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 2c7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADLRGSYLS NTELQAVFGR FNRARAGLEA ARAFANNGKK DATA SEQUENCE WAEAAANHVY QKFPYTTQMQ GPQYASTPEG KAKCVRDIDH YLRTISYCCV DATA SEQUENCE VGGTGPLDDY VVAGLKEFNS ALGLSPSWYI AALEFVRDNH GLTGDVAGEA DATA SEQUENCE NTYINYAINA LS 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 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 K N 2.598 122.923 120.400 -0.125 0.000 2.579 2 K HA 0.475 4.795 4.320 -0.000 0.000 0.225 2 K C -1.165 175.358 176.600 -0.129 0.000 0.992 2 K CA 0.013 56.234 56.287 -0.108 0.000 1.018 2 K CB 1.373 33.817 32.500 -0.094 0.000 1.249 2 K HN 0.691 nan 8.250 nan 0.000 0.489 3 T N -0.257 114.228 114.554 -0.117 0.000 2.952 3 T HA 0.462 4.812 4.350 -0.000 0.000 0.286 3 T C -1.638 172.998 174.700 -0.107 0.000 1.024 3 T CA -1.922 60.102 62.100 -0.127 0.000 1.029 3 T CB 1.454 70.247 68.868 -0.126 0.000 1.094 3 T HN 0.246 nan 8.240 nan 0.000 0.515 4 P HA -0.035 nan 4.420 nan 0.000 0.220 4 P C 1.574 178.822 177.300 -0.086 0.000 1.148 4 P CA 0.566 63.608 63.100 -0.097 0.000 0.803 4 P CB 0.009 31.643 31.700 -0.111 0.000 0.782 5 L N -0.107 121.054 121.223 -0.104 0.000 1.994 5 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 5 L C 2.793 179.640 176.870 -0.038 0.000 1.071 5 L CA 2.153 56.953 54.840 -0.067 0.000 0.745 5 L CB -2.090 39.930 42.059 -0.065 0.000 0.892 5 L HN -0.029 nan 8.230 nan 0.000 0.431 6 T N -0.923 113.601 114.554 -0.050 0.000 2.699 6 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 6 T C 1.798 176.475 174.700 -0.038 0.000 1.036 6 T CA 1.493 63.567 62.100 -0.043 0.000 1.147 6 T CB -0.155 68.679 68.868 -0.057 0.000 0.862 6 T HN 0.376 nan 8.240 nan 0.000 0.446 7 E N 0.528 120.701 120.200 -0.045 0.000 2.085 7 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 7 E C 2.499 179.085 176.600 -0.024 0.000 0.994 7 E CA 1.103 57.481 56.400 -0.037 0.000 0.801 7 E CB -0.187 29.488 29.700 -0.042 0.000 0.743 7 E HN 0.496 nan 8.360 nan 0.000 0.453 8 A N 1.055 123.863 122.820 -0.019 0.000 1.930 8 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 8 A C 2.129 179.712 177.584 -0.002 0.000 1.175 8 A CA 0.861 52.896 52.037 -0.004 0.000 0.627 8 A CB -0.452 18.553 19.000 0.008 0.000 0.815 8 A HN 0.131 nan 8.150 nan 0.000 0.443 9 I N -0.286 120.280 120.570 -0.006 0.000 2.252 9 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 9 I C 2.937 179.042 176.117 -0.020 0.000 1.102 9 I CA 0.945 62.239 61.300 -0.010 0.000 1.385 9 I CB -0.383 37.611 38.000 -0.010 0.000 1.064 9 I HN 0.341 nan 8.210 nan 0.000 0.414 10 A N 0.992 123.799 122.820 -0.022 0.000 1.902 10 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 10 A C 2.565 180.137 177.584 -0.021 0.000 1.181 10 A CA 1.885 53.907 52.037 -0.024 0.000 0.623 10 A CB -0.772 18.213 19.000 -0.024 0.000 0.818 10 A HN 0.426 nan 8.150 nan 0.000 0.443 11 A N 0.010 122.820 122.820 -0.016 0.000 1.845 11 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 11 A C 2.570 180.146 177.584 -0.014 0.000 1.195 11 A CA 2.399 54.430 52.037 -0.012 0.000 0.616 11 A CB -1.270 17.727 19.000 -0.005 0.000 0.832 11 A HN 1.143 nan 8.150 nan 0.000 0.443 12 A N -0.360 122.452 122.820 -0.013 0.000 1.908 12 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 12 A C 1.873 179.431 177.584 -0.045 0.000 1.181 12 A CA 2.379 54.403 52.037 -0.022 0.000 0.627 12 A CB -0.808 18.181 19.000 -0.018 0.000 0.818 12 A HN 0.535 nan 8.150 nan 0.000 0.445 13 D N -0.228 120.144 120.400 -0.047 0.000 2.117 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 13 D C 1.756 178.030 176.300 -0.043 0.000 0.987 13 D CA 1.022 54.989 54.000 -0.055 0.000 0.829 13 D CB -0.271 40.501 40.800 -0.047 0.000 0.961 13 D HN 0.399 nan 8.370 nan 0.000 0.460 14 L N -0.257 120.948 121.223 -0.031 0.000 2.349 14 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 14 L C 1.982 178.838 176.870 -0.022 0.000 1.130 14 L CA 0.964 55.790 54.840 -0.024 0.000 0.791 14 L CB -0.100 41.948 42.059 -0.017 0.000 0.918 14 L HN 0.074 nan 8.230 nan 0.000 0.444 15 R N -0.935 119.550 120.500 -0.025 0.000 2.365 15 R HA 0.199 4.539 4.340 -0.000 0.000 0.223 15 R C 1.229 177.511 176.300 -0.031 0.000 0.899 15 R CA 0.563 56.651 56.100 -0.020 0.000 1.059 15 R CB 0.423 30.716 30.300 -0.011 0.000 1.086 15 R HN 0.268 nan 8.270 nan 0.000 0.522 16 G N 2.157 110.927 108.800 -0.051 0.000 2.249 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 16 G C 0.010 174.848 174.900 -0.103 0.000 1.036 16 G CA 0.701 45.756 45.100 -0.074 0.000 0.824 16 G HN 0.479 nan 8.290 nan 0.000 0.504 17 S N -1.666 113.969 115.700 -0.108 0.000 2.704 17 S HA 0.826 5.295 4.470 -0.000 0.000 0.296 17 S C -0.072 174.428 174.600 -0.167 0.000 1.138 17 S CA -1.208 56.928 58.200 -0.105 0.000 0.875 17 S CB 1.635 64.847 63.200 0.021 0.000 1.151 17 S HN 0.380 nan 8.310 nan 0.000 0.500 18 Y N 0.028 120.331 120.300 0.004 0.000 2.260 18 Y HA 0.436 4.986 4.550 -0.000 0.000 0.339 18 Y C 0.529 176.434 175.900 0.008 0.000 1.317 18 Y CA -0.760 57.344 58.100 0.007 0.000 1.514 18 Y CB 0.166 38.630 38.460 0.006 0.000 1.382 18 Y HN 0.427 nan 8.280 nan 0.000 0.581 19 L N 1.437 122.770 121.223 0.183 0.000 2.453 19 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 19 L C 0.447 177.369 176.870 0.087 0.000 1.182 19 L CA 0.241 55.143 54.840 0.104 0.000 0.858 19 L CB 0.191 42.306 42.059 0.094 0.000 1.120 19 L HN 0.691 nan 8.230 nan 0.000 0.474 20 S N 1.520 117.255 115.700 0.059 0.000 2.617 20 S HA 0.231 4.700 4.470 -0.000 0.000 0.269 20 S C 0.956 175.577 174.600 0.034 0.000 1.292 20 S CA -0.450 57.775 58.200 0.043 0.000 1.010 20 S CB 0.453 63.672 63.200 0.031 0.000 0.944 20 S HN 0.651 nan 8.310 nan 0.000 0.536 21 N N 1.027 119.739 118.700 0.021 0.000 2.061 21 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 21 N C 1.613 177.132 175.510 0.016 0.000 1.030 21 N CA 1.912 54.968 53.050 0.010 0.000 0.856 21 N CB -0.594 37.890 38.487 -0.004 0.000 1.023 21 N HN 0.740 nan 8.380 nan 0.000 0.424 22 T N 0.778 115.342 114.554 0.016 0.000 2.737 22 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 22 T C 1.433 176.150 174.700 0.028 0.000 1.040 22 T CA 1.376 63.487 62.100 0.019 0.000 1.142 22 T CB -0.292 68.585 68.868 0.015 0.000 0.861 22 T HN 0.404 nan 8.240 nan 0.000 0.456 23 E N 0.085 120.304 120.200 0.032 0.000 2.299 23 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 23 E C 1.955 178.591 176.600 0.060 0.000 0.998 23 E CA 0.111 56.534 56.400 0.039 0.000 0.851 23 E CB -0.077 29.644 29.700 0.035 0.000 0.795 23 E HN 0.212 nan 8.360 nan 0.000 0.492 24 L N 0.982 122.243 121.223 0.063 0.000 2.023 24 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 24 L C 2.110 179.050 176.870 0.117 0.000 1.073 24 L CA 1.698 56.590 54.840 0.087 0.000 0.745 24 L CB -0.246 41.844 42.059 0.053 0.000 0.900 24 L HN -0.022 nan 8.230 nan 0.000 0.435 25 Q N -0.249 119.594 119.800 0.072 0.000 2.181 25 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 25 Q C 2.231 178.316 176.000 0.142 0.000 0.980 25 Q CA 1.602 57.457 55.803 0.087 0.000 0.862 25 Q CB -0.598 28.159 28.738 0.031 0.000 0.905 25 Q HN 0.651 nan 8.270 nan 0.000 0.429 26 A N 0.132 123.008 122.820 0.095 0.000 1.877 26 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 26 A C 2.418 180.047 177.584 0.076 0.000 1.186 26 A CA 1.623 53.702 52.037 0.070 0.000 0.620 26 A CB -0.599 18.424 19.000 0.038 0.000 0.822 26 A HN 0.217 nan 8.150 nan 0.000 0.443 27 V N -1.474 118.501 119.914 0.102 0.000 2.358 27 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 27 V C 2.263 178.461 176.094 0.173 0.000 1.047 27 V CA 1.814 64.165 62.300 0.085 0.000 1.035 27 V CB -0.997 30.908 31.823 0.136 0.000 0.658 27 V HN 0.601 nan 8.190 nan 0.000 0.452 28 F N 2.161 122.192 119.950 0.134 0.000 2.307 28 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 28 F C 2.026 177.910 175.800 0.140 0.000 1.076 28 F CA 1.432 59.547 58.000 0.191 0.000 1.383 28 F CB -0.420 38.648 39.000 0.113 0.000 1.055 28 F HN 0.159 nan 8.300 nan 0.000 0.526 29 G N -0.071 108.835 108.800 0.177 0.000 2.464 29 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 29 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 29 G C 1.825 176.697 174.900 -0.048 0.000 1.138 29 G CA 0.177 45.316 45.100 0.066 0.000 0.793 29 G HN 0.167 nan 8.290 nan 0.000 0.539 30 R N 0.658 121.083 120.500 -0.123 0.000 2.070 30 R HA -0.036 4.303 4.340 -0.000 0.000 0.232 30 R C 2.204 178.331 176.300 -0.288 0.000 1.138 30 R CA 1.237 57.174 56.100 -0.272 0.000 0.936 30 R CB -1.057 28.952 30.300 -0.485 0.000 0.839 30 R HN 0.394 nan 8.270 nan 0.000 0.429 31 F N 1.218 121.091 119.950 -0.129 0.000 2.373 31 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 31 F C 1.867 177.562 175.800 -0.175 0.000 1.080 31 F CA 1.071 58.975 58.000 -0.160 0.000 1.417 31 F CB -0.300 38.572 39.000 -0.212 0.000 1.070 31 F HN 0.249 nan 8.300 nan 0.000 0.546 32 N N -0.211 118.456 118.700 -0.054 0.000 2.461 32 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 32 N C 1.313 176.807 175.510 -0.027 0.000 1.134 32 N CA 0.098 53.111 53.050 -0.061 0.000 0.878 32 N CB 0.088 38.530 38.487 -0.075 0.000 0.972 32 N HN 0.203 nan 8.380 nan 0.000 0.456 33 R N -0.114 120.369 120.500 -0.029 0.000 2.453 33 R HA 0.298 4.638 4.340 -0.000 0.000 0.233 33 R C 1.790 178.086 176.300 -0.007 0.000 0.895 33 R CA 0.064 56.153 56.100 -0.018 0.000 1.028 33 R CB -0.060 30.224 30.300 -0.026 0.000 1.255 33 R HN 0.014 nan 8.270 nan 0.000 0.571 34 A N 1.190 124.003 122.820 -0.012 0.000 1.927 34 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 34 A C 2.076 179.676 177.584 0.026 0.000 1.185 34 A CA 1.991 54.031 52.037 0.006 0.000 0.639 34 A CB -0.427 18.600 19.000 0.044 0.000 0.820 34 A HN 0.270 nan 8.150 nan 0.000 0.451 35 R N -0.537 119.980 120.500 0.029 0.000 2.073 35 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 35 R C 2.365 178.683 176.300 0.031 0.000 1.134 35 R CA 1.642 57.760 56.100 0.029 0.000 0.952 35 R CB -0.489 29.825 30.300 0.023 0.000 0.850 35 R HN 0.445 nan 8.270 nan 0.000 0.433 36 A N 0.202 123.038 122.820 0.026 0.000 1.865 36 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 36 A C 2.406 180.016 177.584 0.044 0.000 1.191 36 A CA 1.868 53.922 52.037 0.030 0.000 0.623 36 A CB -1.541 17.470 19.000 0.019 0.000 0.826 36 A HN 0.605 nan 8.150 nan 0.000 0.444 37 G N -0.153 108.673 108.800 0.044 0.000 2.446 37 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 37 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 37 G C 1.554 176.489 174.900 0.059 0.000 1.168 37 G CA 1.125 46.263 45.100 0.063 0.000 0.771 37 G HN 0.439 nan 8.290 nan 0.000 0.551 38 L N 0.222 121.473 121.223 0.047 0.000 2.079 38 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 38 L C 2.870 179.779 176.870 0.065 0.000 1.081 38 L CA 1.016 55.886 54.840 0.050 0.000 0.752 38 L CB -0.378 41.706 42.059 0.042 0.000 0.896 38 L HN 0.158 nan 8.230 nan 0.000 0.433 39 E N 0.193 120.432 120.200 0.064 0.000 2.204 39 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 39 E C 2.212 178.877 176.600 0.109 0.000 0.989 39 E CA 1.209 57.652 56.400 0.073 0.000 0.824 39 E CB -0.077 29.657 29.700 0.057 0.000 0.756 39 E HN 0.481 nan 8.360 nan 0.000 0.477 40 A N 1.263 124.158 122.820 0.125 0.000 1.872 40 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 40 A C 2.420 180.179 177.584 0.292 0.000 1.187 40 A CA 1.608 53.771 52.037 0.211 0.000 0.614 40 A CB -0.553 18.551 19.000 0.174 0.000 0.826 40 A HN 0.250 nan 8.150 nan 0.000 0.442 41 A N -0.119 122.791 122.820 0.150 0.000 1.940 41 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 41 A C 2.233 179.927 177.584 0.183 0.000 1.176 41 A CA 1.906 54.017 52.037 0.123 0.000 0.631 41 A CB -0.506 18.534 19.000 0.066 0.000 0.814 41 A HN 0.565 nan 8.150 nan 0.000 0.446 42 R N -0.529 120.060 120.500 0.148 0.000 2.092 42 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 42 R C 2.247 178.620 176.300 0.123 0.000 1.119 42 R CA 1.326 57.494 56.100 0.113 0.000 0.970 42 R CB -0.363 29.984 30.300 0.079 0.000 0.864 42 R HN 0.441 nan 8.270 nan 0.000 0.440 43 A N 0.138 123.065 122.820 0.179 0.000 1.898 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 43 A C 1.935 179.568 177.584 0.081 0.000 1.181 43 A CA 1.049 53.167 52.037 0.136 0.000 0.620 43 A CB -0.663 18.458 19.000 0.201 0.000 0.819 43 A HN 0.383 nan 8.150 nan 0.000 0.442 44 F N 0.202 120.210 119.950 0.096 0.000 2.146 44 F HA -0.099 4.428 4.527 0.000 0.000 0.298 44 F C 2.831 178.607 175.800 -0.039 0.000 1.096 44 F CA 0.946 59.003 58.000 0.095 0.000 1.275 44 F CB -0.299 38.804 39.000 0.172 0.000 1.008 44 F HN 0.267 nan 8.300 nan 0.000 0.480 45 A N 0.322 123.255 122.820 0.188 0.000 1.958 45 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 45 A C 1.675 179.258 177.584 -0.002 0.000 1.178 45 A CA 2.537 54.626 52.037 0.087 0.000 0.642 45 A CB -1.031 18.019 19.000 0.083 0.000 0.816 45 A HN 0.532 nan 8.150 nan 0.000 0.453 46 N N -0.446 118.215 118.700 -0.065 0.000 2.358 46 N HA 0.013 4.753 4.740 -0.000 0.000 0.209 46 N C 0.452 175.804 175.510 -0.264 0.000 1.033 46 N CA 0.675 53.647 53.050 -0.130 0.000 1.021 46 N CB -0.117 38.304 38.487 -0.110 0.000 1.244 46 N HN 0.288 nan 8.380 nan 0.000 0.523 47 N N 0.631 119.052 118.700 -0.465 0.000 2.878 47 N HA 0.086 4.826 4.740 -0.000 0.000 0.282 47 N C 0.201 174.901 175.510 -1.350 0.000 1.284 47 N CA -0.046 52.538 53.050 -0.778 0.000 1.053 47 N CB 0.571 38.593 38.487 -0.775 0.000 1.382 47 N HN 0.357 nan 8.380 nan 0.000 0.529 48 G N 0.081 108.467 108.800 -0.689 0.000 2.724 48 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.205 48 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.205 48 G C 1.625 176.484 174.900 -0.068 0.000 1.112 48 G CA 0.051 44.940 45.100 -0.353 0.000 0.793 48 G HN 0.106 nan 8.290 nan 0.000 0.526 49 K N 0.822 121.170 120.400 -0.087 0.000 2.211 49 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 49 K C 2.175 178.766 176.600 -0.015 0.000 1.050 49 K CA 0.928 57.208 56.287 -0.012 0.000 0.945 49 K CB -0.008 32.480 32.500 -0.020 0.000 0.732 49 K HN 0.313 nan 8.250 nan 0.000 0.451 50 K N -1.126 119.215 120.400 -0.098 0.000 2.137 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 50 K C 1.289 177.943 176.600 0.090 0.000 1.052 50 K CA 0.759 57.014 56.287 -0.054 0.000 0.961 50 K CB -0.047 32.368 32.500 -0.141 0.000 0.741 50 K HN 0.121 nan 8.250 nan 0.000 0.452 51 W N 1.264 122.585 121.300 0.036 0.000 2.421 51 W HA -0.047 4.613 4.660 -0.001 0.000 0.270 51 W C 2.086 178.643 176.519 0.063 0.000 1.233 51 W CA 0.808 58.195 57.345 0.070 0.000 1.226 51 W CB -0.815 28.663 29.460 0.030 0.000 1.121 51 W HN 0.242 nan 8.180 nan 0.000 0.579 52 A N 0.629 123.592 122.820 0.237 0.000 1.835 52 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 52 A C 1.874 179.480 177.584 0.036 0.000 1.199 52 A CA 1.977 54.092 52.037 0.131 0.000 0.615 52 A CB -0.856 18.204 19.000 0.100 0.000 0.838 52 A HN 0.225 nan 8.150 nan 0.000 0.444 53 E N 0.025 120.240 120.200 0.025 0.000 2.085 53 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 53 E C 2.227 178.770 176.600 -0.095 0.000 0.994 53 E CA 1.394 57.778 56.400 -0.027 0.000 0.801 53 E CB -0.435 29.267 29.700 0.003 0.000 0.743 53 E HN 0.590 nan 8.360 nan 0.000 0.453 54 A N 1.101 123.902 122.820 -0.032 0.000 1.903 54 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 54 A C 2.382 179.564 177.584 -0.669 0.000 1.191 54 A CA 2.285 54.248 52.037 -0.123 0.000 0.638 54 A CB -0.994 18.176 19.000 0.283 0.000 0.823 54 A HN 0.327 nan 8.150 nan 0.000 0.451 55 A N -0.610 121.882 122.820 -0.546 0.000 1.929 55 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 55 A C 2.491 179.783 177.584 -0.486 0.000 1.176 55 A CA 1.770 53.425 52.037 -0.637 0.000 0.628 55 A CB -0.996 17.885 19.000 -0.198 0.000 0.816 55 A HN 1.163 nan 8.150 nan 0.000 0.444 56 A N 0.439 123.019 122.820 -0.399 0.000 1.986 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 56 A C 1.958 178.939 177.584 -1.004 0.000 1.171 56 A CA 1.782 53.490 52.037 -0.548 0.000 0.640 56 A CB -0.701 18.116 19.000 -0.305 0.000 0.811 56 A HN 0.705 nan 8.150 nan 0.000 0.451 57 N N -1.772 116.556 118.700 -0.621 0.000 2.182 57 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 57 N C 1.821 177.102 175.510 -0.382 0.000 1.036 57 N CA 1.317 54.097 53.050 -0.449 0.000 0.850 57 N CB -0.418 37.959 38.487 -0.185 0.000 1.010 57 N HN 0.776 nan 8.380 nan 0.000 0.432 58 H N 1.603 120.368 119.070 -0.508 0.000 2.357 58 H HA -0.100 4.455 4.556 -0.001 0.000 0.296 58 H C 2.031 177.217 175.328 -0.237 0.000 1.108 58 H CA 1.730 57.561 56.048 -0.362 0.000 1.273 58 H CB -0.371 29.051 29.762 -0.566 0.000 1.367 58 H HN -0.014 nan 8.280 nan 0.000 0.498 59 V N -0.024 119.715 119.914 -0.292 0.000 2.594 59 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 59 V C 1.487 177.515 176.094 -0.109 0.000 1.069 59 V CA 1.716 63.910 62.300 -0.178 0.000 1.082 59 V CB -0.766 30.949 31.823 -0.180 0.000 0.680 59 V HN 0.532 nan 8.190 nan 0.000 0.469 60 Y N -0.002 120.185 120.300 -0.189 0.000 2.439 60 Y HA -0.057 4.493 4.550 -0.001 0.000 0.292 60 Y C 2.523 178.290 175.900 -0.221 0.000 1.130 60 Y CA 1.129 59.106 58.100 -0.204 0.000 1.254 60 Y CB -0.828 37.530 38.460 -0.171 0.000 1.000 60 Y HN 0.358 nan 8.280 nan 0.000 0.554 61 Q N -0.030 119.703 119.800 -0.112 0.000 2.212 61 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 61 Q C 2.023 177.857 176.000 -0.276 0.000 0.950 61 Q CA 0.989 56.683 55.803 -0.182 0.000 0.863 61 Q CB 0.036 28.652 28.738 -0.204 0.000 0.944 61 Q HN 0.119 nan 8.270 nan 0.000 0.465 62 K N -0.701 119.469 120.400 -0.384 0.000 2.167 62 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 62 K C -0.148 175.931 176.600 -0.867 0.000 1.052 62 K CA 0.615 56.547 56.287 -0.591 0.000 0.956 62 K CB 0.307 32.445 32.500 -0.604 0.000 0.735 62 K HN 0.144 nan 8.250 nan 0.000 0.451 63 F N 0.740 120.498 119.950 -0.320 0.000 2.550 63 F HA 0.284 4.811 4.527 -0.000 0.000 0.348 63 F C -1.912 173.537 175.800 -0.584 0.000 1.219 63 F CA -2.205 55.446 58.000 -0.583 0.000 1.203 63 F CB 1.678 40.175 39.000 -0.838 0.000 1.436 63 F HN -0.136 nan 8.300 nan 0.000 0.541 64 P HA -0.197 nan 4.420 nan 0.000 0.218 64 P C 1.550 178.730 177.300 -0.201 0.000 1.149 64 P CA 1.358 64.344 63.100 -0.190 0.000 0.817 64 P CB -0.185 31.449 31.700 -0.110 0.000 0.785 65 Y N -0.798 119.432 120.300 -0.116 0.000 2.403 65 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 65 Y C 2.014 177.717 175.900 -0.328 0.000 1.143 65 Y CA 1.301 59.283 58.100 -0.197 0.000 1.257 65 Y CB -2.271 36.101 38.460 -0.147 0.000 0.984 65 Y HN -0.036 nan 8.280 nan 0.000 0.550 66 T N -3.186 111.099 114.554 -0.449 0.000 2.904 66 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 66 T C 0.908 175.438 174.700 -0.283 0.000 1.059 66 T CA 1.213 63.082 62.100 -0.385 0.000 1.137 66 T CB -0.699 67.748 68.868 -0.701 0.000 0.879 66 T HN 0.281 nan 8.240 nan 0.000 0.467 67 T N 2.497 116.845 114.554 -0.343 0.000 3.375 67 T HA 0.466 4.816 4.350 -0.000 0.000 0.363 67 T C 0.335 174.884 174.700 -0.253 0.000 1.837 67 T CA -0.388 61.485 62.100 -0.378 0.000 1.445 67 T CB 0.175 68.652 68.868 -0.652 0.000 1.089 67 T HN 0.803 nan 8.240 nan 0.000 0.722 68 Q N 0.705 120.387 119.800 -0.196 0.000 6.171 68 Q HA 0.063 4.403 4.340 -0.000 0.000 0.313 68 Q C 0.492 176.405 176.000 -0.146 0.000 0.820 68 Q CA -0.598 55.116 55.803 -0.148 0.000 0.723 68 Q CB -0.288 28.374 28.738 -0.127 0.000 0.658 68 Q HN 0.399 nan 8.270 nan 0.000 0.704 69 M N 3.020 122.495 119.600 -0.208 0.000 2.336 69 M HA 0.011 4.491 4.480 -0.000 0.000 0.371 69 M C -0.366 175.819 176.300 -0.191 0.000 1.542 69 M CA 0.427 55.571 55.300 -0.259 0.000 0.959 69 M CB 0.662 32.960 32.600 -0.503 0.000 2.033 69 M HN 0.358 nan 8.290 nan 0.000 0.472 70 Q N 4.380 124.128 119.800 -0.088 0.000 2.413 70 Q HA 0.126 4.465 4.340 -0.000 0.000 0.298 70 Q C -0.281 175.771 176.000 0.087 0.000 1.186 70 Q CA 0.692 56.491 55.803 -0.005 0.000 1.014 70 Q CB -0.093 28.648 28.738 0.004 0.000 1.130 70 Q HN 0.722 nan 8.270 nan 0.000 0.410 71 G N 5.339 114.227 108.800 0.146 0.000 2.338 71 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 71 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 71 G C -1.769 173.257 174.900 0.210 0.000 1.132 71 G CA -0.951 44.346 45.100 0.328 0.000 0.922 71 G HN 0.616 nan 8.290 nan 0.000 0.427 72 P HA 0.048 nan 4.420 nan 0.000 0.238 72 P C 0.170 177.509 177.300 0.065 0.000 1.183 72 P CA 0.563 63.725 63.100 0.103 0.000 0.813 72 P CB 0.743 32.497 31.700 0.090 0.000 0.944 73 Q N -2.084 117.741 119.800 0.041 0.000 2.013 73 Q HA 0.303 4.643 4.340 -0.000 0.000 0.233 73 Q C -0.911 175.042 176.000 -0.078 0.000 0.834 73 Q CA -0.325 55.459 55.803 -0.033 0.000 1.040 73 Q CB -0.566 28.105 28.738 -0.112 0.000 1.248 73 Q HN 0.063 nan 8.270 nan 0.000 0.425 74 Y N -0.140 120.243 120.300 0.138 0.000 2.549 74 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 74 Y C 0.912 176.813 175.900 0.001 0.000 1.053 74 Y CA -1.217 56.921 58.100 0.063 0.000 1.105 74 Y CB 1.815 40.286 38.460 0.019 0.000 1.258 74 Y HN 0.124 nan 8.280 nan 0.000 0.478 75 A N 0.312 123.198 122.820 0.110 0.000 2.265 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 75 A C 1.856 179.396 177.584 -0.073 0.000 1.255 75 A CA 0.753 52.795 52.037 0.008 0.000 0.862 75 A CB -1.171 17.817 19.000 -0.021 0.000 0.852 75 A HN 0.818 nan 8.150 nan 0.000 0.484 76 S N 0.521 116.206 115.700 -0.026 0.000 2.368 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 76 S C 1.409 175.969 174.600 -0.067 0.000 1.044 76 S CA 1.633 59.791 58.200 -0.071 0.000 1.062 76 S CB -1.550 61.633 63.200 -0.028 0.000 0.931 76 S HN 0.924 nan 8.310 nan 0.000 0.440 77 T N -0.294 114.247 114.554 -0.021 0.000 2.828 77 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 77 T C -1.533 173.153 174.700 -0.023 0.000 1.019 77 T CA -1.406 60.685 62.100 -0.016 0.000 1.031 77 T CB 1.084 69.958 68.868 0.010 0.000 1.001 77 T HN 0.134 nan 8.240 nan 0.000 0.531 78 P HA 0.007 nan 4.420 nan 0.000 0.225 78 P C 1.059 178.367 177.300 0.012 0.000 1.156 78 P CA 0.779 63.873 63.100 -0.011 0.000 0.787 78 P CB 0.230 31.925 31.700 -0.009 0.000 0.802 79 E N 0.281 120.492 120.200 0.018 0.000 2.230 79 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 79 E C 2.119 178.746 176.600 0.045 0.000 0.987 79 E CA 0.766 57.185 56.400 0.031 0.000 0.841 79 E CB -0.556 29.162 29.700 0.030 0.000 0.783 79 E HN 0.157 nan 8.360 nan 0.000 0.481 80 G N 0.935 109.762 108.800 0.045 0.000 2.430 80 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 80 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 80 G C 1.392 176.339 174.900 0.078 0.000 1.146 80 G CA 0.233 45.373 45.100 0.066 0.000 0.793 80 G HN 0.122 nan 8.290 nan 0.000 0.537 81 K N 0.752 121.189 120.400 0.062 0.000 2.155 81 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 81 K C 2.805 179.467 176.600 0.104 0.000 1.052 81 K CA 0.784 57.138 56.287 0.111 0.000 0.948 81 K CB -0.107 32.446 32.500 0.088 0.000 0.728 81 K HN 0.231 nan 8.250 nan 0.000 0.448 82 A N 2.112 124.974 122.820 0.071 0.000 1.972 82 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 82 A C 1.828 179.446 177.584 0.056 0.000 1.169 82 A CA 1.444 53.515 52.037 0.057 0.000 0.635 82 A CB -0.210 18.817 19.000 0.046 0.000 0.810 82 A HN 0.197 nan 8.150 nan 0.000 0.446 83 K N -1.417 119.026 120.400 0.072 0.000 2.186 83 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 83 K C 1.970 178.626 176.600 0.093 0.000 1.052 83 K CA 0.908 57.242 56.287 0.078 0.000 0.965 83 K CB -0.387 32.176 32.500 0.104 0.000 0.746 83 K HN 0.522 nan 8.250 nan 0.000 0.457 84 C N 0.751 120.115 119.300 0.107 0.000 2.435 84 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 84 C C 2.476 177.497 174.990 0.052 0.000 1.321 84 C CA 0.464 59.542 59.018 0.100 0.000 1.752 84 C CB -0.556 27.245 27.740 0.102 0.000 1.959 84 C HN 0.318 nan 8.230 nan 0.000 0.500 85 V N 0.869 120.806 119.914 0.038 0.000 2.788 85 V HA -0.025 4.095 4.120 -0.000 0.000 0.251 85 V C 2.632 178.728 176.094 0.004 0.000 1.068 85 V CA 1.961 64.269 62.300 0.015 0.000 1.090 85 V CB -0.835 31.000 31.823 0.019 0.000 0.710 85 V HN 0.615 nan 8.190 nan 0.000 0.467 86 R N -0.314 120.169 120.500 -0.027 0.000 2.093 86 R HA -0.110 4.229 4.340 -0.000 0.000 0.224 86 R C 1.840 177.949 176.300 -0.318 0.000 1.101 86 R CA 1.908 57.915 56.100 -0.155 0.000 0.979 86 R CB -0.303 29.911 30.300 -0.142 0.000 0.877 86 R HN 0.496 nan 8.270 nan 0.000 0.441 87 D N 0.786 121.133 120.400 -0.089 0.000 2.144 87 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 87 D C 1.883 178.354 176.300 0.285 0.000 0.978 87 D CA 0.845 54.909 54.000 0.107 0.000 0.833 87 D CB -0.018 41.012 40.800 0.385 0.000 0.961 87 D HN 0.186 nan 8.370 nan 0.000 0.470 88 I N 0.915 121.602 120.570 0.194 0.000 2.179 88 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 88 I C 2.103 178.364 176.117 0.240 0.000 1.088 88 I CA 1.285 62.700 61.300 0.191 0.000 1.357 88 I CB -0.913 37.139 38.000 0.086 0.000 1.051 88 I HN 0.048 nan 8.210 nan 0.000 0.409 89 D N 0.230 120.722 120.400 0.153 0.000 2.103 89 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 89 D C 2.183 178.636 176.300 0.256 0.000 0.997 89 D CA 1.884 55.988 54.000 0.172 0.000 0.833 89 D CB -0.153 40.707 40.800 0.099 0.000 0.961 89 D HN 0.461 nan 8.370 nan 0.000 0.447 90 H N -1.883 117.285 119.070 0.162 0.000 2.357 90 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 90 H C 2.027 177.402 175.328 0.078 0.000 1.108 90 H CA 1.421 57.522 56.048 0.088 0.000 1.273 90 H CB -0.195 29.600 29.762 0.054 0.000 1.367 90 H HN 0.328 nan 8.280 nan 0.000 0.498 91 Y N 0.209 120.625 120.300 0.194 0.000 2.114 91 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 91 Y C 2.449 178.424 175.900 0.126 0.000 1.143 91 Y CA 0.713 58.897 58.100 0.139 0.000 1.135 91 Y CB -0.233 38.318 38.460 0.151 0.000 0.980 91 Y HN 0.065 nan 8.280 nan 0.000 0.499 92 L N -0.037 121.397 121.223 0.352 0.000 1.970 92 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 92 L C 2.507 179.458 176.870 0.136 0.000 1.071 92 L CA 1.789 56.839 54.840 0.351 0.000 0.751 92 L CB -1.057 41.271 42.059 0.449 0.000 0.889 92 L HN 0.110 nan 8.230 nan 0.000 0.432 93 R N -1.128 119.397 120.500 0.042 0.000 2.103 93 R HA -0.196 4.143 4.340 -0.000 0.000 0.242 93 R C 2.095 177.962 176.300 -0.720 0.000 1.142 93 R CA 2.125 58.062 56.100 -0.273 0.000 0.960 93 R CB -0.325 29.869 30.300 -0.176 0.000 0.858 93 R HN 0.368 nan 8.270 nan 0.000 0.439 94 T N 0.883 115.219 114.554 -0.363 0.000 2.777 94 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 94 T C 1.783 176.375 174.700 -0.180 0.000 1.040 94 T CA 1.425 63.392 62.100 -0.221 0.000 1.141 94 T CB -0.087 68.786 68.868 0.008 0.000 0.868 94 T HN 0.217 nan 8.240 nan 0.000 0.444 95 I N 1.959 122.447 120.570 -0.137 0.000 2.286 95 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 95 I C 2.830 178.745 176.117 -0.337 0.000 1.115 95 I CA 1.362 62.578 61.300 -0.139 0.000 1.392 95 I CB -0.527 37.466 38.000 -0.011 0.000 1.065 95 I HN 0.333 nan 8.210 nan 0.000 0.418 96 S N 0.698 116.091 115.700 -0.511 0.000 2.368 96 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 96 S C 2.126 176.610 174.600 -0.193 0.000 1.030 96 S CA 1.066 58.941 58.200 -0.541 0.000 0.999 96 S CB -0.845 62.112 63.200 -0.405 0.000 0.844 96 S HN 0.349 nan 8.310 nan 0.000 0.459 97 Y N 1.586 121.777 120.300 -0.181 0.000 2.193 97 Y HA -0.117 4.433 4.550 0.000 0.000 0.285 97 Y C 3.098 178.841 175.900 -0.261 0.000 1.166 97 Y CA -0.229 57.773 58.100 -0.163 0.000 1.181 97 Y CB -1.634 36.755 38.460 -0.118 0.000 0.976 97 Y HN 0.385 nan 8.280 nan 0.000 0.520 98 C N -1.355 117.817 119.300 -0.213 0.000 2.422 98 C HA -0.186 4.274 4.460 -0.000 0.000 0.279 98 C C 2.897 177.529 174.990 -0.596 0.000 1.305 98 C CA 0.819 59.491 59.018 -0.576 0.000 1.757 98 C CB -1.507 25.674 27.740 -0.932 0.000 1.962 98 C HN 0.641 nan 8.230 nan 0.000 0.499 99 C N -0.052 119.086 119.300 -0.271 0.000 2.450 99 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 99 C C 2.682 177.655 174.990 -0.028 0.000 1.335 99 C CA 0.700 59.711 59.018 -0.011 0.000 1.749 99 C CB -1.279 26.471 27.740 0.017 0.000 1.963 99 C HN 0.537 nan 8.230 nan 0.000 0.501 100 V N 0.352 120.232 119.914 -0.056 0.000 2.323 100 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 100 V C 2.408 178.459 176.094 -0.072 0.000 1.041 100 V CA 1.806 64.087 62.300 -0.032 0.000 1.025 100 V CB -0.663 31.159 31.823 -0.003 0.000 0.656 100 V HN 0.420 nan 8.190 nan 0.000 0.451 101 V N 0.210 120.049 119.914 -0.125 0.000 2.548 101 V HA 0.143 4.263 4.120 -0.000 0.000 0.249 101 V C 1.789 177.787 176.094 -0.160 0.000 1.055 101 V CA 1.567 63.774 62.300 -0.155 0.000 1.065 101 V CB -0.549 31.154 31.823 -0.200 0.000 0.681 101 V HN 0.826 nan 8.190 nan 0.000 0.462 102 G N -0.449 108.256 108.800 -0.159 0.000 2.171 102 G HA2 0.019 3.979 3.960 -0.000 0.000 0.238 102 G HA3 0.019 3.979 3.960 -0.000 0.000 0.238 102 G C 0.279 175.147 174.900 -0.052 0.000 1.039 102 G CA 0.272 45.335 45.100 -0.061 0.000 0.759 102 G HN 1.204 nan 8.290 nan 0.000 0.501 103 G N -2.332 106.315 108.800 -0.256 0.000 2.548 103 G HA2 0.727 4.687 3.960 -0.000 0.000 0.301 103 G HA3 0.727 4.687 3.960 -0.000 0.000 0.301 103 G C 0.714 175.349 174.900 -0.442 0.000 1.349 103 G CA 0.880 45.853 45.100 -0.211 0.000 0.792 103 G HN 1.245 nan 8.290 nan 0.000 0.481 104 T N -2.041 112.330 114.554 -0.305 0.000 3.055 104 T HA 0.179 4.528 4.350 -0.000 0.000 0.265 104 T C 2.428 176.991 174.700 -0.229 0.000 1.111 104 T CA 1.693 63.593 62.100 -0.333 0.000 1.118 104 T CB -0.308 68.251 68.868 -0.515 0.000 0.909 104 T HN 1.372 nan 8.240 nan 0.000 0.501 105 G N 3.172 111.831 108.800 -0.235 0.000 2.808 105 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.225 105 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.225 105 G C -0.533 174.188 174.900 -0.298 0.000 1.210 105 G CA 1.389 46.351 45.100 -0.230 0.000 0.777 105 G HN 0.449 nan 8.290 nan 0.000 0.640 106 P HA -0.108 nan 4.420 nan 0.000 0.215 106 P C 2.250 179.358 177.300 -0.319 0.000 1.163 106 P CA 1.137 63.931 63.100 -0.510 0.000 0.894 106 P CB -0.240 31.304 31.700 -0.260 0.000 0.791 107 L N -0.874 120.271 121.223 -0.131 0.000 2.042 107 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 107 L C 2.134 179.008 176.870 0.006 0.000 1.076 107 L CA 1.558 56.394 54.840 -0.007 0.000 0.749 107 L CB -1.046 41.099 42.059 0.143 0.000 0.893 107 L HN -0.008 nan 8.230 nan 0.000 0.432 108 D N 0.038 120.446 120.400 0.015 0.000 2.133 108 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 108 D C 1.623 177.912 176.300 -0.019 0.000 0.997 108 D CA 1.468 55.482 54.000 0.023 0.000 0.840 108 D CB -0.066 40.739 40.800 0.008 0.000 0.947 108 D HN 0.388 nan 8.370 nan 0.000 0.452 109 D N -1.395 118.960 120.400 -0.074 0.000 2.380 109 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 109 D C 1.782 178.183 176.300 0.168 0.000 1.021 109 D CA 0.278 54.277 54.000 -0.000 0.000 0.884 109 D CB -0.093 40.684 40.800 -0.039 0.000 1.001 109 D HN 0.261 nan 8.370 nan 0.000 0.506 110 Y N 0.541 120.795 120.300 -0.076 0.000 2.397 110 Y HA 0.057 4.606 4.550 -0.000 0.000 0.292 110 Y C 2.237 178.041 175.900 -0.160 0.000 1.115 110 Y CA 0.219 58.256 58.100 -0.105 0.000 1.208 110 Y CB -0.167 38.249 38.460 -0.075 0.000 1.046 110 Y HN -0.076 nan 8.280 nan 0.000 0.552 111 V N -5.176 114.732 119.914 -0.010 0.000 3.426 111 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 111 V C 1.329 177.346 176.094 -0.127 0.000 1.530 111 V CA 0.300 62.505 62.300 -0.159 0.000 1.021 111 V CB -0.182 31.430 31.823 -0.353 0.000 0.824 111 V HN -0.068 nan 8.190 nan 0.000 0.432 112 V N 1.726 121.602 119.914 -0.063 0.000 2.331 112 V HA 0.361 4.481 4.120 -0.000 0.000 0.242 112 V C 1.935 178.010 176.094 -0.031 0.000 1.034 112 V CA 1.287 63.560 62.300 -0.045 0.000 1.027 112 V CB -0.508 31.306 31.823 -0.014 0.000 0.667 112 V HN 0.617 nan 8.190 nan 0.000 0.457 113 A N 0.485 123.293 122.820 -0.019 0.000 2.522 113 A HA 0.439 4.759 4.320 -0.000 0.000 0.256 113 A C 1.461 179.032 177.584 -0.022 0.000 1.086 113 A CA 0.674 52.703 52.037 -0.013 0.000 0.763 113 A CB -0.825 18.172 19.000 -0.005 0.000 1.024 113 A HN 1.516 nan 8.150 nan 0.000 0.502 114 G N 1.579 110.373 108.800 -0.009 0.000 2.160 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 114 G C 0.709 175.617 174.900 0.013 0.000 1.008 114 G CA 0.337 45.439 45.100 0.003 0.000 0.724 114 G HN 1.063 nan 8.290 nan 0.000 0.514 115 L N 1.082 122.303 121.223 -0.002 0.000 1.948 115 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 115 L C 2.911 179.822 176.870 0.069 0.000 1.074 115 L CA 3.328 58.172 54.840 0.007 0.000 0.753 115 L CB -0.928 41.120 42.059 -0.018 0.000 0.888 115 L HN 0.655 nan 8.230 nan 0.000 0.432 116 K N -0.239 120.183 120.400 0.036 0.000 2.097 116 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 116 K C 1.872 178.494 176.600 0.036 0.000 1.049 116 K CA 1.712 58.015 56.287 0.027 0.000 0.933 116 K CB -0.543 31.959 32.500 0.002 0.000 0.717 116 K HN 0.464 nan 8.250 nan 0.000 0.442 117 E N 0.312 120.542 120.200 0.049 0.000 2.070 117 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 117 E C 1.772 178.416 176.600 0.073 0.000 1.004 117 E CA 1.577 58.005 56.400 0.048 0.000 0.805 117 E CB -0.199 29.532 29.700 0.052 0.000 0.744 117 E HN 0.497 nan 8.360 nan 0.000 0.451 118 F N 1.234 121.160 119.950 -0.040 0.000 2.039 118 F HA -0.117 4.409 4.527 -0.000 0.000 0.294 118 F C 1.925 177.693 175.800 -0.054 0.000 1.130 118 F CA 2.070 60.045 58.000 -0.042 0.000 1.189 118 F CB -0.622 38.353 39.000 -0.042 0.000 0.983 118 F HN -0.003 nan 8.300 nan 0.000 0.471 119 N N -0.148 118.579 118.700 0.044 0.000 2.036 119 N HA -0.233 4.507 4.740 -0.000 0.000 0.199 119 N C 0.687 176.053 175.510 -0.239 0.000 1.036 119 N CA 1.594 54.559 53.050 -0.142 0.000 0.870 119 N CB -0.425 38.056 38.487 -0.011 0.000 1.055 119 N HN 0.327 nan 8.380 nan 0.000 0.436 120 S N -0.793 114.821 115.700 -0.144 0.000 4.183 120 S HA 0.595 5.065 4.470 -0.000 0.000 0.195 120 S C 0.214 174.732 174.600 -0.136 0.000 1.421 120 S CA -0.064 58.056 58.200 -0.132 0.000 0.920 120 S CB 0.857 64.009 63.200 -0.080 0.000 1.525 120 S HN 0.414 nan 8.310 nan 0.000 0.447 121 A N 1.329 124.027 122.820 -0.203 0.000 1.782 121 A HA 0.265 4.585 4.320 -0.000 0.000 0.177 121 A C 0.865 178.304 177.584 -0.242 0.000 2.025 121 A CA -0.081 51.844 52.037 -0.187 0.000 1.604 121 A CB -0.432 18.463 19.000 -0.175 0.000 1.619 121 A HN 0.556 nan 8.150 nan 0.000 0.290 122 L N 0.506 121.496 121.223 -0.389 0.000 2.607 122 L HA 0.482 4.822 4.340 -0.000 0.000 0.228 122 L C 1.459 178.170 176.870 -0.266 0.000 1.123 122 L CA 1.582 56.200 54.840 -0.370 0.000 0.890 122 L CB 0.375 42.063 42.059 -0.618 0.000 1.103 122 L HN 1.155 nan 8.230 nan 0.000 0.468 123 G N -0.293 108.359 108.800 -0.246 0.000 2.148 123 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 123 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 123 G C 0.282 175.001 174.900 -0.303 0.000 0.981 123 G CA 0.394 45.366 45.100 -0.212 0.000 0.670 123 G HN 0.272 nan 8.290 nan 0.000 0.528 124 L N 0.752 121.763 121.223 -0.353 0.000 2.350 124 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 124 L C 0.760 177.229 176.870 -0.668 0.000 1.099 124 L CA -0.357 54.169 54.840 -0.523 0.000 0.808 124 L CB 1.765 43.707 42.059 -0.194 0.000 1.149 124 L HN 0.177 nan 8.230 nan 0.000 0.442 125 S N 2.365 117.264 115.700 -1.336 0.000 2.437 125 S HA 0.386 4.856 4.470 -0.000 0.000 0.305 125 S C -1.755 172.406 174.600 -0.731 0.000 1.109 125 S CA -1.582 56.017 58.200 -1.000 0.000 1.099 125 S CB 1.605 64.217 63.200 -0.980 0.000 1.004 125 S HN 0.328 nan 8.310 nan 0.000 0.475 126 P HA -0.153 nan 4.420 nan 0.000 0.216 126 P C 1.593 178.869 177.300 -0.040 0.000 1.150 126 P CA 1.405 64.462 63.100 -0.072 0.000 0.843 126 P CB 0.000 31.672 31.700 -0.047 0.000 0.787 127 S N -2.221 113.413 115.700 -0.110 0.000 2.400 127 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 127 S C 1.672 176.245 174.600 -0.046 0.000 1.025 127 S CA 0.944 59.153 58.200 0.015 0.000 0.993 127 S CB -1.580 61.700 63.200 0.133 0.000 0.808 127 S HN 0.145 nan 8.310 nan 0.000 0.478 128 W N 1.054 122.047 121.300 -0.512 0.000 2.379 128 W HA 0.144 4.804 4.660 0.001 0.000 0.307 128 W C 2.189 178.473 176.519 -0.393 0.000 1.200 128 W CA -0.187 56.759 57.345 -0.664 0.000 1.297 128 W CB -1.713 27.324 29.460 -0.707 0.000 1.140 128 W HN 0.347 nan 8.180 nan 0.000 0.507 129 Y N 0.085 120.390 120.300 0.009 0.000 2.163 129 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 129 Y C 2.564 178.412 175.900 -0.086 0.000 1.136 129 Y CA 1.391 59.420 58.100 -0.119 0.000 1.147 129 Y CB -1.235 37.065 38.460 -0.268 0.000 0.987 129 Y HN -0.208 nan 8.280 nan 0.000 0.509 130 I N -0.296 120.350 120.570 0.127 0.000 2.151 130 I HA -0.417 3.753 4.170 -0.000 0.000 0.243 130 I C 2.579 178.778 176.117 0.136 0.000 1.080 130 I CA 1.392 62.759 61.300 0.111 0.000 1.339 130 I CB -0.687 37.383 38.000 0.116 0.000 1.039 130 I HN 0.256 nan 8.210 nan 0.000 0.409 131 A N 0.736 123.676 122.820 0.199 0.000 1.845 131 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 131 A C 2.513 180.238 177.584 0.234 0.000 1.195 131 A CA 1.917 54.115 52.037 0.269 0.000 0.616 131 A CB -1.007 18.254 19.000 0.434 0.000 0.832 131 A HN 0.442 nan 8.150 nan 0.000 0.443 132 A N -1.422 121.499 122.820 0.168 0.000 2.131 132 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 132 A C 2.008 179.639 177.584 0.078 0.000 1.158 132 A CA 1.608 53.700 52.037 0.090 0.000 0.665 132 A CB -0.420 18.552 19.000 -0.046 0.000 0.795 132 A HN 0.430 nan 8.150 nan 0.000 0.460 133 L N -0.506 120.763 121.223 0.076 0.000 2.127 133 L HA -0.005 4.335 4.340 -0.000 0.000 0.203 133 L C 2.230 179.137 176.870 0.061 0.000 1.080 133 L CA 1.814 56.700 54.840 0.077 0.000 0.768 133 L CB -0.538 41.562 42.059 0.069 0.000 0.924 133 L HN 0.458 nan 8.230 nan 0.000 0.444 134 E N -1.253 118.978 120.200 0.052 0.000 2.160 134 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 134 E C 2.006 178.548 176.600 -0.096 0.000 0.991 134 E CA 1.463 57.859 56.400 -0.007 0.000 0.810 134 E CB -0.314 29.400 29.700 0.024 0.000 0.742 134 E HN 0.425 nan 8.360 nan 0.000 0.466 135 F N 1.350 121.138 119.950 -0.271 0.000 2.043 135 F HA -0.275 4.251 4.527 -0.001 0.000 0.297 135 F C 2.099 177.691 175.800 -0.346 0.000 1.121 135 F CA 1.529 59.277 58.000 -0.421 0.000 1.199 135 F CB -0.356 38.321 39.000 -0.538 0.000 0.968 135 F HN -0.200 nan 8.300 nan 0.000 0.478 136 V N 1.785 121.670 119.914 -0.049 0.000 2.594 136 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 136 V C 2.561 178.339 176.094 -0.526 0.000 1.069 136 V CA 1.956 64.072 62.300 -0.306 0.000 1.082 136 V CB -1.120 30.642 31.823 -0.102 0.000 0.680 136 V HN 0.398 nan 8.190 nan 0.000 0.469 137 R N 0.695 120.984 120.500 -0.352 0.000 2.082 137 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 137 R C 2.004 177.852 176.300 -0.754 0.000 1.136 137 R CA 2.443 58.319 56.100 -0.373 0.000 0.935 137 R CB -0.508 29.686 30.300 -0.176 0.000 0.842 137 R HN 0.540 nan 8.270 nan 0.000 0.430 138 D N -0.041 120.003 120.400 -0.593 0.000 2.103 138 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 138 D C 1.707 177.604 176.300 -0.672 0.000 0.978 138 D CA 1.201 54.862 54.000 -0.565 0.000 0.829 138 D CB -0.401 40.159 40.800 -0.400 0.000 0.981 138 D HN 0.304 nan 8.370 nan 0.000 0.464 139 N N 0.649 118.894 118.700 -0.759 0.000 2.166 139 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 139 N C 1.614 176.814 175.510 -0.516 0.000 1.019 139 N CA 1.173 53.828 53.050 -0.658 0.000 0.856 139 N CB -0.643 37.317 38.487 -0.879 0.000 0.993 139 N HN 0.453 nan 8.380 nan 0.000 0.426 140 H N -0.470 118.174 119.070 -0.710 0.000 2.431 140 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 140 H C 1.179 176.373 175.328 -0.223 0.000 1.115 140 H CA 0.912 56.468 56.048 -0.820 0.000 1.277 140 H CB -1.104 27.800 29.762 -1.430 0.000 1.372 140 H HN 0.142 nan 8.280 nan 0.000 0.516 141 G N 0.550 109.445 108.800 0.159 0.000 2.359 141 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.298 141 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.298 141 G C -0.518 174.506 174.900 0.206 0.000 1.030 141 G CA 0.294 45.485 45.100 0.151 0.000 1.149 141 G HN 0.488 nan 8.290 nan 0.000 0.512 142 L N -0.157 121.218 121.223 0.252 0.000 2.399 142 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 142 L C 1.992 178.893 176.870 0.051 0.000 1.114 142 L CA 0.917 55.771 54.840 0.023 0.000 0.804 142 L CB 1.058 42.968 42.059 -0.249 0.000 1.146 142 L HN 0.444 nan 8.230 nan 0.000 0.451 143 T N 1.483 116.057 114.554 0.034 0.000 2.327 143 T HA -0.120 4.229 4.350 -0.000 0.000 0.228 143 T C 1.027 175.743 174.700 0.027 0.000 1.459 143 T CA 2.318 64.436 62.100 0.030 0.000 1.258 143 T CB -0.323 68.561 68.868 0.027 0.000 0.865 143 T HN 0.790 nan 8.240 nan 0.000 0.390 144 G N -1.436 107.377 108.800 0.021 0.000 3.083 144 G HA2 0.127 4.087 3.960 -0.000 0.000 0.210 144 G HA3 0.127 4.087 3.960 -0.000 0.000 0.210 144 G C 1.076 175.983 174.900 0.012 0.000 1.571 144 G CA 0.968 46.078 45.100 0.017 0.000 0.727 144 G HN 0.501 nan 8.290 nan 0.000 0.988 145 D N 0.237 120.644 120.400 0.012 0.000 2.262 145 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 145 D C 2.567 178.874 176.300 0.012 0.000 0.964 145 D CA 0.683 54.687 54.000 0.008 0.000 0.875 145 D CB 0.520 41.325 40.800 0.009 0.000 0.996 145 D HN 0.099 nan 8.370 nan 0.000 0.497 146 V N 0.524 120.450 119.914 0.021 0.000 2.667 146 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 146 V C 2.261 178.368 176.094 0.022 0.000 1.065 146 V CA 1.614 63.934 62.300 0.033 0.000 1.083 146 V CB -0.411 31.436 31.823 0.040 0.000 0.692 146 V HN 0.243 nan 8.190 nan 0.000 0.468 147 A N 0.340 123.162 122.820 0.003 0.000 1.984 147 A HA 0.172 4.492 4.320 -0.000 0.000 0.214 147 A C 2.353 179.945 177.584 0.013 0.000 1.173 147 A CA 1.221 53.252 52.037 -0.011 0.000 0.673 147 A CB -0.818 18.199 19.000 0.028 0.000 0.830 147 A HN 0.466 nan 8.150 nan 0.000 0.453 148 G N -0.092 108.710 108.800 0.003 0.000 2.459 148 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 148 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 148 G C 1.410 176.278 174.900 -0.054 0.000 1.183 148 G CA 1.011 46.100 45.100 -0.018 0.000 0.776 148 G HN 0.452 nan 8.290 nan 0.000 0.552 149 E N 0.795 120.969 120.200 -0.044 0.000 2.106 149 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 149 E C 2.957 179.520 176.600 -0.062 0.000 0.984 149 E CA 0.938 57.289 56.400 -0.081 0.000 0.806 149 E CB -0.427 29.277 29.700 0.006 0.000 0.750 149 E HN 0.356 nan 8.360 nan 0.000 0.458 150 A N 2.099 124.945 122.820 0.043 0.000 1.877 150 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 150 A C 1.956 179.619 177.584 0.131 0.000 1.186 150 A CA 1.499 53.619 52.037 0.139 0.000 0.620 150 A CB -0.467 18.660 19.000 0.211 0.000 0.822 150 A HN 0.145 nan 8.150 nan 0.000 0.443 151 N N -0.195 118.557 118.700 0.086 0.000 2.188 151 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 151 N C 1.717 177.230 175.510 0.004 0.000 1.018 151 N CA 1.776 54.881 53.050 0.091 0.000 0.858 151 N CB -0.878 37.656 38.487 0.078 0.000 0.989 151 N HN 0.494 nan 8.380 nan 0.000 0.426 152 T N 0.474 114.946 114.554 -0.137 0.000 2.685 152 T HA -0.167 4.182 4.350 -0.000 0.000 0.268 152 T C 1.615 176.170 174.700 -0.242 0.000 1.034 152 T CA 1.333 63.268 62.100 -0.274 0.000 1.149 152 T CB -0.441 68.106 68.868 -0.535 0.000 0.860 152 T HN 0.418 nan 8.240 nan 0.000 0.449 153 Y N 0.159 120.496 120.300 0.062 0.000 2.475 153 Y HA 0.231 4.780 4.550 -0.000 0.000 0.289 153 Y C 2.210 178.204 175.900 0.156 0.000 1.121 153 Y CA -0.043 58.111 58.100 0.090 0.000 1.257 153 Y CB -0.313 38.158 38.460 0.018 0.000 1.026 153 Y HN 0.178 nan 8.280 nan 0.000 0.555 154 I N 0.317 121.034 120.570 0.244 0.000 2.252 154 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 154 I C 1.428 177.652 176.117 0.178 0.000 1.102 154 I CA 1.568 63.000 61.300 0.220 0.000 1.385 154 I CB -0.417 37.701 38.000 0.196 0.000 1.064 154 I HN 0.307 nan 8.210 nan 0.000 0.414 155 N N 0.147 118.933 118.700 0.144 0.000 2.120 155 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 155 N C 1.919 177.516 175.510 0.144 0.000 1.024 155 N CA 1.054 54.173 53.050 0.114 0.000 0.852 155 N CB -0.300 38.235 38.487 0.080 0.000 1.003 155 N HN 0.289 nan 8.380 nan 0.000 0.424 156 Y N 1.714 122.061 120.300 0.078 0.000 2.207 156 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 156 Y C 2.243 178.201 175.900 0.096 0.000 1.156 156 Y CA 1.327 59.479 58.100 0.086 0.000 1.182 156 Y CB -0.474 38.058 38.460 0.120 0.000 0.979 156 Y HN 0.062 nan 8.280 nan 0.000 0.521 157 A N 0.438 123.309 122.820 0.085 0.000 1.873 157 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 157 A C 2.330 179.924 177.584 0.017 0.000 1.186 157 A CA 1.837 53.896 52.037 0.036 0.000 0.616 157 A CB -1.120 18.002 19.000 0.202 0.000 0.823 157 A HN 0.536 nan 8.150 nan 0.000 0.442 158 I N 0.176 120.782 120.570 0.060 0.000 2.264 158 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 158 I C 2.347 178.469 176.117 0.008 0.000 1.111 158 I CA 1.179 62.509 61.300 0.050 0.000 1.382 158 I CB -0.533 37.505 38.000 0.063 0.000 1.060 158 I HN 0.419 nan 8.210 nan 0.000 0.418 159 N N 1.110 119.792 118.700 -0.031 0.000 2.025 159 N HA -0.174 4.566 4.740 -0.000 0.000 0.194 159 N C 1.970 177.424 175.510 -0.093 0.000 1.044 159 N CA 1.830 54.847 53.050 -0.056 0.000 0.851 159 N CB -0.187 38.260 38.487 -0.066 0.000 1.036 159 N HN 0.337 nan 8.380 nan 0.000 0.422 160 A N 0.922 123.627 122.820 -0.193 0.000 1.978 160 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 160 A C 2.118 179.661 177.584 -0.069 0.000 1.170 160 A CA 1.017 52.953 52.037 -0.168 0.000 0.636 160 A CB -0.458 18.379 19.000 -0.272 0.000 0.810 160 A HN 0.181 nan 8.150 nan 0.000 0.448 161 L N -0.190 121.015 121.223 -0.030 0.000 2.313 161 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 161 L C 1.360 178.235 176.870 0.008 0.000 1.119 161 L CA 0.756 55.601 54.840 0.009 0.000 0.809 161 L CB -0.359 41.728 42.059 0.047 0.000 0.933 161 L HN 0.238 nan 8.230 nan 0.000 0.449 162 S N 0.000 115.703 115.700 0.005 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.209 58.200 0.015 0.000 1.107 162 S CB 0.000 63.211 63.200 0.019 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517