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_B 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 L 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 4.802 125.011 120.200 0.015 0.000 2.290 2 E HA 0.588 4.938 4.350 -0.000 0.000 0.277 2 E C -1.316 175.294 176.600 0.017 0.000 1.035 2 E CA -0.141 56.269 56.400 0.016 0.000 0.873 2 E CB 0.803 30.516 29.700 0.022 0.000 1.029 2 E HN 0.678 nan 8.360 nan 0.000 0.419 3 L N 1.413 122.644 121.223 0.014 0.000 2.376 3 L HA 0.839 5.179 4.340 -0.000 0.000 0.267 3 L C 0.821 177.713 176.870 0.037 0.000 1.035 3 L CA -0.685 54.166 54.840 0.018 0.000 0.800 3 L CB 2.213 44.277 42.059 0.008 0.000 1.290 3 L HN 0.711 nan 8.230 nan 0.000 0.462 4 T N -1.379 113.206 114.554 0.052 0.000 2.647 4 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 4 T C -1.029 173.709 174.700 0.064 0.000 1.126 4 T CA -0.127 62.009 62.100 0.060 0.000 1.040 4 T CB 1.878 70.794 68.868 0.080 0.000 1.472 4 T HN 0.829 nan 8.240 nan 0.000 0.500 5 T N -0.380 114.211 114.554 0.062 0.000 2.916 5 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 5 T C -0.835 173.902 174.700 0.061 0.000 1.055 5 T CA -0.879 61.257 62.100 0.059 0.000 1.009 5 T CB 1.821 70.715 68.868 0.043 0.000 1.118 5 T HN 0.899 nan 8.240 nan 0.000 0.497 6 R N 0.359 120.894 120.500 0.058 0.000 2.698 6 R HA 0.614 4.954 4.340 -0.000 0.000 0.275 6 R C -1.575 174.745 176.300 0.033 0.000 1.001 6 R CA -0.597 55.530 56.100 0.045 0.000 0.896 6 R CB 1.949 32.282 30.300 0.056 0.000 1.218 6 R HN 0.693 nan 8.270 nan 0.000 0.462 7 T N 4.728 119.294 114.554 0.019 0.000 2.749 7 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 7 T C 0.023 174.730 174.700 0.011 0.000 0.970 7 T CA -0.599 61.507 62.100 0.011 0.000 0.980 7 T CB 0.620 69.489 68.868 0.002 0.000 0.924 7 T HN 0.323 nan 8.240 nan 0.000 0.456 8 L N 6.658 127.886 121.223 0.009 0.000 2.360 8 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 8 L C -1.683 175.183 176.870 -0.006 0.000 1.121 8 L CA -1.974 52.871 54.840 0.008 0.000 0.845 8 L CB 0.306 42.367 42.059 0.002 0.000 1.143 8 L HN 0.320 nan 8.230 nan 0.000 0.452 9 P HA 0.028 nan 4.420 nan 0.000 0.272 9 P C 0.190 177.467 177.300 -0.038 0.000 1.240 9 P CA -0.277 62.819 63.100 -0.007 0.000 0.791 9 P CB 1.034 32.748 31.700 0.022 0.000 0.978 10 A N 2.395 125.191 122.820 -0.041 0.000 1.902 10 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 10 A C 1.516 179.074 177.584 -0.043 0.000 1.181 10 A CA 1.148 53.160 52.037 -0.042 0.000 0.623 10 A CB -0.635 18.340 19.000 -0.042 0.000 0.818 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 R N 1.444 121.895 120.500 -0.082 0.000 2.296 11 R HA 0.155 4.495 4.340 -0.000 0.000 0.327 11 R C -0.666 175.584 176.300 -0.084 0.000 1.137 11 R CA -0.286 55.742 56.100 -0.120 0.000 1.020 11 R CB 0.380 30.574 30.300 -0.178 0.000 1.110 11 R HN 0.283 nan 8.270 nan 0.000 0.499 12 K N 2.352 122.839 120.400 0.146 0.000 2.295 12 K HA 0.072 4.392 4.320 -0.000 0.000 0.270 12 K C -0.280 176.242 176.600 -0.130 0.000 1.011 12 K CA -0.185 56.041 56.287 -0.101 0.000 0.953 12 K CB 0.776 33.063 32.500 -0.354 0.000 0.956 12 K HN 0.497 nan 8.250 nan 0.000 0.477 13 H N 1.585 120.698 119.070 0.072 0.000 2.741 13 H HA 0.290 4.845 4.556 -0.000 0.000 0.282 13 H C -0.242 175.153 175.328 0.111 0.000 1.122 13 H CA -0.217 55.929 56.048 0.165 0.000 1.293 13 H CB 0.028 29.822 29.762 0.053 0.000 1.415 13 H HN 0.281 nan 8.280 nan 0.000 0.472 14 I N 2.402 123.136 120.570 0.273 0.000 2.336 14 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 14 I C 0.206 176.464 176.117 0.236 0.000 0.991 14 I CA -0.785 60.640 61.300 0.207 0.000 1.227 14 I CB 1.436 39.556 38.000 0.199 0.000 1.366 14 I HN 0.560 nan 8.210 nan 0.000 0.466 15 A N 7.980 130.877 122.820 0.128 0.000 2.274 15 A HA 0.759 5.079 4.320 -0.000 0.000 0.309 15 A C -0.599 177.011 177.584 0.043 0.000 1.226 15 A CA -0.418 51.670 52.037 0.085 0.000 0.853 15 A CB 0.336 19.329 19.000 -0.013 0.000 1.146 15 A HN 0.710 nan 8.150 nan 0.000 0.518 16 L N 3.608 124.853 121.223 0.037 0.000 2.298 16 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 16 L C -0.944 175.888 176.870 -0.063 0.000 1.013 16 L CA -0.645 54.182 54.840 -0.021 0.000 0.824 16 L CB 1.624 43.699 42.059 0.027 0.000 1.221 16 L HN 0.429 nan 8.230 nan 0.000 0.418 17 V N 2.053 121.902 119.914 -0.109 0.000 2.760 17 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 17 V C -0.381 175.757 176.094 0.075 0.000 1.077 17 V CA -0.567 61.666 62.300 -0.113 0.000 0.910 17 V CB 1.850 33.377 31.823 -0.494 0.000 1.008 17 V HN 0.816 nan 8.190 nan 0.000 0.424 18 A N 2.323 125.226 122.820 0.138 0.000 2.488 18 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 18 A C -0.976 176.799 177.584 0.318 0.000 1.044 18 A CA -0.590 51.586 52.037 0.231 0.000 0.693 18 A CB 1.007 20.101 19.000 0.158 0.000 1.272 18 A HN 0.966 nan 8.150 nan 0.000 0.402 19 H N 0.689 119.974 119.070 0.358 0.000 2.607 19 H HA 0.110 4.666 4.556 -0.000 0.000 0.367 19 H C 0.297 175.774 175.328 0.248 0.000 1.181 19 H CA -0.598 55.636 56.048 0.309 0.000 1.402 19 H CB 1.005 30.942 29.762 0.293 0.000 1.474 19 H HN 0.773 nan 8.280 nan 0.000 0.596 20 D N 0.859 121.481 120.400 0.371 0.000 2.154 20 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 20 D C 1.634 178.062 176.300 0.213 0.000 1.003 20 D CA 1.757 55.909 54.000 0.253 0.000 0.849 20 D CB -0.274 40.658 40.800 0.220 0.000 0.942 20 D HN 0.591 nan 8.370 nan 0.000 0.446 21 H N -1.444 117.708 119.070 0.137 0.000 2.546 21 H HA 0.094 4.650 4.556 -0.000 0.000 0.277 21 H C 1.695 177.081 175.328 0.097 0.000 1.004 21 H CA 0.477 56.582 56.048 0.094 0.000 1.231 21 H CB -0.035 29.766 29.762 0.065 0.000 1.382 21 H HN 0.204 nan 8.280 nan 0.000 0.580 22 C N -0.474 118.974 119.300 0.247 0.000 2.906 22 C HA 0.142 4.602 4.460 -0.000 0.000 0.274 22 C C 2.179 177.312 174.990 0.238 0.000 1.257 22 C CA -0.535 58.612 59.018 0.215 0.000 1.695 22 C CB -0.149 27.727 27.740 0.227 0.000 1.958 22 C HN 0.492 nan 8.230 nan 0.000 0.619 23 K N 1.404 121.920 120.400 0.193 0.000 2.063 23 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 23 K C 2.635 179.322 176.600 0.144 0.000 1.048 23 K CA 2.109 58.491 56.287 0.158 0.000 0.928 23 K CB -0.202 32.371 32.500 0.123 0.000 0.713 23 K HN 0.610 nan 8.250 nan 0.000 0.442 24 Q N 0.515 120.386 119.800 0.120 0.000 2.124 24 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 24 Q C 1.973 178.063 176.000 0.151 0.000 0.977 24 Q CA 1.696 57.562 55.803 0.106 0.000 0.850 24 Q CB -0.541 28.240 28.738 0.071 0.000 0.901 24 Q HN 0.175 nan 8.270 nan 0.000 0.429 25 M N -0.098 119.614 119.600 0.187 0.000 2.080 25 M HA -0.027 4.452 4.480 -0.000 0.000 0.260 25 M C 2.251 178.793 176.300 0.404 0.000 1.068 25 M CA 1.348 56.798 55.300 0.250 0.000 1.109 25 M CB -0.886 31.839 32.600 0.208 0.000 1.342 25 M HN 0.517 nan 8.290 nan 0.000 0.405 26 L N -0.201 121.255 121.223 0.389 0.000 2.109 26 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 26 L C 2.183 179.209 176.870 0.261 0.000 1.086 26 L CA 1.350 56.333 54.840 0.238 0.000 0.760 26 L CB -0.449 41.569 42.059 -0.068 0.000 0.910 26 L HN 0.155 nan 8.230 nan 0.000 0.437 27 M N -0.897 118.819 119.600 0.193 0.000 2.065 27 M HA -0.194 4.285 4.480 -0.000 0.000 0.259 27 M C 2.424 178.817 176.300 0.156 0.000 1.069 27 M CA 1.890 57.279 55.300 0.148 0.000 1.110 27 M CB -1.421 31.242 32.600 0.105 0.000 1.328 27 M HN 0.279 nan 8.290 nan 0.000 0.405 28 S N -0.604 115.198 115.700 0.170 0.000 2.370 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 28 S C 1.507 176.203 174.600 0.162 0.000 1.033 28 S CA 1.332 59.612 58.200 0.135 0.000 1.011 28 S CB -0.574 62.706 63.200 0.134 0.000 0.852 28 S HN 0.624 nan 8.310 nan 0.000 0.457 29 W N 2.186 123.547 121.300 0.103 0.000 2.358 29 W HA -0.144 4.515 4.660 -0.000 0.000 0.303 29 W C 2.020 178.619 176.519 0.133 0.000 1.208 29 W CA 1.023 58.457 57.345 0.148 0.000 1.274 29 W CB -0.550 29.068 29.460 0.264 0.000 1.138 29 W HN 0.003 nan 8.180 nan 0.000 0.515 30 V N 0.576 120.628 119.914 0.230 0.000 2.358 30 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 30 V C 2.094 178.143 176.094 -0.076 0.000 1.047 30 V CA 2.394 64.717 62.300 0.039 0.000 1.035 30 V CB -0.791 31.128 31.823 0.159 0.000 0.658 30 V HN 0.169 nan 8.190 nan 0.000 0.452 31 E N -0.263 119.914 120.200 -0.037 0.000 2.072 31 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 31 E C 2.414 178.929 176.600 -0.142 0.000 0.985 31 E CA 1.227 57.589 56.400 -0.062 0.000 0.801 31 E CB -0.164 29.520 29.700 -0.026 0.000 0.750 31 E HN 0.442 nan 8.360 nan 0.000 0.452 32 R N 0.041 120.401 120.500 -0.233 0.000 2.120 32 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 32 R C 1.150 177.136 176.300 -0.523 0.000 1.123 32 R CA 1.327 57.195 56.100 -0.386 0.000 0.975 32 R CB 0.061 30.059 30.300 -0.504 0.000 0.866 32 R HN 0.261 nan 8.270 nan 0.000 0.446 33 H N -0.449 118.398 119.070 -0.372 0.000 2.505 33 H HA 0.049 4.604 4.556 -0.000 0.000 0.286 33 H C 1.086 176.264 175.328 -0.251 0.000 1.072 33 H CA 0.008 55.823 56.048 -0.389 0.000 1.141 33 H CB 0.642 29.976 29.762 -0.714 0.000 1.550 33 H HN 0.411 nan 8.280 nan 0.000 0.547 34 Q N 1.623 121.365 119.800 -0.096 0.000 2.096 34 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 34 Q C -0.877 175.116 176.000 -0.012 0.000 0.993 34 Q CA 1.878 57.654 55.803 -0.044 0.000 0.862 34 Q CB -0.331 28.383 28.738 -0.041 0.000 0.915 34 Q HN 0.276 nan 8.270 nan 0.000 0.416 35 P HA -0.176 nan 4.420 nan 0.000 0.217 35 P C 1.077 178.394 177.300 0.028 0.000 1.148 35 P CA 0.973 64.073 63.100 0.000 0.000 0.828 35 P CB -0.047 31.648 31.700 -0.009 0.000 0.783 36 L N -1.404 119.847 121.223 0.046 0.000 2.168 36 L HA 0.051 4.391 4.340 -0.000 0.000 0.203 36 L C 2.084 179.081 176.870 0.212 0.000 1.078 36 L CA 1.463 56.371 54.840 0.112 0.000 0.780 36 L CB -1.376 40.731 42.059 0.080 0.000 0.939 36 L HN -0.146 nan 8.230 nan 0.000 0.451 37 L N -0.502 120.804 121.223 0.139 0.000 2.191 37 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 37 L C 2.317 179.290 176.870 0.171 0.000 1.103 37 L CA 1.080 56.035 54.840 0.192 0.000 0.769 37 L CB -0.481 41.627 42.059 0.082 0.000 0.908 37 L HN 0.350 nan 8.230 nan 0.000 0.438 38 E N -0.203 120.049 120.200 0.087 0.000 2.267 38 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 38 E C 1.948 178.552 176.600 0.005 0.000 0.998 38 E CA 0.807 57.230 56.400 0.037 0.000 0.830 38 E CB 0.072 29.779 29.700 0.012 0.000 0.751 38 E HN 0.495 nan 8.360 nan 0.000 0.491 39 Q N -0.874 118.921 119.800 -0.008 0.000 2.425 39 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 39 Q C 0.119 175.885 176.000 -0.390 0.000 0.933 39 Q CA 0.360 56.047 55.803 -0.193 0.000 0.939 39 Q CB 0.440 29.021 28.738 -0.263 0.000 1.044 39 Q HN 0.269 nan 8.270 nan 0.000 0.513 40 H N -1.640 117.429 119.070 -0.002 0.000 2.771 40 H HA 0.394 4.950 4.556 -0.000 0.000 0.344 40 H C -0.730 174.573 175.328 -0.042 0.000 1.260 40 H CA -0.984 55.040 56.048 -0.039 0.000 1.276 40 H CB 1.287 31.045 29.762 -0.007 0.000 1.881 40 H HN -0.220 nan 8.280 nan 0.000 0.615 41 V N 2.894 122.851 119.914 0.072 0.000 2.364 41 V HA 0.193 4.313 4.120 -0.000 0.000 0.272 41 V C 0.301 176.462 176.094 0.112 0.000 1.036 41 V CA -0.502 61.819 62.300 0.034 0.000 0.880 41 V CB 0.567 32.423 31.823 0.054 0.000 0.991 41 V HN 0.292 nan 8.190 nan 0.000 0.460 42 L N 5.828 127.044 121.223 -0.012 0.000 2.289 42 L HA 0.612 4.952 4.340 -0.000 0.000 0.285 42 L C -0.893 175.893 176.870 -0.141 0.000 1.049 42 L CA -0.467 54.393 54.840 0.034 0.000 0.804 42 L CB 0.943 43.025 42.059 0.038 0.000 1.195 42 L HN 0.512 nan 8.230 nan 0.000 0.428 43 Y N 1.319 121.649 120.300 0.050 0.000 2.570 43 Y HA 0.833 5.382 4.550 -0.000 0.000 0.345 43 Y C 0.118 176.021 175.900 0.005 0.000 1.014 43 Y CA -0.736 57.379 58.100 0.025 0.000 1.063 43 Y CB 2.326 40.797 38.460 0.019 0.000 1.272 43 Y HN 0.667 nan 8.280 nan 0.000 0.477 44 A N -0.015 122.893 122.820 0.146 0.000 2.586 44 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 44 A C -0.809 176.793 177.584 0.031 0.000 1.086 44 A CA -0.729 51.344 52.037 0.059 0.000 0.665 44 A CB 0.451 19.476 19.000 0.040 0.000 1.279 44 A HN 0.681 nan 8.150 nan 0.000 0.423 45 T N -0.573 113.978 114.554 -0.005 0.000 2.828 45 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 45 T C 1.613 176.320 174.700 0.011 0.000 1.019 45 T CA 0.181 62.276 62.100 -0.008 0.000 1.031 45 T CB 0.915 69.768 68.868 -0.025 0.000 1.001 45 T HN 1.818 nan 8.240 nan 0.000 0.531 46 G N 1.383 110.189 108.800 0.009 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 1.478 176.391 174.900 0.021 0.000 1.259 46 G CA 1.754 46.861 45.100 0.013 0.000 0.793 46 G HN 0.806 nan 8.290 nan 0.000 0.633 47 T N 0.403 114.976 114.554 0.030 0.000 2.737 47 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 47 T C 2.557 177.284 174.700 0.045 0.000 1.038 47 T CA 1.892 64.015 62.100 0.039 0.000 1.144 47 T CB -0.764 68.135 68.868 0.053 0.000 0.866 47 T HN 0.323 nan 8.240 nan 0.000 0.434 48 T N 1.493 116.078 114.554 0.053 0.000 2.652 48 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 48 T C 2.331 177.054 174.700 0.039 0.000 1.039 48 T CA 1.510 63.641 62.100 0.052 0.000 1.153 48 T CB -1.073 67.823 68.868 0.047 0.000 0.863 48 T HN 0.540 nan 8.240 nan 0.000 0.428 49 G N 1.917 110.735 108.800 0.030 0.000 2.469 49 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 49 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 49 G C 1.641 176.553 174.900 0.020 0.000 1.150 49 G CA 0.789 45.904 45.100 0.024 0.000 0.763 49 G HN 0.444 nan 8.290 nan 0.000 0.561 50 N N 0.172 118.884 118.700 0.020 0.000 2.216 50 N HA 0.020 4.760 4.740 -0.000 0.000 0.183 50 N C 2.344 177.866 175.510 0.020 0.000 1.017 50 N CA 0.635 53.695 53.050 0.016 0.000 0.861 50 N CB -0.110 38.386 38.487 0.015 0.000 0.986 50 N HN 0.284 nan 8.380 nan 0.000 0.428 51 L N 0.862 122.102 121.223 0.028 0.000 2.093 51 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 51 L C 2.269 179.159 176.870 0.032 0.000 1.085 51 L CA 0.775 55.634 54.840 0.031 0.000 0.755 51 L CB -0.312 41.772 42.059 0.041 0.000 0.904 51 L HN 0.101 nan 8.230 nan 0.000 0.435 52 I N -0.242 120.349 120.570 0.035 0.000 2.163 52 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 52 I C 2.809 178.941 176.117 0.025 0.000 1.081 52 I CA 1.718 63.041 61.300 0.038 0.000 1.353 52 I CB -0.248 37.779 38.000 0.045 0.000 1.054 52 I HN 0.334 nan 8.210 nan 0.000 0.407 53 S N 1.104 116.815 115.700 0.017 0.000 2.382 53 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 53 S C 2.406 177.011 174.600 0.008 0.000 1.027 53 S CA 1.212 59.417 58.200 0.008 0.000 0.991 53 S CB -0.842 62.358 63.200 0.000 0.000 0.823 53 S HN 0.466 nan 8.310 nan 0.000 0.469 54 R N 1.127 121.633 120.500 0.011 0.000 2.148 54 R HA 0.455 4.795 4.340 -0.000 0.000 0.227 54 R C 2.442 178.748 176.300 0.010 0.000 1.103 54 R CA 1.544 57.650 56.100 0.009 0.000 0.983 54 R CB -1.561 28.746 30.300 0.011 0.000 0.874 54 R HN 0.758 nan 8.270 nan 0.000 0.451 55 A N -0.057 122.772 122.820 0.015 0.000 2.014 55 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 55 A C 2.355 179.946 177.584 0.011 0.000 1.188 55 A CA 1.713 53.758 52.037 0.014 0.000 0.731 55 A CB 0.019 19.032 19.000 0.022 0.000 0.858 55 A HN 0.609 nan 8.150 nan 0.000 0.464 56 T N -5.502 109.059 114.554 0.011 0.000 3.001 56 T HA 0.403 4.753 4.350 -0.000 0.000 0.251 56 T C 1.483 176.184 174.700 0.002 0.000 1.040 56 T CA 1.192 63.296 62.100 0.006 0.000 0.985 56 T CB 0.298 69.172 68.868 0.010 0.000 1.011 56 T HN 1.607 nan 8.240 nan 0.000 0.509 57 G N 1.564 110.366 108.800 0.002 0.000 2.184 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 57 G C 0.084 174.982 174.900 -0.004 0.000 0.975 57 G CA 0.494 45.593 45.100 -0.002 0.000 0.642 57 G HN 0.607 nan 8.290 nan 0.000 0.536 58 M N 0.638 120.238 119.600 -0.001 0.000 2.226 58 M HA 0.158 4.638 4.480 -0.000 0.000 0.324 58 M C 0.860 177.154 176.300 -0.010 0.000 1.112 58 M CA -0.141 55.158 55.300 -0.002 0.000 1.176 58 M CB 0.410 33.015 32.600 0.008 0.000 1.430 58 M HN 0.289 nan 8.290 nan 0.000 0.462 59 N N 1.911 120.599 118.700 -0.020 0.000 2.408 59 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 59 N C -1.936 173.541 175.510 -0.055 0.000 1.064 59 N CA -0.254 52.774 53.050 -0.037 0.000 0.952 59 N CB 0.747 39.207 38.487 -0.046 0.000 1.093 59 N HN 0.314 nan 8.380 nan 0.000 0.490 60 V N 3.748 123.629 119.914 -0.055 0.000 2.487 60 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 60 V C -0.017 176.018 176.094 -0.100 0.000 1.028 60 V CA -1.118 61.139 62.300 -0.072 0.000 0.860 60 V CB 1.555 33.365 31.823 -0.022 0.000 0.991 60 V HN 0.649 nan 8.190 nan 0.000 0.427 61 N N 3.905 122.490 118.700 -0.192 0.000 2.448 61 N HA 0.346 5.086 4.740 -0.000 0.000 0.250 61 N C 0.072 175.562 175.510 -0.033 0.000 1.136 61 N CA 0.024 52.974 53.050 -0.166 0.000 0.953 61 N CB 1.660 39.919 38.487 -0.380 0.000 1.251 61 N HN 0.846 nan 8.380 nan 0.000 0.502 62 A N 3.819 126.633 122.820 -0.010 0.000 2.328 62 A HA 0.458 4.778 4.320 -0.000 0.000 0.284 62 A C 0.791 178.391 177.584 0.026 0.000 1.160 62 A CA -0.429 51.618 52.037 0.017 0.000 0.818 62 A CB 0.664 19.668 19.000 0.008 0.000 1.087 62 A HN 0.513 nan 8.150 nan 0.000 0.504 63 M N 1.746 121.366 119.600 0.034 0.000 2.416 63 M HA 0.441 4.921 4.480 -0.000 0.000 0.227 63 M C 0.204 176.508 176.300 0.007 0.000 1.063 63 M CA -0.432 54.882 55.300 0.023 0.000 1.192 63 M CB -0.422 32.190 32.600 0.021 0.000 1.274 63 M HN 0.503 nan 8.290 nan 0.000 0.645 64 L N 0.469 121.691 121.223 -0.002 0.000 2.472 64 L HA 0.123 4.463 4.340 -0.000 0.000 0.260 64 L C 0.960 177.821 176.870 -0.015 0.000 1.209 64 L CA -0.151 54.683 54.840 -0.009 0.000 0.817 64 L CB 0.668 42.718 42.059 -0.015 0.000 1.106 64 L HN 0.675 nan 8.230 nan 0.000 0.479 65 S N 0.578 116.267 115.700 -0.019 0.000 2.566 65 S HA 0.050 4.520 4.470 -0.000 0.000 0.280 65 S C 1.257 175.825 174.600 -0.052 0.000 1.343 65 S CA 0.140 58.326 58.200 -0.024 0.000 1.036 65 S CB 1.138 64.320 63.200 -0.030 0.000 0.866 65 S HN 0.760 nan 8.310 nan 0.000 0.526 66 G N 4.371 113.144 108.800 -0.045 0.000 2.491 66 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 66 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 66 G C -1.088 173.661 174.900 -0.252 0.000 1.180 66 G CA 0.961 46.023 45.100 -0.064 0.000 0.774 66 G HN 0.652 nan 8.290 nan 0.000 0.562 67 P HA -0.028 nan 4.420 nan 0.000 0.219 67 P C 1.739 178.923 177.300 -0.194 0.000 1.146 67 P CA 1.022 63.798 63.100 -0.539 0.000 0.808 67 P CB 0.046 31.480 31.700 -0.444 0.000 0.779 68 M N -2.376 117.149 119.600 -0.126 0.000 2.494 68 M HA 0.332 4.812 4.480 -0.000 0.000 0.232 68 M C 1.188 177.463 176.300 -0.041 0.000 1.137 68 M CA 0.698 55.960 55.300 -0.063 0.000 1.012 68 M CB -0.689 31.884 32.600 -0.044 0.000 1.567 68 M HN 0.157 nan 8.290 nan 0.000 0.486 69 G N -0.777 107.997 108.800 -0.043 0.000 2.227 69 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.168 69 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.168 69 G C 0.991 175.879 174.900 -0.021 0.000 1.006 69 G CA 0.010 45.098 45.100 -0.021 0.000 0.684 69 G HN 0.466 nan 8.290 nan 0.000 0.489 70 G N 0.772 109.554 108.800 -0.030 0.000 2.442 70 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.219 70 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.219 70 G C 1.208 176.083 174.900 -0.042 0.000 1.141 70 G CA 1.844 46.925 45.100 -0.031 0.000 0.763 70 G HN 0.424 nan 8.290 nan 0.000 0.554 71 D N 0.265 120.648 120.400 -0.028 0.000 2.144 71 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 71 D C 2.683 178.964 176.300 -0.031 0.000 0.978 71 D CA 0.733 54.707 54.000 -0.043 0.000 0.833 71 D CB -0.176 40.651 40.800 0.045 0.000 0.961 71 D HN 0.406 nan 8.370 nan 0.000 0.470 72 Q N 0.054 119.848 119.800 -0.009 0.000 2.230 72 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 72 Q C 2.103 178.084 176.000 -0.032 0.000 0.963 72 Q CA 0.597 56.394 55.803 -0.010 0.000 0.866 72 Q CB 0.041 28.781 28.738 0.003 0.000 0.931 72 Q HN 0.427 nan 8.270 nan 0.000 0.452 73 Q N -0.027 119.750 119.800 -0.037 0.000 2.046 73 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 73 Q C 2.253 178.209 176.000 -0.073 0.000 0.975 73 Q CA 1.355 57.129 55.803 -0.047 0.000 0.836 73 Q CB 0.046 28.764 28.738 -0.034 0.000 0.896 73 Q HN 0.195 nan 8.270 nan 0.000 0.428 74 V N 0.474 120.340 119.914 -0.080 0.000 2.295 74 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 74 V C 2.249 178.278 176.094 -0.108 0.000 1.049 74 V CA 1.999 64.233 62.300 -0.110 0.000 1.024 74 V CB -1.201 30.546 31.823 -0.127 0.000 0.648 74 V HN 0.541 nan 8.190 nan 0.000 0.447 75 G N -0.361 108.394 108.800 -0.074 0.000 2.440 75 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.218 75 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.218 75 G C 1.768 176.622 174.900 -0.076 0.000 1.154 75 G CA 1.111 46.183 45.100 -0.047 0.000 0.767 75 G HN 0.617 nan 8.290 nan 0.000 0.552 76 A N 0.482 123.250 122.820 -0.085 0.000 1.902 76 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 76 A C 2.443 179.920 177.584 -0.180 0.000 1.181 76 A CA 1.258 53.227 52.037 -0.113 0.000 0.623 76 A CB -0.378 18.569 19.000 -0.089 0.000 0.818 76 A HN 0.363 nan 8.150 nan 0.000 0.443 77 L N -0.662 120.450 121.223 -0.185 0.000 2.046 77 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 77 L C 2.498 179.193 176.870 -0.291 0.000 1.077 77 L CA 1.172 55.864 54.840 -0.246 0.000 0.747 77 L CB -0.502 41.391 42.059 -0.277 0.000 0.896 77 L HN 0.386 nan 8.230 nan 0.000 0.432 78 I N -0.189 120.234 120.570 -0.246 0.000 2.163 78 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 78 I C 2.794 178.623 176.117 -0.480 0.000 1.085 78 I CA 1.770 62.920 61.300 -0.250 0.000 1.347 78 I CB -0.322 37.614 38.000 -0.106 0.000 1.044 78 I HN 0.361 nan 8.210 nan 0.000 0.408 79 S N 0.072 115.455 115.700 -0.528 0.000 2.442 79 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 79 S C 1.588 175.599 174.600 -0.981 0.000 1.007 79 S CA 1.086 58.684 58.200 -1.003 0.000 0.965 79 S CB -0.423 62.558 63.200 -0.366 0.000 0.773 79 S HN 0.505 nan 8.310 nan 0.000 0.504 80 E N 0.629 120.477 120.200 -0.587 0.000 2.479 80 E HA 0.296 4.646 4.350 -0.000 0.000 0.193 80 E C 1.068 177.409 176.600 -0.432 0.000 1.049 80 E CA 0.157 56.280 56.400 -0.461 0.000 0.870 80 E CB -0.106 29.409 29.700 -0.309 0.000 0.944 80 E HN 0.702 nan 8.360 nan 0.000 0.492 81 G N 1.988 110.496 108.800 -0.488 0.000 2.160 81 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 81 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 81 G C 0.719 175.450 174.900 -0.282 0.000 1.008 81 G CA 0.561 45.453 45.100 -0.347 0.000 0.724 81 G HN 0.255 nan 8.290 nan 0.000 0.514 82 K N -0.888 119.316 120.400 -0.326 0.000 2.367 82 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 82 K C 0.570 176.912 176.600 -0.429 0.000 1.027 82 K CA 0.133 56.183 56.287 -0.396 0.000 1.075 82 K CB 0.764 33.033 32.500 -0.385 0.000 0.845 82 K HN 0.346 nan 8.250 nan 0.000 0.529 83 I N 1.412 121.805 120.570 -0.295 0.000 2.465 83 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 83 I C 0.091 176.162 176.117 -0.076 0.000 1.014 83 I CA -0.208 60.969 61.300 -0.205 0.000 1.093 83 I CB 1.857 39.725 38.000 -0.220 0.000 1.267 83 I HN -0.016 nan 8.210 nan 0.000 0.431 84 D N 4.103 124.511 120.400 0.013 0.000 2.423 84 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 84 D C 0.180 176.502 176.300 0.038 0.000 1.060 84 D CA 0.834 54.850 54.000 0.028 0.000 0.872 84 D CB 1.722 42.546 40.800 0.041 0.000 1.012 84 D HN 0.160 nan 8.370 nan 0.000 0.503 85 V N 1.662 121.607 119.914 0.052 0.000 2.733 85 V HA 0.318 4.437 4.120 -0.000 0.000 0.306 85 V C -1.240 174.907 176.094 0.088 0.000 1.084 85 V CA -0.963 61.393 62.300 0.094 0.000 0.905 85 V CB 2.978 34.892 31.823 0.150 0.000 1.010 85 V HN -0.064 nan 8.190 nan 0.000 0.424 86 L N 6.078 127.356 121.223 0.091 0.000 2.343 86 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 86 L C -0.956 175.968 176.870 0.090 0.000 0.996 86 L CA -0.047 54.839 54.840 0.077 0.000 0.831 86 L CB 1.349 43.456 42.059 0.081 0.000 1.232 86 L HN 0.479 nan 8.230 nan 0.000 0.413 87 I N 6.563 127.155 120.570 0.038 0.000 2.337 87 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 87 I C -0.833 175.297 176.117 0.022 0.000 1.041 87 I CA -0.050 61.219 61.300 -0.052 0.000 1.199 87 I CB 0.534 38.365 38.000 -0.282 0.000 1.370 87 I HN 0.623 nan 8.210 nan 0.000 0.470 88 F N 6.715 126.667 119.950 0.004 0.000 2.434 88 F HA 0.436 4.963 4.527 -0.000 0.000 0.367 88 F C -0.535 175.441 175.800 0.292 0.000 1.093 88 F CA -0.742 57.304 58.000 0.077 0.000 1.085 88 F CB 0.822 39.883 39.000 0.103 0.000 1.322 88 F HN 0.265 nan 8.300 nan 0.000 0.452 89 F N 7.022 127.101 119.950 0.215 0.000 2.567 89 F HA 0.067 4.594 4.527 -0.000 0.000 0.352 89 F C 0.470 176.187 175.800 -0.138 0.000 1.229 89 F CA -0.869 57.099 58.000 -0.053 0.000 1.228 89 F CB 0.081 39.051 39.000 -0.050 0.000 1.568 89 F HN 0.448 nan 8.300 nan 0.000 0.634 90 W N 2.100 123.154 121.300 -0.410 0.000 2.215 90 W HA 0.249 4.909 4.660 -0.000 0.000 0.342 90 W C -0.523 175.932 176.519 -0.107 0.000 1.237 90 W CA -0.938 56.025 57.345 -0.637 0.000 1.283 90 W CB 0.369 29.241 29.460 -0.980 0.000 1.131 90 W HN 0.215 nan 8.180 nan 0.000 0.606 91 D N 3.576 124.231 120.400 0.424 0.000 2.339 91 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 91 D C -1.297 174.999 176.300 -0.006 0.000 1.183 91 D CA -2.326 51.745 54.000 0.117 0.000 0.859 91 D CB 1.406 42.329 40.800 0.204 0.000 1.067 91 D HN 0.096 nan 8.370 nan 0.000 0.484 92 P HA 0.075 nan 4.420 nan 0.000 0.249 92 P C 0.736 177.967 177.300 -0.116 0.000 1.229 92 P CA 0.245 63.131 63.100 -0.358 0.000 0.788 92 P CB 0.407 31.707 31.700 -0.667 0.000 1.072 93 L N -1.371 119.787 121.223 -0.108 0.000 3.122 93 L HA 0.349 4.688 4.340 -0.000 0.000 0.274 93 L C 0.104 176.917 176.870 -0.095 0.000 1.222 93 L CA 0.033 54.819 54.840 -0.090 0.000 1.028 93 L CB 0.023 42.020 42.059 -0.104 0.000 1.386 93 L HN -0.119 nan 8.230 nan 0.000 0.578 94 N N 0.557 119.213 118.700 -0.074 0.000 2.308 94 N HA 0.480 5.220 4.740 -0.000 0.000 0.283 94 N C -0.880 174.605 175.510 -0.042 0.000 1.105 94 N CA -0.287 52.705 53.050 -0.097 0.000 0.840 94 N CB 2.645 41.011 38.487 -0.201 0.000 1.633 94 N HN -0.061 nan 8.380 nan 0.000 0.476 95 A N 1.126 123.920 122.820 -0.043 0.000 2.366 95 A HA 0.537 4.857 4.320 -0.000 0.000 0.272 95 A C 0.229 177.772 177.584 -0.067 0.000 1.135 95 A CA -0.428 51.587 52.037 -0.036 0.000 0.804 95 A CB 0.097 19.082 19.000 -0.025 0.000 1.064 95 A HN 0.381 nan 8.150 nan 0.000 0.499 96 V N 1.675 121.522 119.914 -0.112 0.000 2.513 96 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 96 V C -1.697 174.330 176.094 -0.112 0.000 1.035 96 V CA -1.636 60.555 62.300 -0.182 0.000 0.889 96 V CB 1.237 32.766 31.823 -0.491 0.000 0.988 96 V HN 0.739 nan 8.190 nan 0.000 0.440 97 P HA -0.176 nan 4.420 nan 0.000 0.216 97 P C 0.800 178.156 177.300 0.094 0.000 1.150 97 P CA 1.631 64.773 63.100 0.070 0.000 0.837 97 P CB -0.209 31.561 31.700 0.117 0.000 0.786 98 H N -1.203 117.870 119.070 0.005 0.000 2.704 98 H HA 0.242 4.798 4.556 -0.000 0.000 0.315 98 H C 0.717 176.066 175.328 0.037 0.000 1.117 98 H CA -0.203 55.861 56.048 0.026 0.000 1.129 98 H CB -0.890 28.900 29.762 0.046 0.000 1.439 98 H HN 0.062 nan 8.280 nan 0.000 0.528 99 D N 2.248 122.565 120.400 -0.138 0.000 2.123 99 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 99 D C -0.486 175.772 176.300 -0.071 0.000 0.992 99 D CA 0.999 54.915 54.000 -0.140 0.000 0.833 99 D CB -0.333 40.402 40.800 -0.108 0.000 0.954 99 D HN 0.306 nan 8.370 nan 0.000 0.455 100 P HA -0.108 nan 4.420 nan 0.000 0.216 100 P C 0.650 177.963 177.300 0.021 0.000 1.150 100 P CA 1.416 64.512 63.100 -0.006 0.000 0.837 100 P CB -0.057 31.650 31.700 0.012 0.000 0.786 101 D N -0.417 120.026 120.400 0.072 0.000 2.117 101 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 101 D C 2.073 178.449 176.300 0.127 0.000 0.987 101 D CA 0.826 54.894 54.000 0.114 0.000 0.829 101 D CB -1.009 39.911 40.800 0.201 0.000 0.961 101 D HN -0.030 nan 8.370 nan 0.000 0.460 102 V N 0.456 120.446 119.914 0.127 0.000 2.261 102 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 102 V C 2.182 178.279 176.094 0.005 0.000 1.047 102 V CA 1.632 64.030 62.300 0.163 0.000 1.015 102 V CB -0.354 31.489 31.823 0.033 0.000 0.642 102 V HN 0.058 nan 8.190 nan 0.000 0.446 103 K N 0.444 120.783 120.400 -0.101 0.000 2.097 103 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 103 K C 2.150 178.720 176.600 -0.050 0.000 1.049 103 K CA 1.425 57.631 56.287 -0.135 0.000 0.933 103 K CB -0.796 31.624 32.500 -0.133 0.000 0.717 103 K HN 0.478 nan 8.250 nan 0.000 0.442 104 A N 0.352 123.169 122.820 -0.005 0.000 1.930 104 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 104 A C 2.021 179.628 177.584 0.039 0.000 1.175 104 A CA 1.170 53.217 52.037 0.017 0.000 0.627 104 A CB -0.515 18.502 19.000 0.028 0.000 0.815 104 A HN 0.245 nan 8.150 nan 0.000 0.443 105 L N -0.184 121.078 121.223 0.066 0.000 2.027 105 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 105 L C 2.217 179.146 176.870 0.100 0.000 1.074 105 L CA 1.641 56.531 54.840 0.084 0.000 0.745 105 L CB -0.592 41.530 42.059 0.106 0.000 0.898 105 L HN 0.387 nan 8.230 nan 0.000 0.433 106 L N -0.774 120.504 121.223 0.092 0.000 2.141 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 106 L C 2.775 179.660 176.870 0.025 0.000 1.094 106 L CA 1.199 56.072 54.840 0.054 0.000 0.763 106 L CB -0.534 41.487 42.059 -0.064 0.000 0.908 106 L HN 0.321 nan 8.230 nan 0.000 0.437 107 R N 0.451 120.956 120.500 0.007 0.000 2.075 107 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 107 R C 2.320 178.630 176.300 0.017 0.000 1.126 107 R CA 1.203 57.300 56.100 -0.003 0.000 0.963 107 R CB -0.089 30.202 30.300 -0.014 0.000 0.858 107 R HN 0.332 nan 8.270 nan 0.000 0.435 108 L N 0.135 121.394 121.223 0.060 0.000 2.093 108 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 108 L C 2.534 179.514 176.870 0.183 0.000 1.085 108 L CA 1.217 56.138 54.840 0.134 0.000 0.755 108 L CB -0.467 41.692 42.059 0.168 0.000 0.904 108 L HN 0.323 nan 8.230 nan 0.000 0.435 109 A N -0.804 122.095 122.820 0.132 0.000 2.019 109 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 109 A C 2.254 179.899 177.584 0.103 0.000 1.164 109 A CA 2.119 54.236 52.037 0.133 0.000 0.644 109 A CB -0.623 18.445 19.000 0.112 0.000 0.805 109 A HN 0.385 nan 8.150 nan 0.000 0.449 110 T N -0.650 113.936 114.554 0.054 0.000 2.809 110 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 110 T C 1.895 176.572 174.700 -0.038 0.000 1.039 110 T CA 1.384 63.491 62.100 0.012 0.000 1.141 110 T CB -0.338 68.525 68.868 -0.008 0.000 0.869 110 T HN 0.142 nan 8.240 nan 0.000 0.437 111 V N -0.093 119.762 119.914 -0.098 0.000 2.343 111 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 111 V C 1.795 177.646 176.094 -0.405 0.000 1.051 111 V CA 1.381 63.507 62.300 -0.289 0.000 1.036 111 V CB -0.625 30.947 31.823 -0.418 0.000 0.654 111 V HN 0.631 nan 8.190 nan 0.000 0.451 112 W N -0.551 120.730 121.300 -0.031 0.000 3.292 112 W HA 0.242 4.902 4.660 -0.000 0.000 0.263 112 W C 1.164 177.674 176.519 -0.015 0.000 1.318 112 W CA 0.210 57.537 57.345 -0.031 0.000 1.663 112 W CB -0.420 29.014 29.460 -0.043 0.000 1.114 112 W HN 0.357 nan 8.180 nan 0.000 0.706 113 N N 1.483 120.251 118.700 0.113 0.000 2.714 113 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 113 N C -0.673 174.905 175.510 0.113 0.000 1.024 113 N CA 1.141 54.244 53.050 0.089 0.000 0.726 113 N CB -1.428 37.097 38.487 0.062 0.000 0.908 113 N HN 0.388 nan 8.380 nan 0.000 0.542 114 I N -2.862 117.780 120.570 0.120 0.000 2.648 114 I HA 0.748 4.918 4.170 -0.000 0.000 0.304 114 I C -2.079 174.097 176.117 0.100 0.000 1.009 114 I CA -2.546 58.817 61.300 0.105 0.000 1.114 114 I CB 1.677 39.734 38.000 0.096 0.000 1.293 114 I HN -0.151 nan 8.210 nan 0.000 0.449 115 P HA 0.167 nan 4.420 nan 0.000 0.264 115 P C -0.978 176.392 177.300 0.117 0.000 1.193 115 P CA 0.020 63.191 63.100 0.119 0.000 0.763 115 P CB 0.693 32.486 31.700 0.154 0.000 0.810 116 V N 2.430 122.409 119.914 0.109 0.000 2.638 116 V HA 0.759 4.878 4.120 -0.000 0.000 0.306 116 V C -0.188 175.970 176.094 0.107 0.000 1.052 116 V CA -0.904 61.465 62.300 0.115 0.000 0.885 116 V CB 1.965 33.858 31.823 0.117 0.000 0.999 116 V HN 0.611 nan 8.190 nan 0.000 0.424 117 A N 2.131 125.022 122.820 0.118 0.000 2.343 117 A HA 0.744 5.064 4.320 -0.000 0.000 0.308 117 A C 0.431 178.122 177.584 0.178 0.000 1.092 117 A CA 0.100 52.199 52.037 0.104 0.000 0.751 117 A CB 1.656 20.692 19.000 0.061 0.000 1.203 117 A HN 1.056 nan 8.150 nan 0.000 0.452 118 T N -1.446 113.176 114.554 0.113 0.000 3.044 118 T HA 0.282 4.632 4.350 -0.000 0.000 0.260 118 T C 0.144 174.717 174.700 -0.212 0.000 1.019 118 T CA 0.212 62.371 62.100 0.099 0.000 0.921 118 T CB -0.663 68.301 68.868 0.160 0.000 1.053 118 T HN 0.840 nan 8.240 nan 0.000 0.533 119 N N -0.850 117.659 118.700 -0.318 0.000 2.708 119 N HA 0.384 5.124 4.740 -0.000 0.000 0.257 119 N C 0.499 175.633 175.510 -0.627 0.000 1.373 119 N CA -0.913 51.718 53.050 -0.698 0.000 0.843 119 N CB 1.121 39.341 38.487 -0.446 0.000 1.503 119 N HN -0.182 nan 8.380 nan 0.000 0.504 120 V N 0.132 119.624 119.914 -0.704 0.000 2.332 120 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 120 V C 2.472 178.545 176.094 -0.036 0.000 1.055 120 V CA 2.714 64.845 62.300 -0.282 0.000 1.038 120 V CB -1.410 30.345 31.823 -0.115 0.000 0.651 120 V HN 0.875 nan 8.190 nan 0.000 0.450 121 A N -0.073 122.717 122.820 -0.050 0.000 1.883 121 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 121 A C 2.402 180.051 177.584 0.107 0.000 1.186 121 A CA 2.744 54.818 52.037 0.062 0.000 0.624 121 A CB -1.051 17.931 19.000 -0.030 0.000 0.822 121 A HN 0.524 nan 8.150 nan 0.000 0.444 122 T N 0.078 114.621 114.554 -0.017 0.000 2.821 122 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 122 T C 2.222 176.983 174.700 0.103 0.000 1.046 122 T CA 1.348 63.452 62.100 0.007 0.000 1.139 122 T CB -0.421 68.424 68.868 -0.038 0.000 0.871 122 T HN 0.603 nan 8.240 nan 0.000 0.454 123 A N 2.095 124.943 122.820 0.046 0.000 1.877 123 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 123 A C 2.141 179.876 177.584 0.252 0.000 1.186 123 A CA 1.768 53.807 52.037 0.004 0.000 0.620 123 A CB -0.687 18.038 19.000 -0.458 0.000 0.822 123 A HN 0.319 nan 8.150 nan 0.000 0.443 124 D N -0.987 119.635 120.400 0.371 0.000 2.097 124 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 124 D C 1.616 178.020 176.300 0.172 0.000 0.989 124 D CA 1.066 55.279 54.000 0.354 0.000 0.827 124 D CB -0.448 40.578 40.800 0.376 0.000 0.966 124 D HN 0.415 nan 8.370 nan 0.000 0.456 125 F N 0.836 120.816 119.950 0.051 0.000 2.126 125 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 125 F C 2.416 178.214 175.800 -0.004 0.000 1.096 125 F CA 0.742 58.753 58.000 0.019 0.000 1.255 125 F CB -0.318 38.694 39.000 0.020 0.000 0.997 125 F HN -0.038 nan 8.300 nan 0.000 0.479 126 I N -0.733 119.944 120.570 0.178 0.000 2.233 126 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 126 I C 2.455 178.492 176.117 -0.132 0.000 1.093 126 I CA 1.205 62.559 61.300 0.090 0.000 1.380 126 I CB -0.338 37.734 38.000 0.120 0.000 1.067 126 I HN 0.053 nan 8.210 nan 0.000 0.413 127 I N 0.339 120.706 120.570 -0.339 0.000 2.493 127 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 127 I C 2.066 177.872 176.117 -0.519 0.000 1.160 127 I CA 1.455 62.231 61.300 -0.874 0.000 1.445 127 I CB 0.024 37.575 38.000 -0.749 0.000 1.086 127 I HN 0.306 nan 8.210 nan 0.000 0.433 128 Q N -0.354 119.290 119.800 -0.260 0.000 2.444 128 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 128 Q C 0.749 176.697 176.000 -0.087 0.000 0.948 128 Q CA -0.142 55.565 55.803 -0.161 0.000 0.946 128 Q CB 0.330 28.968 28.738 -0.167 0.000 1.027 128 Q HN 0.270 nan 8.270 nan 0.000 0.513 129 S N 1.111 116.789 115.700 -0.037 0.000 2.564 129 S HA 0.075 4.545 4.470 -0.000 0.000 0.278 129 S C -1.396 173.252 174.600 0.079 0.000 1.333 129 S CA -1.497 56.721 58.200 0.029 0.000 1.048 129 S CB 0.740 63.995 63.200 0.092 0.000 0.900 129 S HN 0.121 nan 8.310 nan 0.000 0.505 130 P HA -0.149 nan 4.420 nan 0.000 0.215 130 P C 0.371 177.778 177.300 0.177 0.000 1.157 130 P CA 1.602 64.726 63.100 0.040 0.000 0.868 130 P CB -0.198 31.453 31.700 -0.081 0.000 0.788 131 H N -2.629 116.513 119.070 0.120 0.000 2.566 131 H HA 0.090 4.646 4.556 -0.000 0.000 0.280 131 H C 1.460 176.864 175.328 0.127 0.000 1.042 131 H CA -0.484 55.626 56.048 0.104 0.000 1.168 131 H CB -0.546 29.262 29.762 0.077 0.000 1.340 131 H HN 0.068 nan 8.280 nan 0.000 0.597 132 F N 1.320 121.360 119.950 0.149 0.000 2.325 132 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 132 F C 1.363 177.250 175.800 0.144 0.000 1.090 132 F CA 0.976 59.034 58.000 0.097 0.000 1.392 132 F CB 0.271 39.297 39.000 0.044 0.000 1.053 132 F HN 0.117 nan 8.300 nan 0.000 0.521 133 N N 0.161 119.000 118.700 0.232 0.000 2.235 133 N HA 0.046 4.786 4.740 -0.000 0.000 0.209 133 N C -0.789 174.772 175.510 0.084 0.000 1.122 133 N CA 0.185 53.345 53.050 0.183 0.000 0.845 133 N CB 0.183 38.797 38.487 0.211 0.000 1.004 133 N HN 0.224 nan 8.380 nan 0.000 0.499 134 D N 0.275 120.718 120.400 0.071 0.000 2.299 134 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 134 D C -0.179 176.094 176.300 -0.044 0.000 0.982 134 D CA -0.492 53.512 54.000 0.008 0.000 0.924 134 D CB 1.726 42.516 40.800 -0.017 0.000 1.238 134 D HN 0.006 nan 8.370 nan 0.000 0.484 135 A N 0.415 123.194 122.820 -0.067 0.000 2.354 135 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 135 A C -0.422 177.099 177.584 -0.105 0.000 1.109 135 A CA -0.331 51.668 52.037 -0.064 0.000 0.800 135 A CB 0.686 19.657 19.000 -0.049 0.000 1.045 135 A HN 0.339 nan 8.150 nan 0.000 0.489 136 V N 2.487 122.358 119.914 -0.072 0.000 3.000 136 V HA 0.395 4.515 4.120 -0.000 0.000 0.300 136 V C -1.731 174.353 176.094 -0.017 0.000 1.251 136 V CA -0.887 61.367 62.300 -0.077 0.000 0.972 136 V CB 2.240 34.018 31.823 -0.074 0.000 1.065 136 V HN 0.965 nan 8.190 nan 0.000 0.431 137 D N 4.957 125.353 120.400 -0.007 0.000 2.341 137 D HA 0.586 5.226 4.640 -0.000 0.000 0.245 137 D C 0.016 176.340 176.300 0.039 0.000 1.106 137 D CA 0.506 54.517 54.000 0.018 0.000 0.905 137 D CB 1.356 42.167 40.800 0.018 0.000 1.202 137 D HN 0.775 nan 8.370 nan 0.000 0.426 138 I N -1.967 118.632 120.570 0.049 0.000 2.828 138 I HA 0.405 4.575 4.170 -0.000 0.000 0.302 138 I C -1.129 175.026 176.117 0.064 0.000 1.101 138 I CA -1.225 60.112 61.300 0.061 0.000 1.031 138 I CB 1.653 39.697 38.000 0.073 0.000 1.231 138 I HN -0.117 nan 8.210 nan 0.000 0.427 139 L N 5.479 126.737 121.223 0.058 0.000 2.326 139 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 139 L C 0.005 176.913 176.870 0.063 0.000 1.092 139 L CA -0.227 54.644 54.840 0.052 0.000 0.810 139 L CB 0.852 42.931 42.059 0.034 0.000 1.153 139 L HN 0.696 nan 8.230 nan 0.000 0.439 140 I N 1.189 121.806 120.570 0.078 0.000 2.969 140 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 140 I C -2.667 173.472 176.117 0.036 0.000 1.149 140 I CA -2.399 58.961 61.300 0.101 0.000 1.008 140 I CB 2.452 40.619 38.000 0.278 0.000 1.232 140 I HN 0.311 nan 8.210 nan 0.000 0.435 141 P HA -0.012 nan 4.420 nan 0.000 0.268 141 P C -0.934 176.392 177.300 0.043 0.000 1.205 141 P CA 0.230 63.248 63.100 -0.138 0.000 0.771 141 P CB 0.518 31.968 31.700 -0.416 0.000 0.858 142 D N 2.063 122.502 120.400 0.065 0.000 2.483 142 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 142 D C 0.957 177.371 176.300 0.190 0.000 1.173 142 D CA -0.484 53.596 54.000 0.134 0.000 0.964 142 D CB -0.539 40.314 40.800 0.089 0.000 1.046 142 D HN 0.255 nan 8.370 nan 0.000 0.517 143 Y N 3.369 123.765 120.300 0.160 0.000 2.114 143 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 143 Y C 2.461 178.504 175.900 0.238 0.000 1.165 143 Y CA 3.157 61.393 58.100 0.226 0.000 1.148 143 Y CB -0.481 38.147 38.460 0.281 0.000 0.972 143 Y HN 0.485 nan 8.280 nan 0.000 0.504 144 Q N 0.134 120.046 119.800 0.186 0.000 2.045 144 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 144 Q C 2.379 178.368 176.000 -0.018 0.000 0.991 144 Q CA 3.298 59.141 55.803 0.066 0.000 0.851 144 Q CB -1.619 27.180 28.738 0.101 0.000 0.911 144 Q HN 0.656 nan 8.270 nan 0.000 0.418 145 R N -0.601 119.914 120.500 0.025 0.000 2.115 145 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 145 R C 2.151 178.437 176.300 -0.023 0.000 1.111 145 R CA 1.863 57.965 56.100 0.003 0.000 0.976 145 R CB -1.519 28.799 30.300 0.030 0.000 0.870 145 R HN 0.934 nan 8.270 nan 0.000 0.445 146 Y N 0.488 120.698 120.300 -0.149 0.000 2.133 146 Y HA -0.100 4.449 4.550 -0.000 0.000 0.287 146 Y C 2.111 177.862 175.900 -0.250 0.000 1.134 146 Y CA 1.822 59.812 58.100 -0.184 0.000 1.133 146 Y CB -0.432 37.915 38.460 -0.187 0.000 0.987 146 Y HN 0.172 nan 8.280 nan 0.000 0.502 147 L N 1.097 122.003 121.223 -0.529 0.000 2.046 147 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 147 L C 2.501 179.165 176.870 -0.343 0.000 1.077 147 L CA 2.091 56.591 54.840 -0.567 0.000 0.747 147 L CB -1.359 40.403 42.059 -0.494 0.000 0.896 147 L HN 0.339 nan 8.230 nan 0.000 0.432 148 A N -0.962 121.723 122.820 -0.226 0.000 1.978 148 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 148 A C 1.976 179.470 177.584 -0.150 0.000 1.170 148 A CA 2.050 54.002 52.037 -0.142 0.000 0.636 148 A CB -0.792 18.156 19.000 -0.086 0.000 0.810 148 A HN 0.525 nan 8.150 nan 0.000 0.448 149 D N -0.875 119.410 120.400 -0.193 0.000 2.183 149 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 149 D C 2.171 178.352 176.300 -0.197 0.000 0.969 149 D CA 0.610 54.509 54.000 -0.169 0.000 0.842 149 D CB -0.180 40.526 40.800 -0.158 0.000 0.957 149 D HN 0.299 nan 8.370 nan 0.000 0.484 150 R N -0.070 120.251 120.500 -0.299 0.000 2.189 150 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 150 R C 0.899 177.103 176.300 -0.160 0.000 1.092 150 R CA 0.381 56.325 56.100 -0.261 0.000 0.989 150 R CB -0.127 29.952 30.300 -0.368 0.000 0.876 150 R HN 0.259 nan 8.270 nan 0.000 0.457 151 L N 0.000 121.137 121.223 -0.144 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 151 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502