54.000 -0.408 0.000 0.944 131 D CB 0.222 40.843 40.800 -0.298 0.000 1.186 131 D HN -0.015 nan 8.370 nan 0.000 0.485 132 L N 0.047 121.073 121.223 -0.329 0.000 2.418 132 L HA 0.082 4.419 4.340 -0.006 0.000 0.218 132 L C -0.099 176.781 176.870 0.017 0.000 1.125 132 L CA 0.320 55.082 54.840 -0.129 0.000 0.835 132 L CB -0.602 41.366 42.059 -0.151 0.000 0.953 132 L HN 0.131 nan 8.230 nan 0.000 0.454 133 H N 0.113 119.170 119.070 -0.022 0.000 2.713 133 H HA -0.174 4.379 4.556 -0.005 0.000 0.311 133 H C -0.022 175.331 175.328 0.041 0.000 1.175 133 H CA 0.759 56.811 56.048 0.007 0.000 1.143 133 H CB -1.507 28.252 29.762 -0.005 0.000 1.434 133 H HN 0.600 nan 8.280 nan 0.000 0.418 134 D N -0.615 119.868 120.400 0.138 0.000 2.673 134 D HA -0.002 4.635 4.640 -0.006 0.000 0.278 134 D C 1.060 177.477 176.300 0.195 0.000 1.393 134 D CA 0.294 54.391 54.000 0.162 0.000 0.805 134 D CB -0.030 40.875 40.800 0.175 0.000 1.110 134 D HN 0.457 nan 8.370 nan 0.000 0.476 135 D N 1.233 121.741 120.400 0.180 0.000 2.144 135 D HA -0.189 4.448 4.640 -0.006 0.000 0.199 135 D C 1.768 178.181 176.300 0.189 0.000 0.984 135 D CA 1.140 55.285 54.000 0.241 0.000 0.834 135 D CB -0.337 40.586 40.800 0.204 0.000 0.955 135 D HN 0.249 nan 8.370 nan 0.000 0.465 136 A N 1.295 124.182 122.820 0.110 0.000 1.883 136 A HA -0.253 4.064 4.320 -0.006 0.000 0.217 136 A C 2.254 179.881 177.584 0.071 0.000 1.186 136 A CA 1.962 54.036 52.037 0.061 0.000 0.624 136 A CB -0.868 18.158 19.000 0.043 0.000 0.822 136 A HN 0.403 nan 8.150 nan 0.000 0.444 137 E N -1.655 118.604 120.200 0.099 0.000 2.077 137 E HA -0.250 4.096 4.350 -0.006 0.000 0.193 137 E C 1.808 178.480 176.600 0.120 0.000 0.989 137 E CA 1.397 57.853 56.400 0.094 0.000 0.800 137 E CB -0.330 29.427 29.700 0.096 0.000 0.746 137 E HN 0.741 nan 8.360 nan 0.000 0.452 138 W N 1.275 122.525 121.300 -0.083 0.000 2.335 138 W HA -0.199 4.466 4.660 0.007 0.000 0.311 138 W C 2.016 178.463 176.519 -0.120 0.000 1.213 138 W CA 1.934 59.164 57.345 -0.192 0.000 1.274 138 W CB -0.433 28.709 29.460 -0.529 0.000 1.148 138 W HN 0.081 nan 8.180 nan 0.000 0.498 139 M N 0.173 119.645 119.600 -0.214 0.000 2.117 139 M HA -0.153 4.324 4.480 -0.006 0.000 0.262 139 M C 2.351 178.581 176.300 -0.117 0.000 1.065 139 M CA 1.995 57.096 55.300 -0.332 0.000 1.114 139 M CB -1.017 31.439 32.600 -0.240 0.000 1.361 139 M HN 0.108 nan 8.290 nan 0.000 0.408 140 A N 0.661 123.482 122.820 0.002 0.000 1.940 140 A HA -0.199 4.117 4.320 -0.006 0.000 0.219 140 A C 2.097 179.789 177.584 0.180 0.000 1.176 140 A CA 1.858 53.968 52.037 0.121 0.000 0.631 140 A CB -0.559 18.515 19.000 0.124 0.000 0.814 140 A HN 0.426 nan 8.150 nan 0.000 0.446 141 K N -0.604 119.841 120.400 0.076 0.000 2.063 141 K HA -0.170 4.146 4.320 -0.006 0.000 0.208 141 K C 2.298 178.968 176.600 0.117 0.000 1.048 141 K CA 1.520 57.858 56.287 0.085 0.000 0.928 141 K CB -0.139 32.398 32.500 0.062 0.000 0.713 141 K HN 0.465 nan 8.250 nan 0.000 0.442 142 Q N 0.305 120.119 119.800 0.022 0.000 2.124 142 Q HA -0.121 4.216 4.340 -0.006 0.000 0.202 142 Q C 2.272 178.472 176.000 0.334 0.000 0.977 142 Q CA 1.178 57.043 55.803 0.103 0.000 0.850 142 Q CB -0.548 28.124 28.738 -0.110 0.000 0.901 142 Q HN 0.166 nan 8.270 nan 0.000 0.429 143 V N 0.201 120.306 119.914 0.318 0.000 2.358 143 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 143 V C 1.997 178.162 176.094 0.118 0.000 1.047 143 V CA 1.569 64.063 62.300 0.323 0.000 1.035 143 V CB -0.790 31.192 31.823 0.264 0.000 0.658 143 V HN 0.210 nan 8.190 nan 0.000 0.452 144 Y N -0.318 120.001 120.300 0.033 0.000 2.224 144 Y HA -0.219 4.328 4.550 -0.005 0.000 0.289 144 Y C 2.283 178.166 175.900 -0.028 0.000 1.146 144 Y CA 1.785 59.861 58.100 -0.039 0.000 1.182 144 Y CB -0.296 38.155 38.460 -0.014 0.000 0.983 144 Y HN 0.152 nan 8.280 nan 0.000 0.524 145 L N -0.090 121.245 121.223 0.188 0.000 2.017 145 L HA -0.292 4.045 4.340 -0.006 0.000 0.208 145 L C 2.169 179.093 176.870 0.091 0.000 1.073 145 L CA 1.976 56.899 54.840 0.138 0.000 0.745 145 L CB -0.500 41.656 42.059 0.162 0.000 0.894 145 L HN 0.286 nan 8.230 nan 0.000 0.432 146 N N -1.127 117.629 118.700 0.094 0.000 2.061 146 N HA -0.225 4.511 4.740 -0.006 0.000 0.193 146 N C 1.748 177.225 175.510 -0.054 0.000 1.030 146 N CA 1.776 54.827 53.050 0.001 0.000 0.856 146 N CB 0.001 38.412 38.487 -0.128 0.000 1.023 146 N HN 0.196 nan 8.380 nan 0.000 0.424 147 V N 0.269 119.995 119.914 -0.313 0.000 2.332 147 V HA -0.182 3.935 4.120 -0.006 0.000 0.248 147 V C 2.371 178.370 176.094 -0.158 0.000 1.055 147 V CA 2.082 64.037 62.300 -0.576 0.000 1.038 147 V CB -1.249 30.058 31.823 -0.860 0.000 0.651 147 V HN 0.549 nan 8.190 nan 0.000 0.450 148 G N -0.076 108.682 108.800 -0.069 0.000 2.418 148 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.217 148 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.217 148 G C 1.531 176.445 174.900 0.023 0.000 1.158 148 G CA 0.945 46.044 45.100 -0.002 0.000 0.771 148 G HN 0.521 nan 8.290 nan 0.000 0.545 149 N N 0.167 118.893 118.700 0.044 0.000 2.036 149 N HA -0.182 4.554 4.740 -0.006 0.000 0.195 149 N C 2.068 177.617 175.510 0.065 0.000 1.037 149 N CA 1.504 54.586 53.050 0.054 0.000 0.855 149 N CB -0.342 38.187 38.487 0.070 0.000 1.033 149 N HN 0.321 nan 8.380 nan 0.000 0.423 150 F N 1.582 121.497 119.950 -0.059 0.000 2.134 150 F HA -0.085 4.438 4.527 -0.006 0.000 0.299 150 F C 2.351 178.120 175.800 -0.053 0.000 1.097 150 F CA 1.016 58.989 58.000 -0.044 0.000 1.264 150 F CB -0.178 38.847 39.000 0.042 0.000 1.001 150 F HN 0.015 nan 8.300 nan 0.000 0.479 151 L N -0.545 120.697 121.223 0.030 0.000 2.046 151 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 151 L C 2.374 179.172 176.870 -0.119 0.000 1.077 151 L CA 0.883 55.686 54.840 -0.062 0.000 0.747 151 L CB -0.823 41.228 42.059 -0.014 0.000 0.896 151 L HN 0.252 nan 8.230 nan 0.000 0.432 152 L N 0.178 121.352 121.223 -0.081 0.000 2.056 152 L HA -0.052 4.284 4.340 -0.006 0.000 0.207 152 L C 2.387 179.184 176.870 -0.121 0.000 1.078 152 L CA 2.037 56.831 54.840 -0.078 0.000 0.749 152 L CB -1.103 40.931 42.059 -0.041 0.000 0.901 152 L HN 0.141 nan 8.230 nan 0.000 0.433 153 G N -0.693 108.013 108.800 -0.157 0.000 2.459 153 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.217 153 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.217 153 G C 1.616 176.360 174.900 -0.261 0.000 1.183 153 G CA 1.770 46.755 45.100 -0.193 0.000 0.776 153 G HN 0.473 nan 8.290 nan 0.000 0.552 154 V N -0.770 118.898 119.914 -0.410 0.000 2.427 154 V HA 0.090 4.207 4.120 -0.006 0.000 0.248 154 V C 2.950 178.907 176.094 -0.229 0.000 1.051 154 V CA 1.937 64.002 62.300 -0.392 0.000 1.048 154 V CB -1.100 30.386 31.823 -0.560 0.000 0.666 154 V HN 0.431 nan 8.190 nan 0.000 0.456 155 A N 0.876 123.587 122.820 -0.182 0.000 1.933 155 A HA 0.069 4.386 4.320 -0.006 0.000 0.218 155 A C 2.455 179.989 177.584 -0.084 0.000 1.175 155 A CA 2.284 54.256 52.037 -0.109 0.000 0.628 155 A CB -1.056 17.894 19.000 -0.082 0.000 0.814 155 A HN 1.024 nan 8.150 nan 0.000 0.444 156 A N -0.682 122.082 122.820 -0.093 0.000 2.066 156 A HA 0.145 4.462 4.320 -0.006 0.000 0.218 156 A C 1.890 179.432 177.584 -0.071 0.000 1.157 156 A CA 1.028 53.023 52.037 -0.070 0.000 0.670 156 A CB -0.448 18.510 19.000 -0.069 0.000 0.804 156 A HN 0.463 nan 8.150 nan 0.000 0.453 157 L N -1.192 119.972 121.223 -0.097 0.000 2.599 157 L HA 0.153 4.489 4.340 -0.006 0.000 0.230 157 L C 1.583 178.419 176.870 -0.057 0.000 1.141 157 L CA 0.561 55.349 54.840 -0.087 0.000 0.877 157 L CB -0.189 41.795 42.059 -0.125 0.000 1.009 157 L HN 0.562 nan 8.230 nan 0.000 0.447 158 G N 0.600 109.372 108.800 -0.047 0.000 2.137 158 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.237 158 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.237 158 G C -0.065 174.829 174.900 -0.010 0.000 1.002 158 G CA -0.215 44.883 45.100 -0.003 0.000 0.702 158 G HN 0.218 nan 8.290 nan 0.000 0.515 159 L N 0.367 121.534 121.223 -0.094 0.000 2.325 159 L HA 0.527 4.863 4.340 -0.006 0.000 0.278 159 L C -0.128 176.664 176.870 -0.130 0.000 1.023 159 L CA -1.175 53.551 54.840 -0.190 0.000 0.811 159 L CB 1.265 43.184 42.059 -0.233 0.000 1.249 159 L HN -0.016 nan 8.230 nan 0.000 0.431 160 D N 1.460 121.793 120.400 -0.111 0.000 2.283 160 D HA 0.667 5.304 4.640 -0.006 0.000 0.248 160 D C -0.376 175.965 176.300 0.068 0.000 1.072 160 D CA 0.156 54.137 54.000 -0.032 0.000 0.929 160 D CB 2.136 42.943 40.800 0.012 0.000 1.182 160 D HN 0.628 nan 8.370 nan 0.000 0.433 161 A N 0.650 123.478 122.820 0.013 0.000 2.581 161 A HA 0.639 4.956 4.320 -0.006 0.000 0.290 161 A C -1.664 175.962 177.584 0.071 0.000 1.119 161 A CA -0.657 51.469 52.037 0.148 0.000 0.670 161 A CB 1.850 20.881 19.000 0.052 0.000 1.280 161 A HN 0.348 nan 8.150 nan 0.000 0.425 162 V N 1.462 121.470 119.914 0.156 0.000 2.711 162 V HA 0.700 4.817 4.120 -0.006 0.000 0.304 162 V C -2.915 173.220 176.094 0.070 0.000 1.097 162 V CA -1.819 60.524 62.300 0.070 0.000 0.906 162 V CB 2.610 34.486 31.823 0.087 0.000 1.015 162 V HN 0.795 nan 8.190 nan 0.000 0.427 163 P HA 0.483 nan 4.420 nan 0.000 0.279 163 P C -0.933 176.388 177.300 0.034 0.000 1.239 163 P CA -0.106 62.997 63.100 0.006 0.000 0.789 163 P CB 1.091 32.774 31.700 -0.028 0.000 0.933 164 I N 2.555 123.146 120.570 0.035 0.000 2.468 164 I HA 0.226 4.393 4.170 -0.006 0.000 0.284 164 I C 0.972 177.209 176.117 0.201 0.000 1.038 164 I CA -0.268 61.090 61.300 0.097 0.000 1.083 164 I CB 2.124 40.169 38.000 0.075 0.000 1.223 164 I HN 0.295 nan 8.210 nan 0.000 0.443 165 E N 3.704 124.012 120.200 0.181 0.000 2.452 165 E HA 0.087 4.434 4.350 -0.006 0.000 0.197 165 E C 1.360 177.928 176.600 -0.054 0.000 1.022 165 E CA -0.156 56.335 56.400 0.151 0.000 0.890 165 E CB 0.618 30.373 29.700 0.091 0.000 0.918 165 E HN 0.780 nan 8.360 nan 0.000 0.496 166 G N 1.990 110.787 108.800 -0.005 0.000 3.008 166 G HA2 0.296 4.253 3.960 -0.006 0.000 0.272 166 G HA3 0.296 4.253 3.960 -0.006 0.000 0.272 166 G C -0.469 174.139 174.900 -0.486 0.000 0.764 166 G CA -0.021 44.916 45.100 -0.272 0.000 2.029 166 G HN 0.105 nan 8.290 nan 0.000 0.587 167 F N -1.154 118.216 119.950 -0.966 0.000 2.686 167 F HA 0.566 5.089 4.527 -0.006 0.000 0.311 167 F C -1.398 174.112 175.800 -0.484 0.000 1.128 167 F CA -2.186 55.448 58.000 -0.611 0.000 0.946 167 F CB 1.517 40.393 39.000 -0.207 0.000 1.336 167 F HN 0.002 nan 8.300 nan 0.000 0.457 168 D N 1.774 122.143 120.400 -0.051 0.000 2.411 168 D HA 0.417 5.053 4.640 -0.006 0.000 0.225 168 D C 0.923 177.261 176.300 0.063 0.000 1.156 168 D CA 0.276 54.282 54.000 0.011 0.000 0.874 168 D CB 1.746 42.664 40.800 0.197 0.000 1.034 168 D HN 0.850 nan 8.370 nan 0.000 0.502 169 A N 3.797 126.527 122.820 -0.149 0.000 2.019 169 A HA -0.052 4.265 4.320 -0.006 0.000 0.219 169 A C 2.071 179.729 177.584 0.124 0.000 1.164 169 A CA 1.635 53.719 52.037 0.077 0.000 0.644 169 A CB -0.220 18.751 19.000 -0.048 0.000 0.805 169 A HN 0.610 nan 8.150 nan 0.000 0.449 170 A N 0.192 123.055 122.820 0.072 0.000 1.877 170 A HA -0.081 4.235 4.320 -0.006 0.000 0.216 170 A C 2.102 179.743 177.584 0.095 0.000 1.186 170 A CA 1.491 53.573 52.037 0.074 0.000 0.620 170 A CB -0.589 18.442 19.000 0.052 0.000 0.822 170 A HN 0.484 nan 8.150 nan 0.000 0.443 171 I N -0.923 119.713 120.570 0.109 0.000 2.163 171 I HA -0.244 3.922 4.170 -0.006 0.000 0.243 171 I C 2.430 178.634 176.117 0.145 0.000 1.085 171 I CA 1.220 62.587 61.300 0.113 0.000 1.347 171 I CB -0.299 37.773 38.000 0.120 0.000 1.044 171 I HN 0.336 nan 8.210 nan 0.000 0.408 172 L N 0.827 122.176 121.223 0.210 0.000 2.046 172 L HA -0.239 4.098 4.340 -0.006 0.000 0.208 172 L C 1.923 178.950 176.870 0.263 0.000 1.077 172 L CA 2.002 56.996 54.840 0.258 0.000 0.747 172 L CB -0.899 41.327 42.059 0.278 0.000 0.896 172 L HN 0.181 nan 8.230 nan 0.000 0.432 173 D N -0.351 120.168 120.400 0.198 0.000 2.097 173 D HA -0.157 4.480 4.640 -0.006 0.000 0.195 173 D C 2.227 178.611 176.300 0.139 0.000 0.989 173 D CA 1.574 55.671 54.000 0.163 0.000 0.827 173 D CB -0.262 40.610 40.800 0.119 0.000 0.966 173 D HN 0.439 nan 8.370 nan 0.000 0.456 174 A N 0.753 123.634 122.820 0.101 0.000 1.883 174 A HA -0.234 4.083 4.320 -0.006 0.000 0.217 174 A C 2.139 179.737 177.584 0.024 0.000 1.186 174 A CA 2.043 54.113 52.037 0.056 0.000 0.624 174 A CB -0.654 18.370 19.000 0.040 0.000 0.822 174 A HN 0.173 nan 8.150 nan 0.000 0.444 175 E N -0.704 119.507 120.200 0.019 0.000 2.085 175 E HA -0.162 4.185 4.350 -0.006 0.000 0.194 175 E C 0.962 177.364 176.600 -0.331 0.000 0.994 175 E CA 1.553 57.859 56.400 -0.158 0.000 0.801 175 E CB -0.364 29.235 29.700 -0.169 0.000 0.743 175 E HN 0.615 nan 8.360 nan 0.000 0.453 176 F N -1.065 118.885 119.950 -0.001 0.000 2.653 176 F HA 0.360 4.884 4.527 -0.005 0.000 0.304 176 F C 1.314 177.106 175.800 -0.014 0.000 1.092 176 F CA 0.249 58.242 58.000 -0.013 0.000 1.279 176 F CB 0.893 39.879 39.000 -0.023 0.000 1.044 176 F HN 0.144 nan 8.300 nan 0.000 0.564 177 G N 1.222 110.090 108.800 0.113 0.000 2.305 177 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.287 177 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.287 177 G C 1.032 175.981 174.900 0.081 0.000 1.036 177 G CA 0.549 45.691 45.100 0.070 0.000 0.887 177 G HN 0.463 nan 8.290 nan 0.000 0.505 178 L N -0.866 120.422 121.223 0.108 0.000 2.109 178 L HA -0.002 4.334 4.340 -0.006 0.000 0.207 178 L C 2.812 179.737 176.870 0.092 0.000 1.086 178 L CA 1.898 56.804 54.840 0.110 0.000 0.760 178 L CB -0.393 41.738 42.059 0.120 0.000 0.910 178 L HN 0.424 nan 8.230 nan 0.000 0.437 179 K N 0.674 121.111 120.400 0.060 0.000 2.063 179 K HA -0.226 4.091 4.320 -0.006 0.000 0.208 179 K C 1.872 178.473 176.600 0.002 0.000 1.048 179 K CA 1.672 57.973 56.287 0.024 0.000 0.928 179 K CB 0.140 32.654 32.500 0.022 0.000 0.713 179 K HN 0.144 nan 8.250 nan 0.000 0.442 180 E N 0.408 120.617 120.200 0.014 0.000 2.274 180 E HA -0.088 4.258 4.350 -0.006 0.000 0.194 180 E C 1.279 177.879 176.600 0.001 0.000 0.996 180 E CA 1.079 57.481 56.400 0.004 0.000 0.840 180 E CB 0.183 29.890 29.700 0.012 0.000 0.772 180 E HN 0.274 nan 8.360 nan 0.000 0.491 181 K N -0.970 119.446 120.400 0.027 0.000 2.426 181 K HA 0.190 4.506 4.320 -0.006 0.000 0.193 181 K C 0.632 177.201 176.600 -0.051 0.000 1.028 181 K CA 0.521 56.841 56.287 0.056 0.000 1.047 181 K CB 0.649 33.230 32.500 0.134 0.000 0.821 181 K HN 0.188 nan 8.250 nan 0.000 0.513 182 G N 0.852 109.557 108.800 -0.159 0.000 2.164 182 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.212 182 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.212 182 G C -0.685 173.778 174.900 -0.727 0.000 1.031 182 G CA -0.380 44.467 45.100 -0.421 0.000 0.730 182 G HN 0.220 nan 8.290 nan 0.000 0.501 183 Y N -1.293 118.940 120.300 -0.112 0.000 2.609 183 Y HA 0.811 5.358 4.550 -0.006 0.000 0.342 183 Y C 0.337 176.206 175.900 -0.052 0.000 1.058 183 Y CA -0.430 57.605 58.100 -0.108 0.000 1.055 183 Y CB 2.360 40.739 38.460 -0.136 0.000 1.292 183 Y HN 0.235 nan 8.280 nan 0.000 0.476 184 T N 0.919 115.559 114.554 0.144 0.000 2.933 184 T HA 0.474 4.820 4.350 -0.006 0.000 0.305 184 T C -1.140 173.636 174.700 0.128 0.000 1.092 184 T CA -0.822 61.345 62.100 0.112 0.000 1.008 184 T CB 0.686 69.599 68.868 0.075 0.000 1.102 184 T HN 0.720 nan 8.240 nan 0.000 0.469 185 S N 4.189 119.980 115.700 0.151 0.000 2.545 185 S HA 0.531 4.998 4.470 -0.006 0.000 0.275 185 S C 0.823 175.596 174.600 0.289 0.000 1.299 185 S CA -0.721 57.595 58.200 0.192 0.000 1.048 185 S CB 0.796 64.133 63.200 0.228 0.000 0.938 185 S HN 0.673 nan 8.310 nan 0.000 0.496 186 L N 1.886 123.279 121.223 0.283 0.000 2.641 186 L HA 0.394 4.730 4.340 -0.006 0.000 0.207 186 L C -0.580 176.495 176.870 0.342 0.000 1.049 186 L CA -0.002 55.006 54.840 0.280 0.000 0.866 186 L CB 0.391 42.553 42.059 0.171 0.000 1.264 186 L HN 0.512 nan 8.230 nan 0.000 0.483 187 V N 0.400 120.406 119.914 0.154 0.000 2.808 187 V HA 0.411 4.528 4.120 -0.006 0.000 0.308 187 V C -0.676 175.359 176.094 -0.098 0.000 1.099 187 V CA -0.712 61.601 62.300 0.022 0.000 0.920 187 V CB 2.702 34.319 31.823 -0.344 0.000 1.014 187 V HN -0.211 nan 8.190 nan 0.000 0.425 188 V N 4.280 124.046 119.914 -0.248 0.000 2.435 188 V HA 0.583 4.699 4.120 -0.006 0.000 0.290 188 V C -0.416 175.624 176.094 -0.090 0.000 1.030 188 V CA -0.548 61.591 62.300 -0.268 0.000 0.881 188 V CB 1.963 33.474 31.823 -0.519 0.000 0.983 188 V HN 0.623 nan 8.190 nan 0.000 0.445 189 V N 6.794 126.702 119.914 -0.011 0.000 2.385 189 V HA 0.329 4.445 4.120 -0.006 0.000 0.277 189 V C -2.570 173.545 176.094 0.034 0.000 1.012 189 V CA -1.745 60.595 62.300 0.067 0.000 0.832 189 V CB 1.619 33.574 31.823 0.219 0.000 1.028 189 V HN 0.730 nan 8.190 nan 0.000 0.436 190 P HA 0.277 nan 4.420 nan 0.000 0.271 190 P C -0.719 176.484 177.300 -0.161 0.000 1.216 190 P CA 0.096 63.077 63.100 -0.199 0.000 0.771 190 P CB 1.048 32.536 31.700 -0.353 0.000 0.864 191 V N 2.633 122.418 119.914 -0.216 0.000 2.709 191 V HA 0.882 4.999 4.120 -0.006 0.000 0.308 191 V C 0.612 176.611 176.094 -0.157 0.000 1.062 191 V CA 0.091 62.337 62.300 -0.090 0.000 0.901 191 V CB 1.532 33.348 31.823 -0.012 0.000 1.003 191 V HN 0.900 nan 8.190 nan 0.000 0.425 192 G N 2.903 111.697 108.800 -0.009 0.000 2.609 192 G HA2 0.292 4.249 3.960 -0.006 0.000 0.082 192 G HA3 0.292 4.249 3.960 -0.006 0.000 0.082 192 G C -1.305 173.509 174.900 -0.144 0.000 1.075 192 G CA -0.490 44.588 45.100 -0.035 0.000 1.172 192 G HN 0.609 nan 8.290 nan 0.000 0.532 193 H N 1.080 120.347 119.070 0.329 0.000 2.667 193 H HA 0.365 4.917 4.556 -0.005 0.000 0.353 193 H C -0.419 174.989 175.328 0.133 0.000 1.072 193 H CA -0.409 55.743 56.048 0.174 0.000 1.214 193 H CB 1.558 31.351 29.762 0.052 0.000 1.600 193 H HN 0.802 nan 8.280 nan 0.000 0.527 194 H N 1.183 120.288 119.070 0.058 0.000 2.679 194 H HA 0.257 4.810 4.556 -0.006 0.000 0.369 194 H C -0.290 175.038 175.328 -0.000 0.000 1.178 194 H CA -0.271 55.707 56.048 -0.117 0.000 1.419 194 H CB 0.952 30.639 29.762 -0.126 0.000 1.458 194 H HN 0.555 nan 8.280 nan 0.000 0.605 195 S N 0.963 116.672 115.700 0.015 0.000 2.767 195 S HA 0.249 4.715 4.470 -0.006 0.000 0.300 195 S C 1.551 176.203 174.600 0.087 0.000 1.123 195 S CA -0.304 57.898 58.200 0.004 0.000 0.992 195 S CB 1.096 64.324 63.200 0.046 0.000 1.138 195 S HN 0.724 nan 8.310 nan 0.000 0.550 196 V N -1.311 118.635 119.914 0.055 0.000 2.720 196 V HA -0.069 4.047 4.120 -0.006 0.000 0.256 196 V C 1.673 177.819 176.094 0.086 0.000 1.082 196 V CA 1.671 64.017 62.300 0.076 0.000 1.101 196 V CB -1.182 30.669 31.823 0.047 0.000 0.693 196 V HN 0.804 nan 8.190 nan 0.000 0.479 197 E N 0.906 121.154 120.200 0.081 0.000 2.516 197 E HA -0.048 4.299 4.350 -0.006 0.000 0.199 197 E C 0.549 177.199 176.600 0.083 0.000 1.069 197 E CA 0.618 57.074 56.400 0.093 0.000 0.876 197 E CB -0.332 29.422 29.700 0.090 0.000 0.843 197 E HN 0.755 nan 8.360 nan 0.000 0.530 198 D N 0.843 121.266 120.400 0.039 0.000 2.470 198 D HA -0.036 4.600 4.640 -0.006 0.000 0.226 198 D C 0.933 177.161 176.300 -0.120 0.000 1.196 198 D CA -0.433 53.509 54.000 -0.098 0.000 0.979 198 D CB -0.365 40.400 40.800 -0.058 0.000 1.059 198 D HN -0.019 nan 8.370 nan 0.000 0.515 199 F N 2.304 122.246 119.950 -0.013 0.000 2.269 199 F HA -0.039 4.485 4.527 -0.006 0.000 0.301 199 F C 1.574 177.339 175.800 -0.059 0.000 1.082 199 F CA 0.359 58.341 58.000 -0.030 0.000 1.360 199 F CB -0.843 38.145 39.000 -0.020 0.000 1.041 199 F HN 0.183 nan 8.300 nan 0.000 0.512 200 N N 0.969 119.427 118.700 -0.403 0.000 2.494 200 N HA 0.030 4.766 4.740 -0.006 0.000 0.182 200 N C 1.761 177.065 175.510 -0.343 0.000 1.076 200 N CA 0.846 53.764 53.050 -0.220 0.000 0.908 200 N CB -0.270 38.068 38.487 -0.248 0.000 0.967 200 N HN 0.388 nan 8.380 nan 0.000 0.449 201 A N -0.802 121.715 122.820 -0.505 0.000 2.015 201 A HA -0.078 4.238 4.320 -0.006 0.000 0.219 201 A C 1.981 179.273 177.584 -0.486 0.000 1.163 201 A CA 1.938 53.445 52.037 -0.884 0.000 0.646 201 A CB -0.683 17.837 19.000 -0.800 0.000 0.806 201 A HN 0.477 nan 8.150 nan 0.000 0.448 202 T N -3.104 111.304 114.554 -0.243 0.000 3.054 202 T HA 0.494 4.840 4.350 -0.006 0.000 0.255 202 T C 0.409 175.060 174.700 -0.082 0.000 1.035 202 T CA -0.335 61.687 62.100 -0.130 0.000 0.941 202 T CB -0.272 68.560 68.868 -0.061 0.000 1.026 202 T HN 0.163 nan 8.240 nan 0.000 0.533 203 L N 2.795 123.973 121.223 -0.075 0.000 2.418 203 L HA 0.449 4.786 4.340 -0.006 0.000 0.265 203 L C -1.817 175.030 176.870 -0.039 0.000 1.143 203 L CA -2.332 52.493 54.840 -0.025 0.000 0.809 203 L CB 0.286 42.363 42.059 0.029 0.000 1.124 203 L HN 0.055 nan 8.230 nan 0.000 0.456 204 P HA 0.067 nan 4.420 nan 0.000 0.268 204 P C -0.887 176.409 177.300 -0.006 0.000 1.205 204 P CA -0.347 62.744 63.100 -0.016 0.000 0.771 204 P CB 0.670 32.366 31.700 -0.007 0.000 0.858 205 K N 1.103 121.499 120.400 -0.006 0.000 2.202 205 K HA 0.334 4.650 4.320 -0.006 0.000 0.264 205 K C -0.263 176.343 176.600 0.011 0.000 1.010 205 K CA -0.298 55.992 56.287 0.006 0.000 0.940 205 K CB 0.329 32.833 32.500 0.006 0.000 0.983 205 K HN 0.402 nan 8.250 nan 0.000 0.475 206 S N 2.853 118.564 115.700 0.017 0.000 2.594 206 S HA 0.519 4.985 4.470 -0.006 0.000 0.296 206 S C -1.421 173.191 174.600 0.019 0.000 1.124 206 S CA -0.934 57.276 58.200 0.017 0.000 1.011 206 S CB 0.640 63.852 63.200 0.021 0.000 1.016 206 S HN 0.573 nan 8.310 nan 0.000 0.485 207 R N 3.013 123.523 120.500 0.016 0.000 2.771 207 R HA 0.464 4.800 4.340 -0.006 0.000 0.274 207 R C -0.758 175.551 176.300 0.015 0.000 0.987 207 R CA -0.855 55.255 56.100 0.017 0.000 0.908 207 R CB 1.032 31.341 30.300 0.016 0.000 1.213 207 R HN 0.652 nan 8.270 nan 0.000 0.468 208 L N 3.644 124.877 121.223 0.016 0.000 2.506 208 L HA 0.113 4.449 4.340 -0.006 0.000 0.281 208 L C -1.375 175.503 176.870 0.013 0.000 1.228 208 L CA -1.076 53.773 54.840 0.014 0.000 0.850 208 L CB -0.072 41.996 42.059 0.015 0.000 1.110 208 L HN 0.274 nan 8.230 nan 0.000 0.496 209 P HA 0.057 nan 4.420 nan 0.000 0.272 209 P C -0.346 176.961 177.300 0.011 0.000 1.223 209 P CA -0.404 62.703 63.100 0.010 0.000 0.784 209 P CB 0.775 32.481 31.700 0.009 0.000 0.923 210 Q N 1.170 120.977 119.800 0.011 0.000 2.226 210 Q HA -0.191 4.146 4.340 -0.006 0.000 0.204 210 Q C 1.655 177.661 176.000 0.011 0.000 0.975 210 Q CA 1.858 57.668 55.803 0.011 0.000 0.866 210 Q CB -0.517 28.227 28.738 0.011 0.000 0.915 210 Q HN 0.632 nan 8.270 nan 0.000 0.440 211 N N 0.297 119.003 118.700 0.010 0.000 2.364 211 N HA -0.153 4.584 4.740 -0.006 0.000 0.183 211 N C 1.326 176.842 175.510 0.010 0.000 1.022 211 N CA 1.176 54.232 53.050 0.009 0.000 0.883 211 N CB -0.211 38.281 38.487 0.008 0.000 0.965 211 N HN 0.268 nan 8.380 nan 0.000 0.438 212 I N -0.262 120.315 120.570 0.011 0.000 2.429 212 I HA -0.084 4.083 4.170 -0.006 0.000 0.247 212 I C 1.794 177.919 176.117 0.013 0.000 1.099 212 I CA 1.411 62.718 61.300 0.011 0.000 1.422 212 I CB -0.353 37.653 38.000 0.011 0.000 1.112 212 I HN 0.382 nan 8.210 nan 0.000 0.430 213 T N -1.547 113.015 114.554 0.013 0.000 3.044 213 T HA 0.235 4.581 4.350 -0.006 0.000 0.250 213 T C 0.343 175.052 174.700 0.016 0.000 1.081 213 T CA 0.031 62.140 62.100 0.015 0.000 1.040 213 T CB 0.122 68.999 68.868 0.016 0.000 0.962 213 T HN 0.089 nan 8.240 nan 0.000 0.506 214 L N 1.384 122.616 121.223 0.014 0.000 2.438 214 L HA 0.587 4.924 4.340 -0.006 0.000 0.270 214 L C -1.405 175.473 176.870 0.014 0.000 0.972 214 L CA -0.405 54.444 54.840 0.015 0.000 0.831 214 L CB 2.367 44.435 42.059 0.015 0.000 1.273 214 L HN -0.012 nan 8.230 nan 0.000 0.405 215 T N 3.044 117.607 114.554 0.015 0.000 2.792 215 T HA 0.415 4.762 4.350 -0.006 0.000 0.280 215 T C -0.842 173.866 174.700 0.014 0.000 0.990 215 T CA -0.518 61.591 62.100 0.014 0.000 0.960 215 T CB 1.387 70.263 68.868 0.014 0.000 0.939 215 T HN 0.509 nan 8.240 nan 0.000 0.439 216 E N 1.894 122.102 120.200 0.013 0.000 2.175 216 E HA 0.610 4.957 4.350 -0.006 0.000 0.278 216 E C -0.162 176.445 176.600 0.012 0.000 0.969 216 E CA -0.816 55.592 56.400 0.013 0.000 0.796 216 E CB 1.658 31.365 29.700 0.011 0.000 1.104 216 E HN 0.483 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556