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_D 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 E N 2.663 122.872 120.200 0.016 0.000 2.259 2 E HA 0.624 4.974 4.350 -0.000 0.000 0.281 2 E C -1.419 175.187 176.600 0.009 0.000 1.027 2 E CA -0.012 56.397 56.400 0.015 0.000 0.838 2 E CB 0.920 30.637 29.700 0.027 0.000 1.066 2 E HN 0.520 nan 8.360 nan 0.000 0.401 3 L N 1.980 123.208 121.223 0.009 0.000 2.330 3 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 3 L C 0.578 177.465 176.870 0.029 0.000 1.013 3 L CA -0.579 54.267 54.840 0.010 0.000 0.816 3 L CB 2.107 44.166 42.059 0.000 0.000 1.287 3 L HN 0.462 nan 8.230 nan 0.000 0.435 4 T N -0.553 114.027 114.554 0.044 0.000 2.626 4 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 4 T C -0.839 173.894 174.700 0.056 0.000 0.983 4 T CA -0.154 61.977 62.100 0.053 0.000 1.059 4 T CB 2.005 70.917 68.868 0.073 0.000 1.396 4 T HN 0.788 nan 8.240 nan 0.000 0.519 5 T N -0.388 114.199 114.554 0.055 0.000 2.916 5 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 5 T C -0.800 173.934 174.700 0.056 0.000 1.055 5 T CA -0.885 61.246 62.100 0.052 0.000 1.009 5 T CB 1.815 70.703 68.868 0.034 0.000 1.118 5 T HN 0.882 nan 8.240 nan 0.000 0.497 6 R N 0.385 120.917 120.500 0.053 0.000 2.740 6 R HA 0.655 4.995 4.340 -0.000 0.000 0.273 6 R C -1.535 174.783 176.300 0.030 0.000 0.998 6 R CA -0.604 55.522 56.100 0.043 0.000 0.900 6 R CB 2.021 32.354 30.300 0.055 0.000 1.223 6 R HN 0.690 nan 8.270 nan 0.000 0.466 7 T N 4.329 118.895 114.554 0.020 0.000 2.770 7 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 7 T C -0.135 174.574 174.700 0.015 0.000 0.988 7 T CA -0.615 61.493 62.100 0.014 0.000 0.957 7 T CB 0.680 69.554 68.868 0.010 0.000 0.930 7 T HN 0.328 nan 8.240 nan 0.000 0.443 8 L N 6.535 127.766 121.223 0.014 0.000 2.360 8 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 8 L C -1.698 175.176 176.870 0.007 0.000 1.121 8 L CA -1.968 52.880 54.840 0.014 0.000 0.845 8 L CB 0.265 42.325 42.059 0.002 0.000 1.143 8 L HN 0.319 nan 8.230 nan 0.000 0.452 9 P HA 0.010 nan 4.420 nan 0.000 0.271 9 P C 0.212 177.501 177.300 -0.017 0.000 1.233 9 P CA -0.244 62.865 63.100 0.015 0.000 0.789 9 P CB 0.975 32.704 31.700 0.049 0.000 0.951 10 A N 2.254 125.063 122.820 -0.018 0.000 1.933 10 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 10 A C 1.541 179.108 177.584 -0.028 0.000 1.175 10 A CA 1.146 53.169 52.037 -0.023 0.000 0.628 10 A CB -0.691 18.298 19.000 -0.018 0.000 0.814 10 A HN 0.521 nan 8.150 nan 0.000 0.444 11 R N 1.365 121.829 120.500 -0.061 0.000 2.235 11 R HA 0.192 4.532 4.340 -0.000 0.000 0.338 11 R C -0.664 175.601 176.300 -0.058 0.000 1.087 11 R CA -0.329 55.712 56.100 -0.099 0.000 0.948 11 R CB 0.363 30.564 30.300 -0.164 0.000 1.099 11 R HN 0.196 nan 8.270 nan 0.000 0.483 12 K N 2.754 123.248 120.400 0.157 0.000 2.154 12 K HA 0.122 4.442 4.320 -0.000 0.000 0.264 12 K C -0.557 175.977 176.600 -0.110 0.000 1.008 12 K CA -0.471 55.782 56.287 -0.056 0.000 0.937 12 K CB 0.941 33.287 32.500 -0.258 0.000 1.002 12 K HN 0.585 nan 8.250 nan 0.000 0.469 13 H N 1.185 120.318 119.070 0.106 0.000 2.641 13 H HA 0.333 4.889 4.556 -0.000 0.000 0.295 13 H C -0.286 175.130 175.328 0.147 0.000 1.070 13 H CA -0.258 55.912 56.048 0.202 0.000 1.257 13 H CB 0.180 30.005 29.762 0.104 0.000 1.393 13 H HN 0.279 nan 8.280 nan 0.000 0.464 14 I N 2.306 123.057 120.570 0.301 0.000 2.359 14 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 14 I C 0.150 176.414 176.117 0.245 0.000 0.987 14 I CA -0.878 60.557 61.300 0.225 0.000 1.225 14 I CB 1.530 39.657 38.000 0.212 0.000 1.366 14 I HN 0.567 nan 8.210 nan 0.000 0.466 15 A N 7.880 130.777 122.820 0.129 0.000 2.276 15 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 15 A C -0.655 176.947 177.584 0.031 0.000 1.229 15 A CA -0.438 51.648 52.037 0.082 0.000 0.851 15 A CB 0.440 19.429 19.000 -0.018 0.000 1.165 15 A HN 0.709 nan 8.150 nan 0.000 0.513 16 L N 3.518 124.755 121.223 0.024 0.000 2.319 16 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 16 L C -0.948 175.881 176.870 -0.069 0.000 1.005 16 L CA -0.663 54.156 54.840 -0.036 0.000 0.828 16 L CB 1.655 43.719 42.059 0.009 0.000 1.227 16 L HN 0.430 nan 8.230 nan 0.000 0.415 17 V N 1.998 121.846 119.914 -0.110 0.000 2.709 17 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 17 V C -0.386 175.760 176.094 0.086 0.000 1.062 17 V CA -0.567 61.673 62.300 -0.099 0.000 0.901 17 V CB 1.883 33.426 31.823 -0.466 0.000 1.003 17 V HN 0.822 nan 8.190 nan 0.000 0.425 18 A N 2.224 125.137 122.820 0.155 0.000 2.517 18 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 18 A C -1.022 176.760 177.584 0.329 0.000 1.050 18 A CA -0.587 51.595 52.037 0.241 0.000 0.694 18 A CB 1.026 20.125 19.000 0.166 0.000 1.277 18 A HN 0.966 nan 8.150 nan 0.000 0.400 19 H N 0.708 119.987 119.070 0.349 0.000 2.547 19 H HA 0.117 4.673 4.556 -0.000 0.000 0.362 19 H C 0.282 175.744 175.328 0.223 0.000 1.181 19 H CA -0.645 55.584 56.048 0.302 0.000 1.376 19 H CB 1.050 30.993 29.762 0.301 0.000 1.488 19 H HN 0.776 nan 8.280 nan 0.000 0.583 20 D N 0.923 121.515 120.400 0.320 0.000 2.157 20 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 20 D C 1.483 177.823 176.300 0.066 0.000 1.004 20 D CA 1.759 55.847 54.000 0.147 0.000 0.854 20 D CB -0.277 40.564 40.800 0.069 0.000 0.936 20 D HN 0.604 nan 8.370 nan 0.000 0.446 21 H N -1.702 117.450 119.070 0.137 0.000 2.563 21 H HA 0.130 4.686 4.556 -0.000 0.000 0.272 21 H C 1.347 176.730 175.328 0.092 0.000 1.005 21 H CA 0.420 56.523 56.048 0.093 0.000 1.171 21 H CB 0.116 29.916 29.762 0.064 0.000 1.351 21 H HN 0.176 nan 8.280 nan 0.000 0.602 22 C N -0.926 118.507 119.300 0.221 0.000 3.336 22 C HA 0.158 4.618 4.460 -0.000 0.000 0.291 22 C C 2.084 177.213 174.990 0.231 0.000 1.363 22 C CA -0.630 58.508 59.018 0.200 0.000 1.737 22 C CB 0.051 27.917 27.740 0.209 0.000 2.274 22 C HN 0.485 nan 8.230 nan 0.000 0.663 23 K N 1.514 122.023 120.400 0.180 0.000 2.063 23 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 23 K C 2.622 179.308 176.600 0.144 0.000 1.048 23 K CA 2.151 58.530 56.287 0.152 0.000 0.928 23 K CB -0.206 32.359 32.500 0.109 0.000 0.713 23 K HN 0.595 nan 8.250 nan 0.000 0.442 24 Q N 0.668 120.539 119.800 0.118 0.000 2.096 24 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 24 Q C 1.908 178.000 176.000 0.153 0.000 0.982 24 Q CA 2.111 57.979 55.803 0.109 0.000 0.850 24 Q CB -0.636 28.148 28.738 0.077 0.000 0.901 24 Q HN 0.257 nan 8.270 nan 0.000 0.422 25 M N -0.126 119.585 119.600 0.185 0.000 2.159 25 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 25 M C 2.046 178.591 176.300 0.408 0.000 1.063 25 M CA 1.431 56.877 55.300 0.243 0.000 1.110 25 M CB -0.338 32.362 32.600 0.168 0.000 1.374 25 M HN 0.489 nan 8.290 nan 0.000 0.411 26 L N -0.609 120.857 121.223 0.405 0.000 2.109 26 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 26 L C 2.024 179.056 176.870 0.271 0.000 1.086 26 L CA 1.519 56.519 54.840 0.267 0.000 0.760 26 L CB -0.519 41.521 42.059 -0.031 0.000 0.910 26 L HN 0.251 nan 8.230 nan 0.000 0.437 27 M N -0.926 118.795 119.600 0.201 0.000 2.065 27 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 27 M C 2.411 178.812 176.300 0.168 0.000 1.069 27 M CA 1.837 57.230 55.300 0.154 0.000 1.110 27 M CB -1.399 31.267 32.600 0.111 0.000 1.328 27 M HN 0.282 nan 8.290 nan 0.000 0.405 28 S N -0.612 115.201 115.700 0.187 0.000 2.356 28 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 28 S C 1.507 176.229 174.600 0.202 0.000 1.032 28 S CA 1.318 59.614 58.200 0.159 0.000 1.005 28 S CB -0.560 62.734 63.200 0.157 0.000 0.867 28 S HN 0.632 nan 8.310 nan 0.000 0.449 29 W N 2.118 123.503 121.300 0.141 0.000 2.363 29 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 29 W C 1.990 178.631 176.519 0.203 0.000 1.212 29 W CA 0.977 58.446 57.345 0.207 0.000 1.260 29 W CB -0.460 29.165 29.460 0.275 0.000 1.131 29 W HN -0.002 nan 8.180 nan 0.000 0.530 30 V N 0.545 120.625 119.914 0.277 0.000 2.307 30 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 30 V C 2.075 178.144 176.094 -0.041 0.000 1.045 30 V CA 2.399 64.749 62.300 0.082 0.000 1.024 30 V CB -0.830 31.093 31.823 0.166 0.000 0.651 30 V HN 0.133 nan 8.190 nan 0.000 0.449 31 E N -0.330 119.868 120.200 -0.004 0.000 2.110 31 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 31 E C 2.394 178.923 176.600 -0.118 0.000 0.988 31 E CA 1.230 57.605 56.400 -0.040 0.000 0.804 31 E CB -0.157 29.537 29.700 -0.010 0.000 0.745 31 E HN 0.400 nan 8.360 nan 0.000 0.458 32 R N -0.098 120.293 120.500 -0.183 0.000 2.096 32 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 32 R C 1.161 177.122 176.300 -0.566 0.000 1.127 32 R CA 1.311 57.195 56.100 -0.361 0.000 0.968 32 R CB 0.105 30.153 30.300 -0.421 0.000 0.861 32 R HN 0.290 nan 8.270 nan 0.000 0.440 33 H N -0.948 117.886 119.070 -0.393 0.000 2.528 33 H HA 0.046 4.602 4.556 -0.000 0.000 0.282 33 H C 0.998 176.175 175.328 -0.251 0.000 1.097 33 H CA -0.085 55.725 56.048 -0.396 0.000 1.121 33 H CB 0.738 30.078 29.762 -0.704 0.000 1.590 33 H HN 0.381 nan 8.280 nan 0.000 0.553 34 Q N 1.785 121.524 119.800 -0.102 0.000 2.096 34 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 34 Q C -0.872 175.116 176.000 -0.020 0.000 0.993 34 Q CA 1.920 57.694 55.803 -0.049 0.000 0.862 34 Q CB -0.353 28.358 28.738 -0.044 0.000 0.915 34 Q HN 0.277 nan 8.270 nan 0.000 0.416 35 P HA -0.190 nan 4.420 nan 0.000 0.216 35 P C 1.172 178.485 177.300 0.021 0.000 1.153 35 P CA 1.034 64.127 63.100 -0.012 0.000 0.858 35 P CB -0.098 31.586 31.700 -0.026 0.000 0.789 36 L N -1.234 120.012 121.223 0.038 0.000 2.095 36 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 36 L C 2.118 179.111 176.870 0.205 0.000 1.080 36 L CA 1.572 56.479 54.840 0.111 0.000 0.759 36 L CB -1.431 40.685 42.059 0.096 0.000 0.914 36 L HN -0.136 nan 8.230 nan 0.000 0.439 37 L N -0.536 120.765 121.223 0.131 0.000 2.191 37 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 37 L C 2.330 179.298 176.870 0.163 0.000 1.103 37 L CA 1.060 56.006 54.840 0.177 0.000 0.769 37 L CB -0.458 41.641 42.059 0.068 0.000 0.908 37 L HN 0.368 nan 8.230 nan 0.000 0.438 38 E N -0.408 119.843 120.200 0.085 0.000 2.338 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 38 E C 1.868 178.471 176.600 0.006 0.000 1.007 38 E CA 0.548 56.970 56.400 0.036 0.000 0.849 38 E CB 0.246 29.952 29.700 0.010 0.000 0.774 38 E HN 0.400 nan 8.360 nan 0.000 0.506 39 Q N -0.480 119.317 119.800 -0.004 0.000 2.425 39 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 39 Q C 0.247 176.019 176.000 -0.380 0.000 0.933 39 Q CA 0.632 56.326 55.803 -0.182 0.000 0.939 39 Q CB 0.380 28.973 28.738 -0.242 0.000 1.044 39 Q HN 0.404 nan 8.270 nan 0.000 0.513 40 H N -1.062 118.011 119.070 0.004 0.000 2.771 40 H HA 0.439 4.995 4.556 -0.000 0.000 0.344 40 H C -0.427 174.876 175.328 -0.042 0.000 1.260 40 H CA -1.000 55.031 56.048 -0.029 0.000 1.276 40 H CB 1.609 31.388 29.762 0.028 0.000 1.881 40 H HN -0.250 nan 8.280 nan 0.000 0.615 41 V N 2.871 122.822 119.914 0.061 0.000 2.383 41 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 41 V C 0.314 176.462 176.094 0.090 0.000 1.036 41 V CA -0.520 61.787 62.300 0.012 0.000 0.889 41 V CB 0.670 32.499 31.823 0.010 0.000 0.985 41 V HN 0.298 nan 8.190 nan 0.000 0.459 42 L N 5.746 126.948 121.223 -0.035 0.000 2.309 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.282 42 L C -0.921 175.845 176.870 -0.174 0.000 1.036 42 L CA -0.480 54.368 54.840 0.014 0.000 0.806 42 L CB 1.042 43.116 42.059 0.026 0.000 1.220 42 L HN 0.522 nan 8.230 nan 0.000 0.429 43 Y N 1.244 121.573 120.300 0.048 0.000 2.576 43 Y HA 0.829 5.379 4.550 -0.000 0.000 0.346 43 Y C 0.094 175.995 175.900 0.003 0.000 1.018 43 Y CA -0.754 57.360 58.100 0.023 0.000 1.050 43 Y CB 2.322 40.793 38.460 0.019 0.000 1.280 43 Y HN 0.660 nan 8.280 nan 0.000 0.474 44 A N 0.022 122.927 122.820 0.143 0.000 2.586 44 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 44 A C -0.731 176.871 177.584 0.030 0.000 1.086 44 A CA -0.699 51.372 52.037 0.057 0.000 0.665 44 A CB 0.449 19.472 19.000 0.038 0.000 1.279 44 A HN 0.695 nan 8.150 nan 0.000 0.423 45 T N -0.647 113.904 114.554 -0.005 0.000 2.788 45 T HA 0.478 4.828 4.350 -0.000 0.000 0.287 45 T C 1.620 176.327 174.700 0.011 0.000 1.007 45 T CA 0.200 62.295 62.100 -0.008 0.000 1.005 45 T CB 0.780 69.634 68.868 -0.023 0.000 1.012 45 T HN 1.800 nan 8.240 nan 0.000 0.530 46 G N 1.131 109.935 108.800 0.008 0.000 2.719 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 46 G C 1.487 176.398 174.900 0.018 0.000 1.234 46 G CA 1.695 46.802 45.100 0.011 0.000 0.788 46 G HN 0.804 nan 8.290 nan 0.000 0.619 47 T N 0.357 114.927 114.554 0.026 0.000 2.737 47 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 47 T C 2.557 177.281 174.700 0.041 0.000 1.038 47 T CA 1.821 63.942 62.100 0.034 0.000 1.144 47 T CB -0.691 68.204 68.868 0.045 0.000 0.866 47 T HN 0.306 nan 8.240 nan 0.000 0.434 48 T N 1.465 116.048 114.554 0.049 0.000 2.652 48 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 48 T C 2.341 177.063 174.700 0.036 0.000 1.039 48 T CA 1.486 63.615 62.100 0.049 0.000 1.153 48 T CB -1.035 67.861 68.868 0.046 0.000 0.863 48 T HN 0.534 nan 8.240 nan 0.000 0.428 49 G N 1.915 110.732 108.800 0.028 0.000 2.469 49 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 49 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 49 G C 1.649 176.560 174.900 0.019 0.000 1.150 49 G CA 0.753 45.867 45.100 0.023 0.000 0.763 49 G HN 0.432 nan 8.290 nan 0.000 0.561 50 N N 0.202 118.913 118.700 0.018 0.000 2.188 50 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 50 N C 2.350 177.871 175.510 0.018 0.000 1.018 50 N CA 0.683 53.742 53.050 0.015 0.000 0.858 50 N CB -0.119 38.376 38.487 0.013 0.000 0.989 50 N HN 0.290 nan 8.380 nan 0.000 0.426 51 L N 0.827 122.066 121.223 0.026 0.000 2.093 51 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 51 L C 2.278 179.166 176.870 0.031 0.000 1.085 51 L CA 0.768 55.625 54.840 0.029 0.000 0.755 51 L CB -0.326 41.756 42.059 0.038 0.000 0.904 51 L HN 0.095 nan 8.230 nan 0.000 0.435 52 I N -0.184 120.406 120.570 0.034 0.000 2.142 52 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 52 I C 2.811 178.943 176.117 0.025 0.000 1.078 52 I CA 1.739 63.062 61.300 0.037 0.000 1.343 52 I CB -0.279 37.747 38.000 0.043 0.000 1.046 52 I HN 0.339 nan 8.210 nan 0.000 0.405 53 S N 1.095 116.805 115.700 0.017 0.000 2.383 53 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 53 S C 2.399 177.004 174.600 0.008 0.000 1.026 53 S CA 1.199 59.404 58.200 0.008 0.000 0.981 53 S CB -0.848 62.352 63.200 -0.000 0.000 0.818 53 S HN 0.473 nan 8.310 nan 0.000 0.472 54 R N 1.073 121.580 120.500 0.010 0.000 2.189 54 R HA 0.473 4.813 4.340 -0.000 0.000 0.223 54 R C 2.388 178.694 176.300 0.010 0.000 1.092 54 R CA 1.487 57.593 56.100 0.009 0.000 0.989 54 R CB -1.515 28.792 30.300 0.011 0.000 0.876 54 R HN 0.754 nan 8.270 nan 0.000 0.457 55 A N -0.175 122.654 122.820 0.015 0.000 2.014 55 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 55 A C 2.357 179.948 177.584 0.012 0.000 1.188 55 A CA 1.655 53.701 52.037 0.015 0.000 0.731 55 A CB 0.040 19.054 19.000 0.023 0.000 0.858 55 A HN 0.597 nan 8.150 nan 0.000 0.464 56 T N -5.322 109.239 114.554 0.012 0.000 3.022 56 T HA 0.398 4.748 4.350 -0.000 0.000 0.250 56 T C 1.484 176.185 174.700 0.002 0.000 1.060 56 T CA 1.210 63.314 62.100 0.007 0.000 1.013 56 T CB 0.271 69.145 68.868 0.011 0.000 0.982 56 T HN 1.623 nan 8.240 nan 0.000 0.508 57 G N 1.557 110.358 108.800 0.002 0.000 2.189 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 57 G C 0.085 174.983 174.900 -0.005 0.000 0.975 57 G CA 0.504 45.602 45.100 -0.002 0.000 0.644 57 G HN 0.609 nan 8.290 nan 0.000 0.537 58 M N 0.597 120.196 119.600 -0.001 0.000 2.226 58 M HA 0.148 4.628 4.480 -0.000 0.000 0.324 58 M C 0.883 177.176 176.300 -0.011 0.000 1.112 58 M CA -0.112 55.186 55.300 -0.004 0.000 1.176 58 M CB 0.394 32.998 32.600 0.006 0.000 1.430 58 M HN 0.294 nan 8.290 nan 0.000 0.462 59 N N 1.908 120.595 118.700 -0.022 0.000 2.408 59 N HA 0.302 5.042 4.740 -0.000 0.000 0.257 59 N C -1.935 173.541 175.510 -0.056 0.000 1.064 59 N CA -0.261 52.766 53.050 -0.038 0.000 0.952 59 N CB 0.742 39.201 38.487 -0.046 0.000 1.093 59 N HN 0.310 nan 8.380 nan 0.000 0.490 60 V N 3.703 123.584 119.914 -0.055 0.000 2.487 60 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 60 V C -0.045 175.992 176.094 -0.094 0.000 1.028 60 V CA -1.107 61.150 62.300 -0.071 0.000 0.860 60 V CB 1.615 33.425 31.823 -0.023 0.000 0.991 60 V HN 0.655 nan 8.190 nan 0.000 0.427 61 N N 3.920 122.513 118.700 -0.178 0.000 2.508 61 N HA 0.337 5.077 4.740 -0.000 0.000 0.253 61 N C 0.072 175.569 175.510 -0.021 0.000 1.145 61 N CA 0.024 52.984 53.050 -0.150 0.000 0.973 61 N CB 1.599 39.872 38.487 -0.356 0.000 1.305 61 N HN 0.838 nan 8.380 nan 0.000 0.506 62 A N 3.697 126.514 122.820 -0.005 0.000 2.328 62 A HA 0.455 4.775 4.320 -0.000 0.000 0.284 62 A C 0.814 178.414 177.584 0.027 0.000 1.160 62 A CA -0.408 51.640 52.037 0.019 0.000 0.818 62 A CB 0.669 19.674 19.000 0.008 0.000 1.087 62 A HN 0.495 nan 8.150 nan 0.000 0.504 63 M N 1.756 121.376 119.600 0.033 0.000 2.416 63 M HA 0.442 4.922 4.480 -0.000 0.000 0.227 63 M C 0.234 176.538 176.300 0.006 0.000 1.063 63 M CA -0.421 54.892 55.300 0.023 0.000 1.192 63 M CB -0.428 32.184 32.600 0.020 0.000 1.274 63 M HN 0.503 nan 8.290 nan 0.000 0.645 64 L N 0.446 121.667 121.223 -0.003 0.000 2.472 64 L HA 0.132 4.472 4.340 -0.000 0.000 0.260 64 L C 0.926 177.787 176.870 -0.016 0.000 1.209 64 L CA -0.179 54.655 54.840 -0.010 0.000 0.817 64 L CB 0.736 42.785 42.059 -0.016 0.000 1.106 64 L HN 0.671 nan 8.230 nan 0.000 0.479 65 S N 0.475 116.163 115.700 -0.020 0.000 2.568 65 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 65 S C 1.253 175.820 174.600 -0.055 0.000 1.338 65 S CA 0.114 58.298 58.200 -0.026 0.000 1.045 65 S CB 1.181 64.362 63.200 -0.031 0.000 0.873 65 S HN 0.758 nan 8.310 nan 0.000 0.516 66 G N 4.671 113.441 108.800 -0.050 0.000 2.529 66 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 66 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 66 G C -1.097 173.648 174.900 -0.259 0.000 1.177 66 G CA 0.977 46.031 45.100 -0.076 0.000 0.773 66 G HN 0.661 nan 8.290 nan 0.000 0.573 67 P HA 0.000 nan 4.420 nan 0.000 0.222 67 P C 1.700 178.888 177.300 -0.187 0.000 1.147 67 P CA 0.934 63.721 63.100 -0.521 0.000 0.790 67 P CB 0.073 31.509 31.700 -0.441 0.000 0.780 68 M N -2.400 117.126 119.600 -0.124 0.000 2.495 68 M HA 0.345 4.825 4.480 -0.000 0.000 0.237 68 M C 1.192 177.467 176.300 -0.041 0.000 1.131 68 M CA 0.669 55.932 55.300 -0.062 0.000 1.032 68 M CB -0.577 31.995 32.600 -0.045 0.000 1.513 68 M HN 0.154 nan 8.290 nan 0.000 0.488 69 G N -0.753 108.020 108.800 -0.044 0.000 2.227 69 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.168 69 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.168 69 G C 0.989 175.875 174.900 -0.023 0.000 1.006 69 G CA 0.007 45.093 45.100 -0.022 0.000 0.684 69 G HN 0.460 nan 8.290 nan 0.000 0.489 70 G N 0.819 109.599 108.800 -0.033 0.000 2.442 70 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 70 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 70 G C 1.207 176.080 174.900 -0.046 0.000 1.141 70 G CA 1.844 46.924 45.100 -0.034 0.000 0.763 70 G HN 0.416 nan 8.290 nan 0.000 0.554 71 D N 0.274 120.655 120.400 -0.032 0.000 2.144 71 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 71 D C 2.682 178.959 176.300 -0.038 0.000 0.978 71 D CA 0.743 54.713 54.000 -0.050 0.000 0.833 71 D CB -0.182 40.641 40.800 0.038 0.000 0.961 71 D HN 0.403 nan 8.370 nan 0.000 0.470 72 Q N 0.065 119.857 119.800 -0.013 0.000 2.172 72 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 72 Q C 2.139 178.118 176.000 -0.035 0.000 0.964 72 Q CA 0.670 56.465 55.803 -0.013 0.000 0.855 72 Q CB -0.001 28.737 28.738 -0.000 0.000 0.918 72 Q HN 0.438 nan 8.270 nan 0.000 0.444 73 Q N -0.040 119.736 119.800 -0.040 0.000 2.079 73 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 73 Q C 2.251 178.205 176.000 -0.077 0.000 0.974 73 Q CA 1.391 57.164 55.803 -0.050 0.000 0.840 73 Q CB 0.014 28.730 28.738 -0.035 0.000 0.898 73 Q HN 0.192 nan 8.270 nan 0.000 0.430 74 V N 0.487 120.350 119.914 -0.084 0.000 2.295 74 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 74 V C 2.251 178.276 176.094 -0.115 0.000 1.049 74 V CA 1.994 64.225 62.300 -0.116 0.000 1.024 74 V CB -1.211 30.531 31.823 -0.135 0.000 0.648 74 V HN 0.540 nan 8.190 nan 0.000 0.447 75 G N -0.366 108.385 108.800 -0.081 0.000 2.440 75 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 75 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 75 G C 1.774 176.625 174.900 -0.081 0.000 1.154 75 G CA 1.131 46.199 45.100 -0.053 0.000 0.767 75 G HN 0.613 nan 8.290 nan 0.000 0.552 76 A N 0.587 123.354 122.820 -0.089 0.000 1.902 76 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 76 A C 2.451 179.925 177.584 -0.183 0.000 1.181 76 A CA 1.318 53.286 52.037 -0.115 0.000 0.623 76 A CB -0.443 18.503 19.000 -0.090 0.000 0.818 76 A HN 0.356 nan 8.150 nan 0.000 0.443 77 L N -0.615 120.495 121.223 -0.188 0.000 2.042 77 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 77 L C 2.530 179.221 176.870 -0.298 0.000 1.076 77 L CA 1.341 56.032 54.840 -0.250 0.000 0.749 77 L CB -0.533 41.358 42.059 -0.281 0.000 0.893 77 L HN 0.403 nan 8.230 nan 0.000 0.432 78 I N -0.263 120.152 120.570 -0.257 0.000 2.179 78 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 78 I C 2.793 178.602 176.117 -0.512 0.000 1.088 78 I CA 1.749 62.888 61.300 -0.269 0.000 1.357 78 I CB -0.316 37.611 38.000 -0.122 0.000 1.051 78 I HN 0.367 nan 8.210 nan 0.000 0.409 79 S N 0.091 115.461 115.700 -0.550 0.000 2.423 79 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 79 S C 1.615 175.630 174.600 -0.975 0.000 1.014 79 S CA 1.030 58.623 58.200 -1.011 0.000 0.965 79 S CB -0.424 62.567 63.200 -0.349 0.000 0.785 79 S HN 0.498 nan 8.310 nan 0.000 0.495 80 E N 0.744 120.594 120.200 -0.583 0.000 2.489 80 E HA 0.277 4.627 4.350 -0.000 0.000 0.193 80 E C 1.099 177.436 176.600 -0.437 0.000 1.057 80 E CA 0.167 56.293 56.400 -0.458 0.000 0.866 80 E CB -0.195 29.321 29.700 -0.307 0.000 0.916 80 E HN 0.718 nan 8.360 nan 0.000 0.500 81 G N 1.932 110.431 108.800 -0.502 0.000 2.160 81 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 81 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 81 G C 0.710 175.434 174.900 -0.292 0.000 1.008 81 G CA 0.573 45.454 45.100 -0.364 0.000 0.724 81 G HN 0.260 nan 8.290 nan 0.000 0.514 82 K N -0.855 119.346 120.400 -0.332 0.000 2.367 82 K HA 0.326 4.646 4.320 -0.000 0.000 0.194 82 K C 0.580 176.924 176.600 -0.427 0.000 1.027 82 K CA 0.150 56.199 56.287 -0.396 0.000 1.075 82 K CB 0.736 33.007 32.500 -0.381 0.000 0.845 82 K HN 0.348 nan 8.250 nan 0.000 0.529 83 I N 1.439 121.831 120.570 -0.296 0.000 2.436 83 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 83 I C 0.094 176.168 176.117 -0.071 0.000 1.010 83 I CA -0.209 60.971 61.300 -0.201 0.000 1.098 83 I CB 1.834 39.701 38.000 -0.222 0.000 1.266 83 I HN -0.012 nan 8.210 nan 0.000 0.434 84 D N 4.187 124.603 120.400 0.027 0.000 2.388 84 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 84 D C 0.234 176.566 176.300 0.053 0.000 1.035 84 D CA 0.895 54.919 54.000 0.041 0.000 0.875 84 D CB 1.603 42.439 40.800 0.060 0.000 0.984 84 D HN 0.174 nan 8.370 nan 0.000 0.508 85 V N 1.588 121.545 119.914 0.071 0.000 2.760 85 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 85 V C -1.137 175.009 176.094 0.086 0.000 1.077 85 V CA -0.996 61.368 62.300 0.108 0.000 0.910 85 V CB 2.940 34.876 31.823 0.187 0.000 1.008 85 V HN -0.071 nan 8.190 nan 0.000 0.424 86 L N 5.808 127.081 121.223 0.083 0.000 2.349 86 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 86 L C -1.014 175.895 176.870 0.065 0.000 0.996 86 L CA -0.067 54.810 54.840 0.062 0.000 0.825 86 L CB 1.374 43.475 42.059 0.070 0.000 1.243 86 L HN 0.483 nan 8.230 nan 0.000 0.412 87 I N 6.544 127.117 120.570 0.005 0.000 2.371 87 I HA 0.273 4.443 4.170 -0.000 0.000 0.282 87 I C -0.854 175.255 176.117 -0.013 0.000 1.031 87 I CA -0.085 61.156 61.300 -0.099 0.000 1.180 87 I CB 0.592 38.383 38.000 -0.349 0.000 1.336 87 I HN 0.619 nan 8.210 nan 0.000 0.467 88 F N 6.620 126.556 119.950 -0.024 0.000 2.434 88 F HA 0.439 4.966 4.527 -0.000 0.000 0.367 88 F C -0.554 175.407 175.800 0.268 0.000 1.093 88 F CA -0.728 57.309 58.000 0.062 0.000 1.085 88 F CB 0.841 39.900 39.000 0.100 0.000 1.322 88 F HN 0.265 nan 8.300 nan 0.000 0.452 89 F N 7.106 127.174 119.950 0.197 0.000 2.567 89 F HA 0.081 4.608 4.527 -0.000 0.000 0.352 89 F C 0.366 176.070 175.800 -0.161 0.000 1.229 89 F CA -0.859 57.097 58.000 -0.073 0.000 1.228 89 F CB 0.127 39.090 39.000 -0.063 0.000 1.568 89 F HN 0.453 nan 8.300 nan 0.000 0.634 90 W N 2.309 123.357 121.300 -0.420 0.000 2.237 90 W HA 0.264 4.924 4.660 0.000 0.000 0.335 90 W C -0.573 175.861 176.519 -0.141 0.000 1.230 90 W CA -0.993 55.949 57.345 -0.673 0.000 1.253 90 W CB 0.425 29.250 29.460 -1.058 0.000 1.129 90 W HN 0.224 nan 8.180 nan 0.000 0.590 91 D N 4.014 124.636 120.400 0.370 0.000 2.352 91 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 91 D C -1.247 175.057 176.300 0.008 0.000 1.224 91 D CA -2.290 51.783 54.000 0.121 0.000 0.879 91 D CB 1.318 42.268 40.800 0.250 0.000 1.057 91 D HN 0.109 nan 8.370 nan 0.000 0.491 92 P HA 0.059 nan 4.420 nan 0.000 0.249 92 P C 0.712 177.950 177.300 -0.103 0.000 1.229 92 P CA 0.272 63.173 63.100 -0.332 0.000 0.788 92 P CB 0.375 31.694 31.700 -0.636 0.000 1.072 93 L N -1.419 119.745 121.223 -0.098 0.000 3.122 93 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 93 L C 0.099 176.913 176.870 -0.094 0.000 1.222 93 L CA 0.026 54.812 54.840 -0.090 0.000 1.028 93 L CB 0.041 42.029 42.059 -0.118 0.000 1.386 93 L HN -0.120 nan 8.230 nan 0.000 0.578 94 N N 0.524 119.191 118.700 -0.056 0.000 2.308 94 N HA 0.483 5.223 4.740 -0.000 0.000 0.283 94 N C -0.918 174.585 175.510 -0.012 0.000 1.105 94 N CA -0.301 52.708 53.050 -0.069 0.000 0.840 94 N CB 2.631 41.034 38.487 -0.140 0.000 1.633 94 N HN -0.064 nan 8.380 nan 0.000 0.476 95 A N 1.089 123.897 122.820 -0.020 0.000 2.366 95 A HA 0.530 4.850 4.320 -0.000 0.000 0.272 95 A C 0.224 177.781 177.584 -0.044 0.000 1.135 95 A CA -0.453 51.573 52.037 -0.018 0.000 0.804 95 A CB 0.046 19.038 19.000 -0.013 0.000 1.064 95 A HN 0.381 nan 8.150 nan 0.000 0.499 96 V N 1.793 121.650 119.914 -0.094 0.000 2.459 96 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 96 V C -1.683 174.345 176.094 -0.110 0.000 1.029 96 V CA -1.674 60.524 62.300 -0.170 0.000 0.874 96 V CB 1.214 32.744 31.823 -0.488 0.000 0.985 96 V HN 0.729 nan 8.190 nan 0.000 0.438 97 P HA -0.185 nan 4.420 nan 0.000 0.216 97 P C 0.803 178.159 177.300 0.094 0.000 1.150 97 P CA 1.676 64.819 63.100 0.072 0.000 0.843 97 P CB -0.208 31.563 31.700 0.118 0.000 0.787 98 H N -1.361 117.714 119.070 0.008 0.000 2.704 98 H HA 0.245 4.801 4.556 -0.000 0.000 0.315 98 H C 0.745 176.096 175.328 0.039 0.000 1.117 98 H CA -0.222 55.843 56.048 0.028 0.000 1.129 98 H CB -0.858 28.931 29.762 0.046 0.000 1.439 98 H HN 0.050 nan 8.280 nan 0.000 0.528 99 D N 2.319 122.634 120.400 -0.141 0.000 2.133 99 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 99 D C -0.478 175.780 176.300 -0.070 0.000 0.997 99 D CA 1.126 55.042 54.000 -0.140 0.000 0.840 99 D CB -0.337 40.399 40.800 -0.106 0.000 0.947 99 D HN 0.314 nan 8.370 nan 0.000 0.452 100 P HA -0.102 nan 4.420 nan 0.000 0.216 100 P C 0.666 177.980 177.300 0.023 0.000 1.150 100 P CA 1.404 64.501 63.100 -0.005 0.000 0.837 100 P CB -0.049 31.658 31.700 0.012 0.000 0.786 101 D N -0.334 120.111 120.400 0.075 0.000 2.117 101 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 101 D C 2.079 178.457 176.300 0.131 0.000 0.987 101 D CA 0.845 54.915 54.000 0.116 0.000 0.829 101 D CB -1.028 39.891 40.800 0.199 0.000 0.961 101 D HN -0.032 nan 8.370 nan 0.000 0.460 102 V N 0.435 120.431 119.914 0.137 0.000 2.255 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 102 V C 2.189 178.289 176.094 0.010 0.000 1.051 102 V CA 1.656 64.060 62.300 0.173 0.000 1.018 102 V CB -0.360 31.483 31.823 0.034 0.000 0.641 102 V HN 0.064 nan 8.190 nan 0.000 0.445 103 K N 0.366 120.708 120.400 -0.097 0.000 2.097 103 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 103 K C 2.159 178.730 176.600 -0.048 0.000 1.049 103 K CA 1.412 57.619 56.287 -0.134 0.000 0.933 103 K CB -0.758 31.663 32.500 -0.132 0.000 0.717 103 K HN 0.479 nan 8.250 nan 0.000 0.442 104 A N 0.425 123.243 122.820 -0.003 0.000 1.898 104 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 104 A C 2.026 179.634 177.584 0.039 0.000 1.181 104 A CA 1.232 53.280 52.037 0.018 0.000 0.620 104 A CB -0.562 18.455 19.000 0.028 0.000 0.819 104 A HN 0.250 nan 8.150 nan 0.000 0.442 105 L N -0.121 121.142 121.223 0.066 0.000 2.017 105 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 105 L C 2.240 179.168 176.870 0.097 0.000 1.073 105 L CA 1.703 56.590 54.840 0.079 0.000 0.745 105 L CB -0.639 41.476 42.059 0.094 0.000 0.894 105 L HN 0.392 nan 8.230 nan 0.000 0.432 106 L N -0.746 120.535 121.223 0.097 0.000 2.131 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 106 L C 2.789 179.677 176.870 0.031 0.000 1.092 106 L CA 1.300 56.178 54.840 0.063 0.000 0.759 106 L CB -0.564 41.466 42.059 -0.047 0.000 0.903 106 L HN 0.325 nan 8.230 nan 0.000 0.435 107 R N 0.455 120.961 120.500 0.011 0.000 2.075 107 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 107 R C 2.337 178.649 176.300 0.021 0.000 1.126 107 R CA 1.231 57.331 56.100 -0.000 0.000 0.963 107 R CB -0.114 30.178 30.300 -0.012 0.000 0.858 107 R HN 0.331 nan 8.270 nan 0.000 0.435 108 L N 0.202 121.462 121.223 0.062 0.000 2.056 108 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 108 L C 2.577 179.558 176.870 0.183 0.000 1.078 108 L CA 1.322 56.244 54.840 0.137 0.000 0.749 108 L CB -0.531 41.628 42.059 0.166 0.000 0.901 108 L HN 0.326 nan 8.230 nan 0.000 0.433 109 A N -0.827 122.073 122.820 0.134 0.000 2.024 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 109 A C 2.246 179.894 177.584 0.107 0.000 1.164 109 A CA 2.255 54.372 52.037 0.132 0.000 0.643 109 A CB -0.674 18.392 19.000 0.110 0.000 0.806 109 A HN 0.419 nan 8.150 nan 0.000 0.451 110 T N -0.805 113.785 114.554 0.059 0.000 2.809 110 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 110 T C 1.901 176.584 174.700 -0.029 0.000 1.039 110 T CA 1.289 63.400 62.100 0.018 0.000 1.141 110 T CB -0.365 68.500 68.868 -0.004 0.000 0.869 110 T HN 0.137 nan 8.240 nan 0.000 0.437 111 V N 0.061 119.923 119.914 -0.085 0.000 2.287 111 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 111 V C 1.820 177.698 176.094 -0.360 0.000 1.053 111 V CA 1.489 63.627 62.300 -0.270 0.000 1.027 111 V CB -0.624 30.961 31.823 -0.398 0.000 0.646 111 V HN 0.639 nan 8.190 nan 0.000 0.447 112 W N -0.539 120.741 121.300 -0.034 0.000 3.292 112 W HA 0.223 4.883 4.660 -0.000 0.000 0.263 112 W C 1.182 177.690 176.519 -0.018 0.000 1.318 112 W CA 0.260 57.585 57.345 -0.034 0.000 1.663 112 W CB -0.499 28.933 29.460 -0.046 0.000 1.114 112 W HN 0.368 nan 8.180 nan 0.000 0.706 113 N N 1.421 120.193 118.700 0.121 0.000 2.714 113 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 113 N C -0.654 174.923 175.510 0.111 0.000 1.024 113 N CA 1.153 54.258 53.050 0.091 0.000 0.726 113 N CB -1.442 37.082 38.487 0.063 0.000 0.908 113 N HN 0.388 nan 8.380 nan 0.000 0.542 114 I N -2.931 117.711 120.570 0.119 0.000 2.648 114 I HA 0.742 4.912 4.170 -0.000 0.000 0.304 114 I C -2.075 174.101 176.117 0.098 0.000 1.009 114 I CA -2.527 58.835 61.300 0.102 0.000 1.114 114 I CB 1.621 39.676 38.000 0.093 0.000 1.293 114 I HN -0.155 nan 8.210 nan 0.000 0.449 115 P HA 0.167 nan 4.420 nan 0.000 0.264 115 P C -0.958 176.411 177.300 0.114 0.000 1.193 115 P CA 0.011 63.182 63.100 0.118 0.000 0.763 115 P CB 0.702 32.496 31.700 0.157 0.000 0.810 116 V N 2.409 122.386 119.914 0.104 0.000 2.709 116 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 116 V C -0.177 175.976 176.094 0.099 0.000 1.062 116 V CA -0.898 61.467 62.300 0.108 0.000 0.901 116 V CB 1.984 33.875 31.823 0.114 0.000 1.003 116 V HN 0.618 nan 8.190 nan 0.000 0.425 117 A N 2.062 124.944 122.820 0.103 0.000 2.343 117 A HA 0.743 5.063 4.320 -0.000 0.000 0.308 117 A C 0.405 178.089 177.584 0.168 0.000 1.092 117 A CA 0.123 52.215 52.037 0.091 0.000 0.751 117 A CB 1.689 20.711 19.000 0.035 0.000 1.203 117 A HN 1.058 nan 8.150 nan 0.000 0.452 118 T N -1.514 113.108 114.554 0.114 0.000 3.040 118 T HA 0.277 4.627 4.350 -0.000 0.000 0.266 118 T C 0.135 174.721 174.700 -0.190 0.000 1.005 118 T CA 0.248 62.409 62.100 0.101 0.000 0.906 118 T CB -0.624 68.330 68.868 0.144 0.000 1.082 118 T HN 0.853 nan 8.240 nan 0.000 0.531 119 N N -0.796 117.731 118.700 -0.288 0.000 2.708 119 N HA 0.383 5.123 4.740 -0.000 0.000 0.257 119 N C 0.505 175.662 175.510 -0.588 0.000 1.373 119 N CA -0.913 51.741 53.050 -0.661 0.000 0.843 119 N CB 1.177 39.406 38.487 -0.430 0.000 1.503 119 N HN -0.183 nan 8.380 nan 0.000 0.504 120 V N 0.153 119.646 119.914 -0.701 0.000 2.332 120 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 120 V C 2.439 178.515 176.094 -0.029 0.000 1.055 120 V CA 2.699 64.832 62.300 -0.278 0.000 1.038 120 V CB -1.389 30.366 31.823 -0.114 0.000 0.651 120 V HN 0.876 nan 8.190 nan 0.000 0.450 121 A N -0.101 122.692 122.820 -0.045 0.000 1.908 121 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 121 A C 2.399 180.056 177.584 0.121 0.000 1.181 121 A CA 2.610 54.690 52.037 0.073 0.000 0.627 121 A CB -0.973 18.015 19.000 -0.020 0.000 0.818 121 A HN 0.521 nan 8.150 nan 0.000 0.445 122 T N 0.089 114.639 114.554 -0.007 0.000 2.857 122 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 122 T C 2.192 176.953 174.700 0.103 0.000 1.048 122 T CA 1.247 63.357 62.100 0.017 0.000 1.139 122 T CB -0.358 68.491 68.868 -0.031 0.000 0.874 122 T HN 0.584 nan 8.240 nan 0.000 0.455 123 A N 2.099 124.944 122.820 0.041 0.000 1.877 123 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 123 A C 2.140 179.862 177.584 0.231 0.000 1.186 123 A CA 1.642 53.665 52.037 -0.024 0.000 0.620 123 A CB -0.646 18.044 19.000 -0.516 0.000 0.822 123 A HN 0.302 nan 8.150 nan 0.000 0.443 124 D N -0.973 119.642 120.400 0.359 0.000 2.117 124 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 124 D C 1.596 178.006 176.300 0.183 0.000 0.987 124 D CA 1.037 55.246 54.000 0.349 0.000 0.829 124 D CB -0.419 40.602 40.800 0.369 0.000 0.961 124 D HN 0.416 nan 8.370 nan 0.000 0.460 125 F N 0.793 120.782 119.950 0.064 0.000 2.161 125 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 125 F C 2.382 178.193 175.800 0.019 0.000 1.089 125 F CA 0.709 58.731 58.000 0.037 0.000 1.282 125 F CB -0.294 38.726 39.000 0.034 0.000 1.010 125 F HN -0.045 nan 8.300 nan 0.000 0.485 126 I N -0.653 120.031 120.570 0.189 0.000 2.193 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 126 I C 2.452 178.506 176.117 -0.105 0.000 1.084 126 I CA 1.269 62.629 61.300 0.100 0.000 1.365 126 I CB -0.390 37.673 38.000 0.106 0.000 1.064 126 I HN 0.028 nan 8.210 nan 0.000 0.410 127 I N 0.340 120.729 120.570 -0.301 0.000 2.454 127 I HA -0.311 3.859 4.170 -0.000 0.000 0.254 127 I C 2.115 177.993 176.117 -0.397 0.000 1.156 127 I CA 1.509 62.367 61.300 -0.736 0.000 1.433 127 I CB 0.000 37.608 38.000 -0.653 0.000 1.082 127 I HN 0.326 nan 8.210 nan 0.000 0.432 128 Q N -0.514 119.178 119.800 -0.180 0.000 2.425 128 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 128 Q C 0.782 176.747 176.000 -0.060 0.000 0.933 128 Q CA -0.151 55.589 55.803 -0.105 0.000 0.939 128 Q CB 0.397 29.062 28.738 -0.122 0.000 1.044 128 Q HN 0.264 nan 8.270 nan 0.000 0.513 129 S N 1.258 116.952 115.700 -0.010 0.000 2.549 129 S HA 0.042 4.512 4.470 -0.000 0.000 0.283 129 S C -1.617 173.011 174.600 0.047 0.000 1.320 129 S CA -1.343 56.883 58.200 0.043 0.000 1.058 129 S CB 0.718 63.998 63.200 0.133 0.000 0.882 129 S HN 0.063 nan 8.310 nan 0.000 0.498 130 P HA -0.142 nan 4.420 nan 0.000 0.216 130 P C 0.616 177.820 177.300 -0.160 0.000 1.153 130 P CA 1.389 64.382 63.100 -0.178 0.000 0.858 130 P CB 0.001 31.479 31.700 -0.371 0.000 0.789 131 H N -2.990 116.151 119.070 0.119 0.000 2.533 131 H HA 0.131 4.687 4.556 0.000 0.000 0.271 131 H C 1.403 176.803 175.328 0.119 0.000 1.000 131 H CA -0.067 56.042 56.048 0.101 0.000 1.149 131 H CB -0.776 29.031 29.762 0.076 0.000 1.375 131 H HN 0.185 nan 8.280 nan 0.000 0.582 132 F N 1.825 121.841 119.950 0.110 0.000 2.451 132 F HA -0.079 4.448 4.527 0.000 0.000 0.299 132 F C 1.214 177.085 175.800 0.117 0.000 1.101 132 F CA 0.870 58.920 58.000 0.083 0.000 1.436 132 F CB 0.262 39.282 39.000 0.034 0.000 1.074 132 F HN 0.029 nan 8.300 nan 0.000 0.553 133 N N -0.084 118.703 118.700 0.143 0.000 2.205 133 N HA 0.043 4.783 4.740 -0.000 0.000 0.201 133 N C -0.635 174.917 175.510 0.070 0.000 1.128 133 N CA 0.137 53.262 53.050 0.124 0.000 0.867 133 N CB 0.285 38.882 38.487 0.184 0.000 0.996 133 N HN 0.250 nan 8.380 nan 0.000 0.503 134 D N 0.439 120.888 120.400 0.082 0.000 2.384 134 D HA 0.401 5.041 4.640 -0.000 0.000 0.250 134 D C -0.053 176.264 176.300 0.029 0.000 1.029 134 D CA -0.544 53.503 54.000 0.078 0.000 0.990 134 D CB 1.308 42.204 40.800 0.160 0.000 1.175 134 D HN -0.051 nan 8.370 nan 0.000 0.532 135 A N 0.274 123.103 122.820 0.015 0.000 2.366 135 A HA 0.471 4.791 4.320 -0.000 0.000 0.272 135 A C -0.369 177.206 177.584 -0.016 0.000 1.135 135 A CA -0.342 51.694 52.037 -0.003 0.000 0.804 135 A CB 0.480 19.480 19.000 -0.001 0.000 1.064 135 A HN 0.270 nan 8.150 nan 0.000 0.499 136 V N 3.282 123.186 119.914 -0.017 0.000 2.638 136 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 136 V C -1.398 174.689 176.094 -0.012 0.000 1.052 136 V CA -0.869 61.413 62.300 -0.030 0.000 0.885 136 V CB 2.016 33.830 31.823 -0.016 0.000 0.999 136 V HN 0.905 nan 8.190 nan 0.000 0.424 137 D N 6.174 126.564 120.400 -0.018 0.000 2.312 137 D HA 0.460 5.100 4.640 -0.000 0.000 0.252 137 D C 0.033 176.340 176.300 0.013 0.000 1.150 137 D CA 0.430 54.430 54.000 0.000 0.000 0.870 137 D CB 1.271 42.069 40.800 -0.004 0.000 1.153 137 D HN 0.733 nan 8.370 nan 0.000 0.457 138 I N -1.329 119.258 120.570 0.029 0.000 2.646 138 I HA 0.474 4.644 4.170 -0.000 0.000 0.299 138 I C -0.796 175.350 176.117 0.048 0.000 1.036 138 I CA -1.133 60.191 61.300 0.041 0.000 1.074 138 I CB 1.633 39.668 38.000 0.057 0.000 1.258 138 I HN -0.011 nan 8.210 nan 0.000 0.430 139 L N 5.888 127.137 121.223 0.042 0.000 2.290 139 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 139 L C -0.165 176.736 176.870 0.051 0.000 1.078 139 L CA -0.468 54.395 54.840 0.039 0.000 0.815 139 L CB 1.119 43.191 42.059 0.021 0.000 1.162 139 L HN 0.618 nan 8.230 nan 0.000 0.435 140 I N 1.413 122.025 120.570 0.070 0.000 2.934 140 I HA 0.644 4.814 4.170 -0.000 0.000 0.306 140 I C -2.616 173.514 176.117 0.023 0.000 1.110 140 I CA -2.755 58.600 61.300 0.092 0.000 1.019 140 I CB 2.075 40.239 38.000 0.273 0.000 1.227 140 I HN 0.255 nan 8.210 nan 0.000 0.434 141 P HA -0.012 nan 4.420 nan 0.000 0.269 141 P C -0.951 176.364 177.300 0.025 0.000 1.209 141 P CA 0.193 63.203 63.100 -0.150 0.000 0.776 141 P CB 0.540 31.989 31.700 -0.419 0.000 0.876 142 D N 1.917 122.349 120.400 0.053 0.000 2.453 142 D HA -0.006 4.634 4.640 -0.000 0.000 0.223 142 D C 0.906 177.313 176.300 0.178 0.000 1.183 142 D CA -0.458 53.617 54.000 0.124 0.000 0.933 142 D CB -0.493 40.356 40.800 0.082 0.000 1.038 142 D HN 0.260 nan 8.370 nan 0.000 0.513 143 Y N 3.473 123.860 120.300 0.145 0.000 2.165 143 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 143 Y C 2.432 178.470 175.900 0.230 0.000 1.155 143 Y CA 3.007 61.233 58.100 0.210 0.000 1.164 143 Y CB -0.399 38.224 38.460 0.271 0.000 0.978 143 Y HN 0.489 nan 8.280 nan 0.000 0.513 144 Q N 0.246 120.147 119.800 0.169 0.000 2.045 144 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 144 Q C 2.399 178.385 176.000 -0.024 0.000 0.991 144 Q CA 3.195 59.030 55.803 0.053 0.000 0.851 144 Q CB -1.584 27.210 28.738 0.094 0.000 0.911 144 Q HN 0.648 nan 8.270 nan 0.000 0.418 145 R N -0.523 119.990 120.500 0.021 0.000 2.096 145 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 145 R C 2.169 178.455 176.300 -0.023 0.000 1.127 145 R CA 1.925 58.026 56.100 0.002 0.000 0.968 145 R CB -1.601 28.715 30.300 0.028 0.000 0.861 145 R HN 0.930 nan 8.270 nan 0.000 0.440 146 Y N 0.540 120.750 120.300 -0.149 0.000 2.114 146 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 146 Y C 2.140 177.893 175.900 -0.245 0.000 1.143 146 Y CA 1.910 59.901 58.100 -0.182 0.000 1.135 146 Y CB -0.469 37.880 38.460 -0.186 0.000 0.980 146 Y HN 0.178 nan 8.280 nan 0.000 0.499 147 L N 1.025 121.942 121.223 -0.510 0.000 2.083 147 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 147 L C 2.459 179.126 176.870 -0.338 0.000 1.083 147 L CA 2.012 56.517 54.840 -0.557 0.000 0.752 147 L CB -1.275 40.482 42.059 -0.503 0.000 0.899 147 L HN 0.354 nan 8.230 nan 0.000 0.433 148 A N -0.934 121.750 122.820 -0.228 0.000 1.933 148 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 148 A C 1.983 179.476 177.584 -0.152 0.000 1.175 148 A CA 1.961 53.912 52.037 -0.143 0.000 0.628 148 A CB -0.765 18.182 19.000 -0.088 0.000 0.814 148 A HN 0.501 nan 8.150 nan 0.000 0.444 149 D N -0.724 119.561 120.400 -0.191 0.000 2.183 149 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 149 D C 2.164 178.346 176.300 -0.197 0.000 0.969 149 D CA 0.692 54.591 54.000 -0.169 0.000 0.842 149 D CB -0.193 40.512 40.800 -0.158 0.000 0.957 149 D HN 0.321 nan 8.370 nan 0.000 0.484 150 R N -0.053 120.269 120.500 -0.297 0.000 2.189 150 R HA 0.041 4.381 4.340 -0.000 0.000 0.218 150 R C 1.747 177.950 176.300 -0.161 0.000 1.074 150 R CA 0.495 56.440 56.100 -0.260 0.000 0.991 150 R CB -0.095 29.983 30.300 -0.369 0.000 0.883 150 R HN 0.302 nan 8.270 nan 0.000 0.457 151 L N 0.361 121.497 121.223 -0.146 0.000 2.616 151 L HA 0.132 4.471 4.340 -0.000 0.000 0.229 151 L C 1.427 178.253 176.870 -0.072 0.000 1.110 151 L CA 0.033 54.817 54.840 -0.094 0.000 0.884 151 L CB -0.299 41.710 42.059 -0.083 0.000 1.115 151 L HN -0.016 nan 8.230 nan 0.000 0.481 152 K N 0.000 120.353 120.400 -0.079 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