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 1b93_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 PDYQ 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 E N 2.260 122.445 120.200 -0.024 0.000 2.259 2 E HA 0.728 5.078 4.350 0.000 0.000 0.281 2 E C -1.079 175.517 176.600 -0.006 0.000 1.037 2 E CA -0.320 56.072 56.400 -0.013 0.000 0.854 2 E CB 1.061 30.756 29.700 -0.009 0.000 1.051 2 E HN 0.631 nan 8.360 nan 0.000 0.409 3 L N 1.670 122.893 121.223 -0.001 0.000 2.344 3 L HA 0.481 4.821 4.340 0.000 0.000 0.272 3 L C 0.796 177.681 176.870 0.026 0.000 1.035 3 L CA -0.355 54.491 54.840 0.009 0.000 0.807 3 L CB 1.776 43.837 42.059 0.004 0.000 1.237 3 L HN 0.460 nan 8.230 nan 0.000 0.442 4 T N -0.387 114.195 114.554 0.045 0.000 2.626 4 T HA 0.484 4.834 4.350 0.000 0.000 0.279 4 T C -0.835 173.900 174.700 0.057 0.000 0.983 4 T CA -0.229 61.901 62.100 0.051 0.000 1.059 4 T CB 2.093 71.001 68.868 0.067 0.000 1.396 4 T HN 0.579 nan 8.240 nan 0.000 0.519 5 T N 1.262 115.849 114.554 0.055 0.000 2.887 5 T HA 0.737 5.087 4.350 0.000 0.000 0.288 5 T C -1.037 173.696 174.700 0.055 0.000 1.021 5 T CA -0.617 61.514 62.100 0.051 0.000 1.000 5 T CB 1.381 70.270 68.868 0.034 0.000 1.034 5 T HN 0.659 nan 8.240 nan 0.000 0.467 6 R N 0.939 121.471 120.500 0.054 0.000 2.651 6 R HA 0.600 4.941 4.340 0.000 0.000 0.278 6 R C -1.486 174.832 176.300 0.031 0.000 1.010 6 R CA -0.520 55.607 56.100 0.044 0.000 0.896 6 R CB 1.609 31.944 30.300 0.058 0.000 1.211 6 R HN 0.604 nan 8.270 nan 0.000 0.456 7 T N 4.902 119.467 114.554 0.018 0.000 2.771 7 T HA 0.359 4.709 4.350 0.000 0.000 0.281 7 T C -0.106 174.601 174.700 0.011 0.000 0.982 7 T CA -0.597 61.510 62.100 0.011 0.000 0.978 7 T CB 0.714 69.585 68.868 0.004 0.000 0.930 7 T HN 0.318 nan 8.240 nan 0.000 0.447 8 L N 6.359 127.587 121.223 0.009 0.000 2.319 8 L HA 0.313 4.653 4.340 0.000 0.000 0.280 8 L C -1.738 175.134 176.870 0.003 0.000 1.099 8 L CA -2.044 52.801 54.840 0.008 0.000 0.828 8 L CB 0.416 42.472 42.059 -0.004 0.000 1.150 8 L HN 0.316 nan 8.230 nan 0.000 0.442 9 P HA -0.002 nan 4.420 nan 0.000 0.270 9 P C 0.244 177.541 177.300 -0.005 0.000 1.223 9 P CA -0.203 62.908 63.100 0.020 0.000 0.785 9 P CB 1.000 32.736 31.700 0.059 0.000 0.923 10 A N 2.925 125.739 122.820 -0.009 0.000 1.978 10 A HA -0.170 4.150 4.320 0.000 0.000 0.220 10 A C 1.498 179.082 177.584 -0.001 0.000 1.170 10 A CA 1.152 53.183 52.037 -0.010 0.000 0.636 10 A CB -0.594 18.398 19.000 -0.013 0.000 0.810 10 A HN 0.566 nan 8.150 nan 0.000 0.448 11 R N 1.237 121.719 120.500 -0.030 0.000 2.230 11 R HA 0.207 4.548 4.340 0.000 0.000 0.337 11 R C -0.725 175.578 176.300 0.006 0.000 1.063 11 R CA -0.479 55.583 56.100 -0.063 0.000 0.935 11 R CB 0.330 30.548 30.300 -0.137 0.000 1.121 11 R HN 0.228 nan 8.270 nan 0.000 0.486 12 K N 2.844 123.372 120.400 0.213 0.000 2.126 12 K HA 0.141 4.462 4.320 0.000 0.000 0.257 12 K C -0.578 175.967 176.600 -0.093 0.000 1.007 12 K CA -0.572 55.706 56.287 -0.015 0.000 0.928 12 K CB 0.897 33.255 32.500 -0.236 0.000 1.013 12 K HN 0.577 nan 8.250 nan 0.000 0.473 13 H N 0.859 119.988 119.070 0.098 0.000 2.641 13 H HA 0.330 4.886 4.556 0.000 0.000 0.295 13 H C -0.408 175.003 175.328 0.138 0.000 1.070 13 H CA -0.276 55.892 56.048 0.199 0.000 1.257 13 H CB 0.120 29.954 29.762 0.120 0.000 1.393 13 H HN 0.278 nan 8.280 nan 0.000 0.464 14 I N 2.332 123.073 120.570 0.285 0.000 2.336 14 I HA 0.452 4.622 4.170 0.000 0.000 0.292 14 I C 0.167 176.438 176.117 0.257 0.000 0.991 14 I CA -0.803 60.626 61.300 0.216 0.000 1.227 14 I CB 1.471 39.593 38.000 0.203 0.000 1.366 14 I HN 0.561 nan 8.210 nan 0.000 0.466 15 A N 7.893 130.787 122.820 0.123 0.000 2.276 15 A HA 0.796 5.116 4.320 0.000 0.000 0.316 15 A C -0.636 176.964 177.584 0.028 0.000 1.229 15 A CA -0.461 51.623 52.037 0.078 0.000 0.851 15 A CB 0.419 19.392 19.000 -0.046 0.000 1.165 15 A HN 0.710 nan 8.150 nan 0.000 0.513 16 L N 3.500 124.743 121.223 0.034 0.000 2.294 16 L HA 0.552 4.892 4.340 0.000 0.000 0.283 16 L C -0.929 175.914 176.870 -0.046 0.000 1.015 16 L CA -0.657 54.164 54.840 -0.030 0.000 0.831 16 L CB 1.512 43.586 42.059 0.026 0.000 1.217 16 L HN 0.396 nan 8.230 nan 0.000 0.420 17 V N 2.239 122.100 119.914 -0.089 0.000 2.531 17 V HA 0.874 4.995 4.120 0.000 0.000 0.301 17 V C -0.108 176.085 176.094 0.166 0.000 1.034 17 V CA -0.471 61.798 62.300 -0.051 0.000 0.865 17 V CB 1.683 33.258 31.823 -0.414 0.000 0.995 17 V HN 0.828 nan 8.190 nan 0.000 0.424 18 A N 2.920 125.880 122.820 0.233 0.000 2.475 18 A HA 0.776 5.097 4.320 0.000 0.000 0.301 18 A C -0.884 176.965 177.584 0.440 0.000 1.059 18 A CA -0.626 51.605 52.037 0.323 0.000 0.710 18 A CB 1.129 20.275 19.000 0.243 0.000 1.288 18 A HN 0.937 nan 8.150 nan 0.000 0.408 19 H N 0.559 119.837 119.070 0.347 0.000 2.505 19 H HA 0.107 4.663 4.556 0.000 0.000 0.351 19 H C 0.228 175.707 175.328 0.251 0.000 1.151 19 H CA -0.806 55.430 56.048 0.313 0.000 1.339 19 H CB 1.134 31.075 29.762 0.299 0.000 1.483 19 H HN 0.793 nan 8.280 nan 0.000 0.558 20 D N 0.709 121.315 120.400 0.343 0.000 2.248 20 D HA -0.234 4.406 4.640 0.000 0.000 0.189 20 D C 1.360 177.745 176.300 0.140 0.000 1.011 20 D CA 1.715 55.837 54.000 0.204 0.000 0.868 20 D CB -0.253 40.643 40.800 0.159 0.000 0.931 20 D HN 0.662 nan 8.370 nan 0.000 0.449 21 H N -1.361 117.791 119.070 0.135 0.000 2.556 21 H HA 0.112 4.668 4.556 0.000 0.000 0.268 21 H C 1.000 176.382 175.328 0.089 0.000 0.996 21 H CA 0.203 56.307 56.048 0.093 0.000 1.157 21 H CB 0.242 30.043 29.762 0.065 0.000 1.355 21 H HN 0.218 nan 8.280 nan 0.000 0.597 22 C N -0.310 119.130 119.300 0.234 0.000 3.243 22 C HA 0.125 4.585 4.460 0.000 0.000 0.286 22 C C 2.263 177.389 174.990 0.227 0.000 1.373 22 C CA -0.641 58.494 59.018 0.196 0.000 1.749 22 C CB -0.024 27.838 27.740 0.203 0.000 2.313 22 C HN 0.437 nan 8.230 nan 0.000 0.644 23 K N 1.055 121.566 120.400 0.186 0.000 2.026 23 K HA -0.203 4.117 4.320 0.000 0.000 0.208 23 K C 2.258 178.951 176.600 0.155 0.000 1.048 23 K CA 1.552 57.937 56.287 0.163 0.000 0.929 23 K CB 0.000 32.569 32.500 0.115 0.000 0.713 23 K HN 0.230 nan 8.250 nan 0.000 0.439 24 Q N 0.632 120.506 119.800 0.123 0.000 2.050 24 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 24 Q C 1.899 177.991 176.000 0.154 0.000 0.980 24 Q CA 1.765 57.636 55.803 0.113 0.000 0.840 24 Q CB -0.221 28.562 28.738 0.075 0.000 0.898 24 Q HN 0.365 nan 8.270 nan 0.000 0.424 25 M N -0.849 118.847 119.600 0.160 0.000 2.106 25 M HA -0.220 4.260 4.480 0.000 0.000 0.259 25 M C 1.787 178.306 176.300 0.364 0.000 1.068 25 M CA 1.621 57.029 55.300 0.180 0.000 1.100 25 M CB -0.135 32.505 32.600 0.067 0.000 1.351 25 M HN 0.356 nan 8.290 nan 0.000 0.404 26 L N 0.373 121.856 121.223 0.433 0.000 2.131 26 L HA -0.143 4.197 4.340 0.000 0.000 0.206 26 L C 2.277 179.361 176.870 0.357 0.000 1.087 26 L CA 1.190 56.300 54.840 0.449 0.000 0.767 26 L CB -0.396 41.799 42.059 0.228 0.000 0.917 26 L HN 0.298 nan 8.230 nan 0.000 0.441 27 M N -0.730 119.017 119.600 0.246 0.000 2.065 27 M HA -0.200 4.280 4.480 0.000 0.000 0.259 27 M C 2.467 178.881 176.300 0.190 0.000 1.069 27 M CA 1.879 57.289 55.300 0.183 0.000 1.110 27 M CB -1.438 31.238 32.600 0.126 0.000 1.328 27 M HN 0.272 nan 8.290 nan 0.000 0.405 28 S N -0.605 115.214 115.700 0.198 0.000 2.374 28 S HA -0.221 4.249 4.470 0.000 0.000 0.227 28 S C 1.537 176.264 174.600 0.211 0.000 1.037 28 S CA 1.497 59.796 58.200 0.165 0.000 1.024 28 S CB -0.626 62.667 63.200 0.155 0.000 0.861 28 S HN 0.637 nan 8.310 nan 0.000 0.456 29 W N 2.191 123.590 121.300 0.165 0.000 2.358 29 W HA -0.127 4.533 4.660 0.000 0.000 0.303 29 W C 2.035 178.701 176.519 0.245 0.000 1.208 29 W CA 0.972 58.463 57.345 0.244 0.000 1.274 29 W CB -0.550 29.121 29.460 0.351 0.000 1.138 29 W HN 0.006 nan 8.180 nan 0.000 0.515 30 V N 0.658 120.744 119.914 0.286 0.000 2.343 30 V HA -0.308 3.812 4.120 0.000 0.000 0.247 30 V C 2.089 178.153 176.094 -0.049 0.000 1.051 30 V CA 2.408 64.754 62.300 0.076 0.000 1.036 30 V CB -0.948 30.978 31.823 0.172 0.000 0.654 30 V HN 0.169 nan 8.190 nan 0.000 0.451 31 E N -0.141 120.053 120.200 -0.010 0.000 2.051 31 E HA -0.265 4.085 4.350 0.000 0.000 0.192 31 E C 2.423 178.939 176.600 -0.140 0.000 0.991 31 E CA 1.463 57.833 56.400 -0.050 0.000 0.799 31 E CB -0.224 29.466 29.700 -0.017 0.000 0.748 31 E HN 0.423 nan 8.360 nan 0.000 0.449 32 R N -0.017 120.350 120.500 -0.221 0.000 2.159 32 R HA -0.137 4.203 4.340 0.000 0.000 0.237 32 R C 1.097 177.029 176.300 -0.613 0.000 1.131 32 R CA 1.331 57.186 56.100 -0.409 0.000 0.982 32 R CB 0.069 30.071 30.300 -0.497 0.000 0.868 32 R HN 0.313 nan 8.270 nan 0.000 0.453 33 H N -1.075 117.772 119.070 -0.371 0.000 2.674 33 H HA 0.036 4.592 4.556 0.000 0.000 0.274 33 H C 1.060 176.237 175.328 -0.252 0.000 1.121 33 H CA -0.002 55.814 56.048 -0.387 0.000 1.132 33 H CB 0.625 29.963 29.762 -0.706 0.000 1.606 33 H HN 0.372 nan 8.280 nan 0.000 0.558 34 Q N 1.887 121.624 119.800 -0.104 0.000 2.118 34 Q HA -0.146 4.195 4.340 0.000 0.000 0.211 34 Q C -0.915 175.073 176.000 -0.021 0.000 0.998 34 Q CA 2.161 57.934 55.803 -0.050 0.000 0.872 34 Q CB -0.388 28.323 28.738 -0.045 0.000 0.925 34 Q HN 0.280 nan 8.270 nan 0.000 0.414 35 P HA -0.177 nan 4.420 nan 0.000 0.216 35 P C 1.442 178.756 177.300 0.023 0.000 1.153 35 P CA 2.333 65.428 63.100 -0.008 0.000 0.858 35 P CB -0.373 31.316 31.700 -0.020 0.000 0.789 36 L N -1.086 120.160 121.223 0.039 0.000 2.068 36 L HA -0.025 4.316 4.340 0.000 0.000 0.204 36 L C 2.606 179.597 176.870 0.200 0.000 1.076 36 L CA 1.661 56.566 54.840 0.109 0.000 0.753 36 L CB -2.267 39.841 42.059 0.082 0.000 0.910 36 L HN -0.070 nan 8.230 nan 0.000 0.439 37 L N -0.948 120.354 121.223 0.132 0.000 2.131 37 L HA -0.252 4.088 4.340 0.000 0.000 0.210 37 L C 2.597 179.562 176.870 0.158 0.000 1.092 37 L CA 1.635 56.584 54.840 0.181 0.000 0.759 37 L CB -0.556 41.543 42.059 0.066 0.000 0.903 37 L HN 0.627 nan 8.230 nan 0.000 0.435 38 E N -0.011 120.235 120.200 0.076 0.000 2.331 38 E HA -0.253 4.097 4.350 0.000 0.000 0.199 38 E C 2.210 178.810 176.600 0.000 0.000 1.008 38 E CA 1.221 57.639 56.400 0.030 0.000 0.843 38 E CB 0.091 29.795 29.700 0.007 0.000 0.761 38 E HN 0.605 nan 8.360 nan 0.000 0.507 39 Q N -0.029 119.765 119.800 -0.010 0.000 2.360 39 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 39 Q C 0.335 176.102 176.000 -0.389 0.000 0.915 39 Q CA 0.509 56.201 55.803 -0.185 0.000 0.943 39 Q CB -0.012 28.586 28.738 -0.233 0.000 1.064 39 Q HN 0.308 nan 8.270 nan 0.000 0.511 40 H N -2.149 116.923 119.070 0.003 0.000 2.771 40 H HA 0.640 5.196 4.556 0.000 0.000 0.344 40 H C -0.922 174.371 175.328 -0.058 0.000 1.260 40 H CA -1.181 54.847 56.048 -0.034 0.000 1.276 40 H CB 1.901 31.676 29.762 0.020 0.000 1.881 40 H HN 0.135 nan 8.280 nan 0.000 0.615 41 V N 2.868 122.804 119.914 0.038 0.000 2.383 41 V HA 0.212 4.333 4.120 0.000 0.000 0.275 41 V C 0.242 176.361 176.094 0.042 0.000 1.036 41 V CA -0.468 61.810 62.300 -0.038 0.000 0.889 41 V CB 0.742 32.494 31.823 -0.119 0.000 0.985 41 V HN 0.290 nan 8.190 nan 0.000 0.459 42 L N 5.566 126.743 121.223 -0.077 0.000 2.322 42 L HA 0.657 4.997 4.340 0.000 0.000 0.279 42 L C -1.077 175.643 176.870 -0.249 0.000 1.036 42 L CA -0.635 54.194 54.840 -0.020 0.000 0.807 42 L CB 1.354 43.426 42.059 0.022 0.000 1.226 42 L HN 0.502 nan 8.230 nan 0.000 0.433 43 Y N 0.834 121.164 120.300 0.049 0.000 2.524 43 Y HA 0.787 5.337 4.550 0.000 0.000 0.347 43 Y C -0.055 175.853 175.900 0.013 0.000 1.005 43 Y CA -0.818 57.299 58.100 0.028 0.000 1.025 43 Y CB 2.334 40.807 38.460 0.022 0.000 1.275 43 Y HN 0.633 nan 8.280 nan 0.000 0.460 44 A N 0.694 123.603 122.820 0.148 0.000 2.594 44 A HA 0.759 5.079 4.320 0.000 0.000 0.295 44 A C -0.735 176.885 177.584 0.059 0.000 1.071 44 A CA -0.763 51.323 52.037 0.081 0.000 0.685 44 A CB 1.019 20.057 19.000 0.063 0.000 1.285 44 A HN 0.704 nan 8.150 nan 0.000 0.405 45 T N -0.359 114.216 114.554 0.036 0.000 2.928 45 T HA 0.713 5.063 4.350 0.000 0.000 0.284 45 T C 0.966 175.690 174.700 0.039 0.000 1.008 45 T CA 0.464 62.581 62.100 0.027 0.000 1.057 45 T CB 1.127 70.000 68.868 0.007 0.000 1.018 45 T HN 2.668 nan 8.240 nan 0.000 0.493 46 G N 1.970 110.787 108.800 0.029 0.000 2.564 46 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 46 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 46 G C 0.965 175.885 174.900 0.033 0.000 1.242 46 G CA 0.952 46.070 45.100 0.029 0.000 0.951 46 G HN 1.804 nan 8.290 nan 0.000 0.564 47 T N -2.799 111.776 114.554 0.036 0.000 3.085 47 T HA 0.110 4.460 4.350 0.000 0.000 0.263 47 T C 2.238 176.963 174.700 0.042 0.000 1.127 47 T CA 2.132 64.252 62.100 0.034 0.000 1.103 47 T CB -0.361 68.526 68.868 0.031 0.000 0.921 47 T HN 0.737 nan 8.240 nan 0.000 0.510 48 T N 1.849 116.435 114.554 0.054 0.000 2.737 48 T HA -0.039 4.311 4.350 0.000 0.000 0.269 48 T C 2.264 176.995 174.700 0.052 0.000 1.040 48 T CA 1.556 63.694 62.100 0.062 0.000 1.142 48 T CB -1.020 67.894 68.868 0.077 0.000 0.861 48 T HN 0.643 nan 8.240 nan 0.000 0.456 49 G N 1.089 109.915 108.800 0.043 0.000 2.418 49 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 49 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 49 G C 1.742 176.657 174.900 0.025 0.000 1.158 49 G CA 1.480 46.600 45.100 0.033 0.000 0.771 49 G HN 0.675 nan 8.290 nan 0.000 0.545 50 N N 1.027 119.741 118.700 0.024 0.000 2.142 50 N HA 0.041 4.781 4.740 0.000 0.000 0.186 50 N C 2.362 177.886 175.510 0.023 0.000 1.023 50 N CA 1.348 54.410 53.050 0.019 0.000 0.852 50 N CB -0.469 38.028 38.487 0.017 0.000 0.998 50 N HN 0.342 nan 8.380 nan 0.000 0.424 51 L N -0.085 121.157 121.223 0.032 0.000 2.012 51 L HA -0.103 4.237 4.340 0.000 0.000 0.210 51 L C 2.525 179.417 176.870 0.037 0.000 1.073 51 L CA 1.280 56.141 54.840 0.036 0.000 0.748 51 L CB -0.553 41.534 42.059 0.046 0.000 0.891 51 L HN 0.375 nan 8.230 nan 0.000 0.431 52 I N -0.837 119.759 120.570 0.043 0.000 2.179 52 I HA -0.272 3.898 4.170 0.000 0.000 0.242 52 I C 2.792 178.926 176.117 0.028 0.000 1.088 52 I CA 1.090 62.416 61.300 0.044 0.000 1.357 52 I CB -0.321 37.711 38.000 0.054 0.000 1.051 52 I HN 0.154 nan 8.210 nan 0.000 0.409 53 S N 0.247 115.959 115.700 0.020 0.000 2.359 53 S HA -0.281 4.189 4.470 0.000 0.000 0.223 53 S C 2.536 177.141 174.600 0.009 0.000 1.039 53 S CA 2.163 60.369 58.200 0.010 0.000 1.042 53 S CB -0.416 62.787 63.200 0.004 0.000 0.915 53 S HN 0.545 nan 8.310 nan 0.000 0.439 54 R N 0.554 121.061 120.500 0.012 0.000 2.115 54 R HA 0.302 4.643 4.340 0.000 0.000 0.230 54 R C 2.260 178.567 176.300 0.011 0.000 1.111 54 R CA 1.701 57.807 56.100 0.010 0.000 0.976 54 R CB -1.389 28.918 30.300 0.012 0.000 0.870 54 R HN 0.514 nan 8.270 nan 0.000 0.445 55 A N 0.218 123.048 122.820 0.016 0.000 1.975 55 A HA -0.010 4.310 4.320 0.000 0.000 0.215 55 A C 2.403 179.994 177.584 0.011 0.000 1.170 55 A CA 2.003 54.050 52.037 0.016 0.000 0.656 55 A CB -0.147 18.868 19.000 0.025 0.000 0.821 55 A HN 0.654 nan 8.150 nan 0.000 0.449 56 T N -5.942 108.619 114.554 0.011 0.000 2.985 56 T HA 0.412 4.762 4.350 0.000 0.000 0.254 56 T C 1.410 176.110 174.700 0.001 0.000 1.021 56 T CA 1.157 63.260 62.100 0.005 0.000 0.957 56 T CB 0.307 69.180 68.868 0.009 0.000 1.047 56 T HN 1.652 nan 8.240 nan 0.000 0.511 57 G N 1.641 110.443 108.800 0.002 0.000 2.162 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 57 G C 0.019 174.916 174.900 -0.004 0.000 0.976 57 G CA 0.497 45.595 45.100 -0.002 0.000 0.655 57 G HN 0.612 nan 8.290 nan 0.000 0.533 58 M N 0.251 119.850 119.600 -0.001 0.000 2.250 58 M HA 0.310 4.790 4.480 0.000 0.000 0.344 58 M C 0.640 176.933 176.300 -0.011 0.000 1.150 58 M CA -0.566 54.732 55.300 -0.004 0.000 1.147 58 M CB 0.657 33.260 32.600 0.005 0.000 1.498 58 M HN 0.224 nan 8.290 nan 0.000 0.461 59 N N 1.618 120.304 118.700 -0.024 0.000 2.488 59 N HA 0.399 5.139 4.740 0.000 0.000 0.274 59 N C -1.835 173.640 175.510 -0.057 0.000 1.111 59 N CA -0.254 52.773 53.050 -0.039 0.000 0.974 59 N CB 0.815 39.273 38.487 -0.048 0.000 1.089 59 N HN 0.341 nan 8.380 nan 0.000 0.465 60 V N 3.465 123.343 119.914 -0.060 0.000 2.525 60 V HA 0.345 4.465 4.120 0.000 0.000 0.299 60 V C -0.539 175.493 176.094 -0.104 0.000 1.034 60 V CA -1.173 61.080 62.300 -0.079 0.000 0.863 60 V CB 1.580 33.389 31.823 -0.022 0.000 0.999 60 V HN 0.677 nan 8.190 nan 0.000 0.423 61 N N 3.617 122.190 118.700 -0.211 0.000 2.420 61 N HA 0.417 5.157 4.740 0.000 0.000 0.262 61 N C 0.136 175.632 175.510 -0.023 0.000 1.144 61 N CA 0.063 53.008 53.050 -0.173 0.000 0.952 61 N CB 1.794 40.033 38.487 -0.414 0.000 1.081 61 N HN 0.883 nan 8.380 nan 0.000 0.480 62 A N 2.718 125.542 122.820 0.007 0.000 2.316 62 A HA 0.638 4.958 4.320 0.000 0.000 0.284 62 A C 0.201 177.817 177.584 0.053 0.000 1.115 62 A CA -0.279 51.779 52.037 0.034 0.000 0.812 62 A CB 0.626 19.638 19.000 0.019 0.000 1.064 62 A HN 0.682 nan 8.150 nan 0.000 0.489 63 M N 0.580 120.211 119.600 0.051 0.000 2.755 63 M HA 0.516 4.996 4.480 0.000 0.000 0.298 63 M C -0.499 175.811 176.300 0.018 0.000 1.251 63 M CA -0.479 54.843 55.300 0.038 0.000 0.817 63 M CB 1.612 34.234 32.600 0.037 0.000 1.760 63 M HN 0.628 nan 8.290 nan 0.000 0.473 64 L N 0.680 121.905 121.223 0.005 0.000 2.473 64 L HA 0.236 4.576 4.340 0.000 0.000 0.268 64 L C 0.422 177.286 176.870 -0.009 0.000 1.215 64 L CA -0.387 54.451 54.840 -0.005 0.000 0.823 64 L CB 0.540 42.592 42.059 -0.013 0.000 1.099 64 L HN 0.829 nan 8.230 nan 0.000 0.483 65 S N 0.548 116.238 115.700 -0.017 0.000 2.589 65 S HA 0.103 4.573 4.470 0.000 0.000 0.265 65 S C 1.210 175.773 174.600 -0.061 0.000 1.342 65 S CA -0.317 57.869 58.200 -0.023 0.000 1.005 65 S CB 1.181 64.363 63.200 -0.031 0.000 0.909 65 S HN 0.787 nan 8.310 nan 0.000 0.555 66 G N 1.527 110.284 108.800 -0.071 0.000 2.514 66 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 66 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 66 G C -0.976 173.704 174.900 -0.366 0.000 1.198 66 G CA 0.900 45.922 45.100 -0.129 0.000 0.780 66 G HN 0.684 nan 8.290 nan 0.000 0.565 67 P HA -0.046 nan 4.420 nan 0.000 0.221 67 P C 1.761 178.962 177.300 -0.166 0.000 1.145 67 P CA 1.063 63.893 63.100 -0.449 0.000 0.795 67 P CB 0.044 31.545 31.700 -0.332 0.000 0.775 68 M N -2.856 116.671 119.600 -0.121 0.000 2.495 68 M HA 0.329 4.809 4.480 0.000 0.000 0.237 68 M C 1.281 177.559 176.300 -0.038 0.000 1.131 68 M CA 0.749 56.013 55.300 -0.059 0.000 1.032 68 M CB -0.670 31.903 32.600 -0.045 0.000 1.513 68 M HN 0.153 nan 8.290 nan 0.000 0.488 69 G N -0.830 107.947 108.800 -0.039 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 1.015 175.904 174.900 -0.018 0.000 1.006 69 G CA 0.049 45.139 45.100 -0.017 0.000 0.684 69 G HN 0.463 nan 8.290 nan 0.000 0.489 70 G N 0.769 109.555 108.800 -0.025 0.000 2.442 70 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 70 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 70 G C 1.190 176.066 174.900 -0.040 0.000 1.141 70 G CA 1.857 46.941 45.100 -0.026 0.000 0.763 70 G HN 0.424 nan 8.290 nan 0.000 0.554 71 D N 0.155 120.542 120.400 -0.022 0.000 2.178 71 D HA -0.042 4.598 4.640 0.000 0.000 0.202 71 D C 2.674 178.949 176.300 -0.042 0.000 0.974 71 D CA 0.718 54.690 54.000 -0.046 0.000 0.841 71 D CB -0.146 40.681 40.800 0.045 0.000 0.953 71 D HN 0.400 nan 8.370 nan 0.000 0.478 72 Q N -0.113 119.677 119.800 -0.017 0.000 2.245 72 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 72 Q C 2.063 178.038 176.000 -0.042 0.000 0.955 72 Q CA 0.540 56.331 55.803 -0.020 0.000 0.870 72 Q CB 0.084 28.819 28.738 -0.005 0.000 0.945 72 Q HN 0.412 nan 8.270 nan 0.000 0.461 73 Q N -0.112 119.660 119.800 -0.047 0.000 2.079 73 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 73 Q C 2.191 178.136 176.000 -0.091 0.000 0.974 73 Q CA 1.329 57.097 55.803 -0.058 0.000 0.840 73 Q CB 0.122 28.835 28.738 -0.042 0.000 0.898 73 Q HN 0.197 nan 8.270 nan 0.000 0.430 74 V N 0.230 120.083 119.914 -0.101 0.000 2.427 74 V HA -0.176 3.944 4.120 0.000 0.000 0.248 74 V C 2.196 178.211 176.094 -0.132 0.000 1.051 74 V CA 1.893 64.109 62.300 -0.140 0.000 1.048 74 V CB -1.073 30.656 31.823 -0.156 0.000 0.666 74 V HN 0.520 nan 8.190 nan 0.000 0.456 75 G N -0.269 108.475 108.800 -0.094 0.000 2.418 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 75 G C 1.775 176.620 174.900 -0.093 0.000 1.158 75 G CA 1.067 46.128 45.100 -0.064 0.000 0.771 75 G HN 0.595 nan 8.290 nan 0.000 0.545 76 A N 0.683 123.442 122.820 -0.101 0.000 1.877 76 A HA 0.073 4.393 4.320 0.000 0.000 0.216 76 A C 2.439 179.908 177.584 -0.191 0.000 1.186 76 A CA 1.314 53.275 52.037 -0.127 0.000 0.620 76 A CB -0.457 18.483 19.000 -0.101 0.000 0.822 76 A HN 0.349 nan 8.150 nan 0.000 0.443 77 L N -0.621 120.484 121.223 -0.196 0.000 2.083 77 L HA -0.188 4.152 4.340 0.000 0.000 0.209 77 L C 2.488 179.183 176.870 -0.292 0.000 1.083 77 L CA 1.171 55.861 54.840 -0.250 0.000 0.752 77 L CB -0.538 41.349 42.059 -0.285 0.000 0.899 77 L HN 0.398 nan 8.230 nan 0.000 0.433 78 I N -0.280 120.134 120.570 -0.260 0.000 2.202 78 I HA -0.287 3.883 4.170 0.000 0.000 0.242 78 I C 2.794 178.595 176.117 -0.526 0.000 1.091 78 I CA 1.640 62.777 61.300 -0.272 0.000 1.368 78 I CB -0.294 37.629 38.000 -0.129 0.000 1.058 78 I HN 0.344 nan 8.210 nan 0.000 0.410 79 S N 0.153 115.507 115.700 -0.577 0.000 2.442 79 S HA -0.171 4.299 4.470 0.000 0.000 0.236 79 S C 1.553 175.574 174.600 -0.965 0.000 1.007 79 S CA 1.100 58.684 58.200 -1.028 0.000 0.965 79 S CB -0.387 62.578 63.200 -0.391 0.000 0.773 79 S HN 0.504 nan 8.310 nan 0.000 0.504 80 E N 0.443 120.292 120.200 -0.585 0.000 2.474 80 E HA 0.318 4.668 4.350 0.000 0.000 0.195 80 E C 1.019 177.377 176.600 -0.404 0.000 1.039 80 E CA 0.146 56.280 56.400 -0.443 0.000 0.881 80 E CB 0.047 29.568 29.700 -0.297 0.000 0.970 80 E HN 0.680 nan 8.360 nan 0.000 0.486 81 G N 2.047 110.570 108.800 -0.462 0.000 2.160 81 G HA2 -0.345 3.616 3.960 0.000 0.000 0.251 81 G HA3 -0.345 3.616 3.960 0.000 0.000 0.251 81 G C 0.732 175.475 174.900 -0.262 0.000 1.008 81 G CA 0.587 45.494 45.100 -0.322 0.000 0.724 81 G HN 0.255 nan 8.290 nan 0.000 0.514 82 K N -0.922 119.298 120.400 -0.301 0.000 2.353 82 K HA 0.338 4.658 4.320 0.000 0.000 0.195 82 K C 0.579 176.957 176.600 -0.370 0.000 1.031 82 K CA 0.124 56.199 56.287 -0.353 0.000 1.079 82 K CB 0.712 33.010 32.500 -0.338 0.000 0.857 82 K HN 0.343 nan 8.250 nan 0.000 0.535 83 I N 1.327 121.740 120.570 -0.262 0.000 2.465 83 I HA 0.100 4.270 4.170 0.000 0.000 0.291 83 I C 0.007 176.082 176.117 -0.070 0.000 1.014 83 I CA -0.188 61.004 61.300 -0.180 0.000 1.093 83 I CB 1.887 39.753 38.000 -0.224 0.000 1.267 83 I HN 0.003 nan 8.210 nan 0.000 0.431 84 D N 4.180 124.589 120.400 0.016 0.000 2.423 84 D HA 0.145 4.785 4.640 0.000 0.000 0.212 84 D C 0.150 176.471 176.300 0.035 0.000 1.060 84 D CA 0.771 54.786 54.000 0.025 0.000 0.872 84 D CB 1.832 42.656 40.800 0.039 0.000 1.012 84 D HN 0.155 nan 8.370 nan 0.000 0.503 85 V N 1.600 121.544 119.914 0.049 0.000 2.808 85 V HA 0.327 4.447 4.120 0.000 0.000 0.308 85 V C -1.277 174.859 176.094 0.071 0.000 1.099 85 V CA -0.965 61.388 62.300 0.088 0.000 0.920 85 V CB 3.033 34.947 31.823 0.153 0.000 1.014 85 V HN -0.061 nan 8.190 nan 0.000 0.425 86 L N 5.856 127.120 121.223 0.067 0.000 2.349 86 L HA 0.682 5.022 4.340 0.000 0.000 0.278 86 L C -1.011 175.878 176.870 0.032 0.000 0.996 86 L CA -0.075 54.788 54.840 0.038 0.000 0.825 86 L CB 1.437 43.522 42.059 0.044 0.000 1.243 86 L HN 0.482 nan 8.230 nan 0.000 0.412 87 I N 6.495 127.039 120.570 -0.044 0.000 2.371 87 I HA 0.261 4.432 4.170 0.000 0.000 0.282 87 I C -0.907 175.129 176.117 -0.136 0.000 1.031 87 I CA -0.208 60.970 61.300 -0.202 0.000 1.180 87 I CB 0.728 38.458 38.000 -0.450 0.000 1.336 87 I HN 0.489 nan 8.210 nan 0.000 0.467 88 F N 7.837 127.709 119.950 -0.130 0.000 2.359 88 F HA 0.447 4.974 4.527 0.000 0.000 0.370 88 F C -0.852 175.085 175.800 0.228 0.000 1.077 88 F CA -1.710 56.293 58.000 0.004 0.000 1.136 88 F CB 0.745 39.791 39.000 0.075 0.000 1.387 88 F HN 0.115 nan 8.300 nan 0.000 0.468 89 F N 6.374 126.453 119.950 0.214 0.000 2.567 89 F HA 0.146 4.673 4.527 0.000 0.000 0.352 89 F C 0.409 176.100 175.800 -0.182 0.000 1.229 89 F CA -1.425 56.537 58.000 -0.063 0.000 1.228 89 F CB -0.701 38.267 39.000 -0.052 0.000 1.568 89 F HN 0.390 nan 8.300 nan 0.000 0.634 90 W N 0.992 121.994 121.300 -0.496 0.000 2.215 90 W HA 0.358 5.018 4.660 0.000 0.000 0.342 90 W C -0.361 175.953 176.519 -0.341 0.000 1.237 90 W CA -0.868 55.925 57.345 -0.919 0.000 1.283 90 W CB 0.513 29.207 29.460 -1.277 0.000 1.131 90 W HN 0.213 nan 8.180 nan 0.000 0.606 91 D N 3.282 123.725 120.400 0.072 0.000 2.380 91 D HA 0.188 4.828 4.640 0.000 0.000 0.230 91 D C -1.289 174.925 176.300 -0.144 0.000 1.154 91 D CA -2.426 51.566 54.000 -0.014 0.000 0.859 91 D CB 1.435 42.363 40.800 0.214 0.000 1.045 91 D HN 0.078 nan 8.370 nan 0.000 0.495 92 P HA 0.055 nan 4.420 nan 0.000 0.249 92 P C 0.796 178.001 177.300 -0.158 0.000 1.229 92 P CA 0.266 63.071 63.100 -0.492 0.000 0.788 92 P CB 0.440 31.690 31.700 -0.748 0.000 1.072 93 L N -1.311 119.830 121.223 -0.137 0.000 2.959 93 L HA 0.335 4.675 4.340 0.000 0.000 0.259 93 L C 0.152 176.968 176.870 -0.090 0.000 1.185 93 L CA 0.034 54.815 54.840 -0.099 0.000 0.998 93 L CB -0.009 41.980 42.059 -0.116 0.000 1.337 93 L HN -0.118 nan 8.230 nan 0.000 0.555 94 N N 0.682 119.347 118.700 -0.058 0.000 2.287 94 N HA 0.438 5.178 4.740 0.000 0.000 0.289 94 N C -0.830 174.679 175.510 -0.001 0.000 1.066 94 N CA -0.263 52.745 53.050 -0.071 0.000 0.841 94 N CB 2.666 41.044 38.487 -0.181 0.000 1.599 94 N HN -0.072 nan 8.380 nan 0.000 0.476 95 A N 1.476 124.291 122.820 -0.008 0.000 2.362 95 A HA 0.491 4.811 4.320 0.000 0.000 0.276 95 A C 0.389 177.967 177.584 -0.010 0.000 1.153 95 A CA -0.394 51.646 52.037 0.005 0.000 0.813 95 A CB -0.096 18.905 19.000 0.003 0.000 1.081 95 A HN 0.395 nan 8.150 nan 0.000 0.507 96 V N 1.598 121.490 119.914 -0.036 0.000 2.667 96 V HA 0.554 4.675 4.120 0.000 0.000 0.308 96 V C -1.597 174.475 176.094 -0.038 0.000 1.048 96 V CA -1.627 60.627 62.300 -0.077 0.000 0.928 96 V CB 1.323 32.961 31.823 -0.308 0.000 1.004 96 V HN 0.704 nan 8.190 nan 0.000 0.444 97 P HA -0.146 nan 4.420 nan 0.000 0.217 97 P C 0.791 178.165 177.300 0.122 0.000 1.150 97 P CA 1.540 64.697 63.100 0.096 0.000 0.832 97 P CB -0.197 31.574 31.700 0.118 0.000 0.787 98 H N -1.198 117.876 119.070 0.006 0.000 2.660 98 H HA 0.234 4.790 4.556 0.000 0.000 0.310 98 H C 0.733 176.087 175.328 0.042 0.000 1.080 98 H CA -0.271 55.792 56.048 0.025 0.000 1.145 98 H CB -0.885 28.899 29.762 0.037 0.000 1.432 98 H HN 0.044 nan 8.280 nan 0.000 0.542 99 D N 2.009 122.329 120.400 -0.134 0.000 2.149 99 D HA -0.095 4.545 4.640 0.000 0.000 0.198 99 D C -0.662 175.595 176.300 -0.071 0.000 0.990 99 D CA 0.784 54.705 54.000 -0.132 0.000 0.839 99 D CB -0.373 40.372 40.800 -0.091 0.000 0.948 99 D HN 0.311 nan 8.370 nan 0.000 0.460 100 P HA -0.076 nan 4.420 nan 0.000 0.215 100 P C 0.653 177.961 177.300 0.014 0.000 1.153 100 P CA 1.386 64.481 63.100 -0.008 0.000 0.853 100 P CB -0.010 31.696 31.700 0.011 0.000 0.788 101 D N -0.923 119.513 120.400 0.060 0.000 2.117 101 D HA -0.120 4.521 4.640 0.000 0.000 0.197 101 D C 1.960 178.327 176.300 0.111 0.000 0.987 101 D CA 0.868 54.928 54.000 0.099 0.000 0.829 101 D CB -1.064 39.844 40.800 0.181 0.000 0.961 101 D HN -0.040 nan 8.370 nan 0.000 0.460 102 V N 0.426 120.404 119.914 0.107 0.000 2.295 102 V HA -0.246 3.875 4.120 0.000 0.000 0.246 102 V C 2.172 178.264 176.094 -0.004 0.000 1.049 102 V CA 1.607 63.996 62.300 0.148 0.000 1.024 102 V CB -0.330 31.490 31.823 -0.004 0.000 0.648 102 V HN 0.055 nan 8.190 nan 0.000 0.447 103 K N 0.514 120.851 120.400 -0.105 0.000 2.097 103 K HA 0.007 4.327 4.320 0.000 0.000 0.205 103 K C 2.159 178.729 176.600 -0.050 0.000 1.050 103 K CA 1.420 57.626 56.287 -0.134 0.000 0.938 103 K CB -0.863 31.558 32.500 -0.132 0.000 0.718 103 K HN 0.468 nan 8.250 nan 0.000 0.442 104 A N 0.490 123.305 122.820 -0.008 0.000 1.898 104 A HA -0.115 4.205 4.320 0.000 0.000 0.216 104 A C 2.048 179.651 177.584 0.033 0.000 1.181 104 A CA 1.276 53.321 52.037 0.012 0.000 0.620 104 A CB -0.574 18.439 19.000 0.021 0.000 0.819 104 A HN 0.250 nan 8.150 nan 0.000 0.442 105 L N -0.181 121.075 121.223 0.055 0.000 2.046 105 L HA -0.066 4.274 4.340 0.000 0.000 0.208 105 L C 2.198 179.120 176.870 0.087 0.000 1.077 105 L CA 1.659 56.536 54.840 0.063 0.000 0.747 105 L CB -0.575 41.516 42.059 0.053 0.000 0.896 105 L HN 0.387 nan 8.230 nan 0.000 0.432 106 L N -0.800 120.478 121.223 0.092 0.000 2.141 106 L HA -0.166 4.174 4.340 0.000 0.000 0.209 106 L C 2.791 179.679 176.870 0.030 0.000 1.094 106 L CA 1.206 56.082 54.840 0.061 0.000 0.763 106 L CB -0.527 41.506 42.059 -0.045 0.000 0.908 106 L HN 0.321 nan 8.230 nan 0.000 0.437 107 R N 0.109 120.615 120.500 0.010 0.000 2.081 107 R HA -0.187 4.153 4.340 0.000 0.000 0.235 107 R C 2.301 178.615 176.300 0.024 0.000 1.131 107 R CA 1.370 57.471 56.100 0.001 0.000 0.960 107 R CB -0.154 30.140 30.300 -0.009 0.000 0.856 107 R HN 0.171 nan 8.270 nan 0.000 0.436 108 L N 0.617 121.880 121.223 0.066 0.000 2.056 108 L HA -0.050 4.291 4.340 0.000 0.000 0.207 108 L C 2.338 179.325 176.870 0.196 0.000 1.078 108 L CA 1.983 56.912 54.840 0.148 0.000 0.749 108 L CB -0.724 41.439 42.059 0.173 0.000 0.901 108 L HN 0.245 nan 8.230 nan 0.000 0.433 109 A N -2.113 120.788 122.820 0.135 0.000 1.972 109 A HA -0.173 4.147 4.320 0.000 0.000 0.219 109 A C 2.273 179.922 177.584 0.108 0.000 1.169 109 A CA 2.108 54.226 52.037 0.135 0.000 0.635 109 A CB -0.849 18.215 19.000 0.107 0.000 0.810 109 A HN 0.454 nan 8.150 nan 0.000 0.446 110 T N -0.569 114.021 114.554 0.061 0.000 2.770 110 T HA -0.079 4.272 4.350 0.000 0.000 0.263 110 T C 1.900 176.587 174.700 -0.022 0.000 1.039 110 T CA 1.440 63.553 62.100 0.022 0.000 1.142 110 T CB -0.363 68.505 68.868 -0.000 0.000 0.868 110 T HN 0.141 nan 8.240 nan 0.000 0.435 111 V N -0.129 119.737 119.914 -0.079 0.000 2.332 111 V HA -0.164 3.956 4.120 0.000 0.000 0.248 111 V C 1.780 177.651 176.094 -0.371 0.000 1.055 111 V CA 1.407 63.551 62.300 -0.260 0.000 1.038 111 V CB -0.615 30.977 31.823 -0.385 0.000 0.651 111 V HN 0.637 nan 8.190 nan 0.000 0.450 112 W N -0.607 120.690 121.300 -0.005 0.000 3.345 112 W HA 0.251 4.911 4.660 0.000 0.000 0.282 112 W C 1.211 177.730 176.519 0.000 0.000 1.302 112 W CA 0.182 57.522 57.345 -0.008 0.000 1.724 112 W CB -0.403 29.042 29.460 -0.025 0.000 1.104 112 W HN 0.361 nan 8.180 nan 0.000 0.694 113 N N 1.459 120.238 118.700 0.132 0.000 2.725 113 N HA -0.223 4.517 4.740 0.000 0.000 0.251 113 N C -0.539 175.041 175.510 0.117 0.000 1.031 113 N CA 1.143 54.253 53.050 0.100 0.000 0.720 113 N CB -1.458 37.073 38.487 0.074 0.000 0.930 113 N HN 0.394 nan 8.380 nan 0.000 0.543 114 I N -3.055 117.590 120.570 0.125 0.000 2.607 114 I HA 0.721 4.891 4.170 0.000 0.000 0.305 114 I C -2.029 174.148 176.117 0.099 0.000 0.995 114 I CA -2.474 58.889 61.300 0.105 0.000 1.148 114 I CB 1.469 39.524 38.000 0.093 0.000 1.323 114 I HN -0.155 nan 8.210 nan 0.000 0.461 115 P HA 0.169 nan 4.420 nan 0.000 0.267 115 P C -0.969 176.399 177.300 0.113 0.000 1.209 115 P CA 0.026 63.198 63.100 0.120 0.000 0.763 115 P CB 0.720 32.517 31.700 0.162 0.000 0.816 116 V N 2.805 122.781 119.914 0.103 0.000 2.638 116 V HA 0.744 4.864 4.120 0.000 0.000 0.306 116 V C -0.148 176.005 176.094 0.098 0.000 1.052 116 V CA -0.854 61.508 62.300 0.104 0.000 0.885 116 V CB 1.972 33.861 31.823 0.110 0.000 0.999 116 V HN 0.604 nan 8.190 nan 0.000 0.424 117 A N 2.238 125.116 122.820 0.097 0.000 2.356 117 A HA 0.735 5.055 4.320 0.000 0.000 0.310 117 A C 0.467 178.158 177.584 0.179 0.000 1.075 117 A CA 0.120 52.215 52.037 0.096 0.000 0.746 117 A CB 1.655 20.677 19.000 0.037 0.000 1.221 117 A HN 1.037 nan 8.150 nan 0.000 0.443 118 T N -1.446 113.206 114.554 0.163 0.000 3.044 118 T HA 0.265 4.615 4.350 0.000 0.000 0.260 118 T C 0.185 174.878 174.700 -0.010 0.000 1.019 118 T CA 0.281 62.498 62.100 0.193 0.000 0.921 118 T CB -0.643 68.361 68.868 0.227 0.000 1.053 118 T HN 0.840 nan 8.240 nan 0.000 0.533 119 N N -0.885 117.753 118.700 -0.103 0.000 2.732 119 N HA 0.403 5.143 4.740 0.000 0.000 0.259 119 N C 0.495 175.751 175.510 -0.423 0.000 1.402 119 N CA -0.928 51.845 53.050 -0.461 0.000 0.829 119 N CB 1.161 39.454 38.487 -0.323 0.000 1.495 119 N HN -0.187 nan 8.380 nan 0.000 0.511 120 V N 0.138 119.712 119.914 -0.568 0.000 2.332 120 V HA -0.203 3.917 4.120 0.000 0.000 0.248 120 V C 2.439 178.530 176.094 -0.005 0.000 1.055 120 V CA 2.683 64.830 62.300 -0.256 0.000 1.038 120 V CB -1.374 30.367 31.823 -0.137 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.216 122.601 122.820 -0.005 0.000 1.908 121 A HA -0.260 4.060 4.320 0.000 0.000 0.218 121 A C 2.399 180.091 177.584 0.181 0.000 1.181 121 A CA 2.706 54.813 52.037 0.118 0.000 0.627 121 A CB -1.013 18.015 19.000 0.046 0.000 0.818 121 A HN 0.523 nan 8.150 nan 0.000 0.445 122 T N 0.113 114.698 114.554 0.053 0.000 2.777 122 T HA 0.067 4.417 4.350 0.000 0.000 0.266 122 T C 2.230 177.002 174.700 0.120 0.000 1.040 122 T CA 1.391 63.529 62.100 0.063 0.000 1.141 122 T CB -0.432 68.442 68.868 0.010 0.000 0.868 122 T HN 0.601 nan 8.240 nan 0.000 0.444 123 A N 2.078 124.930 122.820 0.053 0.000 1.902 123 A HA -0.165 4.155 4.320 0.000 0.000 0.217 123 A C 2.124 179.831 177.584 0.206 0.000 1.181 123 A CA 1.763 53.788 52.037 -0.021 0.000 0.623 123 A CB -0.678 18.022 19.000 -0.499 0.000 0.818 123 A HN 0.322 nan 8.150 nan 0.000 0.443 124 D N -1.052 119.537 120.400 0.315 0.000 2.117 124 D HA -0.104 4.537 4.640 0.000 0.000 0.197 124 D C 1.590 177.965 176.300 0.125 0.000 0.987 124 D CA 1.014 55.182 54.000 0.280 0.000 0.829 124 D CB -0.421 40.563 40.800 0.308 0.000 0.961 124 D HN 0.443 nan 8.370 nan 0.000 0.460 125 F N 0.780 120.760 119.950 0.051 0.000 2.134 125 F HA -0.080 4.447 4.527 0.000 0.000 0.299 125 F C 2.374 178.178 175.800 0.006 0.000 1.097 125 F CA 0.765 58.780 58.000 0.026 0.000 1.264 125 F CB -0.212 38.804 39.000 0.027 0.000 1.001 125 F HN -0.056 nan 8.300 nan 0.000 0.479 126 I N -0.579 120.102 120.570 0.184 0.000 2.202 126 I HA -0.294 3.876 4.170 0.000 0.000 0.242 126 I C 2.448 178.492 176.117 -0.121 0.000 1.091 126 I CA 1.327 62.685 61.300 0.097 0.000 1.368 126 I CB -0.385 37.681 38.000 0.110 0.000 1.058 126 I HN 0.064 nan 8.210 nan 0.000 0.410 127 I N 0.311 120.682 120.570 -0.332 0.000 2.614 127 I HA -0.284 3.886 4.170 0.000 0.000 0.258 127 I C 2.050 177.926 176.117 -0.402 0.000 1.189 127 I CA 1.398 62.231 61.300 -0.778 0.000 1.462 127 I CB 0.035 37.642 38.000 -0.655 0.000 1.092 127 I HN 0.328 nan 8.210 nan 0.000 0.442 128 Q N -0.475 119.211 119.800 -0.190 0.000 2.392 128 Q HA 0.085 4.425 4.340 0.000 0.000 0.203 128 Q C 0.827 176.796 176.000 -0.052 0.000 0.917 128 Q CA -0.158 55.579 55.803 -0.109 0.000 0.939 128 Q CB 0.433 29.092 28.738 -0.131 0.000 1.063 128 Q HN 0.245 nan 8.270 nan 0.000 0.516 129 S N 1.198 116.894 115.700 -0.006 0.000 2.560 129 S HA 0.027 4.497 4.470 0.000 0.000 0.284 129 S C -1.580 173.057 174.600 0.062 0.000 1.327 129 S CA -1.296 56.931 58.200 0.046 0.000 1.055 129 S CB 0.664 63.939 63.200 0.124 0.000 0.868 129 S HN 0.059 nan 8.310 nan 0.000 0.506 130 P HA -0.129 nan 4.420 nan 0.000 0.215 130 P C 0.534 177.854 177.300 0.034 0.000 1.157 130 P CA 1.350 64.403 63.100 -0.078 0.000 0.874 130 P CB -0.014 31.523 31.700 -0.273 0.000 0.790 131 H N -2.795 116.352 119.070 0.129 0.000 2.547 131 H HA 0.128 4.684 4.556 0.000 0.000 0.274 131 H C 1.392 176.803 175.328 0.138 0.000 1.024 131 H CA -0.306 55.810 56.048 0.114 0.000 1.155 131 H CB -1.064 28.749 29.762 0.085 0.000 1.344 131 H HN 0.159 nan 8.280 nan 0.000 0.598 132 F N 1.598 121.637 119.950 0.148 0.000 2.293 132 F HA -0.122 4.405 4.527 0.000 0.000 0.300 132 F C 1.057 176.954 175.800 0.160 0.000 1.086 132 F CA 1.198 59.265 58.000 0.111 0.000 1.375 132 F CB 0.067 39.105 39.000 0.064 0.000 1.045 132 F HN 0.100 nan 8.300 nan 0.000 0.516 133 N N -0.763 118.072 118.700 0.224 0.000 2.230 133 N HA 0.031 4.771 4.740 0.000 0.000 0.202 133 N C -0.833 174.734 175.510 0.095 0.000 1.119 133 N CA -0.156 53.001 53.050 0.179 0.000 0.851 133 N CB 0.243 38.849 38.487 0.197 0.000 0.990 133 N HN 0.083 nan 8.380 nan 0.000 0.497 134 D N 0.426 120.883 120.400 0.094 0.000 2.326 134 D HA 0.360 5.000 4.640 0.000 0.000 0.248 134 D C -0.176 176.121 176.300 -0.005 0.000 1.001 134 D CA -0.570 53.459 54.000 0.048 0.000 0.961 134 D CB 1.195 42.032 40.800 0.063 0.000 1.183 134 D HN 0.010 nan 8.370 nan 0.000 0.502 135 A N 0.630 123.433 122.820 -0.029 0.000 2.409 135 A HA 0.483 4.803 4.320 0.000 0.000 0.267 135 A C -0.280 177.268 177.584 -0.060 0.000 1.127 135 A CA -0.279 51.738 52.037 -0.034 0.000 0.795 135 A CB 0.197 19.181 19.000 -0.027 0.000 1.061 135 A HN 0.287 nan 8.150 nan 0.000 0.502 136 V N 3.193 123.083 119.914 -0.040 0.000 2.604 136 V HA 0.318 4.439 4.120 0.000 0.000 0.305 136 V C -0.821 175.266 176.094 -0.012 0.000 1.043 136 V CA -0.862 61.415 62.300 -0.039 0.000 0.888 136 V CB 2.053 33.877 31.823 0.003 0.000 0.995 136 V HN 0.879 nan 8.190 nan 0.000 0.429 137 D N 4.026 124.419 120.400 -0.011 0.000 2.225 137 D HA 0.630 5.270 4.640 0.000 0.000 0.248 137 D C -0.236 176.080 176.300 0.028 0.000 1.096 137 D CA 0.115 54.120 54.000 0.009 0.000 0.863 137 D CB 1.521 42.323 40.800 0.003 0.000 1.156 137 D HN 0.612 nan 8.370 nan 0.000 0.450 138 I N -1.505 119.089 120.570 0.040 0.000 2.689 138 I HA 0.492 4.662 4.170 0.000 0.000 0.299 138 I C -0.919 175.233 176.117 0.058 0.000 1.059 138 I CA -1.179 60.153 61.300 0.053 0.000 1.055 138 I CB 1.656 39.696 38.000 0.067 0.000 1.243 138 I HN 0.007 nan 8.210 nan 0.000 0.425 139 L N 5.395 126.650 121.223 0.053 0.000 2.349 139 L HA 0.560 4.900 4.340 0.000 0.000 0.275 139 L C -0.178 176.730 176.870 0.065 0.000 1.115 139 L CA -0.423 54.447 54.840 0.050 0.000 0.820 139 L CB 1.237 43.315 42.059 0.031 0.000 1.135 139 L HN 0.624 nan 8.230 nan 0.000 0.445 140 I N 0.718 121.337 120.570 0.081 0.000 2.969 140 I HA 0.642 4.812 4.170 0.000 0.000 0.307 140 I C -2.748 173.400 176.117 0.052 0.000 1.149 140 I CA -2.866 58.501 61.300 0.110 0.000 1.008 140 I CB 2.082 40.250 38.000 0.280 0.000 1.232 140 I HN 0.227 nan 8.210 nan 0.000 0.435 141 P HA 0.089 nan 4.420 nan 0.000 0.271 141 P C -1.138 176.207 177.300 0.077 0.000 1.216 141 P CA 0.142 63.191 63.100 -0.085 0.000 0.776 141 P CB 0.397 31.916 31.700 -0.301 0.000 0.881 142 D N 2.251 122.695 120.400 0.074 0.000 2.422 142 D HA -0.019 4.621 4.640 0.000 0.000 0.227 142 D C 0.730 177.118 176.300 0.146 0.000 1.190 142 D CA -0.308 53.763 54.000 0.118 0.000 0.905 142 D CB -0.254 40.582 40.800 0.060 0.000 1.034 142 D HN 0.288 nan 8.370 nan 0.000 0.507 143 Y N 3.628 123.996 120.300 0.113 0.000 2.193 143 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 143 Y C 1.540 177.478 175.900 0.064 0.000 1.166 143 Y CA 2.097 60.265 58.100 0.113 0.000 1.181 143 Y CB -0.621 37.956 38.460 0.194 0.000 0.976 143 Y HN 0.530 nan 8.280 nan 0.000 0.520 144 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 144 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 144 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 144 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481