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 2qbg_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 T N 0.596 115.078 114.554 -0.120 0.000 2.932 2 T HA 0.428 4.778 4.350 0.000 0.000 0.318 2 T C 0.049 174.595 174.700 -0.258 0.000 1.265 2 T CA -0.832 61.181 62.100 -0.145 0.000 1.036 2 T CB 1.593 70.396 68.868 -0.109 0.000 1.209 2 T HN 0.449 nan 8.240 nan 0.000 0.484 3 L N 1.682 122.712 121.223 -0.321 0.000 2.021 3 L HA -0.136 4.204 4.340 0.000 0.000 0.215 3 L C 2.755 178.992 176.870 -1.055 0.000 1.074 3 L CA 1.808 56.236 54.840 -0.686 0.000 0.760 3 L CB -0.697 41.092 42.059 -0.451 0.000 0.889 3 L HN 0.746 nan 8.230 nan 0.000 0.433 4 K N 0.341 120.459 120.400 -0.469 0.000 2.009 4 K HA -0.225 4.095 4.320 0.000 0.000 0.210 4 K C 1.909 178.406 176.600 -0.170 0.000 1.049 4 K CA 2.021 58.187 56.287 -0.201 0.000 0.929 4 K CB -0.211 32.259 32.500 -0.050 0.000 0.714 4 K HN 0.480 nan 8.250 nan 0.000 0.440 5 E N 0.988 121.086 120.200 -0.168 0.000 2.106 5 E HA -0.141 4.209 4.350 0.000 0.000 0.192 5 E C 2.163 178.686 176.600 -0.129 0.000 0.984 5 E CA 0.634 56.971 56.400 -0.105 0.000 0.806 5 E CB -0.109 29.540 29.700 -0.086 0.000 0.750 5 E HN 0.286 nan 8.360 nan 0.000 0.458 6 L N 0.516 121.594 121.223 -0.241 0.000 1.970 6 L HA -0.256 4.084 4.340 0.000 0.000 0.212 6 L C 2.427 179.241 176.870 -0.093 0.000 1.071 6 L CA 1.738 56.451 54.840 -0.213 0.000 0.751 6 L CB -0.436 41.435 42.059 -0.315 0.000 0.889 6 L HN 0.184 nan 8.230 nan 0.000 0.432 7 Y N 0.118 120.388 120.300 -0.051 0.000 2.081 7 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 7 Y C 2.742 178.609 175.900 -0.055 0.000 1.163 7 Y CA 0.911 58.979 58.100 -0.053 0.000 1.135 7 Y CB -1.693 36.749 38.460 -0.031 0.000 0.970 7 Y HN 0.288 nan 8.280 nan 0.000 0.498 8 A N 0.136 123.025 122.820 0.114 0.000 1.903 8 A HA -0.308 4.012 4.320 0.000 0.000 0.219 8 A C 2.336 179.940 177.584 0.034 0.000 1.191 8 A CA 2.175 54.249 52.037 0.063 0.000 0.638 8 A CB -0.897 18.127 19.000 0.040 0.000 0.823 8 A HN 0.548 nan 8.150 nan 0.000 0.451 9 E N -0.804 119.399 120.200 0.004 0.000 2.077 9 E HA -0.178 4.172 4.350 0.000 0.000 0.193 9 E C 2.057 178.612 176.600 -0.075 0.000 0.989 9 E CA 1.798 58.191 56.400 -0.010 0.000 0.800 9 E CB -0.274 29.373 29.700 -0.089 0.000 0.746 9 E HN 0.576 nan 8.360 nan 0.000 0.452 10 T N 1.108 115.595 114.554 -0.112 0.000 2.652 10 T HA -0.197 4.153 4.350 0.000 0.000 0.267 10 T C 1.939 176.517 174.700 -0.204 0.000 1.039 10 T CA 1.517 63.522 62.100 -0.158 0.000 1.153 10 T CB -0.329 68.485 68.868 -0.090 0.000 0.863 10 T HN 0.181 nan 8.240 nan 0.000 0.428 11 R N 0.679 121.065 120.500 -0.189 0.000 2.091 11 R HA -0.143 4.197 4.340 0.000 0.000 0.238 11 R C 2.790 178.962 176.300 -0.214 0.000 1.136 11 R CA 1.808 57.710 56.100 -0.331 0.000 0.959 11 R CB -0.558 29.692 30.300 -0.083 0.000 0.856 11 R HN 0.430 nan 8.270 nan 0.000 0.437 12 S N -0.090 115.603 115.700 -0.013 0.000 2.380 12 S HA -0.220 4.250 4.470 0.000 0.000 0.217 12 S C 1.779 176.436 174.600 0.095 0.000 1.036 12 S CA 1.781 60.032 58.200 0.084 0.000 1.050 12 S CB -0.501 62.794 63.200 0.159 0.000 1.016 12 S HN 0.526 nan 8.310 nan 0.000 0.419 13 H N 1.182 120.208 119.070 -0.074 0.000 2.321 13 H HA -0.052 4.504 4.556 0.000 0.000 0.295 13 H C 2.278 177.568 175.328 -0.064 0.000 1.102 13 H CA 2.166 58.181 56.048 -0.055 0.000 1.266 13 H CB -0.721 29.007 29.762 -0.057 0.000 1.363 13 H HN 0.401 nan 8.280 nan 0.000 0.492 14 M N -0.249 119.321 119.600 -0.051 0.000 2.144 14 M HA -0.246 4.234 4.480 0.000 0.000 0.260 14 M C 2.302 178.706 176.300 0.174 0.000 1.067 14 M CA 1.749 56.962 55.300 -0.145 0.000 1.095 14 M CB -0.150 31.983 32.600 -0.778 0.000 1.365 14 M HN 0.219 nan 8.290 nan 0.000 0.406 15 Q N 0.799 120.735 119.800 0.227 0.000 2.119 15 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 15 Q C 1.653 177.779 176.000 0.211 0.000 0.972 15 Q CA 1.728 57.807 55.803 0.460 0.000 0.847 15 Q CB 0.051 28.988 28.738 0.333 0.000 0.903 15 Q HN 0.186 nan 8.270 nan 0.000 0.433 16 K N -0.420 120.046 120.400 0.110 0.000 1.978 16 K HA -0.057 4.263 4.320 0.000 0.000 0.214 16 K C 2.299 178.935 176.600 0.061 0.000 1.049 16 K CA 1.729 58.044 56.287 0.047 0.000 0.939 16 K CB -1.029 31.457 32.500 -0.024 0.000 0.721 16 K HN 0.067 nan 8.250 nan 0.000 0.441 17 S N 0.299 116.043 115.700 0.074 0.000 2.383 17 S HA -0.117 4.353 4.470 0.000 0.000 0.229 17 S C 1.682 176.337 174.600 0.091 0.000 1.030 17 S CA 0.928 59.173 58.200 0.075 0.000 1.002 17 S CB -0.310 62.941 63.200 0.086 0.000 0.829 17 S HN 0.147 nan 8.310 nan 0.000 0.467 18 L N 1.932 123.240 121.223 0.143 0.000 1.970 18 L HA -0.112 4.228 4.340 0.000 0.000 0.212 18 L C 2.107 179.013 176.870 0.060 0.000 1.071 18 L CA 1.936 56.847 54.840 0.119 0.000 0.751 18 L CB -1.028 41.130 42.059 0.166 0.000 0.889 18 L HN 0.318 nan 8.230 nan 0.000 0.432 19 E N -1.311 118.928 120.200 0.064 0.000 2.160 19 E HA -0.214 4.136 4.350 0.000 0.000 0.195 19 E C 2.113 178.737 176.600 0.040 0.000 0.991 19 E CA 1.419 57.845 56.400 0.044 0.000 0.810 19 E CB -0.250 29.479 29.700 0.048 0.000 0.742 19 E HN 0.387 nan 8.360 nan 0.000 0.466 20 V N 1.393 121.324 119.914 0.029 0.000 2.287 20 V HA -0.268 3.852 4.120 0.000 0.000 0.248 20 V C 2.278 178.364 176.094 -0.013 0.000 1.053 20 V CA 1.578 63.880 62.300 0.003 0.000 1.027 20 V CB -0.543 31.279 31.823 -0.002 0.000 0.646 20 V HN 0.247 nan 8.190 nan 0.000 0.447 21 L N 0.930 122.147 121.223 -0.011 0.000 2.043 21 L HA -0.233 4.107 4.340 0.000 0.000 0.212 21 L C 2.497 179.324 176.870 -0.071 0.000 1.075 21 L CA 2.061 56.873 54.840 -0.047 0.000 0.752 21 L CB -0.952 41.105 42.059 -0.003 0.000 0.891 21 L HN 0.494 nan 8.230 nan 0.000 0.432 22 E N -1.652 118.532 120.200 -0.028 0.000 2.085 22 E HA -0.288 4.062 4.350 0.000 0.000 0.194 22 E C 2.115 178.688 176.600 -0.046 0.000 0.994 22 E CA 1.305 57.684 56.400 -0.035 0.000 0.801 22 E CB -0.559 29.132 29.700 -0.015 0.000 0.743 22 E HN 0.645 nan 8.360 nan 0.000 0.453 23 H N 1.672 120.676 119.070 -0.109 0.000 2.256 23 H HA -0.101 4.455 4.556 0.000 0.000 0.299 23 H C 1.778 176.991 175.328 -0.193 0.000 1.071 23 H CA 2.208 58.186 56.048 -0.117 0.000 1.280 23 H CB -0.083 29.622 29.762 -0.094 0.000 1.370 23 H HN 0.154 nan 8.280 nan 0.000 0.490 24 N N 0.509 119.131 118.700 -0.131 0.000 2.037 24 N HA -0.189 4.551 4.740 0.000 0.000 0.196 24 N C 2.362 177.626 175.510 -0.410 0.000 1.034 24 N CA 1.574 54.303 53.050 -0.535 0.000 0.861 24 N CB -0.349 37.348 38.487 -1.318 0.000 1.039 24 N HN 0.224 nan 8.380 nan 0.000 0.427 25 L N 0.478 121.529 121.223 -0.286 0.000 1.989 25 L HA -0.208 4.132 4.340 0.000 0.000 0.211 25 L C 2.580 179.386 176.870 -0.107 0.000 1.071 25 L CA 1.300 56.053 54.840 -0.145 0.000 0.749 25 L CB -0.665 41.339 42.059 -0.092 0.000 0.890 25 L HN 0.299 nan 8.230 nan 0.000 0.431 26 A N -0.007 122.739 122.820 -0.124 0.000 1.908 26 A HA -0.161 4.159 4.320 0.000 0.000 0.218 26 A C 2.055 179.568 177.584 -0.118 0.000 1.181 26 A CA 1.766 53.730 52.037 -0.123 0.000 0.627 26 A CB -1.116 17.786 19.000 -0.165 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.445 27 G N -1.044 107.677 108.800 -0.133 0.000 3.279 27 G HA2 0.391 4.351 3.960 0.000 0.000 0.230 27 G HA3 0.391 4.351 3.960 0.000 0.000 0.230 27 G C 0.167 175.047 174.900 -0.032 0.000 1.230 27 G CA -0.331 44.716 45.100 -0.088 0.000 0.891 27 G HN 0.366 nan 8.290 nan 0.000 0.518 28 L N 1.378 122.588 121.223 -0.022 0.000 2.257 28 L HA 0.309 4.649 4.340 0.000 0.000 0.290 28 L C 1.028 177.901 176.870 0.005 0.000 1.044 28 L CA -1.049 53.802 54.840 0.018 0.000 0.810 28 L CB 1.065 43.149 42.059 0.041 0.000 1.193 28 L HN 0.209 nan 8.230 nan 0.000 0.425 29 R N 3.207 123.712 120.500 0.010 0.000 2.549 29 R HA -0.039 4.301 4.340 0.000 0.000 0.336 29 R C 0.324 176.625 176.300 0.002 0.000 0.891 29 R CA 0.371 56.472 56.100 0.002 0.000 1.102 29 R CB 0.353 30.656 30.300 0.005 0.000 0.899 29 R HN 0.809 nan 8.270 nan 0.000 0.407 30 T N 1.943 116.494 114.554 -0.006 0.000 5.611 30 T HA 0.082 4.432 4.350 0.000 0.000 0.362 30 T C 1.474 176.170 174.700 -0.006 0.000 0.956 30 T CA 0.338 62.434 62.100 -0.007 0.000 0.994 30 T CB -0.405 68.454 68.868 -0.014 0.000 1.461 30 T HN 0.583 nan 8.240 nan 0.000 0.375 31 G N -0.808 107.987 108.800 -0.010 0.000 3.262 31 G HA2 0.260 4.221 3.960 0.000 0.000 0.228 31 G HA3 0.260 4.221 3.960 0.000 0.000 0.228 31 G C 0.588 175.481 174.900 -0.012 0.000 1.197 31 G CA -0.173 44.921 45.100 -0.010 0.000 0.819 31 G HN 0.787 nan 8.290 nan 0.000 0.531 32 R N -1.989 118.503 120.500 -0.012 0.000 3.776 32 R HA -0.242 4.098 4.340 0.000 0.000 0.312 32 R C 1.281 177.568 176.300 -0.021 0.000 1.181 32 R CA 0.607 56.698 56.100 -0.015 0.000 0.836 32 R CB -1.503 28.790 30.300 -0.011 0.000 1.324 32 R HN 0.427 nan 8.270 nan 0.000 0.501 33 A N -0.437 122.368 122.820 -0.024 0.000 2.430 33 A HA 0.254 4.574 4.320 0.000 0.000 0.243 33 A C -0.170 177.393 177.584 -0.035 0.000 1.254 33 A CA -0.239 51.779 52.037 -0.031 0.000 0.914 33 A CB 0.214 19.196 19.000 -0.030 0.000 0.998 33 A HN 0.305 nan 8.150 nan 0.000 0.515 34 N N 0.605 119.287 118.700 -0.030 0.000 2.456 34 N HA 0.401 5.141 4.740 0.000 0.000 0.296 34 N C -2.138 173.353 175.510 -0.031 0.000 1.102 34 N CA -1.967 51.064 53.050 -0.031 0.000 0.924 34 N CB 1.324 39.794 38.487 -0.028 0.000 1.186 34 N HN -0.027 nan 8.380 nan 0.000 0.492 35 P HA 0.041 nan 4.420 nan 0.000 0.245 35 P C 0.583 177.873 177.300 -0.017 0.000 1.206 35 P CA 0.311 63.394 63.100 -0.030 0.000 0.781 35 P CB 0.280 31.958 31.700 -0.037 0.000 0.994 36 A N 1.242 124.051 122.820 -0.018 0.000 1.927 36 A HA -0.213 4.107 4.320 0.000 0.000 0.220 36 A C 2.060 179.643 177.584 -0.002 0.000 1.185 36 A CA 1.693 53.722 52.037 -0.013 0.000 0.639 36 A CB -1.682 17.303 19.000 -0.026 0.000 0.820 36 A HN 0.228 nan 8.150 nan 0.000 0.451 37 L N -0.860 120.359 121.223 -0.006 0.000 2.447 37 L HA 0.042 4.382 4.340 0.000 0.000 0.225 37 L C 0.588 177.466 176.870 0.014 0.000 1.148 37 L CA 1.338 56.179 54.840 0.001 0.000 0.808 37 L CB -0.342 41.715 42.059 -0.003 0.000 0.928 37 L HN 0.400 nan 8.230 nan 0.000 0.448 38 L N 0.183 121.413 121.223 0.011 0.000 2.637 38 L HA 0.264 4.604 4.340 0.000 0.000 0.241 38 L C -0.226 176.655 176.870 0.019 0.000 1.398 38 L CA -0.158 54.690 54.840 0.014 0.000 0.895 38 L CB 0.346 42.402 42.059 -0.004 0.000 1.183 38 L HN 0.186 nan 8.230 nan 0.000 0.497 39 L N -3.757 117.495 121.223 0.048 0.000 4.368 39 L HA 0.329 4.669 4.340 0.000 0.000 0.430 39 L C 0.652 177.578 176.870 0.094 0.000 1.098 39 L CA 0.277 55.148 54.840 0.051 0.000 1.557 39 L CB -0.265 41.817 42.059 0.039 0.000 1.638 39 L HN 0.176 nan 8.230 nan 0.000 0.622 40 H N 0.597 119.669 119.070 0.004 0.000 2.312 40 H HA 0.411 4.967 4.556 0.000 0.000 0.215 40 H C 0.220 175.559 175.328 0.017 0.000 0.870 40 H CA 0.522 56.578 56.048 0.012 0.000 0.982 40 H CB 0.360 30.132 29.762 0.017 0.000 1.330 40 H HN 0.147 nan 8.280 nan 0.000 0.399 41 L N 3.865 125.268 121.223 0.301 0.000 3.187 41 L HA -0.186 4.154 4.340 0.000 0.000 0.348 41 L C 1.019 177.955 176.870 0.111 0.000 1.142 41 L CA 0.858 55.827 54.840 0.214 0.000 0.826 41 L CB -0.068 42.056 42.059 0.108 0.000 1.209 41 L HN 0.174 nan 8.230 nan 0.000 0.589 42 K N 3.047 123.525 120.400 0.130 0.000 2.620 42 K HA 0.040 4.360 4.320 0.000 0.000 0.234 42 K C -0.418 176.246 176.600 0.107 0.000 1.194 42 K CA -0.133 56.208 56.287 0.090 0.000 1.186 42 K CB -0.371 32.201 32.500 0.121 0.000 1.270 42 K HN 0.397 nan 8.250 nan 0.000 0.235 43 V N 2.827 122.772 119.914 0.051 0.000 2.442 43 V HA -0.076 4.044 4.120 0.000 0.000 0.272 43 V C 0.917 177.027 176.094 0.026 0.000 0.989 43 V CA 0.254 62.572 62.300 0.029 0.000 1.123 43 V CB -0.067 31.741 31.823 -0.026 0.000 1.008 43 V HN 0.420 nan 8.190 nan 0.000 0.469 44 E N 4.911 125.117 120.200 0.011 0.000 2.491 44 E HA -0.079 4.271 4.350 0.000 0.000 0.250 44 E C -0.918 175.650 176.600 -0.053 0.000 1.061 44 E CA 0.358 56.662 56.400 -0.160 0.000 0.942 44 E CB 0.054 29.556 29.700 -0.329 0.000 0.957 44 E HN 0.662 nan 8.360 nan 0.000 0.480 45 Y N 5.750 125.910 120.300 -0.233 0.000 2.464 45 Y HA 0.142 4.692 4.550 0.000 0.000 0.326 45 Y C -0.552 175.201 175.900 -0.243 0.000 0.969 45 Y CA -0.857 57.034 58.100 -0.349 0.000 1.270 45 Y CB 0.366 38.596 38.460 -0.382 0.000 1.103 45 Y HN 0.523 nan 8.280 nan 0.000 0.491 46 Y N 4.324 124.464 120.300 -0.267 0.000 2.970 46 Y HA -0.321 4.229 4.550 0.000 0.000 0.164 46 Y C 1.455 177.251 175.900 -0.174 0.000 1.661 46 Y CA 0.300 58.232 58.100 -0.279 0.000 0.895 46 Y CB -1.280 36.916 38.460 -0.440 0.000 1.437 46 Y HN 1.058 nan 8.280 nan 0.000 0.371 47 G N -0.041 108.750 108.800 -0.016 0.000 2.284 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 47 G C 0.236 175.118 174.900 -0.030 0.000 0.980 47 G CA 0.297 45.376 45.100 -0.035 0.000 0.631 47 G HN 1.681 nan 8.290 nan 0.000 0.548 48 A N 0.895 123.695 122.820 -0.033 0.000 2.316 48 A HA 0.631 4.951 4.320 0.000 0.000 0.324 48 A C 0.290 177.895 177.584 0.035 0.000 1.375 48 A CA -0.495 51.576 52.037 0.057 0.000 0.882 48 A CB 0.141 19.184 19.000 0.071 0.000 1.152 48 A HN 0.517 nan 8.150 nan 0.000 0.512 49 H N 3.093 122.190 119.070 0.046 0.000 3.563 49 H HA 0.169 4.725 4.556 0.000 0.000 0.219 49 H C 0.337 175.674 175.328 0.016 0.000 1.771 49 H CA -0.077 55.994 56.048 0.038 0.000 1.458 49 H CB -0.777 29.005 29.762 0.033 0.000 1.796 49 H HN 0.489 nan 8.280 nan 0.000 0.652 50 V N 0.815 120.788 119.914 0.098 0.000 2.732 50 V HA 0.181 4.301 4.120 0.000 0.000 0.297 50 V C -1.676 174.404 176.094 -0.024 0.000 1.060 50 V CA -2.059 60.261 62.300 0.033 0.000 1.038 50 V CB 1.309 33.150 31.823 0.030 0.000 1.003 50 V HN 0.305 nan 8.190 nan 0.000 0.481 51 P HA 0.071 nan 4.420 nan 0.000 0.285 51 P C 0.321 177.561 177.300 -0.100 0.000 1.282 51 P CA -0.154 62.849 63.100 -0.161 0.000 0.778 51 P CB 1.056 32.569 31.700 -0.311 0.000 1.222 52 L N -0.513 120.662 121.223 -0.080 0.000 2.664 52 L HA 0.125 4.465 4.340 0.000 0.000 0.233 52 L C 2.253 179.114 176.870 -0.015 0.000 1.113 52 L CA 0.497 55.311 54.840 -0.044 0.000 0.896 52 L CB -0.765 41.284 42.059 -0.016 0.000 1.163 52 L HN 0.326 nan 8.230 nan 0.000 0.497 53 N N -1.198 117.492 118.700 -0.016 0.000 2.166 53 N HA -0.287 4.453 4.740 0.000 0.000 0.186 53 N C 1.348 176.878 175.510 0.034 0.000 1.019 53 N CA 1.481 54.540 53.050 0.015 0.000 0.856 53 N CB -0.059 38.433 38.487 0.009 0.000 0.993 53 N HN 0.456 nan 8.380 nan 0.000 0.426 54 Q N 0.259 120.063 119.800 0.007 0.000 2.389 54 Q HA 0.196 4.536 4.340 0.000 0.000 0.201 54 Q C 2.080 178.089 176.000 0.015 0.000 0.956 54 Q CA -0.025 55.783 55.803 0.009 0.000 0.871 54 Q CB -0.537 28.183 28.738 -0.031 0.000 0.990 54 Q HN 0.198 nan 8.270 nan 0.000 0.554 55 I N 0.673 121.220 120.570 -0.039 0.000 2.300 55 I HA -0.208 3.962 4.170 0.000 0.000 0.252 55 I C 0.480 176.593 176.117 -0.007 0.000 1.119 55 I CA 1.407 62.653 61.300 -0.090 0.000 1.384 55 I CB -0.330 37.538 38.000 -0.220 0.000 1.062 55 I HN 0.345 nan 8.210 nan 0.000 0.426 56 A N -1.905 120.938 122.820 0.037 0.000 2.504 56 A HA 0.857 5.177 4.320 0.000 0.000 0.285 56 A C -0.562 177.082 177.584 0.100 0.000 1.261 56 A CA -0.095 51.986 52.037 0.073 0.000 0.741 56 A CB 1.050 20.037 19.000 -0.022 0.000 1.327 56 A HN 0.098 nan 8.150 nan 0.000 0.441 57 T N -0.351 114.212 114.554 0.015 0.000 3.097 57 T HA 0.581 4.931 4.350 0.000 0.000 0.332 57 T C -1.503 173.156 174.700 -0.068 0.000 1.269 57 T CA -0.378 61.714 62.100 -0.014 0.000 1.076 57 T CB 1.403 70.244 68.868 -0.044 0.000 1.209 57 T HN 1.077 nan 8.240 nan 0.000 0.474 58 V N 1.656 121.541 119.914 -0.049 0.000 2.777 58 V HA 0.761 4.881 4.120 0.000 0.000 0.306 58 V C -0.016 176.045 176.094 -0.055 0.000 1.112 58 V CA -0.668 61.596 62.300 -0.059 0.000 0.917 58 V CB 2.184 33.981 31.823 -0.043 0.000 1.018 58 V HN 0.995 nan 8.190 nan 0.000 0.426 59 T N 2.092 116.604 114.554 -0.069 0.000 2.841 59 T HA 0.782 5.132 4.350 0.000 0.000 0.276 59 T C -0.249 174.411 174.700 -0.066 0.000 1.003 59 T CA 0.096 62.159 62.100 -0.063 0.000 0.995 59 T CB 1.725 70.553 68.868 -0.068 0.000 1.260 59 T HN 1.062 nan 8.240 nan 0.000 0.581 60 A N 2.621 125.405 122.820 -0.061 0.000 2.690 60 A HA 0.569 4.889 4.320 0.000 0.000 0.342 60 A C -1.803 175.739 177.584 -0.071 0.000 1.410 60 A CA -1.254 50.746 52.037 -0.062 0.000 0.958 60 A CB -0.054 18.916 19.000 -0.049 0.000 1.153 60 A HN 0.651 nan 8.150 nan 0.000 0.497 61 P HA -0.113 nan 4.420 nan 0.000 0.212 61 P C 0.038 177.291 177.300 -0.079 0.000 1.178 61 P CA 2.014 65.053 63.100 -0.101 0.000 0.915 61 P CB 0.133 31.739 31.700 -0.156 0.000 0.788 62 D N -6.740 113.612 120.400 -0.079 0.000 2.755 62 D HA 0.067 4.707 4.640 0.000 0.000 0.277 62 D C -2.844 173.423 176.300 -0.055 0.000 1.261 62 D CA -1.560 52.405 54.000 -0.059 0.000 0.759 62 D CB -0.000 40.767 40.800 -0.054 0.000 1.279 62 D HN -0.183 nan 8.370 nan 0.000 0.420 63 P HA -0.022 nan 4.420 nan 0.000 0.238 63 P C 0.366 177.645 177.300 -0.035 0.000 1.175 63 P CA 1.189 64.268 63.100 -0.034 0.000 0.757 63 P CB 0.174 31.858 31.700 -0.026 0.000 0.839 64 R N -3.227 117.245 120.500 -0.045 0.000 2.428 64 R HA 0.234 4.574 4.340 0.000 0.000 0.193 64 R C 0.526 176.788 176.300 -0.063 0.000 0.852 64 R CA 0.749 56.823 56.100 -0.043 0.000 1.055 64 R CB -0.379 29.901 30.300 -0.034 0.000 1.343 64 R HN -0.019 nan 8.270 nan 0.000 0.655 65 T N 0.556 115.049 114.554 -0.101 0.000 2.908 65 T HA 0.663 5.013 4.350 0.000 0.000 0.290 65 T C -1.420 173.171 174.700 -0.180 0.000 1.034 65 T CA -0.520 61.480 62.100 -0.167 0.000 1.010 65 T CB 2.135 70.838 68.868 -0.275 0.000 1.068 65 T HN -0.153 nan 8.240 nan 0.000 0.481 66 L N 2.675 123.777 121.223 -0.201 0.000 2.436 66 L HA 0.711 5.051 4.340 0.000 0.000 0.268 66 L C -0.946 175.809 176.870 -0.191 0.000 0.974 66 L CA -0.758 53.986 54.840 -0.160 0.000 0.826 66 L CB 2.003 44.006 42.059 -0.093 0.000 1.291 66 L HN 0.621 nan 8.230 nan 0.000 0.406 67 V N 2.273 122.083 119.914 -0.174 0.000 2.628 67 V HA 0.741 4.862 4.120 0.000 0.000 0.306 67 V C -0.696 175.348 176.094 -0.083 0.000 1.045 67 V CA -0.749 61.472 62.300 -0.132 0.000 0.905 67 V CB 1.817 33.553 31.823 -0.145 0.000 0.997 67 V HN 0.380 nan 8.190 nan 0.000 0.436 68 V N 5.145 125.028 119.914 -0.051 0.000 2.288 68 V HA 0.302 4.422 4.120 0.000 0.000 0.266 68 V C 0.802 176.835 176.094 -0.103 0.000 1.048 68 V CA -0.156 62.105 62.300 -0.064 0.000 0.842 68 V CB 0.622 32.422 31.823 -0.038 0.000 1.064 68 V HN 0.989 nan 8.190 nan 0.000 0.472 69 Q N 1.678 121.377 119.800 -0.169 0.000 2.336 69 Q HA 0.039 4.379 4.340 0.000 0.000 0.231 69 Q C 0.908 176.659 176.000 -0.415 0.000 0.900 69 Q CA 0.006 55.628 55.803 -0.301 0.000 0.966 69 Q CB 0.242 28.747 28.738 -0.389 0.000 1.219 69 Q HN 0.645 nan 8.270 nan 0.000 0.412 70 S N 0.642 116.220 115.700 -0.204 0.000 2.503 70 S HA 0.027 4.497 4.470 0.000 0.000 0.317 70 S C 0.656 175.250 174.600 -0.011 0.000 1.162 70 S CA -0.594 57.556 58.200 -0.082 0.000 1.124 70 S CB -0.033 63.150 63.200 -0.027 0.000 1.207 70 S HN 0.401 nan 8.310 nan 0.000 0.538 71 W N 2.996 124.277 121.300 -0.031 0.000 2.285 71 W HA -0.143 4.517 4.660 0.000 0.000 0.333 71 W C 1.136 177.644 176.519 -0.017 0.000 1.290 71 W CA 0.661 57.995 57.345 -0.018 0.000 1.234 71 W CB -1.398 28.053 29.460 -0.015 0.000 1.154 71 W HN 0.460 nan 8.180 nan 0.000 0.463 72 D N 1.457 122.029 120.400 0.287 0.000 2.451 72 D HA -0.052 4.588 4.640 0.000 0.000 0.254 72 D C 1.308 177.658 176.300 0.083 0.000 1.204 72 D CA 0.402 54.484 54.000 0.136 0.000 0.896 72 D CB 1.090 41.928 40.800 0.064 0.000 1.136 72 D HN 0.411 nan 8.370 nan 0.000 0.499 73 Q N 3.174 123.029 119.800 0.093 0.000 2.212 73 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 73 Q C 1.306 177.363 176.000 0.095 0.000 0.950 73 Q CA 0.994 56.841 55.803 0.074 0.000 0.863 73 Q CB -0.283 28.499 28.738 0.073 0.000 0.944 73 Q HN 0.450 nan 8.270 nan 0.000 0.465 74 N N 0.966 119.764 118.700 0.162 0.000 2.132 74 N HA -0.223 4.517 4.740 0.000 0.000 0.191 74 N C 1.671 177.350 175.510 0.281 0.000 1.015 74 N CA 1.384 54.605 53.050 0.286 0.000 0.864 74 N CB -0.183 38.581 38.487 0.461 0.000 1.006 74 N HN 0.483 nan 8.380 nan 0.000 0.430 75 A N 1.436 124.260 122.820 0.007 0.000 1.935 75 A HA 0.074 4.394 4.320 0.000 0.000 0.214 75 A C 2.138 179.644 177.584 -0.130 0.000 1.178 75 A CA 0.252 52.080 52.037 -0.348 0.000 0.640 75 A CB -0.531 17.903 19.000 -0.943 0.000 0.825 75 A HN 0.138 nan 8.150 nan 0.000 0.447 76 L N -0.315 120.871 121.223 -0.062 0.000 2.456 76 L HA -0.261 4.079 4.340 0.000 0.000 0.225 76 L C 2.120 178.994 176.870 0.007 0.000 1.142 76 L CA 0.963 55.789 54.840 -0.023 0.000 0.796 76 L CB -0.270 41.791 42.059 0.004 0.000 0.920 76 L HN 0.343 nan 8.230 nan 0.000 0.446 77 K N -0.175 120.247 120.400 0.036 0.000 2.005 77 K HA 0.030 4.350 4.320 0.000 0.000 0.214 77 K C 2.131 178.758 176.600 0.046 0.000 1.030 77 K CA 1.253 57.575 56.287 0.058 0.000 0.955 77 K CB -1.029 31.533 32.500 0.103 0.000 0.767 77 K HN 0.126 nan 8.250 nan 0.000 0.446 78 A N 1.750 124.610 122.820 0.067 0.000 1.978 78 A HA -0.143 4.177 4.320 0.000 0.000 0.220 78 A C 2.398 179.992 177.584 0.018 0.000 1.170 78 A CA 1.380 53.449 52.037 0.054 0.000 0.636 78 A CB -0.907 18.143 19.000 0.083 0.000 0.810 78 A HN 0.315 nan 8.150 nan 0.000 0.448 79 I N -0.723 119.836 120.570 -0.019 0.000 2.118 79 I HA -0.342 3.828 4.170 0.000 0.000 0.241 79 I C 2.589 178.700 176.117 -0.009 0.000 1.070 79 I CA 2.174 63.451 61.300 -0.039 0.000 1.327 79 I CB -0.271 37.681 38.000 -0.079 0.000 1.034 79 I HN 0.573 nan 8.210 nan 0.000 0.405 80 E N 1.260 121.460 120.200 -0.000 0.000 2.110 80 E HA -0.239 4.111 4.350 0.000 0.000 0.193 80 E C 2.004 178.615 176.600 0.017 0.000 0.988 80 E CA 1.355 57.761 56.400 0.010 0.000 0.804 80 E CB 0.060 29.770 29.700 0.016 0.000 0.745 80 E HN 0.395 nan 8.360 nan 0.000 0.458 81 K N -0.304 120.109 120.400 0.022 0.000 2.288 81 K HA 0.011 4.331 4.320 0.000 0.000 0.201 81 K C 1.549 178.165 176.600 0.028 0.000 1.048 81 K CA 0.854 57.157 56.287 0.027 0.000 0.956 81 K CB 0.196 32.716 32.500 0.033 0.000 0.746 81 K HN 0.105 nan 8.250 nan 0.000 0.461 82 A N 0.948 123.783 122.820 0.025 0.000 2.379 82 A HA 0.112 4.432 4.320 0.000 0.000 0.236 82 A C 1.553 179.154 177.584 0.029 0.000 1.272 82 A CA -0.056 52.000 52.037 0.030 0.000 0.886 82 A CB -0.147 18.870 19.000 0.029 0.000 0.962 82 A HN 0.015 nan 8.150 nan 0.000 0.504 83 I N -0.341 120.243 120.570 0.023 0.000 2.206 83 I HA -0.069 4.101 4.170 0.000 0.000 0.239 83 I C 2.349 178.479 176.117 0.023 0.000 1.078 83 I CA 1.156 62.468 61.300 0.020 0.000 1.367 83 I CB -1.211 36.798 38.000 0.015 0.000 1.078 83 I HN 0.236 nan 8.210 nan 0.000 0.413 84 R N 1.563 122.076 120.500 0.022 0.000 2.149 84 R HA -0.139 4.201 4.340 0.000 0.000 0.177 84 R C 0.279 176.594 176.300 0.026 0.000 0.933 84 R CA 1.224 57.337 56.100 0.022 0.000 1.168 84 R CB -1.045 29.267 30.300 0.021 0.000 0.669 84 R HN 0.258 nan 8.270 nan 0.000 0.554 85 D N -1.598 118.819 120.400 0.028 0.000 2.913 85 D HA -0.189 4.451 4.640 0.000 0.000 0.228 85 D C -0.574 175.744 176.300 0.030 0.000 1.180 85 D CA 1.368 55.388 54.000 0.033 0.000 0.761 85 D CB -0.847 39.979 40.800 0.042 0.000 1.085 85 D HN 0.239 nan 8.370 nan 0.000 0.420 86 S N -1.179 114.536 115.700 0.024 0.000 2.636 86 S HA 0.290 4.760 4.470 0.000 0.000 0.266 86 S C -0.525 174.085 174.600 0.016 0.000 1.147 86 S CA -0.270 57.943 58.200 0.021 0.000 0.815 86 S CB 1.162 64.375 63.200 0.021 0.000 1.119 86 S HN 0.072 nan 8.310 nan 0.000 0.470 87 D N 1.751 122.159 120.400 0.013 0.000 2.379 87 D HA -0.050 4.590 4.640 0.000 0.000 0.243 87 D C 1.492 177.798 176.300 0.009 0.000 1.088 87 D CA 0.123 54.129 54.000 0.010 0.000 0.925 87 D CB -0.184 40.621 40.800 0.008 0.000 0.888 87 D HN 0.286 nan 8.370 nan 0.000 0.529 88 L N 1.462 122.691 121.223 0.011 0.000 1.908 88 L HA 0.033 4.373 4.340 0.000 0.000 0.227 88 L C 1.690 178.564 176.870 0.007 0.000 1.087 88 L CA 2.582 57.428 54.840 0.009 0.000 0.797 88 L CB -1.180 40.885 42.059 0.010 0.000 0.893 88 L HN 0.497 nan 8.230 nan 0.000 0.432 89 G N -1.067 107.738 108.800 0.008 0.000 3.002 89 G HA2 0.070 4.030 3.960 0.000 0.000 0.224 89 G HA3 0.070 4.030 3.960 0.000 0.000 0.224 89 G C -1.198 173.706 174.900 0.006 0.000 1.013 89 G CA -0.332 44.772 45.100 0.007 0.000 1.200 89 G HN 0.273 nan 8.290 nan 0.000 0.589 90 L N 0.046 121.274 121.223 0.008 0.000 2.466 90 L HA 0.619 4.959 4.340 0.000 0.000 0.258 90 L C -0.234 176.643 176.870 0.011 0.000 0.973 90 L CA -1.079 53.765 54.840 0.007 0.000 0.826 90 L CB 2.218 44.279 42.059 0.004 0.000 1.372 90 L HN 0.215 nan 8.230 nan 0.000 0.409 91 N N 1.703 120.411 118.700 0.013 0.000 2.527 91 N HA 0.512 5.252 4.740 0.000 0.000 0.236 91 N C -2.537 172.987 175.510 0.024 0.000 0.999 91 N CA -1.412 51.648 53.050 0.018 0.000 0.935 91 N CB 1.109 39.607 38.487 0.018 0.000 1.132 91 N HN 0.293 nan 8.380 nan 0.000 0.511 92 P HA 0.152 nan 4.420 nan 0.000 0.272 92 P C -1.084 176.240 177.300 0.039 0.000 1.254 92 P CA -0.305 62.813 63.100 0.030 0.000 0.795 92 P CB 0.612 32.327 31.700 0.025 0.000 1.022 93 S N -0.828 114.901 115.700 0.049 0.000 2.584 93 S HA 0.446 4.916 4.470 0.000 0.000 0.280 93 S C -1.362 173.266 174.600 0.046 0.000 1.162 93 S CA -1.024 57.207 58.200 0.051 0.000 0.951 93 S CB 0.045 63.294 63.200 0.082 0.000 1.108 93 S HN 0.303 nan 8.310 nan 0.000 0.464 94 N N 2.092 120.806 118.700 0.022 0.000 2.455 94 N HA 0.732 5.472 4.740 0.000 0.000 0.280 94 N C -0.836 174.668 175.510 -0.011 0.000 1.055 94 N CA -0.656 52.402 53.050 0.014 0.000 0.961 94 N CB 1.180 39.675 38.487 0.012 0.000 1.121 94 N HN 0.731 nan 8.380 nan 0.000 0.476 95 K N 1.468 121.860 120.400 -0.014 0.000 2.372 95 K HA 0.435 4.755 4.320 0.000 0.000 0.354 95 K C -0.054 176.523 176.600 -0.037 0.000 1.394 95 K CA 0.329 56.585 56.287 -0.052 0.000 1.138 95 K CB -0.059 32.360 32.500 -0.136 0.000 1.399 95 K HN 0.771 nan 8.250 nan 0.000 0.480 96 G N 3.295 112.080 108.800 -0.024 0.000 2.601 96 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 96 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 96 G C 0.510 175.409 174.900 -0.002 0.000 1.294 96 G CA 0.252 45.343 45.100 -0.014 0.000 0.912 96 G HN 0.720 nan 8.290 nan 0.000 0.574 97 D N 0.798 121.194 120.400 -0.007 0.000 2.263 97 D HA 0.185 4.825 4.640 0.000 0.000 0.208 97 D C 1.355 177.639 176.300 -0.027 0.000 0.971 97 D CA 1.938 55.926 54.000 -0.020 0.000 0.867 97 D CB -0.188 40.583 40.800 -0.048 0.000 0.929 97 D HN 0.974 nan 8.370 nan 0.000 0.492 98 A N -0.386 122.437 122.820 0.004 0.000 2.468 98 A HA 0.723 5.043 4.320 0.000 0.000 0.270 98 A C -0.612 177.026 177.584 0.089 0.000 1.217 98 A CA -0.624 51.432 52.037 0.032 0.000 0.908 98 A CB 1.125 20.159 19.000 0.058 0.000 1.423 98 A HN 0.163 nan 8.150 nan 0.000 0.459 99 L N -1.576 119.724 121.223 0.128 0.000 2.327 99 L HA 0.502 4.842 4.340 0.000 0.000 0.258 99 L C -1.568 175.496 176.870 0.324 0.000 1.024 99 L CA -0.447 54.498 54.840 0.174 0.000 0.825 99 L CB 1.923 44.026 42.059 0.074 0.000 1.386 99 L HN 0.755 nan 8.230 nan 0.000 0.417 100 Y N 1.797 122.085 120.300 -0.020 0.000 2.526 100 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 100 Y C -0.445 175.447 175.900 -0.014 0.000 0.995 100 Y CA -0.467 57.622 58.100 -0.018 0.000 1.304 100 Y CB 1.449 39.899 38.460 -0.016 0.000 1.096 100 Y HN 0.271 nan 8.280 nan 0.000 0.499 101 I N 3.249 123.827 120.570 0.014 0.000 2.404 101 I HA 0.220 4.390 4.170 0.000 0.000 0.293 101 I C -0.174 175.931 176.117 -0.021 0.000 0.992 101 I CA -0.785 60.520 61.300 0.008 0.000 1.149 101 I CB 1.320 39.318 38.000 -0.004 0.000 1.315 101 I HN 0.575 nan 8.210 nan 0.000 0.446 102 N N 5.719 124.419 118.700 -0.000 0.000 2.513 102 N HA 0.309 5.049 4.740 0.000 0.000 0.274 102 N C -1.145 174.356 175.510 -0.015 0.000 1.189 102 N CA -0.175 52.869 53.050 -0.009 0.000 0.975 102 N CB 1.228 39.719 38.487 0.006 0.000 1.157 102 N HN 0.340 nan 8.380 nan 0.000 0.465 103 I N 3.915 124.473 120.570 -0.020 0.000 2.355 103 I HA 0.291 4.461 4.170 0.000 0.000 0.288 103 I C -1.973 174.137 176.117 -0.012 0.000 0.999 103 I CA -2.313 58.976 61.300 -0.018 0.000 1.163 103 I CB 1.639 39.624 38.000 -0.026 0.000 1.316 103 I HN 0.355 nan 8.210 nan 0.000 0.454 104 P HA 0.161 nan 4.420 nan 0.000 0.274 104 P C -2.426 174.871 177.300 -0.006 0.000 1.291 104 P CA -1.156 61.941 63.100 -0.005 0.000 0.815 104 P CB -0.317 31.381 31.700 -0.002 0.000 0.897 105 P HA -0.111 nan 4.420 nan 0.000 0.263 105 P C 0.535 177.831 177.300 -0.006 0.000 1.162 105 P CA 0.415 63.511 63.100 -0.007 0.000 0.758 105 P CB 0.481 32.177 31.700 -0.006 0.000 0.773 106 L N 1.464 122.683 121.223 -0.006 0.000 2.678 106 L HA 0.159 4.499 4.340 0.000 0.000 0.276 106 L C 0.463 177.331 176.870 -0.003 0.000 1.142 106 L CA -0.698 54.139 54.840 -0.004 0.000 0.961 106 L CB -1.125 40.931 42.059 -0.005 0.000 1.291 106 L HN 0.303 nan 8.230 nan 0.000 0.476 107 T N -0.806 113.747 114.554 -0.002 0.000 2.937 107 T HA -0.032 4.318 4.350 0.000 0.000 0.316 107 T C 1.021 175.721 174.700 -0.001 0.000 1.079 107 T CA -0.326 61.773 62.100 -0.001 0.000 1.131 107 T CB 1.412 70.279 68.868 -0.001 0.000 1.000 107 T HN 0.707 nan 8.240 nan 0.000 0.549 108 E N 0.689 120.888 120.200 -0.001 0.000 2.118 108 E HA -0.224 4.126 4.350 0.000 0.000 0.195 108 E C 1.970 178.570 176.600 -0.000 0.000 0.992 108 E CA 1.282 57.681 56.400 -0.001 0.000 0.804 108 E CB -0.049 29.651 29.700 -0.001 0.000 0.741 108 E HN 0.890 nan 8.360 nan 0.000 0.458 109 E N 0.275 120.475 120.200 -0.000 0.000 2.153 109 E HA -0.193 4.157 4.350 0.000 0.000 0.194 109 E C 2.042 178.642 176.600 0.001 0.000 0.988 109 E CA 0.597 56.997 56.400 -0.000 0.000 0.811 109 E CB 0.151 29.851 29.700 -0.000 0.000 0.746 109 E HN 0.029 nan 8.360 nan 0.000 0.466 110 R N 0.406 120.906 120.500 0.001 0.000 2.075 110 R HA 0.020 4.361 4.340 0.000 0.000 0.226 110 R C 2.390 178.692 176.300 0.002 0.000 1.114 110 R CA 0.845 56.946 56.100 0.001 0.000 0.972 110 R CB -0.332 29.969 30.300 0.001 0.000 0.869 110 R HN 0.213 nan 8.270 nan 0.000 0.437 111 R N 0.458 120.959 120.500 0.002 0.000 2.096 111 R HA -0.072 4.268 4.340 0.000 0.000 0.235 111 R C 2.282 178.584 176.300 0.004 0.000 1.127 111 R CA 1.162 57.263 56.100 0.002 0.000 0.968 111 R CB -0.167 30.133 30.300 0.000 0.000 0.861 111 R HN 0.151 nan 8.270 nan 0.000 0.440 112 K N 0.899 121.300 120.400 0.003 0.000 1.965 112 K HA -0.167 4.153 4.320 0.000 0.000 0.218 112 K C 1.722 178.325 176.600 0.004 0.000 1.048 112 K CA 1.787 58.075 56.287 0.003 0.000 0.960 112 K CB -0.260 32.241 32.500 0.001 0.000 0.732 112 K HN 0.090 nan 8.250 nan 0.000 0.444 113 D N 0.842 121.244 120.400 0.003 0.000 2.254 113 D HA -0.202 4.438 4.640 0.000 0.000 0.201 113 D C 1.900 178.205 176.300 0.010 0.000 0.998 113 D CA 1.139 55.141 54.000 0.004 0.000 0.885 113 D CB -0.093 40.708 40.800 0.002 0.000 0.915 113 D HN 0.091 nan 8.370 nan 0.000 0.460 114 L N 0.155 121.385 121.223 0.012 0.000 2.023 114 L HA -0.150 4.190 4.340 0.000 0.000 0.205 114 L C 2.629 179.514 176.870 0.024 0.000 1.073 114 L CA 0.771 55.622 54.840 0.019 0.000 0.745 114 L CB -0.350 41.717 42.059 0.014 0.000 0.900 114 L HN -0.049 nan 8.230 nan 0.000 0.435 115 V N -0.606 119.319 119.914 0.017 0.000 2.295 115 V HA -0.284 3.836 4.120 0.000 0.000 0.246 115 V C 2.564 178.672 176.094 0.023 0.000 1.049 115 V CA 2.023 64.334 62.300 0.019 0.000 1.024 115 V CB -1.528 30.302 31.823 0.012 0.000 0.648 115 V HN 0.579 nan 8.190 nan 0.000 0.447 116 R N 2.286 122.795 120.500 0.016 0.000 2.127 116 R HA -0.095 4.245 4.340 0.000 0.000 0.238 116 R C 2.213 178.522 176.300 0.015 0.000 1.134 116 R CA 1.800 57.907 56.100 0.012 0.000 0.975 116 R CB -0.969 29.332 30.300 0.003 0.000 0.865 116 R HN 0.465 nan 8.270 nan 0.000 0.447 117 A N 1.494 124.328 122.820 0.024 0.000 1.877 117 A HA -0.056 4.264 4.320 0.000 0.000 0.216 117 A C 2.443 180.081 177.584 0.090 0.000 1.186 117 A CA 1.551 53.608 52.037 0.034 0.000 0.620 117 A CB -0.572 18.458 19.000 0.051 0.000 0.822 117 A HN 0.180 nan 8.150 nan 0.000 0.443 118 V N -0.094 119.879 119.914 0.098 0.000 2.343 118 V HA -0.288 3.832 4.120 0.000 0.000 0.247 118 V C 2.701 178.861 176.094 0.110 0.000 1.051 118 V CA 2.425 64.798 62.300 0.121 0.000 1.036 118 V CB -0.807 31.056 31.823 0.068 0.000 0.654 118 V HN 0.537 nan 8.190 nan 0.000 0.451 119 R N -0.214 120.325 120.500 0.066 0.000 2.096 119 R HA -0.191 4.149 4.340 0.000 0.000 0.235 119 R C 2.338 178.669 176.300 0.052 0.000 1.127 119 R CA 1.576 57.706 56.100 0.050 0.000 0.968 119 R CB -0.450 29.867 30.300 0.028 0.000 0.861 119 R HN 0.567 nan 8.270 nan 0.000 0.440 120 Q N -0.514 119.305 119.800 0.033 0.000 2.050 120 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 120 Q C 1.454 177.468 176.000 0.023 0.000 0.980 120 Q CA 1.631 57.429 55.803 -0.009 0.000 0.840 120 Q CB -0.296 28.395 28.738 -0.078 0.000 0.898 120 Q HN 0.350 nan 8.270 nan 0.000 0.424 121 Y N -0.053 120.253 120.300 0.010 0.000 2.224 121 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 121 Y C 2.232 178.142 175.900 0.016 0.000 1.146 121 Y CA 1.028 59.136 58.100 0.013 0.000 1.182 121 Y CB -0.779 37.690 38.460 0.015 0.000 0.983 121 Y HN 0.313 nan 8.280 nan 0.000 0.524 122 A N -0.204 122.728 122.820 0.186 0.000 1.877 122 A HA -0.241 4.079 4.320 0.000 0.000 0.216 122 A C 2.162 179.798 177.584 0.087 0.000 1.186 122 A CA 1.925 54.027 52.037 0.109 0.000 0.620 122 A CB -0.738 18.306 19.000 0.073 0.000 0.822 122 A HN 0.424 nan 8.150 nan 0.000 0.443 123 E N 0.388 120.631 120.200 0.070 0.000 2.051 123 E HA -0.207 4.143 4.350 0.000 0.000 0.192 123 E C 1.845 178.478 176.600 0.057 0.000 0.991 123 E CA 1.791 58.221 56.400 0.051 0.000 0.799 123 E CB -0.353 29.366 29.700 0.031 0.000 0.748 123 E HN 0.676 nan 8.360 nan 0.000 0.449 124 E N -0.368 119.872 120.200 0.067 0.000 2.097 124 E HA -0.215 4.135 4.350 0.000 0.000 0.196 124 E C 2.055 178.705 176.600 0.083 0.000 1.000 124 E CA 1.051 57.493 56.400 0.070 0.000 0.804 124 E CB -0.406 29.348 29.700 0.090 0.000 0.740 124 E HN 0.508 nan 8.360 nan 0.000 0.454 125 G N 1.351 110.212 108.800 0.102 0.000 2.421 125 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 125 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 125 G C 1.526 176.472 174.900 0.077 0.000 1.171 125 G CA 0.629 45.783 45.100 0.091 0.000 0.775 125 G HN 0.136 nan 8.290 nan 0.000 0.543 126 R N -0.035 120.506 120.500 0.068 0.000 2.096 126 R HA -0.081 4.259 4.340 0.000 0.000 0.240 126 R C 2.622 178.953 176.300 0.051 0.000 1.139 126 R CA 1.390 57.526 56.100 0.059 0.000 0.952 126 R CB -0.931 29.398 30.300 0.048 0.000 0.854 126 R HN 0.290 nan 8.270 nan 0.000 0.436 127 V N 1.455 121.396 119.914 0.045 0.000 2.282 127 V HA -0.306 3.814 4.120 0.000 0.000 0.249 127 V C 2.594 178.711 176.094 0.039 0.000 1.057 127 V CA 2.071 64.392 62.300 0.036 0.000 1.032 127 V CB -0.911 30.930 31.823 0.031 0.000 0.645 127 V HN 0.458 nan 8.190 nan 0.000 0.447 128 A N 0.175 123.024 122.820 0.048 0.000 1.865 128 A HA -0.226 4.094 4.320 0.000 0.000 0.217 128 A C 2.156 179.770 177.584 0.049 0.000 1.191 128 A CA 2.319 54.386 52.037 0.049 0.000 0.623 128 A CB -0.659 18.377 19.000 0.059 0.000 0.826 128 A HN 0.530 nan 8.150 nan 0.000 0.444 129 I N -0.679 119.927 120.570 0.060 0.000 2.163 129 I HA -0.323 3.847 4.170 0.000 0.000 0.243 129 I C 2.769 178.905 176.117 0.032 0.000 1.085 129 I CA 1.676 63.011 61.300 0.057 0.000 1.347 129 I CB -0.447 37.609 38.000 0.092 0.000 1.044 129 I HN 0.278 nan 8.210 nan 0.000 0.408 130 R N 0.520 121.039 120.500 0.033 0.000 2.073 130 R HA -0.184 4.156 4.340 0.000 0.000 0.234 130 R C 2.232 178.538 176.300 0.011 0.000 1.134 130 R CA 1.575 57.688 56.100 0.021 0.000 0.952 130 R CB -0.839 29.474 30.300 0.023 0.000 0.850 130 R HN 0.458 nan 8.270 nan 0.000 0.433 131 N N 1.571 120.280 118.700 0.016 0.000 2.094 131 N HA -0.174 4.566 4.740 0.000 0.000 0.191 131 N C 1.798 177.310 175.510 0.002 0.000 1.023 131 N CA 1.333 54.389 53.050 0.011 0.000 0.857 131 N CB -0.096 38.402 38.487 0.019 0.000 1.013 131 N HN 0.213 nan 8.380 nan 0.000 0.426 132 I N 0.768 121.340 120.570 0.004 0.000 2.264 132 I HA -0.254 3.916 4.170 0.000 0.000 0.248 132 I C 2.781 178.870 176.117 -0.047 0.000 1.111 132 I CA 0.824 62.112 61.300 -0.020 0.000 1.382 132 I CB -0.222 37.769 38.000 -0.014 0.000 1.060 132 I HN 0.199 nan 8.210 nan 0.000 0.418 133 R N 0.908 121.389 120.500 -0.031 0.000 2.073 133 R HA -0.211 4.129 4.340 0.000 0.000 0.234 133 R C 2.577 178.862 176.300 -0.025 0.000 1.134 133 R CA 1.482 57.564 56.100 -0.030 0.000 0.952 133 R CB -0.299 29.992 30.300 -0.014 0.000 0.850 133 R HN 0.231 nan 8.270 nan 0.000 0.433 134 R N 1.081 121.571 120.500 -0.016 0.000 2.112 134 R HA -0.211 4.129 4.340 0.000 0.000 0.242 134 R C 1.763 178.050 176.300 -0.022 0.000 1.137 134 R CA 2.337 58.429 56.100 -0.013 0.000 0.944 134 R CB -0.377 29.919 30.300 -0.007 0.000 0.857 134 R HN 0.422 nan 8.270 nan 0.000 0.435 135 E N -0.028 120.155 120.200 -0.029 0.000 2.058 135 E HA -0.197 4.153 4.350 0.000 0.000 0.194 135 E C 2.065 178.629 176.600 -0.059 0.000 0.997 135 E CA 1.353 57.727 56.400 -0.042 0.000 0.801 135 E CB -0.215 29.456 29.700 -0.048 0.000 0.746 135 E HN 0.519 nan 8.360 nan 0.000 0.450 136 A N 1.318 124.095 122.820 -0.073 0.000 1.851 136 A HA -0.219 4.101 4.320 0.000 0.000 0.216 136 A C 2.177 179.737 177.584 -0.040 0.000 1.195 136 A CA 1.328 53.322 52.037 -0.073 0.000 0.622 136 A CB -0.817 18.142 19.000 -0.068 0.000 0.831 136 A HN 0.133 nan 8.150 nan 0.000 0.444 137 L N 0.186 121.395 121.223 -0.023 0.000 1.990 137 L HA -0.246 4.094 4.340 0.000 0.000 0.213 137 L C 2.062 178.922 176.870 -0.017 0.000 1.072 137 L CA 2.513 57.347 54.840 -0.010 0.000 0.755 137 L CB -1.050 41.005 42.059 -0.006 0.000 0.889 137 L HN 0.422 nan 8.230 nan 0.000 0.432 138 D N -0.679 119.708 120.400 -0.021 0.000 2.116 138 D HA -0.216 4.424 4.640 0.000 0.000 0.193 138 D C 2.229 178.511 176.300 -0.029 0.000 0.998 138 D CA 1.321 55.307 54.000 -0.022 0.000 0.836 138 D CB -0.098 40.689 40.800 -0.022 0.000 0.951 138 D HN 0.268 nan 8.370 nan 0.000 0.449 139 K N -0.271 120.106 120.400 -0.039 0.000 2.074 139 K HA -0.179 4.141 4.320 0.000 0.000 0.209 139 K C 2.024 178.595 176.600 -0.049 0.000 1.048 139 K CA 0.723 56.981 56.287 -0.049 0.000 0.926 139 K CB -0.294 32.166 32.500 -0.067 0.000 0.713 139 K HN 0.112 nan 8.250 nan 0.000 0.444 140 L N 1.769 122.968 121.223 -0.040 0.000 2.083 140 L HA -0.175 4.165 4.340 0.000 0.000 0.209 140 L C 1.763 178.615 176.870 -0.030 0.000 1.083 140 L CA 1.809 56.628 54.840 -0.034 0.000 0.752 140 L CB -0.273 41.782 42.059 -0.006 0.000 0.899 140 L HN -0.034 nan 8.230 nan 0.000 0.433 141 K N -0.348 120.038 120.400 -0.024 0.000 2.020 141 K HA -0.181 4.139 4.320 0.000 0.000 0.212 141 K C 2.080 178.661 176.600 -0.032 0.000 1.050 141 K CA 1.829 58.103 56.287 -0.022 0.000 0.929 141 K CB -0.183 32.307 32.500 -0.018 0.000 0.714 141 K HN 0.175 nan 8.250 nan 0.000 0.443 142 K N 0.561 120.939 120.400 -0.037 0.000 2.063 142 K HA -0.163 4.157 4.320 0.000 0.000 0.208 142 K C 2.132 178.697 176.600 -0.059 0.000 1.048 142 K CA 1.137 57.397 56.287 -0.045 0.000 0.928 142 K CB -0.477 31.997 32.500 -0.043 0.000 0.713 142 K HN 0.050 nan 8.250 nan 0.000 0.442 143 L N 1.105 122.291 121.223 -0.061 0.000 1.961 143 L HA -0.109 4.231 4.340 0.000 0.000 0.210 143 L C 2.436 179.262 176.870 -0.074 0.000 1.072 143 L CA 2.000 56.796 54.840 -0.073 0.000 0.749 143 L CB -1.227 40.784 42.059 -0.080 0.000 0.889 143 L HN 0.190 nan 8.230 nan 0.000 0.432 144 A N -1.300 121.488 122.820 -0.054 0.000 2.042 144 A HA -0.306 4.014 4.320 0.000 0.000 0.222 144 A C 2.406 179.955 177.584 -0.059 0.000 1.167 144 A CA 2.123 54.136 52.037 -0.041 0.000 0.649 144 A CB -0.558 18.431 19.000 -0.019 0.000 0.809 144 A HN 0.435 nan 8.150 nan 0.000 0.457 145 K N -0.532 119.823 120.400 -0.074 0.000 1.991 145 K HA -0.162 4.158 4.320 0.000 0.000 0.207 145 K C 2.053 178.530 176.600 -0.205 0.000 1.045 145 K CA 1.585 57.813 56.287 -0.098 0.000 0.937 145 K CB -0.144 32.313 32.500 -0.072 0.000 0.720 145 K HN 0.800 nan 8.250 nan 0.000 0.438 146 E N 0.525 120.614 120.200 -0.185 0.000 2.338 146 E HA -0.140 4.210 4.350 0.000 0.000 0.197 146 E C 1.413 177.840 176.600 -0.288 0.000 1.007 146 E CA 0.908 57.167 56.400 -0.235 0.000 0.849 146 E CB -0.148 29.471 29.700 -0.135 0.000 0.774 146 E HN 0.261 nan 8.360 nan 0.000 0.506 147 L N -0.038 121.063 121.223 -0.203 0.000 2.607 147 L HA 0.203 4.543 4.340 0.000 0.000 0.228 147 L C 0.119 176.971 176.870 -0.030 0.000 1.123 147 L CA -0.246 54.528 54.840 -0.111 0.000 0.890 147 L CB -0.510 41.514 42.059 -0.058 0.000 1.103 147 L HN 0.183 nan 8.230 nan 0.000 0.468 148 H N -0.859 118.205 119.070 -0.011 0.000 2.921 148 H HA -0.158 4.398 4.556 0.000 0.000 0.281 148 H C 0.697 176.022 175.328 -0.006 0.000 1.165 148 H CA 0.427 56.471 56.048 -0.008 0.000 1.151 148 H CB -1.714 28.044 29.762 -0.007 0.000 1.311 148 H HN 0.273 nan 8.280 nan 0.000 0.361 149 L N 0.992 122.254 121.223 0.066 0.000 2.517 149 L HA -0.053 4.287 4.340 0.000 0.000 0.294 149 L C 1.349 178.248 176.870 0.048 0.000 1.264 149 L CA 1.185 56.051 54.840 0.045 0.000 0.839 149 L CB 0.244 42.313 42.059 0.018 0.000 1.098 149 L HN 0.354 nan 8.230 nan 0.000 0.525 150 S N -0.119 115.603 115.700 0.037 0.000 2.617 150 S HA 0.172 4.642 4.470 0.000 0.000 0.283 150 S C 0.714 175.329 174.600 0.024 0.000 1.189 150 S CA -0.794 57.424 58.200 0.030 0.000 1.036 150 S CB 1.799 65.013 63.200 0.025 0.000 1.014 150 S HN 0.698 nan 8.310 nan 0.000 0.522 151 E N 1.226 121.439 120.200 0.021 0.000 2.113 151 E HA -0.277 4.073 4.350 0.000 0.000 0.210 151 E C 1.069 177.679 176.600 0.017 0.000 1.040 151 E CA 2.361 58.771 56.400 0.017 0.000 0.847 151 E CB -0.119 29.590 29.700 0.014 0.000 0.755 151 E HN 0.756 nan 8.360 nan 0.000 0.459 152 D N -0.068 120.342 120.400 0.017 0.000 2.092 152 D HA -0.170 4.470 4.640 0.000 0.000 0.193 152 D C 1.855 178.168 176.300 0.022 0.000 0.994 152 D CA 1.148 55.158 54.000 0.017 0.000 0.828 152 D CB -0.282 40.528 40.800 0.015 0.000 0.963 152 D HN 0.341 nan 8.370 nan 0.000 0.450 153 E N 0.183 120.398 120.200 0.026 0.000 2.033 153 E HA -0.193 4.157 4.350 0.000 0.000 0.199 153 E C 2.273 178.895 176.600 0.037 0.000 1.011 153 E CA 1.905 58.325 56.400 0.033 0.000 0.815 153 E CB -0.321 29.398 29.700 0.031 0.000 0.755 153 E HN 0.364 nan 8.360 nan 0.000 0.451 154 T N 0.152 114.723 114.554 0.030 0.000 2.803 154 T HA -0.178 4.172 4.350 0.000 0.000 0.269 154 T C 1.797 176.516 174.700 0.032 0.000 1.052 154 T CA 1.089 63.206 62.100 0.028 0.000 1.136 154 T CB -0.029 68.850 68.868 0.017 0.000 0.864 154 T HN -0.113 nan 8.240 nan 0.000 0.467 155 K N 1.137 121.552 120.400 0.026 0.000 2.002 155 K HA 0.025 4.345 4.320 0.000 0.000 0.209 155 K C 2.584 179.199 176.600 0.025 0.000 1.048 155 K CA 1.712 58.012 56.287 0.021 0.000 0.930 155 K CB -0.671 31.838 32.500 0.016 0.000 0.714 155 K HN 0.399 nan 8.250 nan 0.000 0.438 156 R N 1.526 122.043 120.500 0.028 0.000 2.117 156 R HA -0.099 4.241 4.340 0.000 0.000 0.243 156 R C 1.945 178.270 176.300 0.042 0.000 1.143 156 R CA 1.938 58.054 56.100 0.027 0.000 0.968 156 R CB -0.899 29.420 30.300 0.031 0.000 0.863 156 R HN 0.172 nan 8.270 nan 0.000 0.444 157 A N 1.022 123.891 122.820 0.082 0.000 1.859 157 A HA -0.232 4.089 4.320 0.000 0.000 0.217 157 A C 2.054 179.702 177.584 0.106 0.000 1.198 157 A CA 1.943 54.073 52.037 0.155 0.000 0.629 157 A CB -0.776 18.305 19.000 0.135 0.000 0.830 157 A HN 0.608 nan 8.150 nan 0.000 0.446 158 E N -0.302 119.934 120.200 0.061 0.000 2.114 158 E HA -0.227 4.123 4.350 0.000 0.000 0.199 158 E C 2.309 178.915 176.600 0.011 0.000 1.008 158 E CA 1.116 57.537 56.400 0.035 0.000 0.810 158 E CB -0.393 29.319 29.700 0.021 0.000 0.739 158 E HN 0.639 nan 8.360 nan 0.000 0.456 159 A N 1.532 124.353 122.820 0.001 0.000 1.883 159 A HA -0.285 4.035 4.320 0.000 0.000 0.217 159 A C 2.126 179.675 177.584 -0.057 0.000 1.186 159 A CA 1.929 53.953 52.037 -0.021 0.000 0.624 159 A CB -0.521 18.468 19.000 -0.018 0.000 0.822 159 A HN 0.218 nan 8.150 nan 0.000 0.444 160 E N 0.259 120.399 120.200 -0.100 0.000 2.038 160 E HA -0.187 4.163 4.350 0.000 0.000 0.195 160 E C 1.770 178.248 176.600 -0.202 0.000 1.000 160 E CA 1.620 57.874 56.400 -0.243 0.000 0.803 160 E CB -0.351 29.023 29.700 -0.545 0.000 0.750 160 E HN 0.443 nan 8.360 nan 0.000 0.448 161 I N 0.887 121.398 120.570 -0.100 0.000 2.185 161 I HA -0.282 3.888 4.170 0.000 0.000 0.246 161 I C 2.433 178.526 176.117 -0.040 0.000 1.088 161 I CA 1.601 62.883 61.300 -0.030 0.000 1.347 161 I CB -1.452 36.569 38.000 0.034 0.000 1.041 161 I HN 0.340 nan 8.210 nan 0.000 0.415 162 Q N 1.636 121.417 119.800 -0.032 0.000 2.020 162 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 162 Q C 2.283 178.271 176.000 -0.019 0.000 0.982 162 Q CA 2.062 57.853 55.803 -0.019 0.000 0.838 162 Q CB -0.454 28.276 28.738 -0.013 0.000 0.899 162 Q HN 0.402 nan 8.270 nan 0.000 0.423 163 K N -0.125 120.253 120.400 -0.036 0.000 2.074 163 K HA -0.189 4.131 4.320 0.000 0.000 0.209 163 K C 2.040 178.636 176.600 -0.006 0.000 1.048 163 K CA 1.788 58.058 56.287 -0.028 0.000 0.926 163 K CB -0.368 32.100 32.500 -0.054 0.000 0.713 163 K HN 0.386 nan 8.250 nan 0.000 0.444 164 I N 0.846 121.396 120.570 -0.033 0.000 2.226 164 I HA -0.259 3.911 4.170 0.000 0.000 0.245 164 I C 2.202 178.346 176.117 0.046 0.000 1.100 164 I CA 1.512 62.810 61.300 -0.003 0.000 1.374 164 I CB -0.517 37.439 38.000 -0.074 0.000 1.057 164 I HN 0.268 nan 8.210 nan 0.000 0.413 165 T N 0.165 114.726 114.554 0.012 0.000 2.652 165 T HA -0.193 4.157 4.350 0.000 0.000 0.267 165 T C 1.549 176.304 174.700 0.092 0.000 1.039 165 T CA 1.653 63.774 62.100 0.036 0.000 1.153 165 T CB -0.361 68.515 68.868 0.012 0.000 0.863 165 T HN 0.300 nan 8.240 nan 0.000 0.428 166 D N 0.765 121.203 120.400 0.063 0.000 2.123 166 D HA -0.119 4.521 4.640 0.000 0.000 0.196 166 D C 2.146 178.497 176.300 0.084 0.000 0.992 166 D CA 1.046 55.083 54.000 0.061 0.000 0.833 166 D CB -0.388 40.432 40.800 0.033 0.000 0.954 166 D HN 0.594 nan 8.370 nan 0.000 0.455 167 E N -0.326 119.940 120.200 0.110 0.000 2.058 167 E HA -0.203 4.147 4.350 0.000 0.000 0.194 167 E C 1.958 178.632 176.600 0.123 0.000 0.997 167 E CA 0.876 57.343 56.400 0.111 0.000 0.801 167 E CB -0.192 29.597 29.700 0.147 0.000 0.746 167 E HN 0.161 nan 8.360 nan 0.000 0.450 168 F N 0.778 120.730 119.950 0.003 0.000 2.206 168 F HA -0.119 4.408 4.527 0.000 0.000 0.298 168 F C 2.322 178.128 175.800 0.010 0.000 1.090 168 F CA 0.557 58.562 58.000 0.009 0.000 1.323 168 F CB -0.187 38.823 39.000 0.016 0.000 1.028 168 F HN 0.123 nan 8.300 nan 0.000 0.492 169 I N 0.087 120.762 120.570 0.176 0.000 2.127 169 I HA -0.331 3.839 4.170 0.000 0.000 0.241 169 I C 2.673 178.817 176.117 0.046 0.000 1.075 169 I CA 1.705 63.063 61.300 0.097 0.000 1.334 169 I CB -1.629 36.415 38.000 0.074 0.000 1.040 169 I HN 0.082 nan 8.210 nan 0.000 0.405 170 A N 0.507 123.345 122.820 0.030 0.000 1.917 170 A HA -0.271 4.049 4.320 0.000 0.000 0.219 170 A C 2.402 179.969 177.584 -0.027 0.000 1.182 170 A CA 1.967 54.005 52.037 0.001 0.000 0.633 170 A CB -0.592 18.406 19.000 -0.003 0.000 0.819 170 A HN 0.304 nan 8.150 nan 0.000 0.448 171 K N 0.192 120.553 120.400 -0.065 0.000 1.991 171 K HA -0.157 4.163 4.320 0.000 0.000 0.212 171 K C 2.209 178.763 176.600 -0.076 0.000 1.049 171 K CA 1.810 58.023 56.287 -0.123 0.000 0.932 171 K CB -0.847 31.482 32.500 -0.286 0.000 0.717 171 K HN 0.359 nan 8.250 nan 0.000 0.441 172 A N 1.997 124.792 122.820 -0.041 0.000 1.884 172 A HA -0.248 4.072 4.320 0.000 0.000 0.219 172 A C 1.910 179.491 177.584 -0.004 0.000 1.197 172 A CA 2.429 54.463 52.037 -0.006 0.000 0.637 172 A CB -0.860 18.162 19.000 0.036 0.000 0.827 172 A HN 0.490 nan 8.150 nan 0.000 0.450 173 D N -0.858 119.542 120.400 0.001 0.000 2.116 173 D HA -0.207 4.433 4.640 0.000 0.000 0.193 173 D C 2.046 178.340 176.300 -0.008 0.000 0.998 173 D CA 1.513 55.515 54.000 0.002 0.000 0.836 173 D CB -0.487 40.315 40.800 0.004 0.000 0.951 173 D HN 0.584 nan 8.370 nan 0.000 0.449 174 Q N 0.219 120.006 119.800 -0.021 0.000 2.062 174 Q HA -0.206 4.134 4.340 0.000 0.000 0.209 174 Q C 2.290 178.275 176.000 -0.025 0.000 0.996 174 Q CA 1.233 57.020 55.803 -0.027 0.000 0.859 174 Q CB -0.325 28.388 28.738 -0.042 0.000 0.920 174 Q HN 0.226 nan 8.270 nan 0.000 0.415 175 L N 0.606 121.812 121.223 -0.029 0.000 2.042 175 L HA -0.174 4.166 4.340 0.000 0.000 0.210 175 L C 2.629 179.489 176.870 -0.015 0.000 1.076 175 L CA 2.017 56.841 54.840 -0.026 0.000 0.749 175 L CB -1.277 40.764 42.059 -0.030 0.000 0.893 175 L HN 0.241 nan 8.230 nan 0.000 0.432 176 A N -1.034 121.783 122.820 -0.005 0.000 1.892 176 A HA -0.255 4.065 4.320 0.000 0.000 0.218 176 A C 2.378 179.964 177.584 0.003 0.000 1.188 176 A CA 1.872 53.913 52.037 0.007 0.000 0.631 176 A CB -0.553 18.457 19.000 0.017 0.000 0.822 176 A HN 0.418 nan 8.150 nan 0.000 0.447 177 E N 0.132 120.331 120.200 -0.002 0.000 2.077 177 E HA -0.182 4.168 4.350 0.000 0.000 0.193 177 E C 2.044 178.639 176.600 -0.007 0.000 0.989 177 E CA 1.341 57.739 56.400 -0.004 0.000 0.800 177 E CB -0.215 29.482 29.700 -0.006 0.000 0.746 177 E HN 0.652 nan 8.360 nan 0.000 0.452 178 K N 0.467 120.860 120.400 -0.012 0.000 2.009 178 K HA -0.203 4.117 4.320 0.000 0.000 0.210 178 K C 2.248 178.839 176.600 -0.014 0.000 1.049 178 K CA 1.533 57.811 56.287 -0.015 0.000 0.929 178 K CB -0.225 32.262 32.500 -0.021 0.000 0.714 178 K HN -0.132 nan 8.250 nan 0.000 0.440 179 K N 1.800 122.192 120.400 -0.014 0.000 2.103 179 K HA -0.204 4.116 4.320 0.000 0.000 0.207 179 K C 1.851 178.448 176.600 -0.004 0.000 1.048 179 K CA 1.666 57.947 56.287 -0.012 0.000 0.930 179 K CB -0.235 32.259 32.500 -0.010 0.000 0.716 179 K HN 0.097 nan 8.250 nan 0.000 0.444 180 E N 0.340 120.539 120.200 -0.001 0.000 2.049 180 E HA -0.262 4.088 4.350 0.000 0.000 0.198 180 E C 1.975 178.574 176.600 -0.002 0.000 1.007 180 E CA 2.175 58.576 56.400 0.002 0.000 0.809 180 E CB -0.068 29.634 29.700 0.003 0.000 0.749 180 E HN 0.485 nan 8.360 nan 0.000 0.450 181 Q N 0.083 119.880 119.800 -0.005 0.000 2.020 181 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 181 Q C 2.264 178.259 176.000 -0.008 0.000 0.982 181 Q CA 1.595 57.394 55.803 -0.006 0.000 0.838 181 Q CB -0.230 28.503 28.738 -0.008 0.000 0.899 181 Q HN 0.340 nan 8.270 nan 0.000 0.423 182 E N 0.612 120.805 120.200 -0.010 0.000 2.136 182 E HA -0.240 4.110 4.350 0.000 0.000 0.202 182 E C 1.954 178.548 176.600 -0.010 0.000 1.019 182 E CA 1.305 57.697 56.400 -0.013 0.000 0.819 182 E CB -0.231 29.459 29.700 -0.016 0.000 0.739 182 E HN 0.416 nan 8.360 nan 0.000 0.458 183 I N 0.566 121.132 120.570 -0.007 0.000 2.353 183 I HA -0.198 3.973 4.170 0.000 0.000 0.248 183 I C 1.758 177.872 176.117 -0.004 0.000 1.119 183 I CA 0.694 61.992 61.300 -0.004 0.000 1.417 183 I CB -0.059 37.942 38.000 0.002 0.000 1.078 183 I HN 0.071 nan 8.210 nan 0.000 0.421 184 L N 1.107 122.328 121.223 -0.004 0.000 2.713 184 L HA 0.146 4.486 4.340 0.000 0.000 0.245 184 L C 0.878 177.745 176.870 -0.006 0.000 1.169 184 L CA -0.337 54.501 54.840 -0.004 0.000 0.962 184 L CB -1.048 41.009 42.059 -0.003 0.000 1.161 184 L HN 0.170 nan 8.230 nan 0.000 0.427 185 G N 0.000 108.795 108.800 -0.008 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925