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 3ccj_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 H N 1.604 120.657 119.070 -0.028 0.000 2.679 2 H HA 0.863 5.419 4.556 0.000 0.000 0.367 2 H C -0.363 174.972 175.328 0.012 0.000 1.162 2 H CA -0.728 55.338 56.048 0.031 0.000 1.181 2 H CB 2.148 31.957 29.762 0.078 0.000 1.693 2 H HN 0.768 nan 8.280 nan 0.000 0.538 3 A N 3.411 126.361 122.820 0.217 0.000 2.260 3 A HA 0.401 4.721 4.320 -0.000 0.000 0.314 3 A C -0.778 176.896 177.584 0.150 0.000 1.257 3 A CA -0.558 51.553 52.037 0.124 0.000 0.871 3 A CB 0.199 19.258 19.000 0.097 0.000 1.166 3 A HN 0.538 nan 8.150 nan 0.000 0.522 4 L N 3.391 124.673 121.223 0.098 0.000 2.295 4 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 4 L C -0.939 175.999 176.870 0.113 0.000 1.035 4 L CA -0.684 54.221 54.840 0.108 0.000 0.806 4 L CB 1.794 43.872 42.059 0.031 0.000 1.214 4 L HN 0.453 nan 8.230 nan 0.000 0.426 5 V N 3.505 123.507 119.914 0.146 0.000 2.380 5 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 5 V C 0.016 176.196 176.094 0.144 0.000 1.015 5 V CA -0.683 61.701 62.300 0.140 0.000 0.834 5 V CB 1.438 33.343 31.823 0.138 0.000 1.009 5 V HN 0.764 nan 8.190 nan 0.000 0.428 6 Q N 4.021 123.903 119.800 0.137 0.000 2.257 6 Q HA 0.224 4.564 4.340 -0.000 0.000 0.273 6 Q C 0.215 176.296 176.000 0.133 0.000 1.153 6 Q CA 0.357 56.236 55.803 0.127 0.000 0.922 6 Q CB 0.557 29.355 28.738 0.100 0.000 1.242 6 Q HN 0.807 nan 8.270 nan 0.000 0.409 7 L N 3.279 124.583 121.223 0.135 0.000 2.590 7 L HA 0.276 4.616 4.340 -0.000 0.000 0.227 7 L C 0.444 177.388 176.870 0.122 0.000 1.099 7 L CA 0.154 55.072 54.840 0.131 0.000 0.872 7 L CB 0.271 42.382 42.059 0.086 0.000 1.088 7 L HN 0.549 nan 8.230 nan 0.000 0.479 8 R N -0.180 120.405 120.500 0.142 0.000 2.637 8 R HA 0.455 4.795 4.340 -0.000 0.000 0.291 8 R C 0.223 176.597 176.300 0.123 0.000 0.963 8 R CA -0.474 55.722 56.100 0.160 0.000 0.901 8 R CB 1.765 32.229 30.300 0.272 0.000 1.160 8 R HN -0.037 nan 8.270 nan 0.000 0.457 9 G N 0.664 109.514 108.800 0.082 0.000 2.744 9 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.257 9 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.257 9 G C 0.617 175.501 174.900 -0.027 0.000 1.244 9 G CA -0.172 44.940 45.100 0.021 0.000 0.916 9 G HN 0.852 nan 8.290 nan 0.000 0.564 10 E N -1.717 118.442 120.200 -0.068 0.000 2.340 10 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 10 E C 0.602 177.148 176.600 -0.090 0.000 0.996 10 E CA -0.288 56.044 56.400 -0.113 0.000 0.869 10 E CB -0.013 29.616 29.700 -0.117 0.000 0.835 10 E HN 0.144 nan 8.360 nan 0.000 0.493 11 V N 3.464 123.348 119.914 -0.049 0.000 2.617 11 V HA -0.123 3.997 4.120 -0.000 0.000 0.304 11 V C 0.479 176.567 176.094 -0.010 0.000 1.040 11 V CA 0.575 62.858 62.300 -0.029 0.000 1.149 11 V CB -0.074 31.741 31.823 -0.013 0.000 0.914 11 V HN 0.488 nan 8.190 nan 0.000 0.487 12 N N 0.665 119.358 118.700 -0.012 0.000 2.900 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.240 12 N C 0.157 175.696 175.510 0.049 0.000 0.953 12 N CA 1.797 54.858 53.050 0.018 0.000 0.950 12 N CB -0.792 37.724 38.487 0.048 0.000 1.102 12 N HN 0.928 nan 8.380 nan 0.000 0.593 13 M N 0.493 120.072 119.600 -0.036 0.000 2.216 13 M HA 0.255 4.735 4.480 -0.000 0.000 0.356 13 M C 0.426 176.678 176.300 -0.081 0.000 1.205 13 M CA -0.277 54.928 55.300 -0.157 0.000 1.122 13 M CB 0.716 32.925 32.600 -0.653 0.000 1.571 13 M HN 0.014 nan 8.290 nan 0.000 0.464 14 H N 2.441 121.406 119.070 -0.173 0.000 3.119 14 H HA -0.065 4.491 4.556 -0.000 0.000 0.334 14 H C 0.606 175.853 175.328 -0.134 0.000 1.042 14 H CA 0.691 56.678 56.048 -0.102 0.000 1.354 14 H CB 0.488 30.230 29.762 -0.034 0.000 1.285 14 H HN 0.855 nan 8.280 nan 0.000 0.601 15 T N 1.283 115.830 114.554 -0.011 0.000 2.857 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 15 T C 1.537 176.225 174.700 -0.021 0.000 1.048 15 T CA 1.285 63.362 62.100 -0.039 0.000 1.139 15 T CB -0.116 68.724 68.868 -0.048 0.000 0.874 15 T HN 0.709 nan 8.240 nan 0.000 0.455 16 D N 1.496 121.907 120.400 0.019 0.000 2.183 16 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 16 D C 1.968 178.267 176.300 -0.001 0.000 0.969 16 D CA 0.640 54.649 54.000 0.014 0.000 0.842 16 D CB -0.631 40.190 40.800 0.036 0.000 0.957 16 D HN 0.386 nan 8.370 nan 0.000 0.484 17 I N 0.305 120.875 120.570 0.000 0.000 2.233 17 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 17 I C 2.853 178.904 176.117 -0.110 0.000 1.093 17 I CA 1.021 62.295 61.300 -0.044 0.000 1.380 17 I CB -0.430 37.528 38.000 -0.071 0.000 1.067 17 I HN 0.047 nan 8.210 nan 0.000 0.413 18 Q N 1.011 120.715 119.800 -0.159 0.000 2.096 18 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 18 Q C 1.729 177.661 176.000 -0.114 0.000 0.982 18 Q CA 1.853 57.556 55.803 -0.168 0.000 0.850 18 Q CB 0.031 28.669 28.738 -0.168 0.000 0.901 18 Q HN 0.431 nan 8.270 nan 0.000 0.422 19 D N -0.350 120.004 120.400 -0.077 0.000 2.123 19 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 19 D C 1.821 178.086 176.300 -0.058 0.000 0.992 19 D CA 1.727 55.692 54.000 -0.057 0.000 0.833 19 D CB -0.284 40.496 40.800 -0.033 0.000 0.954 19 D HN 0.292 nan 8.370 nan 0.000 0.455 20 T N 1.406 115.931 114.554 -0.048 0.000 2.652 20 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 20 T C 2.252 176.923 174.700 -0.049 0.000 1.039 20 T CA 0.554 62.634 62.100 -0.032 0.000 1.153 20 T CB -0.415 68.443 68.868 -0.017 0.000 0.863 20 T HN 0.120 nan 8.240 nan 0.000 0.428 21 L N 0.672 121.851 121.223 -0.073 0.000 2.013 21 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 21 L C 2.727 179.496 176.870 -0.168 0.000 1.073 21 L CA 1.653 56.437 54.840 -0.093 0.000 0.753 21 L CB -0.504 41.494 42.059 -0.101 0.000 0.890 21 L HN 0.387 nan 8.230 nan 0.000 0.432 22 E N -0.847 119.213 120.200 -0.234 0.000 2.268 22 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 22 E C 2.188 178.649 176.600 -0.231 0.000 0.995 22 E CA 0.865 56.999 56.400 -0.443 0.000 0.836 22 E CB -0.030 29.473 29.700 -0.329 0.000 0.763 22 E HN 0.512 nan 8.360 nan 0.000 0.491 23 M N 0.187 119.730 119.600 -0.095 0.000 2.254 23 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 23 M C 1.095 177.407 176.300 0.020 0.000 1.066 23 M CA 0.947 56.239 55.300 -0.015 0.000 1.123 23 M CB 0.287 32.887 32.600 0.001 0.000 1.388 23 M HN 0.058 nan 8.290 nan 0.000 0.425 24 L N 1.296 122.520 121.223 0.001 0.000 2.939 24 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 24 L C -0.007 176.868 176.870 0.010 0.000 1.325 24 L CA -0.352 54.509 54.840 0.035 0.000 1.170 24 L CB -1.065 41.005 42.059 0.019 0.000 1.538 24 L HN 0.383 nan 8.230 nan 0.000 0.452 25 N N 1.353 120.065 118.700 0.020 0.000 2.696 25 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 25 N C -0.171 175.403 175.510 0.107 0.000 1.090 25 N CA 1.096 54.202 53.050 0.093 0.000 0.716 25 N CB -0.950 37.602 38.487 0.109 0.000 1.020 25 N HN 0.535 nan 8.380 nan 0.000 0.548 26 I N -0.108 120.418 120.570 -0.073 0.000 2.439 26 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 26 I C 0.125 176.153 176.117 -0.148 0.000 1.021 26 I CA -0.621 60.705 61.300 0.043 0.000 1.091 26 I CB 0.857 38.898 38.000 0.068 0.000 1.242 26 I HN -0.032 nan 8.210 nan 0.000 0.439 27 H N 5.404 124.569 119.070 0.158 0.000 2.893 27 H HA 0.424 4.980 4.556 -0.000 0.000 0.270 27 H C -0.617 174.664 175.328 -0.079 0.000 1.095 27 H CA -0.182 55.913 56.048 0.079 0.000 1.186 27 H CB 0.239 30.090 29.762 0.147 0.000 1.562 27 H HN 0.501 nan 8.280 nan 0.000 0.536 28 H N -0.819 118.108 119.070 -0.238 0.000 2.946 28 H HA 0.343 4.899 4.556 -0.000 0.000 0.365 28 H C -0.580 174.590 175.328 -0.263 0.000 1.197 28 H CA -1.260 54.534 56.048 -0.422 0.000 1.131 28 H CB 2.463 31.663 29.762 -0.936 0.000 1.849 28 H HN -0.145 nan 8.280 nan 0.000 0.555 29 V N 2.407 122.309 119.914 -0.020 0.000 2.637 29 V HA -0.089 4.031 4.120 -0.000 0.000 0.296 29 V C 0.567 176.729 176.094 0.113 0.000 1.046 29 V CA 0.286 62.617 62.300 0.051 0.000 1.066 29 V CB 0.501 32.351 31.823 0.045 0.000 0.968 29 V HN 0.914 nan 8.190 nan 0.000 0.483 30 N N 0.964 119.755 118.700 0.151 0.000 2.984 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.227 30 N C 0.269 175.925 175.510 0.242 0.000 0.903 30 N CA 1.139 54.293 53.050 0.173 0.000 0.995 30 N CB -1.363 37.205 38.487 0.134 0.000 1.065 30 N HN 0.892 nan 8.380 nan 0.000 0.585 31 H N -0.299 118.819 119.070 0.079 0.000 2.707 31 H HA 0.372 4.928 4.556 -0.000 0.000 0.359 31 H C 0.286 175.648 175.328 0.058 0.000 1.113 31 H CA 0.344 56.429 56.048 0.063 0.000 1.422 31 H CB 1.298 31.112 29.762 0.087 0.000 1.443 31 H HN 0.317 nan 8.280 nan 0.000 0.591 32 C N 2.924 122.285 119.300 0.102 0.000 2.634 32 C HA 0.529 4.989 4.460 -0.000 0.000 0.313 32 C C -0.053 174.956 174.990 0.032 0.000 1.198 32 C CA -0.182 58.876 59.018 0.066 0.000 1.605 32 C CB 1.496 29.260 27.740 0.040 0.000 2.196 32 C HN 0.836 nan 8.230 nan 0.000 0.486 33 T N 4.747 119.318 114.554 0.028 0.000 2.912 33 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 33 T C -1.342 173.345 174.700 -0.023 0.000 1.052 33 T CA -0.427 61.670 62.100 -0.004 0.000 0.996 33 T CB 0.887 69.751 68.868 -0.007 0.000 1.070 33 T HN 0.689 nan 8.240 nan 0.000 0.465 34 L N 4.449 125.643 121.223 -0.049 0.000 2.264 34 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 34 L C -0.134 176.654 176.870 -0.136 0.000 1.039 34 L CA -0.953 53.850 54.840 -0.061 0.000 0.829 34 L CB 1.353 43.379 42.059 -0.056 0.000 1.211 34 L HN 0.326 nan 8.230 nan 0.000 0.427 35 V N 6.168 125.977 119.914 -0.176 0.000 2.513 35 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 35 V C -2.216 173.681 176.094 -0.328 0.000 1.035 35 V CA -2.199 59.867 62.300 -0.391 0.000 0.889 35 V CB 2.591 34.098 31.823 -0.527 0.000 0.988 35 V HN 0.452 nan 8.190 nan 0.000 0.440 36 P HA 0.184 nan 4.420 nan 0.000 0.270 36 P C -0.851 176.398 177.300 -0.084 0.000 1.223 36 P CA 0.030 63.043 63.100 -0.146 0.000 0.785 36 P CB 0.362 32.069 31.700 0.011 0.000 0.923 37 E N 0.818 120.977 120.200 -0.068 0.000 2.127 37 E HA 0.136 4.486 4.350 -0.000 0.000 0.262 37 E C -0.102 176.520 176.600 0.036 0.000 1.144 37 E CA -0.111 56.265 56.400 -0.041 0.000 1.144 37 E CB -0.095 29.517 29.700 -0.147 0.000 1.297 37 E HN 0.439 nan 8.360 nan 0.000 0.469 38 T N -0.018 114.610 114.554 0.123 0.000 2.891 38 T HA 0.072 4.422 4.350 -0.000 0.000 0.294 38 T C 0.686 175.424 174.700 0.064 0.000 1.065 38 T CA -0.638 61.517 62.100 0.092 0.000 0.936 38 T CB 0.626 69.557 68.868 0.104 0.000 1.415 38 T HN 0.121 nan 8.240 nan 0.000 0.572 39 D N 0.055 120.471 120.400 0.026 0.000 2.216 39 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 39 D C 2.145 178.447 176.300 0.002 0.000 0.960 39 D CA 0.792 54.800 54.000 0.014 0.000 0.861 39 D CB -0.444 40.356 40.800 -0.001 0.000 0.985 39 D HN 0.476 nan 8.370 nan 0.000 0.493 40 A N -0.224 122.574 122.820 -0.037 0.000 1.872 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 40 A C 2.032 179.590 177.584 -0.044 0.000 1.187 40 A CA 0.908 52.894 52.037 -0.085 0.000 0.614 40 A CB -1.076 17.813 19.000 -0.186 0.000 0.826 40 A HN 0.288 nan 8.150 nan 0.000 0.442 41 Y N -0.600 119.685 120.300 -0.025 0.000 2.293 41 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 41 Y C 2.723 178.595 175.900 -0.047 0.000 1.137 41 Y CA 1.306 59.385 58.100 -0.035 0.000 1.202 41 Y CB -0.018 38.424 38.460 -0.029 0.000 0.990 41 Y HN 0.294 nan 8.280 nan 0.000 0.537 42 R N 0.294 120.871 120.500 0.128 0.000 2.075 42 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 42 R C 2.436 178.746 176.300 0.017 0.000 1.126 42 R CA 1.409 57.544 56.100 0.057 0.000 0.963 42 R CB -0.717 29.616 30.300 0.055 0.000 0.858 42 R HN 0.383 nan 8.270 nan 0.000 0.435 43 G N 0.741 109.552 108.800 0.019 0.000 2.422 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 43 G C 1.478 176.376 174.900 -0.004 0.000 1.146 43 G CA 0.740 45.841 45.100 0.002 0.000 0.769 43 G HN 0.233 nan 8.290 nan 0.000 0.547 44 M N 0.624 120.232 119.600 0.014 0.000 2.099 44 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 44 M C 2.869 179.152 176.300 -0.029 0.000 1.067 44 M CA 1.629 56.938 55.300 0.014 0.000 1.124 44 M CB -0.512 32.130 32.600 0.070 0.000 1.353 44 M HN 0.231 nan 8.290 nan 0.000 0.410 45 V N -1.603 118.260 119.914 -0.086 0.000 2.490 45 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 45 V C 2.385 178.351 176.094 -0.212 0.000 1.061 45 V CA 1.652 63.812 62.300 -0.234 0.000 1.064 45 V CB -1.770 29.749 31.823 -0.506 0.000 0.670 45 V HN 0.378 nan 8.190 nan 0.000 0.461 46 A N 0.531 123.274 122.820 -0.129 0.000 1.902 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 46 A C 2.416 179.989 177.584 -0.019 0.000 1.181 46 A CA 2.240 54.244 52.037 -0.055 0.000 0.623 46 A CB -0.628 18.360 19.000 -0.021 0.000 0.818 46 A HN 0.617 nan 8.150 nan 0.000 0.443 47 K N -0.470 119.923 120.400 -0.012 0.000 2.217 47 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 47 K C 1.243 177.880 176.600 0.061 0.000 1.051 47 K CA 1.166 57.463 56.287 0.017 0.000 0.952 47 K CB -0.032 32.475 32.500 0.013 0.000 0.736 47 K HN 0.277 nan 8.250 nan 0.000 0.453 48 V N 1.709 121.650 119.914 0.045 0.000 3.506 48 V HA -0.130 3.990 4.120 -0.000 0.000 0.263 48 V C 1.851 178.021 176.094 0.127 0.000 1.203 48 V CA 0.491 62.862 62.300 0.118 0.000 1.133 48 V CB -0.422 31.427 31.823 0.043 0.000 0.802 48 V HN 0.453 nan 8.190 nan 0.000 0.459 49 N N 2.001 120.730 118.700 0.049 0.000 2.204 49 N HA -0.321 4.419 4.740 -0.000 0.000 0.192 49 N C 1.332 176.839 175.510 -0.004 0.000 0.938 49 N CA 2.699 55.790 53.050 0.068 0.000 0.904 49 N CB -0.237 38.273 38.487 0.039 0.000 1.069 49 N HN 0.512 nan 8.380 nan 0.000 0.711 50 D N -1.219 119.075 120.400 -0.177 0.000 2.350 50 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 50 D C 0.983 176.939 176.300 -0.573 0.000 0.968 50 D CA 0.658 54.398 54.000 -0.434 0.000 0.894 50 D CB -0.177 40.229 40.800 -0.657 0.000 0.909 50 D HN 0.457 nan 8.370 nan 0.000 0.520 51 F N -0.105 119.837 119.950 -0.012 0.000 2.706 51 F HA 0.169 4.696 4.527 -0.000 0.000 0.308 51 F C 0.795 176.605 175.800 0.015 0.000 1.095 51 F CA -0.304 57.691 58.000 -0.008 0.000 1.244 51 F CB 0.656 39.648 39.000 -0.013 0.000 1.063 51 F HN -0.277 nan 8.300 nan 0.000 0.582 52 V N -0.037 119.980 119.914 0.172 0.000 3.234 52 V HA 0.884 5.004 4.120 -0.000 0.000 0.317 52 V C -1.042 175.146 176.094 0.157 0.000 1.147 52 V CA -0.900 61.499 62.300 0.166 0.000 1.037 52 V CB 1.966 33.888 31.823 0.165 0.000 1.148 52 V HN -0.061 nan 8.190 nan 0.000 0.455 53 A N 2.835 125.776 122.820 0.202 0.000 2.411 53 A HA 0.829 5.149 4.320 -0.000 0.000 0.285 53 A C -1.074 176.689 177.584 0.297 0.000 1.129 53 A CA -0.390 51.771 52.037 0.207 0.000 0.736 53 A CB 0.781 19.927 19.000 0.243 0.000 1.186 53 A HN 1.290 nan 8.150 nan 0.000 0.445 54 F N 0.938 120.908 119.950 0.032 0.000 2.675 54 F HA 0.994 5.521 4.527 0.000 0.000 0.324 54 F C 0.233 176.009 175.800 -0.040 0.000 1.106 54 F CA -0.382 57.612 58.000 -0.010 0.000 0.970 54 F CB 1.306 40.231 39.000 -0.124 0.000 1.385 54 F HN 1.233 nan 8.300 nan 0.000 0.489 55 G N 0.212 109.037 108.800 0.043 0.000 2.315 55 G HA2 0.323 4.283 3.960 -0.000 0.000 0.294 55 G HA3 0.323 4.283 3.960 -0.000 0.000 0.294 55 G C -2.359 172.681 174.900 0.234 0.000 1.300 55 G CA -0.940 44.114 45.100 -0.075 0.000 0.843 55 G HN 0.997 nan 8.290 nan 0.000 0.527 56 E N 1.404 121.793 120.200 0.315 0.000 2.081 56 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 56 E C -2.122 174.555 176.600 0.128 0.000 0.950 56 E CA -2.049 54.527 56.400 0.293 0.000 0.776 56 E CB 1.825 31.663 29.700 0.230 0.000 1.094 56 E HN 0.284 nan 8.360 nan 0.000 0.402 57 P HA -0.001 nan 4.420 nan 0.000 0.274 57 P C -0.597 176.723 177.300 0.034 0.000 1.246 57 P CA -0.391 62.738 63.100 0.047 0.000 0.795 57 P CB 0.999 32.721 31.700 0.036 0.000 1.006 58 S N 0.053 115.767 115.700 0.024 0.000 2.565 58 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 58 S C 1.395 176.010 174.600 0.025 0.000 1.309 58 S CA -0.320 57.895 58.200 0.024 0.000 1.043 58 S CB 1.177 64.389 63.200 0.020 0.000 0.939 58 S HN 0.488 nan 8.310 nan 0.000 0.504 59 Q N 1.961 121.782 119.800 0.035 0.000 2.156 59 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 59 Q C 1.420 177.442 176.000 0.038 0.000 0.995 59 Q CA 2.661 58.492 55.803 0.047 0.000 0.877 59 Q CB -0.599 28.189 28.738 0.083 0.000 0.920 59 Q HN 0.912 nan 8.270 nan 0.000 0.416 60 E N -0.552 119.667 120.200 0.032 0.000 2.023 60 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 60 E C 2.126 178.734 176.600 0.014 0.000 1.003 60 E CA 1.997 58.410 56.400 0.022 0.000 0.809 60 E CB -0.626 29.084 29.700 0.018 0.000 0.755 60 E HN 0.394 nan 8.360 nan 0.000 0.449 61 T N 1.273 115.833 114.554 0.010 0.000 2.684 61 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 61 T C 1.781 176.481 174.700 0.000 0.000 1.036 61 T CA 1.178 63.280 62.100 0.003 0.000 1.148 61 T CB -0.404 68.465 68.868 0.001 0.000 0.863 61 T HN 0.031 nan 8.240 nan 0.000 0.436 62 L N 1.383 122.608 121.223 0.003 0.000 2.129 62 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 62 L C 2.174 179.038 176.870 -0.009 0.000 1.087 62 L CA 1.748 56.585 54.840 -0.005 0.000 0.757 62 L CB -0.582 41.473 42.059 -0.007 0.000 0.896 62 L HN 0.319 nan 8.230 nan 0.000 0.434 63 E N -1.422 118.779 120.200 0.001 0.000 2.046 63 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 63 E C 1.943 178.540 176.600 -0.005 0.000 0.982 63 E CA 1.648 58.050 56.400 0.003 0.000 0.800 63 E CB -0.232 29.478 29.700 0.016 0.000 0.756 63 E HN 0.526 nan 8.360 nan 0.000 0.449 64 T N 1.089 115.640 114.554 -0.005 0.000 2.708 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 64 T C 2.145 176.832 174.700 -0.021 0.000 1.037 64 T CA 1.101 63.194 62.100 -0.012 0.000 1.146 64 T CB -0.297 68.564 68.868 -0.011 0.000 0.865 64 T HN -0.043 nan 8.240 nan 0.000 0.435 65 V N 1.561 121.463 119.914 -0.021 0.000 2.261 65 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 65 V C 2.563 178.632 176.094 -0.042 0.000 1.047 65 V CA 1.508 63.791 62.300 -0.029 0.000 1.015 65 V CB -0.735 31.075 31.823 -0.022 0.000 0.642 65 V HN 0.432 nan 8.190 nan 0.000 0.446 66 L N -0.198 121.000 121.223 -0.042 0.000 2.081 66 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 66 L C 2.668 179.500 176.870 -0.063 0.000 1.080 66 L CA 1.654 56.460 54.840 -0.057 0.000 0.754 66 L CB -0.786 41.245 42.059 -0.046 0.000 0.893 66 L HN 0.425 nan 8.230 nan 0.000 0.433 67 A N -0.746 122.049 122.820 -0.042 0.000 1.835 67 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 67 A C 2.420 179.971 177.584 -0.055 0.000 1.199 67 A CA 2.533 54.547 52.037 -0.038 0.000 0.615 67 A CB -1.043 17.945 19.000 -0.019 0.000 0.838 67 A HN 0.388 nan 8.150 nan 0.000 0.444 68 T N -1.402 113.122 114.554 -0.051 0.000 2.668 68 T HA -0.097 4.253 4.350 -0.000 0.000 0.262 68 T C 1.685 176.343 174.700 -0.069 0.000 1.045 68 T CA 1.356 63.423 62.100 -0.055 0.000 1.152 68 T CB -0.207 68.632 68.868 -0.049 0.000 0.864 68 T HN 0.294 nan 8.240 nan 0.000 0.419 69 R N 1.240 121.698 120.500 -0.070 0.000 2.356 69 R HA 0.503 4.843 4.340 -0.000 0.000 0.234 69 R C 0.353 176.583 176.300 -0.117 0.000 0.929 69 R CA -0.088 55.962 56.100 -0.083 0.000 1.084 69 R CB -0.779 29.482 30.300 -0.065 0.000 1.105 69 R HN 0.459 nan 8.270 nan 0.000 0.515 70 A N 0.935 123.675 122.820 -0.134 0.000 2.303 70 A HA 0.542 4.862 4.320 -0.000 0.000 0.317 70 A C -0.278 177.161 177.584 -0.241 0.000 1.149 70 A CA -0.352 51.579 52.037 -0.177 0.000 0.822 70 A CB 1.111 20.006 19.000 -0.175 0.000 1.131 70 A HN 0.161 nan 8.150 nan 0.000 0.493 71 E N 1.642 121.682 120.200 -0.267 0.000 2.392 71 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 71 E C -2.491 173.881 176.600 -0.381 0.000 0.924 71 E CA -1.810 54.404 56.400 -0.310 0.000 0.784 71 E CB 1.812 31.387 29.700 -0.207 0.000 1.292 71 E HN 0.410 nan 8.360 nan 0.000 0.447 72 P HA -0.014 nan 4.420 nan 0.000 0.339 72 P C 0.346 177.565 177.300 -0.135 0.000 1.413 72 P CA -0.255 62.639 63.100 -0.342 0.000 0.833 72 P CB 0.405 32.008 31.700 -0.161 0.000 2.004 73 L N -1.962 119.242 121.223 -0.031 0.000 2.537 73 L HA 0.288 4.628 4.340 -0.000 0.000 0.224 73 L C 0.043 176.906 176.870 -0.011 0.000 1.065 73 L CA 1.298 56.133 54.840 -0.009 0.000 0.860 73 L CB -0.096 41.981 42.059 0.031 0.000 1.086 73 L HN 0.176 nan 8.230 nan 0.000 0.482 74 E N -1.077 119.121 120.200 -0.003 0.000 2.307 74 E HA 0.571 4.921 4.350 -0.000 0.000 0.280 74 E C -0.770 175.832 176.600 0.002 0.000 0.900 74 E CA -0.110 56.290 56.400 -0.001 0.000 0.790 74 E CB 1.555 31.264 29.700 0.016 0.000 1.261 74 E HN 0.095 nan 8.360 nan 0.000 0.405 75 G N 2.367 111.158 108.800 -0.015 0.000 2.375 75 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.663 75 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.663 75 G C -0.596 174.280 174.900 -0.039 0.000 1.391 75 G CA -0.889 44.206 45.100 -0.009 0.000 0.949 75 G HN 0.512 nan 8.290 nan 0.000 0.646 76 D N 0.289 120.674 120.400 -0.025 0.000 2.355 76 D HA 0.402 5.042 4.640 -0.000 0.000 0.218 76 D C 1.850 178.118 176.300 -0.054 0.000 1.004 76 D CA 1.005 54.981 54.000 -0.041 0.000 0.880 76 D CB 0.272 41.060 40.800 -0.020 0.000 0.911 76 D HN 0.975 nan 8.370 nan 0.000 0.528 77 A N 1.117 123.914 122.820 -0.039 0.000 2.591 77 A HA -0.019 4.301 4.320 -0.000 0.000 0.244 77 A C -0.148 177.337 177.584 -0.165 0.000 1.031 77 A CA 0.129 52.146 52.037 -0.033 0.000 0.767 77 A CB 0.019 19.071 19.000 0.087 0.000 0.942 77 A HN 0.022 nan 8.150 nan 0.000 0.514 78 D N 1.244 121.589 120.400 -0.091 0.000 2.390 78 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 78 D C -0.154 176.015 176.300 -0.217 0.000 1.144 78 D CA 0.236 54.162 54.000 -0.122 0.000 0.880 78 D CB 0.950 41.733 40.800 -0.028 0.000 1.182 78 D HN 0.218 nan 8.370 nan 0.000 0.451 79 V N 3.610 123.340 119.914 -0.306 0.000 2.364 79 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 79 V C -0.081 175.984 176.094 -0.049 0.000 1.036 79 V CA -0.357 61.735 62.300 -0.346 0.000 0.880 79 V CB 0.801 32.327 31.823 -0.495 0.000 0.991 79 V HN 0.655 nan 8.190 nan 0.000 0.460 80 D N 1.807 122.288 120.400 0.134 0.000 2.664 80 D HA 0.253 4.893 4.640 -0.000 0.000 0.292 80 D C 0.439 176.860 176.300 0.202 0.000 1.214 80 D CA -0.736 53.344 54.000 0.133 0.000 0.932 80 D CB 0.756 41.616 40.800 0.101 0.000 1.420 80 D HN 0.177 nan 8.370 nan 0.000 0.471 81 D N 0.104 120.587 120.400 0.139 0.000 2.133 81 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 81 D C 1.390 177.775 176.300 0.143 0.000 1.001 81 D CA 1.634 55.713 54.000 0.132 0.000 0.844 81 D CB 0.173 41.026 40.800 0.087 0.000 0.944 81 D HN 0.576 nan 8.370 nan 0.000 0.447 82 E N -0.176 120.105 120.200 0.136 0.000 2.031 82 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 82 E C 2.065 178.749 176.600 0.142 0.000 0.994 82 E CA 0.803 57.268 56.400 0.108 0.000 0.800 82 E CB -0.295 29.463 29.700 0.098 0.000 0.752 82 E HN 0.365 nan 8.360 nan 0.000 0.447 83 W N 1.581 122.933 121.300 0.087 0.000 2.333 83 W HA -0.275 4.385 4.660 0.000 0.000 0.316 83 W C 2.221 178.860 176.519 0.201 0.000 1.215 83 W CA 1.767 59.205 57.345 0.156 0.000 1.278 83 W CB -0.384 29.137 29.460 0.102 0.000 1.154 83 W HN -0.176 nan 8.180 nan 0.000 0.486 84 V N 1.347 121.578 119.914 0.530 0.000 2.250 84 V HA -0.400 3.720 4.120 -0.000 0.000 0.250 84 V C 2.458 178.663 176.094 0.185 0.000 1.060 84 V CA 2.426 64.979 62.300 0.422 0.000 1.030 84 V CB -2.037 29.974 31.823 0.312 0.000 0.643 84 V HN 0.394 nan 8.190 nan 0.000 0.445 85 A N -0.239 122.643 122.820 0.103 0.000 1.842 85 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 85 A C 2.148 179.674 177.584 -0.098 0.000 1.206 85 A CA 2.146 54.194 52.037 0.018 0.000 0.630 85 A CB -0.823 18.181 19.000 0.007 0.000 0.839 85 A HN 0.612 nan 8.150 nan 0.000 0.447 86 E N -1.515 118.554 120.200 -0.218 0.000 2.284 86 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 86 E C 1.630 177.850 176.600 -0.632 0.000 1.008 86 E CA 1.459 57.597 56.400 -0.436 0.000 0.829 86 E CB -0.166 29.176 29.700 -0.598 0.000 0.744 86 E HN 0.801 nan 8.360 nan 0.000 0.491 87 H N -1.229 117.631 119.070 -0.350 0.000 2.274 87 H HA 0.124 4.680 4.556 -0.000 0.000 0.271 87 H C 0.820 176.080 175.328 -0.113 0.000 0.945 87 H CA 0.498 56.352 56.048 -0.324 0.000 1.200 87 H CB 0.096 29.448 29.762 -0.683 0.000 1.456 87 H HN -0.021 nan 8.280 nan 0.000 0.536 88 T N 2.140 116.772 114.554 0.131 0.000 2.855 88 T HA -0.016 4.334 4.350 -0.000 0.000 0.314 88 T C 0.365 175.165 174.700 0.166 0.000 1.077 88 T CA 0.030 62.275 62.100 0.243 0.000 1.095 88 T CB 0.555 69.655 68.868 0.386 0.000 0.987 88 T HN 0.162 nan 8.240 nan 0.000 0.546 89 D N 0.259 120.758 120.400 0.166 0.000 2.346 89 D HA 0.160 4.800 4.640 -0.000 0.000 0.248 89 D C -0.428 175.544 176.300 -0.546 0.000 1.173 89 D CA 0.615 54.526 54.000 -0.148 0.000 0.878 89 D CB -0.245 40.445 40.800 -0.183 0.000 0.919 89 D HN 0.449 nan 8.370 nan 0.000 0.513 90 Y N -0.751 119.583 120.300 0.057 0.000 2.675 90 Y HA 0.325 4.875 4.550 0.000 0.000 0.328 90 Y C 0.906 176.833 175.900 0.045 0.000 1.092 90 Y CA -1.164 56.973 58.100 0.062 0.000 1.190 90 Y CB 1.017 39.529 38.460 0.088 0.000 1.350 90 Y HN -0.282 nan 8.280 nan 0.000 0.525 91 D N -0.875 119.626 120.400 0.169 0.000 2.388 91 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 91 D C -0.496 175.873 176.300 0.115 0.000 1.035 91 D CA 0.742 54.799 54.000 0.096 0.000 0.875 91 D CB 0.548 41.382 40.800 0.056 0.000 0.984 91 D HN 0.583 nan 8.370 nan 0.000 0.508 92 D N -1.346 119.152 120.400 0.163 0.000 2.769 92 D HA 0.019 4.659 4.640 -0.000 0.000 0.309 92 D C 0.766 177.151 176.300 0.143 0.000 1.315 92 D CA -0.596 53.485 54.000 0.136 0.000 0.780 92 D CB 0.454 41.310 40.800 0.093 0.000 1.312 92 D HN -0.144 nan 8.370 nan 0.000 0.437 93 I N 0.601 121.236 120.570 0.109 0.000 2.069 93 I HA -0.317 3.853 4.170 -0.000 0.000 0.237 93 I C 2.506 178.658 176.117 0.058 0.000 1.053 93 I CA 1.965 63.311 61.300 0.077 0.000 1.311 93 I CB -0.522 37.511 38.000 0.055 0.000 1.030 93 I HN 0.375 nan 8.210 nan 0.000 0.398 94 S N 0.719 116.459 115.700 0.066 0.000 2.400 94 S HA -0.230 4.240 4.470 -0.000 0.000 0.234 94 S C 2.039 176.707 174.600 0.115 0.000 1.049 94 S CA 1.502 59.748 58.200 0.076 0.000 1.039 94 S CB -0.956 62.285 63.200 0.068 0.000 0.856 94 S HN 0.715 nan 8.310 nan 0.000 0.465 95 G N 1.288 110.175 108.800 0.145 0.000 2.418 95 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 95 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 95 G C 1.353 176.281 174.900 0.047 0.000 1.158 95 G CA 0.921 46.180 45.100 0.265 0.000 0.771 95 G HN 0.418 nan 8.290 nan 0.000 0.545 96 L N 1.354 122.432 121.223 -0.241 0.000 2.027 96 L HA 0.220 4.560 4.340 -0.000 0.000 0.206 96 L C 3.138 179.844 176.870 -0.272 0.000 1.074 96 L CA 2.046 56.524 54.840 -0.603 0.000 0.745 96 L CB -0.960 40.908 42.059 -0.318 0.000 0.898 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 A N -0.743 122.021 122.820 -0.094 0.000 1.892 97 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 97 A C 2.331 179.914 177.584 -0.003 0.000 1.188 97 A CA 2.256 54.273 52.037 -0.033 0.000 0.631 97 A CB -1.362 17.649 19.000 0.019 0.000 0.822 97 A HN 0.568 nan 8.150 nan 0.000 0.447 98 F N 0.804 120.724 119.950 -0.050 0.000 2.186 98 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 98 F C 2.416 178.205 175.800 -0.017 0.000 1.090 98 F CA 1.135 59.127 58.000 -0.013 0.000 1.307 98 F CB -0.334 38.682 39.000 0.027 0.000 1.019 98 F HN 0.244 nan 8.300 nan 0.000 0.489 99 A N 0.818 123.591 122.820 -0.078 0.000 1.898 99 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 99 A C 2.271 179.738 177.584 -0.196 0.000 1.181 99 A CA 1.631 53.592 52.037 -0.127 0.000 0.620 99 A CB -1.110 17.833 19.000 -0.096 0.000 0.819 99 A HN 0.482 nan 8.150 nan 0.000 0.442 100 L N -0.622 120.485 121.223 -0.193 0.000 2.017 100 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 100 L C 2.545 179.318 176.870 -0.162 0.000 1.073 100 L CA 1.143 55.894 54.840 -0.149 0.000 0.745 100 L CB -0.651 41.332 42.059 -0.125 0.000 0.894 100 L HN 0.355 nan 8.230 nan 0.000 0.432 101 L N -0.258 120.845 121.223 -0.200 0.000 2.083 101 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 101 L C 2.820 179.531 176.870 -0.266 0.000 1.083 101 L CA 1.484 56.200 54.840 -0.207 0.000 0.752 101 L CB -0.571 41.371 42.059 -0.196 0.000 0.899 101 L HN 0.397 nan 8.230 nan 0.000 0.433 102 S N -0.914 114.546 115.700 -0.401 0.000 2.481 102 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 102 S C 0.667 175.159 174.600 -0.181 0.000 0.996 102 S CA 0.299 58.279 58.200 -0.368 0.000 0.942 102 S CB -0.218 62.657 63.200 -0.541 0.000 0.768 102 S HN 0.510 nan 8.310 nan 0.000 0.520 103 E N -0.168 119.943 120.200 -0.147 0.000 2.264 103 E HA -0.187 4.163 4.350 -0.000 0.000 0.223 103 E C 0.185 176.765 176.600 -0.033 0.000 1.220 103 E CA 0.653 57.006 56.400 -0.078 0.000 0.692 103 E CB -1.365 28.295 29.700 -0.067 0.000 1.203 103 E HN 0.598 nan 8.360 nan 0.000 0.384 104 E N -0.554 119.637 120.200 -0.016 0.000 2.332 104 E HA 0.144 4.494 4.350 -0.000 0.000 0.202 104 E C 0.494 177.133 176.600 0.064 0.000 0.877 104 E CA 1.144 57.566 56.400 0.037 0.000 0.979 104 E CB 0.960 30.704 29.700 0.073 0.000 0.969 104 E HN 0.188 nan 8.360 nan 0.000 0.495 105 T N -1.273 113.316 114.554 0.059 0.000 2.858 105 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 105 T C -0.982 173.734 174.700 0.027 0.000 1.052 105 T CA -0.229 61.916 62.100 0.074 0.000 1.009 105 T CB 1.259 70.213 68.868 0.143 0.000 1.241 105 T HN 0.161 nan 8.240 nan 0.000 0.542 106 T N 0.152 114.729 114.554 0.038 0.000 2.906 106 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 106 T C 1.389 176.100 174.700 0.019 0.000 1.075 106 T CA -0.877 61.233 62.100 0.017 0.000 1.005 106 T CB 0.998 69.887 68.868 0.036 0.000 1.136 106 T HN 0.433 nan 8.240 nan 0.000 0.498 107 L N 0.339 121.561 121.223 -0.002 0.000 2.187 107 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 107 L C 3.119 180.006 176.870 0.028 0.000 1.100 107 L CA 1.242 56.083 54.840 0.000 0.000 0.765 107 L CB -0.449 41.595 42.059 -0.026 0.000 0.904 107 L HN 0.703 nan 8.230 nan 0.000 0.437 108 R N -0.094 120.427 120.500 0.036 0.000 2.062 108 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 108 R C 2.193 178.533 176.300 0.068 0.000 1.136 108 R CA 1.357 57.487 56.100 0.049 0.000 0.948 108 R CB -0.267 30.063 30.300 0.050 0.000 0.845 108 R HN 0.401 nan 8.270 nan 0.000 0.430 109 E N 0.505 120.748 120.200 0.071 0.000 2.086 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 109 E C 1.575 178.242 176.600 0.113 0.000 1.012 109 E CA 1.147 57.599 56.400 0.086 0.000 0.812 109 E CB 0.022 29.776 29.700 0.090 0.000 0.743 109 E HN 0.251 nan 8.360 nan 0.000 0.453 110 Q N -0.630 119.247 119.800 0.129 0.000 2.387 110 Q HA 0.049 4.389 4.340 -0.000 0.000 0.211 110 Q C 1.026 177.155 176.000 0.216 0.000 0.952 110 Q CA 0.769 56.682 55.803 0.183 0.000 0.957 110 Q CB 0.557 29.412 28.738 0.194 0.000 1.002 110 Q HN 0.490 nan 8.270 nan 0.000 0.502 111 G N 0.456 109.354 108.800 0.163 0.000 2.168 111 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 111 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 111 G C 0.096 175.088 174.900 0.153 0.000 0.977 111 G CA 0.234 45.439 45.100 0.175 0.000 0.659 111 G HN 0.353 nan 8.290 nan 0.000 0.533 112 L N 0.592 121.868 121.223 0.087 0.000 2.375 112 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 112 L C 1.106 177.955 176.870 -0.035 0.000 1.058 112 L CA -0.487 54.332 54.840 -0.036 0.000 0.803 112 L CB 1.721 43.740 42.059 -0.068 0.000 1.212 112 L HN 0.194 nan 8.230 nan 0.000 0.451 113 S N 1.389 117.043 115.700 -0.076 0.000 2.528 113 S HA 0.229 4.699 4.470 -0.000 0.000 0.277 113 S C -1.683 172.891 174.600 -0.044 0.000 1.297 113 S CA -1.198 56.971 58.200 -0.051 0.000 1.052 113 S CB 1.011 64.167 63.200 -0.074 0.000 0.917 113 S HN 0.358 nan 8.310 nan 0.000 0.492 114 P HA -0.015 nan 4.420 nan 0.000 0.224 114 P C -0.129 177.164 177.300 -0.010 0.000 1.142 114 P CA 1.014 64.114 63.100 -0.001 0.000 0.778 114 P CB 0.024 31.743 31.700 0.033 0.000 0.764 115 T N 0.388 114.924 114.554 -0.029 0.000 2.797 115 T HA 0.426 4.776 4.350 -0.000 0.000 0.279 115 T C -0.120 174.501 174.700 -0.132 0.000 0.991 115 T CA -0.452 61.612 62.100 -0.060 0.000 0.979 115 T CB 0.792 69.635 68.868 -0.041 0.000 0.943 115 T HN -0.170 nan 8.240 nan 0.000 0.444 116 L N 4.261 125.407 121.223 -0.127 0.000 2.321 116 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 116 L C 0.722 177.473 176.870 -0.197 0.000 1.050 116 L CA -0.621 54.137 54.840 -0.136 0.000 0.893 116 L CB 0.436 42.449 42.059 -0.077 0.000 1.272 116 L HN 0.453 nan 8.230 nan 0.000 0.435 117 R N 4.213 124.522 120.500 -0.319 0.000 2.824 117 R HA 0.209 4.549 4.340 -0.000 0.000 0.240 117 R C -0.298 175.914 176.300 -0.146 0.000 1.548 117 R CA -0.116 55.718 56.100 -0.443 0.000 1.119 117 R CB -0.468 29.547 30.300 -0.474 0.000 1.189 117 R HN 0.531 nan 8.270 nan 0.000 0.596 118 L N 1.352 122.546 121.223 -0.048 0.000 2.467 118 L HA 0.109 4.449 4.340 -0.000 0.000 0.270 118 L C 0.902 177.827 176.870 0.092 0.000 1.205 118 L CA -0.221 54.638 54.840 0.033 0.000 0.828 118 L CB 0.060 42.149 42.059 0.050 0.000 1.101 118 L HN 0.485 nan 8.230 nan 0.000 0.479 119 H N 2.181 121.249 119.070 -0.002 0.000 2.505 119 H HA 0.268 4.824 4.556 -0.000 0.000 0.351 119 H C -2.355 172.977 175.328 0.007 0.000 1.151 119 H CA -1.704 54.346 56.048 0.003 0.000 1.339 119 H CB 1.439 31.194 29.762 -0.010 0.000 1.483 119 H HN 0.288 nan 8.280 nan 0.000 0.558 120 P HA -0.046 nan 4.420 nan 0.000 0.260 120 P C -2.515 174.828 177.300 0.073 0.000 1.172 120 P CA -0.570 62.439 63.100 -0.152 0.000 0.760 120 P CB 0.008 31.516 31.700 -0.319 0.000 0.773 121 P HA -0.060 nan 4.420 nan 0.000 0.260 121 P C -0.370 176.948 177.300 0.030 0.000 1.185 121 P CA 0.605 63.727 63.100 0.036 0.000 0.763 121 P CB 0.510 32.209 31.700 -0.002 0.000 0.776 122 R N 2.657 123.191 120.500 0.056 0.000 2.442 122 R HA 0.374 4.714 4.340 -0.000 0.000 0.291 122 R C 1.590 177.897 176.300 0.010 0.000 1.069 122 R CA 0.631 56.752 56.100 0.036 0.000 1.022 122 R CB -0.132 30.178 30.300 0.017 0.000 0.976 122 R HN 0.804 nan 8.270 nan 0.000 0.443 123 G N 1.320 110.122 108.800 0.004 0.000 2.217 123 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 123 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 123 G C 0.479 175.376 174.900 -0.005 0.000 0.990 123 G CA -0.171 44.929 45.100 0.001 0.000 0.627 123 G HN 1.234 nan 8.290 nan 0.000 0.522 124 G N -0.334 108.449 108.800 -0.028 0.000 2.722 124 G HA2 0.257 4.217 3.960 -0.000 0.000 0.686 124 G HA3 0.257 4.217 3.960 -0.000 0.000 0.686 124 G C 0.048 174.948 174.900 0.000 0.000 1.282 124 G CA 0.471 45.529 45.100 -0.071 0.000 0.817 124 G HN 2.002 nan 8.290 nan 0.000 0.605 125 H N 0.088 119.168 119.070 0.017 0.000 2.309 125 H HA 0.528 5.084 4.556 -0.000 0.000 0.341 125 H C 0.227 175.566 175.328 0.018 0.000 1.677 125 H CA 0.140 56.196 56.048 0.014 0.000 1.440 125 H CB 0.927 30.703 29.762 0.023 0.000 1.693 125 H HN 0.323 nan 8.280 nan 0.000 0.608 126 D N -1.103 119.409 120.400 0.186 0.000 2.358 126 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 126 D C 0.065 176.391 176.300 0.043 0.000 1.123 126 D CA 0.879 54.935 54.000 0.094 0.000 0.833 126 D CB 0.257 41.091 40.800 0.057 0.000 0.946 126 D HN 0.870 nan 8.370 nan 0.000 0.505 127 G N 0.128 108.907 108.800 -0.034 0.000 3.225 127 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 127 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 127 G C 0.479 175.244 174.900 -0.225 0.000 1.105 127 G CA -0.396 44.646 45.100 -0.096 0.000 0.831 127 G HN 0.358 nan 8.290 nan 0.000 0.578 128 V N -0.740 119.028 119.914 -0.243 0.000 3.636 128 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 128 V C 1.646 177.638 176.094 -0.170 0.000 1.263 128 V CA 1.520 63.700 62.300 -0.199 0.000 1.182 128 V CB -0.227 31.522 31.823 -0.124 0.000 0.955 128 V HN 0.644 nan 8.190 nan 0.000 0.443 129 K N -0.656 119.621 120.400 -0.205 0.000 2.355 129 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 129 K C -0.168 176.072 176.600 -0.601 0.000 1.039 129 K CA -0.025 56.041 56.287 -0.368 0.000 1.075 129 K CB 0.383 32.639 32.500 -0.406 0.000 0.870 129 K HN 0.556 nan 8.250 nan 0.000 0.540 130 H N -0.126 118.894 119.070 -0.083 0.000 2.930 130 H HA 0.251 4.807 4.556 -0.000 0.000 0.371 130 H C -2.587 172.684 175.328 -0.095 0.000 1.169 130 H CA -2.136 53.864 56.048 -0.080 0.000 1.157 130 H CB 2.005 31.733 29.762 -0.057 0.000 1.789 130 H HN -0.127 nan 8.280 nan 0.000 0.547 131 P HA 0.011 nan 4.420 nan 0.000 0.288 131 P C 0.841 178.112 177.300 -0.049 0.000 1.291 131 P CA -0.285 62.782 63.100 -0.054 0.000 0.766 131 P CB 1.349 33.012 31.700 -0.062 0.000 1.242 132 V N 0.093 119.941 119.914 -0.110 0.000 2.346 132 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 132 V C 2.587 178.652 176.094 -0.048 0.000 1.037 132 V CA 1.854 64.113 62.300 -0.067 0.000 1.029 132 V CB -1.381 30.377 31.823 -0.108 0.000 0.663 132 V HN 0.503 nan 8.190 nan 0.000 0.454 133 K N 0.155 120.515 120.400 -0.066 0.000 2.160 133 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 133 K C 1.922 178.489 176.600 -0.054 0.000 1.047 133 K CA 1.665 57.920 56.287 -0.054 0.000 0.930 133 K CB -0.123 32.344 32.500 -0.055 0.000 0.720 133 K HN 0.490 nan 8.250 nan 0.000 0.450 134 E N -0.317 119.848 120.200 -0.058 0.000 2.445 134 E HA 0.008 4.358 4.350 -0.000 0.000 0.189 134 E C 0.116 176.646 176.600 -0.117 0.000 1.069 134 E CA 0.087 56.428 56.400 -0.099 0.000 0.871 134 E CB 0.228 29.869 29.700 -0.099 0.000 0.991 134 E HN 0.431 nan 8.360 nan 0.000 0.481 135 G N -0.035 108.731 108.800 -0.057 0.000 2.149 135 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.235 135 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.235 135 G C 0.293 175.199 174.900 0.010 0.000 1.018 135 G CA -0.036 45.043 45.100 -0.035 0.000 0.728 135 G HN 0.506 nan 8.290 nan 0.000 0.508 136 G N -1.698 107.122 108.800 0.034 0.000 3.039 136 G HA2 0.593 4.553 3.960 -0.000 0.000 0.159 136 G HA3 0.593 4.553 3.960 -0.000 0.000 0.159 136 G C 0.380 175.305 174.900 0.041 0.000 1.284 136 G CA 0.713 45.846 45.100 0.055 0.000 0.996 136 G HN 0.547 nan 8.290 nan 0.000 0.592 137 Q N -1.457 118.347 119.800 0.007 0.000 2.113 137 Q HA 0.367 4.707 4.340 -0.000 0.000 0.225 137 Q C -0.032 175.983 176.000 0.025 0.000 0.786 137 Q CA -0.064 55.782 55.803 0.073 0.000 0.989 137 Q CB 0.207 28.910 28.738 -0.058 0.000 1.174 137 Q HN 0.395 nan 8.270 nan 0.000 0.470 138 L N 0.087 121.258 121.223 -0.087 0.000 2.357 138 L HA 0.773 5.113 4.340 -0.000 0.000 0.273 138 L C 0.851 177.568 176.870 -0.254 0.000 1.080 138 L CA -0.052 54.707 54.840 -0.135 0.000 0.803 138 L CB 1.115 43.092 42.059 -0.135 0.000 1.174 138 L HN 0.273 nan 8.230 nan 0.000 0.443 139 G N 1.468 110.131 108.800 -0.229 0.000 2.760 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 139 G C -0.473 173.832 174.900 -0.992 0.000 1.359 139 G CA -0.457 44.444 45.100 -0.333 0.000 0.861 139 G HN 0.765 nan 8.290 nan 0.000 0.541 140 K N -0.259 119.334 120.400 -1.344 0.000 2.457 140 K HA 0.302 4.622 4.320 -0.000 0.000 0.269 140 K C 0.179 176.140 176.600 -1.064 0.000 0.969 140 K CA 0.824 56.074 56.287 -1.729 0.000 0.921 140 K CB -0.009 31.942 32.500 -0.915 0.000 0.940 140 K HN 0.698 nan 8.250 nan 0.000 0.517 141 H N -0.386 118.351 119.070 -0.556 0.000 3.012 141 H HA 0.128 4.684 4.556 -0.000 0.000 0.367 141 H C -1.438 173.789 175.328 -0.169 0.000 1.211 141 H CA -0.939 54.938 56.048 -0.284 0.000 1.139 141 H CB 1.636 31.264 29.762 -0.224 0.000 1.838 141 H HN 0.616 nan 8.280 nan 0.000 0.550 142 D N 0.238 120.669 120.400 0.053 0.000 2.390 142 D HA 0.033 4.673 4.640 -0.000 0.000 0.249 142 D C 0.762 177.074 176.300 0.020 0.000 1.144 142 D CA 0.367 54.378 54.000 0.019 0.000 0.880 142 D CB 1.190 41.996 40.800 0.010 0.000 1.182 142 D HN 0.512 nan 8.370 nan 0.000 0.451 143 T N 2.512 117.081 114.554 0.026 0.000 2.684 143 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 143 T C 1.540 176.242 174.700 0.005 0.000 1.032 143 T CA 1.707 63.823 62.100 0.027 0.000 1.155 143 T CB -0.163 68.726 68.868 0.034 0.000 0.857 143 T HN 0.605 nan 8.240 nan 0.000 0.457 144 E N 0.256 120.454 120.200 -0.002 0.000 2.072 144 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 144 E C 2.560 179.137 176.600 -0.039 0.000 0.982 144 E CA 0.979 57.371 56.400 -0.014 0.000 0.803 144 E CB -0.433 29.261 29.700 -0.010 0.000 0.755 144 E HN 0.538 nan 8.360 nan 0.000 0.453 145 G N 1.912 110.683 108.800 -0.049 0.000 2.418 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 145 G C 1.607 176.380 174.900 -0.211 0.000 1.158 145 G CA 0.443 45.477 45.100 -0.110 0.000 0.771 145 G HN 0.255 nan 8.290 nan 0.000 0.545 146 I N 1.399 121.869 120.570 -0.168 0.000 2.226 146 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 146 I C 2.065 178.123 176.117 -0.099 0.000 1.100 146 I CA 1.443 62.643 61.300 -0.165 0.000 1.374 146 I CB -0.507 37.475 38.000 -0.029 0.000 1.057 146 I HN 0.124 nan 8.210 nan 0.000 0.413 147 D N 0.758 121.124 120.400 -0.058 0.000 2.117 147 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 147 D C 1.735 178.007 176.300 -0.045 0.000 0.987 147 D CA 1.136 55.115 54.000 -0.035 0.000 0.829 147 D CB -0.217 40.571 40.800 -0.020 0.000 0.961 147 D HN 0.358 nan 8.370 nan 0.000 0.460 148 D N 0.511 120.873 120.400 -0.063 0.000 2.103 148 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 148 D C 2.241 178.510 176.300 -0.053 0.000 0.997 148 D CA 0.509 54.475 54.000 -0.056 0.000 0.833 148 D CB -0.451 40.309 40.800 -0.067 0.000 0.961 148 D HN 0.136 nan 8.370 nan 0.000 0.447 149 L N 0.993 122.163 121.223 -0.088 0.000 1.970 149 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 149 L C 2.427 179.286 176.870 -0.018 0.000 1.071 149 L CA 1.479 56.286 54.840 -0.056 0.000 0.751 149 L CB -0.777 41.216 42.059 -0.109 0.000 0.889 149 L HN 0.036 nan 8.230 nan 0.000 0.432 150 L N -0.655 120.553 121.223 -0.025 0.000 2.013 150 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 150 L C 2.569 179.437 176.870 -0.004 0.000 1.073 150 L CA 1.957 56.795 54.840 -0.004 0.000 0.753 150 L CB -0.746 41.310 42.059 -0.005 0.000 0.890 150 L HN 0.406 nan 8.230 nan 0.000 0.432 151 E N -0.114 120.078 120.200 -0.013 0.000 2.150 151 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 151 E C 2.179 178.771 176.600 -0.013 0.000 0.985 151 E CA 1.026 57.417 56.400 -0.015 0.000 0.814 151 E CB -0.126 29.563 29.700 -0.018 0.000 0.752 151 E HN 0.504 nan 8.360 nan 0.000 0.466 152 A N 0.626 123.443 122.820 -0.006 0.000 2.066 152 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 152 A C 1.792 179.395 177.584 0.031 0.000 1.157 152 A CA 0.720 52.760 52.037 0.005 0.000 0.670 152 A CB -0.070 18.935 19.000 0.008 0.000 0.804 152 A HN 0.122 nan 8.150 nan 0.000 0.453 153 M N -0.243 119.380 119.600 0.039 0.000 2.637 153 M HA 0.167 4.647 4.480 -0.000 0.000 0.286 153 M C 0.782 177.113 176.300 0.052 0.000 1.246 153 M CA -0.224 55.124 55.300 0.080 0.000 0.978 153 M CB -0.084 32.560 32.600 0.074 0.000 1.417 153 M HN 0.360 nan 8.290 nan 0.000 0.487 154 R N 0.000 120.500 120.500 0.000 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 154 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535