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 1q7y_1_X 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 0.000 176.125 176.300 -0.292 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.300 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.202 0.000 1.302 2 H N 2.098 121.150 119.070 -0.031 0.000 2.479 2 H HA 0.811 5.367 4.556 -0.000 0.000 0.335 2 H C 0.132 175.463 175.328 0.006 0.000 1.142 2 H CA -0.386 55.681 56.048 0.031 0.000 1.234 2 H CB 1.825 31.663 29.762 0.127 0.000 1.503 2 H HN 0.757 nan 8.280 nan 0.000 0.510 3 A N 3.933 126.864 122.820 0.186 0.000 2.276 3 A HA 0.350 4.670 4.320 -0.000 0.000 0.300 3 A C -0.576 177.073 177.584 0.109 0.000 1.235 3 A CA -0.502 51.589 52.037 0.089 0.000 0.867 3 A CB 0.106 19.136 19.000 0.049 0.000 1.137 3 A HN 0.583 nan 8.150 nan 0.000 0.527 4 L N 3.408 124.678 121.223 0.078 0.000 2.317 4 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 4 L C -1.041 175.870 176.870 0.068 0.000 1.024 4 L CA -0.668 54.223 54.840 0.086 0.000 0.810 4 L CB 1.910 44.003 42.059 0.056 0.000 1.240 4 L HN 0.452 nan 8.230 nan 0.000 0.427 5 V N 3.456 123.413 119.914 0.072 0.000 2.569 5 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 5 V C -0.242 175.907 176.094 0.091 0.000 1.044 5 V CA -0.672 61.672 62.300 0.074 0.000 0.874 5 V CB 1.857 33.708 31.823 0.046 0.000 1.002 5 V HN 0.775 nan 8.190 nan 0.000 0.424 6 Q N 3.970 123.835 119.800 0.108 0.000 2.281 6 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 6 Q C -0.064 176.002 176.000 0.109 0.000 1.053 6 Q CA 0.071 55.937 55.803 0.106 0.000 0.905 6 Q CB 0.807 29.596 28.738 0.084 0.000 1.195 6 Q HN 0.801 nan 8.270 nan 0.000 0.398 7 L N 3.256 124.543 121.223 0.108 0.000 2.616 7 L HA 0.304 4.644 4.340 -0.000 0.000 0.229 7 L C 0.351 177.283 176.870 0.103 0.000 1.110 7 L CA 0.103 55.000 54.840 0.094 0.000 0.884 7 L CB 0.258 42.326 42.059 0.015 0.000 1.115 7 L HN 0.531 nan 8.230 nan 0.000 0.481 8 R N -0.405 120.179 120.500 0.141 0.000 2.686 8 R HA 0.510 4.850 4.340 -0.000 0.000 0.286 8 R C 0.041 176.426 176.300 0.141 0.000 0.969 8 R CA -0.604 55.593 56.100 0.162 0.000 0.898 8 R CB 1.723 32.168 30.300 0.243 0.000 1.183 8 R HN -0.031 nan 8.270 nan 0.000 0.456 9 G N 0.428 109.281 108.800 0.088 0.000 2.667 9 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.250 9 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.250 9 G C 0.636 175.529 174.900 -0.013 0.000 1.212 9 G CA -0.369 44.746 45.100 0.026 0.000 0.874 9 G HN 0.854 nan 8.290 nan 0.000 0.561 10 E N -1.132 119.027 120.200 -0.067 0.000 2.274 10 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 10 E C 0.623 177.167 176.600 -0.094 0.000 0.996 10 E CA -0.039 56.294 56.400 -0.113 0.000 0.840 10 E CB -0.078 29.550 29.700 -0.120 0.000 0.772 10 E HN 0.124 nan 8.360 nan 0.000 0.491 11 V N 3.079 122.960 119.914 -0.054 0.000 2.540 11 V HA -0.073 4.047 4.120 -0.000 0.000 0.297 11 V C 0.344 176.410 176.094 -0.046 0.000 1.024 11 V CA 0.412 62.686 62.300 -0.044 0.000 1.105 11 V CB 0.071 31.879 31.823 -0.024 0.000 0.938 11 V HN 0.468 nan 8.190 nan 0.000 0.482 12 N N 0.756 119.418 118.700 -0.063 0.000 2.967 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.218 12 N C 0.211 175.635 175.510 -0.144 0.000 0.870 12 N CA 1.723 54.725 53.050 -0.080 0.000 1.030 12 N CB -0.857 37.603 38.487 -0.046 0.000 1.027 12 N HN 0.908 nan 8.380 nan 0.000 0.603 13 M N 1.658 121.155 119.600 -0.171 0.000 2.162 13 M HA 0.243 4.723 4.480 -0.000 0.000 0.356 13 M C 0.185 176.327 176.300 -0.263 0.000 1.303 13 M CA -0.259 54.854 55.300 -0.311 0.000 1.116 13 M CB 0.590 32.834 32.600 -0.594 0.000 1.632 13 M HN 0.004 nan 8.290 nan 0.000 0.469 14 H N 3.527 122.516 119.070 -0.134 0.000 3.184 14 H HA -0.095 4.460 4.556 -0.000 0.000 0.318 14 H C 0.871 176.120 175.328 -0.130 0.000 1.012 14 H CA 1.244 57.234 56.048 -0.097 0.000 1.310 14 H CB 0.276 30.002 29.762 -0.060 0.000 1.204 14 H HN 0.853 nan 8.280 nan 0.000 0.597 15 T N 1.756 116.342 114.554 0.053 0.000 2.770 15 T HA -0.148 4.202 4.350 -0.000 0.000 0.263 15 T C 1.483 176.161 174.700 -0.037 0.000 1.039 15 T CA 1.364 63.453 62.100 -0.018 0.000 1.142 15 T CB -0.107 68.754 68.868 -0.012 0.000 0.868 15 T HN 0.708 nan 8.240 nan 0.000 0.435 16 D N 1.317 121.704 120.400 -0.022 0.000 2.263 16 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 16 D C 1.866 178.132 176.300 -0.056 0.000 0.971 16 D CA 0.704 54.678 54.000 -0.043 0.000 0.867 16 D CB -0.640 40.131 40.800 -0.048 0.000 0.929 16 D HN 0.406 nan 8.370 nan 0.000 0.492 17 I N -0.102 120.433 120.570 -0.058 0.000 2.277 17 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 17 I C 2.806 178.827 176.117 -0.160 0.000 1.094 17 I CA 0.697 61.935 61.300 -0.104 0.000 1.393 17 I CB -0.385 37.519 38.000 -0.161 0.000 1.078 17 I HN 0.005 nan 8.210 nan 0.000 0.417 18 Q N 0.890 120.577 119.800 -0.189 0.000 2.077 18 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 18 Q C 1.791 177.697 176.000 -0.156 0.000 0.989 18 Q CA 2.148 57.835 55.803 -0.194 0.000 0.853 18 Q CB -0.011 28.624 28.738 -0.171 0.000 0.907 18 Q HN 0.422 nan 8.270 nan 0.000 0.418 19 D N -0.723 119.607 120.400 -0.116 0.000 2.123 19 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 19 D C 1.836 178.076 176.300 -0.100 0.000 0.992 19 D CA 1.712 55.654 54.000 -0.095 0.000 0.833 19 D CB -0.376 40.383 40.800 -0.067 0.000 0.954 19 D HN 0.262 nan 8.370 nan 0.000 0.455 20 T N 0.934 115.432 114.554 -0.093 0.000 2.746 20 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 20 T C 2.193 176.838 174.700 -0.092 0.000 1.039 20 T CA 0.508 62.559 62.100 -0.081 0.000 1.142 20 T CB -0.285 68.543 68.868 -0.067 0.000 0.866 20 T HN 0.139 nan 8.240 nan 0.000 0.444 21 L N 0.691 121.842 121.223 -0.119 0.000 2.079 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 21 L C 2.759 179.508 176.870 -0.201 0.000 1.081 21 L CA 1.464 56.225 54.840 -0.131 0.000 0.752 21 L CB -0.558 41.409 42.059 -0.154 0.000 0.896 21 L HN 0.371 nan 8.230 nan 0.000 0.433 22 E N -0.159 119.889 120.200 -0.255 0.000 2.106 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 22 E C 2.182 178.660 176.600 -0.203 0.000 0.984 22 E CA 1.223 57.386 56.400 -0.395 0.000 0.806 22 E CB -0.098 29.434 29.700 -0.279 0.000 0.750 22 E HN 0.539 nan 8.360 nan 0.000 0.458 23 M N 0.278 119.820 119.600 -0.097 0.000 2.557 23 M HA -0.030 4.450 4.480 -0.000 0.000 0.259 23 M C 1.298 177.602 176.300 0.008 0.000 1.086 23 M CA 0.773 56.055 55.300 -0.031 0.000 1.096 23 M CB 0.231 32.806 32.600 -0.042 0.000 1.424 23 M HN 0.014 nan 8.290 nan 0.000 0.488 24 L N 0.801 122.021 121.223 -0.005 0.000 2.848 24 L HA 0.182 4.522 4.340 -0.000 0.000 0.240 24 L C 0.166 177.061 176.870 0.042 0.000 1.232 24 L CA -0.273 54.600 54.840 0.055 0.000 1.031 24 L CB -0.527 41.562 42.059 0.049 0.000 1.338 24 L HN 0.415 nan 8.230 nan 0.000 0.509 25 N N 1.253 119.977 118.700 0.041 0.000 2.678 25 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 25 N C 0.210 175.811 175.510 0.151 0.000 1.136 25 N CA 1.237 54.370 53.050 0.139 0.000 0.757 25 N CB -1.167 37.412 38.487 0.152 0.000 1.135 25 N HN 0.579 nan 8.380 nan 0.000 0.565 26 I N -1.716 118.839 120.570 -0.025 0.000 2.339 26 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 26 I C 0.318 176.380 176.117 -0.093 0.000 0.994 26 I CA -0.528 60.832 61.300 0.100 0.000 1.191 26 I CB 1.059 39.117 38.000 0.097 0.000 1.343 26 I HN -0.118 nan 8.210 nan 0.000 0.458 27 H N 4.886 124.009 119.070 0.088 0.000 2.893 27 H HA 0.450 5.006 4.556 -0.000 0.000 0.270 27 H C -0.715 174.250 175.328 -0.605 0.000 1.095 27 H CA -0.157 55.796 56.048 -0.159 0.000 1.186 27 H CB 0.203 29.910 29.762 -0.091 0.000 1.562 27 H HN 0.586 nan 8.280 nan 0.000 0.536 28 H N -0.856 118.077 119.070 -0.228 0.000 3.012 28 H HA 0.222 4.778 4.556 -0.000 0.000 0.367 28 H C -0.490 174.663 175.328 -0.290 0.000 1.211 28 H CA -1.000 54.804 56.048 -0.406 0.000 1.139 28 H CB 1.967 31.237 29.762 -0.820 0.000 1.838 28 H HN -0.150 nan 8.280 nan 0.000 0.550 29 V N 2.667 122.564 119.914 -0.028 0.000 2.788 29 V HA -0.151 3.969 4.120 -0.000 0.000 0.307 29 V C 0.791 176.940 176.094 0.091 0.000 1.069 29 V CA 0.509 62.831 62.300 0.038 0.000 1.173 29 V CB -0.074 31.777 31.823 0.046 0.000 0.925 29 V HN 0.916 nan 8.190 nan 0.000 0.492 30 N N 0.759 119.545 118.700 0.143 0.000 2.948 30 N HA -0.177 4.563 4.740 -0.000 0.000 0.239 30 N C 0.120 175.801 175.510 0.286 0.000 0.954 30 N CA 1.065 54.225 53.050 0.184 0.000 0.941 30 N CB -1.484 37.089 38.487 0.143 0.000 1.101 30 N HN 0.917 nan 8.380 nan 0.000 0.579 31 H N -0.478 118.643 119.070 0.086 0.000 2.525 31 H HA 0.457 5.013 4.556 -0.000 0.000 0.339 31 H C 0.068 175.433 175.328 0.063 0.000 1.109 31 H CA -0.073 56.025 56.048 0.083 0.000 1.352 31 H CB 1.640 31.480 29.762 0.129 0.000 1.461 31 H HN 0.271 nan 8.280 nan 0.000 0.533 32 C N 3.007 122.358 119.300 0.085 0.000 2.634 32 C HA 0.600 5.060 4.460 -0.000 0.000 0.313 32 C C -0.099 174.908 174.990 0.029 0.000 1.198 32 C CA -0.106 58.945 59.018 0.054 0.000 1.605 32 C CB 1.599 29.355 27.740 0.027 0.000 2.196 32 C HN 0.867 nan 8.230 nan 0.000 0.486 33 T N 4.098 118.671 114.554 0.031 0.000 2.894 33 T HA 0.588 4.938 4.350 -0.000 0.000 0.309 33 T C -1.649 173.050 174.700 -0.002 0.000 1.208 33 T CA -0.447 61.662 62.100 0.014 0.000 1.016 33 T CB 1.018 69.905 68.868 0.032 0.000 1.192 33 T HN 0.698 nan 8.240 nan 0.000 0.491 34 L N 3.441 124.646 121.223 -0.031 0.000 2.296 34 L HA 0.821 5.161 4.340 -0.000 0.000 0.286 34 L C -0.358 176.433 176.870 -0.132 0.000 1.023 34 L CA -1.118 53.686 54.840 -0.061 0.000 0.812 34 L CB 1.593 43.612 42.059 -0.067 0.000 1.223 34 L HN 0.402 nan 8.230 nan 0.000 0.421 35 V N 5.129 124.939 119.914 -0.174 0.000 2.577 35 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 35 V C -2.440 173.392 176.094 -0.438 0.000 1.042 35 V CA -2.123 59.937 62.300 -0.400 0.000 0.872 35 V CB 2.605 34.215 31.823 -0.354 0.000 0.998 35 V HN 0.490 nan 8.190 nan 0.000 0.423 36 P HA 0.111 nan 4.420 nan 0.000 0.266 36 P C -0.653 176.498 177.300 -0.249 0.000 1.193 36 P CA 0.291 63.165 63.100 -0.378 0.000 0.770 36 P CB 0.309 31.815 31.700 -0.324 0.000 0.836 37 E N 1.657 121.762 120.200 -0.158 0.000 1.861 37 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 37 E C -0.325 176.281 176.600 0.011 0.000 1.137 37 E CA 0.031 56.385 56.400 -0.076 0.000 0.944 37 E CB 0.022 29.630 29.700 -0.154 0.000 1.092 37 E HN 0.438 nan 8.360 nan 0.000 0.420 38 T N 0.290 114.902 114.554 0.097 0.000 2.910 38 T HA 0.136 4.486 4.350 -0.000 0.000 0.287 38 T C 0.714 175.474 174.700 0.099 0.000 1.050 38 T CA -0.855 61.312 62.100 0.111 0.000 1.011 38 T CB 1.457 70.430 68.868 0.175 0.000 1.195 38 T HN 0.155 nan 8.240 nan 0.000 0.540 39 D N 0.850 121.286 120.400 0.060 0.000 2.097 39 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 39 D C 2.220 178.534 176.300 0.023 0.000 0.989 39 D CA 1.325 55.347 54.000 0.037 0.000 0.827 39 D CB -0.332 40.479 40.800 0.018 0.000 0.966 39 D HN 0.574 nan 8.370 nan 0.000 0.456 40 A N 0.066 122.884 122.820 -0.003 0.000 1.933 40 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 40 A C 2.068 179.583 177.584 -0.115 0.000 1.175 40 A CA 1.106 53.094 52.037 -0.083 0.000 0.628 40 A CB -0.950 17.960 19.000 -0.150 0.000 0.814 40 A HN 0.263 nan 8.150 nan 0.000 0.444 41 Y N -1.025 119.263 120.300 -0.021 0.000 2.286 41 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 41 Y C 2.642 178.518 175.900 -0.041 0.000 1.124 41 Y CA 1.479 59.561 58.100 -0.029 0.000 1.178 41 Y CB -0.086 38.361 38.460 -0.022 0.000 1.010 41 Y HN 0.234 nan 8.280 nan 0.000 0.536 42 R N 0.049 120.630 120.500 0.135 0.000 2.091 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 42 R C 2.438 178.742 176.300 0.007 0.000 1.136 42 R CA 1.432 57.569 56.100 0.062 0.000 0.959 42 R CB -0.737 29.605 30.300 0.071 0.000 0.856 42 R HN 0.436 nan 8.270 nan 0.000 0.437 43 G N 0.364 109.166 108.800 0.003 0.000 2.422 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 43 G C 1.397 176.277 174.900 -0.032 0.000 1.146 43 G CA 0.785 45.874 45.100 -0.018 0.000 0.769 43 G HN 0.236 nan 8.290 nan 0.000 0.547 44 M N 0.483 120.063 119.600 -0.034 0.000 2.098 44 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 44 M C 2.884 179.150 176.300 -0.056 0.000 1.072 44 M CA 1.527 56.803 55.300 -0.039 0.000 1.133 44 M CB -0.521 32.059 32.600 -0.033 0.000 1.344 44 M HN 0.206 nan 8.290 nan 0.000 0.414 45 V N -0.900 118.960 119.914 -0.090 0.000 2.490 45 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 45 V C 2.318 178.268 176.094 -0.241 0.000 1.061 45 V CA 1.831 63.988 62.300 -0.239 0.000 1.064 45 V CB -1.523 30.003 31.823 -0.495 0.000 0.670 45 V HN 0.367 nan 8.190 nan 0.000 0.461 46 A N 0.491 123.223 122.820 -0.147 0.000 1.902 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 46 A C 2.409 179.989 177.584 -0.008 0.000 1.181 46 A CA 2.237 54.236 52.037 -0.064 0.000 0.623 46 A CB -0.710 18.278 19.000 -0.021 0.000 0.818 46 A HN 0.646 nan 8.150 nan 0.000 0.443 47 K N -0.545 119.850 120.400 -0.008 0.000 2.103 47 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 47 K C 1.366 178.007 176.600 0.069 0.000 1.048 47 K CA 1.629 57.929 56.287 0.022 0.000 0.930 47 K CB -0.162 32.336 32.500 -0.004 0.000 0.716 47 K HN 0.240 nan 8.250 nan 0.000 0.444 48 V N 2.037 121.977 119.914 0.044 0.000 3.623 48 V HA -0.106 4.014 4.120 -0.000 0.000 0.271 48 V C 1.777 177.972 176.094 0.169 0.000 1.248 48 V CA 0.507 62.875 62.300 0.114 0.000 1.156 48 V CB -0.415 31.428 31.823 0.032 0.000 0.870 48 V HN 0.463 nan 8.190 nan 0.000 0.453 49 N N 1.691 120.448 118.700 0.095 0.000 2.187 49 N HA -0.249 4.491 4.740 -0.000 0.000 0.194 49 N C 1.045 176.633 175.510 0.130 0.000 1.002 49 N CA 2.031 55.161 53.050 0.135 0.000 0.882 49 N CB 0.008 38.570 38.487 0.126 0.000 1.003 49 N HN 0.526 nan 8.380 nan 0.000 0.443 50 D N -1.419 119.020 120.400 0.066 0.000 2.328 50 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 50 D C 0.007 175.936 176.300 -0.620 0.000 1.072 50 D CA 0.167 54.027 54.000 -0.234 0.000 0.850 50 D CB -0.026 40.569 40.800 -0.342 0.000 0.922 50 D HN 0.343 nan 8.370 nan 0.000 0.516 51 F N -0.130 119.836 119.950 0.027 0.000 2.880 51 F HA 0.207 4.734 4.527 -0.000 0.000 0.328 51 F C 0.208 176.022 175.800 0.023 0.000 1.146 51 F CA -0.377 57.628 58.000 0.009 0.000 1.135 51 F CB 0.919 39.916 39.000 -0.005 0.000 1.151 51 F HN -0.278 nan 8.300 nan 0.000 0.523 52 V N -0.109 119.914 119.914 0.181 0.000 3.156 52 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 52 V C -1.382 174.811 176.094 0.164 0.000 1.234 52 V CA -0.935 61.463 62.300 0.163 0.000 1.065 52 V CB 2.265 34.188 31.823 0.167 0.000 1.088 52 V HN -0.035 nan 8.190 nan 0.000 0.451 53 A N 2.024 124.924 122.820 0.133 0.000 2.408 53 A HA 0.928 5.247 4.320 -0.000 0.000 0.295 53 A C -1.266 176.333 177.584 0.024 0.000 1.040 53 A CA -0.340 51.703 52.037 0.010 0.000 0.707 53 A CB 1.223 20.105 19.000 -0.198 0.000 1.235 53 A HN 1.547 nan 8.150 nan 0.000 0.418 54 F N 0.311 120.144 119.950 -0.195 0.000 2.662 54 F HA 0.962 5.489 4.527 -0.000 0.000 0.312 54 F C 0.070 175.764 175.800 -0.177 0.000 1.113 54 F CA -0.299 57.605 58.000 -0.160 0.000 0.951 54 F CB 1.379 40.314 39.000 -0.109 0.000 1.344 54 F HN 1.455 nan 8.300 nan 0.000 0.462 55 G N 0.608 109.400 108.800 -0.014 0.000 2.321 55 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 55 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 55 G C -2.336 172.733 174.900 0.283 0.000 1.385 55 G CA -1.047 44.004 45.100 -0.082 0.000 0.856 55 G HN 1.046 nan 8.290 nan 0.000 0.584 56 E N 1.303 121.734 120.200 0.385 0.000 2.223 56 E HA 0.465 4.815 4.350 -0.000 0.000 0.282 56 E C -2.019 174.641 176.600 0.101 0.000 1.046 56 E CA -1.640 54.901 56.400 0.236 0.000 0.857 56 E CB 1.214 31.006 29.700 0.152 0.000 1.055 56 E HN 0.243 nan 8.360 nan 0.000 0.409 57 P HA 0.072 nan 4.420 nan 0.000 0.287 57 P C -0.868 176.445 177.300 0.022 0.000 1.270 57 P CA -0.639 62.480 63.100 0.032 0.000 0.844 57 P CB 1.427 33.140 31.700 0.020 0.000 1.068 58 S N 0.724 116.437 115.700 0.022 0.000 2.576 58 S HA 0.021 4.490 4.470 -0.000 0.000 0.276 58 S C 1.493 176.108 174.600 0.024 0.000 1.339 58 S CA -0.141 58.073 58.200 0.024 0.000 1.039 58 S CB 0.850 64.065 63.200 0.025 0.000 0.902 58 S HN 0.475 nan 8.310 nan 0.000 0.516 59 Q N 1.727 121.549 119.800 0.035 0.000 2.082 59 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 59 Q C 1.761 177.783 176.000 0.036 0.000 1.002 59 Q CA 2.740 58.572 55.803 0.048 0.000 0.868 59 Q CB -0.552 28.236 28.738 0.083 0.000 0.931 59 Q HN 0.905 nan 8.270 nan 0.000 0.414 60 E N -0.878 119.341 120.200 0.032 0.000 2.048 60 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 60 E C 2.078 178.688 176.600 0.016 0.000 1.021 60 E CA 1.894 58.308 56.400 0.024 0.000 0.825 60 E CB -0.509 29.203 29.700 0.021 0.000 0.756 60 E HN 0.453 nan 8.360 nan 0.000 0.454 61 T N 1.746 116.309 114.554 0.015 0.000 2.849 61 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 61 T C 1.794 176.497 174.700 0.005 0.000 1.066 61 T CA 0.760 62.866 62.100 0.010 0.000 1.130 61 T CB -0.186 68.689 68.868 0.011 0.000 0.864 61 T HN 0.000 nan 8.240 nan 0.000 0.481 62 L N 1.295 122.521 121.223 0.005 0.000 2.072 62 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 62 L C 2.283 179.150 176.870 -0.005 0.000 1.079 62 L CA 1.702 56.539 54.840 -0.005 0.000 0.752 62 L CB -0.742 41.311 42.059 -0.010 0.000 0.906 62 L HN 0.203 nan 8.230 nan 0.000 0.436 63 E N -1.101 119.102 120.200 0.005 0.000 2.070 63 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 63 E C 1.906 178.506 176.600 -0.000 0.000 1.004 63 E CA 2.045 58.449 56.400 0.007 0.000 0.805 63 E CB -0.188 29.523 29.700 0.019 0.000 0.744 63 E HN 0.544 nan 8.360 nan 0.000 0.451 64 T N 0.627 115.181 114.554 -0.001 0.000 2.652 64 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 64 T C 2.062 176.753 174.700 -0.016 0.000 1.039 64 T CA 1.386 63.482 62.100 -0.006 0.000 1.153 64 T CB -0.359 68.507 68.868 -0.004 0.000 0.863 64 T HN -0.020 nan 8.240 nan 0.000 0.428 65 V N 1.372 121.277 119.914 -0.016 0.000 2.261 65 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 65 V C 2.533 178.605 176.094 -0.037 0.000 1.047 65 V CA 1.486 63.772 62.300 -0.023 0.000 1.015 65 V CB -0.749 31.064 31.823 -0.017 0.000 0.642 65 V HN 0.406 nan 8.190 nan 0.000 0.446 66 L N -0.151 121.051 121.223 -0.035 0.000 1.956 66 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 66 L C 2.779 179.615 176.870 -0.057 0.000 1.073 66 L CA 2.052 56.864 54.840 -0.047 0.000 0.762 66 L CB -0.909 41.131 42.059 -0.032 0.000 0.889 66 L HN 0.393 nan 8.230 nan 0.000 0.433 67 A N -1.014 121.784 122.820 -0.036 0.000 1.869 67 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 67 A C 2.401 179.952 177.584 -0.055 0.000 1.203 67 A CA 2.883 54.899 52.037 -0.035 0.000 0.638 67 A CB -1.250 17.742 19.000 -0.013 0.000 0.831 67 A HN 0.467 nan 8.150 nan 0.000 0.450 68 T N -1.825 112.700 114.554 -0.048 0.000 2.821 68 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 68 T C 1.523 176.182 174.700 -0.068 0.000 1.046 68 T CA 1.510 63.577 62.100 -0.054 0.000 1.139 68 T CB -0.165 68.676 68.868 -0.045 0.000 0.871 68 T HN 0.422 nan 8.240 nan 0.000 0.454 69 R N 0.178 120.634 120.500 -0.074 0.000 2.572 69 R HA 0.477 4.816 4.340 -0.000 0.000 0.370 69 R C 0.194 176.424 176.300 -0.117 0.000 1.005 69 R CA -0.077 55.971 56.100 -0.086 0.000 1.146 69 R CB 0.286 30.547 30.300 -0.066 0.000 1.390 69 R HN 0.330 nan 8.270 nan 0.000 0.553 70 A N 1.488 124.226 122.820 -0.136 0.000 2.371 70 A HA 0.383 4.703 4.320 -0.000 0.000 0.257 70 A C -0.154 177.284 177.584 -0.244 0.000 1.089 70 A CA 0.095 52.029 52.037 -0.172 0.000 0.794 70 A CB 0.664 19.560 19.000 -0.173 0.000 1.029 70 A HN 0.159 nan 8.150 nan 0.000 0.488 71 E N 1.484 121.536 120.200 -0.247 0.000 2.343 71 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 71 E C -2.747 173.667 176.600 -0.311 0.000 0.895 71 E CA -1.997 54.233 56.400 -0.283 0.000 0.767 71 E CB 2.099 31.690 29.700 -0.182 0.000 1.248 71 E HN 0.410 nan 8.360 nan 0.000 0.440 72 P HA 0.022 nan 4.420 nan 0.000 0.272 72 P C 0.529 177.790 177.300 -0.066 0.000 1.240 72 P CA -0.384 62.597 63.100 -0.198 0.000 0.791 72 P CB 0.590 32.247 31.700 -0.072 0.000 0.978 73 L N -0.041 121.188 121.223 0.009 0.000 2.351 73 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 73 L C 0.586 177.458 176.870 0.002 0.000 1.127 73 L CA 1.957 56.804 54.840 0.011 0.000 0.786 73 L CB -0.860 41.221 42.059 0.036 0.000 0.914 73 L HN 0.450 nan 8.230 nan 0.000 0.443 74 E N -2.224 117.979 120.200 0.005 0.000 2.335 74 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 74 E C -0.165 176.436 176.600 0.002 0.000 0.918 74 E CA -0.132 56.270 56.400 0.003 0.000 0.765 74 E CB 1.670 31.381 29.700 0.017 0.000 1.218 74 E HN 0.019 nan 8.360 nan 0.000 0.425 75 G N 2.242 111.036 108.800 -0.009 0.000 2.655 75 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.680 75 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.680 75 G C -0.120 174.760 174.900 -0.033 0.000 1.302 75 G CA -0.292 44.804 45.100 -0.007 0.000 0.872 75 G HN 0.604 nan 8.290 nan 0.000 0.540 76 D N 0.478 120.865 120.400 -0.022 0.000 2.213 76 D HA 0.253 4.893 4.640 -0.000 0.000 0.205 76 D C 2.062 178.323 176.300 -0.064 0.000 0.961 76 D CA 1.388 55.365 54.000 -0.038 0.000 0.853 76 D CB -0.392 40.399 40.800 -0.016 0.000 0.967 76 D HN 1.305 nan 8.370 nan 0.000 0.496 77 A N 1.723 124.524 122.820 -0.033 0.000 2.573 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.264 77 A C -0.251 177.209 177.584 -0.206 0.000 0.934 77 A CA 0.594 52.608 52.037 -0.039 0.000 0.956 77 A CB -0.039 19.002 19.000 0.068 0.000 0.798 77 A HN -0.003 nan 8.150 nan 0.000 0.439 78 D N 1.314 121.632 120.400 -0.137 0.000 2.256 78 D HA 0.408 5.048 4.640 -0.000 0.000 0.250 78 D C -0.101 176.006 176.300 -0.321 0.000 1.093 78 D CA -0.115 53.776 54.000 -0.183 0.000 0.882 78 D CB 1.309 42.073 40.800 -0.060 0.000 1.185 78 D HN 0.224 nan 8.370 nan 0.000 0.437 79 V N 3.611 123.283 119.914 -0.403 0.000 2.339 79 V HA 0.197 4.317 4.120 -0.000 0.000 0.261 79 V C -0.114 175.940 176.094 -0.067 0.000 1.058 79 V CA -0.410 61.641 62.300 -0.416 0.000 0.897 79 V CB 0.157 31.672 31.823 -0.512 0.000 1.052 79 V HN 0.513 nan 8.190 nan 0.000 0.480 80 D N 1.857 122.324 120.400 0.112 0.000 2.553 80 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 80 D C 0.682 177.096 176.300 0.190 0.000 1.062 80 D CA -0.853 53.218 54.000 0.118 0.000 1.085 80 D CB 0.744 41.603 40.800 0.098 0.000 1.350 80 D HN 0.100 nan 8.370 nan 0.000 0.575 81 D N -0.118 120.362 120.400 0.134 0.000 2.160 81 D HA -0.260 4.380 4.640 -0.000 0.000 0.189 81 D C 1.510 177.906 176.300 0.160 0.000 1.003 81 D CA 1.763 55.844 54.000 0.134 0.000 0.846 81 D CB -0.034 40.819 40.800 0.088 0.000 0.949 81 D HN 0.740 nan 8.370 nan 0.000 0.446 82 E N -0.309 119.976 120.200 0.141 0.000 2.048 82 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 82 E C 2.166 178.855 176.600 0.148 0.000 1.021 82 E CA 1.561 58.030 56.400 0.115 0.000 0.825 82 E CB -0.381 29.377 29.700 0.097 0.000 0.756 82 E HN 0.373 nan 8.360 nan 0.000 0.454 83 W N 0.733 122.087 121.300 0.090 0.000 2.301 83 W HA -0.341 4.319 4.660 0.000 0.000 0.325 83 W C 2.187 178.825 176.519 0.197 0.000 1.250 83 W CA 2.537 59.994 57.345 0.186 0.000 1.261 83 W CB -0.678 28.872 29.460 0.149 0.000 1.157 83 W HN 0.018 nan 8.180 nan 0.000 0.473 84 V N 1.176 121.429 119.914 0.565 0.000 2.250 84 V HA -0.390 3.730 4.120 -0.000 0.000 0.250 84 V C 2.406 178.611 176.094 0.185 0.000 1.060 84 V CA 2.622 65.182 62.300 0.434 0.000 1.030 84 V CB -2.064 29.963 31.823 0.340 0.000 0.643 84 V HN 0.420 nan 8.190 nan 0.000 0.445 85 A N -0.385 122.503 122.820 0.113 0.000 1.873 85 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 85 A C 2.079 179.618 177.584 -0.075 0.000 1.186 85 A CA 1.610 53.666 52.037 0.031 0.000 0.616 85 A CB -0.508 18.508 19.000 0.025 0.000 0.823 85 A HN 0.641 nan 8.150 nan 0.000 0.442 86 E N -1.324 118.777 120.200 -0.164 0.000 2.516 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 86 E C 0.749 176.992 176.600 -0.595 0.000 1.069 86 E CA 0.517 56.711 56.400 -0.343 0.000 0.876 86 E CB -0.038 29.422 29.700 -0.400 0.000 0.843 86 E HN 0.707 nan 8.360 nan 0.000 0.530 87 H N -1.450 117.390 119.070 -0.384 0.000 3.207 87 H HA 0.173 4.729 4.556 -0.000 0.000 0.237 87 H C 0.604 175.792 175.328 -0.234 0.000 0.959 87 H CA 0.502 56.257 56.048 -0.490 0.000 1.091 87 H CB 1.070 30.095 29.762 -1.228 0.000 1.447 87 H HN -0.035 nan 8.280 nan 0.000 0.477 88 T N 0.663 115.229 114.554 0.020 0.000 2.889 88 T HA 0.133 4.483 4.350 -0.000 0.000 0.278 88 T C 0.724 175.442 174.700 0.029 0.000 0.995 88 T CA -0.592 61.582 62.100 0.122 0.000 0.966 88 T CB 1.458 70.516 68.868 0.316 0.000 1.237 88 T HN 0.005 nan 8.240 nan 0.000 0.591 89 D N -0.556 119.821 120.400 -0.038 0.000 2.277 89 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 89 D C 0.248 176.218 176.300 -0.551 0.000 0.962 89 D CA 1.075 54.864 54.000 -0.352 0.000 0.865 89 D CB -0.081 40.408 40.800 -0.518 0.000 0.939 89 D HN 0.441 nan 8.370 nan 0.000 0.510 90 Y N 1.195 121.526 120.300 0.051 0.000 2.334 90 Y HA 0.157 4.707 4.550 -0.000 0.000 0.325 90 Y C 1.538 177.463 175.900 0.042 0.000 1.308 90 Y CA -0.577 57.556 58.100 0.055 0.000 1.389 90 Y CB 0.605 39.113 38.460 0.081 0.000 1.328 90 Y HN -0.263 nan 8.280 nan 0.000 0.532 91 D N -0.617 119.873 120.400 0.150 0.000 2.355 91 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 91 D C -0.336 176.031 176.300 0.111 0.000 1.010 91 D CA 0.801 54.854 54.000 0.088 0.000 0.875 91 D CB 0.159 40.989 40.800 0.049 0.000 0.966 91 D HN 0.646 nan 8.370 nan 0.000 0.512 92 D N -0.962 119.528 120.400 0.151 0.000 2.639 92 D HA 0.122 4.762 4.640 -0.000 0.000 0.271 92 D C 1.098 177.480 176.300 0.137 0.000 1.254 92 D CA -0.721 53.356 54.000 0.129 0.000 0.810 92 D CB 0.810 41.663 40.800 0.087 0.000 1.351 92 D HN -0.201 nan 8.370 nan 0.000 0.427 93 I N 0.328 120.965 120.570 0.112 0.000 2.113 93 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 93 I C 2.323 178.479 176.117 0.066 0.000 1.064 93 I CA 1.880 63.231 61.300 0.086 0.000 1.320 93 I CB -0.396 37.641 38.000 0.062 0.000 1.028 93 I HN 0.355 nan 8.210 nan 0.000 0.406 94 S N 0.544 116.283 115.700 0.065 0.000 2.372 94 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 94 S C 2.024 176.678 174.600 0.090 0.000 1.044 94 S CA 1.676 59.915 58.200 0.065 0.000 1.050 94 S CB -0.850 62.381 63.200 0.051 0.000 0.901 94 S HN 0.709 nan 8.310 nan 0.000 0.447 95 G N 0.835 109.705 108.800 0.116 0.000 2.443 95 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 95 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 95 G C 1.328 176.233 174.900 0.009 0.000 1.131 95 G CA 0.721 45.932 45.100 0.186 0.000 0.775 95 G HN 0.419 nan 8.290 nan 0.000 0.547 96 L N 1.281 122.444 121.223 -0.100 0.000 2.044 96 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 96 L C 2.989 179.695 176.870 -0.274 0.000 1.075 96 L CA 1.943 56.539 54.840 -0.405 0.000 0.747 96 L CB -1.016 40.967 42.059 -0.127 0.000 0.903 96 L HN 0.195 nan 8.230 nan 0.000 0.435 97 A N -0.473 122.294 122.820 -0.087 0.000 1.873 97 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 97 A C 2.338 179.906 177.584 -0.026 0.000 1.193 97 A CA 2.217 54.229 52.037 -0.041 0.000 0.629 97 A CB -1.454 17.556 19.000 0.017 0.000 0.826 97 A HN 0.559 nan 8.150 nan 0.000 0.447 98 F N 0.930 120.823 119.950 -0.095 0.000 2.161 98 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 98 F C 2.445 178.193 175.800 -0.087 0.000 1.089 98 F CA 1.348 59.311 58.000 -0.062 0.000 1.282 98 F CB -0.323 38.666 39.000 -0.019 0.000 1.010 98 F HN 0.241 nan 8.300 nan 0.000 0.485 99 A N 0.230 122.969 122.820 -0.135 0.000 2.014 99 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 99 A C 2.248 179.688 177.584 -0.240 0.000 1.163 99 A CA 1.390 53.298 52.037 -0.215 0.000 0.652 99 A CB -0.908 17.876 19.000 -0.361 0.000 0.808 99 A HN 0.493 nan 8.150 nan 0.000 0.449 100 L N -0.785 120.299 121.223 -0.232 0.000 1.973 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 100 L C 2.562 179.315 176.870 -0.194 0.000 1.073 100 L CA 1.153 55.885 54.840 -0.179 0.000 0.746 100 L CB -0.695 41.277 42.059 -0.144 0.000 0.891 100 L HN 0.343 nan 8.230 nan 0.000 0.433 101 L N -0.040 121.057 121.223 -0.211 0.000 2.021 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 101 L C 2.515 179.220 176.870 -0.276 0.000 1.074 101 L CA 1.845 56.552 54.840 -0.221 0.000 0.760 101 L CB -0.629 41.308 42.059 -0.204 0.000 0.889 101 L HN 0.416 nan 8.230 nan 0.000 0.433 102 S N -1.130 114.327 115.700 -0.405 0.000 2.660 102 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 102 S C 0.402 174.872 174.600 -0.218 0.000 0.963 102 S CA -0.179 57.798 58.200 -0.372 0.000 0.932 102 S CB -0.489 62.350 63.200 -0.601 0.000 0.775 102 S HN 0.491 nan 8.310 nan 0.000 0.531 103 E N 0.290 120.378 120.200 -0.188 0.000 2.210 103 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 103 E C 0.259 176.811 176.600 -0.080 0.000 1.339 103 E CA 0.627 56.951 56.400 -0.127 0.000 0.699 103 E CB -1.195 28.436 29.700 -0.115 0.000 1.126 103 E HN 0.597 nan 8.360 nan 0.000 0.355 104 E N -0.131 120.028 120.200 -0.068 0.000 2.473 104 E HA 0.129 4.479 4.350 -0.000 0.000 0.204 104 E C 0.183 176.806 176.600 0.039 0.000 0.994 104 E CA 0.902 57.302 56.400 -0.001 0.000 0.945 104 E CB 1.026 30.746 29.700 0.033 0.000 0.990 104 E HN 0.272 nan 8.360 nan 0.000 0.493 105 T N -1.744 112.814 114.554 0.008 0.000 2.693 105 T HA 0.505 4.855 4.350 -0.000 0.000 0.304 105 T C -1.604 173.091 174.700 -0.008 0.000 1.471 105 T CA -0.100 62.022 62.100 0.037 0.000 0.993 105 T CB 0.869 69.802 68.868 0.108 0.000 1.554 105 T HN 0.061 nan 8.240 nan 0.000 0.496 106 T N 0.232 114.794 114.554 0.014 0.000 2.896 106 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 106 T C 1.423 176.133 174.700 0.017 0.000 1.108 106 T CA -0.875 61.223 62.100 -0.004 0.000 1.004 106 T CB 1.072 69.945 68.868 0.008 0.000 1.159 106 T HN 0.465 nan 8.240 nan 0.000 0.499 107 L N 0.240 121.465 121.223 0.002 0.000 2.089 107 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 107 L C 3.113 180.011 176.870 0.047 0.000 1.079 107 L CA 1.508 56.359 54.840 0.018 0.000 0.758 107 L CB -0.599 41.456 42.059 -0.006 0.000 0.891 107 L HN 0.674 nan 8.230 nan 0.000 0.433 108 R N -0.063 120.463 120.500 0.045 0.000 2.062 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 108 R C 2.170 178.513 176.300 0.072 0.000 1.136 108 R CA 1.395 57.528 56.100 0.056 0.000 0.948 108 R CB -0.406 29.925 30.300 0.052 0.000 0.845 108 R HN 0.442 nan 8.270 nan 0.000 0.430 109 E N 0.554 120.797 120.200 0.071 0.000 2.233 109 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 109 E C 1.002 177.669 176.600 0.111 0.000 1.004 109 E CA 0.911 57.361 56.400 0.083 0.000 0.819 109 E CB 0.093 29.844 29.700 0.084 0.000 0.738 109 E HN 0.284 nan 8.360 nan 0.000 0.478 110 Q N -0.728 119.151 119.800 0.133 0.000 2.211 110 Q HA 0.160 4.500 4.340 -0.000 0.000 0.231 110 Q C 0.784 176.908 176.000 0.207 0.000 0.865 110 Q CA 0.369 56.283 55.803 0.184 0.000 0.997 110 Q CB 0.951 29.827 28.738 0.229 0.000 1.101 110 Q HN 0.376 nan 8.270 nan 0.000 0.468 111 G N 0.707 109.600 108.800 0.156 0.000 2.155 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 111 G C 0.044 175.053 174.900 0.182 0.000 0.983 111 G CA 0.272 45.472 45.100 0.168 0.000 0.676 111 G HN 0.343 nan 8.290 nan 0.000 0.528 112 L N 0.508 121.807 121.223 0.126 0.000 2.344 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 112 L C 1.166 178.037 176.870 0.002 0.000 1.035 112 L CA -0.618 54.240 54.840 0.031 0.000 0.807 112 L CB 1.798 43.850 42.059 -0.012 0.000 1.237 112 L HN 0.200 nan 8.230 nan 0.000 0.442 113 S N 2.039 117.716 115.700 -0.038 0.000 2.537 113 S HA 0.144 4.614 4.470 -0.000 0.000 0.286 113 S C -1.566 173.022 174.600 -0.020 0.000 1.299 113 S CA -0.993 57.191 58.200 -0.027 0.000 1.067 113 S CB 0.669 63.837 63.200 -0.053 0.000 0.864 113 S HN 0.443 nan 8.310 nan 0.000 0.494 114 P HA 0.090 nan 4.420 nan 0.000 0.239 114 P C -0.245 177.057 177.300 0.004 0.000 1.184 114 P CA 0.527 63.635 63.100 0.014 0.000 0.760 114 P CB -0.210 31.517 31.700 0.044 0.000 0.884 115 T N 1.136 115.681 114.554 -0.016 0.000 2.786 115 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 115 T C -0.082 174.547 174.700 -0.118 0.000 0.992 115 T CA -0.490 61.584 62.100 -0.044 0.000 0.954 115 T CB 0.948 69.807 68.868 -0.014 0.000 0.934 115 T HN -0.110 nan 8.240 nan 0.000 0.440 116 L N 4.134 125.292 121.223 -0.109 0.000 2.282 116 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 116 L C 0.790 177.548 176.870 -0.187 0.000 1.075 116 L CA -0.641 54.125 54.840 -0.124 0.000 0.839 116 L CB 0.166 42.182 42.059 -0.072 0.000 1.219 116 L HN 0.402 nan 8.230 nan 0.000 0.434 117 R N 4.559 124.885 120.500 -0.289 0.000 2.441 117 R HA 0.297 4.637 4.340 -0.000 0.000 0.300 117 R C -0.230 176.009 176.300 -0.102 0.000 1.284 117 R CA -0.206 55.657 56.100 -0.394 0.000 1.069 117 R CB -0.012 30.029 30.300 -0.432 0.000 1.087 117 R HN 0.560 nan 8.270 nan 0.000 0.519 118 L N 1.261 122.479 121.223 -0.008 0.000 2.475 118 L HA 0.200 4.540 4.340 -0.000 0.000 0.250 118 L C 0.692 177.635 176.870 0.122 0.000 1.224 118 L CA -0.443 54.434 54.840 0.061 0.000 0.821 118 L CB 0.105 42.207 42.059 0.071 0.000 1.141 118 L HN 0.517 nan 8.230 nan 0.000 0.494 119 H N 0.209 119.290 119.070 0.019 0.000 2.479 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.335 119 H C -2.421 172.922 175.328 0.026 0.000 1.142 119 H CA -1.773 54.287 56.048 0.020 0.000 1.234 119 H CB 1.759 31.523 29.762 0.004 0.000 1.503 119 H HN 0.218 nan 8.280 nan 0.000 0.510 120 P HA -0.047 nan 4.420 nan 0.000 0.264 120 P C -2.571 174.736 177.300 0.013 0.000 1.179 120 P CA -0.590 62.416 63.100 -0.157 0.000 0.763 120 P CB -0.006 31.525 31.700 -0.282 0.000 0.806 121 P HA -0.007 nan 4.420 nan 0.000 0.266 121 P C -0.352 176.972 177.300 0.039 0.000 1.215 121 P CA 0.314 63.443 63.100 0.048 0.000 0.763 121 P CB 0.496 32.216 31.700 0.033 0.000 0.806 122 R N 2.942 123.490 120.500 0.079 0.000 2.404 122 R HA 0.275 4.615 4.340 -0.000 0.000 0.315 122 R C 1.408 177.726 176.300 0.029 0.000 1.032 122 R CA 0.507 56.644 56.100 0.061 0.000 0.992 122 R CB -0.794 29.537 30.300 0.052 0.000 0.959 122 R HN 0.861 nan 8.270 nan 0.000 0.428 123 G N 1.331 110.139 108.800 0.013 0.000 2.213 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 123 G C 0.488 175.380 174.900 -0.015 0.000 0.991 123 G CA -0.031 45.072 45.100 0.004 0.000 0.629 123 G HN 1.198 nan 8.290 nan 0.000 0.517 124 G N -0.254 108.519 108.800 -0.046 0.000 2.716 124 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 124 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 124 G C -0.144 174.722 174.900 -0.057 0.000 1.337 124 G CA 0.457 45.480 45.100 -0.128 0.000 0.829 124 G HN 2.077 nan 8.290 nan 0.000 0.599 125 H N -0.659 118.431 119.070 0.033 0.000 2.530 125 H HA 0.567 5.123 4.556 -0.000 0.000 0.342 125 H C 0.142 175.492 175.328 0.037 0.000 1.312 125 H CA -0.236 55.837 56.048 0.041 0.000 1.376 125 H CB 1.372 31.164 29.762 0.051 0.000 1.692 125 H HN 0.351 nan 8.280 nan 0.000 0.622 126 D N 0.079 120.643 120.400 0.274 0.000 2.371 126 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 126 D C 0.760 177.137 176.300 0.128 0.000 1.049 126 D CA 1.239 55.327 54.000 0.146 0.000 0.907 126 D CB -0.272 40.565 40.800 0.061 0.000 0.891 126 D HN 0.807 nan 8.370 nan 0.000 0.531 127 G N 0.141 109.061 108.800 0.200 0.000 2.784 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 127 G C 0.158 174.991 174.900 -0.113 0.000 1.156 127 G CA -0.392 44.766 45.100 0.097 0.000 0.757 127 G HN 0.253 nan 8.290 nan 0.000 0.642 128 V N -1.933 117.924 119.914 -0.094 0.000 3.039 128 V HA 0.539 4.659 4.120 -0.000 0.000 0.369 128 V C 1.082 177.076 176.094 -0.167 0.000 1.344 128 V CA 0.570 62.776 62.300 -0.157 0.000 1.270 128 V CB 0.006 31.762 31.823 -0.111 0.000 1.284 128 V HN 0.673 nan 8.190 nan 0.000 0.518 129 K N -0.326 119.950 120.400 -0.207 0.000 2.438 129 K HA 0.377 4.697 4.320 -0.000 0.000 0.206 129 K C -0.320 175.854 176.600 -0.710 0.000 1.081 129 K CA -0.185 55.855 56.287 -0.412 0.000 1.053 129 K CB 0.604 32.855 32.500 -0.415 0.000 0.908 129 K HN 0.579 nan 8.250 nan 0.000 0.556 130 H N 0.065 119.087 119.070 -0.080 0.000 2.961 130 H HA 0.266 4.822 4.556 -0.000 0.000 0.371 130 H C -2.714 172.560 175.328 -0.091 0.000 1.190 130 H CA -1.909 54.093 56.048 -0.076 0.000 1.138 130 H CB 2.128 31.854 29.762 -0.060 0.000 1.816 130 H HN -0.131 nan 8.280 nan 0.000 0.551 131 P HA 0.051 nan 4.420 nan 0.000 0.289 131 P C 0.968 178.223 177.300 -0.075 0.000 1.299 131 P CA -0.390 62.688 63.100 -0.037 0.000 0.766 131 P CB 1.484 33.163 31.700 -0.036 0.000 1.226 132 V N 0.740 120.554 119.914 -0.168 0.000 2.233 132 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 132 V C 2.419 178.426 176.094 -0.145 0.000 1.050 132 V CA 2.127 64.287 62.300 -0.233 0.000 1.010 132 V CB -1.387 30.187 31.823 -0.416 0.000 0.637 132 V HN 0.588 nan 8.190 nan 0.000 0.444 133 K N -0.428 119.899 120.400 -0.123 0.000 2.520 133 K HA -0.201 4.119 4.320 -0.000 0.000 0.198 133 K C 1.500 178.056 176.600 -0.072 0.000 1.045 133 K CA 1.176 57.411 56.287 -0.087 0.000 0.934 133 K CB -0.127 32.333 32.500 -0.068 0.000 0.766 133 K HN 0.568 nan 8.250 nan 0.000 0.483 134 E N -1.327 118.832 120.200 -0.069 0.000 2.630 134 E HA 0.066 4.415 4.350 -0.000 0.000 0.218 134 E C 0.509 177.043 176.600 -0.110 0.000 0.977 134 E CA 0.180 56.530 56.400 -0.084 0.000 1.038 134 E CB 1.116 30.790 29.700 -0.043 0.000 1.051 134 E HN 0.393 nan 8.360 nan 0.000 0.487 135 G N 0.764 109.515 108.800 -0.081 0.000 2.176 135 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 135 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 135 G C 0.513 175.396 174.900 -0.029 0.000 0.986 135 G CA -0.136 44.923 45.100 -0.068 0.000 0.643 135 G HN 0.446 nan 8.290 nan 0.000 0.522 136 G N -1.117 107.682 108.800 -0.002 0.000 2.568 136 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 136 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 136 G C 0.363 175.233 174.900 -0.050 0.000 1.347 136 G CA 0.503 45.615 45.100 0.021 0.000 1.039 136 G HN 0.401 nan 8.290 nan 0.000 0.523 137 Q N -1.326 118.432 119.800 -0.071 0.000 2.179 137 Q HA 0.362 4.702 4.340 -0.000 0.000 0.213 137 Q C 0.127 176.148 176.000 0.036 0.000 0.833 137 Q CA -0.081 55.697 55.803 -0.042 0.000 0.990 137 Q CB -0.108 28.547 28.738 -0.138 0.000 1.132 137 Q HN 0.386 nan 8.270 nan 0.000 0.493 138 L N -0.499 120.713 121.223 -0.019 0.000 2.360 138 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 138 L C 0.805 177.706 176.870 0.051 0.000 1.057 138 L CA -0.169 54.685 54.840 0.025 0.000 0.803 138 L CB 1.287 43.311 42.059 -0.057 0.000 1.207 138 L HN 0.302 nan 8.230 nan 0.000 0.445 139 G N 1.287 110.167 108.800 0.132 0.000 2.660 139 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 139 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 139 G C -0.654 174.091 174.900 -0.258 0.000 1.345 139 G CA -0.484 44.672 45.100 0.094 0.000 0.877 139 G HN 0.733 nan 8.290 nan 0.000 0.549 140 K N 0.347 120.304 120.400 -0.739 0.000 2.436 140 K HA 0.386 4.706 4.320 -0.000 0.000 0.275 140 K C 0.300 176.638 176.600 -0.436 0.000 0.999 140 K CA 0.109 55.657 56.287 -1.232 0.000 0.980 140 K CB 0.052 32.086 32.500 -0.777 0.000 0.919 140 K HN 0.611 nan 8.250 nan 0.000 0.484 141 H N 1.274 120.004 119.070 -0.567 0.000 2.834 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.369 141 H C -0.799 174.417 175.328 -0.185 0.000 1.174 141 H CA -1.143 54.734 56.048 -0.284 0.000 1.165 141 H CB 1.678 31.315 29.762 -0.208 0.000 1.820 141 H HN 0.647 nan 8.280 nan 0.000 0.558 142 D N 0.161 120.562 120.400 0.002 0.000 2.357 142 D HA 0.011 4.651 4.640 -0.000 0.000 0.242 142 D C 0.881 177.199 176.300 0.030 0.000 1.153 142 D CA 0.192 54.191 54.000 -0.002 0.000 0.918 142 D CB 1.402 42.196 40.800 -0.011 0.000 1.181 142 D HN 0.467 nan 8.370 nan 0.000 0.435 143 T N 0.939 115.511 114.554 0.029 0.000 2.788 143 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 143 T C 1.597 176.317 174.700 0.033 0.000 1.044 143 T CA 1.362 63.485 62.100 0.038 0.000 1.139 143 T CB -0.024 68.866 68.868 0.037 0.000 0.867 143 T HN 0.531 nan 8.240 nan 0.000 0.454 144 E N 0.474 120.690 120.200 0.026 0.000 2.150 144 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 144 E C 2.362 178.983 176.600 0.036 0.000 0.985 144 E CA 1.022 57.437 56.400 0.025 0.000 0.814 144 E CB -0.371 29.338 29.700 0.015 0.000 0.752 144 E HN 0.507 nan 8.360 nan 0.000 0.466 145 G N 1.265 110.094 108.800 0.048 0.000 2.394 145 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 145 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 145 G C 1.568 176.561 174.900 0.154 0.000 1.165 145 G CA 0.281 45.439 45.100 0.096 0.000 0.784 145 G HN 0.211 nan 8.290 nan 0.000 0.535 146 I N 1.399 122.023 120.570 0.090 0.000 2.252 146 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 146 I C 2.183 178.304 176.117 0.006 0.000 1.102 146 I CA 1.216 62.511 61.300 -0.008 0.000 1.385 146 I CB -0.613 37.372 38.000 -0.026 0.000 1.064 146 I HN 0.082 nan 8.210 nan 0.000 0.414 147 D N 1.071 121.486 120.400 0.025 0.000 2.087 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 147 D C 1.828 178.144 176.300 0.027 0.000 0.993 147 D CA 1.378 55.391 54.000 0.022 0.000 0.828 147 D CB -0.293 40.521 40.800 0.023 0.000 0.968 147 D HN 0.257 nan 8.370 nan 0.000 0.448 148 D N -0.012 120.411 120.400 0.037 0.000 2.154 148 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 148 D C 2.181 178.510 176.300 0.047 0.000 1.003 148 D CA 0.726 54.751 54.000 0.041 0.000 0.849 148 D CB -0.485 40.345 40.800 0.050 0.000 0.942 148 D HN 0.126 nan 8.370 nan 0.000 0.446 149 L N 0.719 121.975 121.223 0.055 0.000 2.017 149 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 149 L C 2.413 179.306 176.870 0.037 0.000 1.073 149 L CA 1.344 56.217 54.840 0.054 0.000 0.745 149 L CB -0.555 41.522 42.059 0.031 0.000 0.894 149 L HN 0.023 nan 8.230 nan 0.000 0.432 150 L N -0.772 120.461 121.223 0.016 0.000 2.017 150 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 150 L C 2.548 179.431 176.870 0.022 0.000 1.073 150 L CA 1.669 56.519 54.840 0.016 0.000 0.745 150 L CB -0.587 41.475 42.059 0.006 0.000 0.894 150 L HN 0.328 nan 8.230 nan 0.000 0.432 151 E N -0.116 120.096 120.200 0.021 0.000 2.085 151 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 151 E C 2.254 178.868 176.600 0.023 0.000 0.994 151 E CA 1.212 57.622 56.400 0.017 0.000 0.801 151 E CB -0.167 29.543 29.700 0.016 0.000 0.743 151 E HN 0.501 nan 8.360 nan 0.000 0.453 152 A N 0.579 123.421 122.820 0.036 0.000 1.972 152 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 152 A C 1.884 179.507 177.584 0.065 0.000 1.169 152 A CA 1.206 53.270 52.037 0.046 0.000 0.635 152 A CB -0.234 18.800 19.000 0.057 0.000 0.810 152 A HN 0.177 nan 8.150 nan 0.000 0.446 153 M N 0.142 119.784 119.600 0.069 0.000 2.551 153 M HA 0.110 4.590 4.480 -0.000 0.000 0.252 153 M C 0.989 177.331 176.300 0.070 0.000 1.219 153 M CA -0.227 55.135 55.300 0.103 0.000 0.978 153 M CB -0.084 32.574 32.600 0.096 0.000 1.533 153 M HN 0.401 nan 8.290 nan 0.000 0.474 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 154 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535