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 3mkp_1_A DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI RNcIIGEGES DATA SEQUENCE YKGTVSITKS GIKcQPWSSM IPHEHSFLPS SYRGKDLQEN YcRNPRGEEG DATA SEQUENCE GPWcFTSNPE VRYEVcDIPQ cSE 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.324 176.300 0.040 0.000 0.893 36 R CA 0.000 56.115 56.100 0.026 0.000 0.921 36 R CB 0.000 30.318 30.300 0.029 0.000 0.687 37 N N 0.092 118.826 118.700 0.057 0.000 2.527 37 N HA 0.132 4.871 4.740 -0.001 0.000 0.236 37 N C 0.265 175.864 175.510 0.148 0.000 0.999 37 N CA -0.192 52.910 53.050 0.088 0.000 0.935 37 N CB 1.269 39.815 38.487 0.099 0.000 1.132 37 N HN 0.666 nan 8.380 nan 0.000 0.511 38 T N 0.426 115.069 114.554 0.149 0.000 3.081 38 T HA 0.018 4.367 4.350 -0.001 0.000 0.255 38 T C 1.766 176.669 174.700 0.339 0.000 1.113 38 T CA -0.035 62.205 62.100 0.233 0.000 1.082 38 T CB -0.071 68.949 68.868 0.254 0.000 0.939 38 T HN 0.488 nan 8.240 nan 0.000 0.506 39 I N 1.393 122.080 120.570 0.196 0.000 2.248 39 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 39 I C 1.822 178.056 176.117 0.195 0.000 1.107 39 I CA 1.600 62.944 61.300 0.074 0.000 1.373 39 I CB -0.134 37.752 38.000 -0.189 0.000 1.055 39 I HN 0.325 nan 8.210 nan 0.000 0.418 40 H N 0.359 119.568 119.070 0.232 0.000 2.563 40 H HA -0.006 4.548 4.556 -0.002 0.000 0.272 40 H C 1.164 176.632 175.328 0.234 0.000 1.005 40 H CA 0.499 56.679 56.048 0.220 0.000 1.171 40 H CB -0.066 29.780 29.762 0.140 0.000 1.351 40 H HN 0.462 nan 8.280 nan 0.000 0.602 41 E N -0.032 120.397 120.200 0.382 0.000 2.437 41 E HA 0.093 4.442 4.350 -0.001 0.000 0.189 41 E C -0.689 175.966 176.600 0.091 0.000 1.054 41 E CA -0.111 56.413 56.400 0.206 0.000 0.874 41 E CB 0.363 30.130 29.700 0.112 0.000 1.011 41 E HN 0.258 nan 8.360 nan 0.000 0.474 42 F N 0.963 121.013 119.950 0.168 0.000 2.538 42 F HA 0.300 4.826 4.527 -0.002 0.000 0.325 42 F C 0.433 176.308 175.800 0.125 0.000 1.066 42 F CA -1.172 56.925 58.000 0.163 0.000 0.946 42 F CB 1.310 40.450 39.000 0.232 0.000 1.199 42 F HN -0.350 nan 8.300 nan 0.000 0.473 43 K N 3.145 123.689 120.400 0.240 0.000 2.316 43 K HA 0.137 4.456 4.320 -0.001 0.000 0.289 43 K C -0.438 176.221 176.600 0.098 0.000 1.070 43 K CA -0.311 56.057 56.287 0.135 0.000 0.928 43 K CB 0.473 32.981 32.500 0.012 0.000 1.039 43 K HN 0.596 nan 8.250 nan 0.000 0.480 44 K N 2.662 123.091 120.400 0.047 0.000 2.227 44 K HA 0.147 4.467 4.320 -0.001 0.000 0.280 44 K C -1.109 175.415 176.600 -0.127 0.000 1.041 44 K CA -0.372 55.790 56.287 -0.208 0.000 0.905 44 K CB 1.062 33.419 32.500 -0.239 0.000 1.068 44 K HN 0.415 nan 8.250 nan 0.000 0.470 45 S N 2.572 118.153 115.700 -0.198 0.000 2.498 45 S HA 0.373 4.842 4.470 -0.001 0.000 0.324 45 S C -0.443 174.072 174.600 -0.142 0.000 1.071 45 S CA -0.784 57.357 58.200 -0.098 0.000 1.113 45 S CB 1.434 64.604 63.200 -0.049 0.000 0.976 45 S HN 0.743 nan 8.310 nan 0.000 0.462 46 A N 3.082 125.850 122.820 -0.086 0.000 2.366 46 A HA 0.474 4.794 4.320 -0.001 0.000 0.249 46 A C 0.691 178.237 177.584 -0.062 0.000 1.084 46 A CA -0.382 51.610 52.037 -0.074 0.000 0.794 46 A CB -0.179 18.807 19.000 -0.023 0.000 1.034 46 A HN 0.920 nan 8.150 nan 0.000 0.491 47 K N -0.825 119.517 120.400 -0.098 0.000 2.975 47 K HA -0.164 4.155 4.320 -0.001 0.000 0.257 47 K C -0.425 176.013 176.600 -0.270 0.000 1.005 47 K CA 1.363 57.491 56.287 -0.265 0.000 0.738 47 K CB -2.206 30.073 32.500 -0.368 0.000 1.236 47 K HN 0.722 nan 8.250 nan 0.000 0.483 48 T N -0.516 113.991 114.554 -0.078 0.000 2.893 48 T HA 0.453 4.803 4.350 -0.001 0.000 0.293 48 T C -0.421 174.273 174.700 -0.010 0.000 1.027 48 T CA -0.592 61.489 62.100 -0.031 0.000 0.988 48 T CB 2.487 71.344 68.868 -0.018 0.000 1.043 48 T HN 0.170 nan 8.240 nan 0.000 0.461 49 T N 1.616 116.109 114.554 -0.101 0.000 2.831 49 T HA 0.804 5.154 4.350 -0.001 0.000 0.287 49 T C -1.706 172.908 174.700 -0.143 0.000 1.070 49 T CA -0.736 61.227 62.100 -0.228 0.000 1.010 49 T CB 0.816 69.163 68.868 -0.868 0.000 1.264 49 T HN 0.439 nan 8.240 nan 0.000 0.532 50 L N 2.752 123.901 121.223 -0.124 0.000 2.356 50 L HA 0.602 4.942 4.340 -0.001 0.000 0.277 50 L C -0.572 176.129 176.870 -0.281 0.000 0.996 50 L CA -1.153 53.576 54.840 -0.185 0.000 0.822 50 L CB 1.814 43.782 42.059 -0.151 0.000 1.256 50 L HN 0.491 nan 8.230 nan 0.000 0.413 51 I N 2.712 123.133 120.570 -0.248 0.000 2.359 51 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 51 I C 0.200 176.133 176.117 -0.307 0.000 0.987 51 I CA -0.713 60.450 61.300 -0.229 0.000 1.225 51 I CB 1.513 39.418 38.000 -0.157 0.000 1.366 51 I HN 0.663 nan 8.210 nan 0.000 0.466 52 K N 5.411 125.636 120.400 -0.292 0.000 2.297 52 K HA 0.451 4.771 4.320 -0.001 0.000 0.286 52 K C 0.009 176.467 176.600 -0.236 0.000 1.053 52 K CA -0.349 55.722 56.287 -0.360 0.000 0.940 52 K CB 1.749 34.094 32.500 -0.258 0.000 1.019 52 K HN 0.540 nan 8.250 nan 0.000 0.475 53 I N 0.673 121.092 120.570 -0.252 0.000 2.628 53 I HA -0.095 4.074 4.170 -0.001 0.000 0.255 53 I C 0.700 176.734 176.117 -0.138 0.000 1.119 53 I CA 0.162 61.362 61.300 -0.167 0.000 1.448 53 I CB 0.202 38.107 38.000 -0.158 0.000 1.133 53 I HN 0.844 nan 8.210 nan 0.000 0.438 54 D N 2.337 122.638 120.400 -0.164 0.000 2.382 54 D HA -0.001 4.639 4.640 -0.001 0.000 0.259 54 D C -1.720 174.526 176.300 -0.090 0.000 1.224 54 D CA -1.292 52.636 54.000 -0.119 0.000 0.894 54 D CB 1.596 42.319 40.800 -0.129 0.000 1.127 54 D HN 0.020 nan 8.370 nan 0.000 0.487 55 P HA -0.048 nan 4.420 nan 0.000 0.220 55 P C 0.778 178.067 177.300 -0.018 0.000 1.148 55 P CA 0.762 63.841 63.100 -0.036 0.000 0.803 55 P CB 0.232 31.916 31.700 -0.026 0.000 0.782 56 A N -1.383 121.427 122.820 -0.017 0.000 2.169 56 A HA 0.038 4.358 4.320 -0.001 0.000 0.212 56 A C 0.815 178.408 177.584 0.014 0.000 1.153 56 A CA 0.271 52.309 52.037 0.002 0.000 0.756 56 A CB -0.968 18.033 19.000 0.001 0.000 0.813 56 A HN 0.063 nan 8.150 nan 0.000 0.471 57 L N 1.281 122.507 121.223 0.005 0.000 2.455 57 L HA 0.144 4.483 4.340 -0.001 0.000 0.272 57 L C 0.357 177.268 176.870 0.068 0.000 1.174 57 L CA 0.350 55.212 54.840 0.037 0.000 0.869 57 L CB 0.476 42.546 42.059 0.019 0.000 1.130 57 L HN 0.270 nan 8.230 nan 0.000 0.474 58 K N 4.851 125.276 120.400 0.041 0.000 2.295 58 K HA 0.533 4.852 4.320 -0.001 0.000 0.270 58 K C -0.586 175.988 176.600 -0.043 0.000 1.011 58 K CA 0.044 56.343 56.287 0.021 0.000 0.953 58 K CB 0.902 33.417 32.500 0.025 0.000 0.956 58 K HN 0.423 nan 8.250 nan 0.000 0.477 59 I N 1.363 121.993 120.570 0.099 0.000 2.692 59 I HA 0.196 4.365 4.170 -0.001 0.000 0.293 59 I C -1.328 174.996 176.117 0.347 0.000 1.200 59 I CA -0.952 60.462 61.300 0.189 0.000 1.036 59 I CB 2.441 40.584 38.000 0.239 0.000 1.258 59 I HN 0.522 nan 8.210 nan 0.000 0.421 60 K N 3.983 124.687 120.400 0.506 0.000 2.378 60 K HA 0.750 5.070 4.320 -0.001 0.000 0.252 60 K C -0.948 175.955 176.600 0.505 0.000 0.931 60 K CA -0.290 56.299 56.287 0.504 0.000 0.794 60 K CB 1.912 34.717 32.500 0.510 0.000 1.181 60 K HN 0.622 nan 8.250 nan 0.000 0.425 61 T N -0.477 114.291 114.554 0.358 0.000 2.903 61 T HA 0.909 5.259 4.350 -0.001 0.000 0.299 61 T C -1.217 173.607 174.700 0.207 0.000 1.093 61 T CA -0.548 61.651 62.100 0.165 0.000 1.002 61 T CB 1.550 70.459 68.868 0.068 0.000 1.127 61 T HN 0.718 nan 8.240 nan 0.000 0.488 62 K N 1.531 121.976 120.400 0.076 0.000 2.575 62 K HA 0.698 5.018 4.320 -0.001 0.000 0.279 62 K C -1.215 175.391 176.600 0.010 0.000 0.969 62 K CA -1.117 55.242 56.287 0.120 0.000 0.868 62 K CB 1.207 33.887 32.500 0.299 0.000 1.457 62 K HN 0.779 nan 8.250 nan 0.000 0.426 63 K N 1.902 122.318 120.400 0.028 0.000 2.276 63 K HA 0.541 4.861 4.320 -0.001 0.000 0.285 63 K C 0.163 176.783 176.600 0.034 0.000 1.062 63 K CA -0.421 55.869 56.287 0.005 0.000 0.918 63 K CB 0.819 33.321 32.500 0.004 0.000 1.055 63 K HN 0.740 nan 8.250 nan 0.000 0.477 64 V N -0.041 119.901 119.914 0.047 0.000 3.164 64 V HA 0.352 4.471 4.120 -0.001 0.000 0.313 64 V C 0.631 176.793 176.094 0.114 0.000 1.188 64 V CA -0.852 61.495 62.300 0.079 0.000 1.058 64 V CB 1.735 33.610 31.823 0.086 0.000 1.110 64 V HN 0.680 nan 8.190 nan 0.000 0.453 65 N N 0.270 119.027 118.700 0.094 0.000 2.278 65 N HA 0.126 4.866 4.740 -0.001 0.000 0.181 65 N C 0.491 176.089 175.510 0.148 0.000 1.023 65 N CA 1.204 54.317 53.050 0.104 0.000 0.862 65 N CB 0.070 38.586 38.487 0.048 0.000 1.003 65 N HN 1.005 nan 8.380 nan 0.000 0.431 66 T N -3.289 111.279 114.554 0.024 0.000 2.916 66 T HA 0.665 5.015 4.350 -0.001 0.000 0.292 66 T C 0.761 175.177 174.700 -0.472 0.000 1.064 66 T CA -0.762 61.205 62.100 -0.222 0.000 1.011 66 T CB 1.921 70.675 68.868 -0.190 0.000 1.152 66 T HN 0.009 nan 8.240 nan 0.000 0.510 67 A N 0.609 122.801 122.820 -1.047 0.000 2.015 67 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 67 A C 1.626 178.886 177.584 -0.540 0.000 1.163 67 A CA 1.720 53.195 52.037 -0.937 0.000 0.646 67 A CB -1.193 17.176 19.000 -1.051 0.000 0.806 67 A HN 0.928 nan 8.150 nan 0.000 0.448 68 D N -0.049 120.115 120.400 -0.394 0.000 2.149 68 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 68 D C 2.149 178.312 176.300 -0.228 0.000 0.990 68 D CA 1.651 55.495 54.000 -0.260 0.000 0.839 68 D CB -0.246 40.463 40.800 -0.152 0.000 0.948 68 D HN 0.645 nan 8.370 nan 0.000 0.460 69 Q N -0.209 119.474 119.800 -0.195 0.000 2.084 69 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 69 Q C 2.354 178.277 176.000 -0.129 0.000 0.978 69 Q CA 1.365 57.100 55.803 -0.113 0.000 0.844 69 Q CB -0.315 28.396 28.738 -0.046 0.000 0.898 69 Q HN 0.420 nan 8.270 nan 0.000 0.426 70 c N 0.726 119.153 118.600 -0.288 0.000 2.413 70 c HA -0.109 4.460 4.570 -0.001 0.000 0.276 70 c C 2.907 176.519 174.090 -0.796 0.000 1.248 70 c CA 0.672 56.699 56.329 -0.503 0.000 1.742 70 c CB -1.357 40.512 42.510 -1.069 0.000 2.017 70 c HN 0.606 nan 8.230 nan 0.000 0.481 71 A N 1.115 123.379 122.820 -0.927 0.000 1.930 71 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 71 A C 1.980 179.475 177.584 -0.148 0.000 1.175 71 A CA 1.786 53.461 52.037 -0.603 0.000 0.627 71 A CB -0.793 17.985 19.000 -0.369 0.000 0.815 71 A HN 0.780 nan 8.150 nan 0.000 0.443 72 N N -1.043 117.581 118.700 -0.126 0.000 2.106 72 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 72 N C 2.078 177.550 175.510 -0.063 0.000 1.029 72 N CA 1.230 54.253 53.050 -0.044 0.000 0.848 72 N CB -0.141 38.317 38.487 -0.048 0.000 1.007 72 N HN 0.479 nan 8.380 nan 0.000 0.423 73 R N 0.978 121.413 120.500 -0.107 0.000 2.091 73 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 73 R C 2.583 178.722 176.300 -0.268 0.000 1.136 73 R CA 1.367 57.335 56.100 -0.221 0.000 0.959 73 R CB -0.656 29.477 30.300 -0.277 0.000 0.856 73 R HN 0.306 nan 8.270 nan 0.000 0.437 74 c N -0.327 118.204 118.600 -0.113 0.000 2.473 74 c HA -0.061 4.509 4.570 -0.001 0.000 0.279 74 c C 2.489 176.666 174.090 0.145 0.000 1.250 74 c CA 1.643 58.001 56.329 0.049 0.000 1.713 74 c CB -1.005 41.706 42.510 0.336 0.000 2.066 74 c HN 0.631 nan 8.230 nan 0.000 0.474 75 T N 0.701 115.401 114.554 0.244 0.000 2.635 75 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 75 T C 1.791 176.531 174.700 0.067 0.000 1.040 75 T CA 1.883 64.098 62.100 0.190 0.000 1.156 75 T CB -0.410 68.585 68.868 0.211 0.000 0.863 75 T HN 0.599 nan 8.240 nan 0.000 0.430 76 R N 0.988 121.495 120.500 0.011 0.000 2.316 76 R HA 0.148 4.488 4.340 -0.001 0.000 0.202 76 R C 0.867 177.123 176.300 -0.074 0.000 1.029 76 R CA 0.238 56.319 56.100 -0.032 0.000 1.018 76 R CB -0.403 29.868 30.300 -0.049 0.000 0.888 76 R HN 0.461 nan 8.270 nan 0.000 0.471 77 N N -0.265 118.376 118.700 -0.099 0.000 2.716 77 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 77 N C -1.042 174.331 175.510 -0.227 0.000 1.033 77 N CA 0.966 53.918 53.050 -0.163 0.000 0.727 77 N CB -0.456 37.980 38.487 -0.086 0.000 0.950 77 N HN 0.365 nan 8.380 nan 0.000 0.541 78 K N 0.630 120.871 120.400 -0.265 0.000 2.183 78 K HA 0.616 4.935 4.320 -0.001 0.000 0.274 78 K C 1.172 177.574 176.600 -0.329 0.000 1.009 78 K CA -0.044 56.097 56.287 -0.244 0.000 0.888 78 K CB 0.930 33.320 32.500 -0.185 0.000 1.078 78 K HN 0.897 nan 8.250 nan 0.000 0.459 79 G N 0.902 109.537 108.800 -0.275 0.000 2.246 79 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.273 79 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.273 79 G C -0.143 174.522 174.900 -0.392 0.000 1.055 79 G CA 0.414 45.344 45.100 -0.283 0.000 0.851 79 G HN 0.796 nan 8.290 nan 0.000 0.500 80 L N -0.026 120.925 121.223 -0.454 0.000 2.406 80 L HA 0.358 4.697 4.340 -0.001 0.000 0.270 80 L C -1.216 175.270 176.870 -0.641 0.000 0.982 80 L CA -2.102 52.318 54.840 -0.701 0.000 0.843 80 L CB 2.296 43.818 42.059 -0.894 0.000 1.225 80 L HN -0.059 nan 8.230 nan 0.000 0.412 81 P HA -0.047 nan 4.420 nan 0.000 0.239 81 P C -0.401 176.839 177.300 -0.100 0.000 1.184 81 P CA 0.795 63.757 63.100 -0.230 0.000 0.760 81 P CB -0.253 31.418 31.700 -0.048 0.000 0.884 82 F N -3.458 116.475 119.950 -0.029 0.000 2.790 82 F HA 0.621 5.147 4.527 -0.000 0.000 0.337 82 F C -0.277 175.501 175.800 -0.036 0.000 1.163 82 F CA -1.569 56.419 58.000 -0.020 0.000 0.997 82 F CB -0.208 38.789 39.000 -0.004 0.000 1.437 82 F HN -0.542 nan 8.300 nan 0.000 0.512 83 T N 1.191 115.914 114.554 0.282 0.000 2.723 83 T HA 0.179 4.528 4.350 -0.001 0.000 0.297 83 T C -0.482 174.355 174.700 0.228 0.000 0.925 83 T CA -0.256 61.931 62.100 0.146 0.000 1.030 83 T CB 0.188 69.079 68.868 0.038 0.000 0.905 83 T HN 0.844 nan 8.240 nan 0.000 0.502 84 c N 5.557 124.286 118.600 0.215 0.000 2.610 84 c HA 0.192 4.761 4.570 -0.001 0.000 0.382 84 c C 1.481 175.687 174.090 0.193 0.000 1.287 84 c CA -0.180 56.325 56.329 0.293 0.000 1.640 84 c CB -1.519 41.140 42.510 0.248 0.000 2.335 84 c HN 0.931 nan 8.230 nan 0.000 0.577 85 K N 3.485 123.943 120.400 0.098 0.000 2.354 85 K HA 0.409 4.729 4.320 -0.001 0.000 0.194 85 K C 0.389 177.140 176.600 0.252 0.000 1.045 85 K CA 0.423 56.728 56.287 0.030 0.000 1.026 85 K CB 0.476 32.836 32.500 -0.233 0.000 0.866 85 K HN 0.726 nan 8.250 nan 0.000 0.530 86 A N 0.935 123.931 122.820 0.294 0.000 2.586 86 A HA 0.605 4.924 4.320 -0.001 0.000 0.291 86 A C -1.713 175.995 177.584 0.206 0.000 1.062 86 A CA -0.948 51.280 52.037 0.319 0.000 0.666 86 A CB 0.715 19.891 19.000 0.294 0.000 1.281 86 A HN 0.159 nan 8.150 nan 0.000 0.421 87 F N -1.019 118.907 119.950 -0.040 0.000 2.664 87 F HA 0.908 5.435 4.527 0.000 0.000 0.317 87 F C -1.296 174.355 175.800 -0.247 0.000 1.108 87 F CA -1.284 56.452 58.000 -0.439 0.000 0.957 87 F CB 1.388 40.156 39.000 -0.387 0.000 1.365 87 F HN 0.465 nan 8.300 nan 0.000 0.475 88 V N 1.856 121.658 119.914 -0.186 0.000 2.709 88 V HA 0.407 4.527 4.120 -0.001 0.000 0.308 88 V C -1.542 174.693 176.094 0.236 0.000 1.062 88 V CA -0.662 61.670 62.300 0.052 0.000 0.901 88 V CB 1.941 33.811 31.823 0.078 0.000 1.003 88 V HN 0.752 nan 8.190 nan 0.000 0.425 89 F N 4.112 124.194 119.950 0.221 0.000 2.404 89 F HA 0.531 5.058 4.527 0.001 0.000 0.354 89 F C 0.018 175.928 175.800 0.184 0.000 1.122 89 F CA -0.532 57.567 58.000 0.164 0.000 1.080 89 F CB 1.134 40.253 39.000 0.198 0.000 1.131 89 F HN 0.535 nan 8.300 nan 0.000 0.471 90 D N 6.009 126.148 120.400 -0.435 0.000 2.347 90 D HA 0.159 4.799 4.640 -0.001 0.000 0.235 90 D C 0.379 176.217 176.300 -0.770 0.000 1.149 90 D CA -0.063 53.708 54.000 -0.383 0.000 0.850 90 D CB 1.243 41.952 40.800 -0.151 0.000 1.061 90 D HN 0.684 nan 8.370 nan 0.000 0.487 91 K N 2.288 122.391 120.400 -0.495 0.000 2.365 91 K HA 0.053 4.373 4.320 -0.001 0.000 0.197 91 K C 1.511 177.972 176.600 -0.230 0.000 1.042 91 K CA 0.374 56.478 56.287 -0.305 0.000 0.987 91 K CB 0.427 32.920 32.500 -0.011 0.000 0.779 91 K HN 0.373 nan 8.250 nan 0.000 0.484 92 A N 1.811 124.469 122.820 -0.270 0.000 1.843 92 A HA -0.052 4.267 4.320 -0.001 0.000 0.213 92 A C 2.000 179.481 177.584 -0.172 0.000 1.202 92 A CA 0.763 52.683 52.037 -0.194 0.000 0.607 92 A CB -0.164 18.709 19.000 -0.212 0.000 0.847 92 A HN 0.065 nan 8.150 nan 0.000 0.445 93 R N -0.553 119.826 120.500 -0.201 0.000 2.237 93 R HA -0.003 4.336 4.340 -0.001 0.000 0.219 93 R C -0.265 175.923 176.300 -0.187 0.000 1.080 93 R CA 0.744 56.749 56.100 -0.157 0.000 0.995 93 R CB -0.423 29.800 30.300 -0.128 0.000 0.875 93 R HN 0.538 nan 8.270 nan 0.000 0.462 94 K N 1.314 121.528 120.400 -0.311 0.000 3.974 94 K HA -0.225 4.094 4.320 -0.001 0.000 0.280 94 K C -0.437 175.985 176.600 -0.297 0.000 0.949 94 K CA 0.647 56.726 56.287 -0.346 0.000 0.817 94 K CB -0.987 31.468 32.500 -0.075 0.000 1.535 94 K HN 0.384 nan 8.250 nan 0.000 0.444 95 Q N 0.697 120.203 119.800 -0.489 0.000 2.284 95 Q HA 0.399 4.738 4.340 -0.001 0.000 0.269 95 Q C -1.067 174.761 176.000 -0.286 0.000 1.026 95 Q CA -0.949 54.693 55.803 -0.267 0.000 0.831 95 Q CB 1.544 30.175 28.738 -0.178 0.000 1.322 95 Q HN 0.352 nan 8.270 nan 0.000 0.419 96 c N 3.643 122.053 118.600 -0.318 0.000 2.452 96 c HA 0.599 5.168 4.570 -0.001 0.000 0.379 96 c C -0.573 173.110 174.090 -0.678 0.000 1.275 96 c CA -0.663 55.305 56.329 -0.602 0.000 2.056 96 c CB -0.608 41.129 42.510 -1.287 0.000 2.506 96 c HN 0.690 nan 8.230 nan 0.000 0.560 97 L N 3.608 124.484 121.223 -0.578 0.000 2.319 97 L HA 0.451 4.790 4.340 -0.001 0.000 0.281 97 L C -0.283 176.091 176.870 -0.828 0.000 1.005 97 L CA -0.049 54.504 54.840 -0.480 0.000 0.828 97 L CB 0.441 42.417 42.059 -0.139 0.000 1.227 97 L HN 0.661 nan 8.230 nan 0.000 0.415 98 W N 3.326 124.462 121.300 -0.273 0.000 2.417 98 W HA 0.517 5.175 4.660 -0.004 0.000 0.317 98 W C -0.872 175.520 176.519 -0.213 0.000 1.121 98 W CA -0.494 56.718 57.345 -0.221 0.000 1.208 98 W CB 1.543 31.066 29.460 0.105 0.000 1.253 98 W HN 0.214 nan 8.180 nan 0.000 0.533 99 F N 2.425 122.397 119.950 0.037 0.000 2.551 99 F HA 0.319 4.847 4.527 0.001 0.000 0.316 99 F C -1.503 173.867 175.800 -0.717 0.000 1.089 99 F CA -3.459 54.091 58.000 -0.749 0.000 0.915 99 F CB 0.911 39.127 39.000 -1.305 0.000 1.186 99 F HN 0.029 nan 8.300 nan 0.000 0.456 100 P HA 0.058 nan 4.420 nan 0.000 0.255 100 P C -0.752 176.433 177.300 -0.192 0.000 1.301 100 P CA 0.611 63.449 63.100 -0.438 0.000 0.817 100 P CB -0.304 31.106 31.700 -0.483 0.000 1.259 101 F N -1.153 118.777 119.950 -0.033 0.000 2.692 101 F HA 0.720 5.247 4.527 0.000 0.000 0.320 101 F C -0.436 175.392 175.800 0.048 0.000 1.123 101 F CA -1.709 56.266 58.000 -0.041 0.000 0.961 101 F CB 0.230 39.167 39.000 -0.105 0.000 1.383 101 F HN -0.249 nan 8.300 nan 0.000 0.483 102 N N -1.638 117.286 118.700 0.374 0.000 3.229 102 N HA 0.317 5.056 4.740 -0.001 0.000 0.315 102 N C 0.200 175.833 175.510 0.206 0.000 1.520 102 N CA -0.227 53.005 53.050 0.302 0.000 0.769 102 N CB 0.580 39.187 38.487 0.200 0.000 1.766 102 N HN 0.672 nan 8.380 nan 0.000 0.618 103 S N -0.940 114.837 115.700 0.128 0.000 2.442 103 S HA -0.152 4.318 4.470 -0.001 0.000 0.236 103 S C 1.255 175.861 174.600 0.010 0.000 1.007 103 S CA 1.117 59.345 58.200 0.046 0.000 0.965 103 S CB -0.650 62.568 63.200 0.031 0.000 0.773 103 S HN 0.532 nan 8.310 nan 0.000 0.504 104 M N 1.741 121.358 119.600 0.028 0.000 2.541 104 M HA 0.296 4.776 4.480 -0.001 0.000 0.252 104 M C 0.633 176.935 176.300 0.003 0.000 1.125 104 M CA 0.095 55.401 55.300 0.010 0.000 1.091 104 M CB -0.108 32.502 32.600 0.018 0.000 1.420 104 M HN 0.014 nan 8.290 nan 0.000 0.486 105 S N 1.038 116.746 115.700 0.012 0.000 2.572 105 S HA 0.206 4.676 4.470 -0.001 0.000 0.279 105 S C 0.428 174.980 174.600 -0.080 0.000 1.341 105 S CA -0.643 57.551 58.200 -0.010 0.000 1.043 105 S CB 0.394 63.612 63.200 0.031 0.000 0.887 105 S HN 0.444 nan 8.310 nan 0.000 0.516 106 S N 1.384 117.042 115.700 -0.070 0.000 2.528 106 S HA 0.571 5.040 4.470 -0.001 0.000 0.277 106 S C 1.071 175.583 174.600 -0.146 0.000 1.297 106 S CA -0.210 57.935 58.200 -0.092 0.000 1.052 106 S CB 0.862 64.027 63.200 -0.058 0.000 0.917 106 S HN 1.370 nan 8.310 nan 0.000 0.492 107 G N 0.538 109.236 108.800 -0.170 0.000 2.131 107 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.201 107 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.201 107 G C -0.351 174.353 174.900 -0.327 0.000 1.000 107 G CA -0.145 44.828 45.100 -0.212 0.000 0.680 107 G HN 0.975 nan 8.290 nan 0.000 0.514 108 V N -0.717 118.999 119.914 -0.330 0.000 2.851 108 V HA 0.863 4.982 4.120 -0.001 0.000 0.307 108 V C -0.078 175.856 176.094 -0.267 0.000 1.129 108 V CA -0.171 61.866 62.300 -0.438 0.000 0.932 108 V CB 1.927 33.299 31.823 -0.752 0.000 1.024 108 V HN 1.008 nan 8.190 nan 0.000 0.426 109 K N 3.457 123.716 120.400 -0.234 0.000 2.376 109 K HA 0.688 5.007 4.320 -0.001 0.000 0.257 109 K C -0.306 176.221 176.600 -0.121 0.000 0.939 109 K CA -0.796 55.404 56.287 -0.146 0.000 0.809 109 K CB 1.592 34.023 32.500 -0.115 0.000 1.121 109 K HN 0.714 nan 8.250 nan 0.000 0.425 110 K N 1.273 121.627 120.400 -0.077 0.000 2.485 110 K HA 0.098 4.417 4.320 -0.001 0.000 0.277 110 K C -0.342 176.242 176.600 -0.027 0.000 0.990 110 K CA 0.590 56.851 56.287 -0.043 0.000 0.994 110 K CB 0.381 32.873 32.500 -0.014 0.000 0.906 110 K HN 0.813 nan 8.250 nan 0.000 0.488 111 E N 2.427 122.619 120.200 -0.013 0.000 2.375 111 E HA 0.154 4.503 4.350 -0.001 0.000 0.280 111 E C -1.697 174.958 176.600 0.090 0.000 0.972 111 E CA -0.710 55.709 56.400 0.031 0.000 0.782 111 E CB 1.048 30.739 29.700 -0.015 0.000 1.229 111 E HN 0.347 nan 8.360 nan 0.000 0.439 112 F N 1.527 121.478 119.950 0.003 0.000 2.371 112 F HA 0.713 5.240 4.527 0.000 0.000 0.329 112 F C 0.112 175.967 175.800 0.092 0.000 1.107 112 F CA 0.531 58.540 58.000 0.014 0.000 1.137 112 F CB 1.596 40.577 39.000 -0.032 0.000 1.214 112 F HN 0.423 nan 8.300 nan 0.000 0.536 113 G N 3.721 112.035 108.800 -0.809 0.000 2.657 113 G HA2 0.107 4.067 3.960 -0.001 0.000 0.303 113 G HA3 0.107 4.067 3.960 -0.001 0.000 0.303 113 G C -0.431 174.044 174.900 -0.708 0.000 1.457 113 G CA -0.703 44.127 45.100 -0.450 0.000 0.982 113 G HN 0.776 nan 8.290 nan 0.000 0.583 114 H N 1.097 119.871 119.070 -0.493 0.000 2.456 114 H HA -0.102 4.454 4.556 -0.001 0.000 0.296 114 H C 2.253 177.409 175.328 -0.287 0.000 1.079 114 H CA 1.675 57.522 56.048 -0.335 0.000 1.322 114 H CB 0.529 30.206 29.762 -0.141 0.000 1.388 114 H HN 0.738 nan 8.280 nan 0.000 0.538 115 E N 0.667 120.671 120.200 -0.327 0.000 2.481 115 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 115 E C -0.317 176.003 176.600 -0.467 0.000 1.047 115 E CA 0.083 56.215 56.400 -0.445 0.000 0.867 115 E CB -0.114 29.203 29.700 -0.638 0.000 0.858 115 E HN 0.109 nan 8.360 nan 0.000 0.513 116 F N 1.684 121.569 119.950 -0.107 0.000 2.422 116 F HA 0.418 4.944 4.527 -0.002 0.000 0.333 116 F C -0.059 175.704 175.800 -0.062 0.000 1.095 116 F CA -1.119 56.836 58.000 -0.076 0.000 1.038 116 F CB 1.357 40.300 39.000 -0.096 0.000 1.156 116 F HN -0.255 nan 8.300 nan 0.000 0.483 117 D N 2.396 122.931 120.400 0.226 0.000 2.629 117 D HA 0.348 4.987 4.640 -0.001 0.000 0.250 117 D C -1.302 174.932 176.300 -0.110 0.000 1.126 117 D CA -0.374 53.631 54.000 0.008 0.000 0.852 117 D CB 2.393 43.197 40.800 0.006 0.000 1.335 117 D HN 0.269 nan 8.370 nan 0.000 0.518 118 L N 3.413 124.471 121.223 -0.275 0.000 2.264 118 L HA 0.422 4.761 4.340 -0.001 0.000 0.289 118 L C -1.655 174.910 176.870 -0.508 0.000 1.044 118 L CA -0.347 54.346 54.840 -0.244 0.000 0.807 118 L CB 0.195 42.202 42.059 -0.087 0.000 1.192 118 L HN 0.232 nan 8.230 nan 0.000 0.425 119 Y N 3.434 123.450 120.300 -0.474 0.000 2.328 119 Y HA 0.520 5.070 4.550 0.001 0.000 0.336 119 Y C -0.050 175.770 175.900 -0.133 0.000 0.960 119 Y CA -0.621 57.173 58.100 -0.510 0.000 1.134 119 Y CB 1.329 38.964 38.460 -1.376 0.000 1.166 119 Y HN 0.549 nan 8.280 nan 0.000 0.464 120 E N 2.220 122.598 120.200 0.297 0.000 2.158 120 E HA 0.139 4.488 4.350 -0.001 0.000 0.271 120 E C -0.747 176.045 176.600 0.320 0.000 0.911 120 E CA -1.021 55.568 56.400 0.315 0.000 0.767 120 E CB 1.244 31.034 29.700 0.151 0.000 1.120 120 E HN 0.444 nan 8.360 nan 0.000 0.405 121 N N 3.220 122.078 118.700 0.264 0.000 2.438 121 N HA -0.057 4.682 4.740 -0.001 0.000 0.267 121 N C 0.517 176.011 175.510 -0.028 0.000 1.222 121 N CA 0.486 53.483 53.050 -0.088 0.000 0.930 121 N CB 0.633 39.238 38.487 0.197 0.000 1.083 121 N HN 0.454 nan 8.380 nan 0.000 0.476 122 K N 2.216 122.511 120.400 -0.175 0.000 2.211 122 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 122 K C 0.382 176.912 176.600 -0.117 0.000 1.047 122 K CA 0.989 57.212 56.287 -0.107 0.000 0.935 122 K CB 0.224 32.658 32.500 -0.110 0.000 0.728 122 K HN 0.576 nan 8.250 nan 0.000 0.452 123 D N -0.236 120.052 120.400 -0.186 0.000 2.351 123 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 123 D C 0.478 176.415 176.300 -0.605 0.000 0.968 123 D CA 1.198 54.956 54.000 -0.404 0.000 0.899 123 D CB 0.085 40.548 40.800 -0.561 0.000 0.907 123 D HN 0.346 nan 8.370 nan 0.000 0.514 124 Y N -0.449 119.848 120.300 -0.004 0.000 2.696 124 Y HA 0.357 4.906 4.550 -0.002 0.000 0.260 124 Y C 0.177 176.083 175.900 0.010 0.000 1.165 124 Y CA -0.408 57.704 58.100 0.020 0.000 1.189 124 Y CB 0.440 38.930 38.460 0.050 0.000 1.180 124 Y HN -0.227 nan 8.280 nan 0.000 0.538 125 I N 0.797 121.398 120.570 0.051 0.000 2.382 125 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 125 I C 0.229 176.338 176.117 -0.013 0.000 1.002 125 I CA -0.823 60.478 61.300 0.001 0.000 1.135 125 I CB 1.234 39.197 38.000 -0.062 0.000 1.288 125 I HN 0.014 nan 8.210 nan 0.000 0.448 126 R N 4.968 125.476 120.500 0.013 0.000 2.502 126 R HA -0.006 4.334 4.340 -0.001 0.000 0.292 126 R C 0.472 176.831 176.300 0.099 0.000 0.998 126 R CA 0.195 56.322 56.100 0.044 0.000 1.056 126 R CB 0.438 30.774 30.300 0.061 0.000 0.939 126 R HN 0.747 nan 8.270 nan 0.000 0.411 127 N N 3.036 121.794 118.700 0.098 0.000 2.214 127 N HA 0.029 4.769 4.740 -0.001 0.000 0.214 127 N C -0.424 175.162 175.510 0.126 0.000 1.132 127 N CA -0.417 52.728 53.050 0.159 0.000 0.856 127 N CB -0.149 38.379 38.487 0.069 0.000 1.020 127 N HN 0.492 nan 8.380 nan 0.000 0.509 128 c N -0.343 118.314 118.600 0.094 0.000 2.889 128 c HA 0.858 5.428 4.570 -0.001 0.000 0.307 128 c C 0.185 174.285 174.090 0.017 0.000 1.251 128 c CA -1.749 54.586 56.329 0.010 0.000 1.593 128 c CB 0.528 43.039 42.510 0.002 0.000 2.104 128 c HN 0.327 nan 8.230 nan 0.000 0.476 129 I N -0.362 120.179 120.570 -0.048 0.000 2.460 129 I HA 0.735 4.905 4.170 -0.001 0.000 0.298 129 I C -0.840 175.275 176.117 -0.003 0.000 0.989 129 I CA -0.758 60.525 61.300 -0.029 0.000 1.173 129 I CB 1.176 39.110 38.000 -0.111 0.000 1.338 129 I HN 0.636 nan 8.210 nan 0.000 0.456 130 I N 5.772 126.355 120.570 0.021 0.000 2.336 130 I HA 0.578 4.747 4.170 -0.001 0.000 0.292 130 I C 1.089 177.215 176.117 0.016 0.000 0.991 130 I CA 0.474 61.785 61.300 0.018 0.000 1.227 130 I CB 1.123 39.138 38.000 0.026 0.000 1.366 130 I HN 1.090 nan 8.210 nan 0.000 0.466 131 G N 5.541 114.347 108.800 0.009 0.000 2.556 131 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.283 131 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.283 131 G C 0.681 175.585 174.900 0.007 0.000 1.177 131 G CA 0.026 45.132 45.100 0.009 0.000 0.978 131 G HN 0.559 nan 8.290 nan 0.000 0.554 132 E N 2.111 122.321 120.200 0.016 0.000 2.474 132 E HA 0.309 4.659 4.350 -0.001 0.000 0.194 132 E C 1.768 178.384 176.600 0.027 0.000 1.041 132 E CA 1.379 57.790 56.400 0.019 0.000 0.874 132 E CB 0.211 29.927 29.700 0.026 0.000 0.914 132 E HN 2.083 nan 8.360 nan 0.000 0.498 133 G N 2.033 110.852 108.800 0.032 0.000 2.131 133 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.201 133 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.201 133 G C 0.691 175.645 174.900 0.091 0.000 1.000 133 G CA 0.390 45.520 45.100 0.050 0.000 0.680 133 G HN 0.327 nan 8.290 nan 0.000 0.514 134 E N 0.484 120.727 120.200 0.071 0.000 2.268 134 E HA -0.059 4.291 4.350 -0.001 0.000 0.195 134 E C 2.394 179.030 176.600 0.059 0.000 0.995 134 E CA 1.511 57.949 56.400 0.064 0.000 0.836 134 E CB -0.029 29.705 29.700 0.056 0.000 0.763 134 E HN 0.724 nan 8.360 nan 0.000 0.491 135 S N -0.749 114.993 115.700 0.070 0.000 2.556 135 S HA -0.024 4.446 4.470 -0.001 0.000 0.216 135 S C 0.360 174.999 174.600 0.066 0.000 0.970 135 S CA -0.618 57.613 58.200 0.051 0.000 0.912 135 S CB -0.241 62.985 63.200 0.043 0.000 0.790 135 S HN 0.280 nan 8.310 nan 0.000 0.504 136 Y N 3.314 123.598 120.300 -0.026 0.000 2.729 136 Y HA 0.205 4.754 4.550 -0.001 0.000 0.331 136 Y C 0.748 176.614 175.900 -0.057 0.000 1.208 136 Y CA -0.006 58.072 58.100 -0.037 0.000 1.521 136 Y CB 0.290 38.730 38.460 -0.032 0.000 1.233 136 Y HN 0.102 nan 8.280 nan 0.000 0.539 137 K N 4.582 124.556 120.400 -0.710 0.000 2.536 137 K HA 0.259 4.579 4.320 -0.001 0.000 0.203 137 K C 0.605 176.714 176.600 -0.818 0.000 1.063 137 K CA 0.067 55.979 56.287 -0.624 0.000 1.063 137 K CB 0.626 32.952 32.500 -0.290 0.000 0.843 137 K HN 0.845 nan 8.250 nan 0.000 0.521 138 G N 0.355 108.305 108.800 -1.417 0.000 2.621 138 G HA2 0.063 4.022 3.960 -0.001 0.000 0.271 138 G HA3 0.063 4.022 3.960 -0.001 0.000 0.271 138 G C 0.781 175.291 174.900 -0.651 0.000 1.236 138 G CA -0.183 44.442 45.100 -0.792 0.000 0.958 138 G HN 0.152 nan 8.290 nan 0.000 0.512 139 T N -2.774 111.597 114.554 -0.305 0.000 3.054 139 T HA 0.211 4.560 4.350 -0.001 0.000 0.255 139 T C 0.700 175.477 174.700 0.129 0.000 1.035 139 T CA -0.296 61.648 62.100 -0.260 0.000 0.941 139 T CB -0.023 68.774 68.868 -0.119 0.000 1.026 139 T HN 0.236 nan 8.240 nan 0.000 0.533 140 V N 3.660 123.685 119.914 0.185 0.000 2.644 140 V HA 0.196 4.316 4.120 -0.001 0.000 0.305 140 V C 0.995 177.235 176.094 0.243 0.000 1.053 140 V CA 0.858 63.282 62.300 0.207 0.000 1.186 140 V CB 0.306 32.242 31.823 0.189 0.000 0.895 140 V HN 0.785 nan 8.190 nan 0.000 0.490 141 S N 3.313 119.120 115.700 0.177 0.000 2.941 141 S HA 0.488 4.957 4.470 -0.001 0.000 0.248 141 S C -0.710 173.931 174.600 0.068 0.000 0.962 141 S CA -0.434 57.850 58.200 0.141 0.000 1.092 141 S CB -0.092 63.199 63.200 0.152 0.000 1.113 141 S HN 0.387 nan 8.310 nan 0.000 0.512 142 I N 2.734 123.341 120.570 0.061 0.000 2.498 142 I HA 0.449 4.618 4.170 -0.001 0.000 0.290 142 I C 0.577 176.711 176.117 0.029 0.000 1.032 142 I CA -0.135 61.186 61.300 0.036 0.000 1.073 142 I CB 2.230 40.250 38.000 0.035 0.000 1.251 142 I HN 0.382 nan 8.210 nan 0.000 0.426 143 T N 1.881 116.447 114.554 0.019 0.000 2.802 143 T HA 0.145 4.494 4.350 -0.001 0.000 0.305 143 T C 1.146 175.855 174.700 0.015 0.000 1.053 143 T CA -0.268 61.844 62.100 0.021 0.000 1.058 143 T CB 0.526 69.404 68.868 0.016 0.000 0.988 143 T HN 0.784 nan 8.240 nan 0.000 0.539 144 K N 0.307 120.715 120.400 0.013 0.000 2.360 144 K HA -0.090 4.230 4.320 -0.001 0.000 0.201 144 K C 1.651 178.252 176.600 0.002 0.000 1.046 144 K CA 1.484 57.774 56.287 0.005 0.000 0.945 144 K CB -0.252 32.249 32.500 0.003 0.000 0.750 144 K HN 0.590 nan 8.250 nan 0.000 0.464 145 S N -0.804 114.896 115.700 0.000 0.000 2.582 145 S HA 0.333 4.803 4.470 -0.001 0.000 0.234 145 S C 1.060 175.661 174.600 0.001 0.000 0.961 145 S CA -0.220 57.978 58.200 -0.002 0.000 0.953 145 S CB 0.456 63.651 63.200 -0.009 0.000 0.800 145 S HN 0.607 nan 8.310 nan 0.000 0.471 146 G N 1.394 110.197 108.800 0.005 0.000 2.141 146 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 146 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 146 G C -0.100 174.806 174.900 0.009 0.000 0.982 146 G CA -0.010 45.095 45.100 0.008 0.000 0.662 146 G HN 0.623 nan 8.290 nan 0.000 0.527 147 I N 0.782 121.357 120.570 0.009 0.000 2.371 147 I HA 0.268 4.438 4.170 -0.001 0.000 0.290 147 I C 0.957 177.081 176.117 0.011 0.000 1.028 147 I CA -0.680 60.626 61.300 0.011 0.000 1.345 147 I CB 1.303 39.310 38.000 0.013 0.000 1.407 147 I HN 0.025 nan 8.210 nan 0.000 0.501 148 K N 5.722 126.128 120.400 0.010 0.000 2.447 148 K HA 0.129 4.448 4.320 -0.001 0.000 0.281 148 K C -0.635 175.959 176.600 -0.009 0.000 1.031 148 K CA -0.450 55.840 56.287 0.005 0.000 1.019 148 K CB 0.402 32.906 32.500 0.005 0.000 0.918 148 K HN 0.690 nan 8.250 nan 0.000 0.476 149 c N 4.076 122.656 118.600 -0.032 0.000 2.642 149 c HA 0.002 4.572 4.570 -0.001 0.000 0.420 149 c C 0.775 174.802 174.090 -0.106 0.000 1.349 149 c CA -0.376 55.897 56.329 -0.093 0.000 1.821 149 c CB -0.026 42.390 42.510 -0.157 0.000 2.637 149 c HN 0.757 nan 8.230 nan 0.000 0.605 150 Q N 4.821 124.560 119.800 -0.101 0.000 2.311 150 Q HA 0.130 4.470 4.340 -0.001 0.000 0.272 150 Q C -2.007 173.852 176.000 -0.234 0.000 1.012 150 Q CA -0.861 54.886 55.803 -0.093 0.000 0.891 150 Q CB 0.678 29.429 28.738 0.021 0.000 1.201 150 Q HN 0.467 nan 8.270 nan 0.000 0.391 151 P HA -0.116 nan 4.420 nan 0.000 0.268 151 P C -0.447 176.824 177.300 -0.049 0.000 1.205 151 P CA 0.302 63.325 63.100 -0.128 0.000 0.771 151 P CB 0.328 32.011 31.700 -0.027 0.000 0.858 152 W N 1.829 123.177 121.300 0.079 0.000 2.342 152 W HA -0.160 4.499 4.660 -0.001 0.000 0.297 152 W C 2.403 179.118 176.519 0.327 0.000 1.213 152 W CA 1.866 59.333 57.345 0.203 0.000 1.251 152 W CB -1.158 28.380 29.460 0.130 0.000 1.136 152 W HN 0.362 nan 8.180 nan 0.000 0.526 153 S N -1.155 114.776 115.700 0.384 0.000 2.593 153 S HA 0.105 4.575 4.470 -0.001 0.000 0.217 153 S C 0.820 175.516 174.600 0.160 0.000 0.966 153 S CA 0.041 58.391 58.200 0.250 0.000 0.914 153 S CB -0.244 63.061 63.200 0.175 0.000 0.776 153 S HN 0.009 nan 8.310 nan 0.000 0.523 154 S N 0.662 116.463 115.700 0.169 0.000 2.586 154 S HA 0.474 4.944 4.470 -0.001 0.000 0.274 154 S C 0.755 175.423 174.600 0.113 0.000 1.281 154 S CA -0.697 57.565 58.200 0.104 0.000 1.035 154 S CB 0.546 63.786 63.200 0.067 0.000 0.962 154 S HN 0.309 nan 8.310 nan 0.000 0.512 155 M N 3.405 123.026 119.600 0.036 0.000 2.371 155 M HA 0.403 4.883 4.480 -0.001 0.000 0.246 155 M C -0.597 175.706 176.300 0.005 0.000 1.103 155 M CA 0.351 55.654 55.300 0.006 0.000 1.010 155 M CB -0.667 31.913 32.600 -0.034 0.000 1.457 155 M HN 0.511 nan 8.290 nan 0.000 0.486 156 I N 1.229 121.797 120.570 -0.003 0.000 2.509 156 I HA 0.247 4.417 4.170 -0.001 0.000 0.293 156 I C -1.464 174.605 176.117 -0.079 0.000 1.020 156 I CA -1.573 59.694 61.300 -0.055 0.000 1.088 156 I CB 2.816 40.789 38.000 -0.044 0.000 1.267 156 I HN -0.123 nan 8.210 nan 0.000 0.430 157 P HA -0.060 nan 4.420 nan 0.000 0.229 157 P C -0.284 176.766 177.300 -0.416 0.000 1.160 157 P CA 1.063 63.940 63.100 -0.372 0.000 0.777 157 P CB -0.057 31.304 31.700 -0.566 0.000 0.814 158 H N -0.446 118.617 119.070 -0.012 0.000 2.551 158 H HA 0.392 4.947 4.556 -0.001 0.000 0.321 158 H C -0.104 175.182 175.328 -0.069 0.000 1.028 158 H CA -0.817 55.203 56.048 -0.047 0.000 1.215 158 H CB 1.037 30.753 29.762 -0.077 0.000 1.414 158 H HN -0.107 nan 8.280 nan 0.000 0.480 159 E N 4.044 124.281 120.200 0.061 0.000 2.360 159 E HA 0.091 4.441 4.350 -0.001 0.000 0.269 159 E C -0.272 176.340 176.600 0.020 0.000 1.022 159 E CA -0.064 56.343 56.400 0.012 0.000 0.887 159 E CB 0.414 30.120 29.700 0.011 0.000 0.990 159 E HN 0.793 nan 8.360 nan 0.000 0.426 160 H N 0.240 119.263 119.070 -0.079 0.000 2.883 160 H HA 0.356 4.911 4.556 -0.001 0.000 0.277 160 H C -0.815 174.601 175.328 0.147 0.000 1.451 160 H CA -0.861 55.200 56.048 0.020 0.000 1.157 160 H CB 0.633 30.286 29.762 -0.181 0.000 1.851 160 H HN 0.335 nan 8.280 nan 0.000 0.566 161 S N -0.291 115.597 115.700 0.314 0.000 2.701 161 S HA 0.217 4.686 4.470 -0.001 0.000 0.242 161 S C -0.375 174.380 174.600 0.259 0.000 1.025 161 S CA -0.447 57.827 58.200 0.123 0.000 1.016 161 S CB -0.177 63.032 63.200 0.015 0.000 0.977 161 S HN 0.344 nan 8.310 nan 0.000 0.546 162 F N 2.834 123.271 119.950 0.812 0.000 2.661 162 F HA 0.314 4.840 4.527 -0.001 0.000 0.356 162 F C 0.179 176.282 175.800 0.504 0.000 1.244 162 F CA -0.094 58.239 58.000 0.554 0.000 1.290 162 F CB -0.394 38.879 39.000 0.456 0.000 1.677 162 F HN 0.008 nan 8.300 nan 0.000 0.649 163 L N 3.777 125.289 121.223 0.481 0.000 2.325 163 L HA 0.304 4.643 4.340 -0.001 0.000 0.279 163 L C -1.159 175.880 176.870 0.281 0.000 1.054 163 L CA -2.030 53.008 54.840 0.329 0.000 0.804 163 L CB 1.485 43.653 42.059 0.182 0.000 1.200 163 L HN 0.075 nan 8.230 nan 0.000 0.436 164 P HA -0.214 nan 4.420 nan 0.000 0.217 164 P C 1.458 178.821 177.300 0.105 0.000 1.151 164 P CA 1.474 64.650 63.100 0.126 0.000 0.849 164 P CB 0.080 31.834 31.700 0.090 0.000 0.787 165 S N -0.767 114.981 115.700 0.079 0.000 2.474 165 S HA -0.062 4.408 4.470 -0.001 0.000 0.235 165 S C 1.627 176.218 174.600 -0.016 0.000 0.997 165 S CA 1.245 59.458 58.200 0.023 0.000 0.949 165 S CB -1.192 62.013 63.200 0.010 0.000 0.766 165 S HN 0.295 nan 8.310 nan 0.000 0.517 166 S N -1.147 114.547 115.700 -0.010 0.000 2.629 166 S HA 0.370 4.839 4.470 -0.001 0.000 0.236 166 S C -0.252 174.065 174.600 -0.472 0.000 1.010 166 S CA -0.688 57.393 58.200 -0.198 0.000 0.981 166 S CB -0.396 62.668 63.200 -0.228 0.000 0.919 166 S HN 0.524 nan 8.310 nan 0.000 0.514 167 Y N 1.968 122.259 120.300 -0.014 0.000 2.517 167 Y HA 0.440 4.989 4.550 -0.001 0.000 0.330 167 Y C 0.333 176.216 175.900 -0.029 0.000 0.917 167 Y CA -1.019 57.070 58.100 -0.017 0.000 1.131 167 Y CB 0.296 38.750 38.460 -0.011 0.000 1.175 167 Y HN 0.024 nan 8.280 nan 0.000 0.620 168 R N 0.261 120.782 120.500 0.036 0.000 2.489 168 R HA 0.335 4.675 4.340 -0.001 0.000 0.287 168 R C 1.115 177.429 176.300 0.023 0.000 1.053 168 R CA 1.233 57.346 56.100 0.022 0.000 1.036 168 R CB 0.335 30.629 30.300 -0.010 0.000 0.966 168 R HN 0.786 nan 8.270 nan 0.000 0.432 169 G N 2.257 111.067 108.800 0.018 0.000 2.213 169 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 169 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 169 G C 0.665 175.568 174.900 0.006 0.000 0.992 169 G CA -0.269 44.837 45.100 0.010 0.000 0.632 169 G HN 0.505 nan 8.290 nan 0.000 0.511 170 K N 0.743 121.149 120.400 0.010 0.000 2.372 170 K HA 0.233 4.552 4.320 -0.001 0.000 0.200 170 K C 0.666 177.213 176.600 -0.088 0.000 1.022 170 K CA 0.302 56.574 56.287 -0.026 0.000 1.125 170 K CB 0.357 32.855 32.500 -0.004 0.000 0.855 170 K HN 0.352 nan 8.250 nan 0.000 0.524 171 D N 1.287 121.654 120.400 -0.054 0.000 2.686 171 D HA -0.179 4.461 4.640 -0.001 0.000 0.235 171 D C -0.648 175.605 176.300 -0.079 0.000 1.160 171 D CA 0.331 54.309 54.000 -0.036 0.000 0.645 171 D CB -1.178 39.599 40.800 -0.039 0.000 1.039 171 D HN 0.220 nan 8.370 nan 0.000 0.423 172 L N 0.762 121.862 121.223 -0.205 0.000 2.416 172 L HA 0.100 4.440 4.340 -0.001 0.000 0.243 172 L C 0.851 177.672 176.870 -0.082 0.000 1.373 172 L CA 0.087 54.642 54.840 -0.475 0.000 1.227 172 L CB -0.215 41.455 42.059 -0.649 0.000 1.428 172 L HN 0.100 nan 8.230 nan 0.000 0.425 173 Q N 0.840 120.689 119.800 0.082 0.000 2.359 173 Q HA 0.399 4.739 4.340 -0.001 0.000 0.275 173 Q C 0.528 176.487 176.000 -0.068 0.000 1.082 173 Q CA -0.731 55.130 55.803 0.097 0.000 0.849 173 Q CB 2.087 30.906 28.738 0.135 0.000 1.377 173 Q HN 0.256 nan 8.270 nan 0.000 0.452 174 E N 1.287 121.391 120.200 -0.160 0.000 3.374 174 E HA -0.269 4.080 4.350 -0.001 0.000 0.375 174 E C 0.337 176.814 176.600 -0.204 0.000 1.535 174 E CA 1.778 57.980 56.400 -0.329 0.000 1.664 174 E CB -0.976 28.235 29.700 -0.814 0.000 1.707 174 E HN 0.913 nan 8.360 nan 0.000 0.469 175 N N 0.454 118.942 118.700 -0.353 0.000 2.517 175 N HA 0.064 4.804 4.740 -0.001 0.000 0.285 175 N C -0.915 174.553 175.510 -0.070 0.000 1.528 175 N CA -0.166 52.751 53.050 -0.223 0.000 0.892 175 N CB -0.326 38.051 38.487 -0.182 0.000 1.356 175 N HN 0.121 nan 8.380 nan 0.000 0.495 176 Y N 0.571 120.997 120.300 0.209 0.000 2.397 176 Y HA 0.187 4.737 4.550 -0.002 0.000 0.335 176 Y C 1.346 177.400 175.900 0.257 0.000 1.213 176 Y CA -1.341 56.873 58.100 0.191 0.000 1.391 176 Y CB 0.351 38.891 38.460 0.134 0.000 1.293 176 Y HN 0.085 nan 8.280 nan 0.000 0.557 177 c N 5.603 124.408 118.600 0.342 0.000 2.633 177 c HA 0.303 4.873 4.570 -0.001 0.000 0.415 177 c C 0.638 174.876 174.090 0.247 0.000 1.393 177 c CA -0.507 55.955 56.329 0.223 0.000 1.700 177 c CB -1.289 41.316 42.510 0.159 0.000 2.541 177 c HN 0.619 nan 8.230 nan 0.000 0.603 178 R N 2.318 122.833 120.500 0.025 0.000 2.799 178 R HA 0.392 4.731 4.340 -0.001 0.000 0.270 178 R C -0.869 175.232 176.300 -0.331 0.000 1.010 178 R CA -0.677 55.342 56.100 -0.136 0.000 0.916 178 R CB 1.423 31.496 30.300 -0.379 0.000 1.228 178 R HN 0.637 nan 8.270 nan 0.000 0.469 179 N N 1.848 120.471 118.700 -0.129 0.000 2.765 179 N HA 0.206 4.946 4.740 -0.001 0.000 0.277 179 N C -1.948 173.580 175.510 0.030 0.000 1.750 179 N CA -1.747 51.332 53.050 0.049 0.000 0.827 179 N CB 0.764 39.333 38.487 0.136 0.000 1.200 179 N HN 0.176 nan 8.380 nan 0.000 0.494 180 P HA -0.099 nan 4.420 nan 0.000 0.219 180 P C 0.436 177.813 177.300 0.129 0.000 1.146 180 P CA 1.011 64.083 63.100 -0.047 0.000 0.808 180 P CB 0.452 31.971 31.700 -0.302 0.000 0.779 181 R N -0.999 119.612 120.500 0.186 0.000 2.359 181 R HA 0.339 4.678 4.340 -0.001 0.000 0.231 181 R C 1.119 177.496 176.300 0.129 0.000 0.913 181 R CA 0.484 56.703 56.100 0.199 0.000 1.075 181 R CB -0.458 29.982 30.300 0.233 0.000 1.087 181 R HN 0.081 nan 8.270 nan 0.000 0.515 182 G N 2.248 111.115 108.800 0.112 0.000 2.338 182 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.296 182 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.296 182 G C -0.530 174.408 174.900 0.063 0.000 1.040 182 G CA 0.171 45.320 45.100 0.081 0.000 1.004 182 G HN 0.433 nan 8.290 nan 0.000 0.509 183 E N 0.293 120.530 120.200 0.062 0.000 2.318 183 E HA 0.405 4.754 4.350 -0.001 0.000 0.265 183 E C 0.036 176.638 176.600 0.003 0.000 1.069 183 E CA -0.974 55.434 56.400 0.014 0.000 0.893 183 E CB 0.896 30.572 29.700 -0.041 0.000 1.076 183 E HN 0.259 nan 8.360 nan 0.000 0.414 184 E N 0.712 120.903 120.200 -0.015 0.000 2.480 184 E HA 0.094 4.444 4.350 -0.001 0.000 0.258 184 E C 0.786 177.369 176.600 -0.028 0.000 0.984 184 E CA 0.728 57.118 56.400 -0.016 0.000 0.930 184 E CB 0.595 30.283 29.700 -0.020 0.000 0.936 184 E HN 0.905 nan 8.360 nan 0.000 0.466 185 G N 1.663 110.457 108.800 -0.010 0.000 2.367 185 G HA2 0.020 3.980 3.960 -0.001 0.000 0.181 185 G HA3 0.020 3.980 3.960 -0.001 0.000 0.181 185 G C 0.638 175.554 174.900 0.025 0.000 1.000 185 G CA 0.062 45.158 45.100 -0.006 0.000 0.693 185 G HN 1.102 nan 8.290 nan 0.000 0.480 186 G N -0.002 108.822 108.800 0.039 0.000 2.693 186 G HA2 0.125 4.084 3.960 -0.001 0.000 0.226 186 G HA3 0.125 4.084 3.960 -0.001 0.000 0.226 186 G C -2.287 172.693 174.900 0.133 0.000 1.354 186 G CA 0.123 45.252 45.100 0.048 0.000 0.873 186 G HN 0.852 nan 8.290 nan 0.000 0.562 187 P HA 0.427 nan 4.420 nan 0.000 0.272 187 P C 0.082 177.495 177.300 0.189 0.000 1.223 187 P CA 0.467 63.625 63.100 0.097 0.000 0.784 187 P CB 0.366 32.053 31.700 -0.022 0.000 0.923 188 W N 0.416 121.717 121.300 0.001 0.000 2.940 188 W HA 0.620 5.280 4.660 -0.000 0.000 0.394 188 W C -1.741 174.766 176.519 -0.019 0.000 1.155 188 W CA -0.898 56.422 57.345 -0.043 0.000 1.165 188 W CB 0.269 29.654 29.460 -0.126 0.000 1.492 188 W HN 0.663 nan 8.180 nan 0.000 0.593 189 c N -1.209 117.368 118.600 -0.038 0.000 3.311 189 c HA 0.716 5.285 4.570 -0.001 0.000 0.325 189 c C -0.694 173.184 174.090 -0.353 0.000 1.352 189 c CA -0.999 54.969 56.329 -0.602 0.000 1.308 189 c CB 0.807 43.025 42.510 -0.488 0.000 1.619 189 c HN 0.484 nan 8.230 nan 0.000 0.469 190 F N 2.150 121.834 119.950 -0.443 0.000 2.471 190 F HA 0.503 5.029 4.527 -0.001 0.000 0.353 190 F C 1.508 177.220 175.800 -0.147 0.000 1.113 190 F CA 0.717 58.608 58.000 -0.182 0.000 1.262 190 F CB 0.968 39.830 39.000 -0.230 0.000 1.146 190 F HN 0.882 nan 8.300 nan 0.000 0.578 191 T N -1.632 113.018 114.554 0.160 0.000 2.929 191 T HA 0.301 4.650 4.350 -0.001 0.000 0.284 191 T C 0.979 175.805 174.700 0.210 0.000 1.014 191 T CA -0.253 61.921 62.100 0.124 0.000 1.051 191 T CB 1.416 70.332 68.868 0.080 0.000 1.028 191 T HN 0.617 nan 8.240 nan 0.000 0.485 192 S N 1.444 117.198 115.700 0.090 0.000 2.515 192 S HA -0.031 4.439 4.470 -0.001 0.000 0.231 192 S C 0.862 175.486 174.600 0.040 0.000 0.987 192 S CA -0.116 58.111 58.200 0.046 0.000 0.936 192 S CB -0.630 62.577 63.200 0.011 0.000 0.766 192 S HN 0.783 nan 8.310 nan 0.000 0.528 193 N N 3.162 121.915 118.700 0.089 0.000 2.401 193 N HA 0.264 5.004 4.740 -0.001 0.000 0.255 193 N C -2.046 173.539 175.510 0.124 0.000 1.110 193 N CA -2.256 50.839 53.050 0.075 0.000 0.949 193 N CB 1.275 39.798 38.487 0.060 0.000 1.110 193 N HN -0.027 nan 8.380 nan 0.000 0.490 194 P HA -0.145 nan 4.420 nan 0.000 0.217 194 P C 0.601 177.981 177.300 0.134 0.000 1.148 194 P CA 1.251 64.334 63.100 -0.029 0.000 0.834 194 P CB 0.420 32.091 31.700 -0.049 0.000 0.783 195 E N -0.995 119.263 120.200 0.096 0.000 2.358 195 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 195 E C 0.243 176.881 176.600 0.064 0.000 1.010 195 E CA 0.638 57.080 56.400 0.071 0.000 0.856 195 E CB 0.188 29.906 29.700 0.030 0.000 0.795 195 E HN 0.140 nan 8.360 nan 0.000 0.504 196 V N 1.980 121.949 119.914 0.092 0.000 2.357 196 V HA 0.222 4.342 4.120 -0.001 0.000 0.281 196 V C 1.093 177.122 176.094 -0.108 0.000 1.015 196 V CA -0.536 61.749 62.300 -0.025 0.000 0.827 196 V CB 1.725 33.520 31.823 -0.047 0.000 1.018 196 V HN 0.003 nan 8.190 nan 0.000 0.432 197 R N 3.893 124.211 120.500 -0.304 0.000 2.082 197 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 197 R C 0.269 176.422 176.300 -0.246 0.000 1.136 197 R CA 2.033 57.744 56.100 -0.647 0.000 0.935 197 R CB 0.122 30.289 30.300 -0.221 0.000 0.842 197 R HN 0.774 nan 8.270 nan 0.000 0.430 198 Y N -2.563 117.652 120.300 -0.141 0.000 2.588 198 Y HA 0.643 5.193 4.550 -0.001 0.000 0.343 198 Y C -1.353 174.495 175.900 -0.087 0.000 1.065 198 Y CA -1.420 56.604 58.100 -0.127 0.000 1.038 198 Y CB 1.407 39.695 38.460 -0.287 0.000 1.297 198 Y HN -0.043 nan 8.280 nan 0.000 0.467 199 E N 1.620 121.898 120.200 0.129 0.000 2.343 199 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 199 E C -1.195 175.512 176.600 0.178 0.000 0.910 199 E CA -1.247 55.204 56.400 0.086 0.000 0.757 199 E CB 2.877 32.577 29.700 -0.001 0.000 1.218 199 E HN 0.867 nan 8.360 nan 0.000 0.435 200 V N 0.198 120.202 119.914 0.151 0.000 2.999 200 V HA 0.218 4.338 4.120 -0.001 0.000 0.307 200 V C 0.203 176.351 176.094 0.090 0.000 1.084 200 V CA -0.457 61.932 62.300 0.148 0.000 1.155 200 V CB 0.212 32.085 31.823 0.084 0.000 0.975 200 V HN 0.677 nan 8.190 nan 0.000 0.490 201 c N 2.735 121.379 118.600 0.074 0.000 2.349 201 c HA 0.526 5.095 4.570 -0.001 0.000 0.361 201 c C 0.406 174.493 174.090 -0.006 0.000 1.189 201 c CA -0.213 56.132 56.329 0.027 0.000 2.155 201 c CB 0.879 43.401 42.510 0.021 0.000 2.336 201 c HN 1.002 nan 8.230 nan 0.000 0.540 202 D N 1.115 121.505 120.400 -0.018 0.000 2.557 202 D HA 0.446 5.086 4.640 -0.001 0.000 0.236 202 D C -0.695 175.571 176.300 -0.058 0.000 1.154 202 D CA 0.062 54.044 54.000 -0.030 0.000 0.985 202 D CB -0.357 40.434 40.800 -0.015 0.000 1.010 202 D HN 0.380 nan 8.370 nan 0.000 0.516 203 I N 4.035 124.543 120.570 -0.104 0.000 2.355 203 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 203 I C -1.797 174.240 176.117 -0.133 0.000 0.999 203 I CA -1.948 59.253 61.300 -0.165 0.000 1.163 203 I CB 1.720 39.499 38.000 -0.368 0.000 1.316 203 I HN 0.148 nan 8.210 nan 0.000 0.454 204 P HA 0.092 nan 4.420 nan 0.000 0.272 204 P C -1.062 176.200 177.300 -0.063 0.000 1.230 204 P CA -0.511 62.552 63.100 -0.061 0.000 0.788 204 P CB 0.599 32.276 31.700 -0.039 0.000 0.949 205 Q N 0.488 120.262 119.800 -0.043 0.000 2.327 205 Q HA 0.070 4.410 4.340 -0.001 0.000 0.254 205 Q C 1.268 177.256 176.000 -0.020 0.000 0.952 205 Q CA -0.011 55.773 55.803 -0.031 0.000 0.884 205 Q CB 0.621 29.346 28.738 -0.022 0.000 1.224 205 Q HN 0.519 nan 8.270 nan 0.000 0.422 206 c N 1.016 119.609 118.600 -0.011 0.000 2.411 206 c HA -0.112 4.457 4.570 -0.001 0.000 0.279 206 c C 1.409 175.497 174.090 -0.003 0.000 1.288 206 c CA 1.054 57.382 56.329 -0.002 0.000 1.764 206 c CB -0.742 41.773 42.510 0.007 0.000 1.974 206 c HN 0.768 nan 8.230 nan 0.000 0.498 207 S N 0.874 116.572 115.700 -0.003 0.000 2.681 207 S HA 0.521 4.990 4.470 -0.001 0.000 0.313 207 S C -0.528 174.068 174.600 -0.006 0.000 1.137 207 S CA -0.079 58.119 58.200 -0.003 0.000 1.045 207 S CB 0.347 63.546 63.200 -0.001 0.000 1.208 207 S HN 0.701 nan 8.310 nan 0.000 0.523 208 E N 0.000 120.196 120.200 -0.006 0.000 2.725 208 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 208 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 208 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440