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 1oge_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.809 122.173 120.400 -0.060 0.000 2.416 2 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 2 K C 0.413 176.940 176.600 -0.123 0.000 1.037 2 K CA 0.309 56.551 56.287 -0.076 0.000 0.995 2 K CB 0.825 33.297 32.500 -0.047 0.000 0.938 2 K HN 0.527 nan 8.250 nan 0.000 0.475 3 K N 2.280 122.541 120.400 -0.232 0.000 2.031 3 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 3 K C 0.514 176.867 176.600 -0.412 0.000 1.049 3 K CA 0.993 57.034 56.287 -0.411 0.000 0.939 3 K CB 0.024 32.086 32.500 -0.729 0.000 0.717 3 K HN 0.611 nan 8.250 nan 0.000 0.438 4 H N -1.174 117.896 119.070 0.000 0.000 2.693 4 H HA 0.466 5.021 4.556 -0.000 0.000 0.348 4 H C 0.657 175.987 175.328 0.003 0.000 1.222 4 H CA -0.022 56.027 56.048 0.002 0.000 1.270 4 H CB 1.264 31.028 29.762 0.003 0.000 1.798 4 H HN 0.379 nan 8.280 nan 0.000 0.592 5 G N 0.024 108.912 108.800 0.148 0.000 2.728 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.294 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.294 5 G C -0.342 174.588 174.900 0.050 0.000 1.342 5 G CA -0.368 44.780 45.100 0.079 0.000 0.866 5 G HN 0.710 nan 8.290 nan 0.000 0.534 6 I N 0.273 120.866 120.570 0.038 0.000 2.752 6 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 6 I C 1.881 178.006 176.117 0.014 0.000 1.188 6 I CA -0.285 61.031 61.300 0.027 0.000 1.427 6 I CB 0.800 38.818 38.000 0.030 0.000 1.365 6 I HN 0.748 nan 8.210 nan 0.000 0.585 7 L N 7.491 128.719 121.223 0.008 0.000 2.109 7 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 7 L C 1.210 178.066 176.870 -0.023 0.000 1.086 7 L CA 1.256 56.093 54.840 -0.006 0.000 0.760 7 L CB -0.596 41.460 42.059 -0.004 0.000 0.910 7 L HN 0.662 nan 8.230 nan 0.000 0.437 8 N N -0.225 118.466 118.700 -0.016 0.000 2.452 8 N HA -0.087 4.653 4.740 -0.000 0.000 0.266 8 N C 1.225 176.695 175.510 -0.066 0.000 1.209 8 N CA 0.712 53.738 53.050 -0.039 0.000 0.929 8 N CB 1.126 39.617 38.487 0.006 0.000 1.063 8 N HN 0.455 nan 8.380 nan 0.000 0.472 9 S N 4.090 119.695 115.700 -0.159 0.000 2.368 9 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 9 S C 1.455 175.988 174.600 -0.111 0.000 1.030 9 S CA 0.813 58.916 58.200 -0.161 0.000 0.999 9 S CB -0.415 62.650 63.200 -0.224 0.000 0.844 9 S HN 0.676 nan 8.310 nan 0.000 0.459 10 H N 2.035 121.114 119.070 0.015 0.000 2.321 10 H HA 0.115 4.671 4.556 -0.000 0.000 0.300 10 H C 2.260 177.599 175.328 0.018 0.000 1.087 10 H CA 1.468 57.526 56.048 0.016 0.000 1.319 10 H CB -0.682 29.090 29.762 0.017 0.000 1.379 10 H HN 0.365 nan 8.280 nan 0.000 0.501 11 L N 0.226 121.527 121.223 0.130 0.000 2.093 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 11 L C 2.875 179.780 176.870 0.057 0.000 1.085 11 L CA 0.826 55.717 54.840 0.084 0.000 0.755 11 L CB -0.561 41.538 42.059 0.067 0.000 0.904 11 L HN 0.217 nan 8.230 nan 0.000 0.435 12 A N 0.484 123.328 122.820 0.039 0.000 1.908 12 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 12 A C 2.313 179.919 177.584 0.037 0.000 1.181 12 A CA 1.774 53.829 52.037 0.030 0.000 0.627 12 A CB -0.343 18.665 19.000 0.013 0.000 0.818 12 A HN 0.343 nan 8.150 nan 0.000 0.445 13 K N -0.581 119.846 120.400 0.044 0.000 2.097 13 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 13 K C 1.729 178.356 176.600 0.045 0.000 1.049 13 K CA 1.227 57.541 56.287 0.045 0.000 0.933 13 K CB -0.240 32.295 32.500 0.058 0.000 0.717 13 K HN 0.381 nan 8.250 nan 0.000 0.442 14 I N 1.311 121.911 120.570 0.051 0.000 2.286 14 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 14 I C 2.196 178.337 176.117 0.040 0.000 1.104 14 I CA 1.360 62.686 61.300 0.043 0.000 1.397 14 I CB -0.908 37.120 38.000 0.047 0.000 1.072 14 I HN 0.170 nan 8.210 nan 0.000 0.417 15 L N 0.655 121.903 121.223 0.042 0.000 2.083 15 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 15 L C 2.767 179.660 176.870 0.040 0.000 1.083 15 L CA 1.234 56.099 54.840 0.041 0.000 0.752 15 L CB -0.739 41.345 42.059 0.042 0.000 0.899 15 L HN 0.178 nan 8.230 nan 0.000 0.433 16 A N -0.370 122.473 122.820 0.038 0.000 1.978 16 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 16 A C 1.780 179.386 177.584 0.037 0.000 1.170 16 A CA 1.980 54.039 52.037 0.037 0.000 0.636 16 A CB -0.354 18.666 19.000 0.033 0.000 0.810 16 A HN 0.370 nan 8.150 nan 0.000 0.448 17 D N -0.709 119.712 120.400 0.035 0.000 2.339 17 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 17 D C 0.301 176.623 176.300 0.035 0.000 1.050 17 D CA -0.053 53.967 54.000 0.033 0.000 0.856 17 D CB -0.051 40.766 40.800 0.028 0.000 0.922 17 D HN 0.370 nan 8.370 nan 0.000 0.518 18 L N 0.968 122.213 121.223 0.038 0.000 2.540 18 L HA 0.186 4.525 4.340 -0.000 0.000 0.276 18 L C 1.217 178.117 176.870 0.049 0.000 1.212 18 L CA 0.127 54.990 54.840 0.040 0.000 0.893 18 L CB 0.596 42.679 42.059 0.040 0.000 1.138 18 L HN -0.071 nan 8.230 nan 0.000 0.491 19 G N 0.924 109.755 108.800 0.052 0.000 2.685 19 G HA2 0.249 4.209 3.960 -0.000 0.000 0.298 19 G HA3 0.249 4.209 3.960 -0.000 0.000 0.298 19 G C -1.181 173.780 174.900 0.102 0.000 1.277 19 G CA -0.592 44.551 45.100 0.072 0.000 0.986 19 G HN 0.714 nan 8.290 nan 0.000 0.487 20 H N -0.375 118.681 119.070 -0.023 0.000 3.070 20 H HA 0.189 4.745 4.556 -0.000 0.000 0.313 20 H C 1.476 176.783 175.328 -0.036 0.000 0.997 20 H CA 1.458 57.477 56.048 -0.047 0.000 1.438 20 H CB 0.423 30.138 29.762 -0.078 0.000 1.455 20 H HN 0.987 nan 8.280 nan 0.000 0.575 21 T N 0.366 114.939 114.554 0.031 0.000 6.445 21 T HA -0.222 4.128 4.350 -0.000 0.000 0.280 21 T C 0.100 174.774 174.700 -0.043 0.000 2.174 21 T CA 0.743 62.784 62.100 -0.098 0.000 3.648 21 T CB -1.608 67.120 68.868 -0.234 0.000 1.091 21 T HN 0.653 nan 8.240 nan 0.000 1.002 22 D N 2.634 123.030 120.400 -0.007 0.000 2.419 22 D HA 0.497 5.137 4.640 -0.000 0.000 0.236 22 D C 0.482 176.774 176.300 -0.013 0.000 1.165 22 D CA 0.395 54.389 54.000 -0.010 0.000 0.882 22 D CB 0.654 41.458 40.800 0.008 0.000 1.201 22 D HN 0.665 nan 8.370 nan 0.000 0.443 23 K N 0.824 121.209 120.400 -0.025 0.000 2.318 23 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 23 K C -0.282 176.304 176.600 -0.023 0.000 0.942 23 K CA -0.834 55.434 56.287 -0.032 0.000 0.808 23 K CB 2.198 34.663 32.500 -0.059 0.000 1.189 23 K HN 0.440 nan 8.250 nan 0.000 0.428 24 I N -1.963 118.599 120.570 -0.012 0.000 2.828 24 I HA 0.643 4.813 4.170 -0.000 0.000 0.302 24 I C -1.037 175.088 176.117 0.014 0.000 1.101 24 I CA -1.210 60.092 61.300 0.004 0.000 1.031 24 I CB 2.050 40.063 38.000 0.023 0.000 1.231 24 I HN 0.201 nan 8.210 nan 0.000 0.427 25 V N 5.121 125.054 119.914 0.031 0.000 2.628 25 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 25 V C -0.142 176.026 176.094 0.124 0.000 1.045 25 V CA -0.507 61.840 62.300 0.078 0.000 0.905 25 V CB 1.998 33.849 31.823 0.048 0.000 0.997 25 V HN 0.551 nan 8.190 nan 0.000 0.436 26 I N 3.506 124.196 120.570 0.200 0.000 2.382 26 I HA 0.742 4.912 4.170 -0.000 0.000 0.286 26 I C 0.207 176.515 176.117 0.318 0.000 1.002 26 I CA -0.324 61.113 61.300 0.229 0.000 1.135 26 I CB 1.657 39.787 38.000 0.216 0.000 1.288 26 I HN 0.735 nan 8.210 nan 0.000 0.448 27 A N 4.609 127.574 122.820 0.241 0.000 2.354 27 A HA 0.714 5.034 4.320 -0.000 0.000 0.321 27 A C -0.888 176.793 177.584 0.162 0.000 1.125 27 A CA -0.714 51.443 52.037 0.199 0.000 0.799 27 A CB 1.189 20.275 19.000 0.143 0.000 1.293 27 A HN 0.742 nan 8.150 nan 0.000 0.452 28 D N 0.120 120.562 120.400 0.069 0.000 2.433 28 D HA 0.450 5.090 4.640 -0.000 0.000 0.255 28 D C 1.015 177.313 176.300 -0.003 0.000 1.226 28 D CA 0.116 54.127 54.000 0.019 0.000 1.015 28 D CB 0.603 41.344 40.800 -0.098 0.000 1.091 28 D HN 0.492 nan 8.370 nan 0.000 0.527 29 A N -0.656 122.137 122.820 -0.045 0.000 2.178 29 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 29 A C 1.852 179.345 177.584 -0.152 0.000 1.157 29 A CA 1.367 53.359 52.037 -0.075 0.000 0.689 29 A CB -1.073 17.874 19.000 -0.088 0.000 0.787 29 A HN 0.662 nan 8.150 nan 0.000 0.465 30 G N -1.381 107.306 108.800 -0.187 0.000 2.850 30 G HA2 0.345 4.305 3.960 -0.000 0.000 0.211 30 G HA3 0.345 4.305 3.960 -0.000 0.000 0.211 30 G C 0.386 175.237 174.900 -0.082 0.000 1.124 30 G CA -0.134 44.865 45.100 -0.167 0.000 0.769 30 G HN 0.384 nan 8.290 nan 0.000 0.535 31 L N 3.406 124.607 121.223 -0.036 0.000 2.559 31 L HA 0.281 4.621 4.340 -0.000 0.000 0.274 31 L C -1.543 175.341 176.870 0.024 0.000 1.205 31 L CA -1.474 53.386 54.840 0.034 0.000 0.907 31 L CB 0.160 42.278 42.059 0.097 0.000 1.153 31 L HN -0.027 nan 8.230 nan 0.000 0.490 32 P HA 0.135 nan 4.420 nan 0.000 0.275 32 P C -1.259 176.045 177.300 0.007 0.000 1.228 32 P CA -0.327 62.778 63.100 0.007 0.000 0.786 32 P CB 1.253 32.955 31.700 0.004 0.000 0.927 33 V N 4.432 124.345 119.914 -0.002 0.000 2.370 33 V HA 0.262 4.382 4.120 -0.000 0.000 0.283 33 V C -1.868 174.215 176.094 -0.017 0.000 1.023 33 V CA -1.616 60.679 62.300 -0.008 0.000 0.857 33 V CB 0.721 32.541 31.823 -0.005 0.000 0.985 33 V HN 0.586 nan 8.190 nan 0.000 0.443 34 P HA 0.114 nan 4.420 nan 0.000 0.269 34 P C -0.387 176.898 177.300 -0.025 0.000 1.217 34 P CA -0.258 62.823 63.100 -0.031 0.000 0.783 34 P CB 0.396 32.070 31.700 -0.044 0.000 0.898 35 D N 0.547 120.933 120.400 -0.023 0.000 2.414 35 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 35 D C 1.466 177.754 176.300 -0.021 0.000 1.129 35 D CA 1.343 55.332 54.000 -0.019 0.000 0.885 35 D CB 0.643 41.433 40.800 -0.017 0.000 1.198 35 D HN 0.684 nan 8.370 nan 0.000 0.437 36 G N 0.984 109.773 108.800 -0.018 0.000 2.199 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 36 G C 0.232 175.120 174.900 -0.019 0.000 0.982 36 G CA 0.105 45.194 45.100 -0.018 0.000 0.632 36 G HN 0.483 nan 8.290 nan 0.000 0.529 37 V N 1.869 121.770 119.914 -0.021 0.000 2.394 37 V HA 0.634 4.754 4.120 -0.000 0.000 0.282 37 V C 0.727 176.810 176.094 -0.018 0.000 1.031 37 V CA -0.793 61.493 62.300 -0.022 0.000 0.881 37 V CB 1.596 33.402 31.823 -0.028 0.000 0.982 37 V HN 0.479 nan 8.190 nan 0.000 0.451 38 L N 5.468 126.681 121.223 -0.016 0.000 2.499 38 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 38 L C 0.217 177.077 176.870 -0.017 0.000 1.195 38 L CA 0.762 55.591 54.840 -0.018 0.000 0.882 38 L CB 0.149 42.199 42.059 -0.014 0.000 1.133 38 L HN 0.715 nan 8.230 nan 0.000 0.483 39 K N 6.586 126.971 120.400 -0.025 0.000 2.358 39 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 39 K C -1.390 175.187 176.600 -0.039 0.000 0.956 39 K CA -0.529 55.747 56.287 -0.020 0.000 0.834 39 K CB 0.765 33.256 32.500 -0.015 0.000 1.102 39 K HN 0.700 nan 8.250 nan 0.000 0.431 40 I N 3.608 124.165 120.570 -0.021 0.000 2.354 40 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 40 I C -0.555 175.567 176.117 0.008 0.000 1.007 40 I CA -0.769 60.511 61.300 -0.034 0.000 1.167 40 I CB 1.461 39.465 38.000 0.007 0.000 1.320 40 I HN 0.531 nan 8.210 nan 0.000 0.458 41 D N 7.031 127.431 120.400 0.001 0.000 2.359 41 D HA 0.303 4.942 4.640 -0.000 0.000 0.230 41 D C 0.442 176.773 176.300 0.052 0.000 1.118 41 D CA -0.109 53.909 54.000 0.030 0.000 0.844 41 D CB 1.450 42.262 40.800 0.021 0.000 1.059 41 D HN 0.448 nan 8.370 nan 0.000 0.493 42 L N 2.236 123.498 121.223 0.065 0.000 2.616 42 L HA 0.085 4.425 4.340 -0.000 0.000 0.229 42 L C 1.143 178.050 176.870 0.062 0.000 1.110 42 L CA -0.188 54.693 54.840 0.069 0.000 0.884 42 L CB -0.104 41.997 42.059 0.069 0.000 1.115 42 L HN 0.312 nan 8.230 nan 0.000 0.481 43 S N 0.103 115.843 115.700 0.067 0.000 2.558 43 S HA 0.050 4.519 4.470 -0.000 0.000 0.287 43 S C 0.479 175.110 174.600 0.052 0.000 1.321 43 S CA -0.225 58.017 58.200 0.070 0.000 1.048 43 S CB 1.531 64.788 63.200 0.094 0.000 0.844 43 S HN 0.177 nan 8.310 nan 0.000 0.512 44 L N 1.450 122.696 121.223 0.038 0.000 2.641 44 L HA 0.514 4.854 4.340 -0.000 0.000 0.207 44 L C 0.203 177.077 176.870 0.006 0.000 1.049 44 L CA 0.956 55.809 54.840 0.021 0.000 0.866 44 L CB -0.168 41.899 42.059 0.013 0.000 1.264 44 L HN 1.039 nan 8.230 nan 0.000 0.483 45 K N -1.539 118.854 120.400 -0.012 0.000 2.578 45 K HA 0.475 4.795 4.320 -0.000 0.000 0.287 45 K C -2.893 173.633 176.600 -0.124 0.000 1.010 45 K CA -1.822 54.428 56.287 -0.062 0.000 0.889 45 K CB 0.717 33.176 32.500 -0.069 0.000 1.514 45 K HN -0.352 nan 8.250 nan 0.000 0.424 46 P HA 0.014 nan 4.420 nan 0.000 0.260 46 P C 0.459 177.589 177.300 -0.283 0.000 1.185 46 P CA 1.822 64.562 63.100 -0.599 0.000 0.763 46 P CB 0.258 31.339 31.700 -1.031 0.000 0.776 47 G N 2.028 110.757 108.800 -0.118 0.000 2.176 47 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 47 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 47 G C -0.427 174.469 174.900 -0.008 0.000 0.979 47 G CA -0.154 44.928 45.100 -0.030 0.000 0.641 47 G HN 0.589 nan 8.290 nan 0.000 0.530 48 L N 1.075 122.296 121.223 -0.004 0.000 2.491 48 L HA 0.715 5.054 4.340 -0.000 0.000 0.267 48 L C -2.543 174.344 176.870 0.029 0.000 0.971 48 L CA -2.173 52.671 54.840 0.007 0.000 0.857 48 L CB 2.000 44.053 42.059 -0.011 0.000 1.226 48 L HN -0.108 nan 8.230 nan 0.000 0.408 49 P HA 0.456 nan 4.420 nan 0.000 0.276 49 P C -1.204 176.123 177.300 0.046 0.000 1.261 49 P CA -0.454 62.666 63.100 0.032 0.000 0.800 49 P CB 0.805 32.524 31.700 0.032 0.000 1.066 50 A N 0.825 123.660 122.820 0.026 0.000 2.293 50 A HA 0.309 4.629 4.320 -0.000 0.000 0.302 50 A C 0.801 178.413 177.584 0.046 0.000 1.119 50 A CA -0.368 51.693 52.037 0.039 0.000 0.823 50 A CB -0.490 18.506 19.000 -0.007 0.000 1.097 50 A HN 0.633 nan 8.150 nan 0.000 0.491 51 F N 0.922 120.842 119.950 -0.050 0.000 2.091 51 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 51 F C 2.231 177.963 175.800 -0.114 0.000 1.103 51 F CA 2.690 60.663 58.000 -0.045 0.000 1.228 51 F CB -0.207 38.769 39.000 -0.040 0.000 0.984 51 F HN 0.773 nan 8.300 nan 0.000 0.477 52 Q N -0.105 119.496 119.800 -0.333 0.000 2.050 52 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 52 Q C 1.964 177.742 176.000 -0.370 0.000 0.980 52 Q CA 1.774 57.092 55.803 -0.809 0.000 0.840 52 Q CB -0.354 27.706 28.738 -1.129 0.000 0.898 52 Q HN 0.471 nan 8.270 nan 0.000 0.424 53 D N -0.343 119.943 120.400 -0.191 0.000 2.144 53 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 53 D C 1.810 178.081 176.300 -0.049 0.000 0.984 53 D CA 1.398 55.359 54.000 -0.065 0.000 0.834 53 D CB -0.097 40.681 40.800 -0.036 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 T N 0.899 115.400 114.554 -0.088 0.000 2.770 54 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 54 T C 2.111 176.770 174.700 -0.069 0.000 1.039 54 T CA 1.335 63.399 62.100 -0.061 0.000 1.142 54 T CB -0.241 68.599 68.868 -0.048 0.000 0.868 54 T HN 0.165 nan 8.240 nan 0.000 0.435 55 A N 1.497 124.211 122.820 -0.177 0.000 1.940 55 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 55 A C 2.608 180.234 177.584 0.070 0.000 1.176 55 A CA 1.838 53.834 52.037 -0.068 0.000 0.631 55 A CB -1.039 17.844 19.000 -0.195 0.000 0.814 55 A HN 0.507 nan 8.150 nan 0.000 0.446 56 A N -0.586 122.283 122.820 0.082 0.000 1.898 56 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 56 A C 2.225 179.821 177.584 0.020 0.000 1.181 56 A CA 1.732 53.808 52.037 0.065 0.000 0.620 56 A CB -0.879 18.202 19.000 0.134 0.000 0.819 56 A HN 0.382 nan 8.150 nan 0.000 0.442 57 V N 0.196 120.124 119.914 0.024 0.000 2.295 57 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 57 V C 2.513 178.626 176.094 0.032 0.000 1.049 57 V CA 1.528 63.841 62.300 0.022 0.000 1.024 57 V CB -0.696 31.139 31.823 0.021 0.000 0.648 57 V HN 0.477 nan 8.190 nan 0.000 0.447 58 L N 0.230 121.482 121.223 0.047 0.000 2.083 58 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 58 L C 2.727 179.652 176.870 0.091 0.000 1.083 58 L CA 2.405 57.288 54.840 0.071 0.000 0.752 58 L CB -1.732 40.380 42.059 0.087 0.000 0.899 58 L HN 0.402 nan 8.230 nan 0.000 0.433 59 A N 0.606 123.482 122.820 0.093 0.000 1.940 59 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 59 A C 2.009 179.603 177.584 0.016 0.000 1.176 59 A CA 1.749 53.825 52.037 0.066 0.000 0.631 59 A CB -0.448 18.457 19.000 -0.158 0.000 0.814 59 A HN 0.686 nan 8.150 nan 0.000 0.446 60 E N -1.324 118.876 120.200 0.000 0.000 2.478 60 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 60 E C 0.742 177.352 176.600 0.015 0.000 1.045 60 E CA 0.566 56.964 56.400 -0.003 0.000 0.868 60 E CB 0.088 29.781 29.700 -0.013 0.000 0.885 60 E HN 0.475 nan 8.360 nan 0.000 0.505 61 E N 0.281 120.500 120.200 0.031 0.000 2.490 61 E HA 0.228 4.578 4.350 -0.000 0.000 0.209 61 E C 0.172 176.797 176.600 0.042 0.000 0.971 61 E CA 0.105 56.526 56.400 0.035 0.000 0.988 61 E CB 0.857 30.580 29.700 0.038 0.000 1.029 61 E HN 0.317 nan 8.360 nan 0.000 0.496 62 M N 0.338 119.970 119.600 0.053 0.000 2.464 62 M HA 0.572 5.051 4.480 -0.000 0.000 0.308 62 M C -1.483 174.855 176.300 0.064 0.000 1.127 62 M CA -0.731 54.604 55.300 0.058 0.000 0.913 62 M CB 2.178 34.819 32.600 0.068 0.000 1.689 62 M HN -0.117 nan 8.290 nan 0.000 0.445 63 A N 4.410 127.258 122.820 0.047 0.000 2.343 63 A HA 0.562 4.881 4.320 -0.000 0.000 0.305 63 A C -0.875 176.740 177.584 0.052 0.000 1.308 63 A CA -0.494 51.567 52.037 0.040 0.000 0.949 63 A CB -0.282 18.722 19.000 0.006 0.000 1.148 63 A HN 0.615 nan 8.150 nan 0.000 0.545 64 V N 3.629 123.596 119.914 0.088 0.000 2.394 64 V HA 0.243 4.362 4.120 -0.000 0.000 0.282 64 V C 0.966 177.098 176.094 0.064 0.000 1.031 64 V CA 0.079 62.427 62.300 0.081 0.000 0.881 64 V CB 1.119 33.026 31.823 0.139 0.000 0.982 64 V HN 1.080 nan 8.190 nan 0.000 0.451 65 E N 3.405 123.626 120.200 0.036 0.000 2.489 65 E HA 0.275 4.625 4.350 -0.000 0.000 0.204 65 E C 0.372 176.980 176.600 0.014 0.000 1.006 65 E CA -0.277 56.145 56.400 0.037 0.000 0.936 65 E CB 0.925 30.663 29.700 0.063 0.000 1.002 65 E HN 0.555 nan 8.360 nan 0.000 0.488 66 K N 0.656 121.040 120.400 -0.028 0.000 2.583 66 K HA 0.333 4.653 4.320 -0.000 0.000 0.260 66 K C -2.010 174.500 176.600 -0.151 0.000 0.931 66 K CA -0.654 55.594 56.287 -0.065 0.000 0.849 66 K CB 2.440 34.916 32.500 -0.041 0.000 1.347 66 K HN -0.007 nan 8.250 nan 0.000 0.425 67 V N 4.824 124.617 119.914 -0.201 0.000 2.604 67 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 67 V C -0.412 175.570 176.094 -0.187 0.000 1.043 67 V CA -0.773 61.354 62.300 -0.287 0.000 0.888 67 V CB 1.663 33.179 31.823 -0.511 0.000 0.995 67 V HN 0.632 nan 8.190 nan 0.000 0.429 68 I N 3.375 123.878 120.570 -0.112 0.000 2.466 68 I HA 0.834 5.004 4.170 -0.000 0.000 0.289 68 I C 0.081 176.232 176.117 0.056 0.000 1.026 68 I CA -0.424 60.847 61.300 -0.048 0.000 1.078 68 I CB 1.926 39.944 38.000 0.029 0.000 1.249 68 I HN 0.756 nan 8.210 nan 0.000 0.429 69 A N 4.284 127.016 122.820 -0.146 0.000 2.486 69 A HA 0.957 5.277 4.320 -0.000 0.000 0.289 69 A C -0.893 176.588 177.584 -0.172 0.000 1.176 69 A CA -0.728 51.185 52.037 -0.206 0.000 0.757 69 A CB 1.571 20.398 19.000 -0.289 0.000 1.337 69 A HN 0.740 nan 8.150 nan 0.000 0.423 70 A N -0.286 122.374 122.820 -0.266 0.000 2.309 70 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 70 A C 1.241 178.875 177.584 0.083 0.000 1.165 70 A CA 0.231 52.229 52.037 -0.065 0.000 0.821 70 A CB 0.266 19.229 19.000 -0.063 0.000 1.102 70 A HN 2.148 nan 8.150 nan 0.000 0.500 71 A N 2.013 124.917 122.820 0.141 0.000 1.917 71 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 71 A C 1.619 179.146 177.584 -0.095 0.000 1.182 71 A CA 2.265 54.359 52.037 0.094 0.000 0.633 71 A CB -0.658 18.354 19.000 0.020 0.000 0.819 71 A HN 0.875 nan 8.150 nan 0.000 0.448 72 E N -0.341 119.705 120.200 -0.258 0.000 2.284 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 72 E C 1.636 177.954 176.600 -0.470 0.000 1.008 72 E CA 1.015 57.083 56.400 -0.553 0.000 0.829 72 E CB -0.507 28.422 29.700 -1.286 0.000 0.744 72 E HN 0.765 nan 8.360 nan 0.000 0.491 73 I N 0.631 121.054 120.570 -0.245 0.000 2.226 73 I HA -0.348 3.821 4.170 -0.000 0.000 0.245 73 I C 1.671 177.759 176.117 -0.049 0.000 1.100 73 I CA 1.347 62.594 61.300 -0.088 0.000 1.374 73 I CB 0.054 38.055 38.000 0.002 0.000 1.057 73 I HN 0.054 nan 8.210 nan 0.000 0.413 74 K N 0.632 121.004 120.400 -0.047 0.000 2.113 74 K HA -0.209 4.110 4.320 -0.000 0.000 0.208 74 K C 1.978 178.534 176.600 -0.074 0.000 1.047 74 K CA 1.695 57.943 56.287 -0.066 0.000 0.928 74 K CB -0.212 32.192 32.500 -0.161 0.000 0.716 74 K HN 0.474 nan 8.250 nan 0.000 0.446 75 A N 0.384 123.139 122.820 -0.107 0.000 1.887 75 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 75 A C 2.110 179.652 177.584 -0.071 0.000 1.221 75 A CA 0.936 52.919 52.037 -0.091 0.000 0.635 75 A CB -0.219 18.714 19.000 -0.112 0.000 0.881 75 A HN 0.124 nan 8.150 nan 0.000 0.456 76 S N 0.104 115.744 115.700 -0.100 0.000 2.453 76 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 76 S C 0.807 175.411 174.600 0.007 0.000 1.005 76 S CA 0.749 58.929 58.200 -0.034 0.000 0.949 76 S CB -0.094 63.104 63.200 -0.003 0.000 0.774 76 S HN 0.536 nan 8.310 nan 0.000 0.510 77 N N 0.813 119.509 118.700 -0.006 0.000 2.726 77 N HA 0.197 4.937 4.740 -0.000 0.000 0.253 77 N C 0.359 175.880 175.510 0.018 0.000 1.530 77 N CA -0.020 53.034 53.050 0.007 0.000 0.772 77 N CB 1.101 39.584 38.487 -0.006 0.000 1.220 77 N HN 0.037 nan 8.380 nan 0.000 0.508 78 Q N 0.928 120.740 119.800 0.020 0.000 2.124 78 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 78 Q C 1.514 177.555 176.000 0.068 0.000 0.977 78 Q CA 1.855 57.679 55.803 0.034 0.000 0.850 78 Q CB 0.147 28.898 28.738 0.021 0.000 0.901 78 Q HN 0.638 nan 8.270 nan 0.000 0.429 79 E N -0.676 119.564 120.200 0.067 0.000 2.051 79 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 79 E C 1.556 178.248 176.600 0.154 0.000 0.991 79 E CA 1.352 57.809 56.400 0.096 0.000 0.799 79 E CB -0.058 29.684 29.700 0.070 0.000 0.748 79 E HN 0.417 nan 8.360 nan 0.000 0.449 80 N N 0.007 118.784 118.700 0.129 0.000 2.270 80 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 80 N C 1.587 177.272 175.510 0.292 0.000 1.016 80 N CA 1.012 54.185 53.050 0.206 0.000 0.870 80 N CB -0.103 38.418 38.487 0.058 0.000 0.979 80 N HN 0.207 nan 8.380 nan 0.000 0.431 81 A N 1.404 124.338 122.820 0.190 0.000 1.930 81 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 81 A C 2.210 179.938 177.584 0.241 0.000 1.175 81 A CA 1.252 53.417 52.037 0.214 0.000 0.627 81 A CB -0.316 18.770 19.000 0.143 0.000 0.815 81 A HN 0.227 nan 8.150 nan 0.000 0.443 82 K N -1.520 119.005 120.400 0.207 0.000 2.062 82 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 82 K C 1.790 178.519 176.600 0.214 0.000 1.051 82 K CA 1.288 57.681 56.287 0.176 0.000 0.941 82 K CB -0.329 32.252 32.500 0.135 0.000 0.719 82 K HN 0.358 nan 8.250 nan 0.000 0.440 83 F N 2.016 122.046 119.950 0.133 0.000 2.091 83 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 83 F C 1.704 177.599 175.800 0.160 0.000 1.103 83 F CA 1.584 59.664 58.000 0.132 0.000 1.228 83 F CB -0.222 38.879 39.000 0.168 0.000 0.984 83 F HN -0.017 nan 8.300 nan 0.000 0.477 84 L N -0.089 121.383 121.223 0.416 0.000 2.012 84 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 84 L C 2.619 179.645 176.870 0.260 0.000 1.073 84 L CA 1.493 56.574 54.840 0.401 0.000 0.748 84 L CB -0.860 41.464 42.059 0.441 0.000 0.891 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 E N 0.402 120.725 120.200 0.205 0.000 2.070 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 85 E C 1.854 178.486 176.600 0.055 0.000 1.004 85 E CA 1.611 58.102 56.400 0.151 0.000 0.805 85 E CB -0.582 29.200 29.700 0.135 0.000 0.744 85 E HN 0.632 nan 8.360 nan 0.000 0.451 86 N N 0.453 119.137 118.700 -0.027 0.000 2.058 86 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 86 N C 1.974 177.346 175.510 -0.231 0.000 1.037 86 N CA 0.803 53.780 53.050 -0.123 0.000 0.848 86 N CB -0.193 38.195 38.487 -0.165 0.000 1.021 86 N HN -0.013 nan 8.380 nan 0.000 0.422 87 L N 0.400 121.375 121.223 -0.413 0.000 2.046 87 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 87 L C 0.112 176.606 176.870 -0.627 0.000 1.077 87 L CA 1.660 56.122 54.840 -0.631 0.000 0.747 87 L CB -0.329 41.172 42.059 -0.931 0.000 0.896 87 L HN 0.067 nan 8.230 nan 0.000 0.432 88 F N -0.509 119.388 119.950 -0.088 0.000 2.578 88 F HA 0.273 4.800 4.527 -0.000 0.000 0.314 88 F C 1.739 177.526 175.800 -0.022 0.000 1.225 88 F CA -0.288 57.689 58.000 -0.039 0.000 1.215 88 F CB -0.306 38.688 39.000 -0.011 0.000 1.448 88 F HN -0.105 nan 8.300 nan 0.000 0.548 89 S N 0.147 115.872 115.700 0.042 0.000 2.343 89 S HA -0.199 4.270 4.470 -0.000 0.000 0.219 89 S C 1.793 176.427 174.600 0.058 0.000 1.033 89 S CA 1.449 59.671 58.200 0.037 0.000 1.014 89 S CB -0.146 63.047 63.200 -0.011 0.000 0.915 89 S HN 0.588 nan 8.310 nan 0.000 0.435 90 E N 0.642 120.872 120.200 0.050 0.000 2.482 90 E HA 0.023 4.373 4.350 -0.000 0.000 0.196 90 E C -0.004 176.639 176.600 0.071 0.000 1.047 90 E CA 0.241 56.671 56.400 0.049 0.000 0.869 90 E CB 0.072 29.790 29.700 0.031 0.000 0.836 90 E HN 0.418 nan 8.360 nan 0.000 0.520 91 Q N 0.915 120.785 119.800 0.116 0.000 2.230 91 Q HA 0.152 4.492 4.340 -0.000 0.000 0.248 91 Q C -0.489 175.555 176.000 0.073 0.000 0.915 91 Q CA -0.197 55.670 55.803 0.107 0.000 0.900 91 Q CB 1.117 29.955 28.738 0.167 0.000 1.229 91 Q HN 0.037 nan 8.270 nan 0.000 0.439 92 E N 2.219 122.442 120.200 0.038 0.000 2.299 92 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 92 E C -0.914 175.688 176.600 0.002 0.000 1.043 92 E CA -0.059 56.358 56.400 0.028 0.000 0.895 92 E CB 0.379 30.090 29.700 0.018 0.000 1.011 92 E HN 0.504 nan 8.360 nan 0.000 0.432 93 I N 4.950 125.535 120.570 0.024 0.000 2.328 93 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 93 I C 0.071 176.177 176.117 -0.019 0.000 1.012 93 I CA -0.445 60.837 61.300 -0.030 0.000 1.195 93 I CB 1.308 39.327 38.000 0.031 0.000 1.350 93 I HN 0.575 nan 8.210 nan 0.000 0.464 94 E N 6.287 126.426 120.200 -0.101 0.000 2.191 94 E HA 0.394 4.743 4.350 -0.000 0.000 0.278 94 E C -1.701 174.804 176.600 -0.159 0.000 0.972 94 E CA -0.537 55.845 56.400 -0.030 0.000 0.804 94 E CB 1.278 30.974 29.700 -0.007 0.000 1.110 94 E HN 0.378 nan 8.360 nan 0.000 0.394 95 Y N 3.219 123.541 120.300 0.038 0.000 2.409 95 Y HA 0.492 5.041 4.550 -0.000 0.000 0.339 95 Y C -0.099 175.829 175.900 0.046 0.000 1.033 95 Y CA -0.556 57.567 58.100 0.038 0.000 1.094 95 Y CB 1.403 39.871 38.460 0.013 0.000 1.210 95 Y HN 0.401 nan 8.280 nan 0.000 0.456 96 L N 1.198 122.538 121.223 0.194 0.000 2.341 96 L HA 0.572 4.912 4.340 -0.000 0.000 0.254 96 L C -0.391 176.568 176.870 0.149 0.000 1.040 96 L CA -1.356 53.577 54.840 0.154 0.000 0.837 96 L CB 2.317 44.467 42.059 0.152 0.000 1.425 96 L HN 0.632 nan 8.230 nan 0.000 0.414 97 S N -2.082 113.691 115.700 0.122 0.000 2.576 97 S HA 0.041 4.511 4.470 -0.000 0.000 0.276 97 S C 0.854 175.567 174.600 0.188 0.000 1.339 97 S CA -0.143 58.128 58.200 0.118 0.000 1.039 97 S CB 0.833 64.086 63.200 0.088 0.000 0.902 97 S HN 0.747 nan 8.310 nan 0.000 0.516 98 H N 1.583 120.714 119.070 0.102 0.000 2.431 98 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 98 H C 1.703 177.161 175.328 0.217 0.000 1.115 98 H CA 2.484 58.640 56.048 0.180 0.000 1.277 98 H CB -0.009 29.907 29.762 0.258 0.000 1.372 98 H HN 0.722 nan 8.280 nan 0.000 0.516 99 E N 0.610 120.878 120.200 0.114 0.000 2.051 99 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 99 E C 2.200 178.810 176.600 0.016 0.000 0.991 99 E CA 1.358 57.776 56.400 0.030 0.000 0.799 99 E CB -0.194 29.540 29.700 0.058 0.000 0.748 99 E HN 0.735 nan 8.360 nan 0.000 0.449 100 E N 0.024 120.259 120.200 0.058 0.000 2.106 100 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 100 E C 1.930 178.552 176.600 0.035 0.000 0.984 100 E CA 0.471 56.895 56.400 0.039 0.000 0.806 100 E CB -0.287 29.447 29.700 0.056 0.000 0.750 100 E HN 0.139 nan 8.360 nan 0.000 0.458 101 F N 2.359 122.273 119.950 -0.061 0.000 2.065 101 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 101 F C 2.018 177.752 175.800 -0.111 0.000 1.112 101 F CA 1.733 59.692 58.000 -0.069 0.000 1.212 101 F CB 0.032 39.009 39.000 -0.039 0.000 0.975 101 F HN -0.227 nan 8.300 nan 0.000 0.476 102 K N 0.195 120.543 120.400 -0.086 0.000 2.152 102 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 102 K C 2.060 178.556 176.600 -0.173 0.000 1.048 102 K CA 1.576 57.764 56.287 -0.166 0.000 0.933 102 K CB -0.349 32.062 32.500 -0.148 0.000 0.721 102 K HN 0.352 nan 8.250 nan 0.000 0.447 103 L N 0.091 121.235 121.223 -0.131 0.000 2.083 103 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 103 L C 1.881 178.666 176.870 -0.142 0.000 1.083 103 L CA 0.647 55.423 54.840 -0.107 0.000 0.752 103 L CB -0.300 41.718 42.059 -0.068 0.000 0.899 103 L HN 0.136 nan 8.230 nan 0.000 0.433 104 L N -0.283 120.819 121.223 -0.202 0.000 2.141 104 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 104 L C 2.818 179.536 176.870 -0.254 0.000 1.094 104 L CA 2.128 56.833 54.840 -0.224 0.000 0.763 104 L CB -1.250 40.649 42.059 -0.268 0.000 0.908 104 L HN 0.418 nan 8.230 nan 0.000 0.437 105 T N -3.739 110.617 114.554 -0.330 0.000 2.977 105 T HA -0.219 4.131 4.350 -0.000 0.000 0.271 105 T C 1.775 176.385 174.700 -0.149 0.000 1.105 105 T CA 1.020 62.962 62.100 -0.263 0.000 1.116 105 T CB -0.361 68.353 68.868 -0.256 0.000 0.878 105 T HN 0.296 nan 8.240 nan 0.000 0.509 106 K N 1.003 121.327 120.400 -0.127 0.000 2.283 106 K HA -0.033 4.286 4.320 -0.000 0.000 0.202 106 K C 1.345 177.901 176.600 -0.074 0.000 1.048 106 K CA 1.250 57.486 56.287 -0.085 0.000 0.948 106 K CB 0.026 32.483 32.500 -0.073 0.000 0.742 106 K HN 0.426 nan 8.250 nan 0.000 0.458 107 D N 0.404 120.752 120.400 -0.087 0.000 2.349 107 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 107 D C 0.121 176.381 176.300 -0.066 0.000 1.063 107 D CA 0.120 54.078 54.000 -0.070 0.000 0.847 107 D CB 0.344 41.100 40.800 -0.073 0.000 0.933 107 D HN 0.116 nan 8.370 nan 0.000 0.513 108 A N 1.082 123.856 122.820 -0.076 0.000 2.407 108 A HA 0.107 4.427 4.320 -0.000 0.000 0.248 108 A C 1.382 178.943 177.584 -0.037 0.000 1.082 108 A CA -0.203 51.798 52.037 -0.061 0.000 0.785 108 A CB 0.798 19.755 19.000 -0.072 0.000 1.020 108 A HN -0.190 nan 8.150 nan 0.000 0.489 109 K N 0.246 120.632 120.400 -0.024 0.000 2.366 109 K HA 0.236 4.555 4.320 -0.000 0.000 0.198 109 K C 0.517 177.114 176.600 -0.006 0.000 1.044 109 K CA 1.287 57.567 56.287 -0.011 0.000 0.973 109 K CB -0.362 32.137 32.500 -0.001 0.000 0.767 109 K HN 0.961 nan 8.250 nan 0.000 0.475 110 A N -0.363 122.454 122.820 -0.006 0.000 2.549 110 A HA 0.485 4.804 4.320 -0.000 0.000 0.291 110 A C -1.565 176.023 177.584 0.007 0.000 1.034 110 A CA -0.727 51.311 52.037 0.001 0.000 0.655 110 A CB 1.172 20.180 19.000 0.013 0.000 1.299 110 A HN -0.151 nan 8.150 nan 0.000 0.427 111 V N 1.362 121.284 119.914 0.013 0.000 2.487 111 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 111 V C -0.593 175.526 176.094 0.042 0.000 1.028 111 V CA -0.208 62.110 62.300 0.030 0.000 0.860 111 V CB 1.503 33.341 31.823 0.024 0.000 0.991 111 V HN 0.649 nan 8.190 nan 0.000 0.427 112 I N 4.989 125.598 120.570 0.065 0.000 2.312 112 I HA 0.480 4.649 4.170 -0.000 0.000 0.290 112 I C 0.385 176.554 176.117 0.088 0.000 1.008 112 I CA -0.279 61.063 61.300 0.071 0.000 1.226 112 I CB 0.985 39.030 38.000 0.075 0.000 1.371 112 I HN 0.502 nan 8.210 nan 0.000 0.468 113 R N 5.387 125.931 120.500 0.074 0.000 2.221 113 R HA 0.394 4.734 4.340 -0.000 0.000 0.327 113 R C 0.025 176.381 176.300 0.094 0.000 1.033 113 R CA -0.261 55.889 56.100 0.082 0.000 0.887 113 R CB 0.950 31.286 30.300 0.060 0.000 1.057 113 R HN 0.792 nan 8.270 nan 0.000 0.455 114 T N 0.182 114.809 114.554 0.120 0.000 2.893 114 T HA 0.380 4.730 4.350 -0.000 0.000 0.279 114 T C 1.043 175.827 174.700 0.140 0.000 0.991 114 T CA -0.547 61.628 62.100 0.126 0.000 0.950 114 T CB 1.629 70.593 68.868 0.160 0.000 1.223 114 T HN 0.547 nan 8.240 nan 0.000 0.585 115 G N -0.651 108.235 108.800 0.143 0.000 3.284 115 G HA2 0.208 4.167 3.960 -0.000 0.000 0.236 115 G HA3 0.208 4.167 3.960 -0.000 0.000 0.236 115 G C 0.247 175.314 174.900 0.278 0.000 1.158 115 G CA -0.323 44.890 45.100 0.189 0.000 0.774 115 G HN 0.756 nan 8.290 nan 0.000 0.545 116 E N 0.394 120.732 120.200 0.229 0.000 2.415 116 E HA 0.114 4.463 4.350 -0.000 0.000 0.260 116 E C -0.531 176.235 176.600 0.277 0.000 1.016 116 E CA -0.287 56.243 56.400 0.217 0.000 0.924 116 E CB 0.020 29.819 29.700 0.164 0.000 0.961 116 E HN 0.093 nan 8.360 nan 0.000 0.459 117 F N 3.395 123.334 119.950 -0.018 0.000 2.983 117 F HA 0.201 4.728 4.527 -0.000 0.000 0.307 117 F C 0.102 175.871 175.800 -0.050 0.000 1.218 117 F CA -0.166 57.814 58.000 -0.034 0.000 1.323 117 F CB 0.205 39.191 39.000 -0.023 0.000 0.989 117 F HN 0.303 nan 8.300 nan 0.000 0.509 118 T N -2.240 112.325 114.554 0.018 0.000 2.893 118 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 118 T C -2.998 171.626 174.700 -0.128 0.000 1.028 118 T CA -2.879 59.201 62.100 -0.034 0.000 0.995 118 T CB 2.242 71.099 68.868 -0.018 0.000 1.051 118 T HN -0.245 nan 8.240 nan 0.000 0.470 119 P HA 0.135 nan 4.420 nan 0.000 0.264 119 P C -0.431 176.796 177.300 -0.121 0.000 1.183 119 P CA 0.299 63.275 63.100 -0.207 0.000 0.763 119 P CB -0.351 31.348 31.700 -0.001 0.000 0.807 120 Y N -0.114 120.014 120.300 -0.286 0.000 3.978 120 Y HA -0.255 4.294 4.550 -0.000 0.000 0.219 120 Y C 0.964 176.643 175.900 -0.367 0.000 1.153 120 Y CA 0.527 58.425 58.100 -0.337 0.000 1.718 120 Y CB -2.552 35.718 38.460 -0.317 0.000 1.541 120 Y HN 0.412 nan 8.280 nan 0.000 0.640 121 A N 0.957 123.579 122.820 -0.330 0.000 3.056 121 A HA 0.553 4.873 4.320 -0.000 0.000 0.274 121 A C 0.092 177.280 177.584 -0.659 0.000 1.661 121 A CA -0.076 51.559 52.037 -0.671 0.000 1.363 121 A CB -0.544 18.102 19.000 -0.591 0.000 1.139 121 A HN 0.511 nan 8.150 nan 0.000 0.598 122 N N -0.397 118.042 118.700 -0.436 0.000 2.329 122 N HA 0.714 5.454 4.740 -0.000 0.000 0.282 122 N C -0.981 174.552 175.510 0.038 0.000 1.198 122 N CA -0.380 52.631 53.050 -0.065 0.000 0.790 122 N CB 2.205 40.701 38.487 0.014 0.000 1.579 122 N HN 0.637 nan 8.380 nan 0.000 0.475 123 C N -0.734 118.806 119.300 0.400 0.000 3.239 123 C HA 0.652 5.112 4.460 -0.000 0.000 0.329 123 C C -1.379 173.834 174.990 0.372 0.000 1.252 123 C CA -0.991 58.262 59.018 0.392 0.000 1.323 123 C CB -0.028 27.902 27.740 0.318 0.000 1.663 123 C HN 0.758 nan 8.230 nan 0.000 0.487 124 I N 2.508 123.238 120.570 0.266 0.000 2.339 124 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 124 I C -0.472 175.631 176.117 -0.023 0.000 0.994 124 I CA -0.476 60.867 61.300 0.072 0.000 1.191 124 I CB 1.456 39.434 38.000 -0.038 0.000 1.343 124 I HN 0.568 nan 8.210 nan 0.000 0.458 125 L N 6.700 127.900 121.223 -0.038 0.000 2.272 125 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 125 L C -0.083 176.755 176.870 -0.053 0.000 1.032 125 L CA -0.398 54.389 54.840 -0.089 0.000 0.810 125 L CB 1.297 43.325 42.059 -0.052 0.000 1.205 125 L HN 0.592 nan 8.230 nan 0.000 0.422 126 Q N 2.905 122.668 119.800 -0.062 0.000 2.331 126 Q HA 0.510 4.849 4.340 -0.000 0.000 0.257 126 Q C -0.277 175.728 176.000 0.008 0.000 0.957 126 Q CA -0.681 55.104 55.803 -0.030 0.000 0.923 126 Q CB 1.708 30.422 28.738 -0.040 0.000 1.212 126 Q HN 0.754 nan 8.270 nan 0.000 0.443 127 A N 3.457 126.296 122.820 0.030 0.000 2.546 127 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 127 A C 0.511 178.169 177.584 0.124 0.000 1.063 127 A CA 0.606 52.680 52.037 0.061 0.000 0.757 127 A CB 0.220 19.255 19.000 0.058 0.000 0.991 127 A HN 0.917 nan 8.150 nan 0.000 0.503 128 G N -0.262 108.573 108.800 0.058 0.000 2.641 128 G HA2 0.528 4.488 3.960 -0.000 0.000 0.239 128 G HA3 0.528 4.488 3.960 -0.000 0.000 0.239 128 G C -0.353 174.410 174.900 -0.228 0.000 1.402 128 G CA 0.190 45.276 45.100 -0.023 0.000 1.046 128 G HN 1.468 nan 8.290 nan 0.000 0.565 129 V N -0.794 118.861 119.914 -0.431 0.000 2.876 129 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 129 V C 0.105 176.001 176.094 -0.330 0.000 1.085 129 V CA -0.797 61.202 62.300 -0.502 0.000 0.945 129 V CB 2.029 33.298 31.823 -0.922 0.000 1.017 129 V HN 0.574 nan 8.190 nan 0.000 0.428 130 L N 6.153 127.262 121.223 -0.190 0.000 2.645 130 L HA 0.380 4.720 4.340 -0.000 0.000 0.234 130 L C -0.135 176.832 176.870 0.161 0.000 1.165 130 L CA 0.380 55.233 54.840 0.021 0.000 0.944 130 L CB -0.756 41.384 42.059 0.134 0.000 1.149 130 L HN 0.729 nan 8.230 nan 0.000 0.446 131 F N 0.000 119.911 119.950 -0.065 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 131 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574