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 3mac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLLSGIVQQ QNNLLRAIEA QQHLLQLTVW GIKQLQARIL AXXXXXXTTW DATA SEQUENCE MEWDREINNY TSLIHSLIEE SQNQQEKNEQ ELLEGXXXGQ LLSGIVQQQN DATA SEQUENCE NLLRAIEAQQ HLLQLTVWGI KQLQARIXXX XXXXXXTWME WDREINNYTS DATA SEQUENCE LIHSLIEESQ NQQEKNEQEL LEXXXXGQLL SGIVQQQNNL LRAIEAQQHL DATA SEQUENCE LQLTVWGIKQ LQARIL 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 0.987 120.787 119.800 0.000 0.000 2.432 2 Q HA 0.044 4.387 4.340 0.005 0.000 0.205 2 Q C 1.410 177.411 176.000 0.001 0.000 0.945 2 Q CA 0.648 56.451 55.803 0.000 0.000 0.924 2 Q CB 0.359 29.097 28.738 0.000 0.000 1.016 2 Q HN 0.458 nan 8.270 nan 0.000 0.503 3 L N 0.503 121.726 121.223 0.001 0.000 1.994 3 L HA -0.190 4.152 4.340 0.005 0.000 0.208 3 L C 1.857 178.727 176.870 0.001 0.000 1.071 3 L CA 1.684 56.524 54.840 0.001 0.000 0.745 3 L CB -0.176 41.883 42.059 0.001 0.000 0.892 3 L HN 0.184 nan 8.230 nan 0.000 0.431 4 L N -0.931 120.293 121.223 0.001 0.000 2.072 4 L HA -0.140 4.203 4.340 0.005 0.000 0.205 4 L C 2.741 179.611 176.870 0.001 0.000 1.079 4 L CA 1.217 56.057 54.840 0.001 0.000 0.752 4 L CB -0.988 41.071 42.059 0.000 0.000 0.906 4 L HN 0.464 nan 8.230 nan 0.000 0.436 5 S N 0.456 116.156 115.700 0.000 0.000 2.365 5 S HA -0.192 4.281 4.470 0.005 0.000 0.225 5 S C 2.116 176.716 174.600 0.000 0.000 1.039 5 S CA 1.275 59.475 58.200 0.000 0.000 1.033 5 S CB -1.457 61.743 63.200 -0.000 0.000 0.887 5 S HN 0.450 nan 8.310 nan 0.000 0.447 6 G N 1.397 110.198 108.800 0.001 0.000 2.448 6 G HA2 -0.035 3.928 3.960 0.005 0.000 0.219 6 G HA3 -0.035 3.928 3.960 0.005 0.000 0.219 6 G C 1.396 176.297 174.900 0.002 0.000 1.127 6 G CA 0.907 46.008 45.100 0.001 0.000 0.766 6 G HN 0.586 nan 8.290 nan 0.000 0.552 7 I N 0.083 120.654 120.570 0.002 0.000 2.333 7 I HA -0.082 4.091 4.170 0.005 0.000 0.246 7 I C 2.673 178.791 176.117 0.002 0.000 1.106 7 I CA 0.241 61.542 61.300 0.002 0.000 1.411 7 I CB -0.072 37.929 38.000 0.002 0.000 1.082 7 I HN 0.006 nan 8.210 nan 0.000 0.420 8 V N 0.602 120.517 119.914 0.001 0.000 2.343 8 V HA -0.323 3.800 4.120 0.005 0.000 0.247 8 V C 2.463 178.557 176.094 0.001 0.000 1.051 8 V CA 1.948 64.249 62.300 0.001 0.000 1.036 8 V CB -0.667 31.157 31.823 0.000 0.000 0.654 8 V HN 0.506 nan 8.190 nan 0.000 0.451 9 Q N -0.384 119.417 119.800 0.001 0.000 2.084 9 Q HA -0.290 4.053 4.340 0.005 0.000 0.202 9 Q C 2.383 178.384 176.000 0.001 0.000 0.978 9 Q CA 2.133 57.936 55.803 0.000 0.000 0.844 9 Q CB -0.117 28.621 28.738 0.000 0.000 0.898 9 Q HN 0.725 nan 8.270 nan 0.000 0.426 10 Q N -0.310 119.492 119.800 0.002 0.000 2.172 10 Q HA -0.175 4.168 4.340 0.005 0.000 0.200 10 Q C 1.912 177.914 176.000 0.004 0.000 0.964 10 Q CA 1.060 56.865 55.803 0.003 0.000 0.855 10 Q CB 0.147 28.887 28.738 0.005 0.000 0.918 10 Q HN 0.498 nan 8.270 nan 0.000 0.444 11 Q N 0.148 119.950 119.800 0.004 0.000 2.170 11 Q HA -0.162 4.181 4.340 0.005 0.000 0.203 11 Q C 1.923 177.925 176.000 0.004 0.000 0.976 11 Q CA 1.237 57.042 55.803 0.005 0.000 0.858 11 Q CB -0.160 28.581 28.738 0.004 0.000 0.907 11 Q HN 0.453 nan 8.270 nan 0.000 0.433 12 N N 0.874 119.576 118.700 0.002 0.000 2.106 12 N HA -0.191 4.552 4.740 0.005 0.000 0.188 12 N C 1.592 177.103 175.510 0.000 0.000 1.029 12 N CA 1.151 54.201 53.050 0.000 0.000 0.848 12 N CB 0.003 38.489 38.487 -0.001 0.000 1.007 12 N HN 0.142 nan 8.380 nan 0.000 0.423 13 N N 1.132 119.832 118.700 0.001 0.000 2.061 13 N HA -0.096 4.647 4.740 0.005 0.000 0.193 13 N C 1.990 177.502 175.510 0.003 0.000 1.030 13 N CA 1.001 54.051 53.050 0.001 0.000 0.856 13 N CB -0.428 38.060 38.487 0.001 0.000 1.023 13 N HN 0.280 nan 8.380 nan 0.000 0.424 14 L N -0.263 120.964 121.223 0.006 0.000 2.046 14 L HA -0.148 4.195 4.340 0.005 0.000 0.208 14 L C 2.252 179.129 176.870 0.012 0.000 1.077 14 L CA 0.677 55.523 54.840 0.010 0.000 0.747 14 L CB -0.540 41.526 42.059 0.012 0.000 0.896 14 L HN 0.245 nan 8.230 nan 0.000 0.432 15 L N 0.010 121.239 121.223 0.010 0.000 2.083 15 L HA -0.172 4.170 4.340 0.005 0.000 0.209 15 L C 2.673 179.548 176.870 0.009 0.000 1.083 15 L CA 1.597 56.444 54.840 0.011 0.000 0.752 15 L CB -0.486 41.578 42.059 0.008 0.000 0.899 15 L HN 0.046 nan 8.230 nan 0.000 0.433 16 R N -0.606 119.896 120.500 0.004 0.000 2.105 16 R HA -0.128 4.215 4.340 0.005 0.000 0.239 16 R C 2.271 178.572 176.300 0.003 0.000 1.135 16 R CA 1.382 57.481 56.100 -0.001 0.000 0.967 16 R CB -0.531 29.765 30.300 -0.006 0.000 0.861 16 R HN 0.574 nan 8.270 nan 0.000 0.442 17 A N 0.705 123.529 122.820 0.006 0.000 1.898 17 A HA -0.115 4.208 4.320 0.005 0.000 0.216 17 A C 2.083 179.680 177.584 0.020 0.000 1.181 17 A CA 1.108 53.151 52.037 0.009 0.000 0.620 17 A CB -0.388 18.617 19.000 0.008 0.000 0.819 17 A HN 0.211 nan 8.150 nan 0.000 0.442 18 I N -0.448 120.137 120.570 0.025 0.000 2.286 18 I HA -0.248 3.924 4.170 0.005 0.000 0.248 18 I C 2.439 178.583 176.117 0.046 0.000 1.115 18 I CA 1.460 62.783 61.300 0.038 0.000 1.392 18 I CB -0.383 37.640 38.000 0.038 0.000 1.065 18 I HN 0.433 nan 8.210 nan 0.000 0.418 19 E N 0.917 121.137 120.200 0.034 0.000 2.077 19 E HA -0.200 4.152 4.350 0.005 0.000 0.193 19 E C 2.349 178.981 176.600 0.053 0.000 0.989 19 E CA 1.309 57.731 56.400 0.036 0.000 0.800 19 E CB -0.169 29.537 29.700 0.011 0.000 0.746 19 E HN 0.510 nan 8.360 nan 0.000 0.452 20 A N 0.970 123.812 122.820 0.036 0.000 1.930 20 A HA -0.221 4.102 4.320 0.005 0.000 0.217 20 A C 2.040 179.675 177.584 0.086 0.000 1.175 20 A CA 1.239 53.299 52.037 0.038 0.000 0.627 20 A CB -0.307 18.696 19.000 0.005 0.000 0.815 20 A HN 0.155 nan 8.150 nan 0.000 0.443 21 Q N -1.362 118.479 119.800 0.069 0.000 2.083 21 Q HA -0.218 4.125 4.340 0.005 0.000 0.198 21 Q C 2.344 178.401 176.000 0.096 0.000 0.969 21 Q CA 1.526 57.374 55.803 0.074 0.000 0.838 21 Q CB -0.156 28.615 28.738 0.055 0.000 0.900 21 Q HN 0.699 nan 8.270 nan 0.000 0.436 22 Q N 0.336 120.196 119.800 0.100 0.000 2.112 22 Q HA -0.257 4.086 4.340 0.005 0.000 0.206 22 Q C 1.662 177.731 176.000 0.116 0.000 0.987 22 Q CA 2.199 58.069 55.803 0.112 0.000 0.858 22 Q CB -0.416 28.395 28.738 0.122 0.000 0.905 22 Q HN 0.526 nan 8.270 nan 0.000 0.420 23 H N -0.573 118.518 119.070 0.034 0.000 2.289 23 H HA -0.120 4.439 4.556 0.005 0.000 0.296 23 H C 1.906 177.252 175.328 0.031 0.000 1.091 23 H CA 2.097 58.155 56.048 0.017 0.000 1.274 23 H CB -0.356 29.403 29.762 -0.004 0.000 1.364 23 H HN 0.335 nan 8.280 nan 0.000 0.490 24 L N -0.128 121.188 121.223 0.155 0.000 2.017 24 L HA -0.177 4.166 4.340 0.005 0.000 0.208 24 L C 2.467 179.374 176.870 0.061 0.000 1.073 24 L CA 1.330 56.231 54.840 0.102 0.000 0.745 24 L CB -0.421 41.710 42.059 0.121 0.000 0.894 24 L HN 0.436 nan 8.230 nan 0.000 0.432 25 L N -0.563 120.706 121.223 0.077 0.000 2.043 25 L HA -0.330 4.013 4.340 0.005 0.000 0.212 25 L C 2.655 179.576 176.870 0.085 0.000 1.075 25 L CA 1.480 56.373 54.840 0.090 0.000 0.752 25 L CB -0.232 41.881 42.059 0.091 0.000 0.891 25 L HN 0.384 nan 8.230 nan 0.000 0.432 26 Q N -0.396 119.424 119.800 0.033 0.000 2.030 26 Q HA -0.253 4.090 4.340 0.005 0.000 0.204 26 Q C 2.042 178.072 176.000 0.049 0.000 0.986 26 Q CA 1.860 57.674 55.803 0.018 0.000 0.843 26 Q CB -0.411 28.264 28.738 -0.105 0.000 0.904 26 Q HN 0.262 nan 8.270 nan 0.000 0.420 27 L N 0.079 121.271 121.223 -0.051 0.000 2.021 27 L HA -0.246 4.097 4.340 0.005 0.000 0.215 27 L C 2.529 179.495 176.870 0.161 0.000 1.074 27 L CA 2.559 57.412 54.840 0.022 0.000 0.760 27 L CB -1.605 40.438 42.059 -0.027 0.000 0.889 27 L HN 0.606 nan 8.230 nan 0.000 0.433 28 T N -4.591 110.054 114.554 0.153 0.000 2.777 28 T HA -0.140 4.213 4.350 0.005 0.000 0.266 28 T C 1.933 176.786 174.700 0.255 0.000 1.040 28 T CA 1.370 63.587 62.100 0.194 0.000 1.141 28 T CB -0.935 68.045 68.868 0.187 0.000 0.868 28 T HN 0.083 nan 8.240 nan 0.000 0.444 29 V N -0.108 119.967 119.914 0.268 0.000 2.295 29 V HA -0.124 3.999 4.120 0.005 0.000 0.246 29 V C 2.358 178.678 176.094 0.377 0.000 1.049 29 V CA 1.664 64.157 62.300 0.322 0.000 1.024 29 V CB -0.921 31.053 31.823 0.251 0.000 0.648 29 V HN 0.612 nan 8.190 nan 0.000 0.447 30 W N 0.747 122.115 121.300 0.114 0.000 2.335 30 W HA -0.187 4.476 4.660 0.005 0.000 0.311 30 W C 2.340 178.921 176.519 0.103 0.000 1.213 30 W CA 1.669 59.072 57.345 0.097 0.000 1.274 30 W CB -0.548 28.942 29.460 0.050 0.000 1.148 30 W HN 0.405 nan 8.180 nan 0.000 0.498 31 G N 0.373 109.344 108.800 0.285 0.000 2.422 31 G HA2 -0.267 3.696 3.960 0.005 0.000 0.218 31 G HA3 -0.267 3.696 3.960 0.005 0.000 0.218 31 G C 1.405 176.372 174.900 0.111 0.000 1.146 31 G CA 1.158 46.358 45.100 0.167 0.000 0.769 31 G HN 0.242 nan 8.290 nan 0.000 0.547 32 I N 0.315 120.990 120.570 0.175 0.000 2.202 32 I HA -0.110 4.063 4.170 0.005 0.000 0.242 32 I C 2.774 178.946 176.117 0.091 0.000 1.091 32 I CA 1.162 62.562 61.300 0.166 0.000 1.368 32 I CB -0.135 38.059 38.000 0.323 0.000 1.058 32 I HN 0.074 nan 8.210 nan 0.000 0.410 33 K N 0.423 120.913 120.400 0.150 0.000 2.103 33 K HA -0.252 4.071 4.320 0.005 0.000 0.207 33 K C 2.168 178.693 176.600 -0.126 0.000 1.048 33 K CA 1.518 57.823 56.287 0.029 0.000 0.930 33 K CB -0.220 32.251 32.500 -0.048 0.000 0.716 33 K HN 0.417 nan 8.250 nan 0.000 0.444 34 Q N 0.523 120.243 119.800 -0.133 0.000 2.050 34 Q HA -0.106 4.237 4.340 0.005 0.000 0.202 34 Q C 2.204 178.133 176.000 -0.119 0.000 0.980 34 Q CA 1.191 56.916 55.803 -0.129 0.000 0.840 34 Q CB -0.078 28.615 28.738 -0.075 0.000 0.898 34 Q HN 0.299 nan 8.270 nan 0.000 0.424 35 L N 0.406 121.567 121.223 -0.104 0.000 2.109 35 L HA -0.206 4.136 4.340 0.005 0.000 0.207 35 L C 2.595 179.329 176.870 -0.228 0.000 1.086 35 L CA 0.842 55.602 54.840 -0.133 0.000 0.760 35 L CB -0.307 41.693 42.059 -0.098 0.000 0.910 35 L HN 0.243 nan 8.230 nan 0.000 0.437 36 Q N 0.775 120.388 119.800 -0.312 0.000 2.077 36 Q HA -0.230 4.113 4.340 0.005 0.000 0.206 36 Q C 2.139 177.896 176.000 -0.406 0.000 0.989 36 Q CA 2.438 57.916 55.803 -0.542 0.000 0.853 36 Q CB -0.337 27.954 28.738 -0.745 0.000 0.907 36 Q HN 0.418 nan 8.270 nan 0.000 0.418 37 A N 0.302 122.959 122.820 -0.271 0.000 1.858 37 A HA -0.174 4.149 4.320 0.005 0.000 0.216 37 A C 2.221 179.700 177.584 -0.175 0.000 1.190 37 A CA 1.881 53.797 52.037 -0.201 0.000 0.617 37 A CB -0.704 18.205 19.000 -0.151 0.000 0.827 37 A HN 0.402 nan 8.150 nan 0.000 0.443 38 R N -0.105 120.301 120.500 -0.156 0.000 2.096 38 R HA 0.020 4.363 4.340 0.005 0.000 0.235 38 R C 1.592 177.806 176.300 -0.142 0.000 1.127 38 R CA 1.798 57.821 56.100 -0.128 0.000 0.968 38 R CB -0.553 29.685 30.300 -0.104 0.000 0.861 38 R HN 0.556 nan 8.270 nan 0.000 0.440 39 I N -0.356 120.104 120.570 -0.184 0.000 2.852 39 I HA 0.026 4.199 4.170 0.005 0.000 0.264 39 I C -0.099 175.893 176.117 -0.208 0.000 1.179 39 I CA 0.067 61.253 61.300 -0.190 0.000 1.480 39 I CB 0.189 38.061 38.000 -0.213 0.000 1.111 39 I HN 0.031 nan 8.210 nan 0.000 0.441 40 L N 0.721 121.790 121.223 -0.256 0.000 3.664 40 L HA -0.234 4.109 4.340 0.005 0.000 0.560 40 L C 0.072 176.770 176.870 -0.286 0.000 1.285 40 L CA 0.606 55.290 54.840 -0.260 0.000 0.864 40 L CB -2.111 39.847 42.059 -0.168 0.000 1.512 40 L HN 0.287 nan 8.230 nan 0.000 0.853 49 T N -1.453 113.217 114.554 0.194 0.000 3.007 49 T HA 0.008 4.360 4.350 0.005 0.000 0.270 49 T C 1.297 176.092 174.700 0.160 0.000 1.107 49 T CA 0.920 63.108 62.100 0.147 0.000 1.118 49 T CB -0.751 68.210 68.868 0.156 0.000 0.889 49 T HN 0.583 nan 8.240 nan 0.000 0.506 50 W N 0.920 122.326 121.300 0.177 0.000 2.737 50 W HA 0.433 5.096 4.660 0.005 0.000 0.262 50 W C 2.395 179.072 176.519 0.264 0.000 1.282 50 W CA -0.235 57.239 57.345 0.215 0.000 1.386 50 W CB -0.181 29.327 29.460 0.079 0.000 1.099 50 W HN 0.183 nan 8.180 nan 0.000 0.621 51 M N -0.311 119.505 119.600 0.360 0.000 2.175 51 M HA -0.173 4.310 4.480 0.005 0.000 0.264 51 M C 1.634 178.052 176.300 0.197 0.000 1.063 51 M CA 1.642 57.091 55.300 0.249 0.000 1.119 51 M CB -0.573 32.124 32.600 0.162 0.000 1.377 51 M HN -0.000 nan 8.290 nan 0.000 0.415 52 E N -0.680 119.612 120.200 0.153 0.000 2.158 52 E HA -0.190 4.163 4.350 0.005 0.000 0.191 52 E C 1.728 178.362 176.600 0.057 0.000 0.982 52 E CA 0.961 57.405 56.400 0.072 0.000 0.823 52 E CB -0.167 29.545 29.700 0.020 0.000 0.766 52 E HN 0.634 nan 8.360 nan 0.000 0.468 53 W N 2.656 123.875 121.300 -0.136 0.000 2.358 53 W HA -0.210 4.453 4.660 0.004 0.000 0.303 53 W C 1.724 178.220 176.519 -0.038 0.000 1.208 53 W CA 1.931 59.160 57.345 -0.194 0.000 1.274 53 W CB -0.114 29.179 29.460 -0.278 0.000 1.138 53 W HN -0.017 nan 8.180 nan 0.000 0.515 54 D N -0.320 120.253 120.400 0.290 0.000 2.178 54 D HA -0.223 4.420 4.640 0.005 0.000 0.201 54 D C 2.220 178.491 176.300 -0.049 0.000 0.980 54 D CA 1.497 55.556 54.000 0.098 0.000 0.842 54 D CB -0.201 40.785 40.800 0.310 0.000 0.948 54 D HN 0.168 nan 8.370 nan 0.000 0.472 55 R N 0.145 120.642 120.500 -0.005 0.000 2.073 55 R HA -0.040 4.302 4.340 0.005 0.000 0.229 55 R C 1.994 178.265 176.300 -0.048 0.000 1.120 55 R CA 1.019 57.110 56.100 -0.014 0.000 0.967 55 R CB 0.034 30.344 30.300 0.017 0.000 0.862 55 R HN 0.086 nan 8.270 nan 0.000 0.436 56 E N 0.598 120.738 120.200 -0.099 0.000 2.072 56 E HA -0.169 4.184 4.350 0.005 0.000 0.191 56 E C 2.014 178.539 176.600 -0.126 0.000 0.985 56 E CA 0.901 57.256 56.400 -0.074 0.000 0.801 56 E CB -0.008 29.582 29.700 -0.183 0.000 0.750 56 E HN 0.353 nan 8.360 nan 0.000 0.452 57 I N 2.161 122.508 120.570 -0.371 0.000 2.099 57 I HA -0.294 3.879 4.170 0.005 0.000 0.239 57 I C 1.917 177.942 176.117 -0.152 0.000 1.066 57 I CA 1.287 62.359 61.300 -0.380 0.000 1.324 57 I CB -1.257 36.364 38.000 -0.631 0.000 1.037 57 I HN 0.091 nan 8.210 nan 0.000 0.401 58 N N 1.407 120.037 118.700 -0.117 0.000 2.120 58 N HA -0.164 4.579 4.740 0.005 0.000 0.188 58 N C 1.522 177.002 175.510 -0.051 0.000 1.024 58 N CA 1.159 54.174 53.050 -0.057 0.000 0.852 58 N CB -0.612 37.860 38.487 -0.025 0.000 1.003 58 N HN 0.386 nan 8.380 nan 0.000 0.424 59 N N 0.220 118.907 118.700 -0.021 0.000 2.084 59 N HA -0.115 4.628 4.740 0.005 0.000 0.190 59 N C 1.616 177.062 175.510 -0.108 0.000 1.030 59 N CA 0.922 53.944 53.050 -0.047 0.000 0.849 59 N CB -0.599 37.878 38.487 -0.016 0.000 1.012 59 N HN 0.410 nan 8.380 nan 0.000 0.423 60 Y N 0.815 121.066 120.300 -0.082 0.000 2.439 60 Y HA -0.019 4.534 4.550 0.004 0.000 0.292 60 Y C 2.369 178.208 175.900 -0.102 0.000 1.130 60 Y CA 0.894 58.959 58.100 -0.058 0.000 1.254 60 Y CB -0.073 38.380 38.460 -0.012 0.000 1.000 60 Y HN 0.045 nan 8.280 nan 0.000 0.554 61 T N -1.241 113.282 114.554 -0.051 0.000 2.812 61 T HA -0.146 4.207 4.350 0.005 0.000 0.264 61 T C 2.128 176.557 174.700 -0.452 0.000 1.042 61 T CA 1.482 63.445 62.100 -0.228 0.000 1.140 61 T CB -0.306 68.440 68.868 -0.205 0.000 0.870 61 T HN 0.247 nan 8.240 nan 0.000 0.445 62 S N 1.856 117.385 115.700 -0.286 0.000 2.359 62 S HA -0.128 4.345 4.470 0.005 0.000 0.223 62 S C 1.987 176.512 174.600 -0.125 0.000 1.039 62 S CA 1.227 59.309 58.200 -0.195 0.000 1.042 62 S CB -0.696 62.440 63.200 -0.107 0.000 0.915 62 S HN 0.339 nan 8.310 nan 0.000 0.439 63 L N 1.951 123.089 121.223 -0.141 0.000 2.013 63 L HA -0.108 4.235 4.340 0.005 0.000 0.212 63 L C 1.961 178.809 176.870 -0.036 0.000 1.073 63 L CA 1.691 56.461 54.840 -0.117 0.000 0.753 63 L CB -0.636 41.285 42.059 -0.229 0.000 0.890 63 L HN 0.310 nan 8.230 nan 0.000 0.432 64 I N -0.956 119.604 120.570 -0.017 0.000 2.208 64 I HA -0.352 3.821 4.170 0.005 0.000 0.245 64 I C 2.392 178.602 176.117 0.155 0.000 1.097 64 I CA 1.715 63.056 61.300 0.067 0.000 1.363 64 I CB -0.722 37.333 38.000 0.092 0.000 1.051 64 I HN 0.410 nan 8.210 nan 0.000 0.413 65 H N -0.335 118.741 119.070 0.010 0.000 2.352 65 H HA -0.160 4.398 4.556 0.004 0.000 0.299 65 H C 2.630 177.957 175.328 -0.001 0.000 1.097 65 H CA 1.223 57.274 56.048 0.006 0.000 1.311 65 H CB -0.029 29.735 29.762 0.004 0.000 1.377 65 H HN 0.245 nan 8.280 nan 0.000 0.504 66 S N 0.528 116.297 115.700 0.116 0.000 2.359 66 S HA -0.142 4.331 4.470 0.005 0.000 0.224 66 S C 2.263 176.885 174.600 0.037 0.000 1.035 66 S CA 0.949 59.179 58.200 0.050 0.000 1.018 66 S CB -0.226 62.982 63.200 0.013 0.000 0.876 66 S HN 0.229 nan 8.310 nan 0.000 0.448 67 L N 0.735 121.981 121.223 0.038 0.000 2.017 67 L HA -0.117 4.226 4.340 0.005 0.000 0.208 67 L C 2.228 179.118 176.870 0.033 0.000 1.073 67 L CA 1.182 56.040 54.840 0.030 0.000 0.745 67 L CB -0.566 41.512 42.059 0.031 0.000 0.894 67 L HN 0.306 nan 8.230 nan 0.000 0.432 68 I N -0.331 120.268 120.570 0.049 0.000 2.208 68 I HA -0.325 3.848 4.170 0.005 0.000 0.245 68 I C 2.669 178.797 176.117 0.018 0.000 1.097 68 I CA 1.446 62.767 61.300 0.035 0.000 1.363 68 I CB -0.257 37.767 38.000 0.040 0.000 1.051 68 I HN 0.347 nan 8.210 nan 0.000 0.413 69 E N 0.777 120.989 120.200 0.019 0.000 2.031 69 E HA -0.311 4.042 4.350 0.005 0.000 0.193 69 E C 2.076 178.680 176.600 0.007 0.000 0.994 69 E CA 1.593 57.997 56.400 0.008 0.000 0.800 69 E CB 0.008 29.715 29.700 0.011 0.000 0.752 69 E HN 0.283 nan 8.360 nan 0.000 0.447 70 E N 0.426 120.632 120.200 0.010 0.000 2.118 70 E HA -0.159 4.193 4.350 0.005 0.000 0.195 70 E C 1.977 178.580 176.600 0.005 0.000 0.992 70 E CA 1.793 58.197 56.400 0.006 0.000 0.804 70 E CB -0.242 29.461 29.700 0.005 0.000 0.741 70 E HN 0.125 nan 8.360 nan 0.000 0.458 71 S N 0.171 115.876 115.700 0.008 0.000 2.383 71 S HA -0.176 4.297 4.470 0.005 0.000 0.227 71 S C 1.892 176.494 174.600 0.004 0.000 1.026 71 S CA 1.183 59.388 58.200 0.007 0.000 0.981 71 S CB -0.260 62.947 63.200 0.011 0.000 0.818 71 S HN 0.361 nan 8.310 nan 0.000 0.472 72 Q N 1.137 120.939 119.800 0.002 0.000 2.084 72 Q HA -0.073 4.270 4.340 0.005 0.000 0.202 72 Q C 1.842 177.841 176.000 -0.002 0.000 0.978 72 Q CA 1.161 56.963 55.803 -0.001 0.000 0.844 72 Q CB -0.199 28.536 28.738 -0.005 0.000 0.898 72 Q HN 0.432 nan 8.270 nan 0.000 0.426 73 N N 0.387 119.086 118.700 -0.001 0.000 2.120 73 N HA -0.185 4.558 4.740 0.005 0.000 0.188 73 N C 1.698 177.207 175.510 -0.001 0.000 1.024 73 N CA 1.193 54.242 53.050 -0.002 0.000 0.852 73 N CB -0.205 38.281 38.487 -0.001 0.000 1.003 73 N HN 0.183 nan 8.380 nan 0.000 0.424 74 Q N 0.862 120.662 119.800 -0.000 0.000 2.123 74 Q HA -0.072 4.271 4.340 0.005 0.000 0.199 74 Q C 1.917 177.917 176.000 -0.000 0.000 0.966 74 Q CA 1.228 57.031 55.803 0.000 0.000 0.845 74 Q CB -0.233 28.506 28.738 0.001 0.000 0.907 74 Q HN 0.176 nan 8.270 nan 0.000 0.439 75 Q N 0.711 120.512 119.800 0.000 0.000 2.061 75 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 75 Q C 1.665 177.664 176.000 -0.001 0.000 0.984 75 Q CA 2.326 58.129 55.803 -0.000 0.000 0.846 75 Q CB -0.147 28.590 28.738 -0.001 0.000 0.902 75 Q HN 0.586 nan 8.270 nan 0.000 0.421 76 E N -0.134 120.065 120.200 -0.002 0.000 2.038 76 E HA -0.224 4.129 4.350 0.005 0.000 0.195 76 E C 2.063 178.662 176.600 -0.002 0.000 1.000 76 E CA 1.482 57.881 56.400 -0.003 0.000 0.803 76 E CB -0.121 29.577 29.700 -0.003 0.000 0.750 76 E HN 0.292 nan 8.360 nan 0.000 0.448 77 K N 0.607 121.006 120.400 -0.002 0.000 2.032 77 K HA -0.141 4.182 4.320 0.005 0.000 0.209 77 K C 1.993 178.593 176.600 -0.001 0.000 1.048 77 K CA 1.407 57.693 56.287 -0.002 0.000 0.927 77 K CB -0.097 32.402 32.500 -0.002 0.000 0.712 77 K HN 0.013 nan 8.250 nan 0.000 0.441 78 N N 1.179 119.879 118.700 -0.001 0.000 2.069 78 N HA -0.180 4.563 4.740 0.005 0.000 0.191 78 N C 1.554 177.063 175.510 -0.001 0.000 1.031 78 N CA 1.402 54.452 53.050 -0.001 0.000 0.852 78 N CB -0.202 38.285 38.487 -0.000 0.000 1.018 78 N HN 0.312 nan 8.380 nan 0.000 0.423 79 E N 0.509 120.708 120.200 -0.001 0.000 2.110 79 E HA -0.143 4.210 4.350 0.005 0.000 0.193 79 E C 1.939 178.538 176.600 -0.002 0.000 0.988 79 E CA 0.680 57.079 56.400 -0.002 0.000 0.804 79 E CB -0.021 29.678 29.700 -0.002 0.000 0.745 79 E HN 0.351 nan 8.360 nan 0.000 0.458 80 Q N 0.477 120.276 119.800 -0.002 0.000 2.096 80 Q HA -0.200 4.142 4.340 0.005 0.000 0.204 80 Q C 1.990 177.989 176.000 -0.002 0.000 0.982 80 Q CA 1.084 56.886 55.803 -0.002 0.000 0.850 80 Q CB 0.032 28.768 28.738 -0.002 0.000 0.901 80 Q HN 0.338 nan 8.270 nan 0.000 0.422 81 E N 0.306 120.505 120.200 -0.001 0.000 2.150 81 E HA -0.111 4.242 4.350 0.005 0.000 0.193 81 E C 2.165 178.764 176.600 -0.001 0.000 0.985 81 E CA 0.509 56.908 56.400 -0.001 0.000 0.814 81 E CB -0.037 29.663 29.700 -0.001 0.000 0.752 81 E HN 0.371 nan 8.360 nan 0.000 0.466 82 L N 0.069 121.291 121.223 -0.001 0.000 2.044 82 L HA -0.164 4.178 4.340 0.005 0.000 0.205 82 L C 2.306 179.175 176.870 -0.001 0.000 1.075 82 L CA 0.471 55.310 54.840 -0.001 0.000 0.747 82 L CB -0.274 41.785 42.059 -0.001 0.000 0.903 82 L HN 0.127 nan 8.230 nan 0.000 0.435 83 L N -0.116 121.106 121.223 -0.001 0.000 2.131 83 L HA -0.207 4.136 4.340 0.005 0.000 0.210 83 L C 2.446 179.315 176.870 -0.001 0.000 1.092 83 L CA 1.523 56.362 54.840 -0.002 0.000 0.759 83 L CB -0.853 41.205 42.059 -0.002 0.000 0.903 83 L HN 0.299 nan 8.230 nan 0.000 0.435 84 E N -0.855 119.345 120.200 -0.001 0.000 2.265 84 E HA -0.001 4.352 4.350 0.005 0.000 0.196 84 E C 0.772 177.372 176.600 -0.001 0.000 0.996 84 E CA 0.682 57.081 56.400 -0.001 0.000 0.832 84 E CB 0.169 29.869 29.700 -0.001 0.000 0.756 84 E HN 0.452 nan 8.360 nan 0.000 0.491 90 Q N -0.179 119.621 119.800 -0.001 0.000 2.297 90 Q HA 0.242 4.585 4.340 0.005 0.000 0.204 90 Q C 2.477 178.477 176.000 -0.001 0.000 0.962 90 Q CA 0.546 56.349 55.803 -0.001 0.000 0.879 90 Q CB 0.025 28.762 28.738 -0.001 0.000 0.947 90 Q HN 0.426 nan 8.270 nan 0.000 0.462 91 L N -0.074 121.148 121.223 -0.001 0.000 1.988 91 L HA -0.210 4.133 4.340 0.005 0.000 0.207 91 L C 1.956 178.825 176.870 -0.000 0.000 1.071 91 L CA 0.888 55.727 54.840 -0.001 0.000 0.744 91 L CB -0.231 41.828 42.059 -0.001 0.000 0.893 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 L N -0.181 121.042 121.223 -0.000 0.000 1.997 92 L HA -0.300 4.043 4.340 0.005 0.000 0.216 92 L C 2.925 179.795 176.870 -0.001 0.000 1.074 92 L CA 2.107 56.947 54.840 -0.000 0.000 0.763 92 L CB -1.246 40.812 42.059 -0.001 0.000 0.890 92 L HN 0.323 nan 8.230 nan 0.000 0.434 93 S N -0.736 114.964 115.700 -0.001 0.000 2.359 93 S HA -0.199 4.274 4.470 0.005 0.000 0.223 93 S C 2.097 176.697 174.600 -0.001 0.000 1.039 93 S CA 1.647 59.846 58.200 -0.001 0.000 1.042 93 S CB -0.785 62.414 63.200 -0.001 0.000 0.915 93 S HN 0.553 nan 8.310 nan 0.000 0.439 94 G N 0.961 109.760 108.800 -0.001 0.000 2.432 94 G HA2 -0.092 3.871 3.960 0.005 0.000 0.219 94 G HA3 -0.092 3.871 3.960 0.005 0.000 0.219 94 G C 1.452 176.352 174.900 0.000 0.000 1.135 94 G CA 0.876 45.975 45.100 -0.000 0.000 0.767 94 G HN 0.588 nan 8.290 nan 0.000 0.550 95 I N 0.243 120.813 120.570 0.000 0.000 2.315 95 I HA -0.124 4.049 4.170 0.005 0.000 0.248 95 I C 2.676 178.794 176.117 0.001 0.000 1.117 95 I CA 0.388 61.688 61.300 0.001 0.000 1.404 95 I CB -0.046 37.954 38.000 0.001 0.000 1.071 95 I HN 0.031 nan 8.210 nan 0.000 0.419 96 V N 0.257 120.171 119.914 0.000 0.000 2.379 96 V HA -0.263 3.860 4.120 0.005 0.000 0.245 96 V C 2.396 178.490 176.094 -0.000 0.000 1.044 96 V CA 1.681 63.980 62.300 0.000 0.000 1.036 96 V CB -0.538 31.285 31.823 -0.001 0.000 0.664 96 V HN 0.402 nan 8.190 nan 0.000 0.453 97 Q N 0.392 120.192 119.800 -0.000 0.000 2.124 97 Q HA -0.243 4.100 4.340 0.005 0.000 0.202 97 Q C 2.114 178.115 176.000 0.001 0.000 0.977 97 Q CA 1.945 57.748 55.803 -0.000 0.000 0.850 97 Q CB -0.420 28.318 28.738 -0.001 0.000 0.901 97 Q HN 0.638 nan 8.270 nan 0.000 0.429 98 Q N -0.275 119.526 119.800 0.002 0.000 2.230 98 Q HA -0.079 4.264 4.340 0.005 0.000 0.202 98 Q C 1.735 177.738 176.000 0.005 0.000 0.963 98 Q CA 1.531 57.336 55.803 0.003 0.000 0.866 98 Q CB 0.046 28.786 28.738 0.003 0.000 0.931 98 Q HN 0.568 nan 8.270 nan 0.000 0.452 99 Q N -0.598 119.204 119.800 0.004 0.000 2.123 99 Q HA -0.088 4.255 4.340 0.005 0.000 0.199 99 Q C 1.793 177.795 176.000 0.004 0.000 0.966 99 Q CA 1.238 57.043 55.803 0.004 0.000 0.845 99 Q CB -0.145 28.595 28.738 0.003 0.000 0.907 99 Q HN 0.562 nan 8.270 nan 0.000 0.439 100 N N 0.339 119.040 118.700 0.002 0.000 2.120 100 N HA -0.165 4.578 4.740 0.005 0.000 0.188 100 N C 1.523 177.035 175.510 0.004 0.000 1.024 100 N CA 0.887 53.938 53.050 0.001 0.000 0.852 100 N CB 0.186 38.672 38.487 -0.001 0.000 1.003 100 N HN 0.163 nan 8.380 nan 0.000 0.424 101 N N 0.808 119.511 118.700 0.005 0.000 2.120 101 N HA -0.122 4.621 4.740 0.005 0.000 0.188 101 N C 1.737 177.255 175.510 0.014 0.000 1.024 101 N CA 0.823 53.878 53.050 0.008 0.000 0.852 101 N CB -0.388 38.103 38.487 0.008 0.000 1.003 101 N HN 0.320 nan 8.380 nan 0.000 0.424 102 L N 0.138 121.369 121.223 0.014 0.000 2.056 102 L HA -0.094 4.248 4.340 0.005 0.000 0.207 102 L C 2.237 179.119 176.870 0.020 0.000 1.078 102 L CA 0.463 55.314 54.840 0.018 0.000 0.749 102 L CB -0.428 41.640 42.059 0.016 0.000 0.901 102 L HN 0.126 nan 8.230 nan 0.000 0.433 103 L N -0.034 121.198 121.223 0.015 0.000 2.012 103 L HA -0.185 4.158 4.340 0.005 0.000 0.210 103 L C 2.796 179.677 176.870 0.018 0.000 1.073 103 L CA 1.732 56.580 54.840 0.013 0.000 0.748 103 L CB -0.653 41.409 42.059 0.004 0.000 0.891 103 L HN 0.122 nan 8.230 nan 0.000 0.431 104 R N -0.102 120.408 120.500 0.017 0.000 2.105 104 R HA -0.096 4.247 4.340 0.005 0.000 0.239 104 R C 2.177 178.501 176.300 0.040 0.000 1.135 104 R CA 1.376 57.489 56.100 0.022 0.000 0.967 104 R CB -1.108 29.199 30.300 0.012 0.000 0.861 104 R HN 0.553 nan 8.270 nan 0.000 0.442 105 A N 1.456 124.299 122.820 0.039 0.000 1.877 105 A HA -0.114 4.209 4.320 0.005 0.000 0.216 105 A C 2.300 179.922 177.584 0.064 0.000 1.186 105 A CA 1.122 53.191 52.037 0.053 0.000 0.620 105 A CB -0.513 18.516 19.000 0.048 0.000 0.822 105 A HN 0.176 nan 8.150 nan 0.000 0.443 106 I N -0.365 120.236 120.570 0.052 0.000 2.208 106 I HA -0.300 3.872 4.170 0.005 0.000 0.245 106 I C 2.496 178.651 176.117 0.064 0.000 1.097 106 I CA 1.789 63.121 61.300 0.054 0.000 1.363 106 I CB -0.441 37.584 38.000 0.040 0.000 1.051 106 I HN 0.448 nan 8.210 nan 0.000 0.413 107 E N 0.811 121.047 120.200 0.059 0.000 2.047 107 E HA -0.178 4.175 4.350 0.005 0.000 0.191 107 E C 2.360 179.033 176.600 0.121 0.000 0.987 107 E CA 1.279 57.719 56.400 0.066 0.000 0.799 107 E CB -0.203 29.524 29.700 0.045 0.000 0.752 107 E HN 0.511 nan 8.360 nan 0.000 0.449 108 A N 1.063 123.976 122.820 0.155 0.000 1.930 108 A HA -0.224 4.099 4.320 0.005 0.000 0.217 108 A C 2.038 179.750 177.584 0.212 0.000 1.175 108 A CA 1.243 53.442 52.037 0.270 0.000 0.627 108 A CB -0.351 18.783 19.000 0.224 0.000 0.815 108 A HN 0.160 nan 8.150 nan 0.000 0.443 109 Q N -1.320 118.562 119.800 0.136 0.000 2.119 109 Q HA -0.227 4.116 4.340 0.005 0.000 0.201 109 Q C 2.287 178.342 176.000 0.091 0.000 0.972 109 Q CA 1.538 57.404 55.803 0.104 0.000 0.847 109 Q CB -0.131 28.660 28.738 0.088 0.000 0.903 109 Q HN 0.698 nan 8.270 nan 0.000 0.433 110 Q N 0.082 119.940 119.800 0.096 0.000 2.084 110 Q HA -0.205 4.138 4.340 0.005 0.000 0.202 110 Q C 1.691 177.749 176.000 0.097 0.000 0.978 110 Q CA 1.692 57.551 55.803 0.092 0.000 0.844 110 Q CB -0.264 28.528 28.738 0.090 0.000 0.898 110 Q HN 0.423 nan 8.270 nan 0.000 0.426 111 H N -0.400 118.639 119.070 -0.051 0.000 2.353 111 H HA -0.017 4.542 4.556 0.004 0.000 0.300 111 H C 1.726 176.946 175.328 -0.181 0.000 1.090 111 H CA 1.659 57.596 56.048 -0.186 0.000 1.327 111 H CB -0.224 29.268 29.762 -0.449 0.000 1.383 111 H HN 0.260 nan 8.280 nan 0.000 0.508 112 L N -0.491 120.663 121.223 -0.115 0.000 1.994 112 L HA -0.199 4.144 4.340 0.005 0.000 0.208 112 L C 2.499 179.342 176.870 -0.044 0.000 1.071 112 L CA 1.276 56.042 54.840 -0.123 0.000 0.745 112 L CB -0.521 41.533 42.059 -0.007 0.000 0.892 112 L HN 0.311 nan 8.230 nan 0.000 0.431 113 L N -0.605 120.635 121.223 0.028 0.000 1.990 113 L HA -0.325 4.018 4.340 0.005 0.000 0.213 113 L C 2.753 179.678 176.870 0.092 0.000 1.072 113 L CA 1.630 56.519 54.840 0.080 0.000 0.755 113 L CB -0.432 41.680 42.059 0.088 0.000 0.889 113 L HN 0.347 nan 8.230 nan 0.000 0.432 114 Q N -0.543 119.286 119.800 0.049 0.000 2.135 114 Q HA -0.232 4.111 4.340 0.005 0.000 0.204 114 Q C 2.316 178.371 176.000 0.090 0.000 0.981 114 Q CA 1.421 57.264 55.803 0.066 0.000 0.856 114 Q CB -0.228 28.543 28.738 0.055 0.000 0.902 114 Q HN 0.533 nan 8.270 nan 0.000 0.425 115 L N 0.323 121.524 121.223 -0.038 0.000 2.083 115 L HA -0.178 4.165 4.340 0.005 0.000 0.209 115 L C 2.791 179.963 176.870 0.504 0.000 1.083 115 L CA 1.560 56.461 54.840 0.101 0.000 0.752 115 L CB -0.918 40.967 42.059 -0.289 0.000 0.899 115 L HN 0.419 nan 8.230 nan 0.000 0.433 116 T N -3.213 111.551 114.554 0.350 0.000 2.777 116 T HA -0.117 4.236 4.350 0.005 0.000 0.266 116 T C 1.856 176.802 174.700 0.410 0.000 1.040 116 T CA 1.129 63.493 62.100 0.440 0.000 1.141 116 T CB -0.735 68.325 68.868 0.321 0.000 0.868 116 T HN 0.055 nan 8.240 nan 0.000 0.444 117 V N 0.249 120.374 119.914 0.351 0.000 2.252 117 V HA -0.163 3.960 4.120 0.005 0.000 0.249 117 V C 2.243 178.550 176.094 0.354 0.000 1.056 117 V CA 2.148 64.670 62.300 0.370 0.000 1.022 117 V CB -1.079 30.896 31.823 0.253 0.000 0.641 117 V HN 0.725 nan 8.190 nan 0.000 0.445 118 W N 1.185 122.574 121.300 0.148 0.000 2.318 118 W HA -0.189 4.473 4.660 0.004 0.000 0.313 118 W C 2.364 178.850 176.519 -0.055 0.000 1.221 118 W CA 2.332 59.705 57.345 0.047 0.000 1.266 118 W CB -0.874 28.595 29.460 0.014 0.000 1.150 118 W HN 0.267 nan 8.180 nan 0.000 0.496 119 G N 0.592 109.467 108.800 0.125 0.000 2.476 119 G HA2 -0.326 3.637 3.960 0.005 0.000 0.218 119 G HA3 -0.326 3.637 3.960 0.005 0.000 0.218 119 G C 1.496 176.352 174.900 -0.074 0.000 1.164 119 G CA 1.605 46.580 45.100 -0.208 0.000 0.768 119 G HN 0.382 nan 8.290 nan 0.000 0.560 120 I N 0.185 120.806 120.570 0.084 0.000 2.226 120 I HA -0.137 4.036 4.170 0.005 0.000 0.245 120 I C 2.834 178.908 176.117 -0.072 0.000 1.100 120 I CA 1.220 62.565 61.300 0.075 0.000 1.374 120 I CB -0.129 38.030 38.000 0.264 0.000 1.057 120 I HN 0.105 nan 8.210 nan 0.000 0.413 121 K N 0.135 120.502 120.400 -0.056 0.000 2.057 121 K HA -0.193 4.130 4.320 0.005 0.000 0.207 121 K C 2.246 178.662 176.600 -0.307 0.000 1.049 121 K CA 1.105 57.305 56.287 -0.145 0.000 0.931 121 K CB -0.050 32.398 32.500 -0.086 0.000 0.714 121 K HN 0.267 nan 8.250 nan 0.000 0.440 122 Q N 0.610 120.131 119.800 -0.465 0.000 2.084 122 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 122 Q C 2.222 178.091 176.000 -0.218 0.000 0.978 122 Q CA 1.310 56.860 55.803 -0.423 0.000 0.844 122 Q CB -0.228 28.141 28.738 -0.615 0.000 0.898 122 Q HN 0.358 nan 8.270 nan 0.000 0.426 123 L N 0.785 121.902 121.223 -0.177 0.000 2.156 123 L HA -0.196 4.146 4.340 0.005 0.000 0.208 123 L C 2.523 179.235 176.870 -0.263 0.000 1.095 123 L CA 1.280 56.008 54.840 -0.187 0.000 0.770 123 L CB -0.438 41.530 42.059 -0.152 0.000 0.914 123 L HN 0.295 nan 8.230 nan 0.000 0.439 124 Q N 0.523 120.106 119.800 -0.363 0.000 2.369 124 Q HA -0.019 4.324 4.340 0.005 0.000 0.206 124 Q C 1.460 177.211 176.000 -0.414 0.000 0.963 124 Q CA 1.127 56.604 55.803 -0.544 0.000 0.894 124 Q CB -0.116 28.012 28.738 -1.017 0.000 0.965 124 Q HN 0.312 nan 8.270 nan 0.000 0.475 125 A N 0.567 123.209 122.820 -0.297 0.000 2.579 125 A HA 0.260 4.583 4.320 0.005 0.000 0.273 125 A C 0.841 178.322 177.584 -0.172 0.000 1.363 125 A CA -0.464 51.445 52.037 -0.214 0.000 0.953 125 A CB 0.022 18.916 19.000 -0.176 0.000 1.034 125 A HN 0.217 nan 8.150 nan 0.000 0.536 126 R N -1.147 119.241 120.500 -0.187 0.000 2.612 126 R HA 0.381 4.724 4.340 0.005 0.000 0.260 126 R C -0.087 176.124 176.300 -0.148 0.000 0.943 126 R CA 0.442 56.451 56.100 -0.152 0.000 1.036 126 R CB 0.292 30.499 30.300 -0.156 0.000 1.520 126 R HN 0.517 nan 8.270 nan 0.000 0.563 138 W N 0.870 122.280 121.300 0.184 0.000 2.905 138 W HA 0.412 5.075 4.660 0.006 0.000 0.251 138 W C 2.481 179.171 176.519 0.285 0.000 1.305 138 W CA 0.256 57.756 57.345 0.258 0.000 1.465 138 W CB -0.159 29.401 29.460 0.166 0.000 1.122 138 W HN 0.506 nan 8.180 nan 0.000 0.659 139 M N 0.463 120.276 119.600 0.354 0.000 2.200 139 M HA -0.159 4.324 4.480 0.005 0.000 0.265 139 M C 2.051 178.453 176.300 0.169 0.000 1.066 139 M CA 1.894 57.336 55.300 0.236 0.000 1.127 139 M CB -0.140 32.555 32.600 0.159 0.000 1.379 139 M HN -0.013 nan 8.290 nan 0.000 0.420 140 E N -0.121 120.158 120.200 0.132 0.000 2.077 140 E HA -0.261 4.092 4.350 0.005 0.000 0.193 140 E C 1.641 178.275 176.600 0.056 0.000 0.989 140 E CA 2.148 58.579 56.400 0.052 0.000 0.800 140 E CB -0.634 29.064 29.700 -0.005 0.000 0.746 140 E HN 0.640 nan 8.360 nan 0.000 0.452 141 W N 1.603 122.846 121.300 -0.095 0.000 2.354 141 W HA -0.175 4.488 4.660 0.005 0.000 0.315 141 W C 1.719 178.266 176.519 0.047 0.000 1.206 141 W CA 2.076 59.362 57.345 -0.098 0.000 1.290 141 W CB -0.424 28.994 29.460 -0.071 0.000 1.152 141 W HN 0.094 nan 8.180 nan 0.000 0.489 142 D N -0.275 120.264 120.400 0.232 0.000 2.106 142 D HA -0.269 4.374 4.640 0.005 0.000 0.191 142 D C 2.176 178.431 176.300 -0.075 0.000 0.997 142 D CA 1.924 55.952 54.000 0.046 0.000 0.834 142 D CB -0.686 40.233 40.800 0.199 0.000 0.956 142 D HN 0.211 nan 8.370 nan 0.000 0.448 143 R N 0.804 121.291 120.500 -0.021 0.000 2.103 143 R HA -0.157 4.186 4.340 0.005 0.000 0.242 143 R C 2.024 178.266 176.300 -0.096 0.000 1.142 143 R CA 1.311 57.381 56.100 -0.049 0.000 0.960 143 R CB 0.046 30.329 30.300 -0.027 0.000 0.858 143 R HN 0.231 nan 8.270 nan 0.000 0.439 144 E N 0.344 120.476 120.200 -0.114 0.000 2.077 144 E HA -0.192 4.161 4.350 0.005 0.000 0.193 144 E C 2.129 178.695 176.600 -0.057 0.000 0.989 144 E CA 0.977 57.331 56.400 -0.076 0.000 0.800 144 E CB -0.093 29.556 29.700 -0.084 0.000 0.746 144 E HN 0.349 nan 8.360 nan 0.000 0.452 145 I N 2.276 122.685 120.570 -0.269 0.000 2.118 145 I HA -0.295 3.877 4.170 0.005 0.000 0.241 145 I C 1.999 178.050 176.117 -0.109 0.000 1.070 145 I CA 1.294 62.428 61.300 -0.276 0.000 1.327 145 I CB -1.290 36.369 38.000 -0.568 0.000 1.034 145 I HN 0.111 nan 8.210 nan 0.000 0.405 146 N N 1.347 119.979 118.700 -0.113 0.000 2.104 146 N HA -0.174 4.569 4.740 0.005 0.000 0.190 146 N C 1.517 176.978 175.510 -0.082 0.000 1.024 146 N CA 1.275 54.281 53.050 -0.074 0.000 0.853 146 N CB -0.581 37.867 38.487 -0.065 0.000 1.008 146 N HN 0.406 nan 8.380 nan 0.000 0.424 147 N N 0.491 119.113 118.700 -0.130 0.000 2.084 147 N HA -0.129 4.614 4.740 0.005 0.000 0.190 147 N C 1.754 177.100 175.510 -0.274 0.000 1.030 147 N CA 1.064 53.974 53.050 -0.234 0.000 0.849 147 N CB -0.743 37.533 38.487 -0.351 0.000 1.012 147 N HN 0.424 nan 8.380 nan 0.000 0.423 148 Y N 0.976 121.228 120.300 -0.079 0.000 2.242 148 Y HA -0.073 4.479 4.550 0.003 0.000 0.291 148 Y C 2.553 178.442 175.900 -0.018 0.000 1.137 148 Y CA 1.159 59.229 58.100 -0.050 0.000 1.181 148 Y CB -0.612 37.820 38.460 -0.046 0.000 0.989 148 Y HN 0.034 nan 8.280 nan 0.000 0.527 149 T N -0.866 113.746 114.554 0.097 0.000 2.684 149 T HA -0.205 4.148 4.350 0.005 0.000 0.267 149 T C 2.131 176.872 174.700 0.068 0.000 1.036 149 T CA 1.785 63.930 62.100 0.075 0.000 1.148 149 T CB -0.461 68.429 68.868 0.037 0.000 0.863 149 T HN 0.273 nan 8.240 nan 0.000 0.436 150 S N 1.193 116.900 115.700 0.012 0.000 2.382 150 S HA -0.041 4.432 4.470 0.005 0.000 0.228 150 S C 1.918 176.544 174.600 0.044 0.000 1.027 150 S CA 0.695 58.898 58.200 0.004 0.000 0.991 150 S CB -0.444 62.728 63.200 -0.047 0.000 0.823 150 S HN 0.271 nan 8.310 nan 0.000 0.469 151 L N 1.832 123.063 121.223 0.013 0.000 2.005 151 L HA 0.068 4.411 4.340 0.005 0.000 0.207 151 L C 1.912 178.824 176.870 0.069 0.000 1.072 151 L CA 1.587 56.437 54.840 0.017 0.000 0.744 151 L CB -0.609 41.431 42.059 -0.031 0.000 0.895 151 L HN 0.249 nan 8.230 nan 0.000 0.433 152 I N -0.810 119.821 120.570 0.102 0.000 2.226 152 I HA -0.329 3.844 4.170 0.005 0.000 0.245 152 I C 2.603 178.775 176.117 0.091 0.000 1.100 152 I CA 1.480 62.840 61.300 0.101 0.000 1.374 152 I CB -0.669 37.401 38.000 0.116 0.000 1.057 152 I HN 0.462 nan 8.210 nan 0.000 0.413 153 H N 0.203 119.290 119.070 0.027 0.000 2.352 153 H HA -0.195 4.363 4.556 0.005 0.000 0.299 153 H C 2.432 177.767 175.328 0.011 0.000 1.097 153 H CA 2.052 58.111 56.048 0.018 0.000 1.311 153 H CB 0.175 29.944 29.762 0.011 0.000 1.377 153 H HN 0.305 nan 8.280 nan 0.000 0.504 154 S N -0.263 115.513 115.700 0.126 0.000 2.387 154 S HA -0.024 4.448 4.470 0.005 0.000 0.226 154 S C 2.472 177.076 174.600 0.008 0.000 1.026 154 S CA 0.630 58.870 58.200 0.066 0.000 0.972 154 S CB -0.191 63.053 63.200 0.073 0.000 0.814 154 S HN 0.408 nan 8.310 nan 0.000 0.477 155 L N 0.782 122.013 121.223 0.014 0.000 2.109 155 L HA 0.044 4.387 4.340 0.005 0.000 0.207 155 L C 2.395 179.256 176.870 -0.015 0.000 1.086 155 L CA 1.001 55.846 54.840 0.007 0.000 0.760 155 L CB -0.466 41.609 42.059 0.027 0.000 0.910 155 L HN 0.335 nan 8.230 nan 0.000 0.437 156 I N -0.291 120.257 120.570 -0.038 0.000 2.226 156 I HA -0.297 3.875 4.170 0.005 0.000 0.245 156 I C 2.605 178.666 176.117 -0.092 0.000 1.100 156 I CA 1.378 62.638 61.300 -0.066 0.000 1.374 156 I CB -0.245 37.700 38.000 -0.092 0.000 1.057 156 I HN 0.332 nan 8.210 nan 0.000 0.413 157 E N 0.581 120.702 120.200 -0.132 0.000 2.106 157 E HA -0.281 4.072 4.350 0.005 0.000 0.192 157 E C 2.012 178.581 176.600 -0.052 0.000 0.984 157 E CA 1.208 57.542 56.400 -0.111 0.000 0.806 157 E CB 0.135 29.764 29.700 -0.118 0.000 0.750 157 E HN 0.287 nan 8.360 nan 0.000 0.458 158 E N 0.224 120.404 120.200 -0.033 0.000 2.106 158 E HA -0.100 4.252 4.350 0.005 0.000 0.192 158 E C 1.950 178.541 176.600 -0.015 0.000 0.984 158 E CA 1.394 57.784 56.400 -0.017 0.000 0.806 158 E CB -0.146 29.550 29.700 -0.007 0.000 0.750 158 E HN 0.027 nan 8.360 nan 0.000 0.458 159 S N 0.330 116.019 115.700 -0.018 0.000 2.399 159 S HA -0.171 4.302 4.470 0.005 0.000 0.231 159 S C 1.842 176.432 174.600 -0.017 0.000 1.022 159 S CA 1.178 59.370 58.200 -0.013 0.000 0.983 159 S CB -0.221 62.972 63.200 -0.010 0.000 0.803 159 S HN 0.365 nan 8.310 nan 0.000 0.480 160 Q N 0.886 120.670 119.800 -0.027 0.000 2.123 160 Q HA -0.020 4.323 4.340 0.005 0.000 0.199 160 Q C 1.735 177.724 176.000 -0.019 0.000 0.966 160 Q CA 0.944 56.732 55.803 -0.026 0.000 0.845 160 Q CB -0.177 28.538 28.738 -0.038 0.000 0.907 160 Q HN 0.449 nan 8.270 nan 0.000 0.439 161 N N 0.536 119.226 118.700 -0.018 0.000 2.188 161 N HA -0.167 4.576 4.740 0.005 0.000 0.184 161 N C 1.705 177.210 175.510 -0.009 0.000 1.018 161 N CA 1.060 54.103 53.050 -0.012 0.000 0.858 161 N CB -0.171 38.309 38.487 -0.011 0.000 0.989 161 N HN 0.160 nan 8.380 nan 0.000 0.426 162 Q N 1.096 120.891 119.800 -0.008 0.000 2.079 162 Q HA -0.093 4.250 4.340 0.005 0.000 0.200 162 Q C 1.956 177.953 176.000 -0.005 0.000 0.974 162 Q CA 1.370 57.169 55.803 -0.005 0.000 0.840 162 Q CB -0.325 28.410 28.738 -0.004 0.000 0.898 162 Q HN 0.197 nan 8.270 nan 0.000 0.430 163 Q N 0.543 120.339 119.800 -0.006 0.000 2.096 163 Q HA -0.225 4.118 4.340 0.005 0.000 0.204 163 Q C 1.827 177.823 176.000 -0.006 0.000 0.982 163 Q CA 2.255 58.055 55.803 -0.006 0.000 0.850 163 Q CB -0.261 28.473 28.738 -0.007 0.000 0.901 163 Q HN 0.607 nan 8.270 nan 0.000 0.422 164 E N -0.251 119.945 120.200 -0.007 0.000 2.031 164 E HA -0.246 4.107 4.350 0.005 0.000 0.193 164 E C 1.902 178.499 176.600 -0.005 0.000 0.994 164 E CA 1.256 57.653 56.400 -0.007 0.000 0.800 164 E CB -0.141 29.554 29.700 -0.008 0.000 0.752 164 E HN 0.277 nan 8.360 nan 0.000 0.447 165 K N 0.088 120.485 120.400 -0.005 0.000 2.020 165 K HA -0.205 4.118 4.320 0.005 0.000 0.212 165 K C 2.001 178.599 176.600 -0.003 0.000 1.050 165 K CA 1.846 58.131 56.287 -0.004 0.000 0.929 165 K CB -0.067 32.431 32.500 -0.003 0.000 0.714 165 K HN 0.107 nan 8.250 nan 0.000 0.443 166 N N 0.903 119.602 118.700 -0.003 0.000 2.120 166 N HA -0.150 4.593 4.740 0.005 0.000 0.188 166 N C 1.537 177.046 175.510 -0.002 0.000 1.024 166 N CA 1.268 54.317 53.050 -0.002 0.000 0.852 166 N CB -0.153 38.333 38.487 -0.002 0.000 1.003 166 N HN 0.326 nan 8.380 nan 0.000 0.424 167 E N 0.648 120.846 120.200 -0.003 0.000 2.051 167 E HA -0.206 4.147 4.350 0.005 0.000 0.192 167 E C 1.945 178.543 176.600 -0.003 0.000 0.991 167 E CA 0.875 57.273 56.400 -0.003 0.000 0.799 167 E CB -0.074 29.624 29.700 -0.004 0.000 0.748 167 E HN 0.392 nan 8.360 nan 0.000 0.449 168 Q N 0.835 120.633 119.800 -0.003 0.000 2.077 168 Q HA -0.270 4.073 4.340 0.005 0.000 0.206 168 Q C 1.813 177.812 176.000 -0.002 0.000 0.989 168 Q CA 1.848 57.649 55.803 -0.003 0.000 0.853 168 Q CB 0.053 28.789 28.738 -0.003 0.000 0.907 168 Q HN 0.278 nan 8.270 nan 0.000 0.418 169 E N -0.078 120.121 120.200 -0.002 0.000 2.110 169 E HA -0.191 4.162 4.350 0.005 0.000 0.193 169 E C 1.942 178.541 176.600 -0.002 0.000 0.988 169 E CA 0.947 57.346 56.400 -0.002 0.000 0.804 169 E CB -0.082 29.617 29.700 -0.002 0.000 0.745 169 E HN 0.283 nan 8.360 nan 0.000 0.458 170 L N 0.733 121.955 121.223 -0.002 0.000 2.141 170 L HA -0.127 4.216 4.340 0.005 0.000 0.209 170 L C 1.827 178.696 176.870 -0.002 0.000 1.094 170 L CA 1.345 56.184 54.840 -0.002 0.000 0.763 170 L CB -0.073 41.984 42.059 -0.002 0.000 0.908 170 L HN 0.090 nan 8.230 nan 0.000 0.437 171 L N -0.973 120.249 121.223 -0.002 0.000 2.044 171 L HA -0.078 4.265 4.340 0.005 0.000 0.205 171 L C 1.382 178.251 176.870 -0.002 0.000 1.075 171 L CA 0.721 55.560 54.840 -0.002 0.000 0.747 171 L CB -0.603 41.455 42.059 -0.002 0.000 0.903 171 L HN 0.216 nan 8.230 nan 0.000 0.435 178 Q N -0.595 119.205 119.800 -0.000 0.000 2.124 178 Q HA -0.013 4.330 4.340 0.005 0.000 0.202 178 Q C 2.540 178.540 176.000 -0.000 0.000 0.977 178 Q CA 0.913 56.716 55.803 -0.000 0.000 0.850 178 Q CB -0.050 28.688 28.738 -0.001 0.000 0.901 178 Q HN 0.473 nan 8.270 nan 0.000 0.429 179 L N 0.655 121.878 121.223 -0.000 0.000 1.989 179 L HA -0.232 4.111 4.340 0.005 0.000 0.211 179 L C 2.392 179.262 176.870 -0.000 0.000 1.071 179 L CA 1.280 56.120 54.840 -0.000 0.000 0.749 179 L CB -0.382 41.677 42.059 -0.001 0.000 0.890 179 L HN 0.245 nan 8.230 nan 0.000 0.431 180 L N -0.924 120.299 121.223 0.000 0.000 2.012 180 L HA -0.259 4.083 4.340 0.005 0.000 0.210 180 L C 2.638 179.508 176.870 0.001 0.000 1.073 180 L CA 1.551 56.391 54.840 0.001 0.000 0.748 180 L CB -0.678 41.381 42.059 0.001 0.000 0.891 180 L HN 0.256 nan 8.230 nan 0.000 0.431 181 S N 0.133 115.834 115.700 0.001 0.000 2.370 181 S HA -0.160 4.313 4.470 0.005 0.000 0.226 181 S C 1.980 176.581 174.600 0.001 0.000 1.033 181 S CA 1.411 59.612 58.200 0.001 0.000 1.011 181 S CB -0.716 62.484 63.200 0.001 0.000 0.852 181 S HN 0.629 nan 8.310 nan 0.000 0.457 182 G N 0.981 109.781 108.800 0.001 0.000 2.464 182 G HA2 0.027 3.990 3.960 0.005 0.000 0.217 182 G HA3 0.027 3.990 3.960 0.005 0.000 0.217 182 G C 1.322 176.223 174.900 0.001 0.000 1.138 182 G CA 0.145 45.245 45.100 0.000 0.000 0.793 182 G HN 0.451 nan 8.290 nan 0.000 0.539 183 I N 0.523 121.093 120.570 0.001 0.000 2.179 183 I HA -0.165 4.008 4.170 0.005 0.000 0.242 183 I C 2.745 178.864 176.117 0.002 0.000 1.088 183 I CA 0.668 61.969 61.300 0.001 0.000 1.357 183 I CB -0.219 37.781 38.000 0.001 0.000 1.051 183 I HN 0.015 nan 8.210 nan 0.000 0.409 184 V N 0.284 120.200 119.914 0.002 0.000 2.343 184 V HA -0.294 3.828 4.120 0.005 0.000 0.247 184 V C 2.413 178.510 176.094 0.004 0.000 1.051 184 V CA 1.802 64.104 62.300 0.003 0.000 1.036 184 V CB -0.669 31.156 31.823 0.003 0.000 0.654 184 V HN 0.418 nan 8.190 nan 0.000 0.451 185 Q N 0.169 119.971 119.800 0.003 0.000 2.170 185 Q HA -0.231 4.112 4.340 0.005 0.000 0.203 185 Q C 2.111 178.114 176.000 0.004 0.000 0.976 185 Q CA 1.854 57.659 55.803 0.004 0.000 0.858 185 Q CB -0.410 28.329 28.738 0.003 0.000 0.907 185 Q HN 0.700 nan 8.270 nan 0.000 0.433 186 Q N -0.933 118.869 119.800 0.004 0.000 2.230 186 Q HA -0.088 4.255 4.340 0.005 0.000 0.202 186 Q C 1.774 177.777 176.000 0.006 0.000 0.963 186 Q CA 1.152 56.957 55.803 0.004 0.000 0.866 186 Q CB 0.019 28.759 28.738 0.002 0.000 0.931 186 Q HN 0.302 nan 8.270 nan 0.000 0.452 187 Q N 0.200 120.004 119.800 0.007 0.000 2.084 187 Q HA -0.126 4.216 4.340 0.005 0.000 0.202 187 Q C 1.641 177.648 176.000 0.011 0.000 0.978 187 Q CA 1.520 57.328 55.803 0.008 0.000 0.844 187 Q CB -0.351 28.391 28.738 0.007 0.000 0.898 187 Q HN 0.494 nan 8.270 nan 0.000 0.426 188 N N 1.119 119.825 118.700 0.011 0.000 2.120 188 N HA -0.127 4.616 4.740 0.005 0.000 0.188 188 N C 1.436 176.955 175.510 0.016 0.000 1.024 188 N CA 0.949 54.007 53.050 0.013 0.000 0.852 188 N CB -0.592 37.902 38.487 0.012 0.000 1.003 188 N HN 0.236 nan 8.380 nan 0.000 0.424 189 N N 1.157 119.865 118.700 0.013 0.000 2.018 189 N HA -0.111 4.632 4.740 0.005 0.000 0.196 189 N C 1.892 177.412 175.510 0.018 0.000 1.043 189 N CA 0.839 53.898 53.050 0.013 0.000 0.856 189 N CB -0.695 37.796 38.487 0.007 0.000 1.042 189 N HN 0.263 nan 8.380 nan 0.000 0.423 190 L N 0.077 121.310 121.223 0.016 0.000 2.046 190 L HA -0.141 4.202 4.340 0.005 0.000 0.208 190 L C 2.309 179.194 176.870 0.025 0.000 1.077 190 L CA 0.668 55.520 54.840 0.019 0.000 0.747 190 L CB -0.504 41.565 42.059 0.016 0.000 0.896 190 L HN 0.143 nan 8.230 nan 0.000 0.432 191 L N -0.324 120.913 121.223 0.024 0.000 2.027 191 L HA -0.141 4.201 4.340 0.005 0.000 0.206 191 L C 2.824 179.717 176.870 0.038 0.000 1.074 191 L CA 1.611 56.468 54.840 0.027 0.000 0.745 191 L CB -0.570 41.503 42.059 0.023 0.000 0.898 191 L HN 0.090 nan 8.230 nan 0.000 0.433 192 R N 0.094 120.617 120.500 0.039 0.000 2.091 192 R HA -0.111 4.232 4.340 0.005 0.000 0.238 192 R C 2.185 178.524 176.300 0.065 0.000 1.136 192 R CA 1.434 57.566 56.100 0.053 0.000 0.959 192 R CB -1.313 29.014 30.300 0.045 0.000 0.856 192 R HN 0.555 nan 8.270 nan 0.000 0.437 193 A N 1.087 123.938 122.820 0.053 0.000 1.898 193 A HA -0.084 4.239 4.320 0.005 0.000 0.216 193 A C 2.334 179.956 177.584 0.065 0.000 1.181 193 A CA 1.013 53.086 52.037 0.059 0.000 0.620 193 A CB -0.428 18.597 19.000 0.042 0.000 0.819 193 A HN 0.176 nan 8.150 nan 0.000 0.442 194 I N -0.353 120.248 120.570 0.051 0.000 2.179 194 I HA -0.278 3.895 4.170 0.005 0.000 0.242 194 I C 2.581 178.726 176.117 0.046 0.000 1.088 194 I CA 1.877 63.203 61.300 0.044 0.000 1.357 194 I CB -0.325 37.694 38.000 0.031 0.000 1.051 194 I HN 0.606 nan 8.210 nan 0.000 0.409 195 E N 1.558 121.792 120.200 0.058 0.000 2.110 195 E HA -0.247 4.106 4.350 0.005 0.000 0.193 195 E C 2.169 178.860 176.600 0.151 0.000 0.988 195 E CA 1.399 57.841 56.400 0.071 0.000 0.804 195 E CB -0.046 29.709 29.700 0.091 0.000 0.745 195 E HN 0.482 nan 8.360 nan 0.000 0.458 196 A N 0.571 123.498 122.820 0.178 0.000 1.929 196 A HA -0.160 4.163 4.320 0.005 0.000 0.216 196 A C 2.109 179.773 177.584 0.134 0.000 1.176 196 A CA 1.320 53.502 52.037 0.242 0.000 0.628 196 A CB -0.426 18.714 19.000 0.233 0.000 0.816 196 A HN 0.339 nan 8.150 nan 0.000 0.444 197 Q N -0.955 118.897 119.800 0.087 0.000 2.084 197 Q HA -0.275 4.068 4.340 0.005 0.000 0.202 197 Q C 2.280 178.284 176.000 0.006 0.000 0.978 197 Q CA 1.855 57.689 55.803 0.051 0.000 0.844 197 Q CB -0.155 28.616 28.738 0.055 0.000 0.898 197 Q HN 0.797 nan 8.270 nan 0.000 0.426 198 Q N 0.058 119.842 119.800 -0.027 0.000 2.062 198 Q HA -0.264 4.079 4.340 0.005 0.000 0.209 198 Q C 1.381 177.279 176.000 -0.171 0.000 0.996 198 Q CA 2.340 58.081 55.803 -0.102 0.000 0.859 198 Q CB -0.406 28.237 28.738 -0.158 0.000 0.920 198 Q HN 0.569 nan 8.270 nan 0.000 0.415 199 H N -0.313 118.636 119.070 -0.202 0.000 2.319 199 H HA -0.079 4.479 4.556 0.002 0.000 0.299 199 H C 1.962 177.060 175.328 -0.382 0.000 1.092 199 H CA 1.656 57.463 56.048 -0.402 0.000 1.302 199 H CB -0.154 29.092 29.762 -0.860 0.000 1.373 199 H HN 0.198 nan 8.280 nan 0.000 0.497 200 L N 0.096 121.209 121.223 -0.184 0.000 2.042 200 L HA -0.233 4.110 4.340 0.005 0.000 0.210 200 L C 2.210 179.091 176.870 0.018 0.000 1.076 200 L CA 1.104 55.901 54.840 -0.071 0.000 0.749 200 L CB -0.339 41.726 42.059 0.011 0.000 0.893 200 L HN 0.350 nan 8.230 nan 0.000 0.432 201 L N -0.989 120.249 121.223 0.025 0.000 2.017 201 L HA -0.270 4.073 4.340 0.005 0.000 0.208 201 L C 2.823 179.751 176.870 0.097 0.000 1.073 201 L CA 1.217 56.099 54.840 0.071 0.000 0.745 201 L CB -0.400 41.690 42.059 0.051 0.000 0.894 201 L HN 0.357 nan 8.230 nan 0.000 0.432 202 Q N -0.255 119.574 119.800 0.049 0.000 2.135 202 Q HA -0.206 4.137 4.340 0.005 0.000 0.204 202 Q C 2.279 178.388 176.000 0.182 0.000 0.981 202 Q CA 1.575 57.429 55.803 0.086 0.000 0.856 202 Q CB -0.424 28.324 28.738 0.017 0.000 0.902 202 Q HN 0.536 nan 8.270 nan 0.000 0.425 203 L N 0.318 121.634 121.223 0.154 0.000 2.056 203 L HA -0.167 4.176 4.340 0.005 0.000 0.207 203 L C 2.614 179.852 176.870 0.613 0.000 1.078 203 L CA 1.734 56.758 54.840 0.306 0.000 0.749 203 L CB -0.901 41.196 42.059 0.064 0.000 0.901 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 T N -3.458 111.360 114.554 0.439 0.000 2.857 204 T HA -0.096 4.257 4.350 0.005 0.000 0.266 204 T C 1.863 176.785 174.700 0.371 0.000 1.048 204 T CA 0.952 63.345 62.100 0.488 0.000 1.139 204 T CB -0.684 68.397 68.868 0.354 0.000 0.874 204 T HN 0.046 nan 8.240 nan 0.000 0.455 205 V N 0.203 120.289 119.914 0.287 0.000 2.282 205 V HA -0.169 3.954 4.120 0.005 0.000 0.249 205 V C 2.227 178.453 176.094 0.220 0.000 1.057 205 V CA 2.137 64.567 62.300 0.217 0.000 1.032 205 V CB -0.961 30.967 31.823 0.176 0.000 0.645 205 V HN 0.715 nan 8.190 nan 0.000 0.447 206 W N 1.030 122.389 121.300 0.099 0.000 2.335 206 W HA -0.144 4.519 4.660 0.005 0.000 0.311 206 W C 2.360 178.822 176.519 -0.096 0.000 1.213 206 W CA 2.121 59.477 57.345 0.018 0.000 1.274 206 W CB -0.743 28.753 29.460 0.059 0.000 1.148 206 W HN 0.260 nan 8.180 nan 0.000 0.498 207 G N 0.433 109.355 108.800 0.203 0.000 2.418 207 G HA2 -0.284 3.679 3.960 0.005 0.000 0.217 207 G HA3 -0.284 3.679 3.960 0.005 0.000 0.217 207 G C 1.442 176.317 174.900 -0.042 0.000 1.158 207 G CA 1.467 46.490 45.100 -0.129 0.000 0.771 207 G HN 0.354 nan 8.290 nan 0.000 0.545 208 I N 0.232 120.829 120.570 0.045 0.000 2.252 208 I HA -0.117 4.056 4.170 0.005 0.000 0.245 208 I C 2.760 178.845 176.117 -0.053 0.000 1.102 208 I CA 1.118 62.438 61.300 0.034 0.000 1.385 208 I CB -0.161 37.893 38.000 0.090 0.000 1.064 208 I HN 0.070 nan 8.210 nan 0.000 0.414 209 K N 0.196 120.526 120.400 -0.116 0.000 2.147 209 K HA -0.232 4.091 4.320 0.005 0.000 0.205 209 K C 2.202 178.638 176.600 -0.273 0.000 1.049 209 K CA 1.286 57.465 56.287 -0.180 0.000 0.936 209 K CB -0.104 32.265 32.500 -0.218 0.000 0.722 209 K HN 0.160 nan 8.250 nan 0.000 0.446 210 Q N 0.713 120.258 119.800 -0.425 0.000 2.172 210 Q HA 0.025 4.368 4.340 0.005 0.000 0.200 210 Q C 1.818 177.752 176.000 -0.110 0.000 0.964 210 Q CA 0.984 56.520 55.803 -0.444 0.000 0.855 210 Q CB 0.105 28.299 28.738 -0.906 0.000 0.918 210 Q HN 0.248 nan 8.270 nan 0.000 0.444 211 L N -0.024 121.182 121.223 -0.028 0.000 2.044 211 L HA -0.195 4.148 4.340 0.005 0.000 0.205 211 L C 2.364 179.200 176.870 -0.058 0.000 1.075 211 L CA 1.306 56.136 54.840 -0.018 0.000 0.747 211 L CB -0.503 41.536 42.059 -0.034 0.000 0.903 211 L HN 0.298 nan 8.230 nan 0.000 0.435 212 Q N 0.946 120.707 119.800 -0.064 0.000 2.181 212 Q HA -0.174 4.169 4.340 0.005 0.000 0.205 212 Q C 1.828 177.790 176.000 -0.063 0.000 0.980 212 Q CA 1.973 57.740 55.803 -0.060 0.000 0.862 212 Q CB -0.721 27.989 28.738 -0.047 0.000 0.905 212 Q HN 0.325 nan 8.270 nan 0.000 0.429 213 A N 0.086 122.859 122.820 -0.079 0.000 2.264 213 A HA 0.033 4.356 4.320 0.005 0.000 0.207 213 A C 1.500 179.048 177.584 -0.059 0.000 1.196 213 A CA 0.760 52.752 52.037 -0.076 0.000 0.778 213 A CB -0.247 18.689 19.000 -0.106 0.000 0.779 213 A HN 0.403 nan 8.150 nan 0.000 0.483 214 R N -0.972 119.495 120.500 -0.055 0.000 2.517 214 R HA 0.265 4.608 4.340 0.005 0.000 0.265 214 R C 0.295 176.563 176.300 -0.054 0.000 0.921 214 R CA 0.026 56.097 56.100 -0.048 0.000 1.054 214 R CB 0.205 30.480 30.300 -0.043 0.000 1.340 214 R HN 0.672 nan 8.270 nan 0.000 0.551 215 I N -0.679 119.856 120.570 -0.058 0.000 2.612 215 I HA 0.368 4.541 4.170 0.005 0.000 0.295 215 I C 0.136 176.222 176.117 -0.051 0.000 1.011 215 I CA -0.939 60.325 61.300 -0.061 0.000 1.326 215 I CB 0.794 38.752 38.000 -0.070 0.000 1.427 215 I HN -0.122 nan 8.210 nan 0.000 0.537 216 L N 0.000 121.193 121.223 -0.050 0.000 2.949 216 L HA 0.000 4.343 4.340 0.005 0.000 0.249 216 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 216 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502