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 2h1l_1_R DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.534 174.600 -0.110 0.000 1.055 91 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 91 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 92 P HA 0.640 nan 4.420 nan 0.000 0.278 92 P C -0.207 176.972 177.300 -0.202 0.000 1.258 92 P CA -0.725 62.227 63.100 -0.247 0.000 0.811 92 P CB 0.885 32.307 31.700 -0.462 0.000 1.063 93 L N 0.366 121.519 121.223 -0.116 0.000 2.472 93 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 93 L C 0.903 177.831 176.870 0.097 0.000 1.111 93 L CA -0.729 54.110 54.840 -0.002 0.000 0.800 93 L CB 0.951 43.025 42.059 0.024 0.000 1.286 93 L HN 0.599 nan 8.230 nan 0.000 0.479 94 S N -2.001 113.805 115.700 0.177 0.000 2.513 94 S HA 0.274 4.744 4.470 -0.000 0.000 0.299 94 S C 0.458 175.152 174.600 0.157 0.000 1.087 94 S CA -0.138 58.230 58.200 0.279 0.000 1.012 94 S CB 1.787 65.144 63.200 0.261 0.000 1.044 94 S HN 0.662 nan 8.310 nan 0.000 0.485 95 S N 2.201 117.987 115.700 0.142 0.000 2.387 95 S HA 0.015 4.485 4.470 -0.000 0.000 0.226 95 S C 1.124 175.756 174.600 0.053 0.000 1.026 95 S CA 0.607 58.856 58.200 0.081 0.000 0.972 95 S CB -0.960 62.280 63.200 0.067 0.000 0.814 95 S HN 1.252 nan 8.310 nan 0.000 0.477 96 S N 0.477 116.204 115.700 0.045 0.000 2.632 96 S HA 0.637 5.107 4.470 -0.000 0.000 0.267 96 S C -0.542 174.079 174.600 0.035 0.000 1.276 96 S CA -0.704 57.512 58.200 0.026 0.000 0.998 96 S CB 1.396 64.599 63.200 0.005 0.000 0.953 96 S HN 0.359 nan 8.310 nan 0.000 0.547 97 V N 2.928 122.857 119.914 0.025 0.000 2.555 97 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 97 V C -2.257 173.848 176.094 0.018 0.000 1.020 97 V CA -1.284 61.033 62.300 0.028 0.000 0.883 97 V CB 1.028 32.868 31.823 0.029 0.000 1.030 97 V HN 1.003 nan 8.190 nan 0.000 0.448 98 P HA 0.113 nan 4.420 nan 0.000 0.265 98 P C 0.145 177.454 177.300 0.015 0.000 1.187 98 P CA 0.292 63.400 63.100 0.013 0.000 0.766 98 P CB 0.763 32.469 31.700 0.011 0.000 0.820 99 S N 1.402 117.111 115.700 0.016 0.000 2.584 99 S HA 0.165 4.635 4.470 -0.000 0.000 0.273 99 S C 0.692 175.311 174.600 0.031 0.000 1.311 99 S CA -0.612 57.600 58.200 0.019 0.000 1.034 99 S CB 0.995 64.202 63.200 0.012 0.000 0.939 99 S HN 0.609 nan 8.310 nan 0.000 0.513 100 Q N -0.091 119.730 119.800 0.035 0.000 2.155 100 Q HA 0.261 4.600 4.340 -0.000 0.000 0.220 100 Q C -0.679 175.359 176.000 0.063 0.000 0.819 100 Q CA -0.786 55.044 55.803 0.045 0.000 1.032 100 Q CB 0.086 28.841 28.738 0.030 0.000 1.151 100 Q HN 0.368 nan 8.270 nan 0.000 0.487 101 K N 2.366 122.805 120.400 0.063 0.000 2.412 101 K HA 0.116 4.436 4.320 -0.000 0.000 0.284 101 K C -0.225 176.450 176.600 0.125 0.000 1.046 101 K CA 0.191 56.524 56.287 0.077 0.000 0.999 101 K CB 0.478 33.011 32.500 0.054 0.000 0.941 101 K HN 0.056 nan 8.250 nan 0.000 0.474 102 T N 3.856 118.485 114.554 0.124 0.000 2.765 102 T HA -0.048 4.302 4.350 -0.000 0.000 0.284 102 T C -0.258 174.572 174.700 0.218 0.000 0.946 102 T CA 0.232 62.418 62.100 0.144 0.000 1.185 102 T CB -0.360 68.568 68.868 0.099 0.000 0.887 102 T HN 0.317 nan 8.240 nan 0.000 0.532 103 Y N 3.260 123.613 120.300 0.087 0.000 2.526 103 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 103 Y C 1.118 177.102 175.900 0.140 0.000 0.995 103 Y CA -1.175 56.983 58.100 0.096 0.000 1.304 103 Y CB 0.626 39.143 38.460 0.095 0.000 1.096 103 Y HN 0.629 nan 8.280 nan 0.000 0.499 104 Q N 4.019 123.717 119.800 -0.170 0.000 2.234 104 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 104 Q C 1.157 176.966 176.000 -0.318 0.000 0.980 104 Q CA 1.130 56.842 55.803 -0.151 0.000 0.869 104 Q CB -0.011 28.671 28.738 -0.093 0.000 0.912 104 Q HN 1.048 nan 8.270 nan 0.000 0.436 105 G N 0.028 108.229 108.800 -0.998 0.000 2.741 105 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 105 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 105 G C 0.129 174.813 174.900 -0.361 0.000 1.364 105 G CA -0.154 44.370 45.100 -0.959 0.000 0.866 105 G HN 0.218 nan 8.290 nan 0.000 0.555 106 S N -0.165 115.401 115.700 -0.224 0.000 2.650 106 S HA 0.220 4.690 4.470 -0.000 0.000 0.219 106 S C 0.811 175.094 174.600 -0.529 0.000 0.960 106 S CA 1.267 59.271 58.200 -0.326 0.000 0.925 106 S CB -0.158 62.823 63.200 -0.365 0.000 0.775 106 S HN 0.484 nan 8.310 nan 0.000 0.525 107 Y N 0.093 120.346 120.300 -0.079 0.000 2.527 107 Y HA 0.352 4.902 4.550 -0.000 0.000 0.247 107 Y C 1.394 177.289 175.900 -0.008 0.000 1.138 107 Y CA -0.449 57.622 58.100 -0.048 0.000 1.228 107 Y CB 0.295 38.703 38.460 -0.086 0.000 1.252 107 Y HN 0.204 nan 8.280 nan 0.000 0.531 108 G N 1.461 110.309 108.800 0.080 0.000 2.333 108 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.296 108 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.296 108 G C -0.257 174.744 174.900 0.169 0.000 1.059 108 G CA -0.146 45.000 45.100 0.077 0.000 1.050 108 G HN 0.244 nan 8.290 nan 0.000 0.508 109 F N 1.382 121.322 119.950 -0.017 0.000 2.456 109 F HA 0.716 5.242 4.527 -0.000 0.000 0.358 109 F C 0.829 176.637 175.800 0.013 0.000 1.095 109 F CA -0.845 57.152 58.000 -0.006 0.000 1.216 109 F CB 0.530 39.507 39.000 -0.039 0.000 1.125 109 F HN 0.407 nan 8.300 nan 0.000 0.549 110 R N 4.421 124.661 120.500 -0.433 0.000 2.962 110 R HA 0.711 5.051 4.340 -0.000 0.000 0.256 110 R C -1.688 174.277 176.300 -0.558 0.000 1.199 110 R CA -1.216 54.605 56.100 -0.466 0.000 1.012 110 R CB 1.685 31.868 30.300 -0.195 0.000 1.289 110 R HN 0.579 nan 8.270 nan 0.000 0.462 111 L N -0.106 120.855 121.223 -0.437 0.000 2.401 111 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 111 L C -0.342 176.068 176.870 -0.767 0.000 0.991 111 L CA -0.886 53.648 54.840 -0.511 0.000 0.818 111 L CB 2.477 44.210 42.059 -0.544 0.000 1.321 111 L HN 0.793 nan 8.230 nan 0.000 0.413 112 G N 1.336 109.700 108.800 -0.726 0.000 2.495 112 G HA2 0.767 4.727 3.960 -0.000 0.000 0.318 112 G HA3 0.767 4.727 3.960 -0.000 0.000 0.318 112 G C -1.623 172.668 174.900 -1.014 0.000 1.257 112 G CA -0.234 44.446 45.100 -0.701 0.000 0.962 112 G HN 0.237 nan 8.290 nan 0.000 0.483 113 F N 0.895 120.634 119.950 -0.352 0.000 2.557 113 F HA 0.399 4.926 4.527 -0.000 0.000 0.316 113 F C -0.251 175.341 175.800 -0.347 0.000 1.141 113 F CA -1.079 56.698 58.000 -0.370 0.000 0.922 113 F CB 1.978 40.581 39.000 -0.662 0.000 1.194 113 F HN 0.139 nan 8.300 nan 0.000 0.443 114 L N 4.536 125.746 121.223 -0.022 0.000 2.513 114 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 114 L C 0.528 177.368 176.870 -0.050 0.000 1.187 114 L CA 0.260 55.052 54.840 -0.079 0.000 0.895 114 L CB -0.319 41.760 42.059 0.033 0.000 1.147 114 L HN 0.422 nan 8.230 nan 0.000 0.483 115 H N 2.976 122.134 119.070 0.146 0.000 3.109 115 H HA 0.121 4.677 4.556 -0.000 0.000 0.266 115 H C 0.582 175.971 175.328 0.101 0.000 1.334 115 H CA -0.102 56.028 56.048 0.137 0.000 1.456 115 H CB 0.187 30.015 29.762 0.110 0.000 1.587 115 H HN 0.550 nan 8.280 nan 0.000 0.500 116 S N 2.183 117.993 115.700 0.185 0.000 2.710 116 S HA 0.185 4.655 4.470 -0.000 0.000 0.224 116 S C 1.387 176.046 174.600 0.098 0.000 0.948 116 S CA 0.167 58.440 58.200 0.122 0.000 0.949 116 S CB 0.022 63.283 63.200 0.101 0.000 0.778 116 S HN 1.034 nan 8.310 nan 0.000 0.498 117 G N 2.017 110.884 108.800 0.111 0.000 2.804 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.230 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.230 117 G C 0.150 175.070 174.900 0.034 0.000 1.386 117 G CA -0.079 45.059 45.100 0.063 0.000 0.875 117 G HN 0.744 nan 8.290 nan 0.000 0.557 118 T N -2.225 112.331 114.554 0.003 0.000 3.316 118 T HA 0.787 5.137 4.350 -0.000 0.000 0.253 118 T C 0.877 175.560 174.700 -0.029 0.000 0.995 118 T CA 0.980 63.062 62.100 -0.030 0.000 1.031 118 T CB 0.363 69.198 68.868 -0.054 0.000 1.125 118 T HN 2.040 nan 8.240 nan 0.000 0.539 119 A N 2.058 124.871 122.820 -0.011 0.000 2.495 119 A HA 0.715 5.035 4.320 -0.000 0.000 0.260 119 A C 1.296 178.871 177.584 -0.016 0.000 1.608 119 A CA -0.367 51.665 52.037 -0.009 0.000 0.834 119 A CB 0.447 19.450 19.000 0.004 0.000 1.526 119 A HN 0.403 nan 8.150 nan 0.000 0.578 120 K N -0.556 119.839 120.400 -0.008 0.000 2.306 120 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 120 K C 1.608 178.209 176.600 0.001 0.000 1.083 120 K CA 1.137 57.419 56.287 -0.009 0.000 0.959 120 K CB -0.011 32.484 32.500 -0.007 0.000 0.994 120 K HN 0.590 nan 8.250 nan 0.000 0.492 121 S N 0.711 116.415 115.700 0.007 0.000 2.851 121 S HA 0.107 4.576 4.470 -0.000 0.000 0.227 121 S C 0.407 175.019 174.600 0.020 0.000 0.958 121 S CA -0.633 57.575 58.200 0.014 0.000 0.990 121 S CB -0.916 62.292 63.200 0.014 0.000 0.790 121 S HN -0.116 nan 8.310 nan 0.000 0.509 122 V N 1.988 121.913 119.914 0.020 0.000 2.740 122 V HA 0.100 4.220 4.120 -0.000 0.000 0.303 122 V C 1.373 177.491 176.094 0.041 0.000 1.054 122 V CA 0.337 62.656 62.300 0.031 0.000 1.106 122 V CB 0.832 32.671 31.823 0.027 0.000 0.957 122 V HN 0.557 nan 8.190 nan 0.000 0.486 123 T N 1.534 116.118 114.554 0.050 0.000 3.056 123 T HA 0.102 4.452 4.350 -0.000 0.000 0.241 123 T C 0.220 174.968 174.700 0.079 0.000 1.006 123 T CA 0.415 62.549 62.100 0.057 0.000 1.115 123 T CB 0.374 69.269 68.868 0.044 0.000 0.939 123 T HN 0.677 nan 8.240 nan 0.000 0.462 124 C N 2.071 121.424 119.300 0.087 0.000 2.599 124 C HA 0.730 5.190 4.460 -0.000 0.000 0.354 124 C C -0.222 174.844 174.990 0.127 0.000 1.092 124 C CA -0.430 58.656 59.018 0.113 0.000 1.280 124 C CB 0.364 28.172 27.740 0.113 0.000 1.829 124 C HN 0.408 nan 8.230 nan 0.000 0.454 125 T N 3.280 117.932 114.554 0.163 0.000 2.858 125 T HA 0.777 5.126 4.350 -0.000 0.000 0.285 125 T C -1.890 172.971 174.700 0.268 0.000 1.052 125 T CA -0.232 61.986 62.100 0.196 0.000 1.009 125 T CB 1.731 70.694 68.868 0.158 0.000 1.241 125 T HN 0.799 nan 8.240 nan 0.000 0.542 126 Y N 0.469 120.847 120.300 0.130 0.000 2.504 126 Y HA 0.622 5.172 4.550 -0.000 0.000 0.344 126 Y C -0.791 175.213 175.900 0.173 0.000 1.023 126 Y CA -0.894 57.249 58.100 0.071 0.000 1.020 126 Y CB 2.219 40.668 38.460 -0.018 0.000 1.282 126 Y HN 0.512 nan 8.280 nan 0.000 0.454 127 S N 7.729 123.057 115.700 -0.619 0.000 2.406 127 S HA 0.403 4.873 4.470 -0.000 0.000 0.224 127 S C -2.335 171.800 174.600 -0.774 0.000 1.426 127 S CA -1.653 56.294 58.200 -0.421 0.000 1.179 127 S CB 0.755 63.987 63.200 0.052 0.000 1.042 127 S HN 0.603 nan 8.310 nan 0.000 0.479 128 P HA -0.142 nan 4.420 nan 0.000 0.216 128 P C 1.480 178.712 177.300 -0.114 0.000 1.157 128 P CA 1.696 64.635 63.100 -0.267 0.000 0.880 128 P CB 0.105 31.844 31.700 0.065 0.000 0.791 129 A N -1.910 120.857 122.820 -0.089 0.000 2.076 129 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 129 A C 1.850 179.415 177.584 -0.030 0.000 1.160 129 A CA 1.568 53.584 52.037 -0.036 0.000 0.653 129 A CB -1.158 17.826 19.000 -0.027 0.000 0.801 129 A HN 0.146 nan 8.150 nan 0.000 0.455 130 L N -1.416 119.768 121.223 -0.065 0.000 2.731 130 L HA 0.256 4.596 4.340 -0.000 0.000 0.240 130 L C 0.799 177.636 176.870 -0.055 0.000 1.120 130 L CA 0.544 55.362 54.840 -0.036 0.000 0.913 130 L CB -0.568 41.499 42.059 0.013 0.000 1.213 130 L HN 0.628 nan 8.230 nan 0.000 0.515 131 N N 0.973 119.613 118.700 -0.100 0.000 2.725 131 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 131 N C 0.022 175.553 175.510 0.035 0.000 1.031 131 N CA 0.455 53.541 53.050 0.060 0.000 0.720 131 N CB -0.396 38.186 38.487 0.157 0.000 0.930 131 N HN 0.278 nan 8.380 nan 0.000 0.543 132 K N 1.360 121.650 120.400 -0.182 0.000 2.507 132 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 132 K C -0.732 175.628 176.600 -0.401 0.000 0.943 132 K CA -0.679 55.423 56.287 -0.308 0.000 0.808 132 K CB 1.139 33.332 32.500 -0.510 0.000 1.142 132 K HN 0.234 nan 8.250 nan 0.000 0.426 133 M N 6.209 125.670 119.600 -0.231 0.000 2.055 133 M HA 0.333 4.813 4.480 -0.000 0.000 0.347 133 M C -1.624 174.548 176.300 -0.212 0.000 1.123 133 M CA -0.576 54.659 55.300 -0.108 0.000 1.035 133 M CB 0.200 32.736 32.600 -0.107 0.000 1.484 133 M HN 0.440 nan 8.290 nan 0.000 0.428 134 F N 4.995 124.930 119.950 -0.025 0.000 2.396 134 F HA 0.542 5.069 4.527 -0.000 0.000 0.343 134 F C 0.689 176.476 175.800 -0.021 0.000 1.104 134 F CA -0.486 57.491 58.000 -0.037 0.000 1.161 134 F CB 0.638 39.621 39.000 -0.027 0.000 1.146 134 F HN 0.755 nan 8.300 nan 0.000 0.522 135 C N 0.960 120.333 119.300 0.123 0.000 3.316 135 C HA 0.664 5.123 4.460 -0.000 0.000 0.360 135 C C -0.957 174.081 174.990 0.081 0.000 1.560 135 C CA -0.983 58.094 59.018 0.098 0.000 1.229 135 C CB 1.465 29.259 27.740 0.090 0.000 1.823 135 C HN 0.817 nan 8.230 nan 0.000 0.440 136 Q N 0.252 120.105 119.800 0.088 0.000 2.195 136 Q HA 0.587 4.927 4.340 -0.000 0.000 0.250 136 Q C -0.715 175.342 176.000 0.095 0.000 0.988 136 Q CA -0.734 55.117 55.803 0.080 0.000 0.911 136 Q CB 1.597 30.376 28.738 0.069 0.000 1.258 136 Q HN 0.678 nan 8.270 nan 0.000 0.475 137 L N 1.061 122.334 121.223 0.083 0.000 2.456 137 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 137 L C 0.201 177.114 176.870 0.072 0.000 1.189 137 L CA 1.219 56.108 54.840 0.081 0.000 0.846 137 L CB 0.289 42.379 42.059 0.052 0.000 1.111 137 L HN 0.866 nan 8.230 nan 0.000 0.475 138 A N 2.305 125.172 122.820 0.079 0.000 2.715 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.301 138 A C 0.391 178.018 177.584 0.071 0.000 1.515 138 A CA 1.244 53.317 52.037 0.061 0.000 0.816 138 A CB -1.963 17.040 19.000 0.005 0.000 1.004 138 A HN 0.561 nan 8.150 nan 0.000 0.483 139 K N 0.086 120.551 120.400 0.107 0.000 2.156 139 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 139 K C 0.189 176.848 176.600 0.099 0.000 0.950 139 K CA -0.421 55.917 56.287 0.085 0.000 0.849 139 K CB 1.038 33.587 32.500 0.081 0.000 1.100 139 K HN 0.261 nan 8.250 nan 0.000 0.434 140 T N 1.714 116.286 114.554 0.031 0.000 2.792 140 T HA 0.028 4.378 4.350 -0.000 0.000 0.286 140 T C -0.034 174.684 174.700 0.029 0.000 0.970 140 T CA 0.215 62.297 62.100 -0.030 0.000 1.187 140 T CB -0.504 68.234 68.868 -0.216 0.000 0.915 140 T HN 0.402 nan 8.240 nan 0.000 0.529 141 C N 8.380 127.762 119.300 0.137 0.000 2.301 141 C HA 0.352 4.812 4.460 -0.000 0.000 0.313 141 C C -1.932 173.211 174.990 0.255 0.000 1.121 141 C CA -1.937 57.223 59.018 0.237 0.000 1.507 141 C CB 0.117 28.122 27.740 0.442 0.000 1.975 141 C HN 0.632 nan 8.230 nan 0.000 0.425 142 P HA 0.194 nan 4.420 nan 0.000 0.276 142 P C -0.699 176.749 177.300 0.245 0.000 1.253 142 P CA 0.475 63.735 63.100 0.266 0.000 0.766 142 P CB 1.076 32.901 31.700 0.208 0.000 0.845 143 V N 5.229 125.274 119.914 0.218 0.000 2.409 143 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 143 V C 0.444 176.570 176.094 0.054 0.000 1.020 143 V CA -0.546 61.875 62.300 0.202 0.000 0.848 143 V CB 1.436 33.502 31.823 0.405 0.000 0.990 143 V HN 0.466 nan 8.190 nan 0.000 0.430 144 Q N 4.056 123.816 119.800 -0.068 0.000 2.257 144 Q HA 0.569 4.909 4.340 -0.000 0.000 0.255 144 Q C -1.377 174.651 176.000 0.046 0.000 0.920 144 Q CA -0.826 54.967 55.803 -0.016 0.000 0.927 144 Q CB 2.104 30.919 28.738 0.128 0.000 1.229 144 Q HN 0.469 nan 8.270 nan 0.000 0.433 145 L N 2.819 124.072 121.223 0.050 0.000 2.265 145 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 145 L C -1.187 175.726 176.870 0.072 0.000 1.033 145 L CA -0.012 54.952 54.840 0.207 0.000 0.814 145 L CB 0.303 42.574 42.059 0.354 0.000 1.203 145 L HN 0.525 nan 8.230 nan 0.000 0.423 146 W N 4.425 125.731 121.300 0.010 0.000 2.329 146 W HA 0.665 5.325 4.660 -0.000 0.000 0.312 146 W C -0.355 176.223 176.519 0.098 0.000 1.054 146 W CA -0.740 56.615 57.345 0.015 0.000 1.245 146 W CB 1.597 31.012 29.460 -0.075 0.000 1.255 146 W HN 0.193 nan 8.180 nan 0.000 0.436 147 V N 5.160 125.217 119.914 0.239 0.000 2.588 147 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 147 V C 0.497 176.687 176.094 0.160 0.000 1.042 147 V CA -0.392 62.030 62.300 0.204 0.000 0.877 147 V CB 1.830 33.712 31.823 0.098 0.000 0.996 147 V HN 0.591 nan 8.190 nan 0.000 0.425 148 D N 3.138 123.631 120.400 0.156 0.000 2.077 148 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 148 D C 0.847 177.213 176.300 0.111 0.000 0.986 148 D CA 1.896 55.968 54.000 0.120 0.000 0.829 148 D CB 0.094 40.948 40.800 0.090 0.000 0.983 148 D HN 0.721 nan 8.370 nan 0.000 0.453 149 S N 0.912 116.698 115.700 0.144 0.000 2.448 149 S HA 0.303 4.773 4.470 -0.000 0.000 0.320 149 S C 0.095 174.818 174.600 0.205 0.000 1.071 149 S CA -0.882 57.413 58.200 0.158 0.000 1.113 149 S CB 1.026 64.311 63.200 0.141 0.000 0.972 149 S HN 0.152 nan 8.310 nan 0.000 0.465 150 T N 2.262 116.889 114.554 0.122 0.000 2.709 150 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 150 T C -2.291 172.421 174.700 0.020 0.000 1.008 150 T CA -0.635 61.519 62.100 0.090 0.000 1.194 150 T CB -0.975 67.947 68.868 0.091 0.000 0.986 150 T HN 0.415 nan 8.240 nan 0.000 0.508 151 P HA 0.200 nan 4.420 nan 0.000 0.270 151 P C -1.809 175.368 177.300 -0.205 0.000 1.227 151 P CA -1.226 61.505 63.100 -0.616 0.000 0.788 151 P CB -0.242 30.894 31.700 -0.939 0.000 0.926 152 P HA 0.165 nan 4.420 nan 0.000 0.274 152 P C -2.461 174.818 177.300 -0.035 0.000 1.260 152 P CA -1.188 61.886 63.100 -0.044 0.000 0.793 152 P CB -0.866 30.828 31.700 -0.009 0.000 1.048 153 P HA 0.141 nan 4.420 nan 0.000 0.279 153 P C 0.614 177.903 177.300 -0.018 0.000 1.239 153 P CA 0.397 63.490 63.100 -0.011 0.000 0.789 153 P CB 0.442 32.133 31.700 -0.015 0.000 0.933 154 G N 1.319 110.109 108.800 -0.016 0.000 2.159 154 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 154 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 154 G C 0.169 175.052 174.900 -0.028 0.000 0.986 154 G CA -0.141 44.946 45.100 -0.022 0.000 0.651 154 G HN 0.649 nan 8.290 nan 0.000 0.523 155 T N 1.095 115.634 114.554 -0.024 0.000 2.869 155 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 155 T C 0.555 175.247 174.700 -0.013 0.000 0.987 155 T CA 0.157 62.220 62.100 -0.062 0.000 1.109 155 T CB 1.194 69.965 68.868 -0.163 0.000 0.932 155 T HN 0.443 nan 8.240 nan 0.000 0.518 156 R N 1.247 121.717 120.500 -0.050 0.000 2.778 156 R HA 0.666 5.006 4.340 -0.000 0.000 0.277 156 R C -1.123 175.151 176.300 -0.044 0.000 0.977 156 R CA -0.770 55.316 56.100 -0.023 0.000 0.950 156 R CB 1.692 31.976 30.300 -0.027 0.000 1.165 156 R HN 0.376 nan 8.270 nan 0.000 0.474 157 V N 2.595 122.514 119.914 0.008 0.000 2.275 157 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 157 V C 0.010 176.156 176.094 0.088 0.000 1.028 157 V CA -0.679 61.647 62.300 0.043 0.000 0.810 157 V CB 0.704 32.597 31.823 0.117 0.000 1.043 157 V HN 0.563 nan 8.190 nan 0.000 0.453 158 R N 3.339 123.877 120.500 0.064 0.000 2.410 158 R HA 0.775 5.115 4.340 -0.000 0.000 0.288 158 R C -0.330 176.020 176.300 0.083 0.000 1.051 158 R CA -0.137 56.001 56.100 0.062 0.000 1.021 158 R CB 1.483 31.803 30.300 0.032 0.000 1.032 158 R HN 0.701 nan 8.270 nan 0.000 0.481 159 A N 4.954 127.799 122.820 0.042 0.000 2.365 159 A HA 0.640 4.960 4.320 -0.000 0.000 0.318 159 A C -1.016 176.541 177.584 -0.045 0.000 1.091 159 A CA -0.807 51.201 52.037 -0.049 0.000 0.763 159 A CB 1.648 20.473 19.000 -0.292 0.000 1.248 159 A HN 0.821 nan 8.150 nan 0.000 0.442 160 M N 1.735 121.296 119.600 -0.064 0.000 2.520 160 M HA 0.684 5.164 4.480 -0.000 0.000 0.283 160 M C -1.449 174.793 176.300 -0.096 0.000 1.237 160 M CA -0.498 54.774 55.300 -0.047 0.000 0.885 160 M CB 2.160 34.752 32.600 -0.013 0.000 1.727 160 M HN 1.043 nan 8.290 nan 0.000 0.468 161 A N 4.245 127.002 122.820 -0.106 0.000 2.350 161 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 161 A C -1.036 176.416 177.584 -0.219 0.000 1.118 161 A CA -0.739 51.201 52.037 -0.161 0.000 0.783 161 A CB 0.947 19.861 19.000 -0.142 0.000 1.236 161 A HN 0.927 nan 8.150 nan 0.000 0.457 162 I N -2.495 117.928 120.570 -0.245 0.000 3.343 162 I HA 0.678 4.848 4.170 -0.000 0.000 0.315 162 I C -1.608 174.325 176.117 -0.307 0.000 1.153 162 I CA -1.233 59.907 61.300 -0.265 0.000 0.952 162 I CB 1.745 39.686 38.000 -0.099 0.000 1.287 162 I HN 0.484 nan 8.210 nan 0.000 0.472 163 Y N 1.599 121.898 120.300 -0.003 0.000 2.385 163 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 163 Y C 1.339 177.249 175.900 0.018 0.000 0.965 163 Y CA -0.579 57.526 58.100 0.009 0.000 1.180 163 Y CB 1.421 39.906 38.460 0.043 0.000 1.139 163 Y HN 0.590 nan 8.280 nan 0.000 0.502 164 K N 1.924 122.413 120.400 0.149 0.000 2.144 164 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 164 K C -0.032 176.625 176.600 0.096 0.000 1.047 164 K CA 1.415 57.753 56.287 0.085 0.000 0.927 164 K CB 0.147 32.676 32.500 0.049 0.000 0.716 164 K HN 0.706 nan 8.250 nan 0.000 0.454 165 Q N 0.617 120.500 119.800 0.138 0.000 2.293 165 Q HA -0.001 4.338 4.340 -0.000 0.000 0.263 165 Q C 1.180 177.225 176.000 0.074 0.000 1.002 165 Q CA -0.022 55.846 55.803 0.109 0.000 0.910 165 Q CB 1.537 30.374 28.738 0.165 0.000 1.185 165 Q HN 0.354 nan 8.270 nan 0.000 0.401 166 S N 2.864 118.576 115.700 0.019 0.000 2.380 166 S HA -0.311 4.159 4.470 -0.000 0.000 0.229 166 S C 1.654 176.212 174.600 -0.069 0.000 1.043 166 S CA 1.679 59.875 58.200 -0.007 0.000 1.038 166 S CB -0.206 62.984 63.200 -0.016 0.000 0.872 166 S HN 0.751 nan 8.310 nan 0.000 0.456 167 Q N 1.582 121.276 119.800 -0.177 0.000 2.197 167 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 167 Q C 1.005 176.731 176.000 -0.456 0.000 0.984 167 Q CA 2.150 57.737 55.803 -0.361 0.000 0.869 167 Q CB -0.941 27.474 28.738 -0.539 0.000 0.906 167 Q HN 0.947 nan 8.270 nan 0.000 0.426 168 H N -1.040 118.016 119.070 -0.023 0.000 2.672 168 H HA 0.341 4.897 4.556 -0.000 0.000 0.277 168 H C 1.402 176.778 175.328 0.078 0.000 1.074 168 H CA -0.096 55.927 56.048 -0.042 0.000 1.173 168 H CB 0.308 29.944 29.762 -0.210 0.000 1.558 168 H HN 0.075 nan 8.280 nan 0.000 0.539 169 M N 1.072 120.760 119.600 0.146 0.000 2.435 169 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 169 M C 1.476 177.858 176.300 0.137 0.000 1.065 169 M CA 1.475 56.868 55.300 0.155 0.000 1.076 169 M CB 0.075 32.724 32.600 0.082 0.000 1.403 169 M HN 0.425 nan 8.290 nan 0.000 0.454 170 T N -3.346 111.278 114.554 0.116 0.000 3.067 170 T HA 0.090 4.440 4.350 -0.000 0.000 0.257 170 T C 0.663 175.440 174.700 0.129 0.000 1.105 170 T CA -0.119 62.041 62.100 0.100 0.000 1.104 170 T CB -0.129 68.778 68.868 0.065 0.000 0.925 170 T HN 0.384 nan 8.240 nan 0.000 0.498 171 E N 1.198 121.508 120.200 0.183 0.000 2.373 171 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 171 E C -0.888 175.863 176.600 0.252 0.000 1.032 171 E CA -0.434 56.088 56.400 0.203 0.000 0.889 171 E CB 0.924 30.733 29.700 0.183 0.000 0.984 171 E HN 0.095 nan 8.360 nan 0.000 0.425 172 V N 4.651 124.651 119.914 0.143 0.000 2.461 172 V HA 0.064 4.184 4.120 -0.000 0.000 0.275 172 V C -0.010 176.063 176.094 -0.034 0.000 1.047 172 V CA -0.583 61.732 62.300 0.025 0.000 0.955 172 V CB 1.310 33.112 31.823 -0.036 0.000 0.988 172 V HN 0.435 nan 8.190 nan 0.000 0.471 173 V N 7.919 127.696 119.914 -0.227 0.000 2.439 173 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 173 V C 0.623 176.553 176.094 -0.274 0.000 1.040 173 V CA 0.014 62.108 62.300 -0.343 0.000 1.002 173 V CB -0.009 31.503 31.823 -0.519 0.000 1.000 173 V HN 1.073 nan 8.190 nan 0.000 0.477 174 R N 4.658 125.056 120.500 -0.170 0.000 3.270 174 R HA 0.690 5.030 4.340 -0.000 0.000 0.252 174 R C -0.868 175.418 176.300 -0.024 0.000 1.331 174 R CA -1.250 54.745 56.100 -0.174 0.000 1.028 174 R CB 1.603 31.745 30.300 -0.263 0.000 1.450 174 R HN 0.382 nan 8.270 nan 0.000 0.471 175 R N 0.406 120.916 120.500 0.015 0.000 2.540 175 R HA 0.363 4.703 4.340 -0.000 0.000 0.287 175 R C 0.222 176.563 176.300 0.069 0.000 0.980 175 R CA -0.617 55.527 56.100 0.073 0.000 0.966 175 R CB 1.440 31.795 30.300 0.090 0.000 1.106 175 R HN 0.773 nan 8.270 nan 0.000 0.480 176 C N 1.362 120.715 119.300 0.088 0.000 2.741 176 C HA 0.123 4.583 4.460 -0.000 0.000 0.403 176 C C -1.065 173.957 174.990 0.054 0.000 1.282 176 C CA -1.271 57.777 59.018 0.050 0.000 2.053 176 C CB 0.296 28.038 27.740 0.003 0.000 2.731 176 C HN 0.647 nan 8.230 nan 0.000 0.680 177 P HA -0.188 nan 4.420 nan 0.000 0.215 177 P C 1.680 179.033 177.300 0.088 0.000 1.157 177 P CA 2.152 65.285 63.100 0.054 0.000 0.874 177 P CB -0.386 31.339 31.700 0.041 0.000 0.790 178 H N -0.866 118.197 119.070 -0.013 0.000 2.253 178 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 178 H C 1.943 177.321 175.328 0.083 0.000 1.064 178 H CA 1.790 57.835 56.048 -0.004 0.000 1.264 178 H CB -0.763 28.950 29.762 -0.082 0.000 1.371 178 H HN 0.212 nan 8.280 nan 0.000 0.493 179 H N 0.113 119.001 119.070 -0.303 0.000 2.431 179 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 179 H C 2.263 177.493 175.328 -0.163 0.000 1.115 179 H CA 1.369 57.231 56.048 -0.310 0.000 1.277 179 H CB 0.081 29.773 29.762 -0.118 0.000 1.372 179 H HN 0.702 nan 8.280 nan 0.000 0.516 180 E N 1.122 121.352 120.200 0.050 0.000 2.427 180 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 180 E C 1.507 178.113 176.600 0.010 0.000 1.028 180 E CA 0.402 56.821 56.400 0.032 0.000 0.864 180 E CB 0.152 29.883 29.700 0.051 0.000 0.813 180 E HN 0.378 nan 8.360 nan 0.000 0.514 181 R N -0.022 120.476 120.500 -0.003 0.000 2.393 181 R HA 0.255 4.595 4.340 -0.000 0.000 0.244 181 R C -0.081 176.215 176.300 -0.007 0.000 0.920 181 R CA -0.402 55.705 56.100 0.012 0.000 1.076 181 R CB 0.238 30.570 30.300 0.055 0.000 1.119 181 R HN 0.160 nan 8.270 nan 0.000 0.524 182 C N -0.068 119.199 119.300 -0.054 0.000 2.470 182 C HA 0.197 4.657 4.460 -0.000 0.000 0.350 182 C C 1.422 176.396 174.990 -0.026 0.000 1.341 182 C CA -0.294 58.693 59.018 -0.051 0.000 2.440 182 C CB 1.493 29.173 27.740 -0.101 0.000 2.295 182 C HN 0.320 nan 8.230 nan 0.000 0.645 183 S N 0.825 116.516 115.700 -0.015 0.000 2.519 183 S HA 0.075 4.545 4.470 -0.000 0.000 0.245 183 S C 0.220 174.808 174.600 -0.020 0.000 1.152 183 S CA -0.172 58.022 58.200 -0.011 0.000 1.175 183 S CB -0.591 62.611 63.200 0.003 0.000 0.829 183 S HN 0.853 nan 8.310 nan 0.000 0.472 184 D N -0.162 120.217 120.400 -0.036 0.000 2.363 184 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 184 D C 0.477 176.752 176.300 -0.042 0.000 1.093 184 D CA -0.193 53.783 54.000 -0.041 0.000 0.837 184 D CB -0.029 40.733 40.800 -0.064 0.000 0.948 184 D HN 0.157 nan 8.370 nan 0.000 0.507 185 S N 1.449 117.124 115.700 -0.042 0.000 2.555 185 S HA -0.048 4.422 4.470 -0.000 0.000 0.293 185 S C 1.115 175.689 174.600 -0.043 0.000 1.248 185 S CA -0.266 57.903 58.200 -0.052 0.000 1.096 185 S CB 0.278 63.450 63.200 -0.046 0.000 0.881 185 S HN 0.342 nan 8.310 nan 0.000 0.498 186 D N 4.007 124.377 120.400 -0.050 0.000 2.363 186 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 186 D C 1.354 177.639 176.300 -0.025 0.000 1.020 186 D CA 0.847 54.831 54.000 -0.028 0.000 0.892 186 D CB -0.261 40.531 40.800 -0.013 0.000 0.900 186 D HN 0.833 nan 8.370 nan 0.000 0.531 187 G N 0.975 109.749 108.800 -0.043 0.000 2.850 187 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.207 187 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.207 187 G C 1.056 175.930 174.900 -0.043 0.000 1.302 187 G CA 0.197 45.277 45.100 -0.033 0.000 0.832 187 G HN 0.340 nan 8.290 nan 0.000 0.543 188 L N 1.689 122.896 121.223 -0.026 0.000 2.034 188 L HA 0.473 4.813 4.340 -0.000 0.000 0.203 188 L C 2.215 178.991 176.870 -0.157 0.000 1.074 188 L CA 1.050 55.896 54.840 0.009 0.000 0.748 188 L CB -0.623 41.520 42.059 0.140 0.000 0.905 188 L HN 0.573 nan 8.230 nan 0.000 0.439 189 A N 0.787 123.349 122.820 -0.430 0.000 2.492 189 A HA 0.316 4.636 4.320 -0.000 0.000 0.254 189 A C -2.229 175.002 177.584 -0.589 0.000 1.091 189 A CA -0.998 50.346 52.037 -1.155 0.000 0.768 189 A CB -0.568 17.806 19.000 -1.043 0.000 1.028 189 A HN -0.004 nan 8.150 nan 0.000 0.498 190 P HA 0.111 nan 4.420 nan 0.000 0.270 190 P C -1.788 175.469 177.300 -0.071 0.000 1.223 190 P CA -1.128 61.862 63.100 -0.184 0.000 0.785 190 P CB 0.273 31.944 31.700 -0.048 0.000 0.923 191 P HA -0.111 nan 4.420 nan 0.000 0.234 191 P C 0.279 177.617 177.300 0.064 0.000 1.167 191 P CA 1.336 64.441 63.100 0.009 0.000 0.763 191 P CB 0.205 31.909 31.700 0.005 0.000 0.835 192 Q N -1.991 117.888 119.800 0.133 0.000 2.247 192 Q HA 0.121 4.461 4.340 -0.000 0.000 0.211 192 Q C 0.593 176.717 176.000 0.207 0.000 0.861 192 Q CA 0.098 56.001 55.803 0.167 0.000 0.949 192 Q CB -0.284 28.593 28.738 0.233 0.000 1.115 192 Q HN 0.468 nan 8.270 nan 0.000 0.507 193 H N 1.092 120.227 119.070 0.108 0.000 2.742 193 H HA 0.072 4.628 4.556 -0.000 0.000 0.302 193 H C 0.771 176.143 175.328 0.073 0.000 1.069 193 H CA -0.037 56.099 56.048 0.146 0.000 1.446 193 H CB 1.466 31.231 29.762 0.004 0.000 1.462 193 H HN 0.198 nan 8.280 nan 0.000 0.499 194 L N 4.730 126.033 121.223 0.134 0.000 1.988 194 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 194 L C 0.673 177.585 176.870 0.070 0.000 1.071 194 L CA 1.284 56.182 54.840 0.096 0.000 0.744 194 L CB 0.132 42.231 42.059 0.068 0.000 0.893 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 I N 0.492 121.084 120.570 0.036 0.000 2.575 195 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 195 I C 0.004 176.187 176.117 0.110 0.000 1.085 195 I CA 0.096 61.333 61.300 -0.104 0.000 1.403 195 I CB 0.822 38.696 38.000 -0.210 0.000 1.409 195 I HN 0.238 nan 8.210 nan 0.000 0.557 196 R N 3.658 124.221 120.500 0.104 0.000 2.698 196 R HA 0.641 4.981 4.340 -0.000 0.000 0.275 196 R C -1.570 174.924 176.300 0.324 0.000 1.001 196 R CA -0.863 55.406 56.100 0.281 0.000 0.896 196 R CB 2.694 33.088 30.300 0.156 0.000 1.218 196 R HN 0.310 nan 8.270 nan 0.000 0.462 197 V N 1.660 121.760 119.914 0.310 0.000 2.427 197 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 197 V C -0.103 176.049 176.094 0.096 0.000 1.034 197 V CA -0.497 61.888 62.300 0.140 0.000 0.893 197 V CB 1.521 33.358 31.823 0.023 0.000 0.982 197 V HN 0.698 nan 8.190 nan 0.000 0.452 198 E N 3.270 123.503 120.200 0.056 0.000 2.113 198 E HA 0.527 4.877 4.350 -0.000 0.000 0.273 198 E C 0.597 177.228 176.600 0.051 0.000 0.924 198 E CA 0.254 56.700 56.400 0.076 0.000 0.764 198 E CB 1.179 30.945 29.700 0.110 0.000 1.104 198 E HN 1.019 nan 8.360 nan 0.000 0.406 199 G N 4.461 113.278 108.800 0.029 0.000 2.165 199 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 199 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 199 G C -0.383 174.489 174.900 -0.047 0.000 1.035 199 G CA 0.061 45.160 45.100 -0.000 0.000 0.744 199 G HN 0.544 nan 8.290 nan 0.000 0.501 200 N N 0.090 118.764 118.700 -0.044 0.000 2.607 200 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 200 N C 1.591 177.072 175.510 -0.048 0.000 1.142 200 N CA -0.535 52.475 53.050 -0.068 0.000 0.810 200 N CB 0.844 39.272 38.487 -0.099 0.000 1.306 200 N HN 0.091 nan 8.380 nan 0.000 0.536 201 L N 1.763 122.961 121.223 -0.041 0.000 2.081 201 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 201 L C 1.606 178.453 176.870 -0.037 0.000 1.080 201 L CA 1.183 56.005 54.840 -0.029 0.000 0.754 201 L CB -0.145 41.896 42.059 -0.029 0.000 0.893 201 L HN 0.270 nan 8.230 nan 0.000 0.433 202 R N -0.004 120.464 120.500 -0.054 0.000 2.541 202 R HA 0.142 4.482 4.340 -0.000 0.000 0.245 202 R C 0.192 176.444 176.300 -0.080 0.000 1.154 202 R CA -0.297 55.767 56.100 -0.060 0.000 1.179 202 R CB -0.169 30.093 30.300 -0.063 0.000 1.189 202 R HN 0.106 nan 8.270 nan 0.000 0.526 203 V N 0.975 120.833 119.914 -0.092 0.000 3.133 203 V HA 0.098 4.218 4.120 -0.000 0.000 0.305 203 V C 0.027 176.000 176.094 -0.202 0.000 1.084 203 V CA -0.035 62.164 62.300 -0.169 0.000 1.089 203 V CB 1.578 33.286 31.823 -0.191 0.000 1.073 203 V HN 0.332 nan 8.190 nan 0.000 0.477 204 E N 2.942 122.938 120.200 -0.340 0.000 2.304 204 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 204 E C -2.238 174.092 176.600 -0.450 0.000 0.898 204 E CA -0.617 55.621 56.400 -0.270 0.000 0.764 204 E CB 1.747 31.366 29.700 -0.135 0.000 1.216 204 E HN 0.652 nan 8.360 nan 0.000 0.419 205 Y N 3.242 123.477 120.300 -0.109 0.000 2.334 205 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 205 Y C -0.257 175.585 175.900 -0.097 0.000 0.960 205 Y CA -0.724 57.259 58.100 -0.195 0.000 1.164 205 Y CB 1.413 39.583 38.460 -0.483 0.000 1.155 205 Y HN 0.444 nan 8.280 nan 0.000 0.478 206 L N 3.670 124.970 121.223 0.128 0.000 2.331 206 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 206 L C -0.528 176.428 176.870 0.143 0.000 1.022 206 L CA -0.138 54.766 54.840 0.107 0.000 0.812 206 L CB 1.375 43.470 42.059 0.060 0.000 1.257 206 L HN 0.524 nan 8.230 nan 0.000 0.435 207 D N 3.009 123.454 120.400 0.075 0.000 2.517 207 D HA 0.072 4.712 4.640 -0.000 0.000 0.301 207 D C -0.865 175.469 176.300 0.056 0.000 1.202 207 D CA -0.163 53.862 54.000 0.041 0.000 0.910 207 D CB 0.451 41.261 40.800 0.017 0.000 1.021 207 D HN 0.586 nan 8.370 nan 0.000 0.499 208 D N 1.885 122.314 120.400 0.049 0.000 2.854 208 D HA -0.143 4.497 4.640 -0.000 0.000 0.243 208 D C 1.573 177.830 176.300 -0.071 0.000 1.243 208 D CA 0.325 54.319 54.000 -0.011 0.000 0.883 208 D CB 0.561 41.349 40.800 -0.021 0.000 1.145 208 D HN 0.420 nan 8.370 nan 0.000 0.555 209 R N 2.803 123.257 120.500 -0.076 0.000 2.341 209 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 209 R C 0.952 177.040 176.300 -0.354 0.000 1.082 209 R CA 0.898 56.932 56.100 -0.110 0.000 1.017 209 R CB -0.153 30.124 30.300 -0.039 0.000 0.860 209 R HN 0.416 nan 8.270 nan 0.000 0.473 210 N N 0.399 118.862 118.700 -0.395 0.000 2.513 210 N HA -0.067 4.672 4.740 -0.000 0.000 0.196 210 N C 1.238 176.284 175.510 -0.773 0.000 1.041 210 N CA 1.146 53.892 53.050 -0.506 0.000 0.916 210 N CB 0.307 38.649 38.487 -0.242 0.000 1.172 210 N HN 0.280 nan 8.380 nan 0.000 0.444 211 T N -1.750 112.539 114.554 -0.441 0.000 3.100 211 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 211 T C 0.352 174.994 174.700 -0.096 0.000 1.118 211 T CA 0.029 61.983 62.100 -0.244 0.000 1.058 211 T CB -0.463 68.363 68.868 -0.070 0.000 0.953 211 T HN 0.235 nan 8.240 nan 0.000 0.515 212 F N -0.469 119.512 119.950 0.052 0.000 3.021 212 F HA -0.170 4.357 4.527 -0.000 0.000 0.294 212 F C 0.708 176.569 175.800 0.101 0.000 0.761 212 F CA -0.090 57.954 58.000 0.074 0.000 1.102 212 F CB -2.329 36.700 39.000 0.048 0.000 1.380 212 F HN 0.216 nan 8.300 nan 0.000 0.387 213 R N 0.388 121.000 120.500 0.188 0.000 2.441 213 R HA 0.410 4.750 4.340 -0.000 0.000 0.284 213 R C 0.100 176.544 176.300 0.241 0.000 1.070 213 R CA -0.061 56.130 56.100 0.151 0.000 1.047 213 R CB 0.432 30.776 30.300 0.073 0.000 1.016 213 R HN 0.314 nan 8.270 nan 0.000 0.477 214 H N 0.575 119.616 119.070 -0.048 0.000 2.467 214 H HA 0.487 5.043 4.556 -0.000 0.000 0.331 214 H C -0.386 174.959 175.328 0.028 0.000 1.120 214 H CA -0.559 55.424 56.048 -0.109 0.000 1.270 214 H CB 1.572 31.072 29.762 -0.438 0.000 1.466 214 H HN 0.715 nan 8.280 nan 0.000 0.504 215 S N 1.560 117.438 115.700 0.296 0.000 2.567 215 S HA 0.341 4.811 4.470 -0.000 0.000 0.270 215 S C -1.361 173.379 174.600 0.232 0.000 1.152 215 S CA -0.957 57.375 58.200 0.219 0.000 0.835 215 S CB 1.824 65.089 63.200 0.109 0.000 1.115 215 S HN 0.398 nan 8.310 nan 0.000 0.459 216 V N 1.762 121.736 119.914 0.100 0.000 2.483 216 V HA 0.770 4.890 4.120 -0.000 0.000 0.297 216 V C -1.282 174.757 176.094 -0.092 0.000 1.027 216 V CA -0.418 61.806 62.300 -0.127 0.000 0.855 216 V CB 1.197 32.918 31.823 -0.170 0.000 0.995 216 V HN 0.978 nan 8.190 nan 0.000 0.424 217 V N 6.951 126.776 119.914 -0.148 0.000 2.555 217 V HA 0.761 4.881 4.120 -0.000 0.000 0.302 217 V C -0.198 175.838 176.094 -0.096 0.000 1.038 217 V CA -0.504 61.754 62.300 -0.069 0.000 0.887 217 V CB 1.740 33.534 31.823 -0.048 0.000 0.991 217 V HN 0.968 nan 8.190 nan 0.000 0.434 218 V N 1.971 121.860 119.914 -0.042 0.000 2.789 218 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 218 V C -2.962 173.113 176.094 -0.032 0.000 1.073 218 V CA -2.966 59.299 62.300 -0.059 0.000 0.921 218 V CB 1.881 33.665 31.823 -0.065 0.000 1.009 218 V HN 0.672 nan 8.190 nan 0.000 0.426 219 P HA 0.109 nan 4.420 nan 0.000 0.262 219 P C -0.822 176.461 177.300 -0.028 0.000 1.199 219 P CA 0.355 63.434 63.100 -0.035 0.000 0.763 219 P CB -0.126 31.539 31.700 -0.059 0.000 0.790 220 Y N 4.061 124.295 120.300 -0.109 0.000 2.550 220 Y HA 0.087 4.637 4.550 -0.000 0.000 0.343 220 Y C 0.339 176.168 175.900 -0.118 0.000 1.245 220 Y CA 0.460 58.486 58.100 -0.123 0.000 1.462 220 Y CB 0.511 38.875 38.460 -0.160 0.000 1.340 220 Y HN 0.431 nan 8.280 nan 0.000 0.604 221 E N 6.332 125.824 120.200 -1.180 0.000 2.331 221 E HA 0.311 4.661 4.350 -0.000 0.000 0.275 221 E C -2.761 173.160 176.600 -1.131 0.000 0.895 221 E CA -2.427 53.437 56.400 -0.893 0.000 0.753 221 E CB 2.034 31.461 29.700 -0.454 0.000 1.216 221 E HN 0.418 nan 8.360 nan 0.000 0.434 222 P HA 0.138 nan 4.420 nan 0.000 0.271 222 P C -2.563 174.573 177.300 -0.273 0.000 1.218 222 P CA -1.442 61.432 63.100 -0.376 0.000 0.780 222 P CB -0.249 31.331 31.700 -0.201 0.000 0.901 223 P HA 0.031 nan 4.420 nan 0.000 0.258 223 P C -0.279 176.927 177.300 -0.157 0.000 1.172 223 P CA 0.710 63.700 63.100 -0.183 0.000 0.762 223 P CB -0.000 31.595 31.700 -0.175 0.000 0.764 224 E N 1.542 121.649 120.200 -0.156 0.000 2.452 224 E HA 0.065 4.414 4.350 -0.000 0.000 0.261 224 E C 0.043 176.583 176.600 -0.100 0.000 0.987 224 E CA -0.159 56.167 56.400 -0.124 0.000 0.926 224 E CB 0.047 29.677 29.700 -0.116 0.000 0.934 224 E HN 0.264 nan 8.360 nan 0.000 0.452 225 V N 1.706 121.572 119.914 -0.081 0.000 2.486 225 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 225 V C 1.314 177.374 176.094 -0.057 0.000 0.991 225 V CA 0.853 63.115 62.300 -0.063 0.000 1.142 225 V CB -0.514 31.278 31.823 -0.051 0.000 0.926 225 V HN 0.886 nan 8.190 nan 0.000 0.472 226 G N 2.333 111.100 108.800 -0.055 0.000 2.421 226 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.188 226 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.188 226 G C 0.222 175.090 174.900 -0.053 0.000 1.001 226 G CA 0.139 45.212 45.100 -0.044 0.000 0.693 226 G HN 1.292 nan 8.290 nan 0.000 0.479 227 S N -0.301 115.349 115.700 -0.083 0.000 2.566 227 S HA 0.598 5.068 4.470 -0.000 0.000 0.298 227 S C -0.359 174.140 174.600 -0.169 0.000 1.083 227 S CA 0.065 58.194 58.200 -0.119 0.000 0.978 227 S CB 1.609 64.726 63.200 -0.138 0.000 1.073 227 S HN 0.127 nan 8.310 nan 0.000 0.491 228 D N 0.877 121.127 120.400 -0.250 0.000 2.402 228 D HA 0.261 4.901 4.640 -0.000 0.000 0.216 228 D C -0.062 175.861 176.300 -0.629 0.000 1.128 228 D CA 0.071 53.875 54.000 -0.327 0.000 0.833 228 D CB 0.112 40.781 40.800 -0.219 0.000 0.971 228 D HN 0.571 nan 8.370 nan 0.000 0.503 229 C N -2.000 116.907 119.300 -0.654 0.000 3.239 229 C HA 0.662 5.122 4.460 -0.000 0.000 0.329 229 C C -0.262 174.479 174.990 -0.414 0.000 1.252 229 C CA -0.904 57.649 59.018 -0.775 0.000 1.323 229 C CB 1.200 27.950 27.740 -1.651 0.000 1.663 229 C HN 0.010 nan 8.230 nan 0.000 0.487 230 T N 3.155 117.551 114.554 -0.264 0.000 2.780 230 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 230 T C 0.211 174.830 174.700 -0.135 0.000 0.949 230 T CA 0.332 62.335 62.100 -0.162 0.000 1.074 230 T CB 0.793 69.631 68.868 -0.050 0.000 0.910 230 T HN 0.868 nan 8.240 nan 0.000 0.501 231 T N 4.443 118.902 114.554 -0.158 0.000 2.794 231 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 231 T C 0.029 174.598 174.700 -0.220 0.000 0.987 231 T CA -0.503 61.516 62.100 -0.135 0.000 0.993 231 T CB 0.594 69.401 68.868 -0.101 0.000 0.939 231 T HN 0.408 nan 8.240 nan 0.000 0.449 232 I N 2.113 122.569 120.570 -0.189 0.000 2.530 232 I HA 0.361 4.531 4.170 -0.000 0.000 0.297 232 I C -0.136 175.811 176.117 -0.284 0.000 1.011 232 I CA -0.976 60.114 61.300 -0.350 0.000 1.107 232 I CB 1.879 39.618 38.000 -0.435 0.000 1.285 232 I HN 0.636 nan 8.210 nan 0.000 0.436 233 H N 5.001 123.865 119.070 -0.342 0.000 2.597 233 H HA 0.381 4.937 4.556 -0.000 0.000 0.303 233 H C -1.364 173.818 175.328 -0.244 0.000 1.057 233 H CA -0.618 55.309 56.048 -0.203 0.000 1.261 233 H CB 0.819 30.526 29.762 -0.091 0.000 1.397 233 H HN 0.360 nan 8.280 nan 0.000 0.461 234 Y N 1.703 122.107 120.300 0.174 0.000 2.420 234 Y HA 0.257 4.807 4.550 -0.000 0.000 0.334 234 Y C 0.206 176.113 175.900 0.010 0.000 1.094 234 Y CA -1.103 57.024 58.100 0.044 0.000 1.126 234 Y CB 1.262 39.715 38.460 -0.012 0.000 1.217 234 Y HN 0.615 nan 8.280 nan 0.000 0.462 235 N N 1.980 120.743 118.700 0.105 0.000 2.399 235 N HA 0.212 4.952 4.740 -0.000 0.000 0.284 235 N C -1.818 173.668 175.510 -0.041 0.000 1.025 235 N CA -0.766 52.332 53.050 0.080 0.000 0.885 235 N CB 1.191 39.731 38.487 0.089 0.000 1.339 235 N HN 0.472 nan 8.380 nan 0.000 0.487 236 Y N 1.582 121.949 120.300 0.112 0.000 2.350 236 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 236 Y C 1.156 177.077 175.900 0.034 0.000 1.006 236 Y CA -0.616 57.529 58.100 0.075 0.000 1.166 236 Y CB 0.944 39.445 38.460 0.068 0.000 1.168 236 Y HN 0.315 nan 8.280 nan 0.000 0.502 237 M N 3.399 123.073 119.600 0.123 0.000 2.853 237 M HA 0.235 4.715 4.480 -0.000 0.000 0.274 237 M C -0.690 175.594 176.300 -0.026 0.000 1.289 237 M CA -0.039 55.261 55.300 0.000 0.000 1.031 237 M CB -0.627 31.953 32.600 -0.033 0.000 1.352 237 M HN 0.616 nan 8.290 nan 0.000 0.485 238 C N 1.045 120.403 119.300 0.096 0.000 3.254 238 C HA 0.353 4.813 4.460 -0.000 0.000 0.405 238 C C -0.953 174.157 174.990 0.200 0.000 1.027 238 C CA -1.053 58.102 59.018 0.228 0.000 1.192 238 C CB 1.309 29.201 27.740 0.253 0.000 1.567 238 C HN 0.591 nan 8.230 nan 0.000 0.582 239 N N 2.299 121.142 118.700 0.237 0.000 2.525 239 N HA 0.113 4.853 4.740 -0.000 0.000 0.271 239 N C 1.083 176.651 175.510 0.097 0.000 1.194 239 N CA 0.477 53.613 53.050 0.144 0.000 0.964 239 N CB 1.527 40.102 38.487 0.147 0.000 1.126 239 N HN 0.880 nan 8.380 nan 0.000 0.452 240 S N -0.652 115.082 115.700 0.058 0.000 2.603 240 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 240 S C 1.531 176.152 174.600 0.036 0.000 0.972 240 S CA 0.658 58.882 58.200 0.040 0.000 0.935 240 S CB -0.248 62.959 63.200 0.012 0.000 0.769 240 S HN 0.612 nan 8.310 nan 0.000 0.536 241 S N 0.252 115.976 115.700 0.040 0.000 2.470 241 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 241 S C 1.725 176.332 174.600 0.012 0.000 1.024 241 S CA 0.407 58.621 58.200 0.023 0.000 0.931 241 S CB -1.148 62.069 63.200 0.028 0.000 0.791 241 S HN 0.643 nan 8.310 nan 0.000 0.513 242 C N 1.483 120.797 119.300 0.023 0.000 2.421 242 C HA 0.222 4.682 4.460 -0.000 0.000 0.296 242 C C 1.986 176.973 174.990 -0.005 0.000 1.470 242 C CA 0.638 59.656 59.018 -0.000 0.000 1.779 242 C CB -1.701 26.043 27.740 0.007 0.000 1.715 242 C HN 0.621 nan 8.230 nan 0.000 0.564 243 M N -1.458 118.141 119.600 -0.003 0.000 2.193 243 M HA 0.224 4.704 4.480 -0.000 0.000 0.365 243 M C 1.475 177.737 176.300 -0.064 0.000 0.877 243 M CA 0.761 56.042 55.300 -0.032 0.000 1.077 243 M CB 0.964 33.558 32.600 -0.011 0.000 1.967 243 M HN 0.329 nan 8.290 nan 0.000 0.668 244 G N -1.100 107.675 108.800 -0.042 0.000 3.812 244 G HA2 0.352 4.312 3.960 -0.000 0.000 0.149 244 G HA3 0.352 4.312 3.960 -0.000 0.000 0.149 244 G C 0.871 175.754 174.900 -0.029 0.000 1.225 244 G CA 0.454 45.522 45.100 -0.053 0.000 0.812 244 G HN 0.406 nan 8.290 nan 0.000 0.753 245 G N 1.673 110.466 108.800 -0.012 0.000 4.982 245 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.351 245 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.351 245 G C 1.419 176.320 174.900 0.001 0.000 1.462 245 G CA 1.249 46.348 45.100 -0.002 0.000 1.248 245 G HN 0.476 nan 8.290 nan 0.000 0.842 246 M N 2.587 122.184 119.600 -0.005 0.000 2.793 246 M HA 0.089 4.569 4.480 -0.000 0.000 0.215 246 M C 1.206 177.507 176.300 0.001 0.000 1.087 246 M CA 0.737 56.037 55.300 -0.001 0.000 1.033 246 M CB -1.754 30.843 32.600 -0.005 0.000 1.760 246 M HN 0.667 nan 8.290 nan 0.000 0.514 247 N N 0.919 119.619 118.700 0.001 0.000 2.780 247 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 247 N C 0.549 176.052 175.510 -0.010 0.000 1.076 247 N CA 0.272 53.324 53.050 0.002 0.000 0.688 247 N CB -0.217 38.279 38.487 0.016 0.000 0.957 247 N HN 0.379 nan 8.380 nan 0.000 0.551 248 R N 0.295 120.775 120.500 -0.034 0.000 2.075 248 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 248 R C 0.462 176.700 176.300 -0.105 0.000 1.114 248 R CA 0.944 57.007 56.100 -0.062 0.000 0.972 248 R CB 0.049 30.293 30.300 -0.093 0.000 0.869 248 R HN 0.216 nan 8.270 nan 0.000 0.437 249 R N 1.705 122.135 120.500 -0.117 0.000 2.505 249 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 249 R C -2.386 173.946 176.300 0.052 0.000 1.324 249 R CA -2.133 53.883 56.100 -0.140 0.000 1.432 249 R CB 0.974 31.091 30.300 -0.304 0.000 1.107 249 R HN 0.111 nan 8.270 nan 0.000 0.587 250 P HA 0.186 nan 4.420 nan 0.000 0.276 250 P C -0.088 177.278 177.300 0.110 0.000 1.243 250 P CA -0.334 62.804 63.100 0.064 0.000 0.768 250 P CB 0.829 32.547 31.700 0.029 0.000 0.856 251 I N 3.891 124.481 120.570 0.033 0.000 2.612 251 I HA 0.280 4.450 4.170 -0.000 0.000 0.295 251 I C 0.471 176.518 176.117 -0.117 0.000 1.011 251 I CA -0.521 60.749 61.300 -0.051 0.000 1.326 251 I CB 0.624 38.569 38.000 -0.092 0.000 1.427 251 I HN 0.218 nan 8.210 nan 0.000 0.537 252 L N 4.273 125.402 121.223 -0.155 0.000 2.410 252 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 252 L C -0.567 176.147 176.870 -0.259 0.000 0.983 252 L CA 0.048 54.772 54.840 -0.193 0.000 0.822 252 L CB 1.903 43.895 42.059 -0.113 0.000 1.285 252 L HN 0.583 nan 8.230 nan 0.000 0.409 253 T N 6.017 120.302 114.554 -0.448 0.000 2.799 253 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 253 T C -0.286 174.194 174.700 -0.368 0.000 0.973 253 T CA -0.185 61.610 62.100 -0.508 0.000 1.035 253 T CB 0.628 68.926 68.868 -0.950 0.000 0.932 253 T HN 0.298 nan 8.240 nan 0.000 0.469 254 I N 4.911 125.379 120.570 -0.169 0.000 2.359 254 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 254 I C -0.357 175.790 176.117 0.049 0.000 1.018 254 I CA -0.955 60.326 61.300 -0.031 0.000 1.173 254 I CB 1.043 39.037 38.000 -0.009 0.000 1.326 254 I HN 0.465 nan 8.210 nan 0.000 0.462 255 I N 5.911 126.579 120.570 0.164 0.000 2.291 255 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 255 I C 0.580 176.882 176.117 0.309 0.000 1.064 255 I CA 0.014 61.474 61.300 0.266 0.000 1.269 255 I CB 0.634 38.880 38.000 0.409 0.000 1.418 255 I HN 0.426 nan 8.210 nan 0.000 0.485 256 T N 7.432 122.112 114.554 0.209 0.000 2.794 256 T HA 0.442 4.791 4.350 -0.000 0.000 0.280 256 T C -0.210 174.521 174.700 0.051 0.000 0.987 256 T CA -0.422 61.773 62.100 0.159 0.000 0.993 256 T CB 1.765 70.688 68.868 0.091 0.000 0.939 256 T HN 0.300 nan 8.240 nan 0.000 0.449 257 L N 5.037 126.212 121.223 -0.080 0.000 2.301 257 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 257 L C -0.027 176.721 176.870 -0.203 0.000 1.022 257 L CA -0.272 54.363 54.840 -0.343 0.000 0.854 257 L CB 0.093 41.584 42.059 -0.947 0.000 1.226 257 L HN 0.687 nan 8.230 nan 0.000 0.429 258 E N 1.513 121.632 120.200 -0.134 0.000 2.249 258 E HA 0.543 4.893 4.350 -0.000 0.000 0.263 258 E C -1.063 175.480 176.600 -0.095 0.000 0.950 258 E CA -0.997 55.355 56.400 -0.080 0.000 0.827 258 E CB 1.317 30.998 29.700 -0.032 0.000 1.220 258 E HN 0.562 nan 8.360 nan 0.000 0.411 259 D N 0.295 120.658 120.400 -0.062 0.000 2.425 259 D HA -0.009 4.631 4.640 -0.000 0.000 0.274 259 D C 1.133 177.409 176.300 -0.039 0.000 1.242 259 D CA 0.005 53.971 54.000 -0.057 0.000 1.060 259 D CB 0.104 40.888 40.800 -0.028 0.000 1.112 259 D HN 0.401 nan 8.370 nan 0.000 0.561 260 S N -0.604 115.078 115.700 -0.030 0.000 2.353 260 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 260 S C 1.982 176.571 174.600 -0.018 0.000 1.035 260 S CA 1.431 59.617 58.200 -0.023 0.000 1.025 260 S CB -1.172 62.017 63.200 -0.018 0.000 0.902 260 S HN 0.440 nan 8.310 nan 0.000 0.440 261 S N 1.029 116.721 115.700 -0.013 0.000 2.399 261 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 261 S C 1.489 176.083 174.600 -0.010 0.000 1.022 261 S CA 0.910 59.104 58.200 -0.010 0.000 0.983 261 S CB -0.585 62.612 63.200 -0.005 0.000 0.803 261 S HN 1.305 nan 8.310 nan 0.000 0.480 262 G N 1.700 110.493 108.800 -0.012 0.000 2.186 262 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.130 262 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.130 262 G C -0.576 174.322 174.900 -0.004 0.000 1.031 262 G CA -0.741 44.352 45.100 -0.011 0.000 0.697 262 G HN 0.353 nan 8.290 nan 0.000 0.494 263 N N 0.362 119.062 118.700 0.001 0.000 2.479 263 N HA 0.436 5.176 4.740 -0.000 0.000 0.285 263 N C 0.291 175.817 175.510 0.027 0.000 1.075 263 N CA -0.551 52.507 53.050 0.014 0.000 0.967 263 N CB 2.112 40.611 38.487 0.020 0.000 1.137 263 N HN 0.316 nan 8.380 nan 0.000 0.472 264 L N 2.387 123.636 121.223 0.043 0.000 2.540 264 L HA -0.007 4.333 4.340 -0.000 0.000 0.276 264 L C 0.600 177.564 176.870 0.157 0.000 1.212 264 L CA 0.831 55.724 54.840 0.088 0.000 0.893 264 L CB 0.114 42.227 42.059 0.090 0.000 1.138 264 L HN 0.585 nan 8.230 nan 0.000 0.491 265 L N 4.338 125.648 121.223 0.145 0.000 2.948 265 L HA 0.521 4.861 4.340 -0.000 0.000 0.259 265 L C 0.700 177.659 176.870 0.148 0.000 1.136 265 L CA 0.203 55.145 54.840 0.171 0.000 0.959 265 L CB 0.367 42.434 42.059 0.014 0.000 1.370 265 L HN 0.797 nan 8.230 nan 0.000 0.552 266 G N 0.524 109.422 108.800 0.163 0.000 2.556 266 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 266 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 266 G C -1.836 173.343 174.900 0.465 0.000 1.516 266 G CA -0.526 44.740 45.100 0.278 0.000 0.824 266 G HN -0.059 nan 8.290 nan 0.000 0.535 267 R N 0.996 121.818 120.500 0.536 0.000 2.572 267 R HA 0.332 4.672 4.340 -0.000 0.000 0.273 267 R C -1.597 174.855 176.300 0.254 0.000 1.168 267 R CA -0.690 55.658 56.100 0.413 0.000 1.021 267 R CB 1.087 31.567 30.300 0.299 0.000 1.249 267 R HN 0.595 nan 8.270 nan 0.000 0.423 268 N N 0.798 119.609 118.700 0.185 0.000 2.469 268 N HA 0.518 5.258 4.740 -0.000 0.000 0.286 268 N C -1.401 174.220 175.510 0.184 0.000 1.275 268 N CA -0.594 52.519 53.050 0.104 0.000 0.790 268 N CB 2.267 40.719 38.487 -0.058 0.000 1.446 268 N HN 0.662 nan 8.380 nan 0.000 0.501 269 S N -0.455 115.369 115.700 0.208 0.000 2.537 269 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 269 S C -1.275 173.494 174.600 0.282 0.000 1.142 269 S CA -0.925 57.383 58.200 0.179 0.000 0.870 269 S CB 0.983 64.216 63.200 0.054 0.000 1.112 269 S HN 0.461 nan 8.310 nan 0.000 0.466 270 F N -0.901 119.109 119.950 0.100 0.000 2.588 270 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 270 F C -0.404 175.387 175.800 -0.014 0.000 1.082 270 F CA -1.139 56.902 58.000 0.069 0.000 0.929 270 F CB 1.042 40.074 39.000 0.054 0.000 1.254 270 F HN 0.736 nan 8.300 nan 0.000 0.455 271 E N 1.411 121.608 120.200 -0.005 0.000 2.354 271 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 271 E C -1.404 175.086 176.600 -0.183 0.000 1.036 271 E CA -0.571 55.745 56.400 -0.140 0.000 0.876 271 E CB 1.426 31.051 29.700 -0.124 0.000 1.009 271 E HN 0.614 nan 8.360 nan 0.000 0.416 272 V N 4.408 124.168 119.914 -0.258 0.000 2.709 272 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 272 V C -0.471 175.428 176.094 -0.325 0.000 1.062 272 V CA -0.806 61.300 62.300 -0.323 0.000 0.901 272 V CB 1.853 33.420 31.823 -0.427 0.000 1.003 272 V HN 0.651 nan 8.190 nan 0.000 0.425 273 R N 3.041 123.331 120.500 -0.350 0.000 2.473 273 R HA 0.625 4.965 4.340 -0.000 0.000 0.303 273 R C -1.791 174.438 176.300 -0.119 0.000 1.002 273 R CA -0.409 55.572 56.100 -0.199 0.000 0.884 273 R CB 1.848 32.058 30.300 -0.151 0.000 1.173 273 R HN 0.559 nan 8.270 nan 0.000 0.464 274 V N 5.987 125.844 119.914 -0.095 0.000 2.322 274 V HA 0.190 4.310 4.120 -0.000 0.000 0.258 274 V C 0.832 176.950 176.094 0.040 0.000 1.074 274 V CA -0.484 61.798 62.300 -0.031 0.000 0.909 274 V CB -0.384 31.436 31.823 -0.004 0.000 1.090 274 V HN 0.918 nan 8.190 nan 0.000 0.486 275 C N 2.793 122.132 119.300 0.065 0.000 3.363 275 C HA 0.979 5.439 4.460 -0.000 0.000 0.364 275 C C 1.369 176.400 174.990 0.068 0.000 2.827 275 C CA 0.142 59.204 59.018 0.073 0.000 1.656 275 C CB 1.401 29.195 27.740 0.089 0.000 3.126 275 C HN 0.682 nan 8.230 nan 0.000 0.506 276 A N -1.584 121.270 122.820 0.057 0.000 2.419 276 A HA 0.454 4.774 4.320 -0.000 0.000 0.233 276 A C 0.543 178.148 177.584 0.035 0.000 1.217 276 A CA 0.270 52.335 52.037 0.048 0.000 0.944 276 A CB -0.164 18.861 19.000 0.043 0.000 1.025 276 A HN 0.897 nan 8.150 nan 0.000 0.524 277 C N 0.370 119.688 119.300 0.030 0.000 3.445 277 C HA 0.348 4.808 4.460 -0.000 0.000 0.213 277 C C -1.750 173.233 174.990 -0.012 0.000 1.319 277 C CA -0.863 58.159 59.018 0.006 0.000 1.402 277 C CB 0.297 28.032 27.740 -0.008 0.000 1.819 277 C HN 0.325 nan 8.230 nan 0.000 0.491 278 P HA -0.147 nan 4.420 nan 0.000 0.214 278 P C 1.805 179.022 177.300 -0.137 0.000 1.169 278 P CA 2.231 65.337 63.100 0.011 0.000 0.908 278 P CB 0.169 31.918 31.700 0.083 0.000 0.791 279 G N -0.385 108.364 108.800 -0.084 0.000 2.469 279 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 279 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 279 G C 1.727 176.528 174.900 -0.165 0.000 1.150 279 G CA 1.094 46.127 45.100 -0.112 0.000 0.763 279 G HN 0.230 nan 8.290 nan 0.000 0.561 280 R N 0.512 120.934 120.500 -0.130 0.000 2.075 280 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 280 R C 2.271 178.455 176.300 -0.194 0.000 1.140 280 R CA 2.026 58.051 56.100 -0.125 0.000 0.928 280 R CB -0.588 29.668 30.300 -0.072 0.000 0.834 280 R HN 0.322 nan 8.270 nan 0.000 0.429 281 D N -0.445 119.825 120.400 -0.217 0.000 2.116 281 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 281 D C 2.051 178.009 176.300 -0.571 0.000 0.998 281 D CA 1.800 55.642 54.000 -0.263 0.000 0.836 281 D CB -0.090 40.641 40.800 -0.115 0.000 0.951 281 D HN 0.244 nan 8.370 nan 0.000 0.449 282 R N 0.824 120.693 120.500 -1.053 0.000 2.070 282 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 282 R C 2.306 178.321 176.300 -0.475 0.000 1.138 282 R CA 1.356 56.702 56.100 -1.256 0.000 0.936 282 R CB -0.121 29.541 30.300 -1.063 0.000 0.839 282 R HN 0.072 nan 8.270 nan 0.000 0.429 283 R N 0.101 120.407 120.500 -0.323 0.000 2.096 283 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 283 R C 2.283 178.502 176.300 -0.134 0.000 1.139 283 R CA 2.584 58.578 56.100 -0.176 0.000 0.952 283 R CB -0.520 29.701 30.300 -0.132 0.000 0.854 283 R HN 0.556 nan 8.270 nan 0.000 0.436 284 T N -1.652 112.820 114.554 -0.138 0.000 2.777 284 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 284 T C 1.659 176.321 174.700 -0.064 0.000 1.040 284 T CA 1.378 63.427 62.100 -0.085 0.000 1.141 284 T CB -0.303 68.521 68.868 -0.072 0.000 0.868 284 T HN 0.401 nan 8.240 nan 0.000 0.444 285 E N 1.141 121.296 120.200 -0.076 0.000 2.150 285 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 285 E C 2.430 179.027 176.600 -0.005 0.000 0.985 285 E CA 1.101 57.496 56.400 -0.008 0.000 0.814 285 E CB -0.083 29.661 29.700 0.073 0.000 0.752 285 E HN 0.702 nan 8.360 nan 0.000 0.466 286 E N 0.819 120.996 120.200 -0.038 0.000 2.072 286 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 286 E C 2.028 178.613 176.600 -0.025 0.000 0.985 286 E CA 0.635 57.019 56.400 -0.027 0.000 0.801 286 E CB -0.033 29.636 29.700 -0.051 0.000 0.750 286 E HN 0.241 nan 8.360 nan 0.000 0.452 287 E N 1.024 121.202 120.200 -0.035 0.000 2.160 287 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 287 E C 1.281 177.871 176.600 -0.017 0.000 0.991 287 E CA 0.697 57.081 56.400 -0.028 0.000 0.810 287 E CB 0.071 29.751 29.700 -0.033 0.000 0.742 287 E HN 0.140 nan 8.360 nan 0.000 0.466 288 N N 0.691 119.383 118.700 -0.012 0.000 2.567 288 N HA 0.012 4.752 4.740 -0.000 0.000 0.195 288 N C 0.193 175.702 175.510 -0.001 0.000 1.242 288 N CA 0.410 53.457 53.050 -0.005 0.000 0.884 288 N CB -0.092 38.396 38.487 0.001 0.000 1.007 288 N HN 0.147 nan 8.380 nan 0.000 0.450 289 L N 0.000 121.221 121.223 -0.004 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 289 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502