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_C 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 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N 4.505 124.718 120.200 0.021 0.000 2.373 2 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 2 E C -1.033 175.575 176.600 0.013 0.000 1.032 2 E CA -0.096 56.315 56.400 0.018 0.000 0.889 2 E CB 1.266 30.981 29.700 0.026 0.000 0.984 2 E HN 0.520 nan 8.360 nan 0.000 0.425 3 L N 1.070 122.300 121.223 0.012 0.000 2.303 3 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 3 L C 0.437 177.326 176.870 0.032 0.000 1.011 3 L CA -0.606 54.242 54.840 0.013 0.000 0.818 3 L CB 2.018 44.079 42.059 0.003 0.000 1.326 3 L HN 0.502 nan 8.230 nan 0.000 0.435 4 T N -0.982 113.599 114.554 0.046 0.000 2.654 4 T HA 0.619 4.969 4.350 -0.000 0.000 0.289 4 T C -1.013 173.721 174.700 0.057 0.000 1.062 4 T CA -0.090 62.043 62.100 0.054 0.000 1.041 4 T CB 1.989 70.902 68.868 0.074 0.000 1.417 4 T HN 0.843 nan 8.240 nan 0.000 0.510 5 T N -0.386 114.201 114.554 0.055 0.000 2.916 5 T HA 0.814 5.164 4.350 -0.000 0.000 0.292 5 T C -0.796 173.936 174.700 0.053 0.000 1.055 5 T CA -0.881 61.249 62.100 0.050 0.000 1.009 5 T CB 1.852 70.739 68.868 0.033 0.000 1.118 5 T HN 0.878 nan 8.240 nan 0.000 0.497 6 R N 0.250 120.779 120.500 0.048 0.000 2.740 6 R HA 0.628 4.968 4.340 -0.000 0.000 0.273 6 R C -1.592 174.721 176.300 0.023 0.000 0.998 6 R CA -0.600 55.522 56.100 0.037 0.000 0.900 6 R CB 2.002 32.331 30.300 0.048 0.000 1.223 6 R HN 0.706 nan 8.270 nan 0.000 0.466 7 T N 4.531 119.092 114.554 0.011 0.000 2.758 7 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 7 T C -0.075 174.628 174.700 0.004 0.000 0.981 7 T CA -0.612 61.490 62.100 0.003 0.000 0.965 7 T CB 0.640 69.507 68.868 -0.002 0.000 0.927 7 T HN 0.323 nan 8.240 nan 0.000 0.448 8 L N 6.518 127.741 121.223 0.000 0.000 2.360 8 L HA 0.297 4.637 4.340 -0.000 0.000 0.276 8 L C -1.698 175.170 176.870 -0.004 0.000 1.121 8 L CA -1.981 52.859 54.840 0.001 0.000 0.845 8 L CB 0.247 42.298 42.059 -0.013 0.000 1.143 8 L HN 0.312 nan 8.230 nan 0.000 0.452 9 P HA 0.007 nan 4.420 nan 0.000 0.271 9 P C 0.220 177.512 177.300 -0.013 0.000 1.233 9 P CA -0.228 62.878 63.100 0.010 0.000 0.789 9 P CB 0.989 32.714 31.700 0.041 0.000 0.951 10 A N 2.663 125.478 122.820 -0.009 0.000 1.902 10 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 10 A C 1.515 179.105 177.584 0.010 0.000 1.181 10 A CA 1.154 53.191 52.037 0.001 0.000 0.623 10 A CB -0.625 18.376 19.000 0.001 0.000 0.818 10 A HN 0.482 nan 8.150 nan 0.000 0.443 11 R N 1.380 121.860 120.500 -0.033 0.000 2.248 11 R HA 0.165 4.505 4.340 -0.000 0.000 0.337 11 R C -0.667 175.607 176.300 -0.044 0.000 1.106 11 R CA -0.236 55.825 56.100 -0.065 0.000 0.959 11 R CB 0.348 30.567 30.300 -0.135 0.000 1.075 11 R HN 0.289 nan 8.270 nan 0.000 0.480 12 K N 2.534 123.030 120.400 0.159 0.000 2.154 12 K HA 0.146 4.466 4.320 -0.000 0.000 0.264 12 K C -0.410 176.113 176.600 -0.128 0.000 1.008 12 K CA -0.478 55.759 56.287 -0.083 0.000 0.937 12 K CB 1.002 33.297 32.500 -0.342 0.000 1.002 12 K HN 0.529 nan 8.250 nan 0.000 0.469 13 H N 1.100 120.214 119.070 0.073 0.000 2.641 13 H HA 0.337 4.893 4.556 -0.000 0.000 0.295 13 H C -0.342 175.057 175.328 0.118 0.000 1.070 13 H CA -0.274 55.881 56.048 0.178 0.000 1.257 13 H CB 0.195 30.010 29.762 0.089 0.000 1.393 13 H HN 0.276 nan 8.280 nan 0.000 0.464 14 I N 2.277 123.013 120.570 0.278 0.000 2.377 14 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 14 I C 0.130 176.389 176.117 0.237 0.000 0.987 14 I CA -0.859 60.562 61.300 0.202 0.000 1.185 14 I CB 1.580 39.693 38.000 0.188 0.000 1.341 14 I HN 0.561 nan 8.210 nan 0.000 0.455 15 A N 7.806 130.699 122.820 0.123 0.000 2.276 15 A HA 0.798 5.118 4.320 -0.000 0.000 0.316 15 A C -0.680 176.920 177.584 0.027 0.000 1.229 15 A CA -0.443 51.641 52.037 0.079 0.000 0.851 15 A CB 0.457 19.445 19.000 -0.021 0.000 1.165 15 A HN 0.705 nan 8.150 nan 0.000 0.513 16 L N 3.446 124.680 121.223 0.019 0.000 2.319 16 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 16 L C -0.993 175.832 176.870 -0.075 0.000 1.005 16 L CA -0.686 54.130 54.840 -0.040 0.000 0.828 16 L CB 1.708 43.772 42.059 0.007 0.000 1.227 16 L HN 0.432 nan 8.230 nan 0.000 0.415 17 V N 2.011 121.853 119.914 -0.121 0.000 2.760 17 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 17 V C -0.403 175.727 176.094 0.061 0.000 1.077 17 V CA -0.560 61.667 62.300 -0.122 0.000 0.910 17 V CB 1.841 33.364 31.823 -0.500 0.000 1.008 17 V HN 0.820 nan 8.190 nan 0.000 0.424 18 A N 2.365 125.262 122.820 0.129 0.000 2.488 18 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 18 A C -0.974 176.796 177.584 0.311 0.000 1.044 18 A CA -0.590 51.583 52.037 0.226 0.000 0.693 18 A CB 1.029 20.125 19.000 0.160 0.000 1.272 18 A HN 0.965 nan 8.150 nan 0.000 0.402 19 H N 0.705 119.983 119.070 0.347 0.000 2.547 19 H HA 0.107 4.663 4.556 -0.000 0.000 0.362 19 H C 0.277 175.727 175.328 0.203 0.000 1.181 19 H CA -0.621 55.602 56.048 0.293 0.000 1.376 19 H CB 1.044 30.984 29.762 0.297 0.000 1.488 19 H HN 0.773 nan 8.280 nan 0.000 0.583 20 D N 0.958 121.527 120.400 0.283 0.000 2.157 20 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 20 D C 1.547 177.857 176.300 0.017 0.000 1.004 20 D CA 1.763 55.819 54.000 0.093 0.000 0.854 20 D CB -0.287 40.500 40.800 -0.021 0.000 0.936 20 D HN 0.618 nan 8.370 nan 0.000 0.446 21 H N -1.607 117.544 119.070 0.135 0.000 2.546 21 H HA 0.111 4.667 4.556 -0.000 0.000 0.277 21 H C 1.464 176.848 175.328 0.092 0.000 1.004 21 H CA 0.551 56.654 56.048 0.091 0.000 1.231 21 H CB 0.135 29.933 29.762 0.061 0.000 1.382 21 H HN 0.177 nan 8.280 nan 0.000 0.580 22 C N -0.505 118.930 119.300 0.225 0.000 3.183 22 C HA 0.156 4.616 4.460 -0.000 0.000 0.285 22 C C 2.053 177.183 174.990 0.233 0.000 1.313 22 C CA -0.575 58.566 59.018 0.205 0.000 1.711 22 C CB -0.114 27.755 27.740 0.215 0.000 2.135 22 C HN 0.495 nan 8.230 nan 0.000 0.651 23 K N 1.421 121.929 120.400 0.181 0.000 2.057 23 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 23 K C 2.644 179.331 176.600 0.146 0.000 1.049 23 K CA 2.040 58.419 56.287 0.152 0.000 0.931 23 K CB -0.189 32.376 32.500 0.108 0.000 0.714 23 K HN 0.588 nan 8.250 nan 0.000 0.440 24 Q N 0.607 120.482 119.800 0.126 0.000 2.084 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 24 Q C 1.978 178.075 176.000 0.162 0.000 0.978 24 Q CA 1.758 57.633 55.803 0.118 0.000 0.844 24 Q CB -0.563 28.229 28.738 0.090 0.000 0.898 24 Q HN 0.168 nan 8.270 nan 0.000 0.426 25 M N -0.026 119.688 119.600 0.191 0.000 2.080 25 M HA -0.036 4.444 4.480 -0.000 0.000 0.260 25 M C 2.258 178.794 176.300 0.393 0.000 1.068 25 M CA 1.431 56.878 55.300 0.245 0.000 1.109 25 M CB -0.921 31.790 32.600 0.185 0.000 1.342 25 M HN 0.522 nan 8.290 nan 0.000 0.405 26 L N -0.139 121.326 121.223 0.404 0.000 2.093 26 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 26 L C 2.188 179.222 176.870 0.273 0.000 1.085 26 L CA 1.466 56.468 54.840 0.269 0.000 0.755 26 L CB -0.482 41.565 42.059 -0.021 0.000 0.904 26 L HN 0.182 nan 8.230 nan 0.000 0.435 27 M N -0.972 118.752 119.600 0.205 0.000 2.065 27 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 27 M C 2.436 178.842 176.300 0.178 0.000 1.069 27 M CA 1.937 57.333 55.300 0.161 0.000 1.110 27 M CB -1.438 31.232 32.600 0.117 0.000 1.328 27 M HN 0.283 nan 8.290 nan 0.000 0.405 28 S N -0.553 115.264 115.700 0.195 0.000 2.359 28 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 28 S C 1.504 176.242 174.600 0.229 0.000 1.035 28 S CA 1.443 59.746 58.200 0.173 0.000 1.018 28 S CB -0.597 62.706 63.200 0.170 0.000 0.876 28 S HN 0.625 nan 8.310 nan 0.000 0.448 29 W N 2.203 123.604 121.300 0.168 0.000 2.335 29 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 29 W C 2.039 178.714 176.519 0.261 0.000 1.213 29 W CA 1.215 58.711 57.345 0.251 0.000 1.274 29 W CB -0.608 29.007 29.460 0.258 0.000 1.148 29 W HN 0.007 nan 8.180 nan 0.000 0.498 30 V N 0.612 120.715 119.914 0.315 0.000 2.295 30 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 30 V C 2.118 178.198 176.094 -0.025 0.000 1.049 30 V CA 2.443 64.803 62.300 0.100 0.000 1.024 30 V CB -0.897 31.035 31.823 0.181 0.000 0.648 30 V HN 0.178 nan 8.190 nan 0.000 0.447 31 E N -0.350 119.858 120.200 0.013 0.000 2.110 31 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 31 E C 2.443 178.979 176.600 -0.106 0.000 0.988 31 E CA 1.097 57.480 56.400 -0.028 0.000 0.804 31 E CB -0.104 29.598 29.700 0.002 0.000 0.745 31 E HN 0.492 nan 8.360 nan 0.000 0.458 32 R N -0.460 119.941 120.500 -0.165 0.000 2.235 32 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 32 R C 1.091 177.043 176.300 -0.580 0.000 1.059 32 R CA 0.730 56.630 56.100 -0.333 0.000 0.997 32 R CB 0.101 30.185 30.300 -0.360 0.000 0.884 32 R HN 0.321 nan 8.270 nan 0.000 0.462 33 H N -0.734 118.100 119.070 -0.394 0.000 2.592 33 H HA 0.079 4.635 4.556 -0.000 0.000 0.279 33 H C 1.303 176.467 175.328 -0.273 0.000 1.089 33 H CA -0.125 55.662 56.048 -0.435 0.000 1.150 33 H CB 0.789 30.051 29.762 -0.834 0.000 1.575 33 H HN 0.263 nan 8.280 nan 0.000 0.547 34 Q N 1.839 121.568 119.800 -0.118 0.000 2.062 34 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 34 Q C -0.865 175.116 176.000 -0.031 0.000 0.996 34 Q CA 1.863 57.632 55.803 -0.057 0.000 0.859 34 Q CB -0.364 28.345 28.738 -0.049 0.000 0.920 34 Q HN 0.269 nan 8.270 nan 0.000 0.415 35 P HA -0.188 nan 4.420 nan 0.000 0.216 35 P C 1.159 178.463 177.300 0.006 0.000 1.150 35 P CA 1.024 64.108 63.100 -0.026 0.000 0.843 35 P CB -0.093 31.581 31.700 -0.044 0.000 0.787 36 L N -1.378 119.856 121.223 0.018 0.000 2.162 36 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 36 L C 2.078 179.070 176.870 0.204 0.000 1.086 36 L CA 1.538 56.435 54.840 0.095 0.000 0.778 36 L CB -1.357 40.741 42.059 0.065 0.000 0.928 36 L HN -0.134 nan 8.230 nan 0.000 0.446 37 L N -0.664 120.639 121.223 0.134 0.000 2.201 37 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 37 L C 2.289 179.259 176.870 0.167 0.000 1.105 37 L CA 0.875 55.832 54.840 0.196 0.000 0.775 37 L CB -0.453 41.660 42.059 0.090 0.000 0.913 37 L HN 0.346 nan 8.230 nan 0.000 0.440 38 E N -0.100 120.149 120.200 0.082 0.000 2.333 38 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 38 E C 1.804 178.407 176.600 0.004 0.000 1.007 38 E CA 0.661 57.081 56.400 0.034 0.000 0.845 38 E CB 0.134 29.838 29.700 0.007 0.000 0.766 38 E HN 0.528 nan 8.360 nan 0.000 0.507 39 Q N -0.895 118.898 119.800 -0.010 0.000 2.392 39 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 39 Q C 0.161 175.954 176.000 -0.345 0.000 0.917 39 Q CA 0.278 55.977 55.803 -0.173 0.000 0.939 39 Q CB 0.491 29.089 28.738 -0.234 0.000 1.063 39 Q HN 0.242 nan 8.270 nan 0.000 0.516 40 H N -1.341 117.738 119.070 0.015 0.000 2.771 40 H HA 0.397 4.953 4.556 -0.000 0.000 0.344 40 H C -0.655 174.648 175.328 -0.041 0.000 1.260 40 H CA -0.925 55.110 56.048 -0.022 0.000 1.276 40 H CB 1.347 31.128 29.762 0.032 0.000 1.881 40 H HN -0.205 nan 8.280 nan 0.000 0.615 41 V N 2.835 122.787 119.914 0.063 0.000 2.383 41 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 41 V C 0.293 176.431 176.094 0.073 0.000 1.036 41 V CA -0.527 61.776 62.300 0.006 0.000 0.889 41 V CB 0.720 32.544 31.823 0.003 0.000 0.985 41 V HN 0.297 nan 8.190 nan 0.000 0.459 42 L N 5.655 126.847 121.223 -0.051 0.000 2.309 42 L HA 0.629 4.969 4.340 -0.000 0.000 0.282 42 L C -0.926 175.827 176.870 -0.195 0.000 1.036 42 L CA -0.507 54.333 54.840 -0.001 0.000 0.806 42 L CB 1.123 43.195 42.059 0.023 0.000 1.220 42 L HN 0.518 nan 8.230 nan 0.000 0.429 43 Y N 1.166 121.492 120.300 0.044 0.000 2.576 43 Y HA 0.837 5.387 4.550 -0.000 0.000 0.346 43 Y C 0.103 176.002 175.900 -0.002 0.000 1.018 43 Y CA -0.746 57.366 58.100 0.019 0.000 1.050 43 Y CB 2.327 40.795 38.460 0.013 0.000 1.280 43 Y HN 0.666 nan 8.280 nan 0.000 0.474 44 A N -0.026 122.878 122.820 0.141 0.000 2.566 44 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 44 A C -0.777 176.823 177.584 0.027 0.000 1.071 44 A CA -0.701 51.368 52.037 0.054 0.000 0.658 44 A CB 0.415 19.436 19.000 0.035 0.000 1.285 44 A HN 0.693 nan 8.150 nan 0.000 0.427 45 T N -0.581 113.968 114.554 -0.009 0.000 2.828 45 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 45 T C 1.625 176.330 174.700 0.008 0.000 1.019 45 T CA 0.202 62.295 62.100 -0.011 0.000 1.031 45 T CB 0.830 69.682 68.868 -0.027 0.000 1.001 45 T HN 1.860 nan 8.240 nan 0.000 0.531 46 G N 1.288 110.092 108.800 0.006 0.000 2.764 46 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 46 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 46 G C 1.482 176.391 174.900 0.016 0.000 1.259 46 G CA 1.784 46.890 45.100 0.009 0.000 0.793 46 G HN 0.812 nan 8.290 nan 0.000 0.633 47 T N 0.372 114.940 114.554 0.024 0.000 2.708 47 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 47 T C 2.549 177.271 174.700 0.037 0.000 1.037 47 T CA 1.912 64.031 62.100 0.031 0.000 1.146 47 T CB -0.782 68.111 68.868 0.041 0.000 0.865 47 T HN 0.323 nan 8.240 nan 0.000 0.435 48 T N 1.466 116.047 114.554 0.045 0.000 2.652 48 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 48 T C 2.329 177.049 174.700 0.033 0.000 1.039 48 T CA 1.521 63.648 62.100 0.045 0.000 1.153 48 T CB -1.074 67.818 68.868 0.040 0.000 0.863 48 T HN 0.541 nan 8.240 nan 0.000 0.428 49 G N 1.951 110.766 108.800 0.025 0.000 2.469 49 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 49 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 49 G C 1.647 176.558 174.900 0.017 0.000 1.150 49 G CA 0.788 45.900 45.100 0.021 0.000 0.763 49 G HN 0.436 nan 8.290 nan 0.000 0.561 50 N N 0.220 118.930 118.700 0.017 0.000 2.188 50 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 50 N C 2.347 177.868 175.510 0.018 0.000 1.018 50 N CA 0.715 53.773 53.050 0.014 0.000 0.858 50 N CB -0.128 38.366 38.487 0.012 0.000 0.989 50 N HN 0.293 nan 8.380 nan 0.000 0.426 51 L N 0.776 122.014 121.223 0.025 0.000 2.093 51 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 51 L C 2.271 179.160 176.870 0.032 0.000 1.085 51 L CA 0.705 55.562 54.840 0.029 0.000 0.755 51 L CB -0.295 41.786 42.059 0.037 0.000 0.904 51 L HN 0.091 nan 8.230 nan 0.000 0.435 52 I N -0.207 120.383 120.570 0.035 0.000 2.142 52 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 52 I C 2.794 178.927 176.117 0.026 0.000 1.078 52 I CA 1.727 63.049 61.300 0.038 0.000 1.343 52 I CB -0.228 37.799 38.000 0.044 0.000 1.046 52 I HN 0.338 nan 8.210 nan 0.000 0.405 53 S N 1.041 116.751 115.700 0.017 0.000 2.402 53 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 53 S C 2.403 177.008 174.600 0.008 0.000 1.021 53 S CA 1.111 59.315 58.200 0.008 0.000 0.974 53 S CB -0.784 62.416 63.200 -0.001 0.000 0.800 53 S HN 0.462 nan 8.310 nan 0.000 0.484 54 R N 1.148 121.655 120.500 0.011 0.000 2.148 54 R HA 0.454 4.794 4.340 -0.000 0.000 0.227 54 R C 2.446 178.753 176.300 0.011 0.000 1.103 54 R CA 1.543 57.649 56.100 0.010 0.000 0.983 54 R CB -1.561 28.746 30.300 0.011 0.000 0.874 54 R HN 0.747 nan 8.270 nan 0.000 0.451 55 A N -0.028 122.801 122.820 0.016 0.000 2.014 55 A HA 0.041 4.361 4.320 -0.000 0.000 0.210 55 A C 2.382 179.975 177.584 0.014 0.000 1.188 55 A CA 1.746 53.794 52.037 0.017 0.000 0.731 55 A CB -0.013 19.003 19.000 0.026 0.000 0.858 55 A HN 0.609 nan 8.150 nan 0.000 0.464 56 T N -5.433 109.129 114.554 0.014 0.000 3.014 56 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 56 T C 1.499 176.201 174.700 0.003 0.000 1.060 56 T CA 1.200 63.305 62.100 0.009 0.000 1.040 56 T CB 0.283 69.159 68.868 0.013 0.000 0.971 56 T HN 1.615 nan 8.240 nan 0.000 0.497 57 G N 1.550 110.351 108.800 0.003 0.000 2.184 57 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 57 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 57 G C 0.106 175.003 174.900 -0.005 0.000 0.975 57 G CA 0.509 45.608 45.100 -0.002 0.000 0.642 57 G HN 0.607 nan 8.290 nan 0.000 0.536 58 M N 0.545 120.144 119.600 -0.001 0.000 2.207 58 M HA 0.150 4.630 4.480 -0.000 0.000 0.311 58 M C 0.885 177.178 176.300 -0.012 0.000 1.127 58 M CA -0.062 55.236 55.300 -0.004 0.000 1.181 58 M CB 0.350 32.953 32.600 0.006 0.000 1.409 58 M HN 0.292 nan 8.290 nan 0.000 0.461 59 N N 1.572 120.258 118.700 -0.022 0.000 2.414 59 N HA 0.325 5.065 4.740 -0.000 0.000 0.256 59 N C -1.981 173.494 175.510 -0.058 0.000 1.029 59 N CA -0.270 52.757 53.050 -0.039 0.000 0.948 59 N CB 0.787 39.246 38.487 -0.047 0.000 1.102 59 N HN 0.306 nan 8.380 nan 0.000 0.496 60 V N 3.711 123.590 119.914 -0.058 0.000 2.487 60 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 60 V C -0.028 176.007 176.094 -0.098 0.000 1.028 60 V CA -1.109 61.146 62.300 -0.075 0.000 0.860 60 V CB 1.591 33.398 31.823 -0.026 0.000 0.991 60 V HN 0.652 nan 8.190 nan 0.000 0.427 61 N N 3.932 122.520 118.700 -0.187 0.000 2.508 61 N HA 0.313 5.053 4.740 -0.000 0.000 0.253 61 N C 0.124 175.621 175.510 -0.022 0.000 1.145 61 N CA 0.026 52.983 53.050 -0.155 0.000 0.973 61 N CB 1.556 39.822 38.487 -0.368 0.000 1.305 61 N HN 0.842 nan 8.380 nan 0.000 0.506 62 A N 3.721 126.537 122.820 -0.005 0.000 2.362 62 A HA 0.412 4.732 4.320 -0.000 0.000 0.276 62 A C 0.857 178.457 177.584 0.027 0.000 1.153 62 A CA -0.371 51.676 52.037 0.018 0.000 0.813 62 A CB 0.613 19.617 19.000 0.007 0.000 1.081 62 A HN 0.492 nan 8.150 nan 0.000 0.507 63 M N 1.819 121.440 119.600 0.033 0.000 2.416 63 M HA 0.435 4.915 4.480 -0.000 0.000 0.227 63 M C 0.235 176.538 176.300 0.006 0.000 1.063 63 M CA -0.407 54.907 55.300 0.022 0.000 1.192 63 M CB -0.449 32.163 32.600 0.019 0.000 1.274 63 M HN 0.501 nan 8.290 nan 0.000 0.645 64 L N 0.415 121.636 121.223 -0.003 0.000 2.472 64 L HA 0.134 4.474 4.340 -0.000 0.000 0.260 64 L C 0.933 177.793 176.870 -0.015 0.000 1.209 64 L CA -0.185 54.649 54.840 -0.010 0.000 0.817 64 L CB 0.678 42.727 42.059 -0.016 0.000 1.106 64 L HN 0.670 nan 8.230 nan 0.000 0.479 65 S N 0.472 116.160 115.700 -0.020 0.000 2.568 65 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 65 S C 1.260 175.830 174.600 -0.050 0.000 1.338 65 S CA 0.103 58.288 58.200 -0.025 0.000 1.045 65 S CB 1.160 64.341 63.200 -0.032 0.000 0.873 65 S HN 0.755 nan 8.310 nan 0.000 0.516 66 G N 4.741 113.518 108.800 -0.039 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 -1.084 173.676 174.900 -0.233 0.000 1.177 66 G CA 0.996 46.066 45.100 -0.049 0.000 0.773 66 G HN 0.662 nan 8.290 nan 0.000 0.573 67 P HA -0.017 nan 4.420 nan 0.000 0.222 67 P C 1.671 178.854 177.300 -0.195 0.000 1.147 67 P CA 0.995 63.771 63.100 -0.541 0.000 0.790 67 P CB 0.062 31.488 31.700 -0.457 0.000 0.780 68 M N -2.343 117.181 119.600 -0.126 0.000 2.494 68 M HA 0.354 4.834 4.480 -0.000 0.000 0.232 68 M C 1.190 177.465 176.300 -0.041 0.000 1.137 68 M CA 0.596 55.858 55.300 -0.064 0.000 1.012 68 M CB -0.576 31.996 32.600 -0.047 0.000 1.567 68 M HN 0.155 nan 8.290 nan 0.000 0.486 69 G N -0.697 108.078 108.800 -0.041 0.000 2.260 69 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.179 69 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.179 69 G C 1.010 175.898 174.900 -0.020 0.000 1.002 69 G CA 0.029 45.118 45.100 -0.020 0.000 0.677 69 G HN 0.460 nan 8.290 nan 0.000 0.486 70 G N 0.882 109.665 108.800 -0.028 0.000 2.469 70 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 70 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 70 G C 1.224 176.098 174.900 -0.042 0.000 1.150 70 G CA 1.894 46.976 45.100 -0.030 0.000 0.763 70 G HN 0.436 nan 8.290 nan 0.000 0.561 71 D N 0.258 120.643 120.400 -0.026 0.000 2.144 71 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 71 D C 2.706 178.986 176.300 -0.033 0.000 0.978 71 D CA 0.781 54.755 54.000 -0.043 0.000 0.833 71 D CB -0.209 40.619 40.800 0.047 0.000 0.961 71 D HN 0.420 nan 8.370 nan 0.000 0.470 72 Q N 0.080 119.874 119.800 -0.010 0.000 2.172 72 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 72 Q C 2.138 178.117 176.000 -0.036 0.000 0.964 72 Q CA 0.638 56.434 55.803 -0.013 0.000 0.855 72 Q CB -0.009 28.729 28.738 0.000 0.000 0.918 72 Q HN 0.434 nan 8.270 nan 0.000 0.444 73 Q N 0.006 119.782 119.800 -0.041 0.000 2.050 73 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 73 Q C 2.250 178.202 176.000 -0.080 0.000 0.980 73 Q CA 1.414 57.186 55.803 -0.052 0.000 0.840 73 Q CB 0.028 28.744 28.738 -0.037 0.000 0.898 73 Q HN 0.198 nan 8.270 nan 0.000 0.424 74 V N 0.353 120.215 119.914 -0.087 0.000 2.295 74 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 74 V C 2.241 178.264 176.094 -0.119 0.000 1.049 74 V CA 1.980 64.208 62.300 -0.120 0.000 1.024 74 V CB -1.199 30.543 31.823 -0.135 0.000 0.648 74 V HN 0.537 nan 8.190 nan 0.000 0.447 75 G N -0.347 108.403 108.800 -0.083 0.000 2.440 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 75 G C 1.777 176.625 174.900 -0.086 0.000 1.154 75 G CA 1.124 46.191 45.100 -0.056 0.000 0.767 75 G HN 0.611 nan 8.290 nan 0.000 0.552 76 A N 0.632 123.397 122.820 -0.093 0.000 1.902 76 A HA 0.059 4.378 4.320 -0.000 0.000 0.217 76 A C 2.446 179.917 177.584 -0.188 0.000 1.181 76 A CA 1.347 53.313 52.037 -0.119 0.000 0.623 76 A CB -0.448 18.495 19.000 -0.094 0.000 0.818 76 A HN 0.358 nan 8.150 nan 0.000 0.443 77 L N -0.659 120.447 121.223 -0.195 0.000 2.083 77 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 77 L C 2.499 179.185 176.870 -0.306 0.000 1.083 77 L CA 1.239 55.923 54.840 -0.260 0.000 0.752 77 L CB -0.516 41.365 42.059 -0.296 0.000 0.899 77 L HN 0.402 nan 8.230 nan 0.000 0.433 78 I N -0.328 120.084 120.570 -0.264 0.000 2.179 78 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 78 I C 2.775 178.580 176.117 -0.520 0.000 1.088 78 I CA 1.663 62.797 61.300 -0.276 0.000 1.357 78 I CB -0.278 37.646 38.000 -0.127 0.000 1.051 78 I HN 0.350 nan 8.210 nan 0.000 0.409 79 S N 0.066 115.431 115.700 -0.559 0.000 2.447 79 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 79 S C 1.597 175.605 174.600 -0.986 0.000 1.006 79 S CA 0.961 58.546 58.200 -1.025 0.000 0.957 79 S CB -0.404 62.588 63.200 -0.346 0.000 0.773 79 S HN 0.493 nan 8.310 nan 0.000 0.507 80 E N 0.713 120.557 120.200 -0.593 0.000 2.489 80 E HA 0.283 4.633 4.350 -0.000 0.000 0.193 80 E C 1.105 177.441 176.600 -0.440 0.000 1.057 80 E CA 0.166 56.289 56.400 -0.463 0.000 0.866 80 E CB -0.153 29.359 29.700 -0.313 0.000 0.916 80 E HN 0.711 nan 8.360 nan 0.000 0.500 81 G N 1.942 110.439 108.800 -0.506 0.000 2.147 81 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 81 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 81 G C 0.726 175.446 174.900 -0.301 0.000 1.005 81 G CA 0.568 45.447 45.100 -0.368 0.000 0.713 81 G HN 0.260 nan 8.290 nan 0.000 0.515 82 K N -0.806 119.388 120.400 -0.344 0.000 2.374 82 K HA 0.335 4.655 4.320 -0.000 0.000 0.196 82 K C 0.566 176.895 176.600 -0.451 0.000 1.023 82 K CA 0.148 56.186 56.287 -0.415 0.000 1.103 82 K CB 0.740 33.000 32.500 -0.399 0.000 0.848 82 K HN 0.347 nan 8.250 nan 0.000 0.528 83 I N 1.380 121.763 120.570 -0.312 0.000 2.465 83 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 83 I C 0.041 176.104 176.117 -0.090 0.000 1.014 83 I CA -0.216 60.955 61.300 -0.215 0.000 1.093 83 I CB 1.873 39.733 38.000 -0.233 0.000 1.267 83 I HN -0.016 nan 8.210 nan 0.000 0.431 84 D N 4.109 124.509 120.400 0.001 0.000 2.388 84 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 84 D C 0.200 176.507 176.300 0.011 0.000 1.035 84 D CA 0.835 54.840 54.000 0.008 0.000 0.875 84 D CB 1.714 42.528 40.800 0.024 0.000 0.984 84 D HN 0.160 nan 8.370 nan 0.000 0.508 85 V N 1.603 121.532 119.914 0.026 0.000 2.808 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.308 85 V C -1.235 174.898 176.094 0.064 0.000 1.099 85 V CA -0.979 61.359 62.300 0.063 0.000 0.920 85 V CB 2.992 34.875 31.823 0.100 0.000 1.014 85 V HN -0.064 nan 8.190 nan 0.000 0.425 86 L N 5.965 127.230 121.223 0.070 0.000 2.349 86 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 86 L C -1.014 175.895 176.870 0.064 0.000 0.996 86 L CA -0.051 54.822 54.840 0.055 0.000 0.825 86 L CB 1.412 43.508 42.059 0.061 0.000 1.243 86 L HN 0.482 nan 8.230 nan 0.000 0.412 87 I N 6.589 127.162 120.570 0.006 0.000 2.371 87 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 87 I C -0.855 175.249 176.117 -0.021 0.000 1.031 87 I CA -0.061 61.182 61.300 -0.096 0.000 1.180 87 I CB 0.529 38.330 38.000 -0.331 0.000 1.336 87 I HN 0.624 nan 8.210 nan 0.000 0.467 88 F N 6.613 126.547 119.950 -0.027 0.000 2.434 88 F HA 0.442 4.969 4.527 -0.000 0.000 0.367 88 F C -0.564 175.399 175.800 0.270 0.000 1.093 88 F CA -0.738 57.294 58.000 0.054 0.000 1.085 88 F CB 0.830 39.883 39.000 0.088 0.000 1.322 88 F HN 0.256 nan 8.300 nan 0.000 0.452 89 F N 7.145 127.226 119.950 0.219 0.000 2.515 89 F HA 0.081 4.608 4.527 -0.000 0.000 0.353 89 F C 0.355 176.077 175.800 -0.129 0.000 1.213 89 F CA -0.874 57.098 58.000 -0.046 0.000 1.194 89 F CB 0.139 39.107 39.000 -0.053 0.000 1.488 89 F HN 0.454 nan 8.300 nan 0.000 0.619 90 W N 2.470 123.535 121.300 -0.392 0.000 2.303 90 W HA 0.273 4.932 4.660 -0.000 0.000 0.334 90 W C -0.585 175.875 176.519 -0.098 0.000 1.197 90 W CA -1.021 55.950 57.345 -0.624 0.000 1.262 90 W CB 0.411 29.258 29.460 -1.021 0.000 1.153 90 W HN 0.235 nan 8.180 nan 0.000 0.596 91 D N 3.831 124.462 120.400 0.385 0.000 2.336 91 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 91 D C -1.255 175.020 176.300 -0.042 0.000 1.213 91 D CA -2.305 51.756 54.000 0.103 0.000 0.870 91 D CB 1.401 42.352 40.800 0.252 0.000 1.076 91 D HN 0.102 nan 8.370 nan 0.000 0.483 92 P HA 0.061 nan 4.420 nan 0.000 0.249 92 P C 0.747 177.971 177.300 -0.126 0.000 1.229 92 P CA 0.271 63.137 63.100 -0.390 0.000 0.788 92 P CB 0.407 31.706 31.700 -0.669 0.000 1.072 93 L N -1.282 119.872 121.223 -0.116 0.000 3.014 93 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 93 L C 0.094 176.909 176.870 -0.092 0.000 1.207 93 L CA 0.018 54.798 54.840 -0.099 0.000 1.017 93 L CB -0.024 41.955 42.059 -0.133 0.000 1.360 93 L HN -0.122 nan 8.230 nan 0.000 0.560 94 N N 0.588 119.261 118.700 -0.045 0.000 2.308 94 N HA 0.468 5.208 4.740 -0.000 0.000 0.283 94 N C -0.917 174.599 175.510 0.010 0.000 1.105 94 N CA -0.294 52.732 53.050 -0.040 0.000 0.840 94 N CB 2.632 41.076 38.487 -0.072 0.000 1.633 94 N HN -0.061 nan 8.380 nan 0.000 0.476 95 A N 1.194 124.016 122.820 0.002 0.000 2.366 95 A HA 0.525 4.845 4.320 -0.000 0.000 0.272 95 A C 0.265 177.836 177.584 -0.020 0.000 1.135 95 A CA -0.451 51.587 52.037 0.001 0.000 0.804 95 A CB 0.034 19.035 19.000 0.002 0.000 1.064 95 A HN 0.381 nan 8.150 nan 0.000 0.499 96 V N 1.876 121.750 119.914 -0.067 0.000 2.483 96 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 96 V C -1.642 174.410 176.094 -0.070 0.000 1.035 96 V CA -1.632 60.589 62.300 -0.132 0.000 0.896 96 V CB 1.189 32.753 31.823 -0.431 0.000 0.986 96 V HN 0.736 nan 8.190 nan 0.000 0.447 97 P HA -0.176 nan 4.420 nan 0.000 0.216 97 P C 0.819 178.190 177.300 0.118 0.000 1.150 97 P CA 1.632 64.787 63.100 0.092 0.000 0.837 97 P CB -0.213 31.563 31.700 0.127 0.000 0.786 98 H N -1.202 117.877 119.070 0.015 0.000 2.704 98 H HA 0.235 4.791 4.556 -0.000 0.000 0.315 98 H C 0.735 176.090 175.328 0.045 0.000 1.117 98 H CA -0.200 55.868 56.048 0.034 0.000 1.129 98 H CB -0.940 28.853 29.762 0.051 0.000 1.439 98 H HN 0.059 nan 8.280 nan 0.000 0.528 99 D N 2.230 122.562 120.400 -0.113 0.000 2.133 99 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 99 D C -0.493 175.769 176.300 -0.062 0.000 0.997 99 D CA 1.113 55.039 54.000 -0.123 0.000 0.840 99 D CB -0.336 40.410 40.800 -0.089 0.000 0.947 99 D HN 0.310 nan 8.370 nan 0.000 0.452 100 P HA -0.113 nan 4.420 nan 0.000 0.215 100 P C 0.673 177.987 177.300 0.023 0.000 1.153 100 P CA 1.471 64.570 63.100 -0.001 0.000 0.853 100 P CB -0.073 31.637 31.700 0.017 0.000 0.788 101 D N -0.392 120.052 120.400 0.073 0.000 2.117 101 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 101 D C 2.078 178.449 176.300 0.119 0.000 0.987 101 D CA 0.830 54.896 54.000 0.110 0.000 0.829 101 D CB -1.088 39.829 40.800 0.195 0.000 0.961 101 D HN -0.030 nan 8.370 nan 0.000 0.460 102 V N 0.468 120.453 119.914 0.118 0.000 2.255 102 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 102 V C 2.196 178.288 176.094 -0.003 0.000 1.051 102 V CA 1.681 64.070 62.300 0.149 0.000 1.018 102 V CB -0.372 31.462 31.823 0.019 0.000 0.641 102 V HN 0.061 nan 8.190 nan 0.000 0.445 103 K N 0.367 120.705 120.400 -0.104 0.000 2.097 103 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 103 K C 2.148 178.715 176.600 -0.056 0.000 1.049 103 K CA 1.412 57.616 56.287 -0.139 0.000 0.933 103 K CB -0.799 31.620 32.500 -0.134 0.000 0.717 103 K HN 0.483 nan 8.250 nan 0.000 0.442 104 A N 0.414 123.228 122.820 -0.010 0.000 1.898 104 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 104 A C 2.029 179.631 177.584 0.031 0.000 1.181 104 A CA 1.228 53.272 52.037 0.011 0.000 0.620 104 A CB -0.562 18.452 19.000 0.024 0.000 0.819 104 A HN 0.250 nan 8.150 nan 0.000 0.442 105 L N -0.116 121.141 121.223 0.057 0.000 2.017 105 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 105 L C 2.229 179.151 176.870 0.086 0.000 1.073 105 L CA 1.724 56.608 54.840 0.073 0.000 0.745 105 L CB -0.624 41.491 42.059 0.094 0.000 0.894 105 L HN 0.392 nan 8.230 nan 0.000 0.432 106 L N -0.784 120.486 121.223 0.079 0.000 2.141 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 106 L C 2.771 179.651 176.870 0.017 0.000 1.094 106 L CA 1.201 56.067 54.840 0.043 0.000 0.763 106 L CB -0.551 41.465 42.059 -0.071 0.000 0.908 106 L HN 0.323 nan 8.230 nan 0.000 0.437 107 R N 0.483 120.983 120.500 -0.000 0.000 2.075 107 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 107 R C 2.321 178.628 176.300 0.011 0.000 1.126 107 R CA 1.198 57.292 56.100 -0.009 0.000 0.963 107 R CB -0.091 30.198 30.300 -0.019 0.000 0.858 107 R HN 0.331 nan 8.270 nan 0.000 0.435 108 L N 0.153 121.407 121.223 0.053 0.000 2.056 108 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 108 L C 2.550 179.524 176.870 0.174 0.000 1.078 108 L CA 1.245 56.161 54.840 0.127 0.000 0.749 108 L CB -0.476 41.680 42.059 0.161 0.000 0.901 108 L HN 0.320 nan 8.230 nan 0.000 0.433 109 A N -0.847 122.048 122.820 0.125 0.000 2.019 109 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 109 A C 2.245 179.888 177.584 0.098 0.000 1.164 109 A CA 2.127 54.239 52.037 0.125 0.000 0.644 109 A CB -0.622 18.439 19.000 0.101 0.000 0.805 109 A HN 0.401 nan 8.150 nan 0.000 0.449 110 T N -0.749 113.835 114.554 0.051 0.000 2.809 110 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 110 T C 1.901 176.581 174.700 -0.035 0.000 1.039 110 T CA 1.325 63.431 62.100 0.012 0.000 1.141 110 T CB -0.362 68.500 68.868 -0.010 0.000 0.869 110 T HN 0.136 nan 8.240 nan 0.000 0.437 111 V N 0.038 119.895 119.914 -0.095 0.000 2.287 111 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 111 V C 1.856 177.729 176.094 -0.368 0.000 1.053 111 V CA 1.479 63.612 62.300 -0.278 0.000 1.027 111 V CB -0.638 30.936 31.823 -0.415 0.000 0.646 111 V HN 0.635 nan 8.190 nan 0.000 0.447 112 W N -0.593 120.684 121.300 -0.038 0.000 3.180 112 W HA 0.203 4.863 4.660 -0.000 0.000 0.254 112 W C 1.219 177.724 176.519 -0.023 0.000 1.318 112 W CA 0.315 57.637 57.345 -0.038 0.000 1.608 112 W CB -0.410 29.019 29.460 -0.051 0.000 1.124 112 W HN 0.390 nan 8.180 nan 0.000 0.694 113 N N 1.327 120.098 118.700 0.119 0.000 2.714 113 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 113 N C -0.642 174.931 175.510 0.105 0.000 1.024 113 N CA 1.144 54.247 53.050 0.088 0.000 0.726 113 N CB -1.477 37.047 38.487 0.061 0.000 0.908 113 N HN 0.381 nan 8.380 nan 0.000 0.542 114 I N -2.959 117.678 120.570 0.111 0.000 2.648 114 I HA 0.749 4.919 4.170 -0.000 0.000 0.304 114 I C -2.049 174.121 176.117 0.087 0.000 1.009 114 I CA -2.508 58.847 61.300 0.091 0.000 1.114 114 I CB 1.600 39.647 38.000 0.079 0.000 1.293 114 I HN -0.153 nan 8.210 nan 0.000 0.449 115 P HA 0.162 nan 4.420 nan 0.000 0.264 115 P C -0.975 176.388 177.300 0.106 0.000 1.193 115 P CA 0.014 63.179 63.100 0.108 0.000 0.763 115 P CB 0.700 32.483 31.700 0.138 0.000 0.810 116 V N 2.379 122.355 119.914 0.103 0.000 2.638 116 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 116 V C -0.179 175.978 176.094 0.104 0.000 1.052 116 V CA -0.903 61.462 62.300 0.108 0.000 0.885 116 V CB 1.959 33.848 31.823 0.110 0.000 0.999 116 V HN 0.617 nan 8.190 nan 0.000 0.424 117 A N 2.136 125.023 122.820 0.111 0.000 2.356 117 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 117 A C 0.451 178.145 177.584 0.184 0.000 1.075 117 A CA 0.117 52.216 52.037 0.104 0.000 0.746 117 A CB 1.674 20.706 19.000 0.053 0.000 1.221 117 A HN 1.059 nan 8.150 nan 0.000 0.443 118 T N -1.513 113.124 114.554 0.138 0.000 3.044 118 T HA 0.266 4.616 4.350 -0.000 0.000 0.260 118 T C 0.180 174.793 174.700 -0.146 0.000 1.019 118 T CA 0.267 62.453 62.100 0.143 0.000 0.921 118 T CB -0.608 68.377 68.868 0.195 0.000 1.053 118 T HN 0.828 nan 8.240 nan 0.000 0.533 119 N N -0.766 117.777 118.700 -0.263 0.000 2.732 119 N HA 0.407 5.147 4.740 -0.000 0.000 0.259 119 N C 0.500 175.652 175.510 -0.596 0.000 1.402 119 N CA -0.938 51.715 53.050 -0.662 0.000 0.829 119 N CB 1.130 39.361 38.487 -0.426 0.000 1.495 119 N HN -0.181 nan 8.380 nan 0.000 0.511 120 V N -0.040 119.463 119.914 -0.684 0.000 2.407 120 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 120 V C 2.408 178.477 176.094 -0.042 0.000 1.055 120 V CA 2.536 64.667 62.300 -0.281 0.000 1.049 120 V CB -1.401 30.348 31.823 -0.125 0.000 0.662 120 V HN 0.865 nan 8.190 nan 0.000 0.455 121 A N -0.009 122.780 122.820 -0.052 0.000 1.883 121 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 121 A C 2.409 180.064 177.584 0.118 0.000 1.186 121 A CA 2.619 54.695 52.037 0.065 0.000 0.624 121 A CB -1.005 17.982 19.000 -0.021 0.000 0.822 121 A HN 0.504 nan 8.150 nan 0.000 0.444 122 T N 0.139 114.691 114.554 -0.004 0.000 2.821 122 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 122 T C 2.188 176.952 174.700 0.107 0.000 1.046 122 T CA 1.300 63.415 62.100 0.025 0.000 1.139 122 T CB -0.376 68.479 68.868 -0.021 0.000 0.871 122 T HN 0.588 nan 8.240 nan 0.000 0.454 123 A N 2.018 124.859 122.820 0.035 0.000 1.902 123 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 123 A C 2.127 179.829 177.584 0.197 0.000 1.181 123 A CA 1.662 53.672 52.037 -0.045 0.000 0.623 123 A CB -0.616 18.056 19.000 -0.547 0.000 0.818 123 A HN 0.308 nan 8.150 nan 0.000 0.443 124 D N -0.998 119.585 120.400 0.306 0.000 2.117 124 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 124 D C 1.571 177.983 176.300 0.188 0.000 0.987 124 D CA 1.016 55.208 54.000 0.319 0.000 0.829 124 D CB -0.404 40.597 40.800 0.335 0.000 0.961 124 D HN 0.426 nan 8.370 nan 0.000 0.460 125 F N 0.714 120.704 119.950 0.067 0.000 2.171 125 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 125 F C 2.364 178.186 175.800 0.038 0.000 1.090 125 F CA 0.632 58.659 58.000 0.045 0.000 1.293 125 F CB -0.276 38.746 39.000 0.037 0.000 1.013 125 F HN -0.051 nan 8.300 nan 0.000 0.486 126 I N -0.679 120.023 120.570 0.220 0.000 2.193 126 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 126 I C 2.450 178.569 176.117 0.003 0.000 1.084 126 I CA 1.215 62.612 61.300 0.160 0.000 1.365 126 I CB -0.352 37.757 38.000 0.181 0.000 1.064 126 I HN 0.033 nan 8.210 nan 0.000 0.410 127 I N 0.349 120.803 120.570 -0.194 0.000 2.454 127 I HA -0.310 3.859 4.170 -0.000 0.000 0.254 127 I C 2.141 178.029 176.117 -0.382 0.000 1.156 127 I CA 1.528 62.420 61.300 -0.681 0.000 1.433 127 I CB 0.015 37.695 38.000 -0.534 0.000 1.082 127 I HN 0.312 nan 8.210 nan 0.000 0.432 128 Q N -0.401 119.308 119.800 -0.151 0.000 2.425 128 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 128 Q C 0.870 176.839 176.000 -0.052 0.000 0.933 128 Q CA -0.107 55.638 55.803 -0.095 0.000 0.939 128 Q CB 0.300 28.969 28.738 -0.115 0.000 1.044 128 Q HN 0.304 nan 8.270 nan 0.000 0.513 129 S N 1.220 116.920 115.700 -0.001 0.000 2.549 129 S HA 0.051 4.521 4.470 -0.000 0.000 0.283 129 S C -1.393 173.246 174.600 0.065 0.000 1.320 129 S CA -1.487 56.739 58.200 0.045 0.000 1.058 129 S CB 0.686 63.957 63.200 0.119 0.000 0.882 129 S HN 0.082 nan 8.310 nan 0.000 0.498 130 P HA -0.190 nan 4.420 nan 0.000 0.214 130 P C 0.423 177.742 177.300 0.033 0.000 1.169 130 P CA 1.782 64.839 63.100 -0.070 0.000 0.908 130 P CB -0.307 31.239 31.700 -0.257 0.000 0.791 131 H N -2.753 116.393 119.070 0.127 0.000 2.556 131 H HA 0.073 4.629 4.556 -0.000 0.000 0.273 131 H C 1.534 176.944 175.328 0.136 0.000 1.030 131 H CA -0.415 55.701 56.048 0.113 0.000 1.156 131 H CB -0.793 29.018 29.762 0.082 0.000 1.326 131 H HN 0.084 nan 8.280 nan 0.000 0.609 132 F N 1.392 121.428 119.950 0.143 0.000 2.365 132 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 132 F C 1.201 177.086 175.800 0.142 0.000 1.090 132 F CA 1.014 59.076 58.000 0.103 0.000 1.408 132 F CB 0.253 39.289 39.000 0.060 0.000 1.060 132 F HN 0.184 nan 8.300 nan 0.000 0.534 133 N N -0.384 118.471 118.700 0.259 0.000 2.184 133 N HA 0.055 4.795 4.740 -0.000 0.000 0.206 133 N C -0.692 174.893 175.510 0.126 0.000 1.151 133 N CA 0.078 53.260 53.050 0.220 0.000 0.878 133 N CB 0.389 39.027 38.487 0.252 0.000 1.014 133 N HN 0.221 nan 8.380 nan 0.000 0.512 134 D N 0.760 121.236 120.400 0.127 0.000 2.326 134 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 134 D C -0.071 176.242 176.300 0.021 0.000 1.001 134 D CA -0.502 53.549 54.000 0.085 0.000 0.961 134 D CB 1.587 42.472 40.800 0.142 0.000 1.183 134 D HN -0.015 nan 8.370 nan 0.000 0.502 135 A N 0.396 123.208 122.820 -0.012 0.000 2.409 135 A HA 0.513 4.833 4.320 -0.000 0.000 0.262 135 A C -0.082 177.456 177.584 -0.076 0.000 1.113 135 A CA -0.353 51.665 52.037 -0.032 0.000 0.790 135 A CB 0.098 19.084 19.000 -0.024 0.000 1.046 135 A HN 0.325 nan 8.150 nan 0.000 0.496 136 V N 0.760 120.636 119.914 -0.063 0.000 2.709 136 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 136 V C -1.049 175.021 176.094 -0.041 0.000 1.062 136 V CA -1.124 61.123 62.300 -0.087 0.000 0.901 136 V CB 1.978 33.771 31.823 -0.051 0.000 1.003 136 V HN 0.709 nan 8.190 nan 0.000 0.425 137 D N 3.856 124.231 120.400 -0.042 0.000 2.313 137 D HA 0.596 5.236 4.640 -0.000 0.000 0.239 137 D C -0.114 176.191 176.300 0.009 0.000 1.142 137 D CA 0.151 54.144 54.000 -0.011 0.000 0.847 137 D CB 1.343 42.135 40.800 -0.013 0.000 1.082 137 D HN 0.781 nan 8.370 nan 0.000 0.480 138 I N -0.970 119.615 120.570 0.026 0.000 2.562 138 I HA 0.478 4.648 4.170 -0.000 0.000 0.301 138 I C -0.582 175.564 176.117 0.049 0.000 1.003 138 I CA -1.106 60.219 61.300 0.042 0.000 1.127 138 I CB 1.510 39.544 38.000 0.055 0.000 1.304 138 I HN -0.022 nan 8.210 nan 0.000 0.446 139 L N 5.978 127.228 121.223 0.045 0.000 2.319 139 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 139 L C -0.111 176.791 176.870 0.053 0.000 1.099 139 L CA -0.357 54.508 54.840 0.042 0.000 0.828 139 L CB 0.935 43.009 42.059 0.026 0.000 1.150 139 L HN 0.632 nan 8.230 nan 0.000 0.442 140 I N 1.707 122.321 120.570 0.073 0.000 3.002 140 I HA 0.661 4.831 4.170 -0.000 0.000 0.310 140 I C -2.603 173.532 176.117 0.029 0.000 1.087 140 I CA -2.767 58.591 61.300 0.097 0.000 1.017 140 I CB 2.074 40.239 38.000 0.275 0.000 1.226 140 I HN 0.257 nan 8.210 nan 0.000 0.443 141 P HA 0.007 nan 4.420 nan 0.000 0.269 141 P C -0.991 176.328 177.300 0.033 0.000 1.209 141 P CA 0.185 63.201 63.100 -0.140 0.000 0.776 141 P CB 0.550 32.005 31.700 -0.408 0.000 0.876 142 D N 1.998 122.433 120.400 0.059 0.000 2.453 142 D HA -0.012 4.627 4.640 -0.000 0.000 0.223 142 D C 0.874 177.282 176.300 0.180 0.000 1.183 142 D CA -0.436 53.640 54.000 0.127 0.000 0.933 142 D CB -0.452 40.398 40.800 0.083 0.000 1.038 142 D HN 0.263 nan 8.370 nan 0.000 0.513 143 Y N 3.532 123.923 120.300 0.151 0.000 2.165 143 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 143 Y C 2.412 178.449 175.900 0.228 0.000 1.155 143 Y CA 2.912 61.141 58.100 0.215 0.000 1.164 143 Y CB -0.366 38.256 38.460 0.271 0.000 0.978 143 Y HN 0.498 nan 8.280 nan 0.000 0.513 144 Q N 0.277 120.167 119.800 0.151 0.000 2.030 144 Q HA -0.248 4.091 4.340 -0.000 0.000 0.204 144 Q C 2.417 178.395 176.000 -0.036 0.000 0.986 144 Q CA 3.142 58.969 55.803 0.040 0.000 0.843 144 Q CB -1.562 27.227 28.738 0.085 0.000 0.904 144 Q HN 0.639 nan 8.270 nan 0.000 0.420 145 R N -0.499 120.008 120.500 0.011 0.000 2.096 145 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 145 R C 2.170 178.448 176.300 -0.036 0.000 1.127 145 R CA 1.936 58.032 56.100 -0.007 0.000 0.968 145 R CB -1.629 28.685 30.300 0.022 0.000 0.861 145 R HN 0.927 nan 8.270 nan 0.000 0.440 146 Y N 0.553 120.761 120.300 -0.153 0.000 2.114 146 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 146 Y C 2.135 177.886 175.900 -0.249 0.000 1.143 146 Y CA 1.918 59.908 58.100 -0.185 0.000 1.135 146 Y CB -0.428 37.922 38.460 -0.182 0.000 0.980 146 Y HN 0.188 nan 8.280 nan 0.000 0.499 147 L N 1.004 121.914 121.223 -0.521 0.000 2.083 147 L HA -0.041 4.298 4.340 -0.000 0.000 0.209 147 L C 2.488 179.152 176.870 -0.343 0.000 1.083 147 L CA 2.045 56.552 54.840 -0.555 0.000 0.752 147 L CB -1.326 40.431 42.059 -0.502 0.000 0.899 147 L HN 0.332 nan 8.230 nan 0.000 0.433 148 A N -0.874 121.806 122.820 -0.233 0.000 1.940 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 148 A C 1.982 179.472 177.584 -0.157 0.000 1.176 148 A CA 2.028 53.976 52.037 -0.148 0.000 0.631 148 A CB -0.811 18.132 19.000 -0.094 0.000 0.814 148 A HN 0.517 nan 8.150 nan 0.000 0.446 149 D N -0.824 119.457 120.400 -0.199 0.000 2.183 149 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 149 D C 2.232 178.412 176.300 -0.201 0.000 0.969 149 D CA 0.715 54.610 54.000 -0.175 0.000 0.842 149 D CB -0.183 40.517 40.800 -0.167 0.000 0.957 149 D HN 0.336 nan 8.370 nan 0.000 0.484 150 R N -0.171 120.150 120.500 -0.299 0.000 2.115 150 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 150 R C 1.337 177.541 176.300 -0.161 0.000 1.100 150 R CA 0.445 56.390 56.100 -0.259 0.000 0.980 150 R CB -0.203 29.880 30.300 -0.363 0.000 0.875 150 R HN 0.198 nan 8.270 nan 0.000 0.445 151 L N 1.275 122.408 121.223 -0.149 0.000 2.592 151 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 151 L C 1.414 178.239 176.870 -0.074 0.000 1.127 151 L CA 0.511 55.294 54.840 -0.095 0.000 0.884 151 L CB -1.156 40.853 42.059 -0.084 0.000 1.065 151 L HN 0.053 nan 8.230 nan 0.000 0.457 152 K N 0.000 120.351 120.400 -0.082 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 152 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543