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 3ccv_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 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.176 0.000 1.302 2 H N 1.600 120.646 119.070 -0.041 0.000 2.670 2 H HA 0.861 5.417 4.556 -0.000 0.000 0.361 2 H C -0.240 175.086 175.328 -0.003 0.000 1.169 2 H CA -0.695 55.366 56.048 0.021 0.000 1.198 2 H CB 2.077 31.901 29.762 0.103 0.000 1.700 2 H HN 0.736 nan 8.280 nan 0.000 0.542 3 A N 3.196 126.126 122.820 0.183 0.000 2.256 3 A HA 0.338 4.658 4.320 -0.000 0.000 0.317 3 A C -0.762 176.878 177.584 0.093 0.000 1.318 3 A CA -0.565 51.522 52.037 0.082 0.000 0.894 3 A CB 0.159 19.183 19.000 0.040 0.000 1.165 3 A HN 0.523 nan 8.150 nan 0.000 0.525 4 L N 3.361 124.626 121.223 0.069 0.000 2.292 4 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 4 L C -0.913 175.993 176.870 0.060 0.000 1.065 4 L CA -0.424 54.460 54.840 0.073 0.000 0.806 4 L CB 1.643 43.721 42.059 0.032 0.000 1.175 4 L HN 0.446 nan 8.230 nan 0.000 0.431 5 V N 3.993 123.948 119.914 0.069 0.000 2.524 5 V HA 0.203 4.323 4.120 -0.000 0.000 0.297 5 V C -0.083 176.063 176.094 0.088 0.000 1.035 5 V CA -0.695 61.646 62.300 0.069 0.000 0.867 5 V CB 1.711 33.559 31.823 0.040 0.000 1.004 5 V HN 0.752 nan 8.190 nan 0.000 0.426 6 Q N 3.675 123.535 119.800 0.100 0.000 2.297 6 Q HA 0.367 4.707 4.340 -0.000 0.000 0.267 6 Q C -0.005 176.062 176.000 0.112 0.000 1.006 6 Q CA 0.153 56.017 55.803 0.102 0.000 0.896 6 Q CB 0.824 29.608 28.738 0.077 0.000 1.186 6 Q HN 0.806 nan 8.270 nan 0.000 0.392 7 L N 3.214 124.507 121.223 0.117 0.000 2.781 7 L HA 0.342 4.682 4.340 -0.000 0.000 0.245 7 L C 0.236 177.182 176.870 0.126 0.000 1.118 7 L CA 0.005 54.915 54.840 0.117 0.000 0.918 7 L CB 0.466 42.558 42.059 0.055 0.000 1.246 7 L HN 0.525 nan 8.230 nan 0.000 0.526 8 R N 0.195 120.788 120.500 0.154 0.000 2.534 8 R HA 0.486 4.826 4.340 -0.000 0.000 0.301 8 R C 0.194 176.572 176.300 0.130 0.000 0.961 8 R CA -0.509 55.702 56.100 0.185 0.000 0.871 8 R CB 1.944 32.450 30.300 0.345 0.000 1.170 8 R HN -0.017 nan 8.270 nan 0.000 0.446 9 G N 0.838 109.692 108.800 0.089 0.000 2.750 9 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.250 9 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.250 9 G C 0.740 175.622 174.900 -0.030 0.000 1.230 9 G CA -0.197 44.922 45.100 0.032 0.000 0.883 9 G HN 0.853 nan 8.290 nan 0.000 0.573 10 E N -1.335 118.833 120.200 -0.053 0.000 2.112 10 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 10 E C 0.766 177.310 176.600 -0.093 0.000 0.979 10 E CA 0.089 56.428 56.400 -0.102 0.000 0.814 10 E CB -0.255 29.396 29.700 -0.082 0.000 0.762 10 E HN 0.145 nan 8.360 nan 0.000 0.460 11 V N 3.380 123.266 119.914 -0.047 0.000 2.584 11 V HA -0.129 3.991 4.120 -0.000 0.000 0.303 11 V C 0.305 176.381 176.094 -0.030 0.000 1.035 11 V CA 0.802 63.081 62.300 -0.034 0.000 1.172 11 V CB -0.301 31.515 31.823 -0.012 0.000 0.896 11 V HN 0.502 nan 8.190 nan 0.000 0.486 12 N N 0.503 119.178 118.700 -0.042 0.000 2.972 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.225 12 N C 0.143 175.630 175.510 -0.038 0.000 0.883 12 N CA 1.743 54.775 53.050 -0.031 0.000 1.010 12 N CB -0.866 37.629 38.487 0.015 0.000 1.052 12 N HN 0.931 nan 8.380 nan 0.000 0.598 13 M N 0.765 120.298 119.600 -0.111 0.000 2.211 13 M HA 0.250 4.730 4.480 -0.000 0.000 0.356 13 M C 0.360 176.583 176.300 -0.128 0.000 1.216 13 M CA -0.245 54.925 55.300 -0.217 0.000 1.134 13 M CB 0.734 32.911 32.600 -0.705 0.000 1.564 13 M HN 0.018 nan 8.290 nan 0.000 0.463 14 H N 2.831 121.808 119.070 -0.154 0.000 3.092 14 H HA -0.053 4.503 4.556 -0.000 0.000 0.332 14 H C 0.716 175.974 175.328 -0.117 0.000 1.029 14 H CA 0.774 56.769 56.048 -0.088 0.000 1.376 14 H CB 0.567 30.311 29.762 -0.030 0.000 1.329 14 H HN 0.869 nan 8.280 nan 0.000 0.598 15 T N 2.003 116.556 114.554 -0.001 0.000 2.708 15 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 15 T C 1.604 176.293 174.700 -0.018 0.000 1.037 15 T CA 1.560 63.642 62.100 -0.030 0.000 1.146 15 T CB -0.210 68.638 68.868 -0.034 0.000 0.865 15 T HN 0.733 nan 8.240 nan 0.000 0.435 16 D N 1.396 121.807 120.400 0.018 0.000 2.218 16 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 16 D C 1.913 178.203 176.300 -0.016 0.000 0.976 16 D CA 0.846 54.848 54.000 0.004 0.000 0.853 16 D CB -0.657 40.155 40.800 0.019 0.000 0.939 16 D HN 0.421 nan 8.370 nan 0.000 0.481 17 I N -0.049 120.512 120.570 -0.014 0.000 2.333 17 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 17 I C 2.779 178.835 176.117 -0.103 0.000 1.106 17 I CA 0.735 62.006 61.300 -0.048 0.000 1.411 17 I CB -0.365 37.602 38.000 -0.054 0.000 1.082 17 I HN 0.039 nan 8.210 nan 0.000 0.420 18 Q N 0.995 120.717 119.800 -0.131 0.000 2.124 18 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 18 Q C 1.581 177.509 176.000 -0.119 0.000 0.977 18 Q CA 1.668 57.381 55.803 -0.150 0.000 0.850 18 Q CB 0.142 28.793 28.738 -0.145 0.000 0.901 18 Q HN 0.402 nan 8.270 nan 0.000 0.429 19 D N -0.550 119.799 120.400 -0.085 0.000 2.144 19 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 19 D C 1.724 177.978 176.300 -0.077 0.000 0.978 19 D CA 1.513 55.470 54.000 -0.072 0.000 0.833 19 D CB -0.210 40.562 40.800 -0.046 0.000 0.961 19 D HN 0.253 nan 8.370 nan 0.000 0.470 20 T N 1.120 115.633 114.554 -0.068 0.000 2.746 20 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 20 T C 2.208 176.863 174.700 -0.074 0.000 1.039 20 T CA 0.469 62.533 62.100 -0.060 0.000 1.142 20 T CB -0.220 68.622 68.868 -0.044 0.000 0.866 20 T HN 0.128 nan 8.240 nan 0.000 0.444 21 L N 0.666 121.830 121.223 -0.098 0.000 2.046 21 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 21 L C 2.705 179.449 176.870 -0.210 0.000 1.077 21 L CA 1.514 56.280 54.840 -0.124 0.000 0.747 21 L CB -0.508 41.471 42.059 -0.133 0.000 0.896 21 L HN 0.363 nan 8.230 nan 0.000 0.432 22 E N -0.528 119.513 120.200 -0.265 0.000 2.204 22 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 22 E C 2.239 178.717 176.600 -0.203 0.000 0.989 22 E CA 0.943 57.086 56.400 -0.428 0.000 0.824 22 E CB -0.022 29.499 29.700 -0.299 0.000 0.756 22 E HN 0.511 nan 8.360 nan 0.000 0.477 23 M N 0.173 119.713 119.600 -0.101 0.000 2.319 23 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 23 M C 1.347 177.646 176.300 -0.002 0.000 1.068 23 M CA 0.919 56.198 55.300 -0.035 0.000 1.118 23 M CB 0.198 32.776 32.600 -0.037 0.000 1.395 23 M HN 0.065 nan 8.290 nan 0.000 0.435 24 L N 0.798 122.010 121.223 -0.017 0.000 2.715 24 L HA 0.099 4.439 4.340 -0.000 0.000 0.238 24 L C 0.119 176.996 176.870 0.011 0.000 1.212 24 L CA -0.273 54.590 54.840 0.038 0.000 1.017 24 L CB -0.779 41.303 42.059 0.039 0.000 1.269 24 L HN 0.393 nan 8.230 nan 0.000 0.452 25 N N 1.402 120.100 118.700 -0.002 0.000 2.708 25 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 25 N C -0.128 175.410 175.510 0.046 0.000 1.097 25 N CA 1.032 54.117 53.050 0.059 0.000 0.710 25 N CB -0.826 37.724 38.487 0.104 0.000 1.032 25 N HN 0.476 nan 8.380 nan 0.000 0.551 26 I N -0.076 120.402 120.570 -0.154 0.000 2.411 26 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 26 I C 0.299 176.221 176.117 -0.325 0.000 1.012 26 I CA -0.581 60.678 61.300 -0.067 0.000 1.119 26 I CB 0.704 38.710 38.000 0.009 0.000 1.261 26 I HN -0.020 nan 8.210 nan 0.000 0.448 27 H N 5.435 124.433 119.070 -0.120 0.000 2.755 27 H HA 0.415 4.971 4.556 -0.000 0.000 0.273 27 H C -0.581 174.320 175.328 -0.712 0.000 1.055 27 H CA -0.112 55.703 56.048 -0.388 0.000 1.191 27 H CB 0.253 29.739 29.762 -0.460 0.000 1.536 27 H HN 0.486 nan 8.280 nan 0.000 0.529 28 H N -0.838 118.040 119.070 -0.321 0.000 2.980 28 H HA 0.253 4.809 4.556 -0.000 0.000 0.367 28 H C -0.399 174.778 175.328 -0.253 0.000 1.206 28 H CA -0.984 54.812 56.048 -0.420 0.000 1.126 28 H CB 1.664 30.948 29.762 -0.797 0.000 1.838 28 H HN -0.134 nan 8.280 nan 0.000 0.552 29 V N 2.496 122.423 119.914 0.022 0.000 2.763 29 V HA -0.099 4.021 4.120 -0.000 0.000 0.306 29 V C 0.624 176.785 176.094 0.113 0.000 1.059 29 V CA 0.432 62.769 62.300 0.062 0.000 1.138 29 V CB 0.118 31.977 31.823 0.061 0.000 0.940 29 V HN 0.893 nan 8.190 nan 0.000 0.489 30 N N 0.982 119.769 118.700 0.146 0.000 2.965 30 N HA -0.175 4.565 4.740 -0.000 0.000 0.232 30 N C 0.144 175.811 175.510 0.262 0.000 0.913 30 N CA 1.063 54.217 53.050 0.175 0.000 0.981 30 N CB -1.468 37.101 38.487 0.136 0.000 1.077 30 N HN 0.895 nan 8.380 nan 0.000 0.589 31 H N -0.360 118.758 119.070 0.081 0.000 2.610 31 H HA 0.421 4.977 4.556 -0.000 0.000 0.336 31 H C 0.112 175.470 175.328 0.051 0.000 1.087 31 H CA -0.028 56.066 56.048 0.076 0.000 1.405 31 H CB 1.480 31.308 29.762 0.110 0.000 1.460 31 H HN 0.279 nan 8.280 nan 0.000 0.538 32 C N 3.393 122.741 119.300 0.079 0.000 2.561 32 C HA 0.578 5.038 4.460 -0.000 0.000 0.319 32 C C 0.090 175.091 174.990 0.019 0.000 1.198 32 C CA -0.104 58.941 59.018 0.044 0.000 1.665 32 C CB 1.509 29.260 27.740 0.018 0.000 2.258 32 C HN 0.854 nan 8.230 nan 0.000 0.493 33 T N 3.953 118.518 114.554 0.018 0.000 2.896 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 33 T C -1.545 173.145 174.700 -0.017 0.000 1.108 33 T CA -0.455 61.645 62.100 -0.000 0.000 1.004 33 T CB 1.060 69.934 68.868 0.011 0.000 1.159 33 T HN 0.683 nan 8.240 nan 0.000 0.499 34 L N 3.242 124.438 121.223 -0.044 0.000 2.280 34 L HA 0.716 5.056 4.340 -0.000 0.000 0.287 34 L C -0.283 176.503 176.870 -0.141 0.000 1.023 34 L CA -1.041 53.757 54.840 -0.070 0.000 0.819 34 L CB 1.521 43.536 42.059 -0.073 0.000 1.212 34 L HN 0.336 nan 8.230 nan 0.000 0.420 35 V N 6.074 125.886 119.914 -0.169 0.000 2.448 35 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 35 V C -2.318 173.540 176.094 -0.393 0.000 1.025 35 V CA -2.150 59.923 62.300 -0.379 0.000 0.859 35 V CB 2.389 34.026 31.823 -0.311 0.000 0.988 35 V HN 0.472 nan 8.190 nan 0.000 0.431 36 P HA 0.207 nan 4.420 nan 0.000 0.271 36 P C -0.907 176.256 177.300 -0.229 0.000 1.218 36 P CA 0.023 62.922 63.100 -0.336 0.000 0.780 36 P CB 0.381 31.917 31.700 -0.273 0.000 0.901 37 E N 1.316 121.429 120.200 -0.145 0.000 1.924 37 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 37 E C -0.351 176.259 176.600 0.017 0.000 1.088 37 E CA -0.067 56.291 56.400 -0.071 0.000 0.909 37 E CB 0.057 29.661 29.700 -0.160 0.000 1.112 37 E HN 0.386 nan 8.360 nan 0.000 0.425 38 T N 0.883 115.502 114.554 0.108 0.000 2.926 38 T HA 0.102 4.452 4.350 -0.000 0.000 0.289 38 T C 0.641 175.398 174.700 0.095 0.000 1.054 38 T CA -0.828 61.340 62.100 0.114 0.000 1.015 38 T CB 1.539 70.516 68.868 0.182 0.000 1.167 38 T HN 0.184 nan 8.240 nan 0.000 0.526 39 D N 1.055 121.487 120.400 0.053 0.000 2.104 39 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 39 D C 2.191 178.500 176.300 0.016 0.000 0.994 39 D CA 1.498 55.516 54.000 0.031 0.000 0.830 39 D CB -0.395 40.413 40.800 0.013 0.000 0.959 39 D HN 0.572 nan 8.370 nan 0.000 0.452 40 A N 0.011 122.823 122.820 -0.013 0.000 1.858 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 40 A C 2.177 179.703 177.584 -0.096 0.000 1.190 40 A CA 1.184 53.168 52.037 -0.088 0.000 0.617 40 A CB -1.232 17.665 19.000 -0.171 0.000 0.827 40 A HN 0.299 nan 8.150 nan 0.000 0.443 41 Y N -0.791 119.497 120.300 -0.021 0.000 2.333 41 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 41 Y C 2.679 178.556 175.900 -0.038 0.000 1.144 41 Y CA 1.536 59.619 58.100 -0.029 0.000 1.228 41 Y CB -0.059 38.388 38.460 -0.022 0.000 0.985 41 Y HN 0.263 nan 8.280 nan 0.000 0.542 42 R N -0.108 120.467 120.500 0.126 0.000 2.092 42 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 42 R C 2.474 178.779 176.300 0.009 0.000 1.119 42 R CA 1.150 57.287 56.100 0.062 0.000 0.970 42 R CB -0.614 29.726 30.300 0.066 0.000 0.864 42 R HN 0.406 nan 8.270 nan 0.000 0.440 43 G N 0.572 109.373 108.800 0.001 0.000 2.422 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 43 G C 1.418 176.299 174.900 -0.033 0.000 1.146 43 G CA 0.659 45.748 45.100 -0.019 0.000 0.769 43 G HN 0.220 nan 8.290 nan 0.000 0.547 44 M N 0.634 120.216 119.600 -0.030 0.000 2.132 44 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 44 M C 2.805 179.068 176.300 -0.062 0.000 1.065 44 M CA 1.472 56.752 55.300 -0.033 0.000 1.122 44 M CB -0.375 32.219 32.600 -0.009 0.000 1.365 44 M HN 0.246 nan 8.290 nan 0.000 0.411 45 V N -1.946 117.900 119.914 -0.114 0.000 2.667 45 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 45 V C 2.314 178.247 176.094 -0.268 0.000 1.065 45 V CA 1.447 63.577 62.300 -0.284 0.000 1.083 45 V CB -1.411 30.063 31.823 -0.581 0.000 0.692 45 V HN 0.330 nan 8.190 nan 0.000 0.468 46 A N 0.506 123.234 122.820 -0.153 0.000 1.933 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 46 A C 2.389 179.953 177.584 -0.033 0.000 1.175 46 A CA 2.128 54.123 52.037 -0.069 0.000 0.628 46 A CB -0.574 18.409 19.000 -0.028 0.000 0.814 46 A HN 0.622 nan 8.150 nan 0.000 0.444 47 K N -0.515 119.866 120.400 -0.032 0.000 2.103 47 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 47 K C 1.396 178.023 176.600 0.046 0.000 1.052 47 K CA 1.333 57.618 56.287 -0.003 0.000 0.945 47 K CB -0.064 32.428 32.500 -0.013 0.000 0.722 47 K HN 0.241 nan 8.250 nan 0.000 0.443 48 V N 2.023 121.954 119.914 0.030 0.000 3.541 48 V HA -0.138 3.982 4.120 -0.000 0.000 0.267 48 V C 1.890 178.060 176.094 0.127 0.000 1.213 48 V CA 0.695 63.059 62.300 0.108 0.000 1.149 48 V CB -0.578 31.265 31.823 0.033 0.000 0.822 48 V HN 0.473 nan 8.190 nan 0.000 0.462 49 N N 1.682 120.411 118.700 0.049 0.000 2.171 49 N HA -0.298 4.442 4.740 -0.000 0.000 0.200 49 N C 1.221 176.767 175.510 0.061 0.000 0.991 49 N CA 2.400 55.511 53.050 0.102 0.000 0.906 49 N CB -0.079 38.461 38.487 0.089 0.000 1.060 49 N HN 0.540 nan 8.380 nan 0.000 0.510 50 D N -1.308 119.033 120.400 -0.098 0.000 2.363 50 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 50 D C 0.480 176.423 176.300 -0.593 0.000 0.994 50 D CA 0.522 54.293 54.000 -0.381 0.000 0.890 50 D CB -0.106 40.341 40.800 -0.588 0.000 0.906 50 D HN 0.426 nan 8.370 nan 0.000 0.530 51 F N 0.078 120.042 119.950 0.024 0.000 2.729 51 F HA 0.214 4.741 4.527 -0.000 0.000 0.315 51 F C 0.484 176.302 175.800 0.031 0.000 1.102 51 F CA -0.358 57.652 58.000 0.017 0.000 1.204 51 F CB 0.987 39.991 39.000 0.008 0.000 1.052 51 F HN -0.286 nan 8.300 nan 0.000 0.551 52 V N -0.142 119.879 119.914 0.179 0.000 3.156 52 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 52 V C -1.297 174.905 176.094 0.180 0.000 1.208 52 V CA -0.976 61.426 62.300 0.170 0.000 1.063 52 V CB 2.200 34.122 31.823 0.166 0.000 1.098 52 V HN -0.076 nan 8.190 nan 0.000 0.452 53 A N 2.272 125.188 122.820 0.159 0.000 2.385 53 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 53 A C -1.149 176.464 177.584 0.047 0.000 1.094 53 A CA -0.364 51.697 52.037 0.040 0.000 0.729 53 A CB 0.906 19.832 19.000 -0.124 0.000 1.194 53 A HN 1.333 nan 8.150 nan 0.000 0.442 54 F N 0.684 120.543 119.950 -0.152 0.000 2.650 54 F HA 0.987 5.514 4.527 0.000 0.000 0.320 54 F C 0.202 175.894 175.800 -0.180 0.000 1.091 54 F CA -0.469 57.432 58.000 -0.166 0.000 0.962 54 F CB 1.462 40.374 39.000 -0.147 0.000 1.363 54 F HN 1.353 nan 8.300 nan 0.000 0.482 55 G N 0.387 109.154 108.800 -0.054 0.000 2.339 55 G HA2 0.270 4.230 3.960 -0.000 0.000 0.302 55 G HA3 0.270 4.230 3.960 -0.000 0.000 0.302 55 G C -2.355 172.683 174.900 0.229 0.000 1.425 55 G CA -1.025 44.027 45.100 -0.081 0.000 0.899 55 G HN 1.059 nan 8.290 nan 0.000 0.619 56 E N 1.424 121.834 120.200 0.350 0.000 2.223 56 E HA 0.472 4.822 4.350 -0.000 0.000 0.282 56 E C -1.974 174.681 176.600 0.092 0.000 1.046 56 E CA -1.713 54.822 56.400 0.225 0.000 0.857 56 E CB 1.311 31.101 29.700 0.151 0.000 1.055 56 E HN 0.263 nan 8.360 nan 0.000 0.409 57 P HA 0.054 nan 4.420 nan 0.000 0.278 57 P C -0.729 176.582 177.300 0.019 0.000 1.258 57 P CA -0.555 62.561 63.100 0.027 0.000 0.811 57 P CB 1.255 32.963 31.700 0.014 0.000 1.063 58 S N -0.026 115.685 115.700 0.018 0.000 2.592 58 S HA 0.068 4.538 4.470 -0.000 0.000 0.271 58 S C 1.454 176.066 174.600 0.019 0.000 1.326 58 S CA -0.262 57.950 58.200 0.020 0.000 1.024 58 S CB 0.912 64.125 63.200 0.021 0.000 0.921 58 S HN 0.544 nan 8.310 nan 0.000 0.527 59 Q N 1.161 120.980 119.800 0.031 0.000 2.112 59 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 59 Q C 1.809 177.827 176.000 0.031 0.000 0.987 59 Q CA 2.324 58.151 55.803 0.041 0.000 0.858 59 Q CB -0.306 28.480 28.738 0.080 0.000 0.905 59 Q HN 0.904 nan 8.270 nan 0.000 0.420 60 E N -0.729 119.488 120.200 0.028 0.000 2.021 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 60 E C 2.102 178.709 176.600 0.012 0.000 1.015 60 E CA 1.859 58.271 56.400 0.020 0.000 0.824 60 E CB -0.266 29.445 29.700 0.017 0.000 0.762 60 E HN 0.431 nan 8.360 nan 0.000 0.454 61 T N 1.886 116.446 114.554 0.010 0.000 2.665 61 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 61 T C 1.862 176.561 174.700 -0.000 0.000 1.035 61 T CA 1.217 63.320 62.100 0.005 0.000 1.151 61 T CB -0.348 68.524 68.868 0.006 0.000 0.862 61 T HN 0.027 nan 8.240 nan 0.000 0.438 62 L N 1.262 122.485 121.223 -0.000 0.000 2.046 62 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 62 L C 2.304 179.167 176.870 -0.011 0.000 1.077 62 L CA 1.788 56.622 54.840 -0.010 0.000 0.747 62 L CB -0.685 41.365 42.059 -0.014 0.000 0.896 62 L HN 0.279 nan 8.230 nan 0.000 0.432 63 E N -1.363 118.837 120.200 -0.001 0.000 2.077 63 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 63 E C 1.944 178.542 176.600 -0.003 0.000 0.989 63 E CA 1.707 58.109 56.400 0.002 0.000 0.800 63 E CB -0.170 29.539 29.700 0.014 0.000 0.746 63 E HN 0.534 nan 8.360 nan 0.000 0.452 64 T N 0.630 115.182 114.554 -0.004 0.000 2.708 64 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 64 T C 2.059 176.749 174.700 -0.016 0.000 1.037 64 T CA 1.045 63.141 62.100 -0.008 0.000 1.146 64 T CB -0.224 68.640 68.868 -0.007 0.000 0.865 64 T HN -0.021 nan 8.240 nan 0.000 0.435 65 V N 1.269 121.173 119.914 -0.018 0.000 2.358 65 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 65 V C 2.471 178.543 176.094 -0.037 0.000 1.047 65 V CA 1.352 63.638 62.300 -0.025 0.000 1.035 65 V CB -0.563 31.248 31.823 -0.020 0.000 0.658 65 V HN 0.428 nan 8.190 nan 0.000 0.452 66 L N -0.221 120.979 121.223 -0.037 0.000 2.046 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 66 L C 2.721 179.556 176.870 -0.058 0.000 1.077 66 L CA 1.621 56.431 54.840 -0.052 0.000 0.747 66 L CB -0.767 41.267 42.059 -0.041 0.000 0.896 66 L HN 0.377 nan 8.230 nan 0.000 0.432 67 A N -0.995 121.803 122.820 -0.037 0.000 1.877 67 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 67 A C 2.430 179.985 177.584 -0.047 0.000 1.186 67 A CA 2.560 54.578 52.037 -0.033 0.000 0.620 67 A CB -0.924 18.068 19.000 -0.013 0.000 0.822 67 A HN 0.381 nan 8.150 nan 0.000 0.443 68 T N -2.154 112.374 114.554 -0.043 0.000 2.896 68 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 68 T C 1.705 176.372 174.700 -0.055 0.000 1.050 68 T CA 1.148 63.221 62.100 -0.045 0.000 1.140 68 T CB -0.126 68.719 68.868 -0.037 0.000 0.877 68 T HN 0.342 nan 8.240 nan 0.000 0.457 69 R N 0.356 120.818 120.500 -0.063 0.000 2.476 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.276 69 R C 0.534 176.770 176.300 -0.106 0.000 0.941 69 R CA -0.026 56.030 56.100 -0.074 0.000 1.088 69 R CB -0.020 30.246 30.300 -0.057 0.000 1.216 69 R HN 0.354 nan 8.270 nan 0.000 0.533 70 A N 1.486 124.232 122.820 -0.124 0.000 2.351 70 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 70 A C -0.252 177.194 177.584 -0.230 0.000 1.087 70 A CA 0.008 51.947 52.037 -0.164 0.000 0.798 70 A CB 0.638 19.539 19.000 -0.165 0.000 1.033 70 A HN 0.143 nan 8.150 nan 0.000 0.488 71 E N 1.152 121.204 120.200 -0.247 0.000 2.416 71 E HA 0.451 4.801 4.350 -0.000 0.000 0.273 71 E C -2.757 173.643 176.600 -0.334 0.000 0.935 71 E CA -1.891 54.335 56.400 -0.290 0.000 0.784 71 E CB 1.922 31.516 29.700 -0.177 0.000 1.301 71 E HN 0.416 nan 8.360 nan 0.000 0.454 72 P HA 0.028 nan 4.420 nan 0.000 0.277 72 P C 0.414 177.672 177.300 -0.071 0.000 1.276 72 P CA -0.471 62.496 63.100 -0.222 0.000 0.788 72 P CB 0.545 32.209 31.700 -0.062 0.000 1.114 73 L N -0.612 120.620 121.223 0.014 0.000 2.265 73 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 73 L C 0.509 177.385 176.870 0.010 0.000 1.117 73 L CA 1.885 56.736 54.840 0.018 0.000 0.782 73 L CB -0.900 41.187 42.059 0.045 0.000 0.914 73 L HN 0.395 nan 8.230 nan 0.000 0.441 74 E N -1.997 118.211 120.200 0.014 0.000 2.321 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 74 E C -0.262 176.345 176.600 0.011 0.000 0.902 74 E CA -0.142 56.265 56.400 0.011 0.000 0.758 74 E CB 1.749 31.462 29.700 0.023 0.000 1.213 74 E HN 0.026 nan 8.360 nan 0.000 0.426 75 G N 2.101 110.901 108.800 0.000 0.000 2.661 75 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.685 75 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.685 75 G C -0.544 174.341 174.900 -0.025 0.000 1.298 75 G CA -0.399 44.702 45.100 0.002 0.000 0.855 75 G HN 0.632 nan 8.290 nan 0.000 0.560 76 D N 0.499 120.889 120.400 -0.017 0.000 2.339 76 D HA 0.462 5.102 4.640 -0.000 0.000 0.217 76 D C 1.578 177.848 176.300 -0.050 0.000 1.050 76 D CA 0.692 54.670 54.000 -0.036 0.000 0.856 76 D CB 0.379 41.169 40.800 -0.016 0.000 0.922 76 D HN 1.042 nan 8.370 nan 0.000 0.518 77 A N 1.200 124.002 122.820 -0.030 0.000 2.591 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.244 77 A C -0.011 177.468 177.584 -0.175 0.000 1.031 77 A CA 0.155 52.183 52.037 -0.014 0.000 0.767 77 A CB 0.035 19.118 19.000 0.138 0.000 0.942 77 A HN 0.001 nan 8.150 nan 0.000 0.514 78 D N 1.560 121.909 120.400 -0.085 0.000 2.417 78 D HA 0.307 4.947 4.640 -0.000 0.000 0.250 78 D C -0.026 176.138 176.300 -0.227 0.000 1.166 78 D CA 0.260 54.188 54.000 -0.121 0.000 0.881 78 D CB 0.975 41.765 40.800 -0.017 0.000 1.164 78 D HN 0.184 nan 8.370 nan 0.000 0.467 79 V N 4.324 124.044 119.914 -0.324 0.000 2.267 79 V HA 0.140 4.260 4.120 -0.000 0.000 0.254 79 V C 0.006 176.077 176.094 -0.040 0.000 1.144 79 V CA -0.461 61.630 62.300 -0.349 0.000 0.992 79 V CB -0.206 31.327 31.823 -0.484 0.000 1.199 79 V HN 0.493 nan 8.190 nan 0.000 0.493 80 D N 1.124 121.593 120.400 0.115 0.000 2.592 80 D HA 0.276 4.916 4.640 -0.000 0.000 0.259 80 D C 0.791 177.204 176.300 0.189 0.000 1.144 80 D CA -0.871 53.201 54.000 0.121 0.000 1.080 80 D CB 0.736 41.598 40.800 0.103 0.000 1.225 80 D HN 0.061 nan 8.370 nan 0.000 0.619 81 D N -0.283 120.198 120.400 0.135 0.000 2.106 81 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 81 D C 1.483 177.873 176.300 0.151 0.000 0.997 81 D CA 1.438 55.517 54.000 0.132 0.000 0.834 81 D CB -0.022 40.830 40.800 0.087 0.000 0.956 81 D HN 0.713 nan 8.370 nan 0.000 0.448 82 E N -0.359 119.923 120.200 0.136 0.000 2.085 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 82 E C 2.090 178.773 176.600 0.139 0.000 0.994 82 E CA 1.009 57.473 56.400 0.106 0.000 0.801 82 E CB -0.178 29.576 29.700 0.090 0.000 0.743 82 E HN 0.366 nan 8.360 nan 0.000 0.453 83 W N 0.395 121.745 121.300 0.083 0.000 2.378 83 W HA -0.210 4.450 4.660 0.000 0.000 0.313 83 W C 2.118 178.753 176.519 0.192 0.000 1.197 83 W CA 1.726 59.173 57.345 0.170 0.000 1.304 83 W CB -0.345 29.203 29.460 0.147 0.000 1.148 83 W HN -0.088 nan 8.180 nan 0.000 0.494 84 V N 1.381 121.628 119.914 0.555 0.000 2.324 84 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 84 V C 2.425 178.634 176.094 0.192 0.000 1.060 84 V CA 2.227 64.789 62.300 0.437 0.000 1.042 84 V CB -1.986 30.032 31.823 0.325 0.000 0.650 84 V HN 0.362 nan 8.190 nan 0.000 0.450 85 A N -0.268 122.617 122.820 0.108 0.000 1.908 85 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 85 A C 2.133 179.655 177.584 -0.104 0.000 1.181 85 A CA 1.950 53.996 52.037 0.016 0.000 0.627 85 A CB -0.456 18.550 19.000 0.010 0.000 0.818 85 A HN 0.651 nan 8.150 nan 0.000 0.445 86 E N -1.788 118.266 120.200 -0.243 0.000 2.489 86 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 86 E C 0.923 177.078 176.600 -0.742 0.000 1.057 86 E CA 0.388 56.503 56.400 -0.475 0.000 0.866 86 E CB 0.053 29.413 29.700 -0.566 0.000 0.916 86 E HN 0.754 nan 8.360 nan 0.000 0.500 87 H N -1.172 117.672 119.070 -0.376 0.000 3.067 87 H HA 0.160 4.716 4.556 -0.000 0.000 0.241 87 H C 0.726 175.962 175.328 -0.153 0.000 0.961 87 H CA 0.406 56.209 56.048 -0.407 0.000 1.123 87 H CB 0.778 29.963 29.762 -0.961 0.000 1.448 87 H HN -0.039 nan 8.280 nan 0.000 0.457 88 T N 1.565 116.171 114.554 0.087 0.000 2.862 88 T HA 0.100 4.450 4.350 -0.000 0.000 0.276 88 T C 0.568 175.326 174.700 0.096 0.000 0.974 88 T CA -0.452 61.774 62.100 0.209 0.000 0.966 88 T CB 1.140 70.247 68.868 0.399 0.000 1.072 88 T HN 0.054 nan 8.240 nan 0.000 0.538 89 D N 0.157 120.584 120.400 0.045 0.000 2.352 89 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 89 D C -0.562 175.267 176.300 -0.785 0.000 1.148 89 D CA 0.383 54.179 54.000 -0.339 0.000 0.844 89 D CB -0.172 40.385 40.800 -0.405 0.000 0.933 89 D HN 0.411 nan 8.370 nan 0.000 0.507 90 Y N -0.480 119.852 120.300 0.052 0.000 2.662 90 Y HA 0.273 4.823 4.550 0.000 0.000 0.335 90 Y C 1.168 177.092 175.900 0.041 0.000 1.066 90 Y CA -1.148 56.985 58.100 0.056 0.000 1.116 90 Y CB 1.094 39.604 38.460 0.082 0.000 1.308 90 Y HN -0.330 nan 8.280 nan 0.000 0.502 91 D N -0.394 120.106 120.400 0.166 0.000 2.355 91 D HA 0.057 4.697 4.640 -0.000 0.000 0.206 91 D C -0.376 175.992 176.300 0.113 0.000 1.010 91 D CA 1.018 55.074 54.000 0.095 0.000 0.875 91 D CB 0.328 41.163 40.800 0.057 0.000 0.966 91 D HN 0.656 nan 8.370 nan 0.000 0.512 92 D N -1.192 119.300 120.400 0.154 0.000 2.692 92 D HA 0.111 4.751 4.640 -0.000 0.000 0.303 92 D C 1.037 177.417 176.300 0.133 0.000 1.278 92 D CA -0.683 53.394 54.000 0.128 0.000 0.852 92 D CB 0.608 41.459 40.800 0.086 0.000 1.375 92 D HN -0.188 nan 8.370 nan 0.000 0.453 93 I N 0.283 120.913 120.570 0.101 0.000 2.194 93 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 93 I C 2.192 178.337 176.117 0.046 0.000 1.093 93 I CA 1.598 62.939 61.300 0.069 0.000 1.355 93 I CB -0.347 37.683 38.000 0.051 0.000 1.046 93 I HN 0.311 nan 8.210 nan 0.000 0.413 94 S N 0.782 116.516 115.700 0.058 0.000 2.370 94 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 94 S C 2.133 176.788 174.600 0.092 0.000 1.033 94 S CA 1.470 59.708 58.200 0.064 0.000 1.011 94 S CB -0.848 62.383 63.200 0.053 0.000 0.852 94 S HN 0.672 nan 8.310 nan 0.000 0.457 95 G N 1.526 110.394 108.800 0.113 0.000 2.418 95 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 95 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 95 G C 1.383 176.259 174.900 -0.040 0.000 1.158 95 G CA 0.936 46.155 45.100 0.198 0.000 0.771 95 G HN 0.406 nan 8.290 nan 0.000 0.545 96 L N 1.393 122.483 121.223 -0.222 0.000 2.005 96 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 96 L C 3.105 179.800 176.870 -0.291 0.000 1.072 96 L CA 2.177 56.686 54.840 -0.551 0.000 0.744 96 L CB -0.998 40.917 42.059 -0.239 0.000 0.895 96 L HN 0.230 nan 8.230 nan 0.000 0.433 97 A N -0.877 121.880 122.820 -0.105 0.000 1.917 97 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 97 A C 2.311 179.875 177.584 -0.034 0.000 1.182 97 A CA 2.204 54.209 52.037 -0.052 0.000 0.633 97 A CB -1.303 17.699 19.000 0.004 0.000 0.819 97 A HN 0.581 nan 8.150 nan 0.000 0.448 98 F N 0.777 120.668 119.950 -0.098 0.000 2.113 98 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 98 F C 2.522 178.281 175.800 -0.068 0.000 1.103 98 F CA 1.248 59.214 58.000 -0.057 0.000 1.248 98 F CB -0.487 38.505 39.000 -0.013 0.000 0.999 98 F HN 0.240 nan 8.300 nan 0.000 0.475 99 A N 0.570 123.308 122.820 -0.136 0.000 1.933 99 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 99 A C 2.289 179.742 177.584 -0.218 0.000 1.175 99 A CA 1.685 53.620 52.037 -0.171 0.000 0.628 99 A CB -1.128 17.786 19.000 -0.145 0.000 0.814 99 A HN 0.506 nan 8.150 nan 0.000 0.444 100 L N -0.834 120.257 121.223 -0.219 0.000 1.994 100 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 100 L C 2.615 179.371 176.870 -0.190 0.000 1.071 100 L CA 1.265 56.002 54.840 -0.171 0.000 0.745 100 L CB -0.638 41.336 42.059 -0.142 0.000 0.892 100 L HN 0.361 nan 8.230 nan 0.000 0.431 101 L N -0.258 120.829 121.223 -0.226 0.000 2.012 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 101 L C 2.692 179.392 176.870 -0.282 0.000 1.073 101 L CA 1.692 56.392 54.840 -0.233 0.000 0.748 101 L CB -0.540 41.385 42.059 -0.224 0.000 0.891 101 L HN 0.384 nan 8.230 nan 0.000 0.431 102 S N -1.186 114.260 115.700 -0.423 0.000 2.603 102 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 102 S C 0.519 174.996 174.600 -0.205 0.000 0.972 102 S CA 0.123 58.101 58.200 -0.369 0.000 0.935 102 S CB -0.334 62.523 63.200 -0.571 0.000 0.769 102 S HN 0.486 nan 8.310 nan 0.000 0.536 103 E N -0.114 119.978 120.200 -0.179 0.000 2.271 103 E HA -0.207 4.143 4.350 -0.000 0.000 0.223 103 E C 0.256 176.819 176.600 -0.062 0.000 1.223 103 E CA 0.582 56.914 56.400 -0.113 0.000 0.704 103 E CB -1.276 28.363 29.700 -0.102 0.000 1.194 103 E HN 0.517 nan 8.360 nan 0.000 0.375 104 E N -0.424 119.749 120.200 -0.045 0.000 2.340 104 E HA 0.139 4.489 4.350 -0.000 0.000 0.198 104 E C 0.402 177.035 176.600 0.055 0.000 0.961 104 E CA 1.088 57.501 56.400 0.023 0.000 0.905 104 E CB 0.925 30.667 29.700 0.070 0.000 0.884 104 E HN 0.218 nan 8.360 nan 0.000 0.491 105 T N -1.521 113.055 114.554 0.036 0.000 2.787 105 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 105 T C -1.300 173.407 174.700 0.011 0.000 1.221 105 T CA -0.292 61.844 62.100 0.059 0.000 1.006 105 T CB 1.161 70.117 68.868 0.145 0.000 1.328 105 T HN 0.090 nan 8.240 nan 0.000 0.509 106 T N 0.415 114.987 114.554 0.029 0.000 2.916 106 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 106 T C 1.501 176.216 174.700 0.024 0.000 1.055 106 T CA -0.906 61.199 62.100 0.008 0.000 1.009 106 T CB 1.066 69.945 68.868 0.018 0.000 1.118 106 T HN 0.451 nan 8.240 nan 0.000 0.497 107 L N 0.012 121.239 121.223 0.006 0.000 2.127 107 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 107 L C 3.117 180.016 176.870 0.047 0.000 1.089 107 L CA 1.296 56.146 54.840 0.017 0.000 0.757 107 L CB -0.445 41.608 42.059 -0.011 0.000 0.899 107 L HN 0.729 nan 8.230 nan 0.000 0.434 108 R N 0.167 120.694 120.500 0.045 0.000 2.066 108 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 108 R C 2.183 178.528 176.300 0.075 0.000 1.131 108 R CA 1.343 57.477 56.100 0.057 0.000 0.955 108 R CB -0.063 30.268 30.300 0.052 0.000 0.851 108 R HN 0.343 nan 8.270 nan 0.000 0.432 109 E N -0.188 120.057 120.200 0.076 0.000 2.209 109 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 109 E C 1.173 177.842 176.600 0.116 0.000 0.993 109 E CA 0.852 57.305 56.400 0.087 0.000 0.819 109 E CB 0.200 29.953 29.700 0.088 0.000 0.745 109 E HN 0.304 nan 8.360 nan 0.000 0.477 110 Q N -0.857 119.026 119.800 0.139 0.000 2.246 110 Q HA 0.123 4.463 4.340 -0.000 0.000 0.202 110 Q C 0.825 176.962 176.000 0.229 0.000 0.883 110 Q CA 0.515 56.435 55.803 0.195 0.000 0.952 110 Q CB 1.077 29.955 28.738 0.233 0.000 1.078 110 Q HN 0.358 nan 8.270 nan 0.000 0.493 111 G N 1.049 109.952 108.800 0.171 0.000 2.176 111 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 111 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 111 G C -0.142 174.877 174.900 0.198 0.000 1.024 111 G CA 0.156 45.365 45.100 0.181 0.000 0.755 111 G HN 0.314 nan 8.290 nan 0.000 0.507 112 L N 0.445 121.742 121.223 0.123 0.000 2.334 112 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 112 L C 1.100 177.966 176.870 -0.007 0.000 1.014 112 L CA -0.779 54.068 54.840 0.011 0.000 0.815 112 L CB 1.927 43.975 42.059 -0.019 0.000 1.268 112 L HN 0.210 nan 8.230 nan 0.000 0.428 113 S N 2.447 118.119 115.700 -0.047 0.000 2.552 113 S HA 0.108 4.578 4.470 -0.000 0.000 0.289 113 S C -1.645 172.943 174.600 -0.020 0.000 1.304 113 S CA -0.830 57.354 58.200 -0.027 0.000 1.063 113 S CB 0.761 63.932 63.200 -0.047 0.000 0.848 113 S HN 0.395 nan 8.310 nan 0.000 0.499 114 P HA 0.051 nan 4.420 nan 0.000 0.225 114 P C -0.158 177.144 177.300 0.003 0.000 1.148 114 P CA 0.819 63.927 63.100 0.013 0.000 0.779 114 P CB 0.024 31.749 31.700 0.043 0.000 0.780 115 T N 0.291 114.841 114.554 -0.005 0.000 2.859 115 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 115 T C -0.174 174.466 174.700 -0.100 0.000 1.005 115 T CA -0.541 61.541 62.100 -0.031 0.000 1.025 115 T CB 1.184 70.055 68.868 0.005 0.000 0.977 115 T HN -0.185 nan 8.240 nan 0.000 0.458 116 L N 3.377 124.533 121.223 -0.112 0.000 2.301 116 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 116 L C 0.539 177.294 176.870 -0.193 0.000 1.022 116 L CA -0.710 54.055 54.840 -0.125 0.000 0.854 116 L CB 0.676 42.691 42.059 -0.075 0.000 1.226 116 L HN 0.441 nan 8.230 nan 0.000 0.429 117 R N 4.501 124.831 120.500 -0.283 0.000 2.441 117 R HA 0.300 4.640 4.340 -0.000 0.000 0.300 117 R C -0.415 175.818 176.300 -0.112 0.000 1.284 117 R CA -0.193 55.680 56.100 -0.378 0.000 1.069 117 R CB -0.140 29.940 30.300 -0.367 0.000 1.087 117 R HN 0.529 nan 8.270 nan 0.000 0.519 118 L N 1.355 122.559 121.223 -0.031 0.000 2.466 118 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 118 L C 0.772 177.698 176.870 0.094 0.000 1.189 118 L CA -0.575 54.291 54.840 0.042 0.000 0.813 118 L CB 0.213 42.304 42.059 0.053 0.000 1.118 118 L HN 0.498 nan 8.230 nan 0.000 0.471 119 H N 0.962 120.035 119.070 0.006 0.000 2.482 119 H HA 0.294 4.850 4.556 -0.000 0.000 0.344 119 H C -2.380 172.957 175.328 0.014 0.000 1.151 119 H CA -1.580 54.473 56.048 0.008 0.000 1.300 119 H CB 1.545 31.305 29.762 -0.004 0.000 1.494 119 H HN 0.276 nan 8.280 nan 0.000 0.542 120 P HA 0.003 nan 4.420 nan 0.000 0.266 120 P C -2.567 174.815 177.300 0.138 0.000 1.195 120 P CA -0.820 62.259 63.100 -0.035 0.000 0.768 120 P CB 0.146 31.744 31.700 -0.170 0.000 0.838 121 P HA 0.000 nan 4.420 nan 0.000 0.262 121 P C -0.453 176.877 177.300 0.051 0.000 1.199 121 P CA 0.448 63.587 63.100 0.066 0.000 0.763 121 P CB 0.468 32.196 31.700 0.047 0.000 0.790 122 R N 2.678 123.216 120.500 0.064 0.000 2.449 122 R HA 0.335 4.675 4.340 -0.000 0.000 0.296 122 R C 1.552 177.865 176.300 0.021 0.000 1.047 122 R CA 0.678 56.803 56.100 0.041 0.000 1.018 122 R CB -0.316 29.993 30.300 0.015 0.000 0.962 122 R HN 0.812 nan 8.270 nan 0.000 0.428 123 G N 1.481 110.288 108.800 0.012 0.000 2.176 123 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 123 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 123 G C 0.528 175.428 174.900 -0.000 0.000 0.979 123 G CA -0.080 45.025 45.100 0.008 0.000 0.641 123 G HN 1.230 nan 8.290 nan 0.000 0.530 124 G N -0.506 108.280 108.800 -0.023 0.000 2.755 124 G HA2 0.224 4.184 3.960 -0.000 0.000 0.686 124 G HA3 0.224 4.184 3.960 -0.000 0.000 0.686 124 G C 0.014 174.909 174.900 -0.008 0.000 1.427 124 G CA 0.477 45.527 45.100 -0.082 0.000 0.873 124 G HN 2.076 nan 8.290 nan 0.000 0.580 125 H N -0.613 118.482 119.070 0.041 0.000 2.437 125 H HA 0.553 5.109 4.556 -0.000 0.000 0.338 125 H C 0.159 175.514 175.328 0.044 0.000 1.495 125 H CA -0.106 55.970 56.048 0.047 0.000 1.453 125 H CB 1.125 30.920 29.762 0.054 0.000 1.707 125 H HN 0.329 nan 8.280 nan 0.000 0.655 126 D N -0.516 120.032 120.400 0.247 0.000 2.336 126 D HA 0.185 4.825 4.640 -0.000 0.000 0.229 126 D C 0.673 177.033 176.300 0.100 0.000 1.061 126 D CA 1.130 55.208 54.000 0.130 0.000 0.875 126 D CB 0.006 40.843 40.800 0.061 0.000 0.904 126 D HN 0.824 nan 8.370 nan 0.000 0.525 127 G N 0.082 108.940 108.800 0.096 0.000 2.906 127 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G C 0.189 174.979 174.900 -0.184 0.000 1.170 127 G CA -0.385 44.724 45.100 0.014 0.000 0.775 127 G HN 0.219 nan 8.290 nan 0.000 0.630 128 V N -1.556 118.262 119.914 -0.160 0.000 3.170 128 V HA 0.489 4.609 4.120 -0.000 0.000 0.354 128 V C 1.220 177.228 176.094 -0.143 0.000 1.350 128 V CA 0.723 62.924 62.300 -0.166 0.000 1.244 128 V CB -0.077 31.682 31.823 -0.107 0.000 1.222 128 V HN 0.672 nan 8.190 nan 0.000 0.478 129 K N -0.587 119.699 120.400 -0.190 0.000 2.440 129 K HA 0.351 4.671 4.320 -0.000 0.000 0.207 129 K C -0.226 175.999 176.600 -0.625 0.000 1.112 129 K CA -0.136 55.933 56.287 -0.364 0.000 1.036 129 K CB 0.624 32.892 32.500 -0.387 0.000 0.935 129 K HN 0.543 nan 8.250 nan 0.000 0.564 130 H N 0.132 119.158 119.070 -0.073 0.000 2.895 130 H HA 0.289 4.845 4.556 -0.000 0.000 0.373 130 H C -2.664 172.609 175.328 -0.092 0.000 1.174 130 H CA -2.057 53.946 56.048 -0.075 0.000 1.144 130 H CB 2.076 31.803 29.762 -0.059 0.000 1.793 130 H HN -0.123 nan 8.280 nan 0.000 0.551 131 P HA 0.054 nan 4.420 nan 0.000 0.279 131 P C 0.935 178.182 177.300 -0.088 0.000 1.282 131 P CA -0.397 62.676 63.100 -0.045 0.000 0.788 131 P CB 1.545 33.217 31.700 -0.047 0.000 1.139 132 V N 0.727 120.530 119.914 -0.185 0.000 2.295 132 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 132 V C 2.489 178.482 176.094 -0.167 0.000 1.049 132 V CA 2.056 64.201 62.300 -0.259 0.000 1.024 132 V CB -1.294 30.250 31.823 -0.466 0.000 0.648 132 V HN 0.583 nan 8.190 nan 0.000 0.447 133 K N -0.071 120.248 120.400 -0.136 0.000 2.281 133 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 133 K C 1.562 178.109 176.600 -0.088 0.000 1.046 133 K CA 1.278 57.505 56.287 -0.101 0.000 0.938 133 K CB -0.125 32.326 32.500 -0.082 0.000 0.737 133 K HN 0.579 nan 8.250 nan 0.000 0.458 134 E N -0.483 119.666 120.200 -0.085 0.000 2.465 134 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 134 E C 0.491 177.020 176.600 -0.118 0.000 1.028 134 E CA 0.080 56.414 56.400 -0.111 0.000 0.899 134 E CB 0.746 30.371 29.700 -0.125 0.000 1.032 134 E HN 0.447 nan 8.360 nan 0.000 0.468 135 G N 1.065 109.813 108.800 -0.086 0.000 2.157 135 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 135 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 135 G C 0.567 175.450 174.900 -0.029 0.000 0.979 135 G CA -0.111 44.950 45.100 -0.065 0.000 0.650 135 G HN 0.490 nan 8.290 nan 0.000 0.529 136 G N -1.276 107.516 108.800 -0.013 0.000 2.531 136 G HA2 0.509 4.469 3.960 -0.000 0.000 0.253 136 G HA3 0.509 4.469 3.960 -0.000 0.000 0.253 136 G C 0.510 175.386 174.900 -0.039 0.000 1.439 136 G CA 0.791 45.902 45.100 0.018 0.000 1.056 136 G HN 0.520 nan 8.290 nan 0.000 0.555 137 Q N -1.711 118.057 119.800 -0.053 0.000 2.140 137 Q HA 0.334 4.674 4.340 -0.000 0.000 0.227 137 Q C 0.181 176.220 176.000 0.065 0.000 0.798 137 Q CA -0.087 55.713 55.803 -0.005 0.000 0.987 137 Q CB 0.142 28.834 28.738 -0.077 0.000 1.161 137 Q HN 0.410 nan 8.270 nan 0.000 0.480 138 L N -0.077 121.139 121.223 -0.012 0.000 2.399 138 L HA 0.756 5.096 4.340 -0.000 0.000 0.266 138 L C 0.885 177.771 176.870 0.026 0.000 1.114 138 L CA -0.005 54.846 54.840 0.018 0.000 0.804 138 L CB 1.064 43.086 42.059 -0.061 0.000 1.146 138 L HN 0.287 nan 8.230 nan 0.000 0.451 139 G N 1.514 110.374 108.800 0.101 0.000 2.587 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 139 G C -0.660 174.051 174.900 -0.315 0.000 1.327 139 G CA -0.446 44.685 45.100 0.051 0.000 0.898 139 G HN 0.747 nan 8.290 nan 0.000 0.551 140 K N 0.455 120.399 120.400 -0.760 0.000 2.382 140 K HA 0.440 4.760 4.320 -0.000 0.000 0.275 140 K C 0.291 176.603 176.600 -0.480 0.000 1.009 140 K CA -0.025 55.533 56.287 -1.213 0.000 0.970 140 K CB 0.074 32.102 32.500 -0.787 0.000 0.934 140 K HN 0.618 nan 8.250 nan 0.000 0.479 141 H N 1.284 120.016 119.070 -0.564 0.000 2.855 141 H HA 0.153 4.709 4.556 -0.000 0.000 0.363 141 H C -0.852 174.366 175.328 -0.184 0.000 1.185 141 H CA -1.127 54.751 56.048 -0.283 0.000 1.174 141 H CB 1.685 31.322 29.762 -0.208 0.000 1.857 141 H HN 0.638 nan 8.280 nan 0.000 0.565 142 D N 0.107 120.515 120.400 0.013 0.000 2.339 142 D HA 0.033 4.673 4.640 -0.000 0.000 0.245 142 D C 0.831 177.151 176.300 0.033 0.000 1.115 142 D CA 0.093 54.096 54.000 0.005 0.000 0.917 142 D CB 1.464 42.260 40.800 -0.007 0.000 1.192 142 D HN 0.454 nan 8.370 nan 0.000 0.428 143 T N 1.009 115.582 114.554 0.030 0.000 2.849 143 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 143 T C 1.527 176.245 174.700 0.029 0.000 1.066 143 T CA 1.063 63.184 62.100 0.035 0.000 1.130 143 T CB 0.090 68.978 68.868 0.034 0.000 0.864 143 T HN 0.468 nan 8.240 nan 0.000 0.481 144 E N 0.275 120.490 120.200 0.025 0.000 2.122 144 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 144 E C 2.477 179.097 176.600 0.034 0.000 0.977 144 E CA 0.693 57.107 56.400 0.023 0.000 0.820 144 E CB -0.244 29.466 29.700 0.016 0.000 0.770 144 E HN 0.510 nan 8.360 nan 0.000 0.462 145 G N 1.885 110.714 108.800 0.048 0.000 2.404 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 145 G C 1.589 176.564 174.900 0.126 0.000 1.174 145 G CA 0.274 45.431 45.100 0.095 0.000 0.780 145 G HN 0.200 nan 8.290 nan 0.000 0.537 146 I N 1.572 122.185 120.570 0.073 0.000 2.226 146 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 146 I C 2.204 178.311 176.117 -0.017 0.000 1.100 146 I CA 1.350 62.626 61.300 -0.040 0.000 1.374 146 I CB -0.644 37.325 38.000 -0.051 0.000 1.057 146 I HN 0.102 nan 8.210 nan 0.000 0.413 147 D N 0.945 121.351 120.400 0.010 0.000 2.104 147 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 147 D C 1.770 178.079 176.300 0.015 0.000 0.994 147 D CA 1.296 55.303 54.000 0.010 0.000 0.830 147 D CB -0.357 40.452 40.800 0.015 0.000 0.959 147 D HN 0.332 nan 8.370 nan 0.000 0.452 148 D N 0.022 120.438 120.400 0.026 0.000 2.158 148 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 148 D C 2.162 178.483 176.300 0.034 0.000 0.995 148 D CA 0.460 54.479 54.000 0.031 0.000 0.846 148 D CB -0.237 40.588 40.800 0.042 0.000 0.941 148 D HN 0.171 nan 8.370 nan 0.000 0.456 149 L N 0.542 121.784 121.223 0.032 0.000 2.007 149 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 149 L C 2.326 179.208 176.870 0.020 0.000 1.073 149 L CA 1.213 56.071 54.840 0.030 0.000 0.744 149 L CB -0.633 41.423 42.059 -0.006 0.000 0.898 149 L HN -0.045 nan 8.230 nan 0.000 0.435 150 L N -0.530 120.693 121.223 -0.000 0.000 2.042 150 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 150 L C 2.500 179.375 176.870 0.009 0.000 1.076 150 L CA 1.690 56.532 54.840 0.003 0.000 0.749 150 L CB -0.633 41.422 42.059 -0.007 0.000 0.893 150 L HN 0.365 nan 8.230 nan 0.000 0.432 151 E N -0.147 120.057 120.200 0.008 0.000 2.150 151 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 151 E C 2.226 178.829 176.600 0.005 0.000 0.985 151 E CA 0.998 57.400 56.400 0.004 0.000 0.814 151 E CB -0.127 29.575 29.700 0.004 0.000 0.752 151 E HN 0.501 nan 8.360 nan 0.000 0.466 152 A N 0.497 123.328 122.820 0.018 0.000 2.066 152 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 152 A C 1.687 179.294 177.584 0.038 0.000 1.157 152 A CA 0.790 52.842 52.037 0.025 0.000 0.670 152 A CB -0.069 18.955 19.000 0.039 0.000 0.804 152 A HN 0.134 nan 8.150 nan 0.000 0.453 153 M N 0.009 119.637 119.600 0.045 0.000 2.866 153 M HA 0.205 4.685 4.480 -0.000 0.000 0.319 153 M C 0.387 176.718 176.300 0.051 0.000 1.244 153 M CA -0.273 55.074 55.300 0.078 0.000 0.974 153 M CB 0.079 32.727 32.600 0.080 0.000 1.291 153 M HN 0.248 nan 8.290 nan 0.000 0.513 154 R N 0.000 120.499 120.500 -0.001 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 154 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535