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 3exj_1_A DATA FIRST_RESID 98 DATA SEQUENCE KTYQGNYGFH LGFLQSGTAK SVMCTYSPPL NKLFCQLAKT CPVQLWVSAT DATA SEQUENCE PPAGSRVRAM AIYKKSQHMT EVVRRCPHHE RCSDGDGLAP PQHLIRVEGN DATA SEQUENCE LYPEYLEDRQ TFRHSVVVPY EPPEAGSEYT TIHYKYMCNS SCMGGMNRRP DATA SEQUENCE ILTIITLEDS SGNLLGRDSF EVRVCACPGR DRRTEEENFR KKEV 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 98 K HA 0.000 nan 4.320 nan 0.000 0.191 98 K C 0.000 176.730 176.600 0.216 0.000 0.988 98 K CA 0.000 56.359 56.287 0.119 0.000 0.838 98 K CB 0.000 32.556 32.500 0.094 0.000 1.064 99 T N 2.488 117.163 114.554 0.202 0.000 2.853 99 T HA 0.622 4.972 4.350 -0.001 0.000 0.317 99 T C -0.975 173.901 174.700 0.293 0.000 1.059 99 T CA -0.411 61.826 62.100 0.229 0.000 0.954 99 T CB -0.313 68.643 68.868 0.146 0.000 0.994 99 T HN 0.593 nan 8.240 nan 0.000 0.479 100 Y N 0.576 120.941 120.300 0.109 0.000 2.457 100 Y HA 0.489 5.038 4.550 -0.002 0.000 0.343 100 Y C 0.604 176.598 175.900 0.156 0.000 0.994 100 Y CA -1.476 56.685 58.100 0.102 0.000 1.031 100 Y CB 1.158 39.668 38.460 0.082 0.000 1.246 100 Y HN 0.346 nan 8.280 nan 0.000 0.449 101 Q N 3.359 123.167 119.800 0.015 0.000 2.378 101 Q HA 0.262 4.602 4.340 -0.001 0.000 0.205 101 Q C 1.093 177.073 176.000 -0.034 0.000 0.954 101 Q CA 0.852 56.659 55.803 0.007 0.000 0.901 101 Q CB 0.071 28.850 28.738 0.069 0.000 0.981 101 Q HN 1.209 nan 8.270 nan 0.000 0.483 102 G N 1.628 110.415 108.800 -0.022 0.000 2.598 102 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 102 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 102 G C 0.070 174.990 174.900 0.034 0.000 1.302 102 G CA 0.005 45.152 45.100 0.078 0.000 0.903 102 G HN 0.317 nan 8.290 nan 0.000 0.575 103 N N -0.165 118.490 118.700 -0.075 0.000 2.398 103 N HA 0.122 4.862 4.740 -0.001 0.000 0.188 103 N C 0.923 176.087 175.510 -0.577 0.000 1.122 103 N CA 0.934 53.778 53.050 -0.343 0.000 0.866 103 N CB 0.085 38.266 38.487 -0.510 0.000 0.970 103 N HN 0.537 nan 8.380 nan 0.000 0.462 104 Y N -0.599 119.715 120.300 0.024 0.000 2.612 104 Y HA 0.338 4.887 4.550 -0.001 0.000 0.250 104 Y C 1.354 177.311 175.900 0.094 0.000 1.175 104 Y CA -0.609 57.509 58.100 0.030 0.000 1.205 104 Y CB 0.216 38.657 38.460 -0.032 0.000 1.201 104 Y HN -0.044 nan 8.280 nan 0.000 0.532 105 G N 1.331 110.239 108.800 0.180 0.000 2.366 105 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.299 105 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.299 105 G C -0.184 174.914 174.900 0.330 0.000 1.020 105 G CA 0.013 45.238 45.100 0.209 0.000 1.026 105 G HN 0.351 nan 8.290 nan 0.000 0.512 106 F N 3.454 123.484 119.950 0.134 0.000 2.427 106 F HA 0.651 5.177 4.527 -0.002 0.000 0.352 106 F C 0.725 176.627 175.800 0.171 0.000 1.100 106 F CA -0.384 57.679 58.000 0.104 0.000 1.191 106 F CB 0.638 39.632 39.000 -0.009 0.000 1.128 106 F HN 0.552 nan 8.300 nan 0.000 0.533 107 H N 4.987 123.591 119.070 -0.776 0.000 2.987 107 H HA 0.413 4.969 4.556 -0.001 0.000 0.316 107 H C -1.844 173.104 175.328 -0.634 0.000 1.380 107 H CA -1.196 54.461 56.048 -0.652 0.000 1.160 107 H CB 0.601 30.182 29.762 -0.301 0.000 1.865 107 H HN 0.651 nan 8.280 nan 0.000 0.521 108 L N 0.477 121.428 121.223 -0.453 0.000 2.387 108 L HA 0.740 5.079 4.340 -0.001 0.000 0.266 108 L C 0.888 177.472 176.870 -0.477 0.000 1.059 108 L CA -0.460 54.099 54.840 -0.468 0.000 0.801 108 L CB 1.613 43.404 42.059 -0.445 0.000 1.223 108 L HN 0.897 nan 8.230 nan 0.000 0.456 109 G N -0.017 108.403 108.800 -0.633 0.000 2.660 109 G HA2 0.733 4.692 3.960 -0.001 0.000 0.294 109 G HA3 0.733 4.692 3.960 -0.001 0.000 0.294 109 G C -1.786 172.522 174.900 -0.986 0.000 1.369 109 G CA -0.329 44.444 45.100 -0.546 0.000 0.912 109 G HN 0.236 nan 8.290 nan 0.000 0.479 110 F N -0.370 119.340 119.950 -0.400 0.000 2.588 110 F HA 0.522 5.048 4.527 -0.002 0.000 0.314 110 F C 0.151 175.832 175.800 -0.198 0.000 1.069 110 F CA -1.101 56.667 58.000 -0.386 0.000 0.931 110 F CB 1.966 40.554 39.000 -0.687 0.000 1.260 110 F HN 0.493 nan 8.300 nan 0.000 0.465 111 L N 0.108 121.359 121.223 0.046 0.000 2.514 111 L HA 0.262 4.601 4.340 -0.001 0.000 0.280 111 L C 0.002 176.936 176.870 0.107 0.000 1.223 111 L CA -0.457 54.417 54.840 0.058 0.000 0.864 111 L CB -0.319 41.787 42.059 0.078 0.000 1.118 111 L HN 0.609 nan 8.230 nan 0.000 0.494 112 Q N 1.463 121.319 119.800 0.093 0.000 2.492 112 Q HA 0.308 4.647 4.340 -0.001 0.000 0.238 112 Q C 0.555 176.609 176.000 0.091 0.000 1.045 112 Q CA 0.006 55.867 55.803 0.097 0.000 0.934 112 Q CB 0.460 29.248 28.738 0.084 0.000 1.276 112 Q HN 0.974 nan 8.270 nan 0.000 0.521 113 S N -0.516 115.231 115.700 0.079 0.000 2.617 113 S HA 0.451 4.920 4.470 -0.001 0.000 0.259 113 S C 0.837 175.468 174.600 0.051 0.000 1.301 113 S CA -0.157 58.080 58.200 0.061 0.000 0.984 113 S CB 0.720 63.945 63.200 0.042 0.000 0.954 113 S HN 1.111 nan 8.310 nan 0.000 0.572 114 G N -0.131 108.694 108.800 0.041 0.000 2.203 114 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.231 114 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.231 114 G C -0.053 174.871 174.900 0.040 0.000 1.058 114 G CA 0.036 45.157 45.100 0.036 0.000 0.781 114 G HN 1.020 nan 8.290 nan 0.000 0.496 115 T N -0.656 113.925 114.554 0.045 0.000 2.900 115 T HA 0.682 5.032 4.350 -0.001 0.000 0.295 115 T C 1.486 176.212 174.700 0.043 0.000 1.044 115 T CA 0.367 62.495 62.100 0.047 0.000 0.995 115 T CB 1.710 70.613 68.868 0.058 0.000 1.072 115 T HN 1.127 nan 8.240 nan 0.000 0.473 116 A N 1.774 124.617 122.820 0.038 0.000 2.032 116 A HA -0.008 4.311 4.320 -0.001 0.000 0.221 116 A C 2.375 179.984 177.584 0.042 0.000 1.165 116 A CA 2.336 54.393 52.037 0.035 0.000 0.645 116 A CB -0.999 18.018 19.000 0.029 0.000 0.807 116 A HN 0.917 nan 8.150 nan 0.000 0.453 117 K N 0.179 120.610 120.400 0.051 0.000 2.147 117 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 117 K C 2.205 178.849 176.600 0.073 0.000 1.049 117 K CA 2.030 58.356 56.287 0.064 0.000 0.936 117 K CB -1.525 31.020 32.500 0.076 0.000 0.722 117 K HN 1.059 nan 8.250 nan 0.000 0.446 118 S N 0.587 116.328 115.700 0.068 0.000 2.407 118 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 118 S C 2.099 176.734 174.600 0.059 0.000 1.036 118 S CA 1.516 59.756 58.200 0.067 0.000 1.013 118 S CB -0.778 62.452 63.200 0.050 0.000 0.820 118 S HN 0.332 nan 8.310 nan 0.000 0.476 119 V N 1.872 121.817 119.914 0.050 0.000 2.343 119 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 119 V C 2.546 178.676 176.094 0.060 0.000 1.051 119 V CA 1.970 64.297 62.300 0.044 0.000 1.036 119 V CB -0.694 31.151 31.823 0.037 0.000 0.654 119 V HN 0.543 nan 8.190 nan 0.000 0.451 120 M N -1.649 117.994 119.600 0.071 0.000 2.501 120 M HA 0.212 4.692 4.480 -0.001 0.000 0.261 120 M C 0.718 177.086 176.300 0.114 0.000 1.129 120 M CA 0.487 55.838 55.300 0.085 0.000 1.126 120 M CB -0.678 31.970 32.600 0.080 0.000 1.359 120 M HN 0.470 nan 8.290 nan 0.000 0.471 121 C N 1.025 120.398 119.300 0.123 0.000 2.727 121 C HA 0.632 5.092 4.460 -0.001 0.000 0.369 121 C C -0.602 174.480 174.990 0.155 0.000 1.067 121 C CA -0.298 58.814 59.018 0.157 0.000 1.273 121 C CB 0.799 28.646 27.740 0.179 0.000 1.778 121 C HN 0.482 nan 8.230 nan 0.000 0.467 122 T N 4.929 119.588 114.554 0.174 0.000 2.928 122 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 122 T C -1.396 173.425 174.700 0.202 0.000 1.000 122 T CA -0.169 62.021 62.100 0.150 0.000 0.989 122 T CB 0.836 69.742 68.868 0.064 0.000 1.005 122 T HN 0.707 nan 8.240 nan 0.000 0.442 123 Y N 3.717 124.021 120.300 0.007 0.000 2.310 123 Y HA 0.633 5.182 4.550 -0.002 0.000 0.326 123 Y C 0.120 175.970 175.900 -0.083 0.000 1.151 123 Y CA -0.559 57.469 58.100 -0.120 0.000 1.195 123 Y CB 1.495 39.748 38.460 -0.345 0.000 1.210 123 Y HN 0.544 nan 8.280 nan 0.000 0.483 124 S N 7.654 122.851 115.700 -0.839 0.000 2.520 124 S HA 0.386 4.855 4.470 -0.001 0.000 0.324 124 S C -2.128 171.876 174.600 -0.994 0.000 1.069 124 S CA -1.756 56.054 58.200 -0.649 0.000 1.121 124 S CB 0.968 64.020 63.200 -0.247 0.000 0.971 124 S HN 0.630 nan 8.310 nan 0.000 0.463 125 P HA -0.054 nan 4.420 nan 0.000 0.214 125 P C -1.350 175.791 177.300 -0.265 0.000 1.163 125 P CA 1.091 63.973 63.100 -0.363 0.000 0.883 125 P CB -0.613 31.035 31.700 -0.087 0.000 0.788 126 P HA -0.105 nan 4.420 nan 0.000 0.219 126 P C 0.842 177.842 177.300 -0.499 0.000 1.146 126 P CA 1.413 64.372 63.100 -0.234 0.000 0.808 126 P CB -0.177 31.463 31.700 -0.099 0.000 0.779 127 L N -1.017 119.916 121.223 -0.484 0.000 2.693 127 L HA 0.243 4.582 4.340 -0.001 0.000 0.235 127 L C 0.829 177.534 176.870 -0.275 0.000 1.127 127 L CA -0.204 54.370 54.840 -0.444 0.000 0.914 127 L CB -1.735 40.115 42.059 -0.347 0.000 1.193 127 L HN 0.105 nan 8.230 nan 0.000 0.502 128 N N 1.418 119.943 118.700 -0.292 0.000 2.699 128 N HA -0.268 4.471 4.740 -0.001 0.000 0.256 128 N C 0.068 175.533 175.510 -0.074 0.000 0.993 128 N CA 0.466 53.445 53.050 -0.119 0.000 0.759 128 N CB -0.315 38.205 38.487 0.053 0.000 0.906 128 N HN 0.374 nan 8.380 nan 0.000 0.541 129 K N 1.399 121.634 120.400 -0.276 0.000 2.482 129 K HA 0.398 4.718 4.320 -0.001 0.000 0.251 129 K C -1.260 175.247 176.600 -0.155 0.000 0.936 129 K CA -0.791 55.394 56.287 -0.170 0.000 0.791 129 K CB 1.177 33.532 32.500 -0.241 0.000 1.213 129 K HN 0.156 nan 8.250 nan 0.000 0.428 130 L N 4.784 125.986 121.223 -0.034 0.000 2.289 130 L HA 0.513 4.852 4.340 -0.001 0.000 0.285 130 L C -1.590 175.176 176.870 -0.173 0.000 1.049 130 L CA 0.016 54.891 54.840 0.058 0.000 0.804 130 L CB 0.485 42.668 42.059 0.207 0.000 1.195 130 L HN 0.503 nan 8.230 nan 0.000 0.428 131 F N 4.900 124.843 119.950 -0.012 0.000 2.402 131 F HA 0.566 5.092 4.527 -0.001 0.000 0.355 131 F C 0.293 176.099 175.800 0.010 0.000 1.123 131 F CA -0.540 57.446 58.000 -0.023 0.000 1.021 131 F CB 1.128 40.108 39.000 -0.034 0.000 1.160 131 F HN 0.662 nan 8.300 nan 0.000 0.451 132 C N 1.119 120.480 119.300 0.102 0.000 3.171 132 C HA 0.723 5.182 4.460 -0.001 0.000 0.308 132 C C -0.759 174.285 174.990 0.090 0.000 1.334 132 C CA -1.079 58.007 59.018 0.113 0.000 1.473 132 C CB 1.411 29.228 27.740 0.128 0.000 1.866 132 C HN 0.806 nan 8.230 nan 0.000 0.465 133 Q N 0.696 120.559 119.800 0.104 0.000 2.221 133 Q HA 0.479 4.818 4.340 -0.001 0.000 0.242 133 Q C -0.410 175.645 176.000 0.093 0.000 0.940 133 Q CA -0.604 55.251 55.803 0.086 0.000 0.896 133 Q CB 1.564 30.349 28.738 0.079 0.000 1.226 133 Q HN 0.764 nan 8.270 nan 0.000 0.463 134 L N 1.280 122.542 121.223 0.066 0.000 2.499 134 L HA 0.039 4.379 4.340 -0.001 0.000 0.273 134 L C 0.438 177.340 176.870 0.054 0.000 1.195 134 L CA 0.859 55.728 54.840 0.047 0.000 0.882 134 L CB 0.156 42.206 42.059 -0.015 0.000 1.133 134 L HN 1.030 nan 8.230 nan 0.000 0.483 135 A N 2.843 125.704 122.820 0.068 0.000 2.979 135 A HA -0.191 4.128 4.320 -0.001 0.000 0.260 135 A C 0.345 177.975 177.584 0.077 0.000 1.282 135 A CA 1.150 53.223 52.037 0.060 0.000 0.971 135 A CB -1.675 17.340 19.000 0.024 0.000 1.124 135 A HN 0.623 nan 8.150 nan 0.000 0.826 136 K N 1.535 122.000 120.400 0.108 0.000 2.172 136 K HA 0.453 4.772 4.320 -0.001 0.000 0.276 136 K C 0.620 177.305 176.600 0.142 0.000 1.013 136 K CA 0.428 56.779 56.287 0.105 0.000 0.913 136 K CB 1.088 33.651 32.500 0.105 0.000 1.055 136 K HN 0.685 nan 8.250 nan 0.000 0.461 137 T N -0.926 113.691 114.554 0.105 0.000 2.888 137 T HA 0.150 4.499 4.350 -0.001 0.000 0.301 137 T C 0.293 175.116 174.700 0.204 0.000 1.001 137 T CA -0.563 61.614 62.100 0.129 0.000 1.147 137 T CB -0.230 68.648 68.868 0.016 0.000 0.931 137 T HN 0.410 nan 8.240 nan 0.000 0.541 138 C N 7.223 126.697 119.300 0.291 0.000 2.301 138 C HA 0.530 4.989 4.460 -0.001 0.000 0.323 138 C C -2.083 173.095 174.990 0.314 0.000 1.265 138 C CA -1.510 57.703 59.018 0.325 0.000 1.503 138 C CB 0.862 28.862 27.740 0.434 0.000 2.195 138 C HN 0.737 nan 8.230 nan 0.000 0.477 139 P HA 0.307 nan 4.420 nan 0.000 0.287 139 P C -0.802 176.479 177.300 -0.032 0.000 1.294 139 P CA 0.198 63.349 63.100 0.084 0.000 0.776 139 P CB 1.228 33.013 31.700 0.142 0.000 0.889 140 V N 5.098 124.940 119.914 -0.120 0.000 2.513 140 V HA 0.284 4.403 4.120 -0.001 0.000 0.299 140 V C 0.407 176.320 176.094 -0.301 0.000 1.035 140 V CA -0.552 61.590 62.300 -0.262 0.000 0.889 140 V CB 1.780 33.589 31.823 -0.024 0.000 0.988 140 V HN 0.482 nan 8.190 nan 0.000 0.440 141 Q N 4.336 123.870 119.800 -0.444 0.000 2.256 141 Q HA 0.661 5.000 4.340 -0.001 0.000 0.257 141 Q C -1.272 174.623 176.000 -0.176 0.000 0.936 141 Q CA -0.545 55.067 55.803 -0.319 0.000 0.903 141 Q CB 2.342 30.773 28.738 -0.512 0.000 1.263 141 Q HN 0.568 nan 8.270 nan 0.000 0.440 142 L N 2.268 123.444 121.223 -0.078 0.000 2.287 142 L HA 0.494 4.833 4.340 -0.001 0.000 0.287 142 L C -1.128 175.743 176.870 0.002 0.000 1.022 142 L CA -0.630 54.254 54.840 0.073 0.000 0.814 142 L CB 0.598 42.831 42.059 0.291 0.000 1.217 142 L HN 0.536 nan 8.230 nan 0.000 0.420 143 W N 3.758 124.902 121.300 -0.260 0.000 2.632 143 W HA 0.668 5.327 4.660 -0.002 0.000 0.328 143 W C -0.493 175.977 176.519 -0.082 0.000 1.044 143 W CA -0.711 56.489 57.345 -0.241 0.000 1.225 143 W CB 2.008 31.070 29.460 -0.662 0.000 1.396 143 W HN 0.198 nan 8.180 nan 0.000 0.499 144 V N -0.073 120.012 119.914 0.285 0.000 3.049 144 V HA 0.626 4.745 4.120 -0.001 0.000 0.309 144 V C 0.318 176.564 176.094 0.254 0.000 1.148 144 V CA -0.745 61.724 62.300 0.282 0.000 0.990 144 V CB 1.643 33.593 31.823 0.212 0.000 1.039 144 V HN 0.602 nan 8.190 nan 0.000 0.430 145 S N 0.787 116.628 115.700 0.236 0.000 2.524 145 S HA 0.707 5.176 4.470 -0.001 0.000 0.216 145 S C 0.633 175.322 174.600 0.148 0.000 0.987 145 S CA 0.388 58.698 58.200 0.183 0.000 0.909 145 S CB 0.231 63.520 63.200 0.149 0.000 0.781 145 S HN 2.088 nan 8.310 nan 0.000 0.521 146 A N 0.858 123.788 122.820 0.182 0.000 2.572 146 A HA 0.658 4.977 4.320 -0.001 0.000 0.295 146 A C -0.377 177.333 177.584 0.211 0.000 1.072 146 A CA -0.729 51.419 52.037 0.184 0.000 0.691 146 A CB 0.675 19.777 19.000 0.169 0.000 1.291 146 A HN 0.110 nan 8.150 nan 0.000 0.404 147 T N 4.017 118.654 114.554 0.138 0.000 2.829 147 T HA 0.369 4.719 4.350 -0.001 0.000 0.293 147 T C -2.229 172.428 174.700 -0.072 0.000 0.970 147 T CA 0.260 62.388 62.100 0.047 0.000 1.168 147 T CB -0.088 68.812 68.868 0.053 0.000 0.911 147 T HN 0.431 nan 8.240 nan 0.000 0.535 148 P HA 0.203 nan 4.420 nan 0.000 0.272 148 P C -2.194 174.845 177.300 -0.434 0.000 1.230 148 P CA -1.353 61.248 63.100 -0.833 0.000 0.788 148 P CB -0.249 30.864 31.700 -0.979 0.000 0.949 149 P HA 0.039 nan 4.420 nan 0.000 0.269 149 P C -0.613 176.613 177.300 -0.123 0.000 1.215 149 P CA -0.039 62.965 63.100 -0.160 0.000 0.780 149 P CB 0.311 31.945 31.700 -0.110 0.000 0.898 150 A N 1.809 124.594 122.820 -0.058 0.000 2.561 150 A HA 0.373 4.693 4.320 -0.001 0.000 0.234 150 A C 1.509 179.069 177.584 -0.039 0.000 1.055 150 A CA 0.798 52.815 52.037 -0.033 0.000 0.756 150 A CB -1.446 17.543 19.000 -0.019 0.000 0.986 150 A HN 0.962 nan 8.150 nan 0.000 0.505 151 G N 1.629 110.415 108.800 -0.024 0.000 2.159 151 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.256 151 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.256 151 G C 0.498 175.376 174.900 -0.036 0.000 0.977 151 G CA 0.389 45.473 45.100 -0.027 0.000 0.652 151 G HN 1.163 nan 8.290 nan 0.000 0.531 152 S N -0.287 115.384 115.700 -0.049 0.000 2.584 152 S HA 0.659 5.129 4.470 -0.001 0.000 0.270 152 S C 0.731 175.322 174.600 -0.014 0.000 1.346 152 S CA 0.159 58.306 58.200 -0.089 0.000 1.018 152 S CB 0.967 64.030 63.200 -0.227 0.000 0.899 152 S HN 0.618 nan 8.310 nan 0.000 0.542 153 R N 0.113 120.585 120.500 -0.047 0.000 2.867 153 R HA 0.709 5.048 4.340 -0.001 0.000 0.268 153 R C -1.630 174.650 176.300 -0.033 0.000 1.014 153 R CA -0.731 55.362 56.100 -0.013 0.000 0.946 153 R CB 1.540 31.825 30.300 -0.024 0.000 1.208 153 R HN 0.371 nan 8.270 nan 0.000 0.477 154 V N 1.540 121.459 119.914 0.009 0.000 2.444 154 V HA 0.509 4.629 4.120 -0.001 0.000 0.294 154 V C -0.397 175.728 176.094 0.053 0.000 1.022 154 V CA -0.759 61.555 62.300 0.025 0.000 0.850 154 V CB 1.528 33.414 31.823 0.105 0.000 0.992 154 V HN 0.571 nan 8.190 nan 0.000 0.426 155 R N 3.195 123.721 120.500 0.043 0.000 2.589 155 R HA 0.847 5.186 4.340 -0.001 0.000 0.293 155 R C -0.680 175.656 176.300 0.059 0.000 0.963 155 R CA -0.394 55.733 56.100 0.046 0.000 0.905 155 R CB 1.851 32.160 30.300 0.016 0.000 1.144 155 R HN 0.818 nan 8.270 nan 0.000 0.459 156 A N 4.986 127.822 122.820 0.025 0.000 2.343 156 A HA 0.631 4.950 4.320 -0.001 0.000 0.316 156 A C -1.027 176.508 177.584 -0.082 0.000 1.104 156 A CA -0.752 51.230 52.037 -0.091 0.000 0.768 156 A CB 1.492 20.294 19.000 -0.330 0.000 1.213 156 A HN 0.804 nan 8.150 nan 0.000 0.456 157 M N 2.233 121.775 119.600 -0.098 0.000 2.470 157 M HA 0.685 5.165 4.480 -0.001 0.000 0.285 157 M C -1.328 174.903 176.300 -0.115 0.000 1.213 157 M CA -0.506 54.746 55.300 -0.080 0.000 0.901 157 M CB 2.136 34.707 32.600 -0.048 0.000 1.718 157 M HN 0.949 nan 8.290 nan 0.000 0.469 158 A N 4.747 127.497 122.820 -0.118 0.000 2.330 158 A HA 0.871 5.190 4.320 -0.001 0.000 0.327 158 A C -1.056 176.408 177.584 -0.200 0.000 1.155 158 A CA -0.741 51.202 52.037 -0.156 0.000 0.803 158 A CB 0.699 19.622 19.000 -0.128 0.000 1.208 158 A HN 0.910 nan 8.150 nan 0.000 0.477 159 I N -1.594 118.848 120.570 -0.214 0.000 2.769 159 I HA 0.600 4.769 4.170 -0.001 0.000 0.298 159 I C -1.315 174.670 176.117 -0.219 0.000 1.128 159 I CA -1.085 60.096 61.300 -0.198 0.000 1.031 159 I CB 1.699 39.652 38.000 -0.077 0.000 1.235 159 I HN 0.598 nan 8.210 nan 0.000 0.423 160 Y N 3.146 123.443 120.300 -0.006 0.000 2.425 160 Y HA 0.137 4.686 4.550 -0.002 0.000 0.331 160 Y C 1.612 177.520 175.900 0.013 0.000 1.157 160 Y CA 0.093 58.197 58.100 0.007 0.000 1.372 160 Y CB 1.134 39.625 38.460 0.052 0.000 1.253 160 Y HN 0.670 nan 8.280 nan 0.000 0.536 161 K N 1.810 122.304 120.400 0.156 0.000 2.057 161 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 161 K C 0.130 176.789 176.600 0.098 0.000 1.049 161 K CA 1.084 57.422 56.287 0.085 0.000 0.931 161 K CB 0.132 32.660 32.500 0.047 0.000 0.714 161 K HN 0.376 nan 8.250 nan 0.000 0.440 162 K N 1.228 121.712 120.400 0.140 0.000 2.298 162 K HA 0.001 4.320 4.320 -0.001 0.000 0.280 162 K C 1.068 177.704 176.600 0.059 0.000 1.032 162 K CA 0.301 56.646 56.287 0.096 0.000 0.958 162 K CB 1.607 34.180 32.500 0.121 0.000 0.978 162 K HN 0.243 nan 8.250 nan 0.000 0.472 163 S N 1.510 117.215 115.700 0.009 0.000 2.442 163 S HA -0.228 4.241 4.470 -0.001 0.000 0.236 163 S C 1.680 176.235 174.600 -0.074 0.000 1.007 163 S CA 1.033 59.226 58.200 -0.012 0.000 0.965 163 S CB 0.013 63.203 63.200 -0.017 0.000 0.773 163 S HN 0.561 nan 8.310 nan 0.000 0.504 164 Q N 1.357 121.052 119.800 -0.173 0.000 2.226 164 Q HA -0.089 4.250 4.340 -0.001 0.000 0.204 164 Q C 0.853 176.536 176.000 -0.528 0.000 0.975 164 Q CA 1.810 57.378 55.803 -0.392 0.000 0.866 164 Q CB -0.325 28.061 28.738 -0.587 0.000 0.915 164 Q HN 0.931 nan 8.270 nan 0.000 0.440 165 H N -1.820 117.229 119.070 -0.034 0.000 2.923 165 H HA 0.199 4.753 4.556 -0.003 0.000 0.268 165 H C 1.272 176.647 175.328 0.079 0.000 1.148 165 H CA 0.409 56.417 56.048 -0.066 0.000 1.146 165 H CB 0.039 29.625 29.762 -0.293 0.000 1.607 165 H HN 0.307 nan 8.280 nan 0.000 0.566 166 M N 0.325 120.022 119.600 0.161 0.000 2.267 166 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 166 M C 1.649 178.030 176.300 0.136 0.000 1.063 166 M CA 2.145 57.541 55.300 0.159 0.000 1.090 166 M CB -0.576 32.074 32.600 0.083 0.000 1.392 166 M HN 0.194 nan 8.290 nan 0.000 0.422 167 T N -2.196 112.422 114.554 0.107 0.000 3.067 167 T HA 0.089 4.438 4.350 -0.001 0.000 0.261 167 T C 0.666 175.437 174.700 0.117 0.000 1.110 167 T CA 0.097 62.250 62.100 0.088 0.000 1.113 167 T CB -0.228 68.675 68.868 0.058 0.000 0.917 167 T HN 0.631 nan 8.240 nan 0.000 0.499 168 E N 1.721 122.026 120.200 0.174 0.000 2.290 168 E HA 0.305 4.654 4.350 -0.001 0.000 0.277 168 E C -0.686 176.055 176.600 0.235 0.000 1.035 168 E CA -0.509 56.008 56.400 0.195 0.000 0.873 168 E CB 0.894 30.704 29.700 0.183 0.000 1.029 168 E HN 0.127 nan 8.360 nan 0.000 0.419 169 V N 5.200 125.185 119.914 0.118 0.000 2.540 169 V HA -0.043 4.077 4.120 -0.001 0.000 0.297 169 V C 0.262 176.362 176.094 0.009 0.000 1.024 169 V CA -0.169 62.136 62.300 0.008 0.000 1.105 169 V CB 1.004 32.782 31.823 -0.076 0.000 0.938 169 V HN 0.463 nan 8.190 nan 0.000 0.482 170 V N 7.894 127.721 119.914 -0.145 0.000 2.470 170 V HA 0.387 4.506 4.120 -0.001 0.000 0.276 170 V C 0.508 176.551 176.094 -0.085 0.000 1.040 170 V CA 0.011 62.175 62.300 -0.227 0.000 1.008 170 V CB 0.270 31.813 31.823 -0.466 0.000 0.990 170 V HN 1.071 nan 8.190 nan 0.000 0.477 171 R N 4.146 124.667 120.500 0.034 0.000 2.781 171 R HA 0.670 5.010 4.340 -0.001 0.000 0.269 171 R C -0.795 175.584 176.300 0.132 0.000 1.025 171 R CA -1.217 54.957 56.100 0.122 0.000 0.914 171 R CB 1.716 32.104 30.300 0.147 0.000 1.236 171 R HN 0.430 nan 8.270 nan 0.000 0.465 172 R N 0.327 120.915 120.500 0.148 0.000 2.641 172 R HA 0.184 4.523 4.340 -0.001 0.000 0.269 172 R C 0.434 176.819 176.300 0.142 0.000 1.074 172 R CA -0.166 56.019 56.100 0.142 0.000 1.133 172 R CB 0.331 30.711 30.300 0.133 0.000 1.029 172 R HN 0.790 nan 8.270 nan 0.000 0.488 173 C N 1.016 120.415 119.300 0.164 0.000 2.705 173 C HA 0.213 4.673 4.460 -0.001 0.000 0.365 173 C C -1.125 173.931 174.990 0.110 0.000 1.353 173 C CA -1.532 57.569 59.018 0.139 0.000 2.339 173 C CB 0.380 28.216 27.740 0.161 0.000 2.576 173 C HN 0.608 nan 8.230 nan 0.000 0.716 174 P HA -0.167 nan 4.420 nan 0.000 0.216 174 P C 1.456 178.789 177.300 0.054 0.000 1.150 174 P CA 2.237 65.374 63.100 0.062 0.000 0.843 174 P CB -0.266 31.466 31.700 0.053 0.000 0.787 175 H N -1.076 117.964 119.070 -0.050 0.000 2.276 175 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 175 H C 1.907 177.156 175.328 -0.132 0.000 1.073 175 H CA 1.979 57.948 56.048 -0.131 0.000 1.311 175 H CB -0.970 28.644 29.762 -0.248 0.000 1.379 175 H HN 0.209 nan 8.280 nan 0.000 0.494 176 H N -0.364 118.584 119.070 -0.203 0.000 2.421 176 H HA -0.067 4.488 4.556 -0.001 0.000 0.298 176 H C 2.267 177.507 175.328 -0.147 0.000 1.087 176 H CA 1.115 57.017 56.048 -0.244 0.000 1.330 176 H CB 0.103 29.833 29.762 -0.053 0.000 1.388 176 H HN 0.561 nan 8.280 nan 0.000 0.526 177 E N 1.310 121.527 120.200 0.029 0.000 2.130 177 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 177 E C 1.427 178.009 176.600 -0.029 0.000 0.998 177 E CA 1.004 57.414 56.400 0.017 0.000 0.806 177 E CB 0.113 29.834 29.700 0.035 0.000 0.738 177 E HN 0.473 nan 8.360 nan 0.000 0.459 178 R N -0.558 119.902 120.500 -0.067 0.000 2.334 178 R HA 0.167 4.506 4.340 -0.001 0.000 0.220 178 R C 0.189 176.430 176.300 -0.098 0.000 0.917 178 R CA -0.448 55.611 56.100 -0.069 0.000 1.073 178 R CB 0.179 30.451 30.300 -0.047 0.000 1.056 178 R HN 0.100 nan 8.270 nan 0.000 0.506 179 C N 0.530 119.747 119.300 -0.139 0.000 2.534 179 C HA 0.164 4.623 4.460 -0.001 0.000 0.385 179 C C 1.226 176.184 174.990 -0.053 0.000 1.264 179 C CA -0.250 58.699 59.018 -0.115 0.000 2.342 179 C CB 1.280 28.951 27.740 -0.115 0.000 2.564 179 C HN 0.326 nan 8.230 nan 0.000 0.603 180 S N 1.486 117.166 115.700 -0.033 0.000 3.513 180 S HA 0.078 4.548 4.470 -0.001 0.000 0.209 180 S C 0.432 175.020 174.600 -0.021 0.000 1.446 180 S CA -0.181 58.003 58.200 -0.026 0.000 1.150 180 S CB -0.557 62.631 63.200 -0.019 0.000 1.266 180 S HN 0.874 nan 8.310 nan 0.000 0.502 181 D N -0.113 120.274 120.400 -0.022 0.000 2.402 181 D HA 0.172 4.812 4.640 -0.001 0.000 0.216 181 D C 0.997 177.276 176.300 -0.035 0.000 1.128 181 D CA -0.405 53.585 54.000 -0.018 0.000 0.833 181 D CB -0.270 40.528 40.800 -0.004 0.000 0.971 181 D HN 0.340 nan 8.370 nan 0.000 0.503 182 G N 0.998 109.768 108.800 -0.050 0.000 2.630 182 G HA2 0.211 4.170 3.960 -0.001 0.000 0.236 182 G HA3 0.211 4.170 3.960 -0.001 0.000 0.236 182 G C 0.412 175.271 174.900 -0.069 0.000 1.248 182 G CA -0.080 44.975 45.100 -0.075 0.000 0.844 182 G HN 0.241 nan 8.290 nan 0.000 0.588 183 D N -1.621 118.727 120.400 -0.087 0.000 2.395 183 D HA 0.228 4.868 4.640 -0.001 0.000 0.213 183 D C 1.564 177.820 176.300 -0.074 0.000 1.110 183 D CA 0.483 54.442 54.000 -0.069 0.000 0.835 183 D CB 0.008 40.773 40.800 -0.058 0.000 0.965 183 D HN 1.038 nan 8.370 nan 0.000 0.505 184 G N 0.153 108.900 108.800 -0.088 0.000 2.179 184 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 184 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 184 G C 0.674 175.520 174.900 -0.090 0.000 0.977 184 G CA 0.631 45.684 45.100 -0.079 0.000 0.641 184 G HN 0.322 nan 8.290 nan 0.000 0.533 185 L N -0.464 120.687 121.223 -0.120 0.000 2.586 185 L HA 0.591 4.930 4.340 -0.001 0.000 0.204 185 L C 1.828 178.497 176.870 -0.336 0.000 1.053 185 L CA 1.246 56.020 54.840 -0.110 0.000 0.856 185 L CB -1.404 40.658 42.059 0.006 0.000 1.192 185 L HN 0.546 nan 8.230 nan 0.000 0.484 186 A N 1.871 124.353 122.820 -0.562 0.000 2.409 186 A HA 0.499 4.818 4.320 -0.001 0.000 0.262 186 A C -2.152 175.006 177.584 -0.710 0.000 1.113 186 A CA -0.762 50.593 52.037 -1.138 0.000 0.790 186 A CB -0.490 17.987 19.000 -0.870 0.000 1.046 186 A HN 0.033 nan 8.150 nan 0.000 0.496 187 P HA 0.133 nan 4.420 nan 0.000 0.272 187 P C -1.728 175.376 177.300 -0.325 0.000 1.223 187 P CA -1.154 61.647 63.100 -0.498 0.000 0.784 187 P CB 0.326 31.652 31.700 -0.623 0.000 0.923 188 P HA -0.189 nan 4.420 nan 0.000 0.218 188 P C 0.675 177.961 177.300 -0.023 0.000 1.148 188 P CA 1.696 64.743 63.100 -0.088 0.000 0.822 188 P CB 0.152 31.817 31.700 -0.059 0.000 0.784 189 Q N -1.611 118.193 119.800 0.007 0.000 2.432 189 Q HA 0.029 4.369 4.340 -0.001 0.000 0.205 189 Q C 0.926 177.006 176.000 0.133 0.000 0.945 189 Q CA 0.300 56.160 55.803 0.096 0.000 0.924 189 Q CB -0.704 28.131 28.738 0.162 0.000 1.016 189 Q HN 0.559 nan 8.270 nan 0.000 0.503 190 H N 0.336 119.304 119.070 -0.169 0.000 2.803 190 H HA -0.002 4.553 4.556 -0.002 0.000 0.330 190 H C 0.692 176.029 175.328 0.016 0.000 1.057 190 H CA -0.409 55.580 56.048 -0.099 0.000 1.458 190 H CB 1.279 30.958 29.762 -0.140 0.000 1.470 190 H HN 0.113 nan 8.280 nan 0.000 0.560 191 L N 4.903 126.214 121.223 0.147 0.000 2.095 191 L HA 0.106 4.445 4.340 -0.001 0.000 0.204 191 L C 0.495 177.401 176.870 0.059 0.000 1.080 191 L CA 1.384 56.288 54.840 0.106 0.000 0.759 191 L CB 0.270 42.389 42.059 0.099 0.000 0.914 191 L HN 0.482 nan 8.230 nan 0.000 0.439 192 I N 1.102 121.695 120.570 0.038 0.000 2.331 192 I HA 0.283 4.453 4.170 -0.001 0.000 0.292 192 I C -0.179 176.040 176.117 0.171 0.000 0.998 192 I CA -0.340 60.917 61.300 -0.072 0.000 1.267 192 I CB 0.930 38.818 38.000 -0.186 0.000 1.386 192 I HN 0.109 nan 8.210 nan 0.000 0.476 193 R N 4.623 125.212 120.500 0.148 0.000 2.740 193 R HA 0.690 5.029 4.340 -0.001 0.000 0.282 193 R C -1.217 175.227 176.300 0.239 0.000 0.969 193 R CA -0.928 55.349 56.100 0.295 0.000 0.918 193 R CB 2.791 33.190 30.300 0.165 0.000 1.175 193 R HN 0.305 nan 8.270 nan 0.000 0.464 194 V N 1.942 121.988 119.914 0.219 0.000 2.481 194 V HA 0.216 4.335 4.120 -0.001 0.000 0.286 194 V C -0.013 176.101 176.094 0.034 0.000 1.042 194 V CA -0.475 61.848 62.300 0.038 0.000 0.928 194 V CB 1.588 33.365 31.823 -0.077 0.000 0.986 194 V HN 0.690 nan 8.190 nan 0.000 0.462 195 E N 2.544 122.741 120.200 -0.005 0.000 2.212 195 E HA 0.610 4.959 4.350 -0.001 0.000 0.270 195 E C 0.826 177.420 176.600 -0.010 0.000 0.956 195 E CA 0.443 56.845 56.400 0.004 0.000 0.825 195 E CB 1.518 31.223 29.700 0.009 0.000 1.167 195 E HN 0.877 nan 8.360 nan 0.000 0.400 196 G N 3.078 111.861 108.800 -0.028 0.000 2.184 196 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 196 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 196 G C -0.059 174.812 174.900 -0.047 0.000 0.975 196 G CA 0.307 45.388 45.100 -0.032 0.000 0.642 196 G HN 0.563 nan 8.290 nan 0.000 0.536 197 N N -0.072 118.592 118.700 -0.059 0.000 2.342 197 N HA 0.515 5.254 4.740 -0.001 0.000 0.293 197 N C 1.377 176.806 175.510 -0.135 0.000 1.026 197 N CA -0.629 52.377 53.050 -0.074 0.000 0.857 197 N CB 1.406 39.859 38.487 -0.056 0.000 1.256 197 N HN 0.046 nan 8.380 nan 0.000 0.484 198 L N 2.651 123.716 121.223 -0.264 0.000 2.395 198 L HA 0.048 4.387 4.340 -0.001 0.000 0.218 198 L C 0.003 176.401 176.870 -0.787 0.000 1.130 198 L CA 0.771 55.258 54.840 -0.588 0.000 0.826 198 L CB -0.094 41.427 42.059 -0.897 0.000 0.941 198 L HN 0.566 nan 8.230 nan 0.000 0.451 199 Y N -0.681 119.613 120.300 -0.009 0.000 2.577 199 Y HA 0.299 4.848 4.550 -0.002 0.000 0.307 199 Y C -2.085 173.802 175.900 -0.021 0.000 0.940 199 Y CA -2.229 55.867 58.100 -0.007 0.000 1.132 199 Y CB -0.216 38.235 38.460 -0.016 0.000 1.184 199 Y HN -0.005 nan 8.280 nan 0.000 0.611 200 P HA 0.135 nan 4.420 nan 0.000 0.274 200 P C -0.565 176.703 177.300 -0.054 0.000 1.237 200 P CA -0.176 62.893 63.100 -0.052 0.000 0.793 200 P CB 1.528 33.140 31.700 -0.146 0.000 0.977 201 E N 0.813 120.926 120.200 -0.145 0.000 2.129 201 E HA 0.266 4.615 4.350 -0.001 0.000 0.268 201 E C -1.043 175.451 176.600 -0.177 0.000 0.900 201 E CA -0.431 55.928 56.400 -0.069 0.000 0.755 201 E CB 0.806 30.494 29.700 -0.020 0.000 1.117 201 E HN 0.401 nan 8.360 nan 0.000 0.410 202 Y N 3.127 123.441 120.300 0.024 0.000 2.404 202 Y HA 0.294 4.843 4.550 -0.001 0.000 0.344 202 Y C -0.016 175.947 175.900 0.104 0.000 0.970 202 Y CA -0.427 57.696 58.100 0.038 0.000 1.180 202 Y CB 0.595 38.942 38.460 -0.189 0.000 1.138 202 Y HN 0.284 nan 8.280 nan 0.000 0.510 203 L N 2.910 124.317 121.223 0.307 0.000 2.319 203 L HA 0.623 4.963 4.340 -0.001 0.000 0.267 203 L C -0.481 176.577 176.870 0.313 0.000 1.011 203 L CA -1.013 53.973 54.840 0.243 0.000 0.818 203 L CB 2.284 44.422 42.059 0.131 0.000 1.316 203 L HN 0.483 nan 8.230 nan 0.000 0.432 204 E N 1.344 121.696 120.200 0.255 0.000 2.244 204 E HA 0.099 4.448 4.350 -0.001 0.000 0.260 204 E C -1.418 175.268 176.600 0.144 0.000 0.884 204 E CA -0.634 55.932 56.400 0.278 0.000 0.777 204 E CB 1.524 31.444 29.700 0.367 0.000 1.197 204 E HN 0.562 nan 8.360 nan 0.000 0.416 205 D N 3.396 123.835 120.400 0.064 0.000 2.450 205 D HA -0.023 4.616 4.640 -0.001 0.000 0.247 205 D C 1.215 177.418 176.300 -0.162 0.000 1.162 205 D CA 0.544 54.519 54.000 -0.042 0.000 0.879 205 D CB 0.951 41.705 40.800 -0.078 0.000 1.163 205 D HN 0.691 nan 8.370 nan 0.000 0.472 206 R N 3.548 123.960 120.500 -0.148 0.000 2.249 206 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 206 R C 1.939 177.917 176.300 -0.537 0.000 1.121 206 R CA 1.853 57.822 56.100 -0.217 0.000 0.997 206 R CB -0.715 29.534 30.300 -0.085 0.000 0.867 206 R HN 0.695 nan 8.270 nan 0.000 0.465 207 Q N -1.309 118.180 119.800 -0.518 0.000 2.388 207 Q HA 0.010 4.349 4.340 -0.001 0.000 0.204 207 Q C 2.435 178.025 176.000 -0.683 0.000 0.946 207 Q CA 1.259 56.737 55.803 -0.542 0.000 0.880 207 Q CB 0.592 29.183 28.738 -0.245 0.000 0.997 207 Q HN 0.691 nan 8.270 nan 0.000 0.552 208 T N -2.433 111.861 114.554 -0.433 0.000 3.067 208 T HA 0.012 4.362 4.350 -0.001 0.000 0.257 208 T C 0.368 175.007 174.700 -0.101 0.000 1.105 208 T CA 0.160 62.133 62.100 -0.211 0.000 1.104 208 T CB -0.080 68.732 68.868 -0.094 0.000 0.925 208 T HN 0.254 nan 8.240 nan 0.000 0.498 209 F N 0.510 120.453 119.950 -0.012 0.000 2.914 209 F HA -0.175 4.356 4.527 0.006 0.000 0.304 209 F C 0.612 176.349 175.800 -0.105 0.000 0.712 209 F CA -0.103 57.883 58.000 -0.023 0.000 1.211 209 F CB -2.337 36.650 39.000 -0.022 0.000 1.515 209 F HN 0.248 nan 8.300 nan 0.000 0.350 210 R N 0.566 121.062 120.500 -0.007 0.000 2.594 210 R HA 0.296 4.636 4.340 -0.001 0.000 0.272 210 R C 0.322 176.584 176.300 -0.064 0.000 1.074 210 R CA -0.438 55.597 56.100 -0.109 0.000 1.105 210 R CB 0.433 30.692 30.300 -0.070 0.000 1.008 210 R HN 0.088 nan 8.270 nan 0.000 0.472 211 H N 0.206 119.208 119.070 -0.114 0.000 2.505 211 H HA 0.352 4.907 4.556 -0.002 0.000 0.351 211 H C 0.207 175.449 175.328 -0.143 0.000 1.151 211 H CA -0.614 55.279 56.048 -0.259 0.000 1.339 211 H CB 1.657 30.965 29.762 -0.756 0.000 1.483 211 H HN 0.708 nan 8.280 nan 0.000 0.558 212 S N 0.366 116.128 115.700 0.103 0.000 2.567 212 S HA 0.453 4.922 4.470 -0.001 0.000 0.270 212 S C -1.269 173.393 174.600 0.104 0.000 1.152 212 S CA -0.921 57.324 58.200 0.075 0.000 0.835 212 S CB 1.634 64.859 63.200 0.040 0.000 1.115 212 S HN 0.458 nan 8.310 nan 0.000 0.459 213 V N 1.626 121.545 119.914 0.008 0.000 2.588 213 V HA 0.831 4.950 4.120 -0.001 0.000 0.304 213 V C -1.349 174.689 176.094 -0.093 0.000 1.042 213 V CA -0.442 61.755 62.300 -0.172 0.000 0.877 213 V CB 1.549 33.170 31.823 -0.337 0.000 0.996 213 V HN 1.008 nan 8.190 nan 0.000 0.425 214 V N 6.870 126.707 119.914 -0.128 0.000 2.604 214 V HA 0.757 4.876 4.120 -0.001 0.000 0.305 214 V C -0.280 175.774 176.094 -0.066 0.000 1.043 214 V CA -0.263 62.005 62.300 -0.055 0.000 0.888 214 V CB 1.935 33.739 31.823 -0.032 0.000 0.995 214 V HN 1.002 nan 8.190 nan 0.000 0.429 215 V N 2.683 122.579 119.914 -0.030 0.000 3.040 215 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 215 V C -2.962 173.122 176.094 -0.018 0.000 1.115 215 V CA -2.928 59.352 62.300 -0.034 0.000 0.998 215 V CB 2.057 33.846 31.823 -0.058 0.000 1.042 215 V HN 0.660 nan 8.190 nan 0.000 0.433 216 P HA 0.189 nan 4.420 nan 0.000 0.269 216 P C -1.300 175.985 177.300 -0.026 0.000 1.209 216 P CA 0.176 63.267 63.100 -0.015 0.000 0.776 216 P CB 0.057 31.741 31.700 -0.026 0.000 0.876 217 Y N 2.380 122.631 120.300 -0.082 0.000 2.402 217 Y HA 0.186 4.735 4.550 -0.002 0.000 0.333 217 Y C 0.157 176.008 175.900 -0.082 0.000 1.076 217 Y CA 0.264 58.310 58.100 -0.091 0.000 1.299 217 Y CB 0.477 38.861 38.460 -0.127 0.000 1.197 217 Y HN 0.355 nan 8.280 nan 0.000 0.517 218 E N 8.216 127.825 120.200 -0.985 0.000 2.199 218 E HA 0.335 4.685 4.350 -0.001 0.000 0.269 218 E C -2.598 173.413 176.600 -0.981 0.000 0.899 218 E CA -2.433 53.539 56.400 -0.713 0.000 0.772 218 E CB 1.708 31.180 29.700 -0.381 0.000 1.155 218 E HN 0.503 nan 8.360 nan 0.000 0.408 219 P HA 0.115 nan 4.420 nan 0.000 0.272 219 P C -2.519 174.640 177.300 -0.235 0.000 1.223 219 P CA -1.100 61.863 63.100 -0.228 0.000 0.784 219 P CB -0.128 31.541 31.700 -0.052 0.000 0.923 220 P HA 0.012 nan 4.420 nan 0.000 0.269 220 P C -0.215 176.960 177.300 -0.208 0.000 1.217 220 P CA 0.277 63.231 63.100 -0.243 0.000 0.783 220 P CB 0.272 31.808 31.700 -0.273 0.000 0.898 221 E N 0.573 120.636 120.200 -0.228 0.000 2.373 221 E HA 0.239 4.588 4.350 -0.001 0.000 0.267 221 E C 0.127 176.631 176.600 -0.160 0.000 1.032 221 E CA -0.247 56.049 56.400 -0.173 0.000 0.889 221 E CB 0.375 29.976 29.700 -0.166 0.000 0.984 221 E HN 0.445 nan 8.360 nan 0.000 0.425 222 A N 1.634 124.385 122.820 -0.116 0.000 2.580 222 A HA 0.292 4.611 4.320 -0.001 0.000 0.244 222 A C 1.324 178.844 177.584 -0.107 0.000 1.045 222 A CA 1.095 53.074 52.037 -0.096 0.000 0.761 222 A CB -0.599 18.360 19.000 -0.069 0.000 0.962 222 A HN 0.816 nan 8.150 nan 0.000 0.512 223 G N 1.768 110.504 108.800 -0.107 0.000 2.213 223 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.226 223 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.226 223 G C 0.373 175.177 174.900 -0.160 0.000 0.992 223 G CA 0.288 45.325 45.100 -0.106 0.000 0.632 223 G HN 1.316 nan 8.290 nan 0.000 0.511 224 S N -0.348 115.209 115.700 -0.239 0.000 2.593 224 S HA 0.600 5.069 4.470 -0.001 0.000 0.297 224 S C 0.552 174.907 174.600 -0.407 0.000 1.112 224 S CA -0.502 57.453 58.200 -0.409 0.000 1.043 224 S CB 2.001 64.850 63.200 -0.585 0.000 1.054 224 S HN 0.318 nan 8.310 nan 0.000 0.516 225 E N -0.005 119.873 120.200 -0.537 0.000 2.481 225 E HA 0.153 4.503 4.350 -0.001 0.000 0.198 225 E C -0.928 175.227 176.600 -0.741 0.000 1.027 225 E CA 0.075 56.213 56.400 -0.437 0.000 0.900 225 E CB 0.431 30.014 29.700 -0.196 0.000 0.993 225 E HN 0.682 nan 8.360 nan 0.000 0.482 226 Y N -3.042 116.770 120.300 -0.813 0.000 2.625 226 Y HA 0.557 5.106 4.550 -0.001 0.000 0.338 226 Y C -0.640 174.955 175.900 -0.508 0.000 1.123 226 Y CA -1.423 56.117 58.100 -0.933 0.000 1.046 226 Y CB 0.917 38.360 38.460 -1.696 0.000 1.299 226 Y HN -0.384 nan 8.280 nan 0.000 0.464 227 T N 1.534 115.992 114.554 -0.160 0.000 2.823 227 T HA 0.552 4.902 4.350 -0.001 0.000 0.279 227 T C -0.756 173.900 174.700 -0.074 0.000 0.998 227 T CA -0.622 61.384 62.100 -0.156 0.000 0.994 227 T CB 1.357 70.099 68.868 -0.210 0.000 0.960 227 T HN 0.708 nan 8.240 nan 0.000 0.448 228 T N 3.688 118.169 114.554 -0.123 0.000 2.794 228 T HA 0.615 4.964 4.350 -0.001 0.000 0.280 228 T C -0.167 174.315 174.700 -0.363 0.000 0.987 228 T CA -0.473 61.500 62.100 -0.211 0.000 0.993 228 T CB 0.429 69.173 68.868 -0.207 0.000 0.939 228 T HN 0.401 nan 8.240 nan 0.000 0.449 229 I N 3.202 123.523 120.570 -0.415 0.000 2.465 229 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 229 I C -0.273 175.465 176.117 -0.632 0.000 1.014 229 I CA -0.992 60.007 61.300 -0.502 0.000 1.093 229 I CB 1.617 39.345 38.000 -0.453 0.000 1.267 229 I HN 0.525 nan 8.210 nan 0.000 0.431 230 H N 6.134 125.000 119.070 -0.340 0.000 2.519 230 H HA 0.380 4.935 4.556 -0.001 0.000 0.316 230 H C -1.248 173.904 175.328 -0.293 0.000 1.065 230 H CA -0.208 55.715 56.048 -0.208 0.000 1.264 230 H CB 1.040 30.741 29.762 -0.102 0.000 1.413 230 H HN 0.365 nan 8.280 nan 0.000 0.465 231 Y N 1.233 121.614 120.300 0.136 0.000 2.509 231 Y HA 0.372 4.921 4.550 -0.001 0.000 0.341 231 Y C 0.411 176.331 175.900 0.035 0.000 1.038 231 Y CA -0.742 57.379 58.100 0.035 0.000 1.089 231 Y CB 1.845 40.290 38.460 -0.025 0.000 1.241 231 Y HN 0.324 nan 8.280 nan 0.000 0.468 232 K N 1.682 122.147 120.400 0.107 0.000 2.427 232 K HA 0.452 4.771 4.320 -0.001 0.000 0.252 232 K C -1.977 174.578 176.600 -0.076 0.000 0.931 232 K CA -0.885 55.454 56.287 0.088 0.000 0.793 232 K CB 1.942 34.494 32.500 0.087 0.000 1.211 232 K HN 0.504 nan 8.250 nan 0.000 0.426 233 Y N 2.438 122.806 120.300 0.113 0.000 2.331 233 Y HA 0.216 4.765 4.550 -0.002 0.000 0.338 233 Y C 0.793 176.706 175.900 0.023 0.000 0.976 233 Y CA -0.846 57.295 58.100 0.068 0.000 1.137 233 Y CB 1.293 39.785 38.460 0.053 0.000 1.172 233 Y HN 0.386 nan 8.280 nan 0.000 0.478 234 M N 2.357 122.019 119.600 0.104 0.000 2.571 234 M HA 0.211 4.690 4.480 -0.001 0.000 0.235 234 M C -0.724 175.512 176.300 -0.107 0.000 1.216 234 M CA 0.133 55.432 55.300 -0.002 0.000 0.979 234 M CB -0.962 31.636 32.600 -0.003 0.000 1.616 234 M HN 0.537 nan 8.290 nan 0.000 0.469 235 C N 0.108 119.384 119.300 -0.042 0.000 3.170 235 C HA 0.464 4.924 4.460 -0.001 0.000 0.319 235 C C 0.037 175.034 174.990 0.011 0.000 1.260 235 C CA -1.306 57.675 59.018 -0.063 0.000 1.374 235 C CB 2.222 30.009 27.740 0.078 0.000 1.739 235 C HN 0.404 nan 8.230 nan 0.000 0.479 236 N N 0.785 119.507 118.700 0.037 0.000 2.483 236 N HA 0.197 4.936 4.740 -0.001 0.000 0.269 236 N C 0.883 176.424 175.510 0.051 0.000 1.209 236 N CA -0.038 53.040 53.050 0.047 0.000 0.969 236 N CB 1.194 39.723 38.487 0.070 0.000 1.173 236 N HN 0.662 nan 8.380 nan 0.000 0.475 237 S N -0.093 115.620 115.700 0.022 0.000 2.447 237 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 237 S C 1.796 176.421 174.600 0.041 0.000 1.006 237 S CA 1.037 59.248 58.200 0.019 0.000 0.957 237 S CB -0.115 63.072 63.200 -0.022 0.000 0.773 237 S HN 0.733 nan 8.310 nan 0.000 0.507 238 S N -0.152 115.576 115.700 0.046 0.000 2.528 238 S HA 0.076 4.546 4.470 -0.001 0.000 0.219 238 S C 0.749 175.386 174.600 0.060 0.000 0.985 238 S CA -0.341 57.886 58.200 0.045 0.000 0.914 238 S CB -0.796 62.429 63.200 0.043 0.000 0.776 238 S HN 0.388 nan 8.310 nan 0.000 0.526 239 C N 3.559 122.915 119.300 0.094 0.000 2.271 239 C HA 0.073 4.532 4.460 -0.001 0.000 0.397 239 C C 0.924 175.964 174.990 0.083 0.000 1.533 239 C CA -0.091 59.000 59.018 0.122 0.000 1.433 239 C CB -1.794 26.062 27.740 0.195 0.000 2.511 239 C HN 0.725 nan 8.230 nan 0.000 0.610 240 M N 4.251 123.887 119.600 0.059 0.000 2.252 240 M HA 0.341 4.821 4.480 -0.001 0.000 0.348 240 M C 1.303 177.628 176.300 0.043 0.000 1.334 240 M CA 1.797 57.117 55.300 0.033 0.000 1.071 240 M CB 0.175 32.784 32.600 0.014 0.000 1.763 240 M HN 1.025 nan 8.290 nan 0.000 0.452 241 G N 2.862 111.680 108.800 0.029 0.000 2.184 241 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.264 241 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.264 241 G C 0.126 175.061 174.900 0.058 0.000 0.975 241 G CA 0.294 45.415 45.100 0.035 0.000 0.642 241 G HN 1.133 nan 8.290 nan 0.000 0.536 242 G N -1.189 107.656 108.800 0.075 0.000 3.407 242 G HA2 0.555 4.514 3.960 -0.001 0.000 0.187 242 G HA3 0.555 4.514 3.960 -0.001 0.000 0.187 242 G C 1.290 176.270 174.900 0.134 0.000 1.262 242 G CA 0.334 45.503 45.100 0.115 0.000 0.808 242 G HN 0.218 nan 8.290 nan 0.000 0.687 243 M N 0.187 119.892 119.600 0.175 0.000 2.267 243 M HA -0.020 4.459 4.480 -0.001 0.000 0.263 243 M C 1.112 177.454 176.300 0.071 0.000 1.063 243 M CA 1.145 56.594 55.300 0.249 0.000 1.090 243 M CB -0.356 32.370 32.600 0.211 0.000 1.392 243 M HN 0.511 nan 8.290 nan 0.000 0.422 244 N N 1.731 120.454 118.700 0.038 0.000 2.699 244 N HA -0.233 4.507 4.740 -0.001 0.000 0.256 244 N C -0.462 175.023 175.510 -0.040 0.000 0.993 244 N CA 1.053 54.094 53.050 -0.014 0.000 0.759 244 N CB -0.584 37.869 38.487 -0.057 0.000 0.906 244 N HN 0.513 nan 8.380 nan 0.000 0.541 245 R N -2.995 117.501 120.500 -0.005 0.000 3.954 245 R HA -0.252 4.088 4.340 -0.001 0.000 0.422 245 R C -0.511 175.774 176.300 -0.025 0.000 1.091 245 R CA 1.420 57.514 56.100 -0.010 0.000 1.168 245 R CB -1.439 28.853 30.300 -0.013 0.000 1.752 245 R HN 0.518 nan 8.270 nan 0.000 0.547 246 R N 2.106 122.582 120.500 -0.040 0.000 2.234 246 R HA 0.236 4.576 4.340 -0.001 0.000 0.324 246 R C -1.975 174.383 176.300 0.098 0.000 1.054 246 R CA -1.584 54.489 56.100 -0.046 0.000 0.912 246 R CB 0.708 30.827 30.300 -0.303 0.000 1.030 246 R HN -0.028 nan 8.270 nan 0.000 0.455 247 P HA 0.055 nan 4.420 nan 0.000 0.271 247 P C -0.443 176.899 177.300 0.070 0.000 1.218 247 P CA 0.084 63.202 63.100 0.029 0.000 0.780 247 P CB 0.751 32.448 31.700 -0.005 0.000 0.901 248 I N -0.999 119.542 120.570 -0.048 0.000 3.067 248 I HA 0.660 4.829 4.170 -0.001 0.000 0.312 248 I C -1.283 174.736 176.117 -0.164 0.000 1.073 248 I CA -1.588 59.641 61.300 -0.119 0.000 1.016 248 I CB 1.865 39.733 38.000 -0.221 0.000 1.227 248 I HN 0.010 nan 8.210 nan 0.000 0.456 249 L N 1.665 122.778 121.223 -0.182 0.000 2.365 249 L HA 0.573 4.913 4.340 -0.001 0.000 0.273 249 L C -0.326 176.366 176.870 -0.298 0.000 1.000 249 L CA -0.010 54.696 54.840 -0.223 0.000 0.819 249 L CB 2.118 44.100 42.059 -0.128 0.000 1.284 249 L HN 0.707 nan 8.230 nan 0.000 0.418 250 T N 4.691 118.929 114.554 -0.527 0.000 2.767 250 T HA 0.637 4.986 4.350 -0.001 0.000 0.284 250 T C -0.093 174.376 174.700 -0.384 0.000 0.973 250 T CA -0.121 61.664 62.100 -0.525 0.000 0.996 250 T CB 0.497 68.843 68.868 -0.870 0.000 0.927 250 T HN 0.267 nan 8.240 nan 0.000 0.456 251 I N 4.582 125.049 120.570 -0.171 0.000 2.362 251 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 251 I C -0.479 175.658 176.117 0.034 0.000 0.994 251 I CA -0.865 60.417 61.300 -0.030 0.000 1.158 251 I CB 1.241 39.239 38.000 -0.003 0.000 1.315 251 I HN 0.330 nan 8.210 nan 0.000 0.451 252 I N 5.650 126.311 120.570 0.151 0.000 2.339 252 I HA 0.326 4.495 4.170 -0.001 0.000 0.290 252 I C 0.347 176.627 176.117 0.272 0.000 0.994 252 I CA -0.287 61.144 61.300 0.219 0.000 1.191 252 I CB 1.525 39.733 38.000 0.345 0.000 1.343 252 I HN 0.550 nan 8.210 nan 0.000 0.458 253 T N 4.327 118.964 114.554 0.139 0.000 2.841 253 T HA 0.634 4.984 4.350 -0.001 0.000 0.283 253 T C -0.714 173.874 174.700 -0.186 0.000 1.000 253 T CA -0.767 61.355 62.100 0.037 0.000 0.977 253 T CB 2.158 71.053 68.868 0.046 0.000 0.979 253 T HN 0.289 nan 8.240 nan 0.000 0.446 254 L N 2.404 123.321 121.223 -0.510 0.000 2.275 254 L HA 0.626 4.965 4.340 -0.001 0.000 0.288 254 L C -0.405 176.262 176.870 -0.338 0.000 1.046 254 L CA 0.050 54.505 54.840 -0.642 0.000 0.805 254 L CB 0.531 41.862 42.059 -1.214 0.000 1.193 254 L HN 0.853 nan 8.230 nan 0.000 0.426 255 E N 2.241 122.303 120.200 -0.230 0.000 2.312 255 E HA 0.357 4.707 4.350 -0.001 0.000 0.267 255 E C -1.235 175.279 176.600 -0.143 0.000 0.894 255 E CA -0.913 55.404 56.400 -0.137 0.000 0.773 255 E CB 1.587 31.244 29.700 -0.073 0.000 1.241 255 E HN 0.713 nan 8.360 nan 0.000 0.432 256 D N 0.087 120.423 120.400 -0.107 0.000 2.414 256 D HA -0.049 4.590 4.640 -0.001 0.000 0.259 256 D C 1.084 177.344 176.300 -0.067 0.000 1.269 256 D CA -0.225 53.713 54.000 -0.103 0.000 1.028 256 D CB 0.239 40.999 40.800 -0.068 0.000 1.093 256 D HN 0.354 nan 8.370 nan 0.000 0.545 257 S N -1.179 114.489 115.700 -0.054 0.000 2.419 257 S HA -0.149 4.320 4.470 -0.001 0.000 0.233 257 S C 1.597 176.181 174.600 -0.027 0.000 1.016 257 S CA 0.981 59.158 58.200 -0.037 0.000 0.974 257 S CB -0.642 62.539 63.200 -0.032 0.000 0.786 257 S HN 0.383 nan 8.310 nan 0.000 0.492 258 S N 0.343 116.030 115.700 -0.023 0.000 2.558 258 S HA 0.466 4.935 4.470 -0.001 0.000 0.217 258 S C 1.438 176.031 174.600 -0.012 0.000 0.975 258 S CA 0.354 58.545 58.200 -0.014 0.000 0.912 258 S CB 0.163 63.358 63.200 -0.009 0.000 0.776 258 S HN 1.082 nan 8.310 nan 0.000 0.526 259 G N 2.018 110.808 108.800 -0.018 0.000 2.176 259 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.232 259 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.232 259 G C -0.256 174.640 174.900 -0.006 0.000 0.986 259 G CA -0.608 44.484 45.100 -0.013 0.000 0.643 259 G HN 0.432 nan 8.290 nan 0.000 0.522 260 N N 0.392 119.091 118.700 -0.003 0.000 2.520 260 N HA 0.402 5.141 4.740 -0.001 0.000 0.273 260 N C 0.182 175.705 175.510 0.022 0.000 1.155 260 N CA -0.162 52.898 53.050 0.015 0.000 0.967 260 N CB 1.391 39.891 38.487 0.022 0.000 1.092 260 N HN 0.157 nan 8.380 nan 0.000 0.457 261 L N 2.293 123.552 121.223 0.061 0.000 2.410 261 L HA 0.089 4.428 4.340 -0.001 0.000 0.273 261 L C 1.492 178.445 176.870 0.138 0.000 1.152 261 L CA 0.400 55.300 54.840 0.100 0.000 0.855 261 L CB 0.541 42.718 42.059 0.198 0.000 1.129 261 L HN 0.509 nan 8.230 nan 0.000 0.463 262 L N 2.265 123.507 121.223 0.032 0.000 2.467 262 L HA 0.435 4.774 4.340 -0.001 0.000 0.213 262 L C 0.874 177.697 176.870 -0.077 0.000 1.053 262 L CA 0.306 55.172 54.840 0.044 0.000 0.847 262 L CB 0.142 42.144 42.059 -0.094 0.000 1.075 262 L HN 0.742 nan 8.230 nan 0.000 0.479 263 G N -0.122 108.512 108.800 -0.277 0.000 2.646 263 G HA2 0.603 4.563 3.960 -0.001 0.000 0.291 263 G HA3 0.603 4.563 3.960 -0.001 0.000 0.291 263 G C -1.826 172.949 174.900 -0.207 0.000 1.445 263 G CA -0.479 44.325 45.100 -0.494 0.000 0.814 263 G HN -0.072 nan 8.290 nan 0.000 0.495 264 R N 0.441 120.912 120.500 -0.049 0.000 2.561 264 R HA 0.530 4.869 4.340 -0.001 0.000 0.266 264 R C -2.368 174.091 176.300 0.265 0.000 1.091 264 R CA -0.583 55.667 56.100 0.251 0.000 0.927 264 R CB 2.384 32.870 30.300 0.311 0.000 1.240 264 R HN 0.586 nan 8.270 nan 0.000 0.449 265 D N 0.660 121.231 120.400 0.285 0.000 2.592 265 D HA 0.604 5.243 4.640 -0.001 0.000 0.263 265 D C -1.582 174.853 176.300 0.225 0.000 1.132 265 D CA 0.003 54.114 54.000 0.185 0.000 0.996 265 D CB 2.466 43.291 40.800 0.042 0.000 1.442 265 D HN 0.589 nan 8.370 nan 0.000 0.486 266 S N -0.432 115.417 115.700 0.249 0.000 2.587 266 S HA 0.819 5.288 4.470 -0.001 0.000 0.269 266 S C -1.499 173.340 174.600 0.399 0.000 1.154 266 S CA -0.919 57.430 58.200 0.249 0.000 0.824 266 S CB 1.247 64.504 63.200 0.096 0.000 1.118 266 S HN 0.526 nan 8.310 nan 0.000 0.462 267 F N -1.157 118.867 119.950 0.124 0.000 2.654 267 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 267 F C -0.681 175.134 175.800 0.025 0.000 1.108 267 F CA -0.981 57.087 58.000 0.114 0.000 0.957 267 F CB 0.985 40.123 39.000 0.230 0.000 1.309 267 F HN 0.838 nan 8.300 nan 0.000 0.446 268 E N 1.291 121.516 120.200 0.042 0.000 2.349 268 E HA 0.656 5.005 4.350 -0.001 0.000 0.265 268 E C -1.505 175.005 176.600 -0.149 0.000 1.064 268 E CA -0.665 55.663 56.400 -0.120 0.000 0.886 268 E CB 1.607 31.235 29.700 -0.119 0.000 1.036 268 E HN 0.616 nan 8.360 nan 0.000 0.413 269 V N 3.506 123.256 119.914 -0.273 0.000 2.876 269 V HA 0.467 4.587 4.120 -0.001 0.000 0.312 269 V C -0.617 175.238 176.094 -0.399 0.000 1.085 269 V CA -0.798 61.289 62.300 -0.356 0.000 0.945 269 V CB 2.014 33.528 31.823 -0.515 0.000 1.017 269 V HN 0.670 nan 8.190 nan 0.000 0.428 270 R N 2.735 122.950 120.500 -0.476 0.000 2.500 270 R HA 0.672 5.011 4.340 -0.001 0.000 0.299 270 R C -1.973 174.177 176.300 -0.250 0.000 1.038 270 R CA -0.329 55.551 56.100 -0.367 0.000 0.903 270 R CB 1.904 31.913 30.300 -0.483 0.000 1.177 270 R HN 0.547 nan 8.270 nan 0.000 0.455 271 V N 5.177 124.990 119.914 -0.168 0.000 2.407 271 V HA 0.427 4.546 4.120 -0.001 0.000 0.278 271 V C 0.347 176.435 176.094 -0.009 0.000 1.037 271 V CA -0.345 61.906 62.300 -0.083 0.000 0.900 271 V CB 0.698 32.491 31.823 -0.051 0.000 0.983 271 V HN 0.992 nan 8.190 nan 0.000 0.459 272 C N 2.567 121.887 119.300 0.034 0.000 3.332 272 C HA 0.863 5.322 4.460 -0.001 0.000 0.329 272 C C 1.343 176.373 174.990 0.067 0.000 1.434 272 C CA -0.190 58.863 59.018 0.058 0.000 1.314 272 C CB 1.254 29.043 27.740 0.082 0.000 1.664 272 C HN 0.871 nan 8.230 nan 0.000 0.457 273 A N -0.841 122.017 122.820 0.063 0.000 1.929 273 A HA 0.202 4.521 4.320 -0.001 0.000 0.216 273 A C 0.951 178.569 177.584 0.057 0.000 1.176 273 A CA 1.532 53.604 52.037 0.058 0.000 0.628 273 A CB -0.558 18.473 19.000 0.052 0.000 0.816 273 A HN 1.051 nan 8.150 nan 0.000 0.444 274 C N -0.298 119.038 119.300 0.060 0.000 2.816 274 C HA 0.416 4.876 4.460 -0.001 0.000 0.255 274 C C -1.665 173.361 174.990 0.060 0.000 1.141 274 C CA -0.868 58.180 59.018 0.050 0.000 1.554 274 C CB 0.588 28.347 27.740 0.032 0.000 1.778 274 C HN 0.364 nan 8.230 nan 0.000 0.429 275 P HA -0.124 nan 4.420 nan 0.000 0.215 275 P C 1.700 178.984 177.300 -0.027 0.000 1.157 275 P CA 1.898 65.069 63.100 0.119 0.000 0.874 275 P CB 0.230 32.015 31.700 0.142 0.000 0.790 276 G N -0.169 108.608 108.800 -0.038 0.000 2.459 276 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 276 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 276 G C 1.732 176.554 174.900 -0.130 0.000 1.183 276 G CA 0.907 45.949 45.100 -0.096 0.000 0.776 276 G HN 0.204 nan 8.290 nan 0.000 0.552 277 R N 0.398 120.855 120.500 -0.072 0.000 2.080 277 R HA -0.118 4.221 4.340 -0.001 0.000 0.236 277 R C 2.096 178.342 176.300 -0.090 0.000 1.137 277 R CA 2.015 58.078 56.100 -0.062 0.000 0.943 277 R CB -0.392 29.895 30.300 -0.021 0.000 0.846 277 R HN 0.223 nan 8.270 nan 0.000 0.431 278 D N -0.238 120.121 120.400 -0.068 0.000 2.178 278 D HA -0.168 4.471 4.640 -0.001 0.000 0.202 278 D C 1.917 178.050 176.300 -0.279 0.000 0.974 278 D CA 0.956 54.935 54.000 -0.034 0.000 0.841 278 D CB -0.284 40.611 40.800 0.159 0.000 0.953 278 D HN 0.315 nan 8.370 nan 0.000 0.478 279 R N 0.864 120.917 120.500 -0.746 0.000 2.066 279 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 279 R C 2.268 178.227 176.300 -0.568 0.000 1.131 279 R CA 0.927 56.200 56.100 -1.379 0.000 0.955 279 R CB 0.002 29.531 30.300 -1.284 0.000 0.851 279 R HN 0.025 nan 8.270 nan 0.000 0.432 280 R N 0.070 120.370 120.500 -0.333 0.000 2.083 280 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 280 R C 1.762 177.995 176.300 -0.112 0.000 1.137 280 R CA 2.232 58.225 56.100 -0.177 0.000 0.951 280 R CB -0.590 29.639 30.300 -0.119 0.000 0.851 280 R HN 0.271 nan 8.270 nan 0.000 0.434 281 T N 1.099 115.598 114.554 -0.092 0.000 2.665 281 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 281 T C 1.614 176.314 174.700 -0.000 0.000 1.035 281 T CA 1.879 63.961 62.100 -0.030 0.000 1.151 281 T CB -0.206 68.658 68.868 -0.007 0.000 0.862 281 T HN 0.467 nan 8.240 nan 0.000 0.438 282 E N 0.520 120.720 120.200 0.001 0.000 2.150 282 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 282 E C 2.375 179.018 176.600 0.072 0.000 0.985 282 E CA 0.785 57.226 56.400 0.068 0.000 0.814 282 E CB -0.016 29.785 29.700 0.169 0.000 0.752 282 E HN 0.616 nan 8.360 nan 0.000 0.466 283 E N 0.749 120.952 120.200 0.005 0.000 2.072 283 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 283 E C 1.937 178.609 176.600 0.119 0.000 0.982 283 E CA 0.642 57.081 56.400 0.066 0.000 0.803 283 E CB 0.028 29.711 29.700 -0.029 0.000 0.755 283 E HN 0.286 nan 8.360 nan 0.000 0.453 284 E N 1.043 121.270 120.200 0.044 0.000 2.077 284 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 284 E C 1.845 178.472 176.600 0.044 0.000 0.989 284 E CA 0.920 57.338 56.400 0.031 0.000 0.800 284 E CB -0.216 29.487 29.700 0.004 0.000 0.746 284 E HN 0.308 nan 8.360 nan 0.000 0.452 285 N N 0.217 118.956 118.700 0.065 0.000 2.084 285 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 285 N C 1.838 177.406 175.510 0.097 0.000 1.030 285 N CA 0.846 53.937 53.050 0.068 0.000 0.849 285 N CB -0.239 38.295 38.487 0.077 0.000 1.012 285 N HN 0.047 nan 8.380 nan 0.000 0.423 286 F N 2.571 122.517 119.950 -0.008 0.000 2.095 286 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 286 F C 2.159 177.951 175.800 -0.013 0.000 1.104 286 F CA 1.437 59.432 58.000 -0.008 0.000 1.232 286 F CB -0.143 38.851 39.000 -0.010 0.000 0.987 286 F HN -0.121 nan 8.300 nan 0.000 0.475 287 R N 0.425 120.875 120.500 -0.085 0.000 2.241 287 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 287 R C 1.287 177.485 176.300 -0.170 0.000 1.101 287 R CA 1.093 57.079 56.100 -0.191 0.000 0.995 287 R CB -0.809 29.465 30.300 -0.043 0.000 0.870 287 R HN 0.277 nan 8.270 nan 0.000 0.463 288 K N 1.882 122.215 120.400 -0.112 0.000 3.000 288 K HA 0.183 4.503 4.320 -0.001 0.000 0.265 288 K C 0.872 177.405 176.600 -0.111 0.000 1.260 288 K CA 0.980 57.217 56.287 -0.082 0.000 1.209 288 K CB -0.555 31.923 32.500 -0.037 0.000 1.484 288 K HN 0.377 nan 8.250 nan 0.000 0.283 289 K N -0.546 119.756 120.400 -0.165 0.000 1.424 289 K HA -0.005 4.314 4.320 -0.001 0.000 0.093 289 K C 1.266 177.744 176.600 -0.203 0.000 2.275 289 K CA 0.544 56.733 56.287 -0.165 0.000 1.003 289 K CB -0.563 31.835 32.500 -0.171 0.000 2.490 289 K HN 0.287 nan 8.250 nan 0.000 0.346 290 E N 0.676 120.709 120.200 -0.280 0.000 2.072 290 E HA 0.147 4.496 4.350 -0.001 0.000 0.190 290 E C 1.835 178.350 176.600 -0.142 0.000 0.982 290 E CA 1.210 57.455 56.400 -0.259 0.000 0.803 290 E CB -0.899 28.601 29.700 -0.332 0.000 0.755 290 E HN 0.880 nan 8.360 nan 0.000 0.453 291 V N 0.000 119.846 119.914 -0.114 0.000 2.409 291 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 291 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 291 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556