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 1lht_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDDEWNHV LGIWAKVEPD LSAHGQEVII RLFQLHPETQ ERFAKFKNLT DATA SEQUENCE TIDALKSSEE VKKHGTTVLT ALGRILKQKN NHEQELKPLA ESHATKHKIP DATA SEQUENCE VKYLEFICEI IVKVIAEKHP SDFGADSQAA MKKALELFRN DMASKYKEFG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.150 45.100 0.083 0.000 0.502 2 L N 0.841 122.091 121.223 0.046 0.000 2.358 2 L HA 0.736 5.096 4.340 0.033 0.000 0.268 2 L C 1.270 178.121 176.870 -0.031 0.000 1.032 2 L CA -0.553 54.156 54.840 -0.218 0.000 0.805 2 L CB 1.790 43.236 42.059 -1.022 0.000 1.253 2 L HN 0.820 nan 8.230 nan 0.000 0.452 3 S N -1.334 114.330 115.700 -0.060 0.000 2.645 3 S HA 0.208 4.698 4.470 0.033 0.000 0.266 3 S C 0.541 175.232 174.600 0.152 0.000 1.258 3 S CA -0.660 57.576 58.200 0.060 0.000 0.990 3 S CB 0.735 63.950 63.200 0.025 0.000 0.967 3 S HN 0.595 nan 8.310 nan 0.000 0.556 4 D N 0.777 121.291 120.400 0.190 0.000 2.178 4 D HA -0.121 4.538 4.640 0.033 0.000 0.201 4 D C 1.659 178.059 176.300 0.165 0.000 0.980 4 D CA 1.468 55.606 54.000 0.230 0.000 0.842 4 D CB -0.423 40.459 40.800 0.137 0.000 0.948 4 D HN 0.718 nan 8.370 nan 0.000 0.472 5 D N 0.294 120.754 120.400 0.100 0.000 2.144 5 D HA -0.128 4.532 4.640 0.033 0.000 0.199 5 D C 1.892 178.271 176.300 0.132 0.000 0.984 5 D CA 1.046 55.096 54.000 0.083 0.000 0.834 5 D CB 0.022 40.869 40.800 0.079 0.000 0.955 5 D HN 0.382 nan 8.370 nan 0.000 0.465 6 E N -1.235 119.003 120.200 0.063 0.000 2.072 6 E HA -0.103 4.266 4.350 0.033 0.000 0.191 6 E C 2.148 178.735 176.600 -0.023 0.000 0.985 6 E CA 1.024 57.422 56.400 -0.003 0.000 0.801 6 E CB -0.261 29.306 29.700 -0.222 0.000 0.750 6 E HN 0.643 nan 8.360 nan 0.000 0.452 7 W N 1.660 123.003 121.300 0.073 0.000 2.342 7 W HA -0.162 4.519 4.660 0.036 0.000 0.297 7 W C 2.074 178.619 176.519 0.045 0.000 1.213 7 W CA 0.409 57.783 57.345 0.049 0.000 1.251 7 W CB -0.235 29.236 29.460 0.019 0.000 1.136 7 W HN 0.073 nan 8.180 nan 0.000 0.526 8 N N -0.809 118.012 118.700 0.203 0.000 2.223 8 N HA -0.160 4.600 4.740 0.033 0.000 0.185 8 N C 1.166 176.688 175.510 0.019 0.000 1.016 8 N CA 1.538 54.628 53.050 0.067 0.000 0.863 8 N CB -0.718 37.750 38.487 -0.032 0.000 0.983 8 N HN 0.395 nan 8.380 nan 0.000 0.429 9 H N -0.120 119.007 119.070 0.095 0.000 2.363 9 H HA 0.049 4.626 4.556 0.035 0.000 0.301 9 H C 2.091 177.498 175.328 0.131 0.000 1.074 9 H CA 1.078 57.178 56.048 0.086 0.000 1.354 9 H CB 0.184 29.971 29.762 0.041 0.000 1.397 9 H HN -0.079 nan 8.280 nan 0.000 0.516 10 V N 0.678 120.748 119.914 0.260 0.000 2.270 10 V HA -0.226 3.914 4.120 0.033 0.000 0.245 10 V C 2.294 178.550 176.094 0.270 0.000 1.043 10 V CA 1.625 64.076 62.300 0.253 0.000 1.014 10 V CB -0.501 31.455 31.823 0.221 0.000 0.645 10 V HN 0.366 nan 8.190 nan 0.000 0.447 11 L N 0.369 121.749 121.223 0.262 0.000 2.201 11 L HA -0.029 4.331 4.340 0.033 0.000 0.212 11 L C 2.586 179.564 176.870 0.179 0.000 1.105 11 L CA 1.328 56.304 54.840 0.225 0.000 0.775 11 L CB -1.075 41.083 42.059 0.166 0.000 0.913 11 L HN 0.483 nan 8.230 nan 0.000 0.440 12 G N 0.467 109.350 108.800 0.139 0.000 2.433 12 G HA2 -0.230 3.750 3.960 0.033 0.000 0.216 12 G HA3 -0.230 3.750 3.960 0.033 0.000 0.216 12 G C 1.639 176.576 174.900 0.062 0.000 1.186 12 G CA 1.148 46.297 45.100 0.082 0.000 0.779 12 G HN 0.188 nan 8.290 nan 0.000 0.543 13 I N -0.254 120.372 120.570 0.094 0.000 2.226 13 I HA -0.076 4.114 4.170 0.033 0.000 0.245 13 I C 2.438 178.483 176.117 -0.121 0.000 1.100 13 I CA 0.720 62.003 61.300 -0.028 0.000 1.374 13 I CB -1.368 36.641 38.000 0.014 0.000 1.057 13 I HN 0.578 nan 8.210 nan 0.000 0.413 14 W N 1.444 122.667 121.300 -0.128 0.000 2.342 14 W HA -0.265 4.412 4.660 0.028 0.000 0.297 14 W C 2.611 179.042 176.519 -0.147 0.000 1.213 14 W CA 1.799 59.056 57.345 -0.148 0.000 1.251 14 W CB -0.215 29.202 29.460 -0.071 0.000 1.136 14 W HN 0.346 nan 8.180 nan 0.000 0.526 15 A N 0.365 123.170 122.820 -0.024 0.000 2.019 15 A HA -0.199 4.141 4.320 0.033 0.000 0.219 15 A C 1.898 179.370 177.584 -0.186 0.000 1.164 15 A CA 1.627 53.614 52.037 -0.083 0.000 0.644 15 A CB -0.571 18.422 19.000 -0.012 0.000 0.805 15 A HN 0.323 nan 8.150 nan 0.000 0.449 16 K N -0.782 119.466 120.400 -0.252 0.000 2.365 16 K HA 0.118 4.458 4.320 0.033 0.000 0.197 16 K C 1.482 177.848 176.600 -0.389 0.000 1.042 16 K CA 0.654 56.779 56.287 -0.269 0.000 0.987 16 K CB 0.133 32.456 32.500 -0.294 0.000 0.779 16 K HN 0.309 nan 8.250 nan 0.000 0.484 17 V N 1.353 120.867 119.914 -0.666 0.000 2.599 17 V HA -0.128 4.012 4.120 0.033 0.000 0.245 17 V C 1.690 177.361 176.094 -0.704 0.000 1.046 17 V CA 1.360 63.123 62.300 -0.895 0.000 1.065 17 V CB -0.125 30.827 31.823 -1.451 0.000 0.703 17 V HN 0.268 nan 8.190 nan 0.000 0.464 18 E N 0.769 120.599 120.200 -0.616 0.000 2.130 18 E HA -0.207 4.163 4.350 0.033 0.000 0.196 18 E C -0.509 175.963 176.600 -0.214 0.000 0.998 18 E CA 1.719 57.887 56.400 -0.385 0.000 0.806 18 E CB -1.053 28.505 29.700 -0.237 0.000 0.738 18 E HN 0.566 nan 8.360 nan 0.000 0.459 19 P HA -0.100 nan 4.420 nan 0.000 0.228 19 P C 0.095 177.366 177.300 -0.049 0.000 1.151 19 P CA 1.246 64.300 63.100 -0.077 0.000 0.770 19 P CB 0.145 31.813 31.700 -0.052 0.000 0.786 20 D N -1.697 118.673 120.400 -0.051 0.000 2.720 20 D HA 0.112 4.772 4.640 0.033 0.000 0.285 20 D C 1.295 177.638 176.300 0.072 0.000 1.359 20 D CA -0.306 53.719 54.000 0.041 0.000 0.818 20 D CB -0.464 40.429 40.800 0.154 0.000 1.108 20 D HN -0.170 nan 8.370 nan 0.000 0.474 21 L N -0.156 121.023 121.223 -0.074 0.000 2.013 21 L HA -0.202 4.158 4.340 0.033 0.000 0.212 21 L C 2.029 178.908 176.870 0.015 0.000 1.073 21 L CA 1.490 56.270 54.840 -0.100 0.000 0.753 21 L CB -0.239 41.741 42.059 -0.132 0.000 0.890 21 L HN 0.008 nan 8.230 nan 0.000 0.432 22 S N -0.753 114.953 115.700 0.009 0.000 2.370 22 S HA -0.213 4.277 4.470 0.033 0.000 0.226 22 S C 1.972 176.576 174.600 0.005 0.000 1.033 22 S CA 1.255 59.460 58.200 0.008 0.000 1.011 22 S CB -0.400 62.800 63.200 -0.000 0.000 0.852 22 S HN 0.675 nan 8.310 nan 0.000 0.457 23 A N 0.095 122.920 122.820 0.008 0.000 2.014 23 A HA -0.046 4.293 4.320 0.033 0.000 0.218 23 A C 1.699 179.229 177.584 -0.090 0.000 1.163 23 A CA 1.378 53.386 52.037 -0.049 0.000 0.652 23 A CB -0.663 18.295 19.000 -0.070 0.000 0.808 23 A HN 0.555 nan 8.150 nan 0.000 0.449 24 H N -0.600 118.418 119.070 -0.086 0.000 2.326 24 H HA 0.027 4.602 4.556 0.032 0.000 0.301 24 H C 2.418 177.703 175.328 -0.072 0.000 1.081 24 H CA 1.673 57.668 56.048 -0.088 0.000 1.334 24 H CB -0.372 29.316 29.762 -0.124 0.000 1.385 24 H HN 0.449 nan 8.280 nan 0.000 0.504 25 G N 0.024 108.863 108.800 0.065 0.000 2.446 25 G HA2 -0.351 3.629 3.960 0.033 0.000 0.217 25 G HA3 -0.351 3.629 3.960 0.033 0.000 0.217 25 G C 1.576 176.451 174.900 -0.040 0.000 1.168 25 G CA 0.933 46.041 45.100 0.013 0.000 0.771 25 G HN 0.443 nan 8.290 nan 0.000 0.551 26 Q N -0.145 119.622 119.800 -0.054 0.000 2.077 26 Q HA -0.209 4.151 4.340 0.033 0.000 0.206 26 Q C 2.432 178.356 176.000 -0.127 0.000 0.989 26 Q CA 2.032 57.779 55.803 -0.094 0.000 0.853 26 Q CB -0.233 28.455 28.738 -0.084 0.000 0.907 26 Q HN 0.450 nan 8.270 nan 0.000 0.418 27 E N -0.115 120.016 120.200 -0.116 0.000 2.153 27 E HA -0.148 4.222 4.350 0.033 0.000 0.194 27 E C 1.937 178.466 176.600 -0.117 0.000 0.988 27 E CA 1.417 57.742 56.400 -0.125 0.000 0.811 27 E CB -0.172 29.444 29.700 -0.140 0.000 0.746 27 E HN 0.439 nan 8.360 nan 0.000 0.466 28 V N -1.054 118.807 119.914 -0.089 0.000 2.358 28 V HA -0.176 3.964 4.120 0.033 0.000 0.246 28 V C 2.174 178.170 176.094 -0.163 0.000 1.047 28 V CA 1.349 63.606 62.300 -0.071 0.000 1.035 28 V CB -0.561 31.259 31.823 -0.005 0.000 0.658 28 V HN 0.135 nan 8.190 nan 0.000 0.452 29 I N 0.426 120.850 120.570 -0.243 0.000 2.252 29 I HA -0.115 4.075 4.170 0.033 0.000 0.245 29 I C 2.611 178.313 176.117 -0.692 0.000 1.102 29 I CA 1.702 62.696 61.300 -0.510 0.000 1.385 29 I CB -0.864 36.845 38.000 -0.485 0.000 1.064 29 I HN 0.312 nan 8.210 nan 0.000 0.414 30 I N 0.220 120.539 120.570 -0.418 0.000 2.226 30 I HA -0.274 3.916 4.170 0.033 0.000 0.245 30 I C 2.697 178.702 176.117 -0.188 0.000 1.100 30 I CA 1.078 62.205 61.300 -0.288 0.000 1.374 30 I CB -0.413 37.488 38.000 -0.165 0.000 1.057 30 I HN 0.178 nan 8.210 nan 0.000 0.413 31 R N 0.327 120.734 120.500 -0.155 0.000 2.115 31 R HA -0.136 4.224 4.340 0.033 0.000 0.230 31 R C 2.232 178.501 176.300 -0.051 0.000 1.111 31 R CA 1.051 57.101 56.100 -0.083 0.000 0.976 31 R CB -0.755 29.512 30.300 -0.055 0.000 0.870 31 R HN 0.291 nan 8.270 nan 0.000 0.445 32 L N 0.487 121.652 121.223 -0.096 0.000 1.970 32 L HA -0.170 4.190 4.340 0.033 0.000 0.212 32 L C 1.984 178.939 176.870 0.141 0.000 1.071 32 L CA 1.874 56.715 54.840 0.000 0.000 0.751 32 L CB -0.692 41.301 42.059 -0.110 0.000 0.889 32 L HN -0.045 nan 8.230 nan 0.000 0.432 33 F N -0.094 119.843 119.950 -0.021 0.000 2.171 33 F HA -0.163 4.383 4.527 0.032 0.000 0.300 33 F C 2.736 178.501 175.800 -0.059 0.000 1.090 33 F CA 1.450 59.426 58.000 -0.039 0.000 1.293 33 F CB -1.317 37.638 39.000 -0.076 0.000 1.013 33 F HN 0.376 nan 8.300 nan 0.000 0.486 34 Q N 0.101 119.966 119.800 0.109 0.000 2.049 34 Q HA -0.111 4.249 4.340 0.033 0.000 0.198 34 Q C 2.107 178.059 176.000 -0.081 0.000 0.971 34 Q CA 1.470 57.278 55.803 0.009 0.000 0.833 34 Q CB -0.083 28.642 28.738 -0.021 0.000 0.896 34 Q HN 0.271 nan 8.270 nan 0.000 0.434 35 L N -0.042 121.095 121.223 -0.144 0.000 2.418 35 L HA 0.059 4.419 4.340 0.033 0.000 0.218 35 L C 0.464 176.885 176.870 -0.748 0.000 1.125 35 L CA 0.703 55.320 54.840 -0.371 0.000 0.835 35 L CB -0.506 41.334 42.059 -0.364 0.000 0.953 35 L HN 0.408 nan 8.230 nan 0.000 0.454 36 H N -2.112 116.880 119.070 -0.130 0.000 2.562 36 H HA 0.230 4.800 4.556 0.022 0.000 0.230 36 H C -1.969 173.324 175.328 -0.058 0.000 1.415 36 H CA -1.353 54.575 56.048 -0.200 0.000 1.454 36 H CB 0.924 30.418 29.762 -0.446 0.000 1.716 36 H HN 0.098 nan 8.280 nan 0.000 0.538 37 P HA -0.188 nan 4.420 nan 0.000 0.218 37 P C 1.025 178.343 177.300 0.029 0.000 1.146 37 P CA 1.270 64.388 63.100 0.030 0.000 0.813 37 P CB 0.440 32.139 31.700 -0.002 0.000 0.778 38 E N -0.640 119.597 120.200 0.063 0.000 2.333 38 E HA -0.126 4.244 4.350 0.033 0.000 0.198 38 E C 1.777 178.401 176.600 0.040 0.000 1.007 38 E CA 1.570 58.021 56.400 0.086 0.000 0.845 38 E CB -1.700 28.116 29.700 0.194 0.000 0.766 38 E HN 0.423 nan 8.360 nan 0.000 0.507 39 T N -1.756 112.785 114.554 -0.022 0.000 2.995 39 T HA -0.191 4.179 4.350 0.033 0.000 0.269 39 T C 1.926 176.757 174.700 0.218 0.000 1.091 39 T CA 1.008 63.096 62.100 -0.020 0.000 1.128 39 T CB -0.146 68.778 68.868 0.094 0.000 0.891 39 T HN 0.192 nan 8.240 nan 0.000 0.492 40 Q N 0.725 120.497 119.800 -0.047 0.000 2.170 40 Q HA -0.165 4.194 4.340 0.033 0.000 0.203 40 Q C 1.927 177.884 176.000 -0.071 0.000 0.976 40 Q CA 1.402 56.912 55.803 -0.487 0.000 0.858 40 Q CB -0.117 28.116 28.738 -0.842 0.000 0.907 40 Q HN 0.443 nan 8.270 nan 0.000 0.433 41 E N -0.040 120.168 120.200 0.013 0.000 2.265 41 E HA -0.128 4.242 4.350 0.033 0.000 0.196 41 E C 1.555 178.200 176.600 0.075 0.000 0.996 41 E CA 0.636 57.066 56.400 0.050 0.000 0.832 41 E CB 0.052 29.789 29.700 0.062 0.000 0.756 41 E HN 0.204 nan 8.360 nan 0.000 0.491 42 R N -0.525 120.042 120.500 0.113 0.000 2.276 42 R HA 0.045 4.405 4.340 0.033 0.000 0.203 42 R C -0.099 176.067 176.300 -0.223 0.000 1.017 42 R CA 0.228 56.305 56.100 -0.038 0.000 1.010 42 R CB -0.103 30.154 30.300 -0.072 0.000 0.900 42 R HN 0.154 nan 8.270 nan 0.000 0.469 43 F N 0.135 120.058 119.950 -0.046 0.000 2.291 43 F HA 0.310 4.856 4.527 0.032 0.000 0.368 43 F C 1.335 177.026 175.800 -0.181 0.000 1.085 43 F CA -0.628 57.285 58.000 -0.146 0.000 1.165 43 F CB 1.107 40.070 39.000 -0.062 0.000 1.429 43 F HN -0.090 nan 8.300 nan 0.000 0.503 44 A N 2.444 125.220 122.820 -0.073 0.000 1.958 44 A HA -0.249 4.091 4.320 0.033 0.000 0.221 44 A C 2.363 179.898 177.584 -0.081 0.000 1.178 44 A CA 2.407 54.406 52.037 -0.064 0.000 0.642 44 A CB -0.747 18.211 19.000 -0.070 0.000 0.816 44 A HN 0.618 nan 8.150 nan 0.000 0.453 45 K N -1.762 118.516 120.400 -0.203 0.000 2.365 45 K HA 0.130 4.470 4.320 0.033 0.000 0.199 45 K C 1.106 177.635 176.600 -0.118 0.000 1.045 45 K CA 1.341 57.480 56.287 -0.248 0.000 0.962 45 K CB -0.686 31.561 32.500 -0.422 0.000 0.759 45 K HN 0.519 nan 8.250 nan 0.000 0.469 46 F N -0.041 119.939 119.950 0.049 0.000 2.661 46 F HA 0.238 4.785 4.527 0.034 0.000 0.306 46 F C 2.457 178.226 175.800 -0.052 0.000 1.094 46 F CA -0.448 57.548 58.000 -0.006 0.000 1.254 46 F CB 0.052 39.032 39.000 -0.033 0.000 1.040 46 F HN 0.239 nan 8.300 nan 0.000 0.562 47 K N 0.774 121.243 120.400 0.114 0.000 2.144 47 K HA -0.320 4.020 4.320 0.033 0.000 0.209 47 K C 1.674 178.288 176.600 0.023 0.000 1.047 47 K CA 2.111 58.420 56.287 0.037 0.000 0.927 47 K CB -2.147 nan 32.500 nan 0.000 0.716 47 K HN 0.522 nan 8.250 nan 0.000 0.454 48 N N 0.318 119.045 118.700 0.046 0.000 2.422 48 N HA 0.256 5.016 4.740 0.033 0.000 0.181 48 N C 0.996 176.524 175.510 0.030 0.000 1.080 48 N CA 0.633 53.703 53.050 0.034 0.000 0.893 48 N CB -0.127 nan 38.487 nan 0.000 0.973 48 N HN 0.443 nan 8.380 nan 0.000 0.456 49 L N 2.404 123.651 121.223 0.040 0.000 2.395 49 L HA 0.158 4.518 4.340 0.033 0.000 0.268 49 L C 0.921 177.785 176.870 -0.010 0.000 1.223 49 L CA -0.297 54.551 54.840 0.014 0.000 1.093 49 L CB -0.051 42.013 42.059 0.007 0.000 1.349 49 L HN 0.276 nan 8.230 nan 0.000 0.427 50 T N -1.369 113.179 114.554 -0.010 0.000 2.985 50 T HA 0.009 4.379 4.350 0.033 0.000 0.266 50 T C 1.182 175.873 174.700 -0.015 0.000 1.076 50 T CA 1.137 63.226 62.100 -0.018 0.000 1.135 50 T CB -0.117 68.743 68.868 -0.012 0.000 0.890 50 T HN 0.678 nan 8.240 nan 0.000 0.480 51 T N 0.121 114.668 114.554 -0.012 0.000 2.927 51 T HA 0.731 5.101 4.350 0.033 0.000 0.281 51 T C 1.756 176.449 174.700 -0.012 0.000 0.998 51 T CA -0.152 61.941 62.100 -0.012 0.000 1.019 51 T CB 0.272 69.133 68.868 -0.011 0.000 1.061 51 T HN 0.097 nan 8.240 nan 0.000 0.518 52 I N 0.715 121.277 120.570 -0.013 0.000 2.252 52 I HA 0.181 4.371 4.170 0.033 0.000 0.245 52 I C 2.557 178.659 176.117 -0.025 0.000 1.102 52 I CA 2.668 63.958 61.300 -0.016 0.000 1.385 52 I CB -2.014 35.975 38.000 -0.019 0.000 1.064 52 I HN 0.912 nan 8.210 nan 0.000 0.414 53 D N 0.496 120.882 120.400 -0.024 0.000 2.104 53 D HA -0.007 4.653 4.640 0.033 0.000 0.194 53 D C 2.433 178.716 176.300 -0.028 0.000 0.994 53 D CA 2.286 56.270 54.000 -0.026 0.000 0.830 53 D CB -0.774 40.014 40.800 -0.021 0.000 0.959 53 D HN 1.056 nan 8.370 nan 0.000 0.452 54 A N -0.334 122.472 122.820 -0.023 0.000 1.972 54 A HA 0.127 4.467 4.320 0.033 0.000 0.219 54 A C 2.382 179.942 177.584 -0.040 0.000 1.169 54 A CA 1.237 53.261 52.037 -0.023 0.000 0.635 54 A CB -0.419 18.572 19.000 -0.014 0.000 0.810 54 A HN 0.526 nan 8.150 nan 0.000 0.446 55 L N -0.888 120.306 121.223 -0.048 0.000 2.109 55 L HA -0.166 4.194 4.340 0.033 0.000 0.207 55 L C 3.219 180.033 176.870 -0.094 0.000 1.086 55 L CA 1.523 56.316 54.840 -0.079 0.000 0.760 55 L CB -0.463 41.566 42.059 -0.050 0.000 0.910 55 L HN 0.519 nan 8.230 nan 0.000 0.437 56 K N 0.084 120.444 120.400 -0.068 0.000 2.147 56 K HA -0.159 4.181 4.320 0.033 0.000 0.205 56 K C 2.079 178.643 176.600 -0.060 0.000 1.049 56 K CA 1.722 57.968 56.287 -0.067 0.000 0.936 56 K CB -1.076 nan 32.500 nan 0.000 0.722 56 K HN 0.572 nan 8.250 nan 0.000 0.446 57 S N -0.346 115.324 115.700 -0.049 0.000 2.528 57 S HA 0.123 4.613 4.470 0.033 0.000 0.219 57 S C 1.227 175.807 174.600 -0.033 0.000 0.985 57 S CA 0.456 58.634 58.200 -0.036 0.000 0.914 57 S CB -0.222 62.963 63.200 -0.024 0.000 0.776 57 S HN 0.386 nan 8.310 nan 0.000 0.526 58 S N 1.427 117.097 115.700 -0.049 0.000 2.488 58 S HA 0.414 4.904 4.470 0.033 0.000 0.278 58 S C 1.329 175.913 174.600 -0.028 0.000 1.259 58 S CA 0.416 58.592 58.200 -0.039 0.000 1.061 58 S CB 0.722 63.877 63.200 -0.074 0.000 0.910 58 S HN 0.649 nan 8.310 nan 0.000 0.491 59 E N 4.166 124.372 120.200 0.009 0.000 2.106 59 E HA -0.112 4.258 4.350 0.033 0.000 0.192 59 E C 1.683 178.316 176.600 0.055 0.000 0.984 59 E CA 1.317 57.731 56.400 0.023 0.000 0.806 59 E CB -0.679 29.039 29.700 0.030 0.000 0.750 59 E HN 0.820 nan 8.360 nan 0.000 0.458 60 E N 0.293 120.551 120.200 0.097 0.000 2.085 60 E HA -0.110 4.260 4.350 0.033 0.000 0.194 60 E C 2.314 179.043 176.600 0.214 0.000 0.994 60 E CA 1.252 57.779 56.400 0.212 0.000 0.801 60 E CB -0.587 29.319 29.700 0.343 0.000 0.743 60 E HN 0.424 nan 8.360 nan 0.000 0.453 61 V N 1.334 121.217 119.914 -0.050 0.000 2.295 61 V HA -0.271 3.869 4.120 0.033 0.000 0.246 61 V C 2.536 178.595 176.094 -0.058 0.000 1.049 61 V CA 2.088 64.216 62.300 -0.287 0.000 1.024 61 V CB -0.422 31.131 31.823 -0.450 0.000 0.648 61 V HN 0.239 nan 8.190 nan 0.000 0.447 62 K N 0.170 120.546 120.400 -0.040 0.000 2.026 62 K HA -0.197 4.143 4.320 0.033 0.000 0.208 62 K C 2.428 179.047 176.600 0.033 0.000 1.048 62 K CA 1.776 58.054 56.287 -0.016 0.000 0.929 62 K CB -0.105 32.383 32.500 -0.020 0.000 0.713 62 K HN 0.296 nan 8.250 nan 0.000 0.439 63 K N -0.917 119.529 120.400 0.075 0.000 2.097 63 K HA -0.142 4.198 4.320 0.033 0.000 0.205 63 K C 2.052 178.728 176.600 0.127 0.000 1.050 63 K CA 1.722 58.064 56.287 0.091 0.000 0.938 63 K CB -0.736 31.832 32.500 0.113 0.000 0.718 63 K HN 0.548 nan 8.250 nan 0.000 0.442 64 H N 0.076 119.228 119.070 0.136 0.000 2.389 64 H HA 0.015 4.590 4.556 0.031 0.000 0.299 64 H C 2.180 177.582 175.328 0.123 0.000 1.081 64 H CA 1.923 58.083 56.048 0.188 0.000 1.345 64 H CB -0.592 29.394 29.762 0.373 0.000 1.393 64 H HN 0.312 nan 8.280 nan 0.000 0.520 65 G N -0.963 107.856 108.800 0.032 0.000 2.440 65 G HA2 -0.281 3.699 3.960 0.033 0.000 0.218 65 G HA3 -0.281 3.699 3.960 0.033 0.000 0.218 65 G C 1.745 176.612 174.900 -0.055 0.000 1.154 65 G CA 1.286 46.359 45.100 -0.044 0.000 0.767 65 G HN 0.468 nan 8.290 nan 0.000 0.552 66 T N 0.750 115.290 114.554 -0.023 0.000 2.746 66 T HA -0.114 4.256 4.350 0.033 0.000 0.267 66 T C 2.592 177.284 174.700 -0.014 0.000 1.039 66 T CA 1.728 63.825 62.100 -0.005 0.000 1.142 66 T CB -0.509 68.365 68.868 0.011 0.000 0.866 66 T HN 0.272 nan 8.240 nan 0.000 0.444 67 T N 1.757 116.284 114.554 -0.045 0.000 2.759 67 T HA -0.089 4.281 4.350 0.033 0.000 0.269 67 T C 2.124 176.781 174.700 -0.071 0.000 1.042 67 T CA 0.887 62.957 62.100 -0.051 0.000 1.140 67 T CB -0.468 68.364 68.868 -0.060 0.000 0.864 67 T HN 0.141 nan 8.240 nan 0.000 0.455 68 V N 1.428 121.254 119.914 -0.147 0.000 2.261 68 V HA -0.102 4.038 4.120 0.033 0.000 0.246 68 V C 2.447 178.532 176.094 -0.016 0.000 1.047 68 V CA 1.531 63.777 62.300 -0.090 0.000 1.015 68 V CB -0.554 31.207 31.823 -0.103 0.000 0.642 68 V HN 0.462 nan 8.190 nan 0.000 0.446 69 L N -0.669 120.572 121.223 0.031 0.000 2.156 69 L HA -0.116 4.244 4.340 0.033 0.000 0.208 69 L C 2.577 179.553 176.870 0.175 0.000 1.095 69 L CA 1.510 56.439 54.840 0.148 0.000 0.770 69 L CB -1.012 41.167 42.059 0.200 0.000 0.914 69 L HN 0.350 nan 8.230 nan 0.000 0.439 70 T N 0.253 114.862 114.554 0.092 0.000 2.746 70 T HA -0.157 4.213 4.350 0.033 0.000 0.267 70 T C 2.053 176.775 174.700 0.036 0.000 1.039 70 T CA 1.433 63.586 62.100 0.087 0.000 1.142 70 T CB -0.106 68.791 68.868 0.048 0.000 0.866 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 1.122 123.943 122.820 0.001 0.000 1.902 71 A HA -0.002 4.338 4.320 0.033 0.000 0.217 71 A C 2.223 179.738 177.584 -0.114 0.000 1.181 71 A CA 1.247 53.264 52.037 -0.035 0.000 0.623 71 A CB -0.818 18.175 19.000 -0.012 0.000 0.818 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 L N 0.153 121.277 121.223 -0.165 0.000 2.046 72 L HA -0.046 4.314 4.340 0.033 0.000 0.208 72 L C 2.383 178.966 176.870 -0.478 0.000 1.077 72 L CA 2.295 56.923 54.840 -0.353 0.000 0.747 72 L CB -0.940 40.905 42.059 -0.356 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -1.125 107.446 108.800 -0.381 0.000 2.422 73 G HA2 -0.212 3.768 3.960 0.033 0.000 0.218 73 G HA3 -0.212 3.768 3.960 0.033 0.000 0.218 73 G C 1.726 176.441 174.900 -0.309 0.000 1.140 73 G CA 0.512 45.260 45.100 -0.587 0.000 0.775 73 G HN 0.356 nan 8.290 nan 0.000 0.545 74 R N -0.285 120.122 120.500 -0.154 0.000 2.092 74 R HA 0.059 4.419 4.340 0.033 0.000 0.231 74 R C 2.505 178.725 176.300 -0.133 0.000 1.119 74 R CA 0.906 56.943 56.100 -0.106 0.000 0.970 74 R CB -0.350 29.917 30.300 -0.055 0.000 0.864 74 R HN 0.389 nan 8.270 nan 0.000 0.440 75 I N 0.862 121.332 120.570 -0.166 0.000 2.202 75 I HA -0.268 3.921 4.170 0.033 0.000 0.242 75 I C 2.219 178.253 176.117 -0.139 0.000 1.091 75 I CA 1.181 62.400 61.300 -0.134 0.000 1.368 75 I CB -0.168 37.721 38.000 -0.186 0.000 1.058 75 I HN 0.105 nan 8.210 nan 0.000 0.410 76 L N 0.353 121.424 121.223 -0.255 0.000 2.083 76 L HA -0.224 4.136 4.340 0.033 0.000 0.209 76 L C 2.370 179.091 176.870 -0.249 0.000 1.083 76 L CA 1.448 56.174 54.840 -0.191 0.000 0.752 76 L CB -0.623 41.200 42.059 -0.393 0.000 0.899 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.241 120.010 120.400 -0.248 0.000 2.280 77 K HA -0.151 4.189 4.320 0.033 0.000 0.202 77 K C 1.798 178.251 176.600 -0.244 0.000 1.047 77 K CA 0.837 57.002 56.287 -0.203 0.000 0.942 77 K CB -0.032 32.394 32.500 -0.124 0.000 0.739 77 K HN 0.411 nan 8.250 nan 0.000 0.457 78 Q N 0.598 120.260 119.800 -0.230 0.000 2.403 78 Q HA 0.022 4.382 4.340 0.033 0.000 0.203 78 Q C -0.190 175.560 176.000 -0.416 0.000 0.932 78 Q CA 0.198 55.864 55.803 -0.228 0.000 0.945 78 Q CB 0.202 28.883 28.738 -0.094 0.000 1.045 78 Q HN 0.209 nan 8.270 nan 0.000 0.511 79 K N -0.104 119.822 120.400 -0.790 0.000 1.779 79 K HA -0.272 4.068 4.320 0.033 0.000 0.128 79 K C 0.742 176.825 176.600 -0.863 0.000 1.288 79 K CA 1.503 56.804 56.287 -1.644 0.000 0.398 79 K CB -1.150 30.334 32.500 -1.693 0.000 0.609 79 K HN 0.160 nan 8.250 nan 0.000 0.874 80 N N 1.693 120.102 118.700 -0.485 0.000 2.409 80 N HA -0.040 4.720 4.740 0.033 0.000 0.179 80 N C -0.082 175.203 175.510 -0.375 0.000 1.032 80 N CA 0.927 53.867 53.050 -0.182 0.000 0.898 80 N CB -0.382 38.117 38.487 0.019 0.000 0.971 80 N HN 0.313 nan 8.380 nan 0.000 0.441 81 N N 0.550 119.064 118.700 -0.311 0.000 2.955 81 N HA 0.083 4.843 4.740 0.033 0.000 0.242 81 N C -0.052 175.374 175.510 -0.140 0.000 1.123 81 N CA -0.210 52.708 53.050 -0.220 0.000 0.949 81 N CB 0.170 38.573 38.487 -0.139 0.000 1.214 81 N HN 0.421 nan 8.380 nan 0.000 0.504 82 H N -0.715 118.333 119.070 -0.036 0.000 2.512 82 H HA 0.326 4.902 4.556 0.033 0.000 0.276 82 H C 1.260 176.592 175.328 0.006 0.000 1.126 82 H CA -0.079 55.952 56.048 -0.029 0.000 1.060 82 H CB 0.105 29.857 29.762 -0.017 0.000 1.646 82 H HN 0.396 nan 8.280 nan 0.000 0.571 83 E N 1.550 121.882 120.200 0.221 0.000 2.068 83 E HA -0.358 4.012 4.350 0.033 0.000 0.207 83 E C 2.297 178.968 176.600 0.118 0.000 1.032 83 E CA 2.687 59.184 56.400 0.162 0.000 0.839 83 E CB -1.267 28.486 29.700 0.087 0.000 0.758 83 E HN 0.766 nan 8.360 nan 0.000 0.457 84 Q N 0.195 120.044 119.800 0.083 0.000 2.124 84 Q HA -0.148 4.212 4.340 0.033 0.000 0.202 84 Q C 2.143 178.182 176.000 0.064 0.000 0.977 84 Q CA 1.765 57.607 55.803 0.064 0.000 0.850 84 Q CB -0.292 28.470 28.738 0.040 0.000 0.901 84 Q HN 0.712 nan 8.270 nan 0.000 0.429 85 E N -0.203 120.034 120.200 0.062 0.000 2.170 85 E HA 0.090 4.460 4.350 0.033 0.000 0.191 85 E C 2.087 178.716 176.600 0.047 0.000 0.981 85 E CA 0.381 56.807 56.400 0.043 0.000 0.830 85 E CB 0.085 29.796 29.700 0.018 0.000 0.775 85 E HN 0.617 nan 8.360 nan 0.000 0.470 86 L N 1.254 122.508 121.223 0.051 0.000 2.072 86 L HA -0.201 4.159 4.340 0.033 0.000 0.205 86 L C 2.801 179.723 176.870 0.088 0.000 1.079 86 L CA 1.729 56.593 54.840 0.039 0.000 0.752 86 L CB -0.434 41.614 42.059 -0.017 0.000 0.906 86 L HN 0.055 nan 8.230 nan 0.000 0.436 87 K N 0.757 121.228 120.400 0.119 0.000 2.052 87 K HA -0.235 4.105 4.320 0.033 0.000 0.215 87 K C -0.131 176.571 176.600 0.171 0.000 1.053 87 K CA 2.325 58.720 56.287 0.180 0.000 0.934 87 K CB -2.645 29.964 32.500 0.182 0.000 0.717 87 K HN 0.396 nan 8.250 nan 0.000 0.450 88 P HA -0.000 nan 4.420 nan 0.000 0.223 88 P C 1.324 178.668 177.300 0.074 0.000 1.151 88 P CA 0.376 63.515 63.100 0.065 0.000 0.787 88 P CB 0.077 31.812 31.700 0.058 0.000 0.788 89 L N -0.431 120.857 121.223 0.109 0.000 2.095 89 L HA 0.042 4.402 4.340 0.033 0.000 0.204 89 L C 2.322 179.314 176.870 0.203 0.000 1.080 89 L CA 1.542 56.470 54.840 0.147 0.000 0.759 89 L CB -1.301 40.800 42.059 0.071 0.000 0.914 89 L HN -0.131 nan 8.230 nan 0.000 0.439 90 A N -0.986 121.939 122.820 0.175 0.000 1.902 90 A HA -0.258 4.082 4.320 0.033 0.000 0.217 90 A C 2.291 179.965 177.584 0.149 0.000 1.181 90 A CA 1.823 54.052 52.037 0.320 0.000 0.623 90 A CB -0.660 18.553 19.000 0.355 0.000 0.818 90 A HN 0.551 nan 8.150 nan 0.000 0.443 91 E N 0.320 120.407 120.200 -0.189 0.000 2.051 91 E HA -0.190 4.180 4.350 0.033 0.000 0.192 91 E C 2.246 178.537 176.600 -0.515 0.000 0.991 91 E CA 1.741 57.601 56.400 -0.900 0.000 0.799 91 E CB -0.103 29.171 29.700 -0.710 0.000 0.748 91 E HN 0.752 nan 8.360 nan 0.000 0.449 92 S N -0.654 114.920 115.700 -0.211 0.000 2.406 92 S HA -0.138 4.352 4.470 0.033 0.000 0.228 92 S C 1.696 176.052 174.600 -0.408 0.000 1.020 92 S CA 1.076 59.096 58.200 -0.299 0.000 0.965 92 S CB -0.463 62.672 63.200 -0.108 0.000 0.798 92 S HN 0.357 nan 8.310 nan 0.000 0.488 93 H N 1.735 120.747 119.070 -0.097 0.000 2.462 93 H HA 0.407 4.983 4.556 0.033 0.000 0.292 93 H C 2.354 177.400 175.328 -0.469 0.000 1.049 93 H CA 1.072 57.116 56.048 -0.007 0.000 1.334 93 H CB -0.415 29.518 29.762 0.285 0.000 1.404 93 H HN 0.584 nan 8.280 nan 0.000 0.544 94 A N -0.115 122.389 122.820 -0.526 0.000 1.861 94 A HA -0.099 4.241 4.320 0.033 0.000 0.212 94 A C 2.419 179.462 177.584 -0.901 0.000 1.199 94 A CA 1.711 53.101 52.037 -1.078 0.000 0.613 94 A CB -0.730 17.992 19.000 -0.464 0.000 0.846 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -3.776 110.424 114.554 -0.590 0.000 3.031 95 T HA 0.042 4.412 4.350 0.033 0.000 0.254 95 T C 1.771 176.203 174.700 -0.447 0.000 1.060 95 T CA 1.373 63.205 62.100 -0.447 0.000 1.135 95 T CB 0.123 68.785 68.868 -0.343 0.000 0.896 95 T HN 0.201 nan 8.240 nan 0.000 0.472 96 K N 0.078 120.131 120.400 -0.577 0.000 2.225 96 K HA 0.194 4.534 4.320 0.033 0.000 0.204 96 K C 2.342 178.613 176.600 -0.549 0.000 1.047 96 K CA 0.782 56.716 56.287 -0.588 0.000 0.970 96 K CB -0.599 31.436 32.500 -0.774 0.000 0.939 96 K HN 0.654 nan 8.250 nan 0.000 0.472 97 H N 0.525 119.354 119.070 -0.401 0.000 2.482 97 H HA 0.174 4.750 4.556 0.034 0.000 0.286 97 H C 0.306 175.411 175.328 -0.371 0.000 1.017 97 H CA 0.646 56.456 56.048 -0.397 0.000 1.322 97 H CB 0.114 29.568 29.762 -0.513 0.000 1.426 97 H HN 0.044 nan 8.280 nan 0.000 0.546 98 K N 0.147 120.269 120.400 -0.463 0.000 3.372 98 K HA -0.143 4.197 4.320 0.033 0.000 0.272 98 K C -0.447 175.997 176.600 -0.260 0.000 1.037 98 K CA 0.444 56.348 56.287 -0.638 0.000 0.777 98 K CB -2.857 29.445 32.500 -0.329 0.000 1.347 98 K HN 0.264 nan 8.250 nan 0.000 0.460 99 I N 2.135 122.626 120.570 -0.133 0.000 2.312 99 I HA 0.298 4.488 4.170 0.033 0.000 0.290 99 I C -1.382 174.954 176.117 0.364 0.000 1.008 99 I CA -2.366 59.046 61.300 0.185 0.000 1.226 99 I CB 1.287 39.492 38.000 0.342 0.000 1.371 99 I HN 0.103 nan 8.210 nan 0.000 0.468 100 P HA 0.013 nan 4.420 nan 0.000 0.269 100 P C 1.095 178.463 177.300 0.114 0.000 1.217 100 P CA -0.144 62.999 63.100 0.071 0.000 0.783 100 P CB 0.932 32.467 31.700 -0.275 0.000 0.898 101 V N 1.367 121.344 119.914 0.105 0.000 2.407 101 V HA -0.241 3.899 4.120 0.033 0.000 0.248 101 V C 2.830 178.885 176.094 -0.064 0.000 1.055 101 V CA 2.440 64.755 62.300 0.024 0.000 1.049 101 V CB -1.180 30.622 31.823 -0.035 0.000 0.662 101 V HN 0.612 nan 8.190 nan 0.000 0.455 102 K N -0.983 119.323 120.400 -0.157 0.000 2.103 102 K HA -0.203 4.137 4.320 0.033 0.000 0.207 102 K C 2.074 178.404 176.600 -0.450 0.000 1.048 102 K CA 1.661 57.753 56.287 -0.325 0.000 0.930 102 K CB -0.636 31.668 32.500 -0.326 0.000 0.716 102 K HN 0.668 nan 8.250 nan 0.000 0.444 103 Y N 0.723 120.833 120.300 -0.317 0.000 2.293 103 Y HA 0.124 4.694 4.550 0.034 0.000 0.291 103 Y C 2.108 178.025 175.900 0.028 0.000 1.137 103 Y CA 0.571 58.609 58.100 -0.104 0.000 1.202 103 Y CB -0.676 37.880 38.460 0.161 0.000 0.990 103 Y HN 0.089 nan 8.280 nan 0.000 0.537 104 L N 0.089 121.430 121.223 0.197 0.000 2.093 104 L HA -0.188 4.172 4.340 0.033 0.000 0.208 104 L C 2.413 179.366 176.870 0.138 0.000 1.085 104 L CA 1.842 56.792 54.840 0.183 0.000 0.755 104 L CB -0.564 41.543 42.059 0.080 0.000 0.904 104 L HN 0.276 nan 8.230 nan 0.000 0.435 105 E N -0.134 120.084 120.200 0.029 0.000 2.152 105 E HA -0.204 4.166 4.350 0.033 0.000 0.192 105 E C 2.121 178.814 176.600 0.155 0.000 0.983 105 E CA 0.886 57.320 56.400 0.056 0.000 0.818 105 E CB -0.271 29.427 29.700 -0.003 0.000 0.758 105 E HN 0.255 nan 8.360 nan 0.000 0.467 106 F N 1.721 121.694 119.950 0.038 0.000 2.069 106 F HA -0.091 4.459 4.527 0.038 0.000 0.298 106 F C 2.426 178.239 175.800 0.022 0.000 1.113 106 F CA 0.588 58.528 58.000 -0.100 0.000 1.214 106 F CB -0.827 37.969 39.000 -0.339 0.000 0.978 106 F HN 0.056 nan 8.300 nan 0.000 0.474 107 I N -0.939 119.798 120.570 0.277 0.000 2.286 107 I HA -0.341 3.848 4.170 0.033 0.000 0.248 107 I C 2.238 178.462 176.117 0.179 0.000 1.115 107 I CA 1.095 62.523 61.300 0.213 0.000 1.392 107 I CB -0.192 37.942 38.000 0.224 0.000 1.065 107 I HN 0.153 nan 8.210 nan 0.000 0.418 108 C N 0.861 120.274 119.300 0.188 0.000 2.413 108 C HA -0.181 4.299 4.460 0.033 0.000 0.276 108 C C 3.095 178.179 174.990 0.157 0.000 1.236 108 C CA 1.401 60.517 59.018 0.163 0.000 1.735 108 C CB -1.366 26.477 27.740 0.173 0.000 2.031 108 C HN 0.710 nan 8.230 nan 0.000 0.474 109 E N 0.683 120.988 120.200 0.175 0.000 2.106 109 E HA -0.122 4.248 4.350 0.033 0.000 0.192 109 E C 1.624 178.318 176.600 0.156 0.000 0.984 109 E CA 1.357 57.858 56.400 0.169 0.000 0.806 109 E CB -0.987 28.826 29.700 0.189 0.000 0.750 109 E HN 0.738 nan 8.360 nan 0.000 0.458 110 I N 0.538 121.201 120.570 0.155 0.000 2.315 110 I HA -0.077 4.113 4.170 0.033 0.000 0.248 110 I C 2.656 178.837 176.117 0.106 0.000 1.117 110 I CA 1.296 62.669 61.300 0.121 0.000 1.404 110 I CB -0.283 37.781 38.000 0.107 0.000 1.071 110 I HN 0.175 nan 8.210 nan 0.000 0.419 111 I N -0.602 120.037 120.570 0.116 0.000 2.179 111 I HA -0.277 3.913 4.170 0.033 0.000 0.242 111 I C 2.452 178.642 176.117 0.123 0.000 1.088 111 I CA 1.148 62.517 61.300 0.115 0.000 1.357 111 I CB -0.319 37.753 38.000 0.120 0.000 1.051 111 I HN -0.008 nan 8.210 nan 0.000 0.409 112 V N 1.161 121.170 119.914 0.159 0.000 2.295 112 V HA -0.330 3.810 4.120 0.033 0.000 0.246 112 V C 2.999 179.235 176.094 0.237 0.000 1.049 112 V CA 2.526 64.966 62.300 0.234 0.000 1.024 112 V CB -1.190 30.792 31.823 0.264 0.000 0.648 112 V HN 0.536 nan 8.190 nan 0.000 0.447 113 K N -0.235 120.268 120.400 0.172 0.000 2.009 113 K HA -0.218 4.122 4.320 0.033 0.000 0.210 113 K C 2.195 178.856 176.600 0.102 0.000 1.049 113 K CA 2.098 58.468 56.287 0.138 0.000 0.929 113 K CB -1.368 31.190 32.500 0.097 0.000 0.714 113 K HN 0.350 nan 8.250 nan 0.000 0.440 114 V N 1.260 121.217 119.914 0.071 0.000 2.287 114 V HA -0.260 3.880 4.120 0.033 0.000 0.248 114 V C 2.521 178.643 176.094 0.046 0.000 1.053 114 V CA 2.120 64.436 62.300 0.026 0.000 1.027 114 V CB -0.476 31.355 31.823 0.013 0.000 0.646 114 V HN 0.554 nan 8.190 nan 0.000 0.447 115 I N 0.231 120.836 120.570 0.058 0.000 2.315 115 I HA -0.189 4.001 4.170 0.033 0.000 0.248 115 I C 2.648 178.803 176.117 0.063 0.000 1.117 115 I CA 1.289 62.608 61.300 0.031 0.000 1.404 115 I CB -0.574 37.207 38.000 -0.365 0.000 1.071 115 I HN 0.288 nan 8.210 nan 0.000 0.419 116 A N 0.334 123.249 122.820 0.159 0.000 1.902 116 A HA -0.244 4.096 4.320 0.033 0.000 0.217 116 A C 2.272 179.971 177.584 0.191 0.000 1.181 116 A CA 1.733 54.013 52.037 0.406 0.000 0.623 116 A CB -0.567 18.703 19.000 0.450 0.000 0.818 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 E N -0.297 119.959 120.200 0.094 0.000 2.077 117 E HA -0.159 4.211 4.350 0.033 0.000 0.193 117 E C 1.779 178.339 176.600 -0.067 0.000 0.989 117 E CA 1.267 57.676 56.400 0.015 0.000 0.800 117 E CB -0.046 29.639 29.700 -0.025 0.000 0.746 117 E HN 0.580 nan 8.360 nan 0.000 0.452 118 K N -0.551 119.766 120.400 -0.138 0.000 2.418 118 K HA -0.005 4.335 4.320 0.033 0.000 0.195 118 K C 0.225 176.380 176.600 -0.742 0.000 1.035 118 K CA 0.502 56.553 56.287 -0.393 0.000 1.003 118 K CB 0.287 32.496 32.500 -0.484 0.000 0.793 118 K HN 0.208 nan 8.250 nan 0.000 0.494 119 H N -0.046 119.043 119.070 0.032 0.000 2.624 119 H HA 0.129 4.703 4.556 0.030 0.000 0.233 119 H C -2.061 173.331 175.328 0.105 0.000 1.376 119 H CA -1.497 54.583 56.048 0.053 0.000 1.137 119 H CB 0.782 30.560 29.762 0.027 0.000 1.867 119 H HN 0.032 nan 8.280 nan 0.000 0.547 120 P HA -0.166 nan 4.420 nan 0.000 0.218 120 P C 1.472 178.844 177.300 0.119 0.000 1.146 120 P CA 1.342 64.511 63.100 0.115 0.000 0.813 120 P CB 0.291 32.023 31.700 0.053 0.000 0.778 121 S N -2.545 113.225 115.700 0.116 0.000 2.517 121 S HA 0.082 4.572 4.470 0.033 0.000 0.214 121 S C 1.274 175.948 174.600 0.122 0.000 0.991 121 S CA 0.001 58.261 58.200 0.101 0.000 0.906 121 S CB -0.334 62.907 63.200 0.069 0.000 0.789 121 S HN 0.000 nan 8.310 nan 0.000 0.513 122 D N 0.050 120.557 120.400 0.178 0.000 2.441 122 D HA 0.238 4.898 4.640 0.033 0.000 0.210 122 D C -0.797 175.664 176.300 0.268 0.000 1.102 122 D CA -0.004 54.106 54.000 0.183 0.000 0.840 122 D CB 0.245 41.145 40.800 0.167 0.000 0.990 122 D HN 0.410 nan 8.370 nan 0.000 0.505 123 F N 2.344 122.350 119.950 0.094 0.000 2.344 123 F HA 0.478 5.018 4.527 0.022 0.000 0.344 123 F C 0.767 176.599 175.800 0.053 0.000 1.140 123 F CA -0.977 57.070 58.000 0.079 0.000 1.256 123 F CB 0.268 39.332 39.000 0.108 0.000 1.573 123 F HN -0.242 nan 8.300 nan 0.000 0.547 124 G N 1.368 110.143 108.800 -0.041 0.000 2.525 124 G HA2 0.408 4.388 3.960 0.033 0.000 0.287 124 G HA3 0.408 4.388 3.960 0.033 0.000 0.287 124 G C 0.952 175.697 174.900 -0.258 0.000 1.350 124 G CA -0.116 44.909 45.100 -0.126 0.000 1.039 124 G HN 0.627 nan 8.290 nan 0.000 0.513 125 A N -0.597 122.112 122.820 -0.185 0.000 1.908 125 A HA -0.097 4.243 4.320 0.033 0.000 0.218 125 A C 1.961 179.395 177.584 -0.249 0.000 1.181 125 A CA 2.304 54.218 52.037 -0.204 0.000 0.627 125 A CB -0.508 18.416 19.000 -0.126 0.000 0.818 125 A HN 0.554 nan 8.150 nan 0.000 0.445 126 D N -0.146 120.102 120.400 -0.253 0.000 2.117 126 D HA -0.074 4.586 4.640 0.033 0.000 0.198 126 D C 2.272 178.287 176.300 -0.474 0.000 0.982 126 D CA 1.580 55.355 54.000 -0.376 0.000 0.828 126 D CB -0.380 40.120 40.800 -0.500 0.000 0.967 126 D HN 0.408 nan 8.370 nan 0.000 0.464 127 S N 0.975 116.437 115.700 -0.397 0.000 2.368 127 S HA -0.148 4.342 4.470 0.033 0.000 0.224 127 S C 1.992 176.398 174.600 -0.323 0.000 1.029 127 S CA 0.860 58.922 58.200 -0.230 0.000 0.988 127 S CB -0.177 63.045 63.200 0.038 0.000 0.838 127 S HN 0.351 nan 8.310 nan 0.000 0.462 128 Q N 0.945 120.318 119.800 -0.712 0.000 2.119 128 Q HA -0.022 4.338 4.340 0.033 0.000 0.201 128 Q C 2.554 178.417 176.000 -0.229 0.000 0.972 128 Q CA 1.276 56.685 55.803 -0.657 0.000 0.847 128 Q CB -0.415 27.919 28.738 -0.675 0.000 0.903 128 Q HN 0.591 nan 8.270 nan 0.000 0.433 129 A N 1.492 124.179 122.820 -0.222 0.000 1.883 129 A HA -0.182 4.158 4.320 0.033 0.000 0.217 129 A C 2.347 179.857 177.584 -0.123 0.000 1.186 129 A CA 1.795 53.744 52.037 -0.147 0.000 0.624 129 A CB -0.824 18.082 19.000 -0.156 0.000 0.822 129 A HN 0.405 nan 8.150 nan 0.000 0.444 130 A N -1.190 121.541 122.820 -0.148 0.000 1.902 130 A HA -0.092 4.248 4.320 0.033 0.000 0.217 130 A C 2.195 179.723 177.584 -0.094 0.000 1.181 130 A CA 2.259 54.213 52.037 -0.137 0.000 0.623 130 A CB -0.483 18.448 19.000 -0.114 0.000 0.818 130 A HN 0.578 nan 8.150 nan 0.000 0.443 131 M N -0.009 119.605 119.600 0.023 0.000 2.132 131 M HA -0.074 4.426 4.480 0.033 0.000 0.263 131 M C 1.809 178.146 176.300 0.061 0.000 1.065 131 M CA 1.782 57.145 55.300 0.105 0.000 1.122 131 M CB -0.410 32.385 32.600 0.325 0.000 1.365 131 M HN 0.345 nan 8.290 nan 0.000 0.411 132 K N -0.313 120.115 120.400 0.047 0.000 2.063 132 K HA -0.175 4.165 4.320 0.033 0.000 0.208 132 K C 2.131 178.736 176.600 0.009 0.000 1.048 132 K CA 1.473 57.784 56.287 0.040 0.000 0.928 132 K CB -0.229 32.284 32.500 0.020 0.000 0.713 132 K HN 0.385 nan 8.250 nan 0.000 0.442 133 K N 0.253 120.628 120.400 -0.043 0.000 2.097 133 K HA -0.101 4.239 4.320 0.033 0.000 0.206 133 K C 2.150 178.708 176.600 -0.071 0.000 1.049 133 K CA 1.105 57.352 56.287 -0.067 0.000 0.933 133 K CB -0.069 32.353 32.500 -0.129 0.000 0.717 133 K HN 0.124 nan 8.250 nan 0.000 0.442 134 A N 1.227 123.973 122.820 -0.123 0.000 1.930 134 A HA -0.111 4.229 4.320 0.033 0.000 0.217 134 A C 2.054 179.697 177.584 0.098 0.000 1.175 134 A CA 1.145 53.133 52.037 -0.081 0.000 0.627 134 A CB -0.465 18.460 19.000 -0.125 0.000 0.815 134 A HN 0.169 nan 8.150 nan 0.000 0.443 135 L N -0.976 120.296 121.223 0.083 0.000 2.156 135 L HA -0.116 4.244 4.340 0.033 0.000 0.208 135 L C 2.570 179.560 176.870 0.200 0.000 1.095 135 L CA 1.397 56.329 54.840 0.152 0.000 0.770 135 L CB -0.383 41.745 42.059 0.115 0.000 0.914 135 L HN 0.559 nan 8.230 nan 0.000 0.439 136 E N 0.652 120.922 120.200 0.116 0.000 2.106 136 E HA -0.251 4.119 4.350 0.033 0.000 0.192 136 E C 2.224 178.877 176.600 0.088 0.000 0.984 136 E CA 0.926 57.376 56.400 0.082 0.000 0.806 136 E CB 0.085 29.810 29.700 0.042 0.000 0.750 136 E HN 0.334 nan 8.360 nan 0.000 0.458 137 L N 0.466 121.765 121.223 0.127 0.000 2.056 137 L HA -0.110 4.250 4.340 0.033 0.000 0.207 137 L C 2.155 179.158 176.870 0.223 0.000 1.078 137 L CA 1.577 56.522 54.840 0.173 0.000 0.749 137 L CB -0.607 41.593 42.059 0.234 0.000 0.901 137 L HN 0.224 nan 8.230 nan 0.000 0.433 138 F N 0.209 120.206 119.950 0.079 0.000 2.134 138 F HA -0.164 4.381 4.527 0.030 0.000 0.299 138 F C 2.516 178.269 175.800 -0.079 0.000 1.097 138 F CA 1.604 59.571 58.000 -0.056 0.000 1.264 138 F CB -0.333 38.615 39.000 -0.087 0.000 1.001 138 F HN -0.034 nan 8.300 nan 0.000 0.479 139 R N 0.322 120.687 120.500 -0.226 0.000 2.073 139 R HA -0.156 4.204 4.340 0.033 0.000 0.234 139 R C 2.063 178.180 176.300 -0.305 0.000 1.134 139 R CA 1.538 57.420 56.100 -0.363 0.000 0.952 139 R CB -0.503 29.741 30.300 -0.093 0.000 0.850 139 R HN 0.322 nan 8.270 nan 0.000 0.433 140 N N 0.839 119.450 118.700 -0.149 0.000 2.069 140 N HA -0.163 4.597 4.740 0.033 0.000 0.191 140 N C 1.217 176.653 175.510 -0.122 0.000 1.031 140 N CA 1.492 54.479 53.050 -0.105 0.000 0.852 140 N CB -0.426 38.044 38.487 -0.028 0.000 1.018 140 N HN 0.195 nan 8.380 nan 0.000 0.423 141 D N 0.246 120.586 120.400 -0.100 0.000 2.183 141 D HA -0.040 4.620 4.640 0.033 0.000 0.203 141 D C 2.008 178.199 176.300 -0.182 0.000 0.969 141 D CA 0.481 54.444 54.000 -0.062 0.000 0.842 141 D CB -0.095 40.776 40.800 0.118 0.000 0.957 141 D HN 0.173 nan 8.370 nan 0.000 0.484 142 M N 0.651 120.009 119.600 -0.403 0.000 2.086 142 M HA -0.080 4.420 4.480 0.033 0.000 0.261 142 M C 2.327 178.259 176.300 -0.613 0.000 1.067 142 M CA 0.906 55.871 55.300 -0.559 0.000 1.116 142 M CB -0.941 31.123 32.600 -0.893 0.000 1.348 142 M HN -0.022 nan 8.290 nan 0.000 0.407 143 A N -0.250 122.259 122.820 -0.518 0.000 1.940 143 A HA -0.157 4.183 4.320 0.033 0.000 0.219 143 A C 2.442 179.977 177.584 -0.083 0.000 1.176 143 A CA 2.320 54.170 52.037 -0.311 0.000 0.631 143 A CB -0.814 18.067 19.000 -0.199 0.000 0.814 143 A HN 0.521 nan 8.150 nan 0.000 0.446 144 S N -0.613 115.042 115.700 -0.076 0.000 2.368 144 S HA -0.116 4.373 4.470 0.033 0.000 0.224 144 S C 2.122 176.732 174.600 0.018 0.000 1.029 144 S CA 1.427 59.616 58.200 -0.019 0.000 0.988 144 S CB -0.187 62.999 63.200 -0.023 0.000 0.838 144 S HN 0.568 nan 8.310 nan 0.000 0.462 145 K N 0.202 120.620 120.400 0.030 0.000 2.097 145 K HA -0.005 4.335 4.320 0.033 0.000 0.206 145 K C 1.899 178.657 176.600 0.263 0.000 1.049 145 K CA 0.828 57.176 56.287 0.101 0.000 0.933 145 K CB -0.781 31.826 32.500 0.179 0.000 0.717 145 K HN 0.505 nan 8.250 nan 0.000 0.442 146 Y N 1.395 121.805 120.300 0.183 0.000 2.165 146 Y HA -0.219 4.350 4.550 0.033 0.000 0.286 146 Y C 2.837 178.865 175.900 0.213 0.000 1.155 146 Y CA 1.483 59.785 58.100 0.337 0.000 1.164 146 Y CB -1.102 37.533 38.460 0.292 0.000 0.978 146 Y HN 0.349 nan 8.280 nan 0.000 0.513 147 K N 0.740 121.276 120.400 0.226 0.000 2.152 147 K HA -0.189 4.151 4.320 0.033 0.000 0.206 147 K C 1.765 178.354 176.600 -0.018 0.000 1.048 147 K CA 1.831 58.167 56.287 0.082 0.000 0.933 147 K CB -0.907 31.614 32.500 0.035 0.000 0.721 147 K HN 0.602 nan 8.250 nan 0.000 0.447 148 E N -1.295 118.807 120.200 -0.164 0.000 2.472 148 E HA -0.007 4.363 4.350 0.033 0.000 0.200 148 E C 0.388 176.696 176.600 -0.485 0.000 1.046 148 E CA 0.629 56.806 56.400 -0.372 0.000 0.871 148 E CB -0.120 29.231 29.700 -0.582 0.000 0.806 148 E HN 0.732 nan 8.360 nan 0.000 0.533 149 F N -0.897 119.099 119.950 0.076 0.000 2.661 149 F HA 0.325 4.872 4.527 0.032 0.000 0.306 149 F C 1.416 177.247 175.800 0.052 0.000 1.094 149 F CA 0.144 58.173 58.000 0.048 0.000 1.254 149 F CB 1.101 40.117 39.000 0.026 0.000 1.040 149 F HN -0.025 nan 8.300 nan 0.000 0.562 150 G N 0.602 109.502 108.800 0.166 0.000 2.157 150 G HA2 -0.314 3.666 3.960 0.033 0.000 0.248 150 G HA3 -0.314 3.666 3.960 0.033 0.000 0.248 150 G C -0.070 174.929 174.900 0.165 0.000 0.979 150 G CA -0.136 45.040 45.100 0.126 0.000 0.650 150 G HN 0.292 nan 8.290 nan 0.000 0.529 151 F N 0.893 120.854 119.950 0.017 0.000 2.469 151 F HA 0.700 5.245 4.527 0.031 0.000 0.332 151 F C 0.973 176.765 175.800 -0.013 0.000 1.103 151 F CA 0.558 58.526 58.000 -0.054 0.000 0.979 151 F CB 1.463 40.348 39.000 -0.191 0.000 1.137 151 F HN 0.160 nan 8.300 nan 0.000 0.463 152 Q N 4.198 123.586 119.800 -0.686 0.000 2.096 152 Q HA 0.459 4.819 4.340 0.033 0.000 0.197 152 Q C 1.260 176.932 176.000 -0.547 0.000 0.964 152 Q CA 1.062 56.568 55.803 -0.495 0.000 0.838 152 Q CB -1.240 nan 28.738 nan 0.000 0.906 152 Q HN 1.938 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.113 108.800 -1.146 0.000 5.446 153 G HA2 0.000 3.980 3.960 0.033 0.000 0.244 153 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 153 G CA 0.000 44.871 45.100 -0.381 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925