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 3hei_1_B DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.645 177.584 0.101 0.000 1.274 18 A CA 0.000 52.145 52.037 0.180 0.000 0.836 18 A CB 0.000 19.179 19.000 0.298 0.000 0.831 19 D N 1.050 121.468 120.400 0.030 0.000 2.414 19 D HA 0.487 5.064 4.640 -0.105 0.000 0.242 19 D C 0.269 176.527 176.300 -0.070 0.000 1.129 19 D CA 0.667 54.619 54.000 -0.080 0.000 0.885 19 D CB 0.463 41.169 40.800 -0.157 0.000 1.198 19 D HN 0.442 nan 8.370 nan 0.000 0.437 20 R N 1.676 122.077 120.500 -0.166 0.000 2.664 20 R HA 0.478 4.756 4.340 -0.105 0.000 0.286 20 R C -0.376 175.721 176.300 -0.339 0.000 0.967 20 R CA -0.846 55.190 56.100 -0.106 0.000 0.933 20 R CB 1.732 31.984 30.300 -0.079 0.000 1.146 20 R HN 0.506 nan 8.270 nan 0.000 0.468 21 H N 1.039 120.081 119.070 -0.047 0.000 2.539 21 H HA 0.221 4.712 4.556 -0.108 0.000 0.332 21 H C -0.518 174.761 175.328 -0.081 0.000 1.031 21 H CA -0.513 55.494 56.048 -0.069 0.000 1.206 21 H CB 2.108 31.801 29.762 -0.115 0.000 1.446 21 H HN 0.427 nan 8.280 nan 0.000 0.496 22 T N 3.611 118.165 114.554 0.001 0.000 2.767 22 T HA 0.263 4.550 4.350 -0.105 0.000 0.288 22 T C 0.357 175.009 174.700 -0.080 0.000 0.963 22 T CA -0.560 61.470 62.100 -0.117 0.000 1.019 22 T CB 0.945 69.709 68.868 -0.174 0.000 0.923 22 T HN 0.213 nan 8.240 nan 0.000 0.468 23 V N 4.760 124.599 119.914 -0.124 0.000 2.350 23 V HA 0.368 4.425 4.120 -0.105 0.000 0.285 23 V C -0.655 175.462 176.094 0.039 0.000 1.014 23 V CA -0.922 61.418 62.300 0.066 0.000 0.831 23 V CB 0.586 32.472 31.823 0.105 0.000 1.000 23 V HN 0.813 nan 8.190 nan 0.000 0.433 24 F N 4.185 124.311 119.950 0.294 0.000 2.434 24 F HA 0.192 4.661 4.527 -0.097 0.000 0.358 24 F C 0.544 176.587 175.800 0.404 0.000 1.136 24 F CA -0.169 58.002 58.000 0.284 0.000 1.157 24 F CB 0.466 39.573 39.000 0.179 0.000 1.167 24 F HN 0.572 nan 8.300 nan 0.000 0.539 25 W N 7.516 128.997 121.300 0.301 0.000 2.081 25 W HA 0.216 4.818 4.660 -0.097 0.000 0.433 25 W C -1.021 175.496 176.519 -0.004 0.000 0.876 25 W CA -0.472 56.961 57.345 0.147 0.000 1.631 25 W CB -0.156 29.326 29.460 0.037 0.000 1.757 25 W HN 0.663 nan 8.180 nan 0.000 0.298 26 N N 0.059 118.739 118.700 -0.033 0.000 2.484 26 N HA 0.139 4.816 4.740 -0.105 0.000 0.269 26 N C 0.370 175.832 175.510 -0.081 0.000 1.237 26 N CA -0.535 52.563 53.050 0.079 0.000 0.838 26 N CB 1.241 39.842 38.487 0.190 0.000 1.593 26 N HN -0.070 nan 8.380 nan 0.000 0.485 27 S N -0.499 115.221 115.700 0.033 0.000 2.481 27 S HA -0.082 4.325 4.470 -0.105 0.000 0.231 27 S C 1.040 175.666 174.600 0.042 0.000 0.996 27 S CA 0.720 58.926 58.200 0.011 0.000 0.942 27 S CB -0.396 62.880 63.200 0.128 0.000 0.768 27 S HN 0.474 nan 8.310 nan 0.000 0.520 28 S N 2.107 117.843 115.700 0.060 0.000 2.522 28 S HA 0.134 4.541 4.470 -0.105 0.000 0.227 28 S C 0.674 175.300 174.600 0.043 0.000 0.986 28 S CA -0.059 58.170 58.200 0.047 0.000 0.929 28 S CB -0.538 62.685 63.200 0.039 0.000 0.769 28 S HN 0.637 nan 8.310 nan 0.000 0.529 29 N N 2.898 121.648 118.700 0.083 0.000 2.420 29 N HA 0.100 4.777 4.740 -0.105 0.000 0.262 29 N C -1.780 173.778 175.510 0.080 0.000 1.144 29 N CA -1.825 51.290 53.050 0.110 0.000 0.952 29 N CB 1.225 39.884 38.487 0.287 0.000 1.081 29 N HN 0.043 nan 8.380 nan 0.000 0.480 30 P HA -0.050 nan 4.420 nan 0.000 0.229 30 P C 0.621 177.851 177.300 -0.116 0.000 1.160 30 P CA 0.824 63.902 63.100 -0.035 0.000 0.777 30 P CB 0.445 32.117 31.700 -0.047 0.000 0.814 31 K N -0.693 119.545 120.400 -0.269 0.000 2.218 31 K HA -0.111 4.146 4.320 -0.105 0.000 0.205 31 K C 1.440 177.680 176.600 -0.600 0.000 1.046 31 K CA 1.226 57.129 56.287 -0.641 0.000 0.933 31 K CB -0.554 31.117 32.500 -1.382 0.000 0.728 31 K HN 0.181 nan 8.250 nan 0.000 0.454 32 F N 0.922 120.714 119.950 -0.263 0.000 2.797 32 F HA 0.053 4.516 4.527 -0.108 0.000 0.302 32 F C 1.947 177.705 175.800 -0.070 0.000 1.130 32 F CA 0.150 58.078 58.000 -0.119 0.000 1.387 32 F CB -0.006 38.906 39.000 -0.146 0.000 1.107 32 F HN 0.010 nan 8.300 nan 0.000 0.577 33 R N 0.074 120.610 120.500 0.060 0.000 2.152 33 R HA -0.096 4.181 4.340 -0.105 0.000 0.232 33 R C 0.748 177.075 176.300 0.045 0.000 1.117 33 R CA 1.723 57.852 56.100 0.049 0.000 0.981 33 R CB -0.478 29.831 30.300 0.015 0.000 0.870 33 R HN 0.096 nan 8.270 nan 0.000 0.451 34 N N 0.786 119.508 118.700 0.037 0.000 2.238 34 N HA 0.034 4.711 4.740 -0.105 0.000 0.222 34 N C -0.717 174.831 175.510 0.062 0.000 1.133 34 N CA 0.117 53.192 53.050 0.041 0.000 0.854 34 N CB 0.841 39.345 38.487 0.029 0.000 1.041 34 N HN 0.306 nan 8.380 nan 0.000 0.510 35 E N 0.417 120.669 120.200 0.087 0.000 2.883 35 E HA -0.209 4.078 4.350 -0.105 0.000 0.271 35 E C -0.719 175.961 176.600 0.133 0.000 1.049 35 E CA 1.139 57.599 56.400 0.098 0.000 0.817 35 E CB -0.783 28.943 29.700 0.042 0.000 1.407 35 E HN 0.525 nan 8.360 nan 0.000 0.434 36 D N -0.967 119.521 120.400 0.147 0.000 2.620 36 D HA -0.034 4.543 4.640 -0.105 0.000 0.260 36 D C -0.301 176.125 176.300 0.211 0.000 1.367 36 D CA -0.527 53.592 54.000 0.199 0.000 0.805 36 D CB -0.615 40.273 40.800 0.147 0.000 1.096 36 D HN 0.386 nan 8.370 nan 0.000 0.488 37 Y N 1.694 121.981 120.300 -0.021 0.000 2.804 37 Y HA 0.112 4.601 4.550 -0.102 0.000 0.338 37 Y C -0.589 175.292 175.900 -0.032 0.000 1.252 37 Y CA 0.516 58.529 58.100 -0.145 0.000 1.576 37 Y CB 0.305 38.471 38.460 -0.490 0.000 1.223 37 Y HN -0.080 nan 8.280 nan 0.000 0.536 38 T N 7.814 122.496 114.554 0.213 0.000 2.893 38 T HA 0.509 4.796 4.350 -0.105 0.000 0.293 38 T C -0.518 174.176 174.700 -0.010 0.000 1.027 38 T CA -0.694 61.425 62.100 0.032 0.000 0.988 38 T CB 1.578 70.484 68.868 0.063 0.000 1.043 38 T HN 0.629 nan 8.240 nan 0.000 0.461 39 I N -0.159 120.339 120.570 -0.121 0.000 2.846 39 I HA 0.804 4.911 4.170 -0.105 0.000 0.307 39 I C -0.986 175.052 176.117 -0.132 0.000 1.053 39 I CA -1.165 60.061 61.300 -0.124 0.000 1.050 39 I CB 2.089 39.943 38.000 -0.243 0.000 1.239 39 I HN 0.620 nan 8.210 nan 0.000 0.439 40 H N 4.592 123.521 119.070 -0.234 0.000 2.539 40 H HA 0.742 5.237 4.556 -0.103 0.000 0.332 40 H C -1.234 173.884 175.328 -0.350 0.000 1.031 40 H CA -0.599 55.312 56.048 -0.228 0.000 1.206 40 H CB 1.477 31.174 29.762 -0.109 0.000 1.446 40 H HN 0.716 nan 8.280 nan 0.000 0.496 41 V N 2.231 121.666 119.914 -0.800 0.000 3.158 41 V HA 0.601 4.658 4.120 -0.105 0.000 0.315 41 V C -0.486 175.258 176.094 -0.583 0.000 1.148 41 V CA -1.093 60.736 62.300 -0.786 0.000 1.042 41 V CB 1.830 33.093 31.823 -0.933 0.000 1.101 41 V HN 0.825 nan 8.190 nan 0.000 0.448 42 Q N 0.537 120.135 119.800 -0.336 0.000 2.248 42 Q HA 0.608 4.885 4.340 -0.105 0.000 0.263 42 Q C -0.825 175.090 176.000 -0.142 0.000 1.007 42 Q CA -0.972 54.715 55.803 -0.195 0.000 0.877 42 Q CB 1.816 30.484 28.738 -0.116 0.000 1.315 42 Q HN 0.874 nan 8.270 nan 0.000 0.454 43 L N 3.675 124.854 121.223 -0.073 0.000 2.543 43 L HA -0.045 4.232 4.340 -0.105 0.000 0.285 43 L C 0.006 176.828 176.870 -0.080 0.000 1.236 43 L CA 1.331 56.140 54.840 -0.051 0.000 0.871 43 L CB -0.078 41.962 42.059 -0.031 0.000 1.121 43 L HN 0.973 nan 8.230 nan 0.000 0.501 44 N N 0.647 119.282 118.700 -0.109 0.000 2.936 44 N HA -0.205 4.473 4.740 -0.105 0.000 0.236 44 N C -0.228 175.120 175.510 -0.271 0.000 0.930 44 N CA 1.113 54.048 53.050 -0.190 0.000 0.966 44 N CB -1.261 37.151 38.487 -0.126 0.000 1.090 44 N HN 0.644 nan 8.380 nan 0.000 0.592 45 D N -0.278 120.015 120.400 -0.177 0.000 2.371 45 D HA 0.283 4.860 4.640 -0.105 0.000 0.242 45 D C 0.393 176.573 176.300 -0.200 0.000 1.218 45 D CA 0.424 54.364 54.000 -0.099 0.000 0.945 45 D CB 0.276 41.080 40.800 0.006 0.000 1.137 45 D HN 0.069 nan 8.370 nan 0.000 0.464 46 Y N -0.855 119.470 120.300 0.042 0.000 2.468 46 Y HA 0.451 4.918 4.550 -0.138 0.000 0.342 46 Y C 0.022 175.954 175.900 0.054 0.000 1.021 46 Y CA -1.092 57.034 58.100 0.043 0.000 1.079 46 Y CB 1.725 40.177 38.460 -0.014 0.000 1.226 46 Y HN -0.021 nan 8.280 nan 0.000 0.460 47 V N 3.505 123.547 119.914 0.214 0.000 2.409 47 V HA 0.446 4.504 4.120 -0.105 0.000 0.291 47 V C -1.225 174.889 176.094 0.032 0.000 1.020 47 V CA -0.544 61.811 62.300 0.093 0.000 0.848 47 V CB 1.183 33.019 31.823 0.022 0.000 0.990 47 V HN 0.749 nan 8.190 nan 0.000 0.430 48 D N 7.342 127.728 120.400 -0.023 0.000 2.412 48 D HA 0.396 4.973 4.640 -0.105 0.000 0.224 48 D C -0.070 176.159 176.300 -0.119 0.000 1.093 48 D CA 0.163 54.108 54.000 -0.091 0.000 0.850 48 D CB 1.603 42.331 40.800 -0.119 0.000 1.046 48 D HN 0.489 nan 8.370 nan 0.000 0.507 49 I N 3.656 124.156 120.570 -0.117 0.000 2.312 49 I HA 0.159 4.266 4.170 -0.105 0.000 0.291 49 I C 0.110 176.202 176.117 -0.040 0.000 1.031 49 I CA -0.541 60.725 61.300 -0.058 0.000 1.293 49 I CB 0.979 38.913 38.000 -0.111 0.000 1.403 49 I HN 0.075 nan 8.210 nan 0.000 0.484 50 I N 6.040 126.592 120.570 -0.029 0.000 2.312 50 I HA 0.215 4.322 4.170 -0.105 0.000 0.290 50 I C 0.410 176.629 176.117 0.169 0.000 1.008 50 I CA -0.432 60.860 61.300 -0.013 0.000 1.226 50 I CB 0.900 38.784 38.000 -0.193 0.000 1.371 50 I HN 0.551 nan 8.210 nan 0.000 0.468 51 c N 7.858 126.566 118.600 0.180 0.000 2.656 51 c HA 0.219 4.726 4.570 -0.105 0.000 0.391 51 c C -1.709 172.544 174.090 0.272 0.000 1.300 51 c CA -0.494 55.991 56.329 0.260 0.000 2.302 51 c CB -0.169 42.485 42.510 0.239 0.000 2.655 51 c HN 0.543 nan 8.230 nan 0.000 0.656 52 P HA 0.151 nan 4.420 nan 0.000 0.266 52 P C -0.842 176.523 177.300 0.108 0.000 1.195 52 P CA 0.745 63.952 63.100 0.177 0.000 0.768 52 P CB 0.257 32.125 31.700 0.280 0.000 0.838 53 H N 1.190 120.066 119.070 -0.323 0.000 2.974 53 H HA 0.555 5.050 4.556 -0.102 0.000 0.366 53 H C -1.673 173.341 175.328 -0.524 0.000 1.155 53 H CA -0.511 55.401 56.048 -0.227 0.000 1.186 53 H CB 0.761 30.469 29.762 -0.090 0.000 1.799 53 H HN 0.257 nan 8.280 nan 0.000 0.541 54 Y N 1.811 121.721 120.300 -0.650 0.000 2.406 54 Y HA 0.224 4.711 4.550 -0.105 0.000 0.340 54 Y C 0.223 175.847 175.900 -0.461 0.000 0.975 54 Y CA -0.982 56.881 58.100 -0.394 0.000 1.056 54 Y CB 1.654 39.981 38.460 -0.221 0.000 1.210 54 Y HN 0.568 nan 8.280 nan 0.000 0.448 55 E N 2.095 122.222 120.200 -0.122 0.000 2.413 55 E HA -0.099 4.188 4.350 -0.105 0.000 0.263 55 E C 0.207 176.785 176.600 -0.036 0.000 1.015 55 E CA 0.250 56.618 56.400 -0.053 0.000 0.916 55 E CB 0.812 30.516 29.700 0.007 0.000 0.947 55 E HN 0.792 nan 8.360 nan 0.000 0.440 56 D N 2.164 122.531 120.400 -0.055 0.000 2.332 56 D HA -0.193 4.385 4.640 -0.105 0.000 0.209 56 D C 0.590 176.657 176.300 -0.388 0.000 0.988 56 D CA 1.476 55.373 54.000 -0.171 0.000 0.912 56 D CB 0.080 40.809 40.800 -0.117 0.000 0.899 56 D HN 0.464 nan 8.370 nan 0.000 0.477 57 H N -3.179 115.891 119.070 -0.000 0.000 3.787 57 H HA 0.149 4.642 4.556 -0.104 0.000 0.262 57 H C 1.818 177.144 175.328 -0.004 0.000 1.181 57 H CA 0.547 56.592 56.048 -0.006 0.000 1.159 57 H CB 0.579 30.338 29.762 -0.004 0.000 1.563 57 H HN -0.028 nan 8.280 nan 0.000 0.699 58 S N 0.004 115.764 115.700 0.100 0.000 2.383 58 S HA -0.070 4.337 4.470 -0.105 0.000 0.229 58 S C 0.893 175.524 174.600 0.052 0.000 1.030 58 S CA 0.787 59.035 58.200 0.079 0.000 1.002 58 S CB -0.100 63.151 63.200 0.086 0.000 0.829 58 S HN 0.024 nan 8.310 nan 0.000 0.467 59 V N 1.146 121.069 119.914 0.014 0.000 2.735 59 V HA 0.752 4.809 4.120 -0.105 0.000 0.310 59 V C 0.207 176.234 176.094 -0.111 0.000 1.061 59 V CA -1.145 61.121 62.300 -0.056 0.000 0.913 59 V CB 1.488 33.240 31.823 -0.118 0.000 1.005 59 V HN 0.530 nan 8.190 nan 0.000 0.428 60 A N 1.745 124.507 122.820 -0.097 0.000 2.498 60 A HA 0.190 4.447 4.320 -0.105 0.000 0.239 60 A C 1.088 178.575 177.584 -0.161 0.000 1.068 60 A CA 0.022 52.001 52.037 -0.096 0.000 0.766 60 A CB -0.170 18.792 19.000 -0.064 0.000 1.003 60 A HN 0.956 nan 8.150 nan 0.000 0.497 61 D N 2.063 122.381 120.400 -0.137 0.000 2.149 61 D HA -0.192 4.386 4.640 -0.105 0.000 0.194 61 D C 2.040 178.250 176.300 -0.150 0.000 1.001 61 D CA 2.367 56.274 54.000 -0.154 0.000 0.849 61 D CB -0.079 40.661 40.800 -0.099 0.000 0.939 61 D HN 0.681 nan 8.370 nan 0.000 0.449 62 A N -0.172 122.587 122.820 -0.102 0.000 2.119 62 A HA 0.227 4.484 4.320 -0.105 0.000 0.216 62 A C 2.071 179.609 177.584 -0.076 0.000 1.152 62 A CA 1.356 53.353 52.037 -0.066 0.000 0.708 62 A CB -0.164 18.817 19.000 -0.030 0.000 0.805 62 A HN 0.211 nan 8.150 nan 0.000 0.460 63 A N -0.954 121.785 122.820 -0.135 0.000 2.218 63 A HA 0.380 4.637 4.320 -0.105 0.000 0.209 63 A C 1.031 178.444 177.584 -0.285 0.000 1.168 63 A CA -0.144 51.810 52.037 -0.139 0.000 0.804 63 A CB -0.359 18.570 19.000 -0.119 0.000 0.834 63 A HN 0.480 nan 8.150 nan 0.000 0.482 64 M N 1.985 121.325 119.600 -0.434 0.000 2.251 64 M HA 0.084 4.501 4.480 -0.105 0.000 0.346 64 M C -0.455 175.591 176.300 -0.424 0.000 1.499 64 M CA 0.322 55.195 55.300 -0.712 0.000 1.128 64 M CB 0.305 32.492 32.600 -0.689 0.000 1.809 64 M HN 0.306 nan 8.290 nan 0.000 0.464 65 E N 3.567 123.557 120.200 -0.351 0.000 2.384 65 E HA 0.070 4.357 4.350 -0.105 0.000 0.266 65 E C -0.645 175.743 176.600 -0.354 0.000 1.012 65 E CA 0.323 56.269 56.400 -0.755 0.000 0.901 65 E CB 0.628 30.121 29.700 -0.346 0.000 0.967 65 E HN 0.541 nan 8.360 nan 0.000 0.435 66 Q N 1.812 121.336 119.800 -0.459 0.000 2.345 66 Q HA 0.432 4.709 4.340 -0.105 0.000 0.275 66 Q C -1.486 174.270 176.000 -0.407 0.000 1.063 66 Q CA -0.750 54.941 55.803 -0.187 0.000 0.819 66 Q CB 1.828 30.542 28.738 -0.039 0.000 1.356 66 Q HN 0.449 nan 8.270 nan 0.000 0.418 67 Y N 0.172 120.574 120.300 0.170 0.000 2.545 67 Y HA 0.515 5.001 4.550 -0.107 0.000 0.348 67 Y C -0.328 175.588 175.900 0.026 0.000 1.002 67 Y CA -0.900 57.283 58.100 0.138 0.000 1.039 67 Y CB 1.524 40.056 38.460 0.119 0.000 1.271 67 Y HN 0.465 nan 8.280 nan 0.000 0.467 68 I N 3.886 124.568 120.570 0.187 0.000 2.371 68 I HA 0.259 4.366 4.170 -0.105 0.000 0.290 68 I C -0.679 175.390 176.117 -0.081 0.000 1.028 68 I CA -0.231 61.054 61.300 -0.024 0.000 1.345 68 I CB 0.468 38.429 38.000 -0.065 0.000 1.407 68 I HN 0.272 nan 8.210 nan 0.000 0.501 69 L N 6.992 128.081 121.223 -0.223 0.000 2.309 69 L HA 0.476 4.753 4.340 -0.105 0.000 0.282 69 L C -1.021 175.701 176.870 -0.246 0.000 1.036 69 L CA -0.663 54.056 54.840 -0.202 0.000 0.806 69 L CB 0.850 42.779 42.059 -0.218 0.000 1.220 69 L HN 0.434 nan 8.230 nan 0.000 0.429 70 Y N 2.459 122.834 120.300 0.125 0.000 2.499 70 Y HA 0.512 5.003 4.550 -0.100 0.000 0.347 70 Y C -0.435 175.581 175.900 0.192 0.000 0.987 70 Y CA -0.874 57.320 58.100 0.157 0.000 1.044 70 Y CB 2.156 40.698 38.460 0.137 0.000 1.245 70 Y HN 0.315 nan 8.280 nan 0.000 0.461 71 L N 5.083 126.466 121.223 0.267 0.000 2.276 71 L HA 0.815 5.092 4.340 -0.105 0.000 0.286 71 L C -0.822 176.118 176.870 0.117 0.000 1.024 71 L CA -0.613 54.253 54.840 0.043 0.000 0.826 71 L CB 0.483 42.526 42.059 -0.027 0.000 1.211 71 L HN 0.491 nan 8.230 nan 0.000 0.422 72 V N 1.412 121.418 119.914 0.153 0.000 3.167 72 V HA 0.737 4.794 4.120 -0.105 0.000 0.310 72 V C -0.303 175.912 176.094 0.202 0.000 1.207 72 V CA -0.881 61.519 62.300 0.168 0.000 1.059 72 V CB 1.778 33.699 31.823 0.164 0.000 1.079 72 V HN 0.643 nan 8.190 nan 0.000 0.446 73 E N 0.070 120.348 120.200 0.130 0.000 2.312 73 E HA 0.246 4.533 4.350 -0.105 0.000 0.259 73 E C 1.014 177.586 176.600 -0.046 0.000 1.122 73 E CA -0.334 56.137 56.400 0.119 0.000 0.922 73 E CB 0.471 30.212 29.700 0.069 0.000 1.109 73 E HN 0.946 nan 8.360 nan 0.000 0.442 74 H N 1.366 120.270 119.070 -0.277 0.000 2.353 74 H HA -0.171 4.322 4.556 -0.106 0.000 0.298 74 H C 0.973 176.151 175.328 -0.249 0.000 1.103 74 H CA 2.345 58.018 56.048 -0.624 0.000 1.293 74 H CB 0.587 30.071 29.762 -0.462 0.000 1.372 74 H HN 0.399 nan 8.280 nan 0.000 0.501 75 E N 0.794 120.881 120.200 -0.188 0.000 2.077 75 E HA -0.159 4.128 4.350 -0.105 0.000 0.193 75 E C 2.197 178.699 176.600 -0.164 0.000 0.989 75 E CA 1.406 57.705 56.400 -0.168 0.000 0.800 75 E CB -0.211 29.457 29.700 -0.053 0.000 0.746 75 E HN 0.569 nan 8.360 nan 0.000 0.452 76 E N -0.269 119.869 120.200 -0.105 0.000 2.107 76 E HA -0.145 4.143 4.350 -0.105 0.000 0.191 76 E C 1.763 178.335 176.600 -0.047 0.000 0.982 76 E CA 0.852 57.214 56.400 -0.064 0.000 0.809 76 E CB -0.326 29.361 29.700 -0.021 0.000 0.756 76 E HN 0.426 nan 8.360 nan 0.000 0.459 77 Y N 1.538 121.708 120.300 -0.217 0.000 2.128 77 Y HA -0.289 4.197 4.550 -0.106 0.000 0.284 77 Y C 2.133 177.911 175.900 -0.204 0.000 1.154 77 Y CA 1.639 59.634 58.100 -0.175 0.000 1.149 77 Y CB 0.013 38.279 38.460 -0.323 0.000 0.976 77 Y HN -0.034 nan 8.280 nan 0.000 0.505 78 Q N 0.396 120.034 119.800 -0.270 0.000 2.112 78 Q HA -0.208 4.069 4.340 -0.105 0.000 0.206 78 Q C 2.322 178.200 176.000 -0.203 0.000 0.987 78 Q CA 2.089 57.722 55.803 -0.284 0.000 0.858 78 Q CB -0.481 28.077 28.738 -0.301 0.000 0.905 78 Q HN 0.592 nan 8.270 nan 0.000 0.420 79 L N -1.078 120.051 121.223 -0.157 0.000 2.492 79 L HA -0.000 4.277 4.340 -0.105 0.000 0.223 79 L C 1.347 178.158 176.870 -0.098 0.000 1.132 79 L CA -0.155 54.622 54.840 -0.105 0.000 0.850 79 L CB 0.050 42.059 42.059 -0.083 0.000 0.966 79 L HN 0.266 nan 8.230 nan 0.000 0.454 80 c N 1.341 119.869 118.600 -0.120 0.000 4.350 80 c HA -0.208 4.299 4.570 -0.105 0.000 0.302 80 c C 0.491 174.548 174.090 -0.055 0.000 1.390 80 c CA 0.456 56.739 56.329 -0.076 0.000 2.016 80 c CB -2.076 40.399 42.510 -0.059 0.000 1.271 80 c HN 0.676 nan 8.230 nan 0.000 0.760 81 Q N 0.603 120.352 119.800 -0.086 0.000 2.268 81 Q HA 0.580 4.857 4.340 -0.105 0.000 0.266 81 Q C -2.659 173.240 176.000 -0.167 0.000 1.006 81 Q CA -1.161 54.568 55.803 -0.123 0.000 0.824 81 Q CB 2.115 30.801 28.738 -0.086 0.000 1.306 81 Q HN 0.299 nan 8.270 nan 0.000 0.424 82 P HA 0.016 nan 4.420 nan 0.000 0.269 82 P C -0.435 176.773 177.300 -0.152 0.000 1.209 82 P CA 0.047 62.951 63.100 -0.326 0.000 0.776 82 P CB 0.909 32.164 31.700 -0.742 0.000 0.876 83 Q N 1.205 120.962 119.800 -0.071 0.000 2.331 83 Q HA 0.031 4.308 4.340 -0.105 0.000 0.203 83 Q C 0.012 176.004 176.000 -0.013 0.000 0.944 83 Q CA 0.673 56.456 55.803 -0.035 0.000 0.892 83 Q CB 0.332 29.062 28.738 -0.014 0.000 0.983 83 Q HN 0.565 nan 8.270 nan 0.000 0.482 84 S N -1.567 114.139 115.700 0.010 0.000 2.567 84 S HA 0.198 4.605 4.470 -0.105 0.000 0.270 84 S C -0.217 174.449 174.600 0.109 0.000 1.152 84 S CA -0.748 57.479 58.200 0.044 0.000 0.835 84 S CB 1.368 64.592 63.200 0.039 0.000 1.115 84 S HN 0.181 nan 8.310 nan 0.000 0.459 85 K N 0.508 120.978 120.400 0.117 0.000 2.281 85 K HA -0.103 4.154 4.320 -0.105 0.000 0.203 85 K C 0.573 177.259 176.600 0.145 0.000 1.046 85 K CA 1.830 58.215 56.287 0.163 0.000 0.938 85 K CB -0.297 32.265 32.500 0.103 0.000 0.737 85 K HN 0.601 nan 8.250 nan 0.000 0.458 86 D N 0.668 121.132 120.400 0.106 0.000 2.309 86 D HA -0.141 4.436 4.640 -0.105 0.000 0.212 86 D C 1.186 177.555 176.300 0.116 0.000 0.968 86 D CA 1.017 55.068 54.000 0.086 0.000 0.882 86 D CB 0.139 40.971 40.800 0.054 0.000 0.918 86 D HN 0.397 nan 8.370 nan 0.000 0.503 87 Q N -0.197 119.715 119.800 0.187 0.000 2.360 87 Q HA 0.091 4.368 4.340 -0.105 0.000 0.202 87 Q C 0.101 176.267 176.000 0.276 0.000 0.915 87 Q CA -0.126 55.820 55.803 0.239 0.000 0.943 87 Q CB 1.033 29.936 28.738 0.277 0.000 1.064 87 Q HN 0.059 nan 8.270 nan 0.000 0.511 88 V N 1.817 121.833 119.914 0.170 0.000 2.557 88 V HA -0.117 3.940 4.120 -0.105 0.000 0.301 88 V C 1.103 177.197 176.094 0.001 0.000 1.026 88 V CA 0.752 62.967 62.300 -0.142 0.000 1.137 88 V CB 0.851 32.566 31.823 -0.181 0.000 0.917 88 V HN 0.253 nan 8.190 nan 0.000 0.484 89 R N 3.568 124.071 120.500 0.005 0.000 2.142 89 R HA 0.228 4.505 4.340 -0.105 0.000 0.204 89 R C 0.021 176.509 176.300 0.313 0.000 1.059 89 R CA 0.588 56.790 56.100 0.169 0.000 1.055 89 R CB 0.465 30.900 30.300 0.225 0.000 0.976 89 R HN 0.736 nan 8.270 nan 0.000 0.483 90 W N -0.077 121.159 121.300 -0.107 0.000 3.059 90 W HA 0.340 4.960 4.660 -0.067 0.000 0.329 90 W C -1.612 174.837 176.519 -0.116 0.000 1.246 90 W CA -0.624 56.668 57.345 -0.088 0.000 1.190 90 W CB 1.332 30.752 29.460 -0.068 0.000 1.423 90 W HN -0.079 nan 8.180 nan 0.000 0.571 91 Q N 1.835 121.378 119.800 -0.429 0.000 2.340 91 Q HA 0.324 4.601 4.340 -0.105 0.000 0.268 91 Q C -0.882 175.066 176.000 -0.087 0.000 1.031 91 Q CA -0.502 55.169 55.803 -0.220 0.000 0.804 91 Q CB 2.654 31.241 28.738 -0.251 0.000 1.286 91 Q HN 0.276 nan 8.270 nan 0.000 0.448 92 c N 3.506 122.149 118.600 0.072 0.000 2.262 92 c HA 0.136 4.643 4.570 -0.105 0.000 0.413 92 c C 0.651 174.798 174.090 0.094 0.000 1.019 92 c CA -0.554 55.867 56.329 0.154 0.000 1.320 92 c CB -2.049 40.617 42.510 0.261 0.000 1.657 92 c HN 0.714 nan 8.230 nan 0.000 0.510 93 N N 0.528 119.253 118.700 0.042 0.000 2.351 93 N HA 0.069 4.746 4.740 -0.105 0.000 0.254 93 N C 0.029 175.564 175.510 0.042 0.000 1.241 93 N CA -0.235 52.825 53.050 0.016 0.000 0.883 93 N CB -0.019 38.442 38.487 -0.043 0.000 1.202 93 N HN 0.490 nan 8.380 nan 0.000 0.512 94 R N 0.955 121.513 120.500 0.096 0.000 2.738 94 R HA 0.273 4.550 4.340 -0.105 0.000 0.280 94 R C -1.946 174.458 176.300 0.174 0.000 1.456 94 R CA -1.086 55.086 56.100 0.120 0.000 1.612 94 R CB 1.230 31.617 30.300 0.146 0.000 1.286 94 R HN 0.122 nan 8.270 nan 0.000 0.660 95 P HA -0.083 nan 4.420 nan 0.000 0.229 95 P C 0.491 177.907 177.300 0.194 0.000 1.160 95 P CA 1.028 64.269 63.100 0.235 0.000 0.777 95 P CB 0.427 32.237 31.700 0.183 0.000 0.814 96 S N -1.838 113.926 115.700 0.106 0.000 2.661 96 S HA 0.558 4.965 4.470 -0.105 0.000 0.245 96 S C 0.592 175.272 174.600 0.133 0.000 1.117 96 S CA -0.731 57.478 58.200 0.015 0.000 1.091 96 S CB -0.431 62.739 63.200 -0.051 0.000 0.887 96 S HN 0.164 nan 8.310 nan 0.000 0.491 97 A N 2.135 125.099 122.820 0.241 0.000 2.546 97 A HA 0.258 4.515 4.320 -0.105 0.000 0.243 97 A C 1.328 178.996 177.584 0.140 0.000 1.063 97 A CA -0.113 52.017 52.037 0.156 0.000 0.757 97 A CB 0.146 19.184 19.000 0.064 0.000 0.991 97 A HN 0.606 nan 8.150 nan 0.000 0.503 98 K N 1.303 121.775 120.400 0.120 0.000 2.044 98 K HA -0.222 4.035 4.320 -0.105 0.000 0.210 98 K C 1.779 178.424 176.600 0.076 0.000 1.049 98 K CA 1.965 58.315 56.287 0.104 0.000 0.927 98 K CB -0.336 32.224 32.500 0.101 0.000 0.713 98 K HN 1.024 nan 8.250 nan 0.000 0.443 99 H N -0.248 118.847 119.070 0.042 0.000 2.491 99 H HA 0.039 4.534 4.556 -0.101 0.000 0.290 99 H C 0.855 176.148 175.328 -0.058 0.000 1.050 99 H CA 1.240 57.288 56.048 -0.000 0.000 1.309 99 H CB 0.090 29.846 29.762 -0.009 0.000 1.392 99 H HN 0.261 nan 8.280 nan 0.000 0.554 100 G N 0.366 108.701 108.800 -0.775 0.000 2.315 100 G HA2 -0.026 3.871 3.960 -0.105 0.000 0.296 100 G HA3 -0.026 3.871 3.960 -0.105 0.000 0.296 100 G C -3.106 170.984 174.900 -1.350 0.000 1.289 100 G CA -0.654 43.882 45.100 -0.941 0.000 0.996 100 G HN 0.210 nan 8.290 nan 0.000 0.487 101 P HA 0.395 nan 4.420 nan 0.000 0.271 101 P C -0.313 176.896 177.300 -0.153 0.000 1.218 101 P CA -0.002 62.814 63.100 -0.473 0.000 0.780 101 P CB 0.950 32.569 31.700 -0.135 0.000 0.901 102 E N 2.366 122.594 120.200 0.047 0.000 2.373 102 E HA 0.158 4.445 4.350 -0.105 0.000 0.267 102 E C -0.440 176.252 176.600 0.154 0.000 1.032 102 E CA 0.005 56.529 56.400 0.205 0.000 0.889 102 E CB 0.291 30.145 29.700 0.258 0.000 0.984 102 E HN 0.216 nan 8.360 nan 0.000 0.425 103 K N 4.556 125.027 120.400 0.119 0.000 2.482 103 K HA 0.392 4.649 4.320 -0.105 0.000 0.251 103 K C -1.829 174.666 176.600 -0.175 0.000 0.936 103 K CA -0.968 55.310 56.287 -0.015 0.000 0.791 103 K CB 0.936 33.413 32.500 -0.037 0.000 1.213 103 K HN 0.496 nan 8.250 nan 0.000 0.428 104 L N 2.998 124.069 121.223 -0.253 0.000 2.272 104 L HA 0.444 4.721 4.340 -0.105 0.000 0.289 104 L C -1.178 175.518 176.870 -0.289 0.000 1.032 104 L CA 0.277 54.838 54.840 -0.466 0.000 0.810 104 L CB 1.739 43.515 42.059 -0.470 0.000 1.205 104 L HN 0.623 nan 8.230 nan 0.000 0.422 105 S N 3.837 119.373 115.700 -0.274 0.000 2.532 105 S HA 0.333 4.740 4.470 -0.105 0.000 0.318 105 S C -0.565 174.006 174.600 -0.048 0.000 1.083 105 S CA -0.426 57.701 58.200 -0.121 0.000 1.131 105 S CB 0.586 63.712 63.200 -0.122 0.000 0.973 105 S HN 0.648 nan 8.310 nan 0.000 0.468 106 E N 2.911 123.114 120.200 0.004 0.000 2.146 106 E HA 0.230 4.517 4.350 -0.105 0.000 0.282 106 E C -0.367 176.237 176.600 0.006 0.000 0.989 106 E CA -0.477 55.916 56.400 -0.012 0.000 0.799 106 E CB 0.569 30.269 29.700 0.000 0.000 1.088 106 E HN 0.351 nan 8.360 nan 0.000 0.397 107 K N 4.573 124.915 120.400 -0.097 0.000 2.258 107 K HA 0.170 4.427 4.320 -0.105 0.000 0.284 107 K C -0.825 175.530 176.600 -0.408 0.000 1.051 107 K CA -0.537 55.553 56.287 -0.328 0.000 0.923 107 K CB 0.409 32.693 32.500 -0.359 0.000 1.046 107 K HN 0.469 nan 8.250 nan 0.000 0.474 108 F N 5.093 124.684 119.950 -0.599 0.000 2.659 108 F HA 0.041 4.510 4.527 -0.098 0.000 0.360 108 F C 0.592 176.206 175.800 -0.310 0.000 1.218 108 F CA 0.045 57.597 58.000 -0.748 0.000 1.317 108 F CB -0.025 38.530 39.000 -0.743 0.000 1.697 108 F HN 0.463 nan 8.300 nan 0.000 0.637 109 Q N -0.330 119.419 119.800 -0.086 0.000 2.235 109 Q HA 0.373 4.650 4.340 -0.105 0.000 0.250 109 Q C 1.178 177.152 176.000 -0.044 0.000 0.909 109 Q CA -0.917 54.853 55.803 -0.055 0.000 0.910 109 Q CB 1.581 30.287 28.738 -0.053 0.000 1.223 109 Q HN 0.268 nan 8.270 nan 0.000 0.432 110 R N 1.754 122.143 120.500 -0.185 0.000 2.075 110 R HA 0.047 4.324 4.340 -0.105 0.000 0.232 110 R C -0.529 175.421 176.300 -0.583 0.000 1.126 110 R CA 1.522 57.345 56.100 -0.462 0.000 0.963 110 R CB 0.094 29.953 30.300 -0.735 0.000 0.858 110 R HN 0.619 nan 8.270 nan 0.000 0.435 111 F N -1.359 118.580 119.950 -0.018 0.000 2.522 111 F HA 0.482 4.941 4.527 -0.112 0.000 0.324 111 F C 0.162 175.951 175.800 -0.018 0.000 1.077 111 F CA -0.840 57.144 58.000 -0.027 0.000 0.944 111 F CB 1.980 40.969 39.000 -0.017 0.000 1.175 111 F HN -0.234 nan 8.300 nan 0.000 0.468 112 T N 2.401 117.068 114.554 0.188 0.000 2.893 112 T HA 0.520 4.807 4.350 -0.105 0.000 0.291 112 T C -1.978 172.791 174.700 0.114 0.000 1.028 112 T CA -1.727 60.450 62.100 0.128 0.000 0.995 112 T CB 1.634 70.562 68.868 0.101 0.000 1.051 112 T HN 0.494 nan 8.240 nan 0.000 0.470 113 P HA 0.256 nan 4.420 nan 0.000 0.255 113 P C -0.407 176.990 177.300 0.162 0.000 1.248 113 P CA -0.116 63.045 63.100 0.101 0.000 0.807 113 P CB 0.032 31.788 31.700 0.092 0.000 1.150 114 F N 2.440 122.393 119.950 0.005 0.000 2.361 114 F HA 0.247 4.766 4.527 -0.012 0.000 0.364 114 F C 1.549 177.347 175.800 -0.003 0.000 1.117 114 F CA -0.686 57.316 58.000 0.003 0.000 1.071 114 F CB 1.127 40.132 39.000 0.008 0.000 1.188 114 F HN -0.253 nan 8.300 nan 0.000 0.464 115 T N 2.447 116.738 114.554 -0.438 0.000 3.051 115 T HA -0.077 4.210 4.350 -0.105 0.000 0.269 115 T C 1.608 176.090 174.700 -0.362 0.000 1.127 115 T CA 0.993 62.900 62.100 -0.322 0.000 1.107 115 T CB -0.336 68.378 68.868 -0.256 0.000 0.898 115 T HN 0.625 nan 8.240 nan 0.000 0.517 116 L N 0.503 121.349 121.223 -0.628 0.000 2.558 116 L HA 0.356 4.633 4.340 -0.105 0.000 0.225 116 L C 1.737 178.596 176.870 -0.017 0.000 1.128 116 L CA -0.172 54.499 54.840 -0.281 0.000 0.868 116 L CB -0.607 41.307 42.059 -0.241 0.000 1.006 116 L HN 0.382 nan 8.230 nan 0.000 0.454 117 G N -0.007 108.836 108.800 0.070 0.000 2.532 117 G HA2 0.363 4.261 3.960 -0.105 0.000 0.291 117 G HA3 0.363 4.261 3.960 -0.105 0.000 0.291 117 G C -0.940 173.930 174.900 -0.049 0.000 1.349 117 G CA -0.282 44.885 45.100 0.113 0.000 1.038 117 G HN -0.115 nan 8.290 nan 0.000 0.518 118 K N -0.339 119.973 120.400 -0.147 0.000 2.259 118 K HA 0.443 4.700 4.320 -0.105 0.000 0.252 118 K C -0.420 175.791 176.600 -0.647 0.000 0.936 118 K CA -0.443 55.574 56.287 -0.449 0.000 0.810 118 K CB 1.515 33.606 32.500 -0.680 0.000 1.143 118 K HN 0.489 nan 8.250 nan 0.000 0.427 119 E N 2.599 122.394 120.200 -0.675 0.000 2.202 119 E HA 0.399 4.687 4.350 -0.105 0.000 0.272 119 E C -0.912 175.121 176.600 -0.946 0.000 0.951 119 E CA -0.750 55.306 56.400 -0.574 0.000 0.813 119 E CB 1.208 30.742 29.700 -0.275 0.000 1.151 119 E HN 0.354 nan 8.360 nan 0.000 0.398 120 F N 1.082 120.781 119.950 -0.418 0.000 2.532 120 F HA 0.436 4.890 4.527 -0.121 0.000 0.321 120 F C 0.142 175.812 175.800 -0.216 0.000 1.089 120 F CA -0.887 56.804 58.000 -0.515 0.000 0.926 120 F CB 1.736 40.385 39.000 -0.585 0.000 1.168 120 F HN 0.049 nan 8.300 nan 0.000 0.459 121 K N 1.654 122.152 120.400 0.163 0.000 2.316 121 K HA 0.354 4.611 4.320 -0.105 0.000 0.251 121 K C -0.940 175.814 176.600 0.256 0.000 0.934 121 K CA -1.030 55.304 56.287 0.078 0.000 0.802 121 K CB 2.142 34.542 32.500 -0.168 0.000 1.171 121 K HN 0.593 nan 8.250 nan 0.000 0.426 122 E N 0.219 120.518 120.200 0.166 0.000 2.502 122 E HA 0.003 4.290 4.350 -0.105 0.000 0.261 122 E C 0.856 177.601 176.600 0.242 0.000 0.974 122 E CA 1.070 57.573 56.400 0.171 0.000 0.936 122 E CB 0.217 29.973 29.700 0.093 0.000 0.926 122 E HN 0.871 nan 8.360 nan 0.000 0.459 123 G N 2.374 111.273 108.800 0.165 0.000 2.176 123 G HA2 -0.247 3.650 3.960 -0.105 0.000 0.253 123 G HA3 -0.247 3.650 3.960 -0.105 0.000 0.253 123 G C -0.048 174.818 174.900 -0.056 0.000 0.979 123 G CA -0.080 45.048 45.100 0.046 0.000 0.641 123 G HN 0.692 nan 8.290 nan 0.000 0.530 124 H N -0.081 119.028 119.070 0.065 0.000 2.651 124 H HA 0.685 5.180 4.556 -0.103 0.000 0.353 124 H C -0.515 174.726 175.328 -0.145 0.000 1.178 124 H CA -0.051 55.965 56.048 -0.052 0.000 1.224 124 H CB 1.972 31.691 29.762 -0.072 0.000 1.702 124 H HN 0.172 nan 8.280 nan 0.000 0.550 125 S N 0.533 116.035 115.700 -0.330 0.000 2.568 125 S HA 0.536 4.944 4.470 -0.105 0.000 0.302 125 S C -1.335 172.683 174.600 -0.969 0.000 1.082 125 S CA -0.595 57.335 58.200 -0.450 0.000 1.009 125 S CB 1.101 64.095 63.200 -0.343 0.000 1.069 125 S HN 0.380 nan 8.310 nan 0.000 0.500 126 Y N 0.022 120.025 120.300 -0.494 0.000 2.588 126 Y HA 0.581 5.075 4.550 -0.094 0.000 0.343 126 Y C -1.300 174.143 175.900 -0.762 0.000 1.065 126 Y CA -0.937 56.946 58.100 -0.362 0.000 1.038 126 Y CB 1.399 39.963 38.460 0.173 0.000 1.297 126 Y HN 0.605 nan 8.280 nan 0.000 0.467 127 Y N 0.317 120.665 120.300 0.081 0.000 2.421 127 Y HA 0.543 5.031 4.550 -0.104 0.000 0.339 127 Y C -1.453 174.459 175.900 0.021 0.000 0.996 127 Y CA -1.371 56.767 58.100 0.063 0.000 1.046 127 Y CB 1.526 40.007 38.460 0.034 0.000 1.226 127 Y HN 0.424 nan 8.280 nan 0.000 0.445 128 Y N 3.982 124.603 120.300 0.535 0.000 2.409 128 Y HA 0.726 5.208 4.550 -0.113 0.000 0.339 128 Y C 0.154 176.434 175.900 0.634 0.000 1.033 128 Y CA -1.216 57.178 58.100 0.491 0.000 1.094 128 Y CB 1.633 40.331 38.460 0.396 0.000 1.210 128 Y HN 0.482 nan 8.280 nan 0.000 0.456 129 I N -0.730 120.221 120.570 0.636 0.000 3.042 129 I HA 0.903 5.010 4.170 -0.105 0.000 0.310 129 I C -0.693 175.746 176.117 0.537 0.000 1.117 129 I CA -1.002 60.658 61.300 0.600 0.000 1.003 129 I CB 2.541 40.757 38.000 0.361 0.000 1.228 129 I HN 0.516 nan 8.210 nan 0.000 0.443 130 S N 1.926 117.958 115.700 0.554 0.000 2.638 130 S HA 0.695 5.102 4.470 -0.105 0.000 0.302 130 S C -0.804 174.077 174.600 0.468 0.000 1.096 130 S CA -0.941 57.532 58.200 0.455 0.000 0.953 130 S CB 2.051 65.457 63.200 0.344 0.000 1.107 130 S HN 0.623 nan 8.310 nan 0.000 0.503 131 K N 1.334 122.043 120.400 0.516 0.000 2.371 131 K HA 0.597 4.854 4.320 -0.105 0.000 0.251 131 K C -3.042 173.805 176.600 0.411 0.000 0.934 131 K CA -2.341 54.184 56.287 0.397 0.000 0.798 131 K CB 2.019 34.715 32.500 0.326 0.000 1.204 131 K HN 0.475 nan 8.250 nan 0.000 0.427 132 P HA 0.302 nan 4.420 nan 0.000 0.278 132 P C 0.331 177.599 177.300 -0.054 0.000 1.238 132 P CA -0.253 62.859 63.100 0.019 0.000 0.794 132 P CB 0.944 32.474 31.700 -0.284 0.000 0.955 133 I N 1.565 122.100 120.570 -0.058 0.000 3.081 133 I HA -0.053 4.054 4.170 -0.105 0.000 0.274 133 I C 1.801 177.905 176.117 -0.021 0.000 1.178 133 I CA 0.270 61.559 61.300 -0.019 0.000 1.460 133 I CB -0.485 37.519 38.000 0.007 0.000 1.137 133 I HN 0.471 nan 8.210 nan 0.000 0.443 134 H N 1.664 120.666 119.070 -0.114 0.000 2.787 134 H HA 0.049 4.542 4.556 -0.106 0.000 0.302 134 H C 0.489 175.821 175.328 0.008 0.000 1.098 134 H CA -0.224 55.787 56.048 -0.063 0.000 1.192 134 H CB -1.174 28.530 29.762 -0.097 0.000 1.316 134 H HN 0.374 nan 8.280 nan 0.000 0.590 135 Q N 1.845 121.487 119.800 -0.264 0.000 2.615 135 Q HA -0.118 4.159 4.340 -0.105 0.000 0.266 135 Q C -0.698 175.221 176.000 -0.135 0.000 1.300 135 Q CA 0.388 56.070 55.803 -0.202 0.000 0.982 135 Q CB -0.522 28.145 28.738 -0.119 0.000 1.484 135 Q HN 0.600 nan 8.270 nan 0.000 0.501 136 H N 2.774 121.746 119.070 -0.164 0.000 2.683 136 H HA 0.081 4.574 4.556 -0.105 0.000 0.270 136 H C -0.645 174.638 175.328 -0.075 0.000 1.201 136 H CA -0.395 55.605 56.048 -0.079 0.000 1.277 136 H CB 0.670 30.407 29.762 -0.042 0.000 1.400 136 H HN 0.553 nan 8.280 nan 0.000 0.504 137 E N 3.439 123.645 120.200 0.010 0.000 2.168 137 E HA -0.061 4.226 4.350 -0.105 0.000 0.254 137 E C -0.045 176.592 176.600 0.062 0.000 1.228 137 E CA -0.081 56.340 56.400 0.036 0.000 0.956 137 E CB 0.249 29.974 29.700 0.041 0.000 1.031 137 E HN 0.561 nan 8.360 nan 0.000 0.441 138 D N 4.276 124.723 120.400 0.079 0.000 2.354 138 D HA 0.093 4.670 4.640 -0.105 0.000 0.209 138 D C 0.132 176.472 176.300 0.066 0.000 1.015 138 D CA 0.515 54.559 54.000 0.074 0.000 0.867 138 D CB 0.491 41.336 40.800 0.075 0.000 0.933 138 D HN 0.343 nan 8.370 nan 0.000 0.520 139 R N -0.590 119.956 120.500 0.077 0.000 2.634 139 R HA 0.224 4.501 4.340 -0.105 0.000 0.263 139 R C -1.591 174.757 176.300 0.080 0.000 1.060 139 R CA -0.595 55.548 56.100 0.072 0.000 0.898 139 R CB 2.232 32.579 30.300 0.078 0.000 1.253 139 R HN -0.006 nan 8.270 nan 0.000 0.461 140 c N 5.061 123.696 118.600 0.060 0.000 2.325 140 c HA 0.535 5.042 4.570 -0.105 0.000 0.347 140 c C -0.271 173.858 174.090 0.065 0.000 1.263 140 c CA -0.398 55.970 56.329 0.064 0.000 1.806 140 c CB -0.926 41.597 42.510 0.021 0.000 2.405 140 c HN 0.551 nan 8.230 nan 0.000 0.537 141 L N 8.089 129.357 121.223 0.076 0.000 2.296 141 L HA 0.710 4.987 4.340 -0.105 0.000 0.286 141 L C 0.305 177.342 176.870 0.279 0.000 1.023 141 L CA -0.286 54.537 54.840 -0.028 0.000 0.812 141 L CB 0.837 42.581 42.059 -0.526 0.000 1.223 141 L HN 0.824 nan 8.230 nan 0.000 0.421 142 R N 3.133 123.850 120.500 0.361 0.000 2.752 142 R HA 0.881 5.158 4.340 -0.105 0.000 0.271 142 R C -1.983 174.655 176.300 0.564 0.000 1.026 142 R CA -1.067 55.363 56.100 0.550 0.000 0.901 142 R CB 2.083 32.538 30.300 0.258 0.000 1.243 142 R HN 0.365 nan 8.270 nan 0.000 0.463 143 L N 0.536 122.203 121.223 0.741 0.000 2.493 143 L HA 0.501 4.778 4.340 -0.105 0.000 0.265 143 L C -1.512 175.637 176.870 0.465 0.000 0.954 143 L CA -0.422 54.678 54.840 0.434 0.000 0.844 143 L CB 2.282 44.541 42.059 0.334 0.000 1.302 143 L HN 0.800 nan 8.230 nan 0.000 0.405 144 K N 4.093 124.615 120.400 0.204 0.000 2.185 144 K HA 0.777 5.034 4.320 -0.105 0.000 0.269 144 K C -1.744 174.790 176.600 -0.111 0.000 0.987 144 K CA -0.635 55.611 56.287 -0.067 0.000 0.865 144 K CB 1.588 34.040 32.500 -0.080 0.000 1.090 144 K HN 0.528 nan 8.250 nan 0.000 0.450 145 V N 3.491 123.315 119.914 -0.150 0.000 2.409 145 V HA 0.271 4.328 4.120 -0.105 0.000 0.291 145 V C -0.456 175.577 176.094 -0.101 0.000 1.020 145 V CA -0.805 61.419 62.300 -0.126 0.000 0.848 145 V CB 1.630 33.409 31.823 -0.074 0.000 0.990 145 V HN 0.850 nan 8.190 nan 0.000 0.430 146 T N 4.440 118.938 114.554 -0.093 0.000 2.795 146 T HA 0.516 4.803 4.350 -0.105 0.000 0.282 146 T C -0.149 174.570 174.700 0.032 0.000 0.980 146 T CA -0.317 61.781 62.100 -0.004 0.000 1.012 146 T CB 1.557 70.435 68.868 0.017 0.000 0.936 146 T HN 0.378 nan 8.240 nan 0.000 0.457 147 V N 5.367 125.345 119.914 0.108 0.000 2.383 147 V HA 0.296 4.353 4.120 -0.105 0.000 0.275 147 V C 0.629 176.797 176.094 0.123 0.000 1.036 147 V CA -1.063 61.278 62.300 0.069 0.000 0.889 147 V CB 0.638 32.584 31.823 0.205 0.000 0.985 147 V HN 0.826 nan 8.190 nan 0.000 0.459 148 K N 4.549 125.014 120.400 0.110 0.000 2.276 148 K HA 0.479 4.736 4.320 -0.105 0.000 0.259 148 K C -0.116 176.547 176.600 0.106 0.000 1.001 148 K CA -0.567 55.853 56.287 0.221 0.000 0.927 148 K CB 1.016 33.672 32.500 0.259 0.000 0.969 148 K HN 0.411 nan 8.250 nan 0.000 0.490 149 I N 0.000 120.619 120.570 0.081 0.000 2.984 149 I HA 0.000 4.107 4.170 -0.105 0.000 0.288 149 I CA 0.000 61.334 61.300 0.057 0.000 1.566 149 I CB 0.000 38.024 38.000 0.040 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494