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 1ik4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 4.160 124.372 120.200 0.020 0.000 2.481 2 E HA 0.390 4.740 4.350 0.000 0.000 0.263 2 E C -1.284 175.327 176.600 0.018 0.000 0.992 2 E CA 0.456 56.867 56.400 0.020 0.000 0.938 2 E CB 0.587 30.302 29.700 0.026 0.000 0.933 2 E HN 0.632 nan 8.360 nan 0.000 0.453 3 L N 1.414 122.648 121.223 0.018 0.000 2.322 3 L HA 0.825 5.165 4.340 0.000 0.000 0.269 3 L C 0.582 177.475 176.870 0.038 0.000 1.012 3 L CA -0.758 54.094 54.840 0.020 0.000 0.815 3 L CB 2.454 44.519 42.059 0.010 0.000 1.295 3 L HN 0.754 nan 8.230 nan 0.000 0.438 4 T N -0.656 113.930 114.554 0.052 0.000 2.696 4 T HA 0.606 4.956 4.350 0.000 0.000 0.291 4 T C -0.871 173.869 174.700 0.066 0.000 1.095 4 T CA -0.203 61.934 62.100 0.062 0.000 1.026 4 T CB 2.001 70.918 68.868 0.081 0.000 1.390 4 T HN 0.806 nan 8.240 nan 0.000 0.513 5 T N -0.354 114.239 114.554 0.065 0.000 2.916 5 T HA 0.811 5.161 4.350 0.000 0.000 0.292 5 T C -0.759 173.980 174.700 0.066 0.000 1.055 5 T CA -0.903 61.235 62.100 0.063 0.000 1.009 5 T CB 1.785 70.681 68.868 0.047 0.000 1.118 5 T HN 0.859 nan 8.240 nan 0.000 0.497 6 R N 0.337 120.875 120.500 0.064 0.000 2.698 6 R HA 0.617 4.957 4.340 0.000 0.000 0.275 6 R C -1.560 174.764 176.300 0.041 0.000 1.001 6 R CA -0.576 55.555 56.100 0.052 0.000 0.896 6 R CB 1.989 32.326 30.300 0.062 0.000 1.218 6 R HN 0.702 nan 8.270 nan 0.000 0.462 7 T N 4.664 119.234 114.554 0.027 0.000 2.758 7 T HA 0.355 4.705 4.350 0.000 0.000 0.285 7 T C -0.082 174.630 174.700 0.020 0.000 0.981 7 T CA -0.604 61.509 62.100 0.020 0.000 0.965 7 T CB 0.672 69.547 68.868 0.011 0.000 0.927 7 T HN 0.326 nan 8.240 nan 0.000 0.448 8 L N 6.516 127.751 121.223 0.020 0.000 2.319 8 L HA 0.315 4.655 4.340 0.000 0.000 0.280 8 L C -1.738 175.135 176.870 0.005 0.000 1.099 8 L CA -2.040 52.812 54.840 0.020 0.000 0.828 8 L CB 0.367 42.436 42.059 0.017 0.000 1.150 8 L HN 0.320 nan 8.230 nan 0.000 0.442 9 P HA 0.018 nan 4.420 nan 0.000 0.272 9 P C 0.226 177.507 177.300 -0.031 0.000 1.230 9 P CA -0.245 62.856 63.100 0.002 0.000 0.788 9 P CB 1.025 32.744 31.700 0.032 0.000 0.949 10 A N 2.597 125.395 122.820 -0.037 0.000 1.902 10 A HA -0.162 4.159 4.320 0.000 0.000 0.217 10 A C 1.504 179.067 177.584 -0.035 0.000 1.181 10 A CA 1.142 53.154 52.037 -0.042 0.000 0.623 10 A CB -0.640 18.335 19.000 -0.042 0.000 0.818 10 A HN 0.558 nan 8.150 nan 0.000 0.443 11 R N 1.256 121.714 120.500 -0.069 0.000 2.205 11 R HA 0.204 4.544 4.340 0.000 0.000 0.342 11 R C -0.742 175.526 176.300 -0.054 0.000 1.058 11 R CA -0.420 55.622 56.100 -0.097 0.000 0.904 11 R CB 0.354 30.550 30.300 -0.173 0.000 1.089 11 R HN 0.198 nan 8.270 nan 0.000 0.471 12 K N 2.993 123.484 120.400 0.153 0.000 2.118 12 K HA 0.142 4.462 4.320 0.000 0.000 0.264 12 K C -0.602 175.921 176.600 -0.128 0.000 1.000 12 K CA -0.583 55.650 56.287 -0.090 0.000 0.929 12 K CB 1.073 33.393 32.500 -0.300 0.000 1.021 12 K HN 0.608 nan 8.250 nan 0.000 0.463 13 H N 1.187 120.306 119.070 0.082 0.000 2.690 13 H HA 0.323 4.879 4.556 0.000 0.000 0.289 13 H C -0.301 175.098 175.328 0.119 0.000 1.089 13 H CA -0.248 55.905 56.048 0.175 0.000 1.299 13 H CB 0.146 29.953 29.762 0.076 0.000 1.405 13 H HN 0.270 nan 8.280 nan 0.000 0.463 14 I N 2.332 123.072 120.570 0.284 0.000 2.359 14 I HA 0.454 4.625 4.170 0.000 0.000 0.294 14 I C 0.170 176.429 176.117 0.236 0.000 0.987 14 I CA -0.883 60.544 61.300 0.211 0.000 1.225 14 I CB 1.537 39.657 38.000 0.199 0.000 1.366 14 I HN 0.560 nan 8.210 nan 0.000 0.466 15 A N 7.809 130.702 122.820 0.123 0.000 2.290 15 A HA 0.791 5.111 4.320 0.000 0.000 0.310 15 A C -0.647 176.959 177.584 0.038 0.000 1.202 15 A CA -0.440 51.646 52.037 0.081 0.000 0.837 15 A CB 0.491 19.480 19.000 -0.018 0.000 1.139 15 A HN 0.717 nan 8.150 nan 0.000 0.509 16 L N 3.506 124.746 121.223 0.028 0.000 2.319 16 L HA 0.572 4.912 4.340 0.000 0.000 0.281 16 L C -0.997 175.833 176.870 -0.066 0.000 1.005 16 L CA -0.639 54.184 54.840 -0.030 0.000 0.828 16 L CB 1.649 43.716 42.059 0.013 0.000 1.227 16 L HN 0.437 nan 8.230 nan 0.000 0.415 17 V N 2.065 121.915 119.914 -0.107 0.000 2.709 17 V HA 0.902 5.022 4.120 0.000 0.000 0.308 17 V C -0.348 175.796 176.094 0.083 0.000 1.062 17 V CA -0.562 61.674 62.300 -0.107 0.000 0.901 17 V CB 1.861 33.391 31.823 -0.488 0.000 1.003 17 V HN 0.810 nan 8.190 nan 0.000 0.425 18 A N 2.321 125.230 122.820 0.148 0.000 2.488 18 A HA 0.744 5.064 4.320 0.000 0.000 0.298 18 A C -1.006 176.780 177.584 0.338 0.000 1.044 18 A CA -0.591 51.593 52.037 0.246 0.000 0.693 18 A CB 1.018 20.118 19.000 0.167 0.000 1.272 18 A HN 0.964 nan 8.150 nan 0.000 0.402 19 H N 0.830 120.110 119.070 0.350 0.000 2.551 19 H HA 0.107 4.663 4.556 0.000 0.000 0.358 19 H C 0.280 175.738 175.328 0.216 0.000 1.151 19 H CA -0.648 55.579 56.048 0.298 0.000 1.374 19 H CB 1.086 31.028 29.762 0.300 0.000 1.473 19 H HN 0.784 nan 8.280 nan 0.000 0.574 20 D N 1.116 121.698 120.400 0.304 0.000 2.191 20 D HA -0.211 4.429 4.640 0.000 0.000 0.190 20 D C 1.569 177.906 176.300 0.062 0.000 1.007 20 D CA 1.785 55.867 54.000 0.135 0.000 0.865 20 D CB -0.274 40.557 40.800 0.052 0.000 0.929 20 D HN 0.622 nan 8.370 nan 0.000 0.447 21 H N -1.644 117.507 119.070 0.135 0.000 2.546 21 H HA 0.100 4.656 4.556 0.000 0.000 0.277 21 H C 1.578 176.961 175.328 0.091 0.000 1.004 21 H CA 0.648 56.751 56.048 0.091 0.000 1.231 21 H CB 0.138 29.937 29.762 0.062 0.000 1.382 21 H HN 0.186 nan 8.280 nan 0.000 0.580 22 C N -0.447 118.987 119.300 0.224 0.000 3.038 22 C HA 0.140 4.600 4.460 0.000 0.000 0.279 22 C C 2.102 177.227 174.990 0.226 0.000 1.276 22 C CA -0.512 58.626 59.018 0.200 0.000 1.697 22 C CB -0.147 27.719 27.740 0.210 0.000 2.032 22 C HN 0.502 nan 8.230 nan 0.000 0.636 23 K N 1.387 121.893 120.400 0.176 0.000 2.063 23 K HA -0.201 4.119 4.320 0.000 0.000 0.208 23 K C 2.638 179.320 176.600 0.136 0.000 1.048 23 K CA 2.102 58.476 56.287 0.145 0.000 0.928 23 K CB -0.224 32.339 32.500 0.104 0.000 0.713 23 K HN 0.598 nan 8.250 nan 0.000 0.442 24 Q N 0.880 120.750 119.800 0.115 0.000 2.096 24 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 24 Q C 1.924 178.015 176.000 0.151 0.000 0.982 24 Q CA 2.137 58.005 55.803 0.109 0.000 0.850 24 Q CB -0.642 28.145 28.738 0.081 0.000 0.901 24 Q HN 0.373 nan 8.270 nan 0.000 0.422 25 M N -0.609 119.101 119.600 0.183 0.000 2.086 25 M HA -0.043 4.437 4.480 0.000 0.000 0.261 25 M C 2.275 178.799 176.300 0.372 0.000 1.067 25 M CA 1.832 57.277 55.300 0.243 0.000 1.116 25 M CB -0.082 32.636 32.600 0.196 0.000 1.348 25 M HN 0.503 nan 8.290 nan 0.000 0.407 26 L N -0.149 121.295 121.223 0.368 0.000 2.083 26 L HA -0.205 4.135 4.340 0.000 0.000 0.209 26 L C 2.157 179.165 176.870 0.230 0.000 1.083 26 L CA 1.700 56.658 54.840 0.196 0.000 0.752 26 L CB -0.462 41.556 42.059 -0.067 0.000 0.899 26 L HN 0.302 nan 8.230 nan 0.000 0.433 27 M N -1.017 118.692 119.600 0.182 0.000 2.065 27 M HA -0.194 4.286 4.480 0.000 0.000 0.259 27 M C 2.418 178.818 176.300 0.167 0.000 1.069 27 M CA 1.925 57.313 55.300 0.146 0.000 1.110 27 M CB -1.405 31.260 32.600 0.108 0.000 1.328 27 M HN 0.294 nan 8.290 nan 0.000 0.405 28 S N -0.554 115.259 115.700 0.189 0.000 2.359 28 S HA -0.210 4.260 4.470 0.000 0.000 0.224 28 S C 1.511 176.251 174.600 0.234 0.000 1.035 28 S CA 1.402 59.709 58.200 0.178 0.000 1.018 28 S CB -0.608 62.698 63.200 0.176 0.000 0.876 28 S HN 0.628 nan 8.310 nan 0.000 0.448 29 W N 2.195 123.574 121.300 0.131 0.000 2.358 29 W HA -0.145 4.515 4.660 0.000 0.000 0.303 29 W C 2.028 178.625 176.519 0.131 0.000 1.208 29 W CA 1.027 58.460 57.345 0.147 0.000 1.274 29 W CB -0.533 29.006 29.460 0.131 0.000 1.138 29 W HN 0.003 nan 8.180 nan 0.000 0.515 30 V N 0.570 120.619 119.914 0.225 0.000 2.358 30 V HA -0.295 3.825 4.120 0.000 0.000 0.246 30 V C 2.092 178.165 176.094 -0.035 0.000 1.047 30 V CA 2.407 64.729 62.300 0.037 0.000 1.035 30 V CB -0.814 31.093 31.823 0.141 0.000 0.658 30 V HN 0.167 nan 8.190 nan 0.000 0.452 31 E N -0.335 119.877 120.200 0.021 0.000 2.110 31 E HA -0.199 4.152 4.350 0.000 0.000 0.193 31 E C 2.448 179.021 176.600 -0.046 0.000 0.988 31 E CA 1.021 57.420 56.400 -0.002 0.000 0.804 31 E CB -0.097 29.617 29.700 0.023 0.000 0.745 31 E HN 0.477 nan 8.360 nan 0.000 0.458 32 R N -0.497 119.974 120.500 -0.048 0.000 2.189 32 R HA -0.031 4.309 4.340 0.000 0.000 0.223 32 R C 1.146 177.253 176.300 -0.322 0.000 1.092 32 R CA 0.882 56.902 56.100 -0.135 0.000 0.989 32 R CB 0.079 30.334 30.300 -0.076 0.000 0.876 32 R HN 0.313 nan 8.270 nan 0.000 0.457 33 H N -1.115 117.737 119.070 -0.364 0.000 2.581 33 H HA 0.076 4.633 4.556 0.000 0.000 0.275 33 H C 1.062 176.242 175.328 -0.246 0.000 1.126 33 H CA -0.181 55.638 56.048 -0.383 0.000 1.097 33 H CB 0.801 30.137 29.762 -0.710 0.000 1.626 33 H HN 0.259 nan 8.280 nan 0.000 0.565 34 Q N 1.874 121.625 119.800 -0.082 0.000 2.096 34 Q HA -0.119 4.221 4.340 0.000 0.000 0.208 34 Q C -0.867 175.122 176.000 -0.018 0.000 0.993 34 Q CA 1.807 57.586 55.803 -0.040 0.000 0.862 34 Q CB -0.339 28.380 28.738 -0.033 0.000 0.915 34 Q HN 0.300 nan 8.270 nan 0.000 0.416 35 P HA -0.186 nan 4.420 nan 0.000 0.216 35 P C 1.164 178.474 177.300 0.017 0.000 1.153 35 P CA 1.018 64.107 63.100 -0.017 0.000 0.858 35 P CB -0.092 31.585 31.700 -0.038 0.000 0.789 36 L N -1.307 119.940 121.223 0.039 0.000 2.095 36 L HA 0.010 4.350 4.340 0.000 0.000 0.204 36 L C 2.114 179.127 176.870 0.238 0.000 1.080 36 L CA 1.539 56.459 54.840 0.133 0.000 0.759 36 L CB -1.378 40.767 42.059 0.143 0.000 0.914 36 L HN -0.144 nan 8.230 nan 0.000 0.439 37 L N -0.576 120.744 121.223 0.163 0.000 2.191 37 L HA -0.175 4.165 4.340 0.000 0.000 0.212 37 L C 2.327 179.299 176.870 0.170 0.000 1.103 37 L CA 1.051 56.013 54.840 0.205 0.000 0.769 37 L CB -0.494 41.617 42.059 0.087 0.000 0.908 37 L HN 0.365 nan 8.230 nan 0.000 0.438 38 E N 0.165 120.417 120.200 0.087 0.000 2.333 38 E HA -0.224 4.126 4.350 0.000 0.000 0.198 38 E C 1.473 178.071 176.600 -0.002 0.000 1.007 38 E CA 0.752 57.172 56.400 0.034 0.000 0.845 38 E CB 0.135 29.840 29.700 0.008 0.000 0.766 38 E HN 0.641 nan 8.360 nan 0.000 0.507 39 Q N -0.527 119.256 119.800 -0.028 0.000 2.246 39 Q HA 0.137 4.478 4.340 0.000 0.000 0.202 39 Q C 0.168 175.924 176.000 -0.407 0.000 0.883 39 Q CA 0.231 55.916 55.803 -0.198 0.000 0.952 39 Q CB 0.408 29.000 28.738 -0.243 0.000 1.078 39 Q HN 0.179 nan 8.270 nan 0.000 0.493 40 H N -0.404 118.657 119.070 -0.015 0.000 2.812 40 H HA 0.447 5.003 4.556 0.000 0.000 0.355 40 H C -0.750 174.548 175.328 -0.051 0.000 1.207 40 H CA -1.095 54.922 56.048 -0.051 0.000 1.217 40 H CB 1.900 31.654 29.762 -0.013 0.000 1.874 40 H HN -0.129 nan 8.280 nan 0.000 0.581 41 V N 2.988 122.937 119.914 0.059 0.000 2.383 41 V HA 0.206 4.326 4.120 0.000 0.000 0.275 41 V C 0.350 176.505 176.094 0.101 0.000 1.036 41 V CA -0.523 61.790 62.300 0.021 0.000 0.889 41 V CB 0.597 32.441 31.823 0.034 0.000 0.985 41 V HN 0.300 nan 8.190 nan 0.000 0.459 42 L N 5.781 126.991 121.223 -0.022 0.000 2.309 42 L HA 0.616 4.957 4.340 0.000 0.000 0.282 42 L C -0.922 175.858 176.870 -0.150 0.000 1.036 42 L CA -0.486 54.370 54.840 0.027 0.000 0.806 42 L CB 1.033 43.111 42.059 0.032 0.000 1.220 42 L HN 0.521 nan 8.230 nan 0.000 0.429 43 Y N 1.292 121.619 120.300 0.045 0.000 2.545 43 Y HA 0.829 5.379 4.550 0.000 0.000 0.348 43 Y C 0.114 176.014 175.900 0.001 0.000 1.002 43 Y CA -0.750 57.362 58.100 0.021 0.000 1.039 43 Y CB 2.315 40.785 38.460 0.016 0.000 1.271 43 Y HN 0.662 nan 8.280 nan 0.000 0.467 44 A N 0.024 122.928 122.820 0.141 0.000 2.586 44 A HA 0.690 5.010 4.320 0.000 0.000 0.290 44 A C -0.744 176.857 177.584 0.029 0.000 1.086 44 A CA -0.706 51.364 52.037 0.056 0.000 0.665 44 A CB 0.485 19.508 19.000 0.037 0.000 1.279 44 A HN 0.690 nan 8.150 nan 0.000 0.423 45 T N -0.713 113.838 114.554 -0.006 0.000 2.828 45 T HA 0.483 4.833 4.350 0.000 0.000 0.290 45 T C 1.607 176.313 174.700 0.009 0.000 1.019 45 T CA 0.192 62.286 62.100 -0.009 0.000 1.031 45 T CB 0.850 69.703 68.868 -0.024 0.000 1.001 45 T HN 1.795 nan 8.240 nan 0.000 0.531 46 G N 1.251 110.055 108.800 0.007 0.000 2.719 46 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 46 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 46 G C 1.482 176.392 174.900 0.016 0.000 1.234 46 G CA 1.736 46.841 45.100 0.009 0.000 0.788 46 G HN 0.811 nan 8.290 nan 0.000 0.619 47 T N 0.342 114.910 114.554 0.024 0.000 2.737 47 T HA -0.094 4.256 4.350 0.000 0.000 0.265 47 T C 2.548 177.270 174.700 0.038 0.000 1.038 47 T CA 1.862 63.981 62.100 0.032 0.000 1.144 47 T CB -0.736 68.157 68.868 0.042 0.000 0.866 47 T HN 0.311 nan 8.240 nan 0.000 0.434 48 T N 1.459 116.040 114.554 0.046 0.000 2.652 48 T HA -0.062 4.288 4.350 0.000 0.000 0.267 48 T C 2.342 177.062 174.700 0.033 0.000 1.039 48 T CA 1.485 63.613 62.100 0.046 0.000 1.153 48 T CB -1.047 67.847 68.868 0.043 0.000 0.863 48 T HN 0.537 nan 8.240 nan 0.000 0.428 49 G N 1.944 110.759 108.800 0.026 0.000 2.469 49 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 49 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 49 G C 1.653 176.563 174.900 0.016 0.000 1.150 49 G CA 0.764 45.877 45.100 0.021 0.000 0.763 49 G HN 0.429 nan 8.290 nan 0.000 0.561 50 N N 0.215 118.925 118.700 0.016 0.000 2.188 50 N HA 0.010 4.751 4.740 0.000 0.000 0.184 50 N C 2.347 177.868 175.510 0.017 0.000 1.018 50 N CA 0.675 53.733 53.050 0.013 0.000 0.858 50 N CB -0.133 38.361 38.487 0.012 0.000 0.989 50 N HN 0.288 nan 8.380 nan 0.000 0.426 51 L N 0.814 122.051 121.223 0.024 0.000 2.093 51 L HA -0.078 4.262 4.340 0.000 0.000 0.208 51 L C 2.266 179.153 176.870 0.029 0.000 1.085 51 L CA 0.738 55.595 54.840 0.028 0.000 0.755 51 L CB -0.297 41.783 42.059 0.036 0.000 0.904 51 L HN 0.101 nan 8.230 nan 0.000 0.435 52 I N -0.258 120.331 120.570 0.032 0.000 2.163 52 I HA -0.287 3.884 4.170 0.000 0.000 0.240 52 I C 2.784 178.915 176.117 0.024 0.000 1.081 52 I CA 1.712 63.033 61.300 0.034 0.000 1.353 52 I CB -0.242 37.782 38.000 0.040 0.000 1.054 52 I HN 0.332 nan 8.210 nan 0.000 0.407 53 S N 1.052 116.761 115.700 0.015 0.000 2.402 53 S HA -0.173 4.297 4.470 0.000 0.000 0.229 53 S C 2.371 176.976 174.600 0.007 0.000 1.021 53 S CA 1.127 59.332 58.200 0.007 0.000 0.974 53 S CB -0.795 62.404 63.200 -0.001 0.000 0.800 53 S HN 0.472 nan 8.310 nan 0.000 0.484 54 R N 1.011 121.517 120.500 0.010 0.000 2.189 54 R HA 0.507 4.847 4.340 0.000 0.000 0.218 54 R C 2.342 178.649 176.300 0.011 0.000 1.074 54 R CA 1.398 57.504 56.100 0.009 0.000 0.991 54 R CB -1.456 28.850 30.300 0.011 0.000 0.883 54 R HN 0.741 nan 8.270 nan 0.000 0.457 55 A N -0.213 122.616 122.820 0.016 0.000 2.035 55 A HA 0.064 4.384 4.320 0.000 0.000 0.208 55 A C 2.324 179.917 177.584 0.015 0.000 1.206 55 A CA 1.605 53.652 52.037 0.017 0.000 0.773 55 A CB 0.094 19.109 19.000 0.025 0.000 0.878 55 A HN 0.584 nan 8.150 nan 0.000 0.469 56 T N -5.408 109.155 114.554 0.014 0.000 3.001 56 T HA 0.404 4.754 4.350 0.000 0.000 0.251 56 T C 1.504 176.206 174.700 0.004 0.000 1.040 56 T CA 1.202 63.308 62.100 0.010 0.000 0.985 56 T CB 0.337 69.213 68.868 0.014 0.000 1.011 56 T HN 1.618 nan 8.240 nan 0.000 0.509 57 G N 1.550 110.352 108.800 0.003 0.000 2.184 57 G HA2 -0.292 3.669 3.960 0.000 0.000 0.264 57 G HA3 -0.292 3.669 3.960 0.000 0.000 0.264 57 G C 0.108 175.006 174.900 -0.004 0.000 0.975 57 G CA 0.467 45.566 45.100 -0.002 0.000 0.642 57 G HN 0.605 nan 8.290 nan 0.000 0.536 58 M N 0.696 120.296 119.600 -0.001 0.000 2.232 58 M HA 0.137 4.618 4.480 0.000 0.000 0.321 58 M C 0.879 177.172 176.300 -0.012 0.000 1.101 58 M CA -0.035 55.263 55.300 -0.004 0.000 1.181 58 M CB 0.349 32.952 32.600 0.006 0.000 1.432 58 M HN 0.299 nan 8.290 nan 0.000 0.457 59 N N 1.934 120.620 118.700 -0.023 0.000 2.406 59 N HA 0.296 5.037 4.740 0.000 0.000 0.251 59 N C -1.933 173.543 175.510 -0.057 0.000 1.069 59 N CA -0.265 52.761 53.050 -0.039 0.000 0.947 59 N CB 0.714 39.172 38.487 -0.048 0.000 1.111 59 N HN 0.308 nan 8.380 nan 0.000 0.497 60 V N 3.721 123.601 119.914 -0.056 0.000 2.487 60 V HA 0.250 4.370 4.120 0.000 0.000 0.298 60 V C 0.017 176.053 176.094 -0.097 0.000 1.028 60 V CA -1.119 61.137 62.300 -0.072 0.000 0.860 60 V CB 1.555 33.363 31.823 -0.024 0.000 0.991 60 V HN 0.645 nan 8.190 nan 0.000 0.427 61 N N 3.934 122.524 118.700 -0.184 0.000 2.508 61 N HA 0.320 5.060 4.740 0.000 0.000 0.253 61 N C 0.108 175.600 175.510 -0.029 0.000 1.145 61 N CA 0.032 52.985 53.050 -0.161 0.000 0.973 61 N CB 1.575 39.836 38.487 -0.376 0.000 1.305 61 N HN 0.846 nan 8.380 nan 0.000 0.506 62 A N 3.762 126.577 122.820 -0.010 0.000 2.362 62 A HA 0.434 4.754 4.320 0.000 0.000 0.276 62 A C 0.826 178.425 177.584 0.025 0.000 1.153 62 A CA -0.394 51.652 52.037 0.015 0.000 0.813 62 A CB 0.636 19.640 19.000 0.006 0.000 1.081 62 A HN 0.501 nan 8.150 nan 0.000 0.507 63 M N 1.775 121.394 119.600 0.032 0.000 2.416 63 M HA 0.435 4.915 4.480 0.000 0.000 0.227 63 M C 0.229 176.532 176.300 0.006 0.000 1.063 63 M CA -0.427 54.886 55.300 0.022 0.000 1.192 63 M CB -0.390 32.222 32.600 0.020 0.000 1.274 63 M HN 0.503 nan 8.290 nan 0.000 0.645 64 L N 0.454 121.675 121.223 -0.003 0.000 2.472 64 L HA 0.120 4.460 4.340 0.000 0.000 0.260 64 L C 0.936 177.797 176.870 -0.016 0.000 1.209 64 L CA -0.152 54.681 54.840 -0.011 0.000 0.817 64 L CB 0.663 42.712 42.059 -0.016 0.000 1.106 64 L HN 0.672 nan 8.230 nan 0.000 0.479 65 S N 0.524 116.211 115.700 -0.021 0.000 2.568 65 S HA 0.069 4.539 4.470 0.000 0.000 0.282 65 S C 1.261 175.830 174.600 -0.053 0.000 1.338 65 S CA 0.106 58.290 58.200 -0.027 0.000 1.045 65 S CB 1.181 64.361 63.200 -0.034 0.000 0.873 65 S HN 0.758 nan 8.310 nan 0.000 0.516 66 G N 4.604 113.379 108.800 -0.043 0.000 2.529 66 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 66 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 66 G C -1.103 173.656 174.900 -0.236 0.000 1.177 66 G CA 0.987 46.055 45.100 -0.053 0.000 0.773 66 G HN 0.661 nan 8.290 nan 0.000 0.573 67 P HA 0.002 nan 4.420 nan 0.000 0.222 67 P C 1.677 178.858 177.300 -0.198 0.000 1.147 67 P CA 0.945 63.712 63.100 -0.554 0.000 0.790 67 P CB 0.080 31.488 31.700 -0.486 0.000 0.780 68 M N -2.400 117.123 119.600 -0.128 0.000 2.428 68 M HA 0.353 4.833 4.480 0.000 0.000 0.239 68 M C 1.159 177.434 176.300 -0.041 0.000 1.121 68 M CA 0.625 55.886 55.300 -0.064 0.000 1.019 68 M CB -0.518 32.054 32.600 -0.047 0.000 1.485 68 M HN 0.150 nan 8.290 nan 0.000 0.484 69 G N -0.664 108.111 108.800 -0.042 0.000 2.227 69 G HA2 -0.160 3.800 3.960 0.000 0.000 0.168 69 G HA3 -0.160 3.800 3.960 0.000 0.000 0.168 69 G C 0.981 175.869 174.900 -0.019 0.000 1.006 69 G CA 0.016 45.105 45.100 -0.019 0.000 0.684 69 G HN 0.466 nan 8.290 nan 0.000 0.489 70 G N 0.757 109.540 108.800 -0.028 0.000 2.442 70 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 70 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 70 G C 1.210 176.086 174.900 -0.040 0.000 1.141 70 G CA 1.844 46.926 45.100 -0.030 0.000 0.763 70 G HN 0.427 nan 8.290 nan 0.000 0.554 71 D N 0.286 120.671 120.400 -0.024 0.000 2.144 71 D HA -0.053 4.588 4.640 0.000 0.000 0.200 71 D C 2.689 178.970 176.300 -0.031 0.000 0.978 71 D CA 0.726 54.700 54.000 -0.043 0.000 0.833 71 D CB -0.194 40.632 40.800 0.043 0.000 0.961 71 D HN 0.402 nan 8.370 nan 0.000 0.470 72 Q N 0.098 119.894 119.800 -0.008 0.000 2.230 72 Q HA -0.069 4.272 4.340 0.000 0.000 0.202 72 Q C 2.101 178.082 176.000 -0.031 0.000 0.963 72 Q CA 0.631 56.428 55.803 -0.009 0.000 0.866 72 Q CB 0.024 28.764 28.738 0.003 0.000 0.931 72 Q HN 0.439 nan 8.270 nan 0.000 0.452 73 Q N -0.022 119.756 119.800 -0.037 0.000 2.046 73 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 73 Q C 2.269 178.225 176.000 -0.074 0.000 0.975 73 Q CA 1.365 57.140 55.803 -0.047 0.000 0.836 73 Q CB 0.035 28.753 28.738 -0.033 0.000 0.896 73 Q HN 0.199 nan 8.270 nan 0.000 0.428 74 V N 0.525 120.391 119.914 -0.081 0.000 2.295 74 V HA -0.218 3.902 4.120 0.000 0.000 0.246 74 V C 2.261 178.289 176.094 -0.110 0.000 1.049 74 V CA 2.011 64.243 62.300 -0.112 0.000 1.024 74 V CB -1.235 30.511 31.823 -0.129 0.000 0.648 74 V HN 0.542 nan 8.190 nan 0.000 0.447 75 G N -0.374 108.381 108.800 -0.075 0.000 2.440 75 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 75 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 75 G C 1.766 176.621 174.900 -0.076 0.000 1.154 75 G CA 1.146 46.217 45.100 -0.048 0.000 0.767 75 G HN 0.620 nan 8.290 nan 0.000 0.552 76 A N 0.511 123.280 122.820 -0.085 0.000 1.902 76 A HA 0.109 4.429 4.320 0.000 0.000 0.217 76 A C 2.443 179.919 177.584 -0.181 0.000 1.181 76 A CA 1.244 53.213 52.037 -0.113 0.000 0.623 76 A CB -0.409 18.538 19.000 -0.088 0.000 0.818 76 A HN 0.355 nan 8.150 nan 0.000 0.443 77 L N -0.597 120.515 121.223 -0.186 0.000 2.083 77 L HA -0.196 4.144 4.340 0.000 0.000 0.209 77 L C 2.488 179.181 176.870 -0.294 0.000 1.083 77 L CA 1.253 55.944 54.840 -0.248 0.000 0.752 77 L CB -0.500 41.391 42.059 -0.279 0.000 0.899 77 L HN 0.402 nan 8.230 nan 0.000 0.433 78 I N -0.374 120.045 120.570 -0.252 0.000 2.179 78 I HA -0.292 3.878 4.170 0.000 0.000 0.242 78 I C 2.756 178.575 176.117 -0.498 0.000 1.088 78 I CA 1.666 62.810 61.300 -0.261 0.000 1.357 78 I CB -0.288 37.642 38.000 -0.116 0.000 1.051 78 I HN 0.348 nan 8.210 nan 0.000 0.409 79 S N 0.018 115.394 115.700 -0.540 0.000 2.447 79 S HA -0.149 4.321 4.470 0.000 0.000 0.233 79 S C 1.593 175.610 174.600 -0.972 0.000 1.006 79 S CA 0.921 58.512 58.200 -1.015 0.000 0.957 79 S CB -0.385 62.602 63.200 -0.355 0.000 0.773 79 S HN 0.491 nan 8.310 nan 0.000 0.507 80 E N 0.706 120.557 120.200 -0.582 0.000 2.489 80 E HA 0.289 4.639 4.350 0.000 0.000 0.193 80 E C 1.059 177.400 176.600 -0.431 0.000 1.057 80 E CA 0.162 56.289 56.400 -0.456 0.000 0.866 80 E CB -0.104 29.413 29.700 -0.305 0.000 0.916 80 E HN 0.703 nan 8.360 nan 0.000 0.500 81 G N 1.973 110.479 108.800 -0.491 0.000 2.147 81 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 81 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 81 G C 0.691 175.418 174.900 -0.288 0.000 1.005 81 G CA 0.532 45.418 45.100 -0.356 0.000 0.713 81 G HN 0.253 nan 8.290 nan 0.000 0.515 82 K N -0.866 119.336 120.400 -0.331 0.000 2.374 82 K HA 0.328 4.648 4.320 0.000 0.000 0.196 82 K C 0.553 176.891 176.600 -0.438 0.000 1.023 82 K CA 0.121 56.167 56.287 -0.401 0.000 1.103 82 K CB 0.758 33.027 32.500 -0.385 0.000 0.848 82 K HN 0.345 nan 8.250 nan 0.000 0.528 83 I N 1.367 121.757 120.570 -0.301 0.000 2.465 83 I HA 0.104 4.274 4.170 0.000 0.000 0.291 83 I C 0.102 176.174 176.117 -0.075 0.000 1.014 83 I CA -0.231 60.943 61.300 -0.209 0.000 1.093 83 I CB 1.847 39.712 38.000 -0.225 0.000 1.267 83 I HN -0.021 nan 8.210 nan 0.000 0.431 84 D N 4.033 124.444 120.400 0.020 0.000 2.380 84 D HA 0.136 4.776 4.640 0.000 0.000 0.212 84 D C 0.216 176.548 176.300 0.054 0.000 1.021 84 D CA 0.872 54.896 54.000 0.040 0.000 0.884 84 D CB 1.658 42.493 40.800 0.059 0.000 1.001 84 D HN 0.165 nan 8.370 nan 0.000 0.506 85 V N 1.606 121.560 119.914 0.067 0.000 2.760 85 V HA 0.336 4.456 4.120 0.000 0.000 0.309 85 V C -1.212 174.933 176.094 0.086 0.000 1.077 85 V CA -0.968 61.394 62.300 0.104 0.000 0.910 85 V CB 2.988 34.914 31.823 0.172 0.000 1.008 85 V HN -0.064 nan 8.190 nan 0.000 0.424 86 L N 5.935 127.209 121.223 0.086 0.000 2.343 86 L HA 0.674 5.014 4.340 0.000 0.000 0.278 86 L C -1.015 175.901 176.870 0.076 0.000 0.996 86 L CA -0.057 54.824 54.840 0.069 0.000 0.831 86 L CB 1.371 43.476 42.059 0.077 0.000 1.232 86 L HN 0.472 nan 8.230 nan 0.000 0.413 87 I N 6.567 127.150 120.570 0.020 0.000 2.371 87 I HA 0.266 4.437 4.170 0.000 0.000 0.282 87 I C -0.829 175.294 176.117 0.010 0.000 1.031 87 I CA -0.081 61.173 61.300 -0.076 0.000 1.180 87 I CB 0.571 38.379 38.000 -0.320 0.000 1.336 87 I HN 0.613 nan 8.210 nan 0.000 0.467 88 F N 6.627 126.577 119.950 -0.000 0.000 2.434 88 F HA 0.437 4.964 4.527 0.000 0.000 0.367 88 F C -0.527 175.447 175.800 0.290 0.000 1.093 88 F CA -0.737 57.309 58.000 0.076 0.000 1.085 88 F CB 0.793 39.851 39.000 0.096 0.000 1.322 88 F HN 0.259 nan 8.300 nan 0.000 0.452 89 F N 7.086 127.165 119.950 0.216 0.000 2.567 89 F HA 0.075 4.602 4.527 0.000 0.000 0.352 89 F C 0.403 176.119 175.800 -0.140 0.000 1.229 89 F CA -0.863 57.104 58.000 -0.056 0.000 1.228 89 F CB 0.112 39.078 39.000 -0.058 0.000 1.568 89 F HN 0.453 nan 8.300 nan 0.000 0.634 90 W N 2.359 123.400 121.300 -0.431 0.000 2.237 90 W HA 0.266 4.926 4.660 0.000 0.000 0.335 90 W C -0.571 175.859 176.519 -0.148 0.000 1.230 90 W CA -0.991 55.944 57.345 -0.684 0.000 1.253 90 W CB 0.415 29.238 29.460 -1.062 0.000 1.129 90 W HN 0.223 nan 8.180 nan 0.000 0.590 91 D N 3.887 124.502 120.400 0.358 0.000 2.339 91 D HA 0.153 4.793 4.640 0.000 0.000 0.241 91 D C -1.242 175.042 176.300 -0.027 0.000 1.183 91 D CA -2.284 51.778 54.000 0.104 0.000 0.859 91 D CB 1.403 42.352 40.800 0.250 0.000 1.067 91 D HN 0.108 nan 8.370 nan 0.000 0.484 92 P HA 0.060 nan 4.420 nan 0.000 0.249 92 P C 0.750 177.977 177.300 -0.122 0.000 1.229 92 P CA 0.263 63.138 63.100 -0.375 0.000 0.788 92 P CB 0.417 31.719 31.700 -0.662 0.000 1.072 93 L N -1.246 119.909 121.223 -0.115 0.000 3.014 93 L HA 0.352 4.692 4.340 0.000 0.000 0.263 93 L C 0.096 176.909 176.870 -0.094 0.000 1.207 93 L CA 0.019 54.800 54.840 -0.099 0.000 1.017 93 L CB -0.035 41.946 42.059 -0.130 0.000 1.360 93 L HN -0.123 nan 8.230 nan 0.000 0.560 94 N N 0.525 119.196 118.700 -0.049 0.000 2.308 94 N HA 0.470 5.210 4.740 0.000 0.000 0.283 94 N C -0.943 174.569 175.510 0.004 0.000 1.105 94 N CA -0.303 52.718 53.050 -0.049 0.000 0.840 94 N CB 2.596 41.025 38.487 -0.096 0.000 1.633 94 N HN -0.061 nan 8.380 nan 0.000 0.476 95 A N 1.128 123.945 122.820 -0.005 0.000 2.366 95 A HA 0.541 4.861 4.320 0.000 0.000 0.272 95 A C 0.235 177.803 177.584 -0.027 0.000 1.135 95 A CA -0.441 51.594 52.037 -0.004 0.000 0.804 95 A CB 0.075 19.073 19.000 -0.003 0.000 1.064 95 A HN 0.378 nan 8.150 nan 0.000 0.499 96 V N 1.764 121.635 119.914 -0.073 0.000 2.459 96 V HA 0.470 4.590 4.120 0.000 0.000 0.295 96 V C -1.670 174.375 176.094 -0.081 0.000 1.029 96 V CA -1.648 60.568 62.300 -0.140 0.000 0.874 96 V CB 1.224 32.786 31.823 -0.435 0.000 0.985 96 V HN 0.736 nan 8.190 nan 0.000 0.438 97 P HA -0.180 nan 4.420 nan 0.000 0.216 97 P C 0.799 178.168 177.300 0.115 0.000 1.150 97 P CA 1.651 64.805 63.100 0.090 0.000 0.837 97 P CB -0.210 31.566 31.700 0.128 0.000 0.786 98 H N -1.258 117.819 119.070 0.011 0.000 2.704 98 H HA 0.241 4.797 4.556 0.000 0.000 0.315 98 H C 0.742 176.096 175.328 0.043 0.000 1.117 98 H CA -0.236 55.830 56.048 0.030 0.000 1.129 98 H CB -0.935 28.855 29.762 0.046 0.000 1.439 98 H HN 0.058 nan 8.280 nan 0.000 0.528 99 D N 2.246 122.569 120.400 -0.129 0.000 2.133 99 D HA -0.115 4.525 4.640 0.000 0.000 0.195 99 D C -0.485 175.776 176.300 -0.065 0.000 0.997 99 D CA 1.073 54.995 54.000 -0.130 0.000 0.840 99 D CB -0.335 40.408 40.800 -0.094 0.000 0.947 99 D HN 0.312 nan 8.370 nan 0.000 0.452 100 P HA -0.105 nan 4.420 nan 0.000 0.216 100 P C 0.665 177.978 177.300 0.022 0.000 1.150 100 P CA 1.413 64.510 63.100 -0.003 0.000 0.837 100 P CB -0.049 31.659 31.700 0.014 0.000 0.786 101 D N -0.308 120.134 120.400 0.071 0.000 2.097 101 D HA -0.118 4.522 4.640 0.000 0.000 0.195 101 D C 2.091 178.462 176.300 0.119 0.000 0.989 101 D CA 0.879 54.945 54.000 0.110 0.000 0.827 101 D CB -1.062 39.856 40.800 0.198 0.000 0.966 101 D HN -0.044 nan 8.370 nan 0.000 0.456 102 V N 0.457 120.445 119.914 0.122 0.000 2.255 102 V HA -0.274 3.846 4.120 0.000 0.000 0.247 102 V C 2.199 178.296 176.094 0.006 0.000 1.051 102 V CA 1.695 64.092 62.300 0.161 0.000 1.018 102 V CB -0.373 31.474 31.823 0.040 0.000 0.641 102 V HN 0.067 nan 8.190 nan 0.000 0.445 103 K N 0.351 120.692 120.400 -0.098 0.000 2.097 103 K HA -0.027 4.293 4.320 0.000 0.000 0.206 103 K C 2.159 178.727 176.600 -0.053 0.000 1.049 103 K CA 1.442 57.647 56.287 -0.136 0.000 0.933 103 K CB -0.806 31.614 32.500 -0.133 0.000 0.717 103 K HN 0.483 nan 8.250 nan 0.000 0.442 104 A N 0.423 123.239 122.820 -0.007 0.000 1.898 104 A HA -0.121 4.199 4.320 0.000 0.000 0.216 104 A C 2.036 179.642 177.584 0.035 0.000 1.181 104 A CA 1.275 53.320 52.037 0.014 0.000 0.620 104 A CB -0.568 18.447 19.000 0.026 0.000 0.819 104 A HN 0.255 nan 8.150 nan 0.000 0.442 105 L N -0.216 121.044 121.223 0.062 0.000 2.046 105 L HA -0.061 4.279 4.340 0.000 0.000 0.208 105 L C 2.201 179.127 176.870 0.093 0.000 1.077 105 L CA 1.670 56.557 54.840 0.078 0.000 0.747 105 L CB -0.576 41.539 42.059 0.094 0.000 0.896 105 L HN 0.385 nan 8.230 nan 0.000 0.432 106 L N -0.798 120.476 121.223 0.084 0.000 2.141 106 L HA -0.148 4.192 4.340 0.000 0.000 0.209 106 L C 2.770 179.652 176.870 0.020 0.000 1.094 106 L CA 1.140 56.009 54.840 0.047 0.000 0.763 106 L CB -0.540 41.478 42.059 -0.069 0.000 0.908 106 L HN 0.309 nan 8.230 nan 0.000 0.437 107 R N 0.489 120.990 120.500 0.002 0.000 2.075 107 R HA -0.139 4.202 4.340 0.000 0.000 0.232 107 R C 2.308 178.616 176.300 0.014 0.000 1.126 107 R CA 1.249 57.345 56.100 -0.007 0.000 0.963 107 R CB -0.106 30.184 30.300 -0.017 0.000 0.858 107 R HN 0.336 nan 8.270 nan 0.000 0.435 108 L N 0.156 121.413 121.223 0.057 0.000 2.056 108 L HA -0.088 4.252 4.340 0.000 0.000 0.207 108 L C 2.568 179.545 176.870 0.178 0.000 1.078 108 L CA 1.210 56.127 54.840 0.130 0.000 0.749 108 L CB -0.485 41.674 42.059 0.166 0.000 0.901 108 L HN 0.321 nan 8.230 nan 0.000 0.433 109 A N -0.724 122.173 122.820 0.129 0.000 1.972 109 A HA -0.188 4.132 4.320 0.000 0.000 0.219 109 A C 2.261 179.906 177.584 0.102 0.000 1.169 109 A CA 2.215 54.330 52.037 0.130 0.000 0.635 109 A CB -0.676 18.389 19.000 0.107 0.000 0.810 109 A HN 0.395 nan 8.150 nan 0.000 0.446 110 T N -0.640 113.946 114.554 0.053 0.000 2.770 110 T HA -0.071 4.279 4.350 0.000 0.000 0.263 110 T C 1.897 176.577 174.700 -0.033 0.000 1.039 110 T CA 1.389 63.497 62.100 0.013 0.000 1.142 110 T CB -0.371 68.491 68.868 -0.010 0.000 0.868 110 T HN 0.144 nan 8.240 nan 0.000 0.435 111 V N -0.082 119.777 119.914 -0.091 0.000 2.287 111 V HA -0.164 3.956 4.120 0.000 0.000 0.248 111 V C 1.797 177.663 176.094 -0.379 0.000 1.053 111 V CA 1.412 63.545 62.300 -0.278 0.000 1.027 111 V CB -0.625 30.950 31.823 -0.413 0.000 0.646 111 V HN 0.635 nan 8.190 nan 0.000 0.447 112 W N -0.564 120.717 121.300 -0.031 0.000 3.292 112 W HA 0.247 4.907 4.660 0.000 0.000 0.263 112 W C 1.177 177.688 176.519 -0.013 0.000 1.318 112 W CA 0.190 57.517 57.345 -0.029 0.000 1.663 112 W CB -0.404 29.030 29.460 -0.042 0.000 1.114 112 W HN 0.356 nan 8.180 nan 0.000 0.706 113 N N 1.510 120.285 118.700 0.124 0.000 2.714 113 N HA -0.221 4.519 4.740 0.000 0.000 0.253 113 N C -0.636 174.943 175.510 0.116 0.000 1.024 113 N CA 1.163 54.269 53.050 0.094 0.000 0.726 113 N CB -1.451 37.076 38.487 0.067 0.000 0.908 113 N HN 0.396 nan 8.380 nan 0.000 0.542 114 I N -2.929 117.715 120.570 0.122 0.000 2.648 114 I HA 0.747 4.917 4.170 0.000 0.000 0.304 114 I C -2.078 174.100 176.117 0.102 0.000 1.009 114 I CA -2.529 58.835 61.300 0.108 0.000 1.114 114 I CB 1.614 39.673 38.000 0.098 0.000 1.293 114 I HN -0.153 nan 8.210 nan 0.000 0.449 115 P HA 0.184 nan 4.420 nan 0.000 0.267 115 P C -0.987 176.381 177.300 0.113 0.000 1.209 115 P CA -0.002 63.169 63.100 0.119 0.000 0.763 115 P CB 0.743 32.538 31.700 0.158 0.000 0.816 116 V N 2.565 122.540 119.914 0.101 0.000 2.638 116 V HA 0.748 4.868 4.120 0.000 0.000 0.306 116 V C -0.171 175.979 176.094 0.093 0.000 1.052 116 V CA -0.884 61.479 62.300 0.105 0.000 0.885 116 V CB 1.951 33.839 31.823 0.109 0.000 0.999 116 V HN 0.611 nan 8.190 nan 0.000 0.424 117 A N 2.212 125.091 122.820 0.099 0.000 2.330 117 A HA 0.740 5.060 4.320 0.000 0.000 0.313 117 A C 0.452 178.134 177.584 0.163 0.000 1.124 117 A CA 0.108 52.195 52.037 0.083 0.000 0.774 117 A CB 1.622 20.638 19.000 0.027 0.000 1.198 117 A HN 1.052 nan 8.150 nan 0.000 0.465 118 T N -1.429 113.187 114.554 0.103 0.000 3.044 118 T HA 0.284 4.634 4.350 0.000 0.000 0.260 118 T C 0.122 174.687 174.700 -0.225 0.000 1.019 118 T CA 0.217 62.373 62.100 0.094 0.000 0.921 118 T CB -0.663 68.300 68.868 0.159 0.000 1.053 118 T HN 0.858 nan 8.240 nan 0.000 0.533 119 N N -0.881 117.617 118.700 -0.338 0.000 2.708 119 N HA 0.370 5.110 4.740 0.000 0.000 0.257 119 N C 0.489 175.620 175.510 -0.631 0.000 1.373 119 N CA -0.887 51.731 53.050 -0.720 0.000 0.843 119 N CB 1.150 39.361 38.487 -0.460 0.000 1.503 119 N HN -0.183 nan 8.380 nan 0.000 0.504 120 V N 0.193 119.679 119.914 -0.713 0.000 2.332 120 V HA -0.230 3.890 4.120 0.000 0.000 0.248 120 V C 2.463 178.510 176.094 -0.079 0.000 1.055 120 V CA 2.745 64.862 62.300 -0.304 0.000 1.038 120 V CB -1.396 30.341 31.823 -0.142 0.000 0.651 120 V HN 0.878 nan 8.190 nan 0.000 0.450 121 A N -0.150 122.625 122.820 -0.075 0.000 1.908 121 A HA -0.248 4.072 4.320 0.000 0.000 0.218 121 A C 2.394 180.029 177.584 0.085 0.000 1.181 121 A CA 2.644 54.708 52.037 0.045 0.000 0.627 121 A CB -0.988 17.990 19.000 -0.036 0.000 0.818 121 A HN 0.525 nan 8.150 nan 0.000 0.445 122 T N 0.048 114.577 114.554 -0.040 0.000 2.857 122 T HA 0.103 4.453 4.350 0.000 0.000 0.266 122 T C 2.196 176.936 174.700 0.066 0.000 1.048 122 T CA 1.250 63.342 62.100 -0.014 0.000 1.139 122 T CB -0.357 68.478 68.868 -0.054 0.000 0.874 122 T HN 0.588 nan 8.240 nan 0.000 0.455 123 A N 2.086 124.901 122.820 -0.009 0.000 1.877 123 A HA -0.148 4.172 4.320 0.000 0.000 0.216 123 A C 2.137 179.817 177.584 0.159 0.000 1.186 123 A CA 1.656 53.637 52.037 -0.094 0.000 0.620 123 A CB -0.670 17.958 19.000 -0.621 0.000 0.822 123 A HN 0.301 nan 8.150 nan 0.000 0.443 124 D N -0.927 119.639 120.400 0.276 0.000 2.097 124 D HA -0.122 4.518 4.640 0.000 0.000 0.195 124 D C 1.589 178.012 176.300 0.204 0.000 0.989 124 D CA 1.099 55.295 54.000 0.325 0.000 0.827 124 D CB -0.422 40.576 40.800 0.330 0.000 0.966 124 D HN 0.421 nan 8.370 nan 0.000 0.456 125 F N 0.694 120.677 119.950 0.055 0.000 2.171 125 F HA -0.068 4.459 4.527 0.000 0.000 0.300 125 F C 2.386 178.195 175.800 0.016 0.000 1.090 125 F CA 0.646 58.665 58.000 0.032 0.000 1.293 125 F CB -0.271 38.742 39.000 0.022 0.000 1.013 125 F HN -0.039 nan 8.300 nan 0.000 0.486 126 I N -0.687 119.995 120.570 0.187 0.000 2.193 126 I HA -0.275 3.895 4.170 0.000 0.000 0.240 126 I C 2.449 178.494 176.117 -0.120 0.000 1.084 126 I CA 1.229 62.583 61.300 0.090 0.000 1.365 126 I CB -0.356 37.701 38.000 0.095 0.000 1.064 126 I HN 0.033 nan 8.210 nan 0.000 0.410 127 I N 0.358 120.759 120.570 -0.283 0.000 2.454 127 I HA -0.303 3.867 4.170 0.000 0.000 0.254 127 I C 2.096 178.008 176.117 -0.343 0.000 1.156 127 I CA 1.488 62.354 61.300 -0.723 0.000 1.433 127 I CB 0.018 37.754 38.000 -0.439 0.000 1.082 127 I HN 0.319 nan 8.210 nan 0.000 0.432 128 Q N -0.479 119.251 119.800 -0.116 0.000 2.425 128 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 128 Q C 0.844 176.833 176.000 -0.018 0.000 0.933 128 Q CA -0.137 55.634 55.803 -0.053 0.000 0.939 128 Q CB 0.365 29.053 28.738 -0.082 0.000 1.044 128 Q HN 0.279 nan 8.270 nan 0.000 0.513 129 S N 1.396 117.108 115.700 0.020 0.000 2.549 129 S HA 0.049 4.519 4.470 0.000 0.000 0.283 129 S C -1.422 173.257 174.600 0.131 0.000 1.320 129 S CA -1.451 56.792 58.200 0.072 0.000 1.058 129 S CB 0.694 63.969 63.200 0.124 0.000 0.882 129 S HN 0.098 nan 8.310 nan 0.000 0.498 130 P HA -0.168 nan 4.420 nan 0.000 0.216 130 P C 0.472 177.936 177.300 0.274 0.000 1.153 130 P CA 1.647 64.820 63.100 0.122 0.000 0.858 130 P CB -0.230 31.483 31.700 0.022 0.000 0.789 131 H N -2.668 116.483 119.070 0.136 0.000 2.556 131 H HA 0.057 4.613 4.556 0.000 0.000 0.273 131 H C 1.480 176.902 175.328 0.157 0.000 1.030 131 H CA -0.469 55.653 56.048 0.124 0.000 1.156 131 H CB -0.515 29.304 29.762 0.096 0.000 1.326 131 H HN 0.071 nan 8.280 nan 0.000 0.609 132 F N 1.391 121.446 119.950 0.175 0.000 2.325 132 F HA -0.089 4.438 4.527 0.000 0.000 0.299 132 F C 1.342 177.225 175.800 0.139 0.000 1.090 132 F CA 0.941 59.012 58.000 0.119 0.000 1.392 132 F CB 0.236 39.289 39.000 0.089 0.000 1.053 132 F HN 0.094 nan 8.300 nan 0.000 0.521 133 N N 0.212 119.016 118.700 0.173 0.000 2.203 133 N HA 0.048 4.789 4.740 0.000 0.000 0.207 133 N C -0.717 174.820 175.510 0.046 0.000 1.130 133 N CA 0.207 53.328 53.050 0.119 0.000 0.861 133 N CB 0.169 38.768 38.487 0.186 0.000 1.005 133 N HN 0.283 nan 8.380 nan 0.000 0.507 134 D N 0.136 120.550 120.400 0.024 0.000 2.449 134 D HA 0.388 5.028 4.640 0.000 0.000 0.250 134 D C -0.136 176.126 176.300 -0.064 0.000 1.050 134 D CA -0.667 53.310 54.000 -0.038 0.000 1.024 134 D CB 1.035 41.769 40.800 -0.110 0.000 1.218 134 D HN -0.087 nan 8.370 nan 0.000 0.566 135 A N 0.482 123.256 122.820 -0.077 0.000 2.347 135 A HA 0.480 4.800 4.320 0.000 0.000 0.287 135 A C -0.180 177.357 177.584 -0.079 0.000 1.199 135 A CA -0.372 51.629 52.037 -0.059 0.000 0.851 135 A CB -0.056 18.918 19.000 -0.044 0.000 1.118 135 A HN 0.276 nan 8.150 nan 0.000 0.525 136 V N 3.049 122.940 119.914 -0.039 0.000 2.547 136 V HA 0.309 4.429 4.120 0.000 0.000 0.299 136 V C -0.541 175.562 176.094 0.015 0.000 1.040 136 V CA -0.734 61.558 62.300 -0.013 0.000 0.913 136 V CB 1.904 33.756 31.823 0.049 0.000 0.992 136 V HN 0.843 nan 8.190 nan 0.000 0.449 137 D N 3.664 124.079 120.400 0.025 0.000 2.280 137 D HA 0.572 5.212 4.640 0.000 0.000 0.236 137 D C -0.239 176.093 176.300 0.053 0.000 1.082 137 D CA 0.016 54.037 54.000 0.035 0.000 0.834 137 D CB 1.253 42.070 40.800 0.029 0.000 1.100 137 D HN 0.583 nan 8.370 nan 0.000 0.486 138 I N -1.088 119.517 120.570 0.059 0.000 2.693 138 I HA 0.476 4.646 4.170 0.000 0.000 0.303 138 I C -0.993 175.165 176.117 0.068 0.000 1.025 138 I CA -1.136 60.205 61.300 0.068 0.000 1.086 138 I CB 1.553 39.600 38.000 0.079 0.000 1.268 138 I HN -0.096 nan 8.210 nan 0.000 0.440 139 L N 5.754 127.014 121.223 0.062 0.000 2.290 139 L HA 0.548 4.889 4.340 0.000 0.000 0.284 139 L C -0.068 176.840 176.870 0.064 0.000 1.078 139 L CA -0.183 54.690 54.840 0.054 0.000 0.815 139 L CB 0.761 42.841 42.059 0.035 0.000 1.162 139 L HN 0.687 nan 8.230 nan 0.000 0.435 140 I N 2.311 122.930 120.570 0.081 0.000 2.828 140 I HA 0.640 4.810 4.170 0.000 0.000 0.302 140 I C -2.606 173.534 176.117 0.039 0.000 1.101 140 I CA -2.377 58.985 61.300 0.104 0.000 1.031 140 I CB 2.332 40.501 38.000 0.281 0.000 1.231 140 I HN 0.344 nan 8.210 nan 0.000 0.427 141 P HA -0.020 nan 4.420 nan 0.000 0.266 141 P C -0.928 176.396 177.300 0.040 0.000 1.195 141 P CA 0.214 63.233 63.100 -0.135 0.000 0.768 141 P CB 0.535 31.992 31.700 -0.403 0.000 0.838 142 D N 2.052 122.490 120.400 0.064 0.000 2.453 142 D HA -0.009 4.631 4.640 0.000 0.000 0.223 142 D C 0.911 177.322 176.300 0.185 0.000 1.183 142 D CA -0.442 53.637 54.000 0.132 0.000 0.933 142 D CB -0.476 40.376 40.800 0.088 0.000 1.038 142 D HN 0.263 nan 8.370 nan 0.000 0.513 143 Y N 3.513 123.906 120.300 0.156 0.000 2.165 143 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 143 Y C 2.435 178.475 175.900 0.234 0.000 1.155 143 Y CA 3.001 61.234 58.100 0.221 0.000 1.164 143 Y CB -0.408 38.216 38.460 0.275 0.000 0.978 143 Y HN 0.493 nan 8.280 nan 0.000 0.513 144 Q N 0.250 120.152 119.800 0.171 0.000 2.045 144 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 144 Q C 2.398 178.384 176.000 -0.023 0.000 0.991 144 Q CA 3.206 59.044 55.803 0.058 0.000 0.851 144 Q CB -1.595 27.201 28.738 0.097 0.000 0.911 144 Q HN 0.646 nan 8.270 nan 0.000 0.418 145 R N -0.533 119.980 120.500 0.021 0.000 2.096 145 R HA -0.089 4.251 4.340 0.000 0.000 0.235 145 R C 2.161 178.444 176.300 -0.028 0.000 1.127 145 R CA 1.922 58.022 56.100 0.001 0.000 0.968 145 R CB -1.580 28.737 30.300 0.029 0.000 0.861 145 R HN 0.934 nan 8.270 nan 0.000 0.440 146 Y N 0.455 120.665 120.300 -0.151 0.000 2.133 146 Y HA -0.097 4.454 4.550 0.000 0.000 0.287 146 Y C 2.120 177.870 175.900 -0.249 0.000 1.134 146 Y CA 1.811 59.800 58.100 -0.185 0.000 1.133 146 Y CB -0.412 37.935 38.460 -0.188 0.000 0.987 146 Y HN 0.177 nan 8.280 nan 0.000 0.502 147 L N 1.034 121.941 121.223 -0.526 0.000 2.083 147 L HA -0.040 4.300 4.340 0.000 0.000 0.209 147 L C 2.486 179.150 176.870 -0.344 0.000 1.083 147 L CA 2.055 56.558 54.840 -0.562 0.000 0.752 147 L CB -1.332 40.428 42.059 -0.499 0.000 0.899 147 L HN 0.334 nan 8.230 nan 0.000 0.433 148 A N -0.954 121.728 122.820 -0.230 0.000 1.940 148 A HA -0.240 4.080 4.320 0.000 0.000 0.219 148 A C 1.979 179.471 177.584 -0.153 0.000 1.176 148 A CA 1.997 53.947 52.037 -0.144 0.000 0.631 148 A CB -0.784 18.163 19.000 -0.089 0.000 0.814 148 A HN 0.511 nan 8.150 nan 0.000 0.446 149 D N -0.846 119.437 120.400 -0.195 0.000 2.183 149 D HA -0.055 4.586 4.640 0.000 0.000 0.203 149 D C 2.217 178.398 176.300 -0.198 0.000 0.969 149 D CA 0.655 54.552 54.000 -0.171 0.000 0.842 149 D CB -0.165 40.539 40.800 -0.160 0.000 0.957 149 D HN 0.314 nan 8.370 nan 0.000 0.484 150 R N -0.010 120.310 120.500 -0.299 0.000 2.115 150 R HA 0.050 4.391 4.340 0.000 0.000 0.226 150 R C 1.632 177.835 176.300 -0.161 0.000 1.100 150 R CA 0.514 56.457 56.100 -0.262 0.000 0.980 150 R CB -0.213 29.864 30.300 -0.372 0.000 0.875 150 R HN 0.293 nan 8.270 nan 0.000 0.445 151 L N 0.958 122.093 121.223 -0.146 0.000 2.653 151 L HA 0.150 4.490 4.340 0.000 0.000 0.231 151 L C 1.240 178.066 176.870 -0.072 0.000 1.153 151 L CA -0.160 54.625 54.840 -0.093 0.000 0.933 151 L CB -0.421 41.590 42.059 -0.080 0.000 1.175 151 L HN 0.011 nan 8.230 nan 0.000 0.473 152 K N 0.000 120.353 120.400 -0.078 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543