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 1vf5_1_Q DATA FIRST_RESID 12 DATA SEQUENCE DMGRRQFMNL LAFGTVTGVA LGALYPLVKY FIPPSGGAVG GGTTAKDKLG DATA SEQUENCE NNVKVSKFLE SHNAGDRVLV QGLKGDPTYI VVESKEAIRD YGINAVCTHL DATA SEQUENCE GcVVPWNAAE NKFKCPcHGS QYDETGRVIR GPAPLSLALC HATVQDDNIV DATA SEQUENCE LTPWTETDFR TGEKPWWV 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.287 176.300 -0.022 0.000 2.045 12 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 12 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 13 M N 2.699 122.288 119.600 -0.018 0.000 3.588 13 M HA 0.367 4.847 4.480 -0.000 0.000 0.197 13 M C 1.368 177.646 176.300 -0.036 0.000 1.623 13 M CA 0.170 55.459 55.300 -0.018 0.000 1.718 13 M CB -0.529 32.067 32.600 -0.006 0.000 1.187 13 M HN 0.157 nan 8.290 nan 0.000 0.541 14 G N 0.704 109.473 108.800 -0.052 0.000 2.707 14 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.192 14 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.192 14 G C 0.541 175.359 174.900 -0.136 0.000 1.471 14 G CA -0.116 44.929 45.100 -0.091 0.000 0.865 14 G HN 0.611 nan 8.290 nan 0.000 0.529 15 R N -0.115 120.292 120.500 -0.154 0.000 3.251 15 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 15 R C 0.045 176.001 176.300 -0.573 0.000 0.949 15 R CA 0.869 56.849 56.100 -0.200 0.000 0.645 15 R CB -1.573 28.706 30.300 -0.035 0.000 1.065 15 R HN 0.606 nan 8.270 nan 0.000 0.452 16 R N 0.645 120.669 120.500 -0.794 0.000 2.635 16 R HA 0.039 4.379 4.340 -0.000 0.000 0.393 16 R C -0.008 175.723 176.300 -0.948 0.000 1.070 16 R CA 0.139 55.405 56.100 -1.389 0.000 1.118 16 R CB 0.610 30.556 30.300 -0.590 0.000 1.341 16 R HN 0.562 nan 8.270 nan 0.000 0.628 17 Q N 0.377 119.752 119.800 -0.708 0.000 2.380 17 Q HA 0.127 4.467 4.340 -0.000 0.000 0.254 17 Q C -0.155 175.847 176.000 0.003 0.000 0.927 17 Q CA 0.333 55.995 55.803 -0.234 0.000 0.950 17 Q CB -0.612 28.079 28.738 -0.078 0.000 1.206 17 Q HN 0.413 nan 8.270 nan 0.000 0.414 18 F N -0.045 119.902 119.950 -0.005 0.000 2.695 18 F HA 0.178 4.705 4.527 -0.000 0.000 0.303 18 F C 1.723 177.516 175.800 -0.013 0.000 1.091 18 F CA -0.589 57.413 58.000 0.002 0.000 1.300 18 F CB 0.186 39.188 39.000 0.003 0.000 1.071 18 F HN 0.297 nan 8.300 nan 0.000 0.578 19 M N 0.140 119.776 119.600 0.061 0.000 2.466 19 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 19 M C 1.607 177.875 176.300 -0.053 0.000 1.122 19 M CA 1.224 56.523 55.300 -0.001 0.000 1.157 19 M CB -0.666 31.901 32.600 -0.055 0.000 1.352 19 M HN -0.004 nan 8.290 nan 0.000 0.464 20 N N 2.492 121.127 118.700 -0.108 0.000 2.493 20 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 20 N C 0.946 176.367 175.510 -0.149 0.000 1.041 20 N CA 1.293 54.166 53.050 -0.295 0.000 0.904 20 N CB -1.279 36.970 38.487 -0.396 0.000 0.948 20 N HN 0.617 nan 8.380 nan 0.000 0.446 21 L N -0.260 120.971 121.223 0.013 0.000 2.747 21 L HA 0.184 4.524 4.340 -0.000 0.000 0.248 21 L C 1.503 178.392 176.870 0.031 0.000 1.191 21 L CA 0.175 55.059 54.840 0.074 0.000 1.003 21 L CB -0.489 41.621 42.059 0.085 0.000 1.235 21 L HN 0.392 nan 8.230 nan 0.000 0.426 22 L N -3.330 117.875 121.223 -0.030 0.000 2.885 22 L HA 0.368 4.708 4.340 -0.000 0.000 0.263 22 L C 2.221 179.045 176.870 -0.077 0.000 1.033 22 L CA 0.724 55.543 54.840 -0.035 0.000 1.051 22 L CB -0.141 41.895 42.059 -0.039 0.000 1.860 22 L HN -0.048 nan 8.230 nan 0.000 0.544 23 A N 0.982 123.681 122.820 -0.202 0.000 1.841 23 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 23 A C 1.727 179.219 177.584 -0.153 0.000 1.195 23 A CA 1.934 53.807 52.037 -0.274 0.000 0.611 23 A CB -1.012 17.657 19.000 -0.552 0.000 0.835 23 A HN 0.493 nan 8.150 nan 0.000 0.443 24 F N 0.697 120.656 119.950 0.015 0.000 2.604 24 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 24 F C 2.407 178.216 175.800 0.015 0.000 1.131 24 F CA 0.004 58.013 58.000 0.015 0.000 1.457 24 F CB -1.212 37.799 39.000 0.018 0.000 1.095 24 F HN 0.248 nan 8.300 nan 0.000 0.574 25 G N 0.110 108.989 108.800 0.132 0.000 2.424 25 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 25 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 25 G C 1.799 176.738 174.900 0.065 0.000 1.202 25 G CA 1.401 46.553 45.100 0.086 0.000 0.793 25 G HN 0.381 nan 8.290 nan 0.000 0.534 26 T N -0.921 113.657 114.554 0.041 0.000 2.915 26 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 26 T C 2.253 176.982 174.700 0.049 0.000 1.071 26 T CA 1.298 63.417 62.100 0.032 0.000 1.132 26 T CB -0.263 68.612 68.868 0.012 0.000 0.878 26 T HN -0.011 nan 8.240 nan 0.000 0.479 27 V N 2.061 122.023 119.914 0.080 0.000 2.223 27 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 27 V C 3.066 179.209 176.094 0.082 0.000 1.045 27 V CA 2.479 64.837 62.300 0.097 0.000 1.000 27 V CB -1.275 30.651 31.823 0.172 0.000 0.635 27 V HN 0.542 nan 8.190 nan 0.000 0.445 28 T N 0.192 114.802 114.554 0.093 0.000 2.802 28 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 28 T C 1.765 176.496 174.700 0.052 0.000 1.062 28 T CA 1.440 63.580 62.100 0.066 0.000 1.133 28 T CB -0.662 68.246 68.868 0.067 0.000 0.852 28 T HN 0.670 nan 8.240 nan 0.000 0.485 29 G N 0.922 109.752 108.800 0.049 0.000 2.421 29 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 29 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 29 G C 1.685 176.605 174.900 0.034 0.000 1.171 29 G CA 0.909 46.030 45.100 0.035 0.000 0.775 29 G HN 0.453 nan 8.290 nan 0.000 0.543 30 V N 1.654 121.590 119.914 0.038 0.000 2.343 30 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 30 V C 3.351 179.470 176.094 0.042 0.000 1.051 30 V CA 2.008 64.330 62.300 0.037 0.000 1.036 30 V CB -0.938 30.907 31.823 0.036 0.000 0.654 30 V HN 0.496 nan 8.190 nan 0.000 0.451 31 A N 0.084 122.930 122.820 0.045 0.000 1.892 31 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 31 A C 2.199 179.815 177.584 0.054 0.000 1.188 31 A CA 2.232 54.296 52.037 0.045 0.000 0.631 31 A CB -0.614 18.411 19.000 0.042 0.000 0.822 31 A HN 0.525 nan 8.150 nan 0.000 0.447 32 L N -0.813 120.443 121.223 0.055 0.000 2.056 32 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 32 L C 2.878 179.803 176.870 0.092 0.000 1.078 32 L CA 0.987 55.869 54.840 0.071 0.000 0.749 32 L CB -1.025 41.065 42.059 0.053 0.000 0.901 32 L HN 0.463 nan 8.230 nan 0.000 0.433 33 G N 0.084 108.923 108.800 0.065 0.000 2.476 33 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 33 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 33 G C 1.716 176.684 174.900 0.113 0.000 1.164 33 G CA 0.986 46.129 45.100 0.072 0.000 0.768 33 G HN 0.480 nan 8.290 nan 0.000 0.560 34 A N -0.240 122.630 122.820 0.084 0.000 2.066 34 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 34 A C 2.239 179.871 177.584 0.079 0.000 1.157 34 A CA 1.453 53.533 52.037 0.072 0.000 0.670 34 A CB -0.186 18.841 19.000 0.045 0.000 0.804 34 A HN 0.484 nan 8.150 nan 0.000 0.453 35 L N -1.989 119.294 121.223 0.100 0.000 2.375 35 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 35 L C 1.987 178.938 176.870 0.134 0.000 1.108 35 L CA 1.331 56.231 54.840 0.099 0.000 0.830 35 L CB -0.884 41.230 42.059 0.092 0.000 0.959 35 L HN 0.467 nan 8.230 nan 0.000 0.457 36 Y N 2.648 122.974 120.300 0.043 0.000 2.070 36 Y HA -0.129 4.421 4.550 -0.000 0.000 0.280 36 Y C -0.639 175.296 175.900 0.059 0.000 1.148 36 Y CA 2.300 60.429 58.100 0.048 0.000 1.125 36 Y CB -1.856 36.626 38.460 0.036 0.000 0.975 36 Y HN 0.262 nan 8.280 nan 0.000 0.492 37 P HA -0.185 nan 4.420 nan 0.000 0.220 37 P C 1.846 179.086 177.300 -0.101 0.000 1.148 37 P CA 1.359 64.350 63.100 -0.182 0.000 0.803 37 P CB -0.134 31.560 31.700 -0.011 0.000 0.782 38 L N 0.083 121.280 121.223 -0.044 0.000 2.093 38 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 38 L C 2.419 179.354 176.870 0.107 0.000 1.085 38 L CA 1.561 56.383 54.840 -0.030 0.000 0.755 38 L CB -1.296 40.767 42.059 0.006 0.000 0.904 38 L HN -0.223 nan 8.230 nan 0.000 0.435 39 V N -0.356 119.616 119.914 0.098 0.000 2.358 39 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 39 V C 2.659 178.805 176.094 0.086 0.000 1.047 39 V CA 1.334 63.729 62.300 0.158 0.000 1.035 39 V CB -0.740 31.129 31.823 0.076 0.000 0.658 39 V HN 0.353 nan 8.190 nan 0.000 0.452 40 K N -0.229 120.104 120.400 -0.112 0.000 2.026 40 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 40 K C 2.081 178.656 176.600 -0.042 0.000 1.048 40 K CA 1.909 58.103 56.287 -0.155 0.000 0.929 40 K CB -0.855 31.431 32.500 -0.357 0.000 0.713 40 K HN 0.611 nan 8.250 nan 0.000 0.439 41 Y N 0.674 120.870 120.300 -0.174 0.000 2.102 41 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 41 Y C 2.025 177.796 175.900 -0.215 0.000 1.178 41 Y CA 1.784 59.747 58.100 -0.229 0.000 1.146 41 Y CB -0.512 37.739 38.460 -0.348 0.000 0.968 41 Y HN -0.031 nan 8.280 nan 0.000 0.504 42 F N -0.285 119.775 119.950 0.183 0.000 2.502 42 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 42 F C 0.565 176.352 175.800 -0.021 0.000 1.111 42 F CA -0.033 58.023 58.000 0.093 0.000 1.445 42 F CB -0.086 38.984 39.000 0.116 0.000 1.081 42 F HN -0.076 nan 8.300 nan 0.000 0.558 43 I N 2.935 123.574 120.570 0.115 0.000 2.396 43 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 43 I C -1.843 174.259 176.117 -0.025 0.000 1.056 43 I CA -2.771 58.555 61.300 0.043 0.000 1.365 43 I CB 0.080 38.092 38.000 0.020 0.000 1.407 43 I HN -0.203 nan 8.210 nan 0.000 0.509 44 P HA 0.153 nan 4.420 nan 0.000 0.271 44 P C -2.162 175.112 177.300 -0.043 0.000 1.233 44 P CA -0.883 62.193 63.100 -0.041 0.000 0.764 44 P CB -0.354 31.336 31.700 -0.016 0.000 0.825 45 P HA -0.064 nan 4.420 nan 0.000 0.273 45 P C 0.917 178.196 177.300 -0.034 0.000 1.248 45 P CA -0.158 62.910 63.100 -0.053 0.000 0.817 45 P CB 0.202 31.860 31.700 -0.070 0.000 0.995 46 S N -0.666 115.016 115.700 -0.030 0.000 2.280 46 S HA 0.391 4.861 4.470 -0.000 0.000 0.204 46 S C 0.863 175.451 174.600 -0.020 0.000 1.402 46 S CA 0.523 58.710 58.200 -0.022 0.000 1.162 46 S CB -1.264 61.924 63.200 -0.020 0.000 0.673 46 S HN 1.192 nan 8.310 nan 0.000 0.428 47 G N -1.809 106.980 108.800 -0.018 0.000 2.422 47 G HA2 0.457 4.417 3.960 -0.000 0.000 0.607 47 G HA3 0.457 4.417 3.960 -0.000 0.000 0.607 47 G C 0.203 175.096 174.900 -0.012 0.000 1.270 47 G CA -0.108 44.983 45.100 -0.016 0.000 0.992 47 G HN 2.018 nan 8.290 nan 0.000 0.499 48 G N -2.078 106.716 108.800 -0.011 0.000 4.616 48 G HA2 0.699 4.659 3.960 -0.000 0.000 0.214 48 G HA3 0.699 4.659 3.960 -0.000 0.000 0.214 48 G C 0.374 175.269 174.900 -0.007 0.000 0.653 48 G CA 1.922 47.017 45.100 -0.008 0.000 0.816 48 G HN 2.190 nan 8.290 nan 0.000 0.601 49 A N -0.405 122.408 122.820 -0.011 0.000 3.141 49 A HA 0.797 5.117 4.320 -0.000 0.000 0.187 49 A C 0.617 178.193 177.584 -0.014 0.000 1.089 49 A CA 0.461 52.491 52.037 -0.012 0.000 1.284 49 A CB -0.200 18.793 19.000 -0.013 0.000 1.762 49 A HN 1.348 nan 8.150 nan 0.000 0.626 50 V N 0.493 120.399 119.914 -0.015 0.000 5.702 50 V HA 0.059 4.179 4.120 -0.000 0.000 0.268 50 V C 1.361 177.445 176.094 -0.016 0.000 0.689 50 V CA 1.504 63.795 62.300 -0.015 0.000 0.965 50 V CB -2.215 29.599 31.823 -0.015 0.000 1.107 50 V HN 2.759 nan 8.190 nan 0.000 0.434 51 G N 2.631 111.420 108.800 -0.019 0.000 4.244 51 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.222 51 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.222 51 G C 0.648 175.532 174.900 -0.027 0.000 1.665 51 G CA -0.041 45.045 45.100 -0.022 0.000 1.315 51 G HN 2.182 nan 8.290 nan 0.000 0.637 52 G N 1.847 110.632 108.800 -0.025 0.000 3.458 52 G HA2 0.593 4.553 3.960 -0.000 0.000 0.256 52 G HA3 0.593 4.553 3.960 -0.000 0.000 0.256 52 G C 0.839 175.726 174.900 -0.020 0.000 0.938 52 G CA 1.119 46.203 45.100 -0.027 0.000 1.890 52 G HN 1.287 nan 8.290 nan 0.000 0.639 53 G N 0.193 108.980 108.800 -0.022 0.000 2.571 53 G HA2 0.405 4.365 3.960 -0.000 0.000 0.225 53 G HA3 0.405 4.365 3.960 -0.000 0.000 0.225 53 G C 0.143 175.032 174.900 -0.019 0.000 1.731 53 G CA 0.353 45.443 45.100 -0.018 0.000 0.858 53 G HN 0.400 nan 8.290 nan 0.000 0.611 54 T N -0.130 114.410 114.554 -0.023 0.000 3.746 54 T HA 0.456 4.806 4.350 -0.000 0.000 0.254 54 T C -0.265 174.420 174.700 -0.025 0.000 0.628 54 T CA -0.119 61.967 62.100 -0.024 0.000 1.163 54 T CB 0.884 69.741 68.868 -0.018 0.000 1.083 54 T HN 0.253 nan 8.240 nan 0.000 0.521 55 T N 0.433 114.966 114.554 -0.034 0.000 3.434 55 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 55 T C 0.889 175.560 174.700 -0.049 0.000 0.955 55 T CA 0.450 62.530 62.100 -0.032 0.000 1.048 55 T CB 0.347 69.199 68.868 -0.028 0.000 1.186 55 T HN 1.292 nan 8.240 nan 0.000 0.485 56 A N 2.404 125.181 122.820 -0.072 0.000 3.434 56 A HA -0.109 4.211 4.320 -0.000 0.000 0.248 56 A C 0.353 177.856 177.584 -0.135 0.000 1.326 56 A CA 0.432 52.396 52.037 -0.121 0.000 0.792 56 A CB -2.388 16.529 19.000 -0.139 0.000 1.015 56 A HN 0.457 nan 8.150 nan 0.000 0.533 57 K N -0.538 119.804 120.400 -0.096 0.000 2.186 57 K HA 0.210 4.530 4.320 -0.000 0.000 0.250 57 K C 0.485 177.028 176.600 -0.094 0.000 1.044 57 K CA 1.263 57.507 56.287 -0.072 0.000 0.795 57 K CB 0.093 32.560 32.500 -0.056 0.000 1.052 57 K HN 0.664 nan 8.250 nan 0.000 0.535 58 D N -2.072 118.304 120.400 -0.041 0.000 3.225 58 D HA 0.148 4.788 4.640 -0.000 0.000 0.294 58 D C -0.298 176.012 176.300 0.017 0.000 1.306 58 D CA -0.665 53.328 54.000 -0.013 0.000 1.019 58 D CB 0.852 41.698 40.800 0.076 0.000 1.344 58 D HN 0.458 nan 8.370 nan 0.000 0.615 59 K N -0.334 120.104 120.400 0.063 0.000 2.412 59 K HA 0.359 4.679 4.320 -0.000 0.000 0.202 59 K C 0.719 177.358 176.600 0.065 0.000 1.102 59 K CA 0.206 56.530 56.287 0.062 0.000 1.027 59 K CB 0.828 33.377 32.500 0.083 0.000 0.931 59 K HN 0.211 nan 8.250 nan 0.000 0.557 60 L N 0.239 121.508 121.223 0.076 0.000 3.217 60 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 60 L C 0.179 177.083 176.870 0.056 0.000 1.202 60 L CA 0.025 54.903 54.840 0.063 0.000 1.027 60 L CB 1.629 43.729 42.059 0.068 0.000 1.427 60 L HN 0.394 nan 8.230 nan 0.000 0.600 61 G N 0.821 109.657 108.800 0.061 0.000 2.797 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.192 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.192 61 G C -0.563 174.378 174.900 0.068 0.000 1.101 61 G CA -0.260 44.871 45.100 0.051 0.000 0.930 61 G HN 0.204 nan 8.290 nan 0.000 0.512 62 N N 0.048 118.804 118.700 0.093 0.000 2.515 62 N HA 0.354 5.094 4.740 -0.000 0.000 0.149 62 N C -0.196 175.381 175.510 0.112 0.000 1.820 62 N CA -0.437 52.692 53.050 0.130 0.000 1.261 62 N CB 0.630 39.249 38.487 0.221 0.000 1.662 62 N HN 0.331 nan 8.380 nan 0.000 0.346 63 N N 0.385 119.191 118.700 0.177 0.000 3.466 63 N HA 0.107 4.847 4.740 -0.000 0.000 0.217 63 N C -1.481 173.883 175.510 -0.243 0.000 1.265 63 N CA -0.115 52.941 53.050 0.010 0.000 0.887 63 N CB 2.001 40.516 38.487 0.046 0.000 1.626 63 N HN 0.017 nan 8.380 nan 0.000 0.700 64 V N 2.425 121.828 119.914 -0.851 0.000 2.220 64 V HA 0.032 4.152 4.120 -0.000 0.000 0.236 64 V C 0.759 176.480 176.094 -0.621 0.000 1.314 64 V CA 0.448 61.750 62.300 -1.663 0.000 1.349 64 V CB -1.208 30.001 31.823 -1.023 0.000 1.428 64 V HN 0.512 nan 8.190 nan 0.000 0.495 65 K N 2.156 122.434 120.400 -0.203 0.000 2.220 65 K HA 0.608 4.928 4.320 -0.000 0.000 0.265 65 K C 0.799 177.443 176.600 0.072 0.000 0.988 65 K CA -0.680 55.604 56.287 -0.006 0.000 1.369 65 K CB 0.577 33.113 32.500 0.060 0.000 2.234 65 K HN 0.130 nan 8.250 nan 0.000 0.900 66 V N 0.061 120.015 119.914 0.067 0.000 2.906 66 V HA -0.048 4.072 4.120 -0.000 0.000 0.221 66 V C 1.441 177.574 176.094 0.066 0.000 1.147 66 V CA 0.699 63.026 62.300 0.045 0.000 1.235 66 V CB -0.152 31.680 31.823 0.016 0.000 1.000 66 V HN 0.550 nan 8.190 nan 0.000 0.510 67 S N 0.310 116.040 115.700 0.051 0.000 2.805 67 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 67 S C 1.269 175.905 174.600 0.059 0.000 0.968 67 S CA 0.710 58.934 58.200 0.040 0.000 0.976 67 S CB -0.318 62.898 63.200 0.026 0.000 0.787 67 S HN 0.409 nan 8.310 nan 0.000 0.533 68 K N -0.314 120.162 120.400 0.127 0.000 2.424 68 K HA 0.358 4.678 4.320 -0.000 0.000 0.200 68 K C -0.044 176.636 176.600 0.133 0.000 1.279 68 K CA 0.512 56.913 56.287 0.189 0.000 0.918 68 K CB 0.230 32.955 32.500 0.374 0.000 1.287 68 K HN 0.174 nan 8.250 nan 0.000 0.502 69 F N 0.735 120.677 119.950 -0.012 0.000 2.818 69 F HA 0.392 4.919 4.527 -0.000 0.000 0.369 69 F C 0.771 176.498 175.800 -0.121 0.000 1.327 69 F CA -0.591 57.390 58.000 -0.031 0.000 1.211 69 F CB 0.409 39.385 39.000 -0.040 0.000 1.036 69 F HN -0.106 nan 8.300 nan 0.000 0.510 70 L N -0.682 120.562 121.223 0.035 0.000 2.435 70 L HA 0.315 4.655 4.340 -0.000 0.000 0.195 70 L C 1.015 177.879 176.870 -0.010 0.000 1.072 70 L CA 0.659 55.492 54.840 -0.013 0.000 0.833 70 L CB 0.539 42.597 42.059 -0.001 0.000 1.081 70 L HN -0.055 nan 8.230 nan 0.000 0.485 71 E N -0.380 119.816 120.200 -0.006 0.000 2.405 71 E HA 0.159 4.509 4.350 -0.000 0.000 0.214 71 E C 0.472 177.068 176.600 -0.007 0.000 1.101 71 E CA -0.015 56.383 56.400 -0.003 0.000 1.254 71 E CB 0.407 30.102 29.700 -0.008 0.000 1.240 71 E HN 0.287 nan 8.360 nan 0.000 0.439 72 S N -1.363 114.347 115.700 0.017 0.000 3.056 72 S HA 0.133 4.603 4.470 -0.000 0.000 0.255 72 S C 0.462 175.119 174.600 0.095 0.000 1.079 72 S CA -0.250 57.957 58.200 0.013 0.000 0.810 72 S CB -0.068 63.079 63.200 -0.088 0.000 0.810 72 S HN 0.338 nan 8.310 nan 0.000 0.477 73 H N 1.912 120.964 119.070 -0.030 0.000 2.063 73 H HA 0.232 4.788 4.556 -0.000 0.000 0.368 73 H C 1.499 176.824 175.328 -0.005 0.000 2.231 73 H CA 1.141 57.184 56.048 -0.009 0.000 1.346 73 H CB 0.168 29.926 29.762 -0.006 0.000 1.557 73 H HN 0.278 nan 8.280 nan 0.000 0.471 74 N N -3.106 115.667 118.700 0.122 0.000 2.562 74 N HA -0.067 4.673 4.740 -0.000 0.000 0.310 74 N C -0.225 175.326 175.510 0.068 0.000 0.701 74 N CA 0.643 53.736 53.050 0.072 0.000 1.307 74 N CB -0.641 37.874 38.487 0.047 0.000 1.987 74 N HN 0.451 nan 8.380 nan 0.000 1.582 75 A N 0.890 123.752 122.820 0.070 0.000 2.684 75 A HA 0.630 4.950 4.320 -0.000 0.000 0.288 75 A C 0.623 178.294 177.584 0.145 0.000 1.337 75 A CA 0.613 52.717 52.037 0.112 0.000 0.946 75 A CB -0.743 18.335 19.000 0.130 0.000 1.093 75 A HN 1.170 nan 8.150 nan 0.000 0.543 76 G N 0.794 109.601 108.800 0.011 0.000 2.894 76 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.263 76 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.263 76 G C -1.162 173.437 174.900 -0.502 0.000 1.013 76 G CA -0.322 44.642 45.100 -0.228 0.000 1.226 76 G HN 0.407 nan 8.290 nan 0.000 0.563 77 D N 1.256 121.408 120.400 -0.414 0.000 2.198 77 D HA 0.631 5.271 4.640 -0.000 0.000 0.245 77 D C 0.527 176.516 176.300 -0.519 0.000 1.079 77 D CA -0.463 53.110 54.000 -0.712 0.000 0.854 77 D CB 0.849 40.805 40.800 -1.407 0.000 1.148 77 D HN 0.273 nan 8.370 nan 0.000 0.456 78 R N 1.796 122.113 120.500 -0.303 0.000 2.246 78 R HA 0.595 4.935 4.340 -0.000 0.000 0.332 78 R C -1.038 175.406 176.300 0.239 0.000 0.974 78 R CA -0.862 55.208 56.100 -0.051 0.000 0.837 78 R CB 0.534 30.795 30.300 -0.066 0.000 1.145 78 R HN 0.218 nan 8.270 nan 0.000 0.467 79 V N 3.519 123.696 119.914 0.438 0.000 2.851 79 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 79 V C -0.406 175.794 176.094 0.177 0.000 1.129 79 V CA -0.984 61.507 62.300 0.320 0.000 0.932 79 V CB 2.902 34.989 31.823 0.440 0.000 1.024 79 V HN 0.631 nan 8.190 nan 0.000 0.426 80 L N 4.179 125.363 121.223 -0.065 0.000 2.264 80 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 80 L C 0.658 177.366 176.870 -0.270 0.000 1.044 80 L CA -0.051 54.592 54.840 -0.329 0.000 0.807 80 L CB 1.549 43.402 42.059 -0.344 0.000 1.192 80 L HN 0.579 nan 8.230 nan 0.000 0.425 81 V N 4.823 124.560 119.914 -0.295 0.000 2.267 81 V HA -0.075 4.045 4.120 -0.000 0.000 0.228 81 V C 1.181 177.169 176.094 -0.176 0.000 1.040 81 V CA 1.489 63.650 62.300 -0.232 0.000 1.010 81 V CB -0.327 31.381 31.823 -0.193 0.000 0.649 81 V HN 1.011 nan 8.190 nan 0.000 0.464 82 Q N -1.652 118.054 119.800 -0.157 0.000 1.619 82 Q HA 0.513 4.853 4.340 -0.000 0.000 0.159 82 Q C -0.001 175.932 176.000 -0.110 0.000 0.413 82 Q CA 0.289 56.022 55.803 -0.117 0.000 0.668 82 Q CB 1.499 30.189 28.738 -0.081 0.000 0.941 82 Q HN 0.590 nan 8.270 nan 0.000 0.163 83 G N 0.633 109.389 108.800 -0.074 0.000 2.547 83 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 83 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 83 G C -2.317 172.569 174.900 -0.023 0.000 1.471 83 G CA -0.686 44.381 45.100 -0.054 0.000 0.798 83 G HN 0.109 nan 8.290 nan 0.000 0.504 84 L N 1.270 122.490 121.223 -0.005 0.000 2.407 84 L HA 0.611 4.951 4.340 -0.000 0.000 0.261 84 L C 0.640 177.519 176.870 0.014 0.000 1.108 84 L CA -0.725 54.123 54.840 0.014 0.000 0.995 84 L CB -0.551 41.529 42.059 0.035 0.000 1.349 84 L HN 0.608 nan 8.230 nan 0.000 0.423 85 K N 3.015 123.418 120.400 0.005 0.000 3.379 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.300 85 K C 0.430 177.031 176.600 0.002 0.000 1.302 85 K CA 0.805 57.094 56.287 0.004 0.000 0.877 85 K CB -2.055 30.452 32.500 0.011 0.000 1.343 85 K HN 1.228 nan 8.250 nan 0.000 0.488 86 G N 0.704 109.500 108.800 -0.006 0.000 3.026 86 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.252 86 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.252 86 G C -0.624 174.269 174.900 -0.012 0.000 1.070 86 G CA -0.013 45.080 45.100 -0.011 0.000 1.183 86 G HN 0.318 nan 8.290 nan 0.000 0.571 87 D N 0.548 120.933 120.400 -0.026 0.000 2.779 87 D HA 0.651 5.291 4.640 -0.000 0.000 0.331 87 D C -2.623 173.632 176.300 -0.074 0.000 1.331 87 D CA -0.902 53.078 54.000 -0.033 0.000 0.866 87 D CB 1.859 42.656 40.800 -0.005 0.000 1.409 87 D HN 0.251 nan 8.370 nan 0.000 0.486 88 P HA 0.343 nan 4.420 nan 0.000 0.279 88 P C -0.916 176.255 177.300 -0.214 0.000 1.276 88 P CA -0.140 62.838 63.100 -0.204 0.000 0.801 88 P CB 1.126 32.697 31.700 -0.215 0.000 1.127 89 T N -3.568 110.736 114.554 -0.418 0.000 2.786 89 T HA 0.637 4.987 4.350 -0.000 0.000 0.316 89 T C -1.169 173.226 174.700 -0.509 0.000 1.503 89 T CA -0.429 61.503 62.100 -0.280 0.000 1.019 89 T CB 0.988 69.754 68.868 -0.171 0.000 1.415 89 T HN 0.436 nan 8.240 nan 0.000 0.496 90 Y N -0.814 119.447 120.300 -0.064 0.000 2.942 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.254 90 Y C 0.205 176.035 175.900 -0.117 0.000 2.044 90 Y CA -1.180 56.876 58.100 -0.074 0.000 1.022 90 Y CB 0.482 38.925 38.460 -0.027 0.000 2.648 90 Y HN 0.547 nan 8.280 nan 0.000 0.369 91 I N -0.558 120.086 120.570 0.124 0.000 4.944 91 I HA 0.028 4.198 4.170 -0.000 0.000 0.397 91 I C 0.268 176.245 176.117 -0.233 0.000 1.068 91 I CA 0.716 61.952 61.300 -0.106 0.000 1.481 91 I CB -0.373 37.512 38.000 -0.192 0.000 2.322 91 I HN 0.512 nan 8.210 nan 0.000 0.736 92 V N 1.142 121.023 119.914 -0.054 0.000 2.340 92 V HA -0.181 3.939 4.120 -0.000 0.000 0.132 92 V C 0.187 176.300 176.094 0.031 0.000 2.584 92 V CA 0.668 62.950 62.300 -0.029 0.000 1.817 92 V CB -1.083 30.577 31.823 -0.272 0.000 1.210 92 V HN 0.483 nan 8.190 nan 0.000 0.465 93 V N -0.757 119.144 119.914 -0.022 0.000 3.143 93 V HA 0.667 4.787 4.120 -0.000 0.000 0.264 93 V C -0.587 175.510 176.094 0.004 0.000 1.874 93 V CA 0.679 62.981 62.300 0.004 0.000 0.968 93 V CB 1.751 33.655 31.823 0.135 0.000 1.351 93 V HN 2.257 nan 8.190 nan 0.000 0.459 94 E N 1.124 121.352 120.200 0.045 0.000 2.909 94 E HA 0.422 4.772 4.350 -0.000 0.000 0.119 94 E C 0.280 176.930 176.600 0.084 0.000 1.056 94 E CA 0.553 57.005 56.400 0.085 0.000 0.788 94 E CB 0.473 30.252 29.700 0.133 0.000 2.111 94 E HN 0.536 nan 8.360 nan 0.000 0.447 95 S N -0.294 115.459 115.700 0.089 0.000 2.671 95 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 95 S C 0.933 175.569 174.600 0.060 0.000 0.951 95 S CA 0.685 58.928 58.200 0.072 0.000 0.932 95 S CB -0.147 63.096 63.200 0.072 0.000 0.777 95 S HN 0.384 nan 8.310 nan 0.000 0.508 96 K N 1.730 122.164 120.400 0.058 0.000 2.402 96 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 96 K C -0.692 175.931 176.600 0.038 0.000 1.077 96 K CA 0.239 56.554 56.287 0.046 0.000 1.051 96 K CB 0.203 32.732 32.500 0.049 0.000 0.907 96 K HN -0.078 nan 8.250 nan 0.000 0.554 97 E N -0.548 119.677 120.200 0.040 0.000 2.554 97 E HA -0.098 4.252 4.350 -0.000 0.000 0.186 97 E C -1.493 175.123 176.600 0.026 0.000 1.411 97 E CA 1.050 57.471 56.400 0.036 0.000 0.678 97 E CB -1.589 28.130 29.700 0.031 0.000 1.130 97 E HN 0.465 nan 8.360 nan 0.000 0.393 98 A N 1.072 123.905 122.820 0.022 0.000 2.599 98 A HA 0.501 4.821 4.320 -0.000 0.000 0.306 98 A C -0.013 177.553 177.584 -0.031 0.000 1.014 98 A CA -0.592 51.444 52.037 -0.002 0.000 0.784 98 A CB 0.383 19.382 19.000 -0.001 0.000 1.229 98 A HN 0.855 nan 8.150 nan 0.000 0.398 99 I N 0.199 120.723 120.570 -0.075 0.000 3.017 99 I HA 0.170 4.340 4.170 -0.000 0.000 0.310 99 I C 0.471 176.496 176.117 -0.153 0.000 1.220 99 I CA 0.296 61.505 61.300 -0.153 0.000 1.450 99 I CB 0.166 38.055 38.000 -0.186 0.000 1.317 99 I HN 0.641 nan 8.210 nan 0.000 0.570 100 R N 3.958 124.306 120.500 -0.252 0.000 2.459 100 R HA 0.264 4.604 4.340 -0.000 0.000 0.281 100 R C -0.662 175.387 176.300 -0.417 0.000 1.050 100 R CA -0.730 55.137 56.100 -0.387 0.000 1.055 100 R CB 0.623 30.466 30.300 -0.763 0.000 1.045 100 R HN 0.620 nan 8.270 nan 0.000 0.495 101 D N 3.387 123.647 120.400 -0.233 0.000 2.522 101 D HA 0.188 4.828 4.640 -0.000 0.000 0.218 101 D C -0.938 175.439 176.300 0.128 0.000 1.149 101 D CA 0.452 54.423 54.000 -0.048 0.000 0.981 101 D CB 0.086 40.909 40.800 0.037 0.000 1.041 101 D HN 0.395 nan 8.370 nan 0.000 0.518 102 Y N -2.470 117.846 120.300 0.027 0.000 2.916 102 Y HA 0.402 4.952 4.550 -0.000 0.000 0.397 102 Y C -0.777 175.177 175.900 0.089 0.000 1.135 102 Y CA -1.700 56.430 58.100 0.050 0.000 1.299 102 Y CB 0.494 38.943 38.460 -0.019 0.000 1.515 102 Y HN 0.008 nan 8.280 nan 0.000 0.502 103 G N 1.706 110.699 108.800 0.323 0.000 3.405 103 G HA2 0.527 4.487 3.960 -0.000 0.000 0.318 103 G HA3 0.527 4.487 3.960 -0.000 0.000 0.318 103 G C -0.927 174.111 174.900 0.229 0.000 1.597 103 G CA -0.739 44.498 45.100 0.228 0.000 1.022 103 G HN 0.727 nan 8.290 nan 0.000 0.506 104 I N 1.503 122.243 120.570 0.284 0.000 3.058 104 I HA -0.103 4.067 4.170 -0.000 0.000 0.316 104 I C 0.876 177.084 176.117 0.153 0.000 1.173 104 I CA -0.291 61.137 61.300 0.215 0.000 2.135 104 I CB -0.445 37.722 38.000 0.279 0.000 1.632 104 I HN 0.275 nan 8.210 nan 0.000 1.019 105 N N 4.776 123.531 118.700 0.091 0.000 2.383 105 N HA 0.041 4.781 4.740 -0.000 0.000 0.295 105 N C 0.994 176.470 175.510 -0.057 0.000 1.281 105 N CA 0.049 53.126 53.050 0.045 0.000 1.048 105 N CB 0.433 38.950 38.487 0.050 0.000 1.455 105 N HN 0.597 nan 8.380 nan 0.000 0.488 106 A N 3.205 125.981 122.820 -0.072 0.000 2.510 106 A HA 0.040 4.360 4.320 -0.000 0.000 0.232 106 A C 0.206 177.659 177.584 -0.218 0.000 1.715 106 A CA -0.091 51.785 52.037 -0.268 0.000 1.612 106 A CB -0.501 18.343 19.000 -0.261 0.000 0.795 106 A HN 0.368 nan 8.150 nan 0.000 0.637 107 V N 0.593 120.412 119.914 -0.158 0.000 2.348 107 V HA 0.045 4.165 4.120 -0.000 0.000 0.270 107 V C 0.720 176.755 176.094 -0.099 0.000 1.037 107 V CA -0.853 61.394 62.300 -0.088 0.000 0.872 107 V CB 0.556 32.363 31.823 -0.026 0.000 1.002 107 V HN 0.623 nan 8.190 nan 0.000 0.464 108 C N 5.547 124.806 119.300 -0.068 0.000 2.523 108 C HA 0.047 4.507 4.460 -0.000 0.000 0.406 108 C C 2.155 177.177 174.990 0.053 0.000 1.449 108 C CA 0.706 59.733 59.018 0.016 0.000 1.588 108 C CB -0.113 27.690 27.740 0.106 0.000 2.514 108 C HN 1.049 nan 8.230 nan 0.000 0.606 109 T N 1.827 116.414 114.554 0.056 0.000 3.113 109 T HA -0.064 4.286 4.350 -0.000 0.000 0.256 109 T C 1.519 176.258 174.700 0.066 0.000 1.131 109 T CA 1.234 63.349 62.100 0.026 0.000 1.074 109 T CB -0.378 68.381 68.868 -0.182 0.000 0.944 109 T HN 0.930 nan 8.240 nan 0.000 0.516 110 H N 0.503 119.589 119.070 0.026 0.000 2.275 110 H HA 0.179 4.735 4.556 -0.000 0.000 0.315 110 H C 1.579 176.906 175.328 -0.001 0.000 1.058 110 H CA 1.105 57.153 56.048 -0.001 0.000 1.387 110 H CB -0.114 29.651 29.762 0.005 0.000 1.435 110 H HN 0.336 nan 8.280 nan 0.000 0.530 111 L N -0.539 120.518 121.223 -0.276 0.000 2.642 111 L HA 0.322 4.662 4.340 -0.000 0.000 0.233 111 L C 0.520 177.381 176.870 -0.016 0.000 1.077 111 L CA 1.306 55.990 54.840 -0.259 0.000 0.879 111 L CB 1.018 42.980 42.059 -0.161 0.000 1.151 111 L HN 0.721 nan 8.230 nan 0.000 0.495 112 G N -0.215 108.626 108.800 0.068 0.000 2.932 112 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.180 112 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.180 112 G C -0.434 174.500 174.900 0.057 0.000 1.072 112 G CA -0.284 44.848 45.100 0.052 0.000 0.997 112 G HN 0.252 nan 8.290 nan 0.000 0.541 113 c N -0.014 118.627 118.600 0.069 0.000 2.707 113 c HA 0.722 5.292 4.570 -0.000 0.000 0.313 113 c C 0.853 174.952 174.090 0.015 0.000 1.209 113 c CA -0.884 55.469 56.329 0.040 0.000 1.635 113 c CB 1.856 44.389 42.510 0.039 0.000 2.206 113 c HN 0.611 nan 8.230 nan 0.000 0.485 114 V N 3.556 123.471 119.914 0.001 0.000 2.415 114 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 114 V C 0.386 176.479 176.094 -0.001 0.000 1.042 114 V CA 0.189 62.479 62.300 -0.017 0.000 1.000 114 V CB 0.391 32.206 31.823 -0.012 0.000 1.015 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 V N 9.070 128.961 119.914 -0.039 0.000 2.811 115 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 115 V C -1.482 174.664 176.094 0.087 0.000 1.063 115 V CA -0.918 61.386 62.300 0.006 0.000 1.088 115 V CB 1.141 32.920 31.823 -0.074 0.000 0.982 115 V HN 0.784 nan 8.190 nan 0.000 0.485 116 P HA 0.264 nan 4.420 nan 0.000 0.290 116 P C -1.587 176.052 177.300 0.566 0.000 1.283 116 P CA -0.779 62.505 63.100 0.307 0.000 0.869 116 P CB 1.411 33.225 31.700 0.191 0.000 1.100 117 W N 2.760 124.278 121.300 0.364 0.000 2.478 117 W HA 0.356 5.016 4.660 -0.000 0.000 0.318 117 W C -0.496 176.061 176.519 0.063 0.000 1.062 117 W CA -0.252 57.240 57.345 0.245 0.000 1.210 117 W CB 1.044 30.587 29.460 0.137 0.000 1.325 117 W HN 0.209 nan 8.180 nan 0.000 0.496 118 N N 4.034 122.344 118.700 -0.651 0.000 2.485 118 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 118 N C 0.370 175.149 175.510 -1.218 0.000 0.987 118 N CA 0.111 52.779 53.050 -0.638 0.000 0.940 118 N CB 1.770 40.025 38.487 -0.386 0.000 1.122 118 N HN 0.630 nan 8.380 nan 0.000 0.509 119 A N 2.515 124.728 122.820 -1.011 0.000 2.255 119 A HA 0.201 4.521 4.320 -0.000 0.000 0.206 119 A C 1.390 178.677 177.584 -0.495 0.000 1.193 119 A CA 1.078 52.523 52.037 -0.987 0.000 0.794 119 A CB -0.055 18.774 19.000 -0.285 0.000 0.794 119 A HN 0.667 nan 8.150 nan 0.000 0.481 120 A N -0.166 122.396 122.820 -0.429 0.000 2.283 120 A HA 0.225 4.545 4.320 -0.000 0.000 0.225 120 A C 1.460 178.895 177.584 -0.248 0.000 2.109 120 A CA 0.547 52.432 52.037 -0.253 0.000 0.889 120 A CB -0.308 18.584 19.000 -0.180 0.000 1.437 120 A HN 0.349 nan 8.150 nan 0.000 0.595 121 E N 0.946 121.003 120.200 -0.239 0.000 2.510 121 E HA -0.104 4.246 4.350 -0.000 0.000 0.202 121 E C -0.592 175.864 176.600 -0.239 0.000 1.072 121 E CA 0.380 56.664 56.400 -0.193 0.000 0.883 121 E CB -0.579 29.026 29.700 -0.158 0.000 0.818 121 E HN 0.602 nan 8.360 nan 0.000 0.548 122 N N 1.370 119.832 118.700 -0.396 0.000 2.698 122 N HA -0.208 4.532 4.740 -0.000 0.000 0.258 122 N C -1.100 174.223 175.510 -0.313 0.000 0.978 122 N CA 0.540 53.318 53.050 -0.454 0.000 0.777 122 N CB -0.451 37.920 38.487 -0.192 0.000 0.907 122 N HN 0.129 nan 8.380 nan 0.000 0.543 123 K N 1.075 121.260 120.400 -0.357 0.000 2.637 123 K HA 0.163 4.483 4.320 -0.000 0.000 0.248 123 K C -0.822 175.743 176.600 -0.059 0.000 0.971 123 K CA -0.628 55.569 56.287 -0.150 0.000 0.858 123 K CB 0.832 33.282 32.500 -0.084 0.000 1.170 123 K HN -0.023 nan 8.250 nan 0.000 0.443 124 F N 3.321 123.361 119.950 0.150 0.000 2.411 124 F HA -0.085 4.442 4.527 -0.000 0.000 0.305 124 F C 0.978 176.876 175.800 0.163 0.000 1.244 124 F CA 0.369 58.511 58.000 0.237 0.000 0.927 124 F CB -0.142 39.090 39.000 0.387 0.000 1.229 124 F HN 0.063 nan 8.300 nan 0.000 0.612 125 K N 2.611 123.147 120.400 0.227 0.000 2.121 125 K HA 0.019 4.338 4.320 -0.000 0.000 0.235 125 K C 0.236 176.916 176.600 0.133 0.000 1.200 125 K CA -0.137 56.223 56.287 0.121 0.000 1.115 125 K CB -0.142 32.377 32.500 0.032 0.000 1.474 125 K HN 0.531 nan 8.250 nan 0.000 0.295 126 C N 4.155 123.555 119.300 0.168 0.000 2.642 126 C HA 0.073 4.533 4.460 -0.000 0.000 0.420 126 C C -0.248 174.770 174.990 0.047 0.000 1.349 126 C CA -1.375 57.717 59.018 0.123 0.000 1.821 126 C CB 0.243 28.079 27.740 0.160 0.000 2.637 126 C HN 0.600 nan 8.230 nan 0.000 0.605 127 P HA 0.021 nan 4.420 nan 0.000 0.220 127 P C 1.768 179.008 177.300 -0.101 0.000 1.154 127 P CA 1.240 64.323 63.100 -0.028 0.000 0.830 127 P CB -0.181 31.510 31.700 -0.015 0.000 0.803 128 c N -0.436 118.066 118.600 -0.163 0.000 2.385 128 c HA -0.143 4.427 4.570 -0.000 0.000 0.275 128 c C 2.218 175.870 174.090 -0.730 0.000 1.207 128 c CA 1.750 57.812 56.329 -0.444 0.000 1.760 128 c CB -2.098 40.137 42.510 -0.458 0.000 2.051 128 c HN 0.431 nan 8.230 nan 0.000 0.467 129 H N -2.891 116.179 119.070 -0.000 0.000 3.540 129 H HA 0.327 4.883 4.556 -0.000 0.000 0.259 129 H C 1.141 176.405 175.328 -0.106 0.000 1.197 129 H CA 0.624 56.628 56.048 -0.073 0.000 1.136 129 H CB 0.221 29.873 29.762 -0.183 0.000 1.605 129 H HN 0.389 nan 8.280 nan 0.000 0.657 130 G N 1.357 110.151 108.800 -0.009 0.000 2.325 130 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 130 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 130 G C -0.378 174.477 174.900 -0.076 0.000 1.108 130 G CA 0.119 45.199 45.100 -0.034 0.000 0.881 130 G HN 0.253 nan 8.290 nan 0.000 0.494 131 S N -0.222 115.430 115.700 -0.080 0.000 2.499 131 S HA 0.533 5.003 4.470 -0.000 0.000 0.279 131 S C 0.435 174.922 174.600 -0.188 0.000 1.219 131 S CA -0.371 57.687 58.200 -0.236 0.000 1.062 131 S CB 1.363 64.358 63.200 -0.343 0.000 0.978 131 S HN 0.493 nan 8.310 nan 0.000 0.489 132 Q N 2.241 121.895 119.800 -0.242 0.000 2.815 132 Q HA 0.285 4.625 4.340 -0.000 0.000 0.329 132 Q C -1.200 174.775 176.000 -0.042 0.000 1.037 132 Q CA -0.357 55.401 55.803 -0.075 0.000 1.002 132 Q CB 0.136 28.832 28.738 -0.069 0.000 1.274 132 Q HN 0.615 nan 8.270 nan 0.000 0.452 133 Y N -0.034 120.352 120.300 0.142 0.000 2.607 133 Y HA -0.042 4.508 4.550 -0.000 0.000 0.348 133 Y C 1.006 176.987 175.900 0.135 0.000 1.261 133 Y CA -0.145 58.059 58.100 0.174 0.000 1.480 133 Y CB 0.338 39.008 38.460 0.349 0.000 1.358 133 Y HN 0.341 nan 8.280 nan 0.000 0.630 134 D N 0.237 120.781 120.400 0.240 0.000 2.314 134 D HA -0.031 4.609 4.640 -0.000 0.000 0.252 134 D C 0.840 177.160 176.300 0.035 0.000 1.295 134 D CA 0.082 54.142 54.000 0.099 0.000 0.995 134 D CB 0.245 41.090 40.800 0.075 0.000 1.125 134 D HN 0.709 nan 8.370 nan 0.000 0.537 135 E N -1.448 118.799 120.200 0.079 0.000 2.416 135 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 135 E C -0.082 176.559 176.600 0.069 0.000 1.091 135 E CA 0.247 56.782 56.400 0.225 0.000 0.889 135 E CB -0.041 29.960 29.700 0.501 0.000 1.015 135 E HN 0.178 nan 8.360 nan 0.000 0.479 136 T N -0.979 113.652 114.554 0.128 0.000 3.130 136 T HA 0.324 4.674 4.350 -0.000 0.000 0.288 136 T C 1.004 175.865 174.700 0.268 0.000 0.936 136 T CA -0.144 62.089 62.100 0.221 0.000 0.897 136 T CB 1.257 70.194 68.868 0.116 0.000 1.178 136 T HN 0.398 nan 8.240 nan 0.000 0.543 137 G N 2.675 111.704 108.800 0.382 0.000 2.179 137 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 137 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 137 G C 0.102 175.197 174.900 0.326 0.000 0.990 137 G CA -0.781 44.529 45.100 0.350 0.000 0.646 137 G HN 0.358 nan 8.290 nan 0.000 0.517 138 R N 0.982 121.624 120.500 0.237 0.000 2.441 138 R HA 0.278 4.618 4.340 -0.000 0.000 0.300 138 R C 0.618 176.989 176.300 0.119 0.000 1.284 138 R CA -0.077 56.096 56.100 0.122 0.000 1.069 138 R CB 0.813 31.130 30.300 0.028 0.000 1.087 138 R HN 0.498 nan 8.270 nan 0.000 0.519 139 V N 6.080 126.034 119.914 0.068 0.000 2.416 139 V HA -0.036 4.084 4.120 -0.000 0.000 0.267 139 V C 1.426 177.410 176.094 -0.182 0.000 1.007 139 V CA 0.417 62.547 62.300 -0.284 0.000 1.102 139 V CB -0.456 30.999 31.823 -0.613 0.000 1.035 139 V HN 0.636 nan 8.190 nan 0.000 0.473 140 I N 5.768 126.258 120.570 -0.134 0.000 2.584 140 I HA 0.139 4.309 4.170 -0.000 0.000 0.255 140 I C 1.172 177.218 176.117 -0.118 0.000 1.145 140 I CA 0.649 61.888 61.300 -0.101 0.000 1.462 140 I CB -0.219 37.740 38.000 -0.069 0.000 1.102 140 I HN 0.527 nan 8.210 nan 0.000 0.433 141 R N 0.308 120.717 120.500 -0.151 0.000 2.574 141 R HA 0.474 4.814 4.340 -0.000 0.000 0.288 141 R C 0.041 176.227 176.300 -0.191 0.000 1.004 141 R CA -0.429 55.587 56.100 -0.141 0.000 0.895 141 R CB 2.061 32.296 30.300 -0.107 0.000 1.191 141 R HN 0.043 nan 8.270 nan 0.000 0.444 142 G N 2.123 110.818 108.800 -0.175 0.000 2.580 142 G HA2 0.147 4.107 3.960 -0.000 0.000 0.225 142 G HA3 0.147 4.107 3.960 -0.000 0.000 0.225 142 G C -1.804 172.987 174.900 -0.182 0.000 1.521 142 G CA -0.558 44.421 45.100 -0.202 0.000 1.068 142 G HN 0.425 nan 8.290 nan 0.000 0.564 143 P HA 0.324 nan 4.420 nan 0.000 0.230 143 P C -0.488 176.652 177.300 -0.268 0.000 1.791 143 P CA 0.135 63.101 63.100 -0.223 0.000 1.020 143 P CB -0.032 31.525 31.700 -0.238 0.000 1.977 144 A N 4.060 126.749 122.820 -0.219 0.000 2.295 144 A HA 0.615 4.935 4.320 -0.000 0.000 0.318 144 A C -1.040 176.474 177.584 -0.117 0.000 1.134 144 A CA -1.366 50.570 52.037 -0.168 0.000 0.827 144 A CB 0.430 19.239 19.000 -0.317 0.000 1.136 144 A HN 0.189 nan 8.150 nan 0.000 0.493 145 P HA 0.157 nan 4.420 nan 0.000 0.204 145 P C -0.040 177.157 177.300 -0.171 0.000 1.215 145 P CA 0.605 63.657 63.100 -0.080 0.000 0.908 145 P CB 0.152 31.829 31.700 -0.039 0.000 0.738 146 L N -0.324 120.714 121.223 -0.308 0.000 2.342 146 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 146 L C 0.663 177.151 176.870 -0.637 0.000 1.008 146 L CA -0.904 53.604 54.840 -0.553 0.000 0.818 146 L CB 1.882 43.428 42.059 -0.856 0.000 1.296 146 L HN 0.006 nan 8.230 nan 0.000 0.427 147 S N 1.389 116.778 115.700 -0.517 0.000 2.587 147 S HA 0.083 4.553 4.470 -0.000 0.000 0.257 147 S C 0.196 174.471 174.600 -0.542 0.000 1.397 147 S CA -0.416 57.669 58.200 -0.191 0.000 0.983 147 S CB 0.096 63.192 63.200 -0.173 0.000 0.885 147 S HN 0.285 nan 8.310 nan 0.000 0.556 148 L N 1.219 122.133 121.223 -0.515 0.000 2.482 148 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 148 L C 1.099 177.835 176.870 -0.222 0.000 1.228 148 L CA -0.517 53.981 54.840 -0.570 0.000 0.827 148 L CB -0.116 41.513 42.059 -0.717 0.000 1.099 148 L HN 0.811 nan 8.230 nan 0.000 0.494 149 A N 2.629 125.416 122.820 -0.054 0.000 2.307 149 A HA 0.528 4.848 4.320 -0.000 0.000 0.271 149 A C -0.242 177.297 177.584 -0.074 0.000 1.188 149 A CA 0.160 52.108 52.037 -0.149 0.000 0.810 149 A CB 0.248 19.172 19.000 -0.127 0.000 1.123 149 A HN 0.482 nan 8.150 nan 0.000 0.509 150 L N -3.042 118.259 121.223 0.130 0.000 2.630 150 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 150 L C 0.171 176.912 176.870 -0.214 0.000 1.072 150 L CA -0.178 54.614 54.840 -0.080 0.000 0.885 150 L CB 0.809 42.639 42.059 -0.382 0.000 1.502 150 L HN 1.011 nan 8.230 nan 0.000 0.406 151 C N -1.815 117.445 119.300 -0.067 0.000 3.959 151 C HA 0.526 4.986 4.460 -0.000 0.000 0.307 151 C C 0.740 175.795 174.990 0.107 0.000 5.235 151 C CA -0.020 59.048 59.018 0.082 0.000 1.562 151 C CB 1.135 28.924 27.740 0.082 0.000 6.067 151 C HN 0.961 nan 8.230 nan 0.000 0.487 152 H N -0.860 118.354 119.070 0.240 0.000 3.766 152 H HA 0.683 5.239 4.556 -0.000 0.000 0.238 152 H C -0.056 175.337 175.328 0.108 0.000 1.565 152 H CA 0.457 56.611 56.048 0.177 0.000 1.479 152 H CB 0.674 30.497 29.762 0.102 0.000 0.719 152 H HN 0.796 nan 8.280 nan 0.000 0.717 153 A N 0.129 123.081 122.820 0.220 0.000 2.240 153 A HA 0.157 4.477 4.320 -0.000 0.000 0.225 153 A C 0.321 177.920 177.584 0.025 0.000 2.778 153 A CA 0.356 52.438 52.037 0.075 0.000 1.834 153 A CB -1.168 17.849 19.000 0.028 0.000 0.363 153 A HN 0.617 nan 8.150 nan 0.000 0.767 154 T N -2.777 111.789 114.554 0.021 0.000 1.701 154 T HA 0.830 5.180 4.350 -0.000 0.000 0.180 154 T C 0.192 174.881 174.700 -0.018 0.000 0.686 154 T CA 0.320 62.412 62.100 -0.012 0.000 1.314 154 T CB 0.660 69.508 68.868 -0.034 0.000 3.356 154 T HN 1.061 nan 8.240 nan 0.000 0.410 155 V N 0.428 120.327 119.914 -0.024 0.000 3.282 155 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 155 V C -1.226 174.852 176.094 -0.027 0.000 1.451 155 V CA -0.842 61.445 62.300 -0.022 0.000 1.062 155 V CB 2.060 33.872 31.823 -0.019 0.000 1.128 155 V HN 0.759 nan 8.190 nan 0.000 0.456 156 Q N 1.331 121.118 119.800 -0.022 0.000 2.055 156 Q HA 0.272 4.612 4.340 -0.000 0.000 0.226 156 Q C -0.750 175.240 176.000 -0.018 0.000 0.805 156 Q CA 0.540 56.329 55.803 -0.023 0.000 1.072 156 Q CB 0.607 29.332 28.738 -0.021 0.000 1.219 156 Q HN 1.062 nan 8.270 nan 0.000 0.451 157 D N 0.455 120.845 120.400 -0.016 0.000 3.244 157 D HA -0.091 4.549 4.640 -0.000 0.000 0.213 157 D C -0.139 176.157 176.300 -0.007 0.000 1.229 157 D CA 0.913 54.906 54.000 -0.011 0.000 0.619 157 D CB -0.788 40.005 40.800 -0.011 0.000 0.406 157 D HN 0.264 nan 8.370 nan 0.000 0.172 158 D N 0.301 120.699 120.400 -0.004 0.000 2.229 158 D HA -0.195 4.445 4.640 -0.000 0.000 0.162 158 D C -0.507 175.794 176.300 0.003 0.000 1.436 158 D CA 1.606 55.608 54.000 0.003 0.000 1.324 158 D CB -0.860 39.943 40.800 0.005 0.000 1.258 158 D HN 0.661 nan 8.370 nan 0.000 0.477 159 N N 1.529 120.224 118.700 -0.007 0.000 2.444 159 N HA 0.332 5.072 4.740 -0.000 0.000 0.262 159 N C 0.291 175.788 175.510 -0.021 0.000 0.974 159 N CA -0.235 52.806 53.050 -0.016 0.000 0.933 159 N CB 1.061 39.535 38.487 -0.022 0.000 1.137 159 N HN 0.254 nan 8.380 nan 0.000 0.498 160 I N 2.310 122.864 120.570 -0.027 0.000 2.755 160 I HA -0.099 4.070 4.170 -0.000 0.000 0.303 160 I C 0.645 176.748 176.117 -0.022 0.000 1.168 160 I CA -0.050 61.234 61.300 -0.027 0.000 1.588 160 I CB -0.419 37.556 38.000 -0.041 0.000 1.509 160 I HN 0.279 nan 8.210 nan 0.000 0.734 161 V N 5.684 125.590 119.914 -0.013 0.000 2.539 161 V HA 0.600 4.720 4.120 -0.000 0.000 0.292 161 V C -0.310 175.798 176.094 0.023 0.000 1.045 161 V CA -0.548 61.752 62.300 -0.002 0.000 0.945 161 V CB 1.901 33.718 31.823 -0.010 0.000 0.993 161 V HN 0.400 nan 8.190 nan 0.000 0.464 162 L N 3.292 124.554 121.223 0.065 0.000 2.225 162 L HA 0.965 5.305 4.340 -0.000 0.000 0.257 162 L C 0.253 177.222 176.870 0.163 0.000 1.101 162 L CA -0.176 54.765 54.840 0.168 0.000 1.073 162 L CB 1.450 43.642 42.059 0.222 0.000 1.627 162 L HN 1.131 nan 8.230 nan 0.000 0.518 163 T N -1.297 113.437 114.554 0.300 0.000 2.913 163 T HA 0.347 4.697 4.350 -0.000 0.000 0.341 163 T C -3.002 171.825 174.700 0.213 0.000 1.855 163 T CA -0.734 61.474 62.100 0.180 0.000 1.049 163 T CB 1.042 69.966 68.868 0.093 0.000 1.769 163 T HN 0.247 nan 8.240 nan 0.000 0.511 164 P HA -0.112 nan 4.420 nan 0.000 0.261 164 P C -1.266 176.068 177.300 0.056 0.000 1.101 164 P CA 0.662 63.799 63.100 0.061 0.000 0.751 164 P CB 0.167 31.882 31.700 0.024 0.000 0.683 165 W N 4.906 126.041 121.300 -0.275 0.000 2.335 165 W HA 0.401 5.061 4.660 -0.000 0.000 0.307 165 W C -0.250 175.981 176.519 -0.479 0.000 1.117 165 W CA 0.055 57.128 57.345 -0.454 0.000 1.228 165 W CB 1.098 30.185 29.460 -0.622 0.000 1.240 165 W HN 0.505 nan 8.180 nan 0.000 0.468 166 T N 0.762 114.769 114.554 -0.912 0.000 3.326 166 T HA 0.105 4.455 4.350 -0.000 0.000 0.302 166 T C -0.697 173.497 174.700 -0.844 0.000 0.908 166 T CA -0.303 61.337 62.100 -0.767 0.000 0.933 166 T CB -0.044 68.605 68.868 -0.366 0.000 1.194 166 T HN 0.315 nan 8.240 nan 0.000 0.585 167 E N 2.440 121.900 120.200 -1.233 0.000 2.223 167 E HA 0.443 4.793 4.350 -0.000 0.000 0.282 167 E C -0.282 175.772 176.600 -0.910 0.000 1.046 167 E CA -0.274 55.600 56.400 -0.876 0.000 0.857 167 E CB 0.508 29.786 29.700 -0.703 0.000 1.055 167 E HN 0.072 nan 8.360 nan 0.000 0.409 168 T N 3.841 118.161 114.554 -0.389 0.000 2.800 168 T HA -0.094 4.256 4.350 -0.000 0.000 0.283 168 T C 0.173 174.934 174.700 0.101 0.000 0.999 168 T CA 0.135 62.167 62.100 -0.114 0.000 1.176 168 T CB -0.091 68.757 68.868 -0.033 0.000 0.973 168 T HN 0.377 nan 8.240 nan 0.000 0.519 169 D N 1.730 122.364 120.400 0.390 0.000 2.548 169 D HA -0.049 4.591 4.640 -0.000 0.000 0.231 169 D C 0.997 177.600 176.300 0.505 0.000 1.142 169 D CA -0.260 54.145 54.000 0.674 0.000 0.866 169 D CB 0.356 41.580 40.800 0.706 0.000 1.190 169 D HN 0.520 nan 8.370 nan 0.000 0.469 170 F N 2.151 122.254 119.950 0.256 0.000 2.619 170 F HA 0.254 4.781 4.527 -0.000 0.000 0.293 170 F C 1.676 177.547 175.800 0.117 0.000 1.119 170 F CA 0.139 58.228 58.000 0.149 0.000 1.445 170 F CB -0.392 38.677 39.000 0.115 0.000 1.119 170 F HN 0.205 nan 8.300 nan 0.000 0.573 171 R N 0.566 120.824 120.500 -0.403 0.000 2.307 171 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 171 R C 1.076 177.320 176.300 -0.094 0.000 1.000 171 R CA 1.377 57.237 56.100 -0.399 0.000 1.023 171 R CB -0.601 29.468 30.300 -0.385 0.000 0.908 171 R HN 0.548 nan 8.270 nan 0.000 0.473 172 T N -5.306 109.272 114.554 0.040 0.000 2.958 172 T HA 0.304 4.654 4.350 -0.000 0.000 0.256 172 T C 1.504 176.263 174.700 0.097 0.000 0.983 172 T CA 0.339 62.490 62.100 0.085 0.000 0.924 172 T CB 1.046 70.006 68.868 0.154 0.000 1.136 172 T HN 0.266 nan 8.240 nan 0.000 0.506 173 G N 2.605 111.481 108.800 0.127 0.000 3.078 173 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.227 173 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.227 173 G C 0.137 175.107 174.900 0.116 0.000 1.306 173 G CA 0.590 45.761 45.100 0.119 0.000 0.841 173 G HN 1.011 nan 8.290 nan 0.000 0.530 174 E N 2.405 122.671 120.200 0.109 0.000 2.312 174 E HA 0.573 4.923 4.350 -0.000 0.000 0.259 174 E C 0.667 177.347 176.600 0.134 0.000 1.122 174 E CA -0.304 56.156 56.400 0.099 0.000 0.922 174 E CB 0.251 30.003 29.700 0.086 0.000 1.109 174 E HN 1.011 nan 8.360 nan 0.000 0.442 175 K N 0.457 120.919 120.400 0.105 0.000 2.585 175 K HA -0.098 4.222 4.320 -0.000 0.000 0.271 175 K C -1.921 174.825 176.600 0.242 0.000 0.994 175 K CA -0.337 56.020 56.287 0.116 0.000 1.085 175 K CB -0.745 31.807 32.500 0.086 0.000 0.802 175 K HN 0.432 nan 8.250 nan 0.000 0.476 176 P HA -0.119 nan 4.420 nan 0.000 0.272 176 P C 0.486 178.189 177.300 0.673 0.000 1.240 176 P CA -0.311 63.188 63.100 0.666 0.000 0.791 176 P CB 0.226 32.484 31.700 0.929 0.000 0.978 177 W N 1.268 122.990 121.300 0.704 0.000 3.109 177 W HA 0.048 4.708 4.660 -0.000 0.000 0.242 177 W C -0.581 176.307 176.519 0.615 0.000 1.318 177 W CA -0.576 57.031 57.345 0.437 0.000 1.491 177 W CB -1.512 28.011 29.460 0.105 0.000 1.120 177 W HN 0.569 nan 8.180 nan 0.000 0.715 178 W N -0.022 121.102 121.300 -0.295 0.000 1.265 178 W HA 0.476 5.136 4.660 -0.000 0.000 0.323 178 W C -2.187 174.308 176.519 -0.041 0.000 0.970 178 W CA -1.125 56.029 57.345 -0.317 0.000 1.099 178 W CB -1.011 27.986 29.460 -0.772 0.000 1.167 178 W HN -0.149 nan 8.180 nan 0.000 0.407 179 V N 0.000 119.926 119.914 0.020 0.000 2.409 179 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 179 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 179 V CB 0.000 31.752 31.823 -0.119 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556