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 3qdn_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSVQNIVNI NESNLQQTLE QSXTTPVLFY FWSERSQHCL QLTPVLESLA DATA SEQUENCE AQYHGQFILA KLDCDAEQXI AAQFGLRAIP TVYLFQNGQP VDGFQGPQPE DATA SEQUENCE EAIRALLDKV LPREEELKAQ QAXQLXQEGN YIDALPLLKD AWQLSSQNSE DATA SEQUENCE IGLLLAEAQI ALNRSEEAEA VLKTIPLQDQ DTRYQGLVAQ IELLKQAADT DATA SEQUENCE PEIQQLQQQV ADNPQDAALA TQLALQLHQV GRNEEALELL FSHLRKDLTA DATA SEQUENCE AEGQTRKTFQ EILAALGTGD ALASKYRRQL YALLY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.576 177.584 -0.014 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 V N 2.277 122.160 119.914 -0.052 0.000 2.326 3 V HA 0.597 4.717 4.120 -0.001 0.000 0.281 3 V C 0.354 176.412 176.094 -0.060 0.000 1.015 3 V CA 0.077 62.349 62.300 -0.046 0.000 0.823 3 V CB 0.456 32.257 31.823 -0.037 0.000 1.009 3 V HN 1.081 nan 8.190 nan 0.000 0.436 4 Q N 4.352 124.118 119.800 -0.058 0.000 2.494 4 Q HA -0.238 4.102 4.340 -0.001 0.000 0.272 4 Q C 0.538 176.465 176.000 -0.122 0.000 1.145 4 Q CA 1.084 56.846 55.803 -0.070 0.000 0.943 4 Q CB -1.375 27.328 28.738 -0.058 0.000 1.338 4 Q HN 1.011 nan 8.270 nan 0.000 0.492 5 N N -2.031 116.593 118.700 -0.127 0.000 2.815 5 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 5 N C -0.752 174.634 175.510 -0.206 0.000 1.114 5 N CA 1.496 54.435 53.050 -0.185 0.000 0.717 5 N CB -1.723 36.606 38.487 -0.264 0.000 1.074 5 N HN 0.557 nan 8.380 nan 0.000 0.555 6 I N 0.172 120.657 120.570 -0.142 0.000 2.465 6 I HA 0.553 4.723 4.170 -0.001 0.000 0.291 6 I C 0.188 176.249 176.117 -0.093 0.000 1.014 6 I CA -1.188 60.039 61.300 -0.122 0.000 1.093 6 I CB 2.319 40.257 38.000 -0.103 0.000 1.267 6 I HN -0.032 nan 8.210 nan 0.000 0.431 7 V N 3.935 123.794 119.914 -0.091 0.000 2.789 7 V HA 0.572 4.691 4.120 -0.001 0.000 0.311 7 V C -1.036 175.034 176.094 -0.039 0.000 1.073 7 V CA -0.562 61.702 62.300 -0.060 0.000 0.921 7 V CB 2.196 33.984 31.823 -0.058 0.000 1.009 7 V HN 0.765 nan 8.190 nan 0.000 0.426 8 N N 5.730 124.429 118.700 -0.001 0.000 2.434 8 N HA 0.527 5.267 4.740 -0.001 0.000 0.272 8 N C -0.531 175.008 175.510 0.047 0.000 1.040 8 N CA -0.547 52.531 53.050 0.046 0.000 0.956 8 N CB 1.115 39.649 38.487 0.078 0.000 1.108 8 N HN 0.632 nan 8.380 nan 0.000 0.481 9 I N 2.609 123.216 120.570 0.061 0.000 2.441 9 I HA 0.190 4.359 4.170 -0.001 0.000 0.287 9 I C 0.251 176.412 176.117 0.074 0.000 1.049 9 I CA -0.219 61.125 61.300 0.073 0.000 1.381 9 I CB 0.040 38.106 38.000 0.109 0.000 1.409 9 I HN 0.729 nan 8.210 nan 0.000 0.523 10 N N 3.143 121.885 118.700 0.070 0.000 3.157 10 N HA 0.201 4.940 4.740 -0.001 0.000 0.291 10 N C 0.299 175.848 175.510 0.066 0.000 1.515 10 N CA -0.832 52.254 53.050 0.061 0.000 0.807 10 N CB 0.650 39.163 38.487 0.044 0.000 1.672 10 N HN 0.448 nan 8.380 nan 0.000 0.592 11 E N -0.438 119.794 120.200 0.053 0.000 2.204 11 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 11 E C 1.162 177.788 176.600 0.044 0.000 0.990 11 E CA 1.546 57.975 56.400 0.049 0.000 0.821 11 E CB -0.086 29.635 29.700 0.035 0.000 0.750 11 E HN 0.566 nan 8.360 nan 0.000 0.477 12 S N 0.659 116.382 115.700 0.039 0.000 2.423 12 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 12 S C 1.261 175.884 174.600 0.038 0.000 1.014 12 S CA 1.369 59.588 58.200 0.033 0.000 0.965 12 S CB -0.279 62.937 63.200 0.027 0.000 0.785 12 S HN 0.553 nan 8.310 nan 0.000 0.495 13 N N -0.150 118.579 118.700 0.049 0.000 2.143 13 N HA 0.172 4.912 4.740 -0.001 0.000 0.229 13 N C 0.956 176.514 175.510 0.079 0.000 1.294 13 N CA 0.016 53.098 53.050 0.052 0.000 0.883 13 N CB -0.423 38.087 38.487 0.038 0.000 1.148 13 N HN 0.296 nan 8.380 nan 0.000 0.511 14 L N 0.991 122.273 121.223 0.099 0.000 1.994 14 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 14 L C 1.858 178.811 176.870 0.138 0.000 1.071 14 L CA 2.155 57.084 54.840 0.149 0.000 0.745 14 L CB -0.842 41.302 42.059 0.142 0.000 0.892 14 L HN 0.062 nan 8.230 nan 0.000 0.431 15 Q N -0.436 119.420 119.800 0.093 0.000 2.077 15 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 15 Q C 2.220 178.271 176.000 0.084 0.000 0.989 15 Q CA 2.279 58.129 55.803 0.079 0.000 0.853 15 Q CB -0.528 28.242 28.738 0.053 0.000 0.907 15 Q HN 0.589 nan 8.270 nan 0.000 0.418 16 Q N -0.446 119.396 119.800 0.071 0.000 2.061 16 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 16 Q C 2.186 178.228 176.000 0.072 0.000 0.984 16 Q CA 2.015 57.854 55.803 0.059 0.000 0.846 16 Q CB -0.531 28.232 28.738 0.042 0.000 0.902 16 Q HN 0.395 nan 8.270 nan 0.000 0.421 17 T N 0.944 115.547 114.554 0.083 0.000 2.746 17 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 17 T C 1.788 176.576 174.700 0.147 0.000 1.039 17 T CA 0.942 63.086 62.100 0.073 0.000 1.142 17 T CB -0.291 68.607 68.868 0.049 0.000 0.866 17 T HN 0.136 nan 8.240 nan 0.000 0.444 18 L N 0.569 121.930 121.223 0.230 0.000 2.079 18 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 18 L C 2.745 179.737 176.870 0.203 0.000 1.081 18 L CA 1.508 56.512 54.840 0.273 0.000 0.752 18 L CB -0.508 41.687 42.059 0.226 0.000 0.896 18 L HN 0.328 nan 8.230 nan 0.000 0.433 19 E N -0.672 119.611 120.200 0.138 0.000 2.072 19 E HA -0.215 4.134 4.350 -0.001 0.000 0.190 19 E C 2.289 178.946 176.600 0.095 0.000 0.982 19 E CA 0.672 57.135 56.400 0.105 0.000 0.803 19 E CB 0.014 29.760 29.700 0.077 0.000 0.755 19 E HN 0.432 nan 8.360 nan 0.000 0.453 20 Q N 0.714 120.564 119.800 0.083 0.000 2.133 20 Q HA -0.160 4.180 4.340 -0.001 0.000 0.208 20 Q C 1.563 177.616 176.000 0.088 0.000 0.991 20 Q CA 1.096 56.939 55.803 0.066 0.000 0.867 20 Q CB -0.348 28.413 28.738 0.039 0.000 0.911 20 Q HN 0.139 nan 8.270 nan 0.000 0.417 24 T N 4.292 118.891 114.554 0.076 0.000 2.812 24 T HA 0.705 5.055 4.350 -0.001 0.000 0.282 24 T C -3.088 171.676 174.700 0.106 0.000 0.990 24 T CA -1.197 60.952 62.100 0.082 0.000 0.960 24 T CB 1.924 70.826 68.868 0.058 0.000 0.948 24 T HN 0.134 nan 8.240 nan 0.000 0.438 25 P HA 0.262 nan 4.420 nan 0.000 0.269 25 P C -1.011 176.383 177.300 0.156 0.000 1.209 25 P CA -0.393 62.797 63.100 0.151 0.000 0.776 25 P CB 0.508 32.289 31.700 0.135 0.000 0.876 26 V N 4.311 124.319 119.914 0.156 0.000 2.444 26 V HA 0.216 4.335 4.120 -0.001 0.000 0.294 26 V C -0.071 176.042 176.094 0.032 0.000 1.022 26 V CA -0.635 61.678 62.300 0.021 0.000 0.850 26 V CB 1.596 33.314 31.823 -0.176 0.000 0.992 26 V HN 0.350 nan 8.190 nan 0.000 0.426 27 L N 6.246 127.473 121.223 0.007 0.000 2.302 27 L HA 0.510 4.849 4.340 -0.001 0.000 0.285 27 L C -0.502 176.280 176.870 -0.146 0.000 1.090 27 L CA 0.271 55.094 54.840 -0.028 0.000 0.866 27 L CB -0.158 41.853 42.059 -0.080 0.000 1.244 27 L HN 0.432 nan 8.230 nan 0.000 0.435 28 F N 4.814 124.710 119.950 -0.090 0.000 2.467 28 F HA 0.181 4.707 4.527 -0.001 0.000 0.362 28 F C -0.175 175.407 175.800 -0.364 0.000 1.090 28 F CA 0.285 58.060 58.000 -0.374 0.000 1.202 28 F CB 0.428 39.039 39.000 -0.650 0.000 1.113 28 F HN 0.373 nan 8.300 nan 0.000 0.541 29 Y N 5.560 125.612 120.300 -0.413 0.000 2.363 29 Y HA 0.452 5.001 4.550 -0.001 0.000 0.325 29 Y C -1.588 174.171 175.900 -0.235 0.000 0.984 29 Y CA -2.501 55.446 58.100 -0.254 0.000 1.248 29 Y CB 0.101 38.492 38.460 -0.115 0.000 1.116 29 Y HN 0.387 nan 8.280 nan 0.000 0.470 30 F N 7.282 127.253 119.950 0.035 0.000 2.413 30 F HA 0.310 4.837 4.527 -0.001 0.000 0.359 30 F C -0.014 175.677 175.800 -0.181 0.000 1.122 30 F CA -0.466 57.475 58.000 -0.099 0.000 1.160 30 F CB 0.214 39.169 39.000 -0.075 0.000 1.146 30 F HN 0.527 nan 8.300 nan 0.000 0.514 31 W N 1.843 122.913 121.300 -0.383 0.000 3.032 31 W HA 0.766 5.426 4.660 -0.001 0.000 0.341 31 W C -1.692 174.715 176.519 -0.186 0.000 1.202 31 W CA -1.571 55.504 57.345 -0.450 0.000 1.132 31 W CB 1.532 30.406 29.460 -0.977 0.000 1.465 31 W HN 0.374 nan 8.180 nan 0.000 0.576 32 S N 0.097 115.734 115.700 -0.105 0.000 2.572 32 S HA 0.189 4.659 4.470 -0.001 0.000 0.274 32 S C 0.386 175.005 174.600 0.032 0.000 1.150 32 S CA -0.336 57.681 58.200 -0.305 0.000 0.944 32 S CB 1.724 64.831 63.200 -0.156 0.000 1.071 32 S HN 0.519 nan 8.310 nan 0.000 0.479 33 E N 2.441 122.611 120.200 -0.049 0.000 2.233 33 E HA -0.200 4.149 4.350 -0.001 0.000 0.199 33 E C 1.471 178.130 176.600 0.098 0.000 1.004 33 E CA 1.315 57.820 56.400 0.175 0.000 0.819 33 E CB -0.012 29.750 29.700 0.103 0.000 0.738 33 E HN 0.562 nan 8.360 nan 0.000 0.478 34 R N 0.217 120.731 120.500 0.023 0.000 2.299 34 R HA 0.085 4.424 4.340 -0.001 0.000 0.197 34 R C 0.902 177.212 176.300 0.018 0.000 0.971 34 R CA 0.063 56.171 56.100 0.012 0.000 1.030 34 R CB 0.281 30.569 30.300 -0.020 0.000 0.932 34 R HN -0.129 nan 8.270 nan 0.000 0.477 35 S N 0.887 116.616 115.700 0.048 0.000 2.430 35 S HA 0.083 4.552 4.470 -0.001 0.000 0.289 35 S C 0.949 175.587 174.600 0.064 0.000 1.143 35 S CA -0.589 57.634 58.200 0.038 0.000 1.067 35 S CB 1.307 64.563 63.200 0.093 0.000 0.964 35 S HN 0.193 nan 8.310 nan 0.000 0.485 36 Q N 3.101 122.892 119.800 -0.016 0.000 2.124 36 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 36 Q C 1.231 177.309 176.000 0.130 0.000 0.977 36 Q CA 1.895 57.714 55.803 0.026 0.000 0.850 36 Q CB -0.186 28.536 28.738 -0.026 0.000 0.901 36 Q HN 0.887 nan 8.270 nan 0.000 0.429 37 H N -1.117 118.019 119.070 0.110 0.000 2.387 37 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 37 H C 2.278 177.714 175.328 0.179 0.000 1.090 37 H CA 0.884 57.009 56.048 0.129 0.000 1.332 37 H CB 0.063 29.907 29.762 0.137 0.000 1.386 37 H HN 0.281 nan 8.280 nan 0.000 0.516 38 C N 0.554 120.060 119.300 0.343 0.000 2.422 38 C HA -0.109 4.350 4.460 -0.001 0.000 0.279 38 C C 2.671 177.834 174.990 0.288 0.000 1.305 38 C CA 0.304 59.555 59.018 0.388 0.000 1.757 38 C CB -0.898 27.094 27.740 0.421 0.000 1.962 38 C HN 0.484 nan 8.230 nan 0.000 0.499 39 L N 1.138 122.488 121.223 0.211 0.000 2.131 39 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 39 L C 2.472 179.409 176.870 0.112 0.000 1.092 39 L CA 1.836 56.762 54.840 0.142 0.000 0.759 39 L CB -0.731 41.396 42.059 0.113 0.000 0.903 39 L HN 0.434 nan 8.230 nan 0.000 0.435 40 Q N -1.196 118.681 119.800 0.127 0.000 2.062 40 Q HA -0.129 4.211 4.340 -0.001 0.000 0.196 40 Q C 2.337 178.371 176.000 0.056 0.000 0.967 40 Q CA 1.379 57.231 55.803 0.083 0.000 0.832 40 Q CB -0.242 28.546 28.738 0.083 0.000 0.899 40 Q HN 0.470 nan 8.270 nan 0.000 0.442 41 L N 0.392 121.668 121.223 0.089 0.000 2.056 41 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 41 L C 2.315 179.129 176.870 -0.093 0.000 1.078 41 L CA 1.161 56.005 54.840 0.006 0.000 0.749 41 L CB -0.430 41.662 42.059 0.055 0.000 0.901 41 L HN 0.327 nan 8.230 nan 0.000 0.433 42 T N 0.245 114.808 114.554 0.014 0.000 2.607 42 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 42 T C -0.543 174.107 174.700 -0.083 0.000 1.049 42 T CA 1.806 63.891 62.100 -0.025 0.000 1.162 42 T CB -1.221 67.663 68.868 0.027 0.000 0.863 42 T HN 0.234 nan 8.240 nan 0.000 0.424 43 P HA -0.023 nan 4.420 nan 0.000 0.215 43 P C 1.699 178.971 177.300 -0.047 0.000 1.153 43 P CA 0.625 63.700 63.100 -0.042 0.000 0.853 43 P CB -0.268 31.421 31.700 -0.019 0.000 0.788 44 V N -0.638 119.244 119.914 -0.053 0.000 2.343 44 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 44 V C 2.479 178.535 176.094 -0.064 0.000 1.051 44 V CA 1.632 63.902 62.300 -0.050 0.000 1.036 44 V CB -1.136 30.656 31.823 -0.053 0.000 0.654 44 V HN 0.063 nan 8.190 nan 0.000 0.451 45 L N -0.584 120.564 121.223 -0.126 0.000 2.109 45 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 45 L C 2.527 179.370 176.870 -0.045 0.000 1.086 45 L CA 1.348 56.110 54.840 -0.129 0.000 0.760 45 L CB -0.534 41.334 42.059 -0.318 0.000 0.910 45 L HN 0.381 nan 8.230 nan 0.000 0.437 46 E N -0.272 119.886 120.200 -0.070 0.000 2.150 46 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 46 E C 2.283 178.865 176.600 -0.029 0.000 0.985 46 E CA 1.499 57.865 56.400 -0.056 0.000 0.814 46 E CB -0.008 29.648 29.700 -0.074 0.000 0.752 46 E HN 0.466 nan 8.360 nan 0.000 0.466 47 S N 0.533 116.226 115.700 -0.011 0.000 2.446 47 S HA 0.007 4.476 4.470 -0.001 0.000 0.225 47 S C 2.049 176.681 174.600 0.054 0.000 1.016 47 S CA 0.096 58.301 58.200 0.008 0.000 0.943 47 S CB -0.233 62.969 63.200 0.003 0.000 0.786 47 S HN 0.145 nan 8.310 nan 0.000 0.508 48 L N 1.370 122.648 121.223 0.092 0.000 2.141 48 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 48 L C 3.183 180.213 176.870 0.267 0.000 1.094 48 L CA 1.132 56.103 54.840 0.219 0.000 0.763 48 L CB -0.903 41.239 42.059 0.137 0.000 0.908 48 L HN 0.457 nan 8.230 nan 0.000 0.437 49 A N 0.356 123.238 122.820 0.103 0.000 1.933 49 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 49 A C 2.579 180.055 177.584 -0.181 0.000 1.175 49 A CA 1.687 53.572 52.037 -0.255 0.000 0.628 49 A CB -0.595 18.253 19.000 -0.254 0.000 0.814 49 A HN 0.391 nan 8.150 nan 0.000 0.444 50 A N -0.379 122.403 122.820 -0.064 0.000 1.845 50 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 50 A C 2.057 179.605 177.584 -0.061 0.000 1.195 50 A CA 1.632 53.646 52.037 -0.038 0.000 0.616 50 A CB -0.745 18.247 19.000 -0.013 0.000 0.832 50 A HN 0.610 nan 8.150 nan 0.000 0.443 51 Q N -2.083 117.691 119.800 -0.042 0.000 2.439 51 Q HA -0.133 4.207 4.340 -0.001 0.000 0.211 51 Q C 0.929 176.636 176.000 -0.488 0.000 0.978 51 Q CA 1.165 56.849 55.803 -0.199 0.000 0.897 51 Q CB -0.176 28.529 28.738 -0.056 0.000 0.956 51 Q HN 0.831 nan 8.270 nan 0.000 0.483 52 Y N -0.765 119.326 120.300 -0.347 0.000 2.457 52 Y HA 0.084 4.634 4.550 -0.001 0.000 0.263 52 Y C -0.204 175.564 175.900 -0.221 0.000 1.164 52 Y CA -0.027 57.922 58.100 -0.252 0.000 1.274 52 Y CB 0.046 38.550 38.460 0.074 0.000 1.097 52 Y HN 0.223 nan 8.280 nan 0.000 0.523 53 H N -1.110 117.975 119.070 0.025 0.000 2.741 53 H HA -0.190 4.365 4.556 -0.001 0.000 0.305 53 H C 1.637 176.946 175.328 -0.032 0.000 1.169 53 H CA 0.406 56.442 56.048 -0.021 0.000 1.144 53 H CB -1.412 28.339 29.762 -0.019 0.000 1.397 53 H HN 0.519 nan 8.280 nan 0.000 0.409 54 G N -0.590 108.205 108.800 -0.008 0.000 2.176 54 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.253 54 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.253 54 G C 0.858 175.762 174.900 0.007 0.000 0.979 54 G CA 0.495 45.569 45.100 -0.043 0.000 0.641 54 G HN 0.570 nan 8.290 nan 0.000 0.530 55 Q N -1.113 118.742 119.800 0.092 0.000 2.291 55 Q HA 0.200 4.540 4.340 -0.001 0.000 0.205 55 Q C 0.856 176.995 176.000 0.232 0.000 0.970 55 Q CA 1.395 57.310 55.803 0.187 0.000 0.876 55 Q CB 0.003 28.924 28.738 0.305 0.000 0.935 55 Q HN 1.046 nan 8.270 nan 0.000 0.455 56 F N -2.078 117.894 119.950 0.036 0.000 2.619 56 F HA 0.505 5.031 4.527 -0.001 0.000 0.308 56 F C -1.389 174.374 175.800 -0.061 0.000 1.097 56 F CA -1.673 56.307 58.000 -0.033 0.000 0.953 56 F CB 0.935 39.876 39.000 -0.099 0.000 1.287 56 F HN -0.365 nan 8.300 nan 0.000 0.446 57 I N 4.065 124.583 120.570 -0.088 0.000 2.359 57 I HA 0.380 4.549 4.170 -0.001 0.000 0.294 57 I C -0.566 175.495 176.117 -0.093 0.000 0.987 57 I CA -1.086 60.089 61.300 -0.208 0.000 1.225 57 I CB 1.267 39.186 38.000 -0.135 0.000 1.366 57 I HN 0.741 nan 8.210 nan 0.000 0.466 58 L N 6.551 127.675 121.223 -0.165 0.000 2.265 58 L HA 0.642 4.982 4.340 -0.001 0.000 0.288 58 L C 0.152 176.933 176.870 -0.149 0.000 1.058 58 L CA 0.015 54.833 54.840 -0.038 0.000 0.809 58 L CB 0.882 42.952 42.059 0.019 0.000 1.179 58 L HN 0.708 nan 8.230 nan 0.000 0.429 59 A N 5.981 128.647 122.820 -0.257 0.000 2.412 59 A HA 0.442 4.761 4.320 -0.001 0.000 0.334 59 A C -0.229 177.247 177.584 -0.180 0.000 1.419 59 A CA -0.676 51.166 52.037 -0.325 0.000 0.930 59 A CB -0.169 18.374 19.000 -0.761 0.000 1.149 59 A HN 0.715 nan 8.150 nan 0.000 0.515 60 K N 1.597 121.963 120.400 -0.057 0.000 2.349 60 K HA 0.302 4.622 4.320 -0.001 0.000 0.288 60 K C -0.920 175.760 176.600 0.134 0.000 1.058 60 K CA -0.211 56.103 56.287 0.046 0.000 0.953 60 K CB 1.093 33.582 32.500 -0.018 0.000 0.997 60 K HN 0.537 nan 8.250 nan 0.000 0.477 61 L N 4.002 125.267 121.223 0.071 0.000 2.295 61 L HA 0.167 4.506 4.340 -0.001 0.000 0.281 61 L C -0.642 176.144 176.870 -0.140 0.000 1.018 61 L CA -0.450 54.390 54.840 -0.001 0.000 0.841 61 L CB 0.877 42.852 42.059 -0.140 0.000 1.218 61 L HN 0.476 nan 8.230 nan 0.000 0.424 62 D N 3.847 124.097 120.400 -0.250 0.000 2.349 62 D HA -0.019 4.621 4.640 -0.001 0.000 0.266 62 D C 0.770 176.769 176.300 -0.501 0.000 1.293 62 D CA 0.049 53.526 54.000 -0.872 0.000 0.926 62 D CB 0.903 41.335 40.800 -0.612 0.000 1.090 62 D HN 0.722 nan 8.370 nan 0.000 0.502 63 C N 3.154 122.156 119.300 -0.497 0.000 2.472 63 C HA -0.016 4.443 4.460 -0.001 0.000 0.278 63 C C 1.771 176.639 174.990 -0.204 0.000 1.447 63 C CA -0.179 58.698 59.018 -0.235 0.000 1.773 63 C CB -0.429 27.224 27.740 -0.146 0.000 1.793 63 C HN 0.627 nan 8.230 nan 0.000 0.544 64 D N 1.218 121.454 120.400 -0.273 0.000 2.216 64 D HA 0.024 4.664 4.640 -0.001 0.000 0.208 64 D C 2.257 178.469 176.300 -0.147 0.000 0.960 64 D CA 1.288 55.175 54.000 -0.188 0.000 0.861 64 D CB -0.324 40.358 40.800 -0.198 0.000 0.985 64 D HN 0.482 nan 8.370 nan 0.000 0.493 65 A N 0.516 123.231 122.820 -0.174 0.000 2.067 65 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 65 A C 1.031 178.572 177.584 -0.071 0.000 1.156 65 A CA 0.916 52.889 52.037 -0.108 0.000 0.683 65 A CB 0.243 19.181 19.000 -0.103 0.000 0.808 65 A HN -0.076 nan 8.150 nan 0.000 0.455 66 E N 0.069 120.220 120.200 -0.081 0.000 4.052 66 E HA 0.164 4.513 4.350 -0.001 0.000 0.219 66 E C -0.271 176.318 176.600 -0.019 0.000 1.166 66 E CA -0.278 56.103 56.400 -0.032 0.000 1.338 66 E CB 0.185 29.879 29.700 -0.011 0.000 1.212 66 E HN 0.730 nan 8.360 nan 0.000 0.432 70 A N 1.408 124.330 122.820 0.168 0.000 1.902 70 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 70 A C 2.357 179.980 177.584 0.064 0.000 1.181 70 A CA 2.338 54.453 52.037 0.130 0.000 0.623 70 A CB -0.638 18.384 19.000 0.036 0.000 0.818 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 A N -0.628 122.207 122.820 0.024 0.000 1.940 71 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 71 A C 2.059 179.628 177.584 -0.024 0.000 1.176 71 A CA 1.729 53.757 52.037 -0.014 0.000 0.631 71 A CB -0.619 18.368 19.000 -0.021 0.000 0.814 71 A HN 0.675 nan 8.150 nan 0.000 0.446 72 Q N -1.804 117.986 119.800 -0.015 0.000 2.234 72 Q HA -0.147 4.193 4.340 -0.001 0.000 0.206 72 Q C 1.495 177.358 176.000 -0.229 0.000 0.980 72 Q CA 1.490 57.217 55.803 -0.126 0.000 0.869 72 Q CB -0.252 28.373 28.738 -0.189 0.000 0.912 72 Q HN 0.806 nan 8.270 nan 0.000 0.436 73 F N -1.000 118.848 119.950 -0.170 0.000 2.473 73 F HA 0.164 4.691 4.527 -0.001 0.000 0.294 73 F C 1.400 177.047 175.800 -0.255 0.000 1.103 73 F CA 0.747 58.606 58.000 -0.235 0.000 1.442 73 F CB 0.587 39.348 39.000 -0.399 0.000 1.097 73 F HN 0.113 nan 8.300 nan 0.000 0.547 74 G N 1.272 110.027 108.800 -0.074 0.000 2.288 74 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.205 74 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.205 74 G C -0.410 174.407 174.900 -0.138 0.000 1.071 74 G CA -0.813 44.226 45.100 -0.101 0.000 0.788 74 G HN 0.045 nan 8.290 nan 0.000 0.491 75 L N -0.058 121.048 121.223 -0.195 0.000 2.490 75 L HA 0.410 4.750 4.340 -0.001 0.000 0.274 75 L C 1.780 178.592 176.870 -0.098 0.000 1.201 75 L CA 0.316 55.030 54.840 -0.210 0.000 0.869 75 L CB 0.735 42.641 42.059 -0.254 0.000 1.123 75 L HN 0.262 nan 8.230 nan 0.000 0.484 76 R N 1.740 122.207 120.500 -0.054 0.000 2.225 76 R HA 0.493 4.833 4.340 -0.001 0.000 0.194 76 R C -0.276 176.032 176.300 0.013 0.000 0.957 76 R CA 0.646 56.740 56.100 -0.011 0.000 1.042 76 R CB 0.467 30.774 30.300 0.012 0.000 1.004 76 R HN 0.718 nan 8.270 nan 0.000 0.509 77 A N 0.417 123.255 122.820 0.030 0.000 2.609 77 A HA 0.641 4.961 4.320 -0.001 0.000 0.291 77 A C -1.432 176.204 177.584 0.087 0.000 1.096 77 A CA -0.629 51.447 52.037 0.065 0.000 0.684 77 A CB 1.433 20.494 19.000 0.102 0.000 1.282 77 A HN -0.024 nan 8.150 nan 0.000 0.412 78 I N 2.110 122.743 120.570 0.105 0.000 2.406 78 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 78 I C -2.279 173.964 176.117 0.211 0.000 0.999 78 I CA -2.349 59.034 61.300 0.138 0.000 1.124 78 I CB 1.093 39.136 38.000 0.071 0.000 1.289 78 I HN 0.427 nan 8.210 nan 0.000 0.441 79 P HA 0.439 nan 4.420 nan 0.000 0.279 79 P C -0.643 176.852 177.300 0.325 0.000 1.252 79 P CA -0.231 63.075 63.100 0.343 0.000 0.811 79 P CB 1.230 33.238 31.700 0.514 0.000 1.035 80 T N 0.118 114.893 114.554 0.368 0.000 2.900 80 T HA 0.433 4.782 4.350 -0.001 0.000 0.295 80 T C -0.692 174.235 174.700 0.378 0.000 1.044 80 T CA -0.446 61.853 62.100 0.333 0.000 0.995 80 T CB 1.422 70.464 68.868 0.291 0.000 1.072 80 T HN 0.095 nan 8.240 nan 0.000 0.473 81 V N 3.070 122.974 119.914 -0.016 0.000 2.483 81 V HA 0.495 4.615 4.120 -0.001 0.000 0.297 81 V C -1.538 174.465 176.094 -0.151 0.000 1.027 81 V CA -0.746 61.427 62.300 -0.212 0.000 0.855 81 V CB 1.238 32.543 31.823 -0.864 0.000 0.995 81 V HN 0.861 nan 8.190 nan 0.000 0.424 82 Y N 4.287 124.660 120.300 0.122 0.000 2.361 82 Y HA 0.512 5.062 4.550 -0.001 0.000 0.337 82 Y C -0.281 175.830 175.900 0.352 0.000 0.965 82 Y CA -0.820 57.429 58.100 0.249 0.000 1.091 82 Y CB 1.950 40.689 38.460 0.465 0.000 1.182 82 Y HN 0.460 nan 8.280 nan 0.000 0.450 83 L N 6.386 127.758 121.223 0.248 0.000 2.315 83 L HA 0.295 4.635 4.340 -0.001 0.000 0.283 83 L C -1.476 175.693 176.870 0.500 0.000 1.089 83 L CA 0.243 55.240 54.840 0.263 0.000 0.833 83 L CB -0.424 41.650 42.059 0.025 0.000 1.170 83 L HN 0.531 nan 8.230 nan 0.000 0.442 84 F N 4.200 124.335 119.950 0.309 0.000 2.420 84 F HA 0.489 5.015 4.527 -0.001 0.000 0.342 84 F C 0.426 176.352 175.800 0.209 0.000 1.113 84 F CA -0.394 57.803 58.000 0.328 0.000 1.059 84 F CB 1.400 40.716 39.000 0.527 0.000 1.128 84 F HN 0.454 nan 8.300 nan 0.000 0.475 85 Q N 2.394 122.323 119.800 0.214 0.000 2.305 85 Q HA 0.297 4.636 4.340 -0.001 0.000 0.271 85 Q C -0.817 175.251 176.000 0.115 0.000 1.046 85 Q CA -0.807 55.092 55.803 0.160 0.000 0.798 85 Q CB 1.874 30.674 28.738 0.104 0.000 1.286 85 Q HN 0.661 nan 8.270 nan 0.000 0.435 86 N N 1.047 119.827 118.700 0.134 0.000 2.783 86 N HA -0.189 4.550 4.740 -0.001 0.000 0.247 86 N C 0.461 176.046 175.510 0.125 0.000 1.089 86 N CA 1.298 54.412 53.050 0.106 0.000 0.690 86 N CB -1.456 37.068 38.487 0.062 0.000 0.991 86 N HN 1.091 nan 8.380 nan 0.000 0.552 87 G N -1.446 107.487 108.800 0.221 0.000 2.200 87 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 87 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 87 G C -0.220 174.821 174.900 0.236 0.000 0.993 87 G CA 0.977 46.259 45.100 0.304 0.000 0.701 87 G HN 0.496 nan 8.290 nan 0.000 0.524 88 Q N 0.075 119.884 119.800 0.015 0.000 2.340 88 Q HA 0.408 4.747 4.340 -0.001 0.000 0.268 88 Q C -2.559 173.028 176.000 -0.689 0.000 1.031 88 Q CA -2.148 53.482 55.803 -0.288 0.000 0.804 88 Q CB 2.611 31.272 28.738 -0.129 0.000 1.286 88 Q HN 0.210 nan 8.270 nan 0.000 0.448 89 P HA -0.003 nan 4.420 nan 0.000 0.266 89 P C 0.108 177.325 177.300 -0.139 0.000 1.195 89 P CA 0.134 62.744 63.100 -0.817 0.000 0.768 89 P CB 1.078 32.347 31.700 -0.719 0.000 0.838 90 V N 1.578 121.558 119.914 0.110 0.000 2.854 90 V HA 0.197 4.316 4.120 -0.001 0.000 0.236 90 V C 0.541 176.713 176.094 0.131 0.000 1.157 90 V CA 1.401 63.754 62.300 0.089 0.000 1.187 90 V CB -0.043 31.808 31.823 0.046 0.000 0.949 90 V HN 0.558 nan 8.190 nan 0.000 0.488 91 D N -2.702 117.703 120.400 0.008 0.000 2.639 91 D HA 0.593 5.232 4.640 -0.001 0.000 0.271 91 D C -0.446 175.262 176.300 -0.986 0.000 1.254 91 D CA 0.604 54.421 54.000 -0.305 0.000 0.810 91 D CB 2.054 42.772 40.800 -0.137 0.000 1.351 91 D HN 0.438 nan 8.370 nan 0.000 0.427 92 G N -0.771 107.411 108.800 -1.030 0.000 2.340 92 G HA2 0.558 4.518 3.960 -0.001 0.000 0.299 92 G HA3 0.558 4.518 3.960 -0.001 0.000 0.299 92 G C -1.803 172.886 174.900 -0.352 0.000 1.291 92 G CA -0.250 44.282 45.100 -0.946 0.000 0.841 92 G HN 0.783 nan 8.290 nan 0.000 0.500 93 F N -2.205 117.663 119.950 -0.137 0.000 2.779 93 F HA 0.882 5.409 4.527 -0.001 0.000 0.316 93 F C -1.020 174.835 175.800 0.091 0.000 1.164 93 F CA -1.275 56.716 58.000 -0.015 0.000 0.924 93 F CB 1.960 40.932 39.000 -0.045 0.000 1.348 93 F HN 0.687 nan 8.300 nan 0.000 0.467 94 Q N 1.332 121.405 119.800 0.456 0.000 2.285 94 Q HA 0.577 4.916 4.340 -0.001 0.000 0.269 94 Q C -0.330 175.860 176.000 0.316 0.000 1.030 94 Q CA -0.091 55.902 55.803 0.317 0.000 0.788 94 Q CB 2.093 30.959 28.738 0.214 0.000 1.266 94 Q HN 1.822 nan 8.270 nan 0.000 0.438 95 G N 3.386 112.368 108.800 0.303 0.000 2.710 95 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.668 95 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.668 95 G C -2.914 172.074 174.900 0.147 0.000 1.320 95 G CA -0.622 44.587 45.100 0.181 0.000 0.860 95 G HN 0.545 nan 8.290 nan 0.000 0.538 96 P HA 0.333 nan 4.420 nan 0.000 0.272 96 P C -0.770 176.425 177.300 -0.175 0.000 1.223 96 P CA 0.352 63.392 63.100 -0.101 0.000 0.784 96 P CB 1.001 32.553 31.700 -0.247 0.000 0.923 97 Q N 0.867 120.531 119.800 -0.227 0.000 2.391 97 Q HA 0.393 4.733 4.340 -0.001 0.000 0.279 97 Q C -2.489 173.361 176.000 -0.251 0.000 1.028 97 Q CA -1.662 53.909 55.803 -0.386 0.000 0.836 97 Q CB 1.922 30.116 28.738 -0.907 0.000 1.414 97 Q HN 0.408 nan 8.270 nan 0.000 0.397 98 P HA 0.086 nan 4.420 nan 0.000 0.274 98 P C 0.460 177.679 177.300 -0.136 0.000 1.246 98 P CA -0.131 62.886 63.100 -0.138 0.000 0.795 98 P CB 1.177 32.810 31.700 -0.112 0.000 1.006 99 E N 0.374 120.523 120.200 -0.086 0.000 2.147 99 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 99 E C 1.669 178.230 176.600 -0.066 0.000 1.005 99 E CA 1.714 58.076 56.400 -0.064 0.000 0.810 99 E CB 0.078 29.759 29.700 -0.032 0.000 0.736 99 E HN 0.641 nan 8.360 nan 0.000 0.460 100 E N -0.123 120.034 120.200 -0.071 0.000 2.072 100 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 100 E C 1.919 178.472 176.600 -0.078 0.000 0.985 100 E CA 1.187 57.552 56.400 -0.060 0.000 0.801 100 E CB -0.216 29.451 29.700 -0.055 0.000 0.750 100 E HN 0.288 nan 8.360 nan 0.000 0.452 101 A N 0.816 123.559 122.820 -0.129 0.000 1.972 101 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 101 A C 2.160 179.664 177.584 -0.132 0.000 1.169 101 A CA 1.416 53.357 52.037 -0.160 0.000 0.635 101 A CB -0.611 18.224 19.000 -0.275 0.000 0.810 101 A HN 0.381 nan 8.150 nan 0.000 0.446 102 I N -1.089 119.405 120.570 -0.128 0.000 2.202 102 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 102 I C 2.719 178.778 176.117 -0.097 0.000 1.091 102 I CA 1.336 62.605 61.300 -0.052 0.000 1.368 102 I CB -0.388 37.585 38.000 -0.045 0.000 1.058 102 I HN 0.223 nan 8.210 nan 0.000 0.410 103 R N 0.838 121.297 120.500 -0.067 0.000 2.091 103 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 103 R C 2.462 178.755 176.300 -0.012 0.000 1.136 103 R CA 1.608 57.702 56.100 -0.010 0.000 0.959 103 R CB -0.526 29.812 30.300 0.064 0.000 0.856 103 R HN 0.409 nan 8.270 nan 0.000 0.437 104 A N 1.066 123.871 122.820 -0.026 0.000 1.933 104 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 104 A C 2.073 179.640 177.584 -0.029 0.000 1.175 104 A CA 1.195 53.219 52.037 -0.021 0.000 0.628 104 A CB -0.408 18.573 19.000 -0.033 0.000 0.814 104 A HN 0.299 nan 8.150 nan 0.000 0.444 105 L N -0.562 120.635 121.223 -0.043 0.000 2.072 105 L HA -0.021 4.319 4.340 -0.001 0.000 0.205 105 L C 2.174 178.991 176.870 -0.089 0.000 1.079 105 L CA 1.534 56.345 54.840 -0.048 0.000 0.752 105 L CB -0.415 41.639 42.059 -0.009 0.000 0.906 105 L HN 0.361 nan 8.230 nan 0.000 0.436 106 L N -0.357 120.776 121.223 -0.151 0.000 1.988 106 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 106 L C 2.179 179.021 176.870 -0.047 0.000 1.071 106 L CA 1.432 56.143 54.840 -0.215 0.000 0.744 106 L CB -0.895 40.884 42.059 -0.466 0.000 0.893 106 L HN 0.252 nan 8.230 nan 0.000 0.433 107 D N -0.077 120.342 120.400 0.031 0.000 2.311 107 D HA -0.194 4.445 4.640 -0.001 0.000 0.212 107 D C 1.948 178.275 176.300 0.045 0.000 0.972 107 D CA 0.895 54.945 54.000 0.083 0.000 0.887 107 D CB -0.158 40.696 40.800 0.089 0.000 0.915 107 D HN 0.263 nan 8.370 nan 0.000 0.497 108 K N 0.445 120.855 120.400 0.017 0.000 2.217 108 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 108 K C 1.425 178.037 176.600 0.020 0.000 1.051 108 K CA 0.551 56.846 56.287 0.013 0.000 0.952 108 K CB 0.427 32.927 32.500 -0.001 0.000 0.736 108 K HN -0.005 nan 8.250 nan 0.000 0.453 109 V N 0.571 120.498 119.914 0.021 0.000 3.151 109 V HA 0.043 4.162 4.120 -0.001 0.000 0.241 109 V C 0.524 176.650 176.094 0.054 0.000 1.173 109 V CA -0.067 62.252 62.300 0.031 0.000 1.154 109 V CB 0.201 32.036 31.823 0.019 0.000 0.898 109 V HN 0.077 nan 8.190 nan 0.000 0.473 110 L N 1.546 122.811 121.223 0.070 0.000 2.467 110 L HA 0.253 4.593 4.340 -0.001 0.000 0.270 110 L C -2.156 174.769 176.870 0.091 0.000 1.205 110 L CA -1.075 53.830 54.840 0.107 0.000 0.828 110 L CB -0.687 41.477 42.059 0.174 0.000 1.101 110 L HN 0.097 nan 8.230 nan 0.000 0.479 111 P HA 0.154 nan 4.420 nan 0.000 0.271 111 P C -0.690 176.650 177.300 0.067 0.000 1.216 111 P CA -0.433 62.710 63.100 0.072 0.000 0.771 111 P CB 0.460 32.203 31.700 0.071 0.000 0.864 112 R N 2.192 122.725 120.500 0.054 0.000 2.784 112 R HA -0.013 4.327 4.340 -0.001 0.000 0.266 112 R C 1.490 177.815 176.300 0.041 0.000 1.044 112 R CA -0.183 55.943 56.100 0.044 0.000 1.151 112 R CB -0.291 30.032 30.300 0.037 0.000 1.037 112 R HN 0.530 nan 8.270 nan 0.000 0.478 113 E N 2.035 122.254 120.200 0.032 0.000 2.114 113 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 113 E C 1.390 178.012 176.600 0.037 0.000 1.008 113 E CA 2.175 58.593 56.400 0.029 0.000 0.810 113 E CB 0.066 29.778 29.700 0.019 0.000 0.739 113 E HN 0.638 nan 8.360 nan 0.000 0.456 114 E N 0.411 120.636 120.200 0.041 0.000 2.204 114 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 114 E C 1.761 178.395 176.600 0.058 0.000 0.989 114 E CA 1.317 57.749 56.400 0.053 0.000 0.824 114 E CB -0.322 29.413 29.700 0.059 0.000 0.756 114 E HN 0.493 nan 8.360 nan 0.000 0.477 115 E N 0.257 120.489 120.200 0.052 0.000 2.107 115 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 115 E C 2.024 178.652 176.600 0.047 0.000 0.982 115 E CA 0.473 56.904 56.400 0.052 0.000 0.809 115 E CB 0.068 29.799 29.700 0.051 0.000 0.756 115 E HN 0.107 nan 8.360 nan 0.000 0.459 116 L N 1.453 122.703 121.223 0.045 0.000 2.027 116 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 116 L C 2.064 178.954 176.870 0.033 0.000 1.074 116 L CA 1.719 56.583 54.840 0.040 0.000 0.745 116 L CB -0.922 41.162 42.059 0.042 0.000 0.898 116 L HN 0.025 nan 8.230 nan 0.000 0.433 117 K N -0.486 119.935 120.400 0.035 0.000 2.020 117 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 117 K C 2.080 178.701 176.600 0.035 0.000 1.050 117 K CA 1.639 57.946 56.287 0.033 0.000 0.929 117 K CB -0.275 32.250 32.500 0.041 0.000 0.714 117 K HN 0.301 nan 8.250 nan 0.000 0.443 118 A N 1.077 123.924 122.820 0.044 0.000 1.940 118 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 118 A C 2.098 179.699 177.584 0.028 0.000 1.176 118 A CA 1.752 53.815 52.037 0.043 0.000 0.631 118 A CB -0.516 18.517 19.000 0.054 0.000 0.814 118 A HN 0.304 nan 8.150 nan 0.000 0.446 119 Q N -0.673 119.144 119.800 0.027 0.000 2.079 119 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 119 Q C 2.281 178.285 176.000 0.007 0.000 0.974 119 Q CA 1.938 57.752 55.803 0.019 0.000 0.840 119 Q CB -0.193 28.560 28.738 0.024 0.000 0.898 119 Q HN 0.805 nan 8.270 nan 0.000 0.430 120 Q N -0.205 119.600 119.800 0.008 0.000 2.084 120 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 120 Q C 0.680 176.673 176.000 -0.012 0.000 0.978 120 Q CA 0.735 56.536 55.803 -0.003 0.000 0.844 120 Q CB -0.254 28.483 28.738 -0.002 0.000 0.898 120 Q HN 0.360 nan 8.270 nan 0.000 0.426 127 E N 1.269 121.381 120.200 -0.147 0.000 2.320 127 E HA 0.305 4.655 4.350 -0.001 0.000 0.189 127 E C 0.825 177.333 176.600 -0.153 0.000 1.100 127 E CA 0.408 56.737 56.400 -0.118 0.000 1.009 127 E CB -0.045 29.601 29.700 -0.089 0.000 1.145 127 E HN 0.529 nan 8.360 nan 0.000 0.454 128 G N 2.562 111.209 108.800 -0.255 0.000 2.219 128 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.271 128 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.271 128 G C 0.587 175.349 174.900 -0.230 0.000 0.991 128 G CA 0.643 45.575 45.100 -0.280 0.000 0.685 128 G HN 0.340 nan 8.290 nan 0.000 0.531 129 N N 0.289 118.850 118.700 -0.231 0.000 3.254 129 N HA 0.268 5.008 4.740 -0.001 0.000 0.308 129 N C 1.209 176.638 175.510 -0.136 0.000 1.281 129 N CA -0.439 52.539 53.050 -0.120 0.000 1.212 129 N CB -0.444 37.991 38.487 -0.087 0.000 1.478 129 N HN 0.396 nan 8.380 nan 0.000 0.548 130 Y N 0.472 120.763 120.300 -0.014 0.000 2.274 130 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 130 Y C 1.920 177.810 175.900 -0.017 0.000 1.145 130 Y CA 0.995 59.084 58.100 -0.018 0.000 1.203 130 Y CB -0.177 38.270 38.460 -0.022 0.000 0.984 130 Y HN 0.393 nan 8.280 nan 0.000 0.533 131 I N -0.441 120.209 120.570 0.134 0.000 2.208 131 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 131 I C 1.603 177.746 176.117 0.042 0.000 1.097 131 I CA 1.719 63.062 61.300 0.073 0.000 1.363 131 I CB -0.373 37.656 38.000 0.048 0.000 1.051 131 I HN 0.181 nan 8.210 nan 0.000 0.413 132 D N 0.894 121.307 120.400 0.022 0.000 2.305 132 D HA 0.077 4.717 4.640 -0.001 0.000 0.206 132 D C 2.299 178.602 176.300 0.006 0.000 0.974 132 D CA 1.060 55.064 54.000 0.007 0.000 0.871 132 D CB 0.196 40.991 40.800 -0.009 0.000 0.947 132 D HN 0.316 nan 8.370 nan 0.000 0.516 133 A N 1.248 124.071 122.820 0.005 0.000 1.933 133 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 133 A C 2.156 179.759 177.584 0.030 0.000 1.175 133 A CA 0.808 52.850 52.037 0.008 0.000 0.628 133 A CB -0.670 18.328 19.000 -0.003 0.000 0.814 133 A HN 0.195 nan 8.150 nan 0.000 0.444 134 L N 0.536 121.786 121.223 0.045 0.000 1.978 134 L HA -0.149 4.190 4.340 -0.001 0.000 0.218 134 L C -0.694 176.196 176.870 0.032 0.000 1.075 134 L CA 2.917 57.779 54.840 0.036 0.000 0.767 134 L CB -1.194 40.885 42.059 0.034 0.000 0.890 134 L HN 0.215 nan 8.230 nan 0.000 0.434 135 P HA -0.138 nan 4.420 nan 0.000 0.218 135 P C 2.032 179.355 177.300 0.039 0.000 1.149 135 P CA 1.400 64.519 63.100 0.033 0.000 0.817 135 P CB -0.043 31.671 31.700 0.023 0.000 0.785 136 L N -1.659 119.583 121.223 0.032 0.000 2.056 136 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 136 L C 2.469 179.373 176.870 0.056 0.000 1.078 136 L CA 1.190 56.051 54.840 0.036 0.000 0.749 136 L CB -0.935 41.138 42.059 0.024 0.000 0.901 136 L HN -0.061 nan 8.230 nan 0.000 0.433 137 L N -0.296 120.957 121.223 0.051 0.000 2.027 137 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 137 L C 2.676 179.614 176.870 0.113 0.000 1.074 137 L CA 1.381 56.257 54.840 0.060 0.000 0.745 137 L CB -0.488 41.579 42.059 0.013 0.000 0.898 137 L HN 0.202 nan 8.230 nan 0.000 0.433 138 K N -0.142 120.321 120.400 0.105 0.000 2.032 138 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 138 K C 1.731 178.445 176.600 0.190 0.000 1.048 138 K CA 1.716 58.109 56.287 0.177 0.000 0.927 138 K CB -0.329 32.244 32.500 0.122 0.000 0.712 138 K HN 0.254 nan 8.250 nan 0.000 0.441 139 D N 0.751 121.223 120.400 0.120 0.000 2.087 139 D HA -0.138 4.502 4.640 -0.001 0.000 0.192 139 D C 1.963 178.327 176.300 0.107 0.000 0.993 139 D CA 1.612 55.667 54.000 0.092 0.000 0.828 139 D CB -0.380 40.456 40.800 0.060 0.000 0.968 139 D HN 0.215 nan 8.370 nan 0.000 0.448 140 A N 0.024 122.915 122.820 0.119 0.000 1.940 140 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 140 A C 2.136 179.836 177.584 0.193 0.000 1.176 140 A CA 1.494 53.606 52.037 0.126 0.000 0.631 140 A CB -1.119 17.949 19.000 0.113 0.000 0.814 140 A HN 0.386 nan 8.150 nan 0.000 0.446 141 W N 0.431 121.742 121.300 0.018 0.000 2.381 141 W HA -0.156 4.504 4.660 -0.001 0.000 0.301 141 W C 2.479 179.008 176.519 0.017 0.000 1.205 141 W CA 1.711 59.067 57.345 0.020 0.000 1.285 141 W CB -0.551 28.922 29.460 0.022 0.000 1.133 141 W HN 0.548 nan 8.180 nan 0.000 0.521 142 Q N -0.253 119.577 119.800 0.050 0.000 2.002 142 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 142 Q C 2.123 178.073 176.000 -0.085 0.000 0.988 142 Q CA 2.102 57.845 55.803 -0.100 0.000 0.843 142 Q CB -0.696 28.030 28.738 -0.020 0.000 0.908 142 Q HN 0.146 nan 8.270 nan 0.000 0.420 143 L N 1.175 122.389 121.223 -0.014 0.000 2.051 143 L HA -0.195 4.145 4.340 -0.001 0.000 0.214 143 L C 2.541 179.396 176.870 -0.024 0.000 1.076 143 L CA 2.350 57.184 54.840 -0.011 0.000 0.758 143 L CB -1.303 40.767 42.059 0.019 0.000 0.890 143 L HN 0.484 nan 8.230 nan 0.000 0.433 144 S N -2.234 113.456 115.700 -0.018 0.000 2.607 144 S HA -0.002 4.467 4.470 -0.001 0.000 0.224 144 S C 0.883 175.440 174.600 -0.072 0.000 0.969 144 S CA 0.437 58.629 58.200 -0.012 0.000 0.927 144 S CB -0.377 62.854 63.200 0.052 0.000 0.772 144 S HN 0.376 nan 8.310 nan 0.000 0.533 145 S N 1.060 116.677 115.700 -0.138 0.000 3.631 145 S HA -0.180 4.290 4.470 -0.001 0.000 0.366 145 S C 0.029 174.444 174.600 -0.308 0.000 0.993 145 S CA 0.833 58.913 58.200 -0.201 0.000 1.167 145 S CB -2.042 61.086 63.200 -0.121 0.000 0.909 145 S HN 0.873 nan 8.310 nan 0.000 0.478 146 Q N -1.297 118.150 119.800 -0.587 0.000 2.463 146 Q HA -0.218 4.121 4.340 -0.001 0.000 0.299 146 Q C 0.147 176.050 176.000 -0.162 0.000 1.353 146 Q CA 1.187 56.380 55.803 -1.017 0.000 0.828 146 Q CB -1.553 26.554 28.738 -1.053 0.000 1.157 146 Q HN 0.950 nan 8.270 nan 0.000 0.436 147 N N -1.486 117.234 118.700 0.032 0.000 2.482 147 N HA 0.157 4.897 4.740 -0.001 0.000 0.260 147 N C 0.575 176.259 175.510 0.290 0.000 1.236 147 N CA 0.726 53.862 53.050 0.144 0.000 0.938 147 N CB 1.133 39.677 38.487 0.094 0.000 1.128 147 N HN 0.074 nan 8.380 nan 0.000 0.448 148 S N 1.671 117.489 115.700 0.196 0.000 2.343 148 S HA -0.144 4.325 4.470 -0.001 0.000 0.219 148 S C 1.424 176.120 174.600 0.159 0.000 1.033 148 S CA 1.147 59.459 58.200 0.186 0.000 1.014 148 S CB -0.311 62.957 63.200 0.114 0.000 0.915 148 S HN 0.701 nan 8.310 nan 0.000 0.435 149 E N 0.625 120.899 120.200 0.124 0.000 2.086 149 E HA -0.171 4.179 4.350 -0.001 0.000 0.200 149 E C 2.023 178.679 176.600 0.093 0.000 1.012 149 E CA 1.298 57.756 56.400 0.096 0.000 0.812 149 E CB -0.297 29.453 29.700 0.082 0.000 0.743 149 E HN 0.443 nan 8.360 nan 0.000 0.453 150 I N 0.389 121.045 120.570 0.143 0.000 2.353 150 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 150 I C 2.575 178.692 176.117 0.000 0.000 1.119 150 I CA 1.152 62.531 61.300 0.131 0.000 1.417 150 I CB -1.473 36.692 38.000 0.274 0.000 1.078 150 I HN 0.123 nan 8.210 nan 0.000 0.421 151 G N 1.964 110.789 108.800 0.043 0.000 2.469 151 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 151 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 151 G C 1.823 176.589 174.900 -0.224 0.000 1.150 151 G CA 0.534 45.459 45.100 -0.293 0.000 0.763 151 G HN 0.304 nan 8.290 nan 0.000 0.561 152 L N -0.184 121.009 121.223 -0.050 0.000 2.093 152 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 152 L C 2.903 179.733 176.870 -0.066 0.000 1.085 152 L CA 0.426 55.245 54.840 -0.034 0.000 0.755 152 L CB -0.402 41.677 42.059 0.034 0.000 0.904 152 L HN 0.198 nan 8.230 nan 0.000 0.435 153 L N -0.723 120.468 121.223 -0.053 0.000 2.056 153 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 153 L C 2.574 179.396 176.870 -0.079 0.000 1.078 153 L CA 0.697 55.515 54.840 -0.036 0.000 0.749 153 L CB -0.510 41.546 42.059 -0.005 0.000 0.901 153 L HN 0.240 nan 8.230 nan 0.000 0.433 154 L N 0.497 121.617 121.223 -0.173 0.000 2.017 154 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 154 L C 2.631 179.370 176.870 -0.218 0.000 1.073 154 L CA 2.111 56.812 54.840 -0.232 0.000 0.745 154 L CB -0.841 40.936 42.059 -0.469 0.000 0.894 154 L HN 0.145 nan 8.230 nan 0.000 0.432 155 A N -0.748 121.924 122.820 -0.247 0.000 1.933 155 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 155 A C 2.324 179.822 177.584 -0.144 0.000 1.175 155 A CA 1.743 53.661 52.037 -0.198 0.000 0.628 155 A CB -0.756 18.129 19.000 -0.192 0.000 0.814 155 A HN 0.680 nan 8.150 nan 0.000 0.444 156 E N 0.020 120.154 120.200 -0.109 0.000 2.077 156 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 156 E C 2.076 178.613 176.600 -0.105 0.000 0.989 156 E CA 1.098 57.446 56.400 -0.086 0.000 0.800 156 E CB -0.298 29.385 29.700 -0.027 0.000 0.746 156 E HN 0.505 nan 8.360 nan 0.000 0.452 157 A N 0.883 123.677 122.820 -0.043 0.000 1.877 157 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 157 A C 2.124 179.640 177.584 -0.113 0.000 1.186 157 A CA 1.704 53.739 52.037 -0.004 0.000 0.620 157 A CB -0.634 18.424 19.000 0.095 0.000 0.822 157 A HN 0.357 nan 8.150 nan 0.000 0.443 158 Q N -0.498 119.239 119.800 -0.105 0.000 2.135 158 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 158 Q C 1.969 177.888 176.000 -0.134 0.000 0.981 158 Q CA 1.667 57.406 55.803 -0.106 0.000 0.856 158 Q CB -0.367 28.308 28.738 -0.105 0.000 0.902 158 Q HN 0.778 nan 8.270 nan 0.000 0.425 159 I N 0.164 120.639 120.570 -0.159 0.000 2.202 159 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 159 I C 2.356 178.345 176.117 -0.213 0.000 1.091 159 I CA 0.920 62.123 61.300 -0.162 0.000 1.368 159 I CB -0.425 37.483 38.000 -0.153 0.000 1.058 159 I HN 0.147 nan 8.210 nan 0.000 0.410 160 A N 0.704 123.316 122.820 -0.346 0.000 2.019 160 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 160 A C 2.177 179.559 177.584 -0.337 0.000 1.164 160 A CA 1.278 53.022 52.037 -0.489 0.000 0.644 160 A CB -0.744 17.557 19.000 -1.166 0.000 0.805 160 A HN 0.439 nan 8.150 nan 0.000 0.449 161 L N -0.735 120.341 121.223 -0.247 0.000 2.599 161 L HA 0.057 4.396 4.340 -0.001 0.000 0.230 161 L C 0.654 177.473 176.870 -0.085 0.000 1.141 161 L CA 0.104 54.870 54.840 -0.123 0.000 0.877 161 L CB -0.504 41.513 42.059 -0.070 0.000 1.009 161 L HN 0.566 nan 8.230 nan 0.000 0.447 162 N N 1.598 120.238 118.700 -0.099 0.000 2.758 162 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 162 N C -0.087 175.392 175.510 -0.052 0.000 1.076 162 N CA 0.292 53.300 53.050 -0.070 0.000 0.696 162 N CB -0.224 38.232 38.487 -0.052 0.000 0.979 162 N HN 0.409 nan 8.380 nan 0.000 0.550 163 R N 0.227 120.690 120.500 -0.061 0.000 3.220 163 R HA 0.176 4.515 4.340 -0.001 0.000 0.324 163 R C 1.273 177.541 176.300 -0.054 0.000 1.283 163 R CA -0.041 56.032 56.100 -0.046 0.000 1.387 163 R CB 0.376 30.650 30.300 -0.043 0.000 1.413 163 R HN 0.178 nan 8.270 nan 0.000 0.610 164 S N 0.744 116.413 115.700 -0.052 0.000 2.374 164 S HA -0.200 4.270 4.470 -0.001 0.000 0.227 164 S C 1.580 176.154 174.600 -0.044 0.000 1.037 164 S CA 1.013 59.180 58.200 -0.055 0.000 1.024 164 S CB 0.063 63.235 63.200 -0.047 0.000 0.861 164 S HN 0.441 nan 8.310 nan 0.000 0.456 165 E N 1.321 121.506 120.200 -0.026 0.000 2.051 165 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 165 E C 2.212 178.802 176.600 -0.015 0.000 0.991 165 E CA 1.032 57.424 56.400 -0.013 0.000 0.799 165 E CB -0.237 29.464 29.700 0.002 0.000 0.748 165 E HN 0.667 nan 8.360 nan 0.000 0.449 166 E N 0.573 120.760 120.200 -0.022 0.000 2.077 166 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 166 E C 2.082 178.646 176.600 -0.060 0.000 0.989 166 E CA 0.864 57.248 56.400 -0.028 0.000 0.800 166 E CB -0.088 29.595 29.700 -0.028 0.000 0.746 166 E HN 0.166 nan 8.360 nan 0.000 0.452 167 A N 1.564 124.336 122.820 -0.080 0.000 1.877 167 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 167 A C 1.977 179.506 177.584 -0.092 0.000 1.186 167 A CA 1.480 53.450 52.037 -0.112 0.000 0.620 167 A CB -0.450 18.479 19.000 -0.117 0.000 0.822 167 A HN 0.171 nan 8.150 nan 0.000 0.443 168 E N -0.460 119.703 120.200 -0.063 0.000 2.058 168 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 168 E C 2.381 178.979 176.600 -0.003 0.000 0.997 168 E CA 1.024 57.401 56.400 -0.038 0.000 0.801 168 E CB -0.301 29.385 29.700 -0.023 0.000 0.746 168 E HN 0.607 nan 8.360 nan 0.000 0.450 169 A N 0.848 123.671 122.820 0.006 0.000 1.917 169 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 169 A C 2.493 180.117 177.584 0.068 0.000 1.182 169 A CA 1.543 53.606 52.037 0.043 0.000 0.633 169 A CB -0.758 18.271 19.000 0.048 0.000 0.819 169 A HN 0.139 nan 8.150 nan 0.000 0.448 170 V N 0.028 119.938 119.914 -0.007 0.000 2.295 170 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 170 V C 2.564 178.684 176.094 0.043 0.000 1.049 170 V CA 2.032 64.294 62.300 -0.064 0.000 1.024 170 V CB -0.831 30.761 31.823 -0.385 0.000 0.648 170 V HN 0.576 nan 8.190 nan 0.000 0.447 171 L N -0.594 120.640 121.223 0.018 0.000 2.083 171 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 171 L C 2.515 179.532 176.870 0.245 0.000 1.083 171 L CA 1.541 56.454 54.840 0.122 0.000 0.752 171 L CB -0.619 41.402 42.059 -0.062 0.000 0.899 171 L HN 0.260 nan 8.230 nan 0.000 0.433 172 K N -0.708 119.786 120.400 0.158 0.000 2.281 172 K HA -0.156 4.164 4.320 -0.001 0.000 0.203 172 K C 1.993 178.682 176.600 0.147 0.000 1.046 172 K CA 1.314 57.690 56.287 0.148 0.000 0.938 172 K CB -0.118 32.443 32.500 0.102 0.000 0.737 172 K HN 0.180 nan 8.250 nan 0.000 0.458 173 T N 0.814 115.479 114.554 0.184 0.000 2.995 173 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 173 T C 0.603 175.410 174.700 0.178 0.000 1.091 173 T CA 0.370 62.593 62.100 0.204 0.000 1.128 173 T CB 0.093 69.183 68.868 0.371 0.000 0.891 173 T HN -0.007 nan 8.240 nan 0.000 0.492 174 I N 2.807 123.485 120.570 0.181 0.000 2.529 174 I HA 0.217 4.386 4.170 -0.001 0.000 0.284 174 I C -2.246 173.876 176.117 0.008 0.000 1.082 174 I CA -2.836 58.536 61.300 0.119 0.000 1.406 174 I CB 0.365 38.444 38.000 0.131 0.000 1.405 174 I HN -0.081 nan 8.210 nan 0.000 0.548 175 P HA 0.004 nan 4.420 nan 0.000 0.268 175 P C 0.850 178.091 177.300 -0.097 0.000 1.204 175 P CA -0.308 62.772 63.100 -0.034 0.000 0.768 175 P CB 0.675 32.364 31.700 -0.018 0.000 0.842 176 L N 4.472 125.642 121.223 -0.089 0.000 2.089 176 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 176 L C 2.108 178.903 176.870 -0.126 0.000 1.079 176 L CA 2.036 56.803 54.840 -0.121 0.000 0.758 176 L CB -1.238 40.779 42.059 -0.071 0.000 0.891 176 L HN 0.453 nan 8.230 nan 0.000 0.433 177 Q N -2.020 117.731 119.800 -0.081 0.000 2.291 177 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 177 Q C 0.875 176.832 176.000 -0.072 0.000 0.976 177 Q CA 1.637 57.403 55.803 -0.062 0.000 0.875 177 Q CB -0.461 28.256 28.738 -0.036 0.000 0.927 177 Q HN 0.458 nan 8.270 nan 0.000 0.450 178 D N 0.844 121.186 120.400 -0.097 0.000 2.328 178 D HA 0.001 4.641 4.640 -0.001 0.000 0.221 178 D C -0.049 176.144 176.300 -0.179 0.000 1.072 178 D CA 0.230 54.178 54.000 -0.087 0.000 0.850 178 D CB 0.207 40.983 40.800 -0.040 0.000 0.922 178 D HN 0.412 nan 8.370 nan 0.000 0.516 179 Q N 1.302 120.914 119.800 -0.314 0.000 3.247 179 Q HA 0.079 4.418 4.340 -0.001 0.000 0.326 179 Q C -0.214 175.709 176.000 -0.129 0.000 1.402 179 Q CA 0.014 55.476 55.803 -0.568 0.000 0.994 179 Q CB 0.463 28.722 28.738 -0.798 0.000 1.647 179 Q HN 0.148 nan 8.270 nan 0.000 0.523 180 D N -0.606 119.793 120.400 -0.000 0.000 2.481 180 D HA 0.126 4.766 4.640 -0.001 0.000 0.283 180 D C 1.369 177.733 176.300 0.106 0.000 1.192 180 D CA -0.296 53.731 54.000 0.046 0.000 1.100 180 D CB 0.415 41.232 40.800 0.028 0.000 1.166 180 D HN 0.010 nan 8.370 nan 0.000 0.584 181 T N 0.364 114.964 114.554 0.076 0.000 2.622 181 T HA -0.187 4.163 4.350 -0.001 0.000 0.266 181 T C 1.835 176.584 174.700 0.081 0.000 1.047 181 T CA 1.542 63.684 62.100 0.070 0.000 1.159 181 T CB -0.123 68.773 68.868 0.046 0.000 0.863 181 T HN 0.125 nan 8.240 nan 0.000 0.422 182 R N 0.485 121.033 120.500 0.080 0.000 2.094 182 R HA -0.126 4.214 4.340 -0.001 0.000 0.239 182 R C 2.119 178.468 176.300 0.082 0.000 1.137 182 R CA 1.709 57.849 56.100 0.067 0.000 0.943 182 R CB -1.365 28.974 30.300 0.064 0.000 0.850 182 R HN 0.578 nan 8.270 nan 0.000 0.433 183 Y N 1.002 121.303 120.300 0.002 0.000 2.128 183 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 183 Y C 2.060 177.958 175.900 -0.003 0.000 1.154 183 Y CA 2.320 60.420 58.100 -0.000 0.000 1.149 183 Y CB -0.251 38.213 38.460 0.007 0.000 0.976 183 Y HN 0.261 nan 8.280 nan 0.000 0.505 184 Q N -0.547 119.388 119.800 0.225 0.000 2.124 184 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 184 Q C 2.513 178.505 176.000 -0.012 0.000 0.977 184 Q CA 1.156 57.029 55.803 0.116 0.000 0.850 184 Q CB -0.522 28.296 28.738 0.133 0.000 0.901 184 Q HN 0.674 nan 8.270 nan 0.000 0.429 185 G N 0.952 109.745 108.800 -0.011 0.000 2.418 185 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 185 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 185 G C 1.386 176.236 174.900 -0.083 0.000 1.158 185 G CA 0.550 45.629 45.100 -0.035 0.000 0.771 185 G HN 0.173 nan 8.290 nan 0.000 0.545 186 L N 0.168 121.310 121.223 -0.134 0.000 2.017 186 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 186 L C 3.017 179.757 176.870 -0.215 0.000 1.073 186 L CA 0.623 55.351 54.840 -0.185 0.000 0.745 186 L CB -0.645 41.271 42.059 -0.240 0.000 0.894 186 L HN 0.085 nan 8.230 nan 0.000 0.432 187 V N 0.211 119.946 119.914 -0.299 0.000 2.332 187 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 187 V C 2.742 178.765 176.094 -0.118 0.000 1.055 187 V CA 1.866 64.029 62.300 -0.230 0.000 1.038 187 V CB -0.942 30.748 31.823 -0.221 0.000 0.651 187 V HN 0.499 nan 8.190 nan 0.000 0.450 188 A N -1.364 121.403 122.820 -0.088 0.000 1.969 188 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 188 A C 2.230 179.781 177.584 -0.056 0.000 1.169 188 A CA 1.815 53.821 52.037 -0.053 0.000 0.635 188 A CB -0.431 18.549 19.000 -0.033 0.000 0.810 188 A HN 0.587 nan 8.150 nan 0.000 0.445 189 Q N -0.588 119.169 119.800 -0.072 0.000 2.046 189 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 189 Q C 2.008 177.967 176.000 -0.069 0.000 0.975 189 Q CA 1.464 57.227 55.803 -0.068 0.000 0.836 189 Q CB -0.210 28.479 28.738 -0.081 0.000 0.896 189 Q HN 0.734 nan 8.270 nan 0.000 0.428 190 I N 1.254 121.775 120.570 -0.083 0.000 2.163 190 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 190 I C 2.217 178.301 176.117 -0.054 0.000 1.085 190 I CA 1.199 62.455 61.300 -0.074 0.000 1.347 190 I CB -0.282 37.666 38.000 -0.087 0.000 1.044 190 I HN 0.217 nan 8.210 nan 0.000 0.408 191 E N 0.478 120.649 120.200 -0.048 0.000 2.051 191 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 191 E C 2.197 178.779 176.600 -0.030 0.000 0.991 191 E CA 1.188 57.568 56.400 -0.033 0.000 0.799 191 E CB -0.709 28.976 29.700 -0.026 0.000 0.748 191 E HN 0.352 nan 8.360 nan 0.000 0.449 192 L N 1.289 122.492 121.223 -0.033 0.000 2.042 192 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 192 L C 2.325 179.176 176.870 -0.032 0.000 1.076 192 L CA 1.264 56.086 54.840 -0.030 0.000 0.749 192 L CB -0.727 41.314 42.059 -0.030 0.000 0.893 192 L HN 0.113 nan 8.230 nan 0.000 0.432 193 L N -0.418 120.781 121.223 -0.039 0.000 2.017 193 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 193 L C 2.467 179.317 176.870 -0.033 0.000 1.073 193 L CA 1.842 56.657 54.840 -0.041 0.000 0.745 193 L CB -0.753 41.275 42.059 -0.052 0.000 0.894 193 L HN 0.229 nan 8.230 nan 0.000 0.432 194 K N -0.952 119.430 120.400 -0.030 0.000 2.097 194 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 194 K C 2.142 178.731 176.600 -0.018 0.000 1.049 194 K CA 1.827 58.101 56.287 -0.023 0.000 0.933 194 K CB -0.152 32.336 32.500 -0.020 0.000 0.717 194 K HN 0.483 nan 8.250 nan 0.000 0.442 195 Q N -0.210 119.579 119.800 -0.019 0.000 2.083 195 Q HA -0.069 4.271 4.340 -0.001 0.000 0.198 195 Q C 2.185 178.175 176.000 -0.016 0.000 0.969 195 Q CA 1.320 57.114 55.803 -0.015 0.000 0.838 195 Q CB -0.113 28.617 28.738 -0.014 0.000 0.900 195 Q HN 0.344 nan 8.270 nan 0.000 0.436 196 A N 0.955 123.763 122.820 -0.020 0.000 1.978 196 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 196 A C 2.103 179.674 177.584 -0.021 0.000 1.170 196 A CA 1.602 53.627 52.037 -0.021 0.000 0.636 196 A CB -0.552 18.433 19.000 -0.026 0.000 0.810 196 A HN 0.377 nan 8.150 nan 0.000 0.448 197 A N -1.040 121.767 122.820 -0.021 0.000 2.251 197 A HA 0.162 4.482 4.320 -0.001 0.000 0.209 197 A C 0.811 178.387 177.584 -0.012 0.000 1.187 197 A CA 0.750 52.776 52.037 -0.019 0.000 0.823 197 A CB -0.191 18.797 19.000 -0.019 0.000 0.846 197 A HN 0.307 nan 8.150 nan 0.000 0.486 198 D N 1.578 121.972 120.400 -0.010 0.000 2.638 198 D HA 0.175 4.815 4.640 -0.001 0.000 0.245 198 D C 0.446 176.743 176.300 -0.006 0.000 1.176 198 D CA 0.117 54.114 54.000 -0.006 0.000 0.996 198 D CB -0.152 40.645 40.800 -0.005 0.000 1.012 198 D HN 0.333 nan 8.370 nan 0.000 0.515 199 T N -0.272 114.278 114.554 -0.006 0.000 2.904 199 T HA 0.298 4.647 4.350 -0.001 0.000 0.290 199 T C -1.570 173.128 174.700 -0.004 0.000 1.018 199 T CA -1.392 60.703 62.100 -0.007 0.000 1.075 199 T CB 1.629 70.492 68.868 -0.009 0.000 0.986 199 T HN -0.092 nan 8.240 nan 0.000 0.523 200 P HA -0.102 nan 4.420 nan 0.000 0.215 200 P C 1.244 178.543 177.300 -0.001 0.000 1.157 200 P CA 1.183 64.282 63.100 -0.003 0.000 0.874 200 P CB 0.047 31.745 31.700 -0.003 0.000 0.790 201 E N -0.815 119.384 120.200 -0.002 0.000 2.110 201 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 201 E C 2.021 178.622 176.600 0.002 0.000 0.988 201 E CA 0.897 57.297 56.400 -0.001 0.000 0.804 201 E CB -0.847 28.852 29.700 -0.002 0.000 0.745 201 E HN 0.257 nan 8.360 nan 0.000 0.458 202 I N 0.478 121.049 120.570 0.002 0.000 2.315 202 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 202 I C 2.490 178.611 176.117 0.007 0.000 1.117 202 I CA 1.100 62.403 61.300 0.006 0.000 1.404 202 I CB -0.116 37.887 38.000 0.005 0.000 1.071 202 I HN 0.130 nan 8.210 nan 0.000 0.419 203 Q N 0.247 120.050 119.800 0.004 0.000 2.124 203 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 203 Q C 2.283 178.287 176.000 0.006 0.000 0.977 203 Q CA 1.533 57.339 55.803 0.005 0.000 0.850 203 Q CB 0.044 28.784 28.738 0.003 0.000 0.901 203 Q HN 0.445 nan 8.270 nan 0.000 0.429 204 Q N -0.296 119.507 119.800 0.005 0.000 2.049 204 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 204 Q C 2.073 178.077 176.000 0.006 0.000 0.971 204 Q CA 0.950 56.755 55.803 0.005 0.000 0.833 204 Q CB 0.055 28.794 28.738 0.003 0.000 0.896 204 Q HN 0.405 nan 8.270 nan 0.000 0.434 205 L N 0.431 121.658 121.223 0.006 0.000 2.046 205 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 205 L C 2.544 179.421 176.870 0.012 0.000 1.077 205 L CA 1.152 55.997 54.840 0.008 0.000 0.747 205 L CB -0.357 41.706 42.059 0.007 0.000 0.896 205 L HN 0.297 nan 8.230 nan 0.000 0.432 206 Q N -0.073 119.735 119.800 0.014 0.000 1.998 206 Q HA -0.354 3.985 4.340 -0.001 0.000 0.209 206 Q C 2.232 178.242 176.000 0.017 0.000 1.002 206 Q CA 2.621 58.434 55.803 0.017 0.000 0.858 206 Q CB -0.287 28.460 28.738 0.016 0.000 0.932 206 Q HN 0.638 nan 8.270 nan 0.000 0.416 207 Q N 0.234 120.042 119.800 0.013 0.000 2.135 207 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 207 Q C 1.700 177.707 176.000 0.013 0.000 0.981 207 Q CA 1.814 57.624 55.803 0.012 0.000 0.856 207 Q CB -0.323 28.421 28.738 0.009 0.000 0.902 207 Q HN 0.402 nan 8.270 nan 0.000 0.425 208 Q N 0.107 119.915 119.800 0.012 0.000 2.437 208 Q HA -0.041 4.299 4.340 -0.001 0.000 0.210 208 Q C 1.679 177.689 176.000 0.018 0.000 0.972 208 Q CA 1.174 56.984 55.803 0.012 0.000 0.903 208 Q CB 0.301 29.045 28.738 0.009 0.000 0.967 208 Q HN 0.317 nan 8.270 nan 0.000 0.486 209 V N -0.539 119.389 119.914 0.023 0.000 3.263 209 V HA 0.056 4.176 4.120 -0.001 0.000 0.248 209 V C 1.944 178.059 176.094 0.034 0.000 1.145 209 V CA 1.024 63.345 62.300 0.036 0.000 1.107 209 V CB 0.068 31.917 31.823 0.044 0.000 0.797 209 V HN 0.264 nan 8.190 nan 0.000 0.467 210 A N -0.196 122.640 122.820 0.026 0.000 1.972 210 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 210 A C 1.781 179.376 177.584 0.018 0.000 1.169 210 A CA 2.063 54.112 52.037 0.021 0.000 0.635 210 A CB -0.282 18.729 19.000 0.018 0.000 0.810 210 A HN 0.499 nan 8.150 nan 0.000 0.446 211 D N -1.162 119.248 120.400 0.017 0.000 2.407 211 D HA 0.089 4.729 4.640 -0.001 0.000 0.208 211 D C -0.478 175.831 176.300 0.015 0.000 1.083 211 D CA 0.261 54.269 54.000 0.014 0.000 0.844 211 D CB 0.053 40.859 40.800 0.011 0.000 0.967 211 D HN 0.457 nan 8.370 nan 0.000 0.506 212 N N 0.725 119.438 118.700 0.021 0.000 2.679 212 N HA 0.141 4.881 4.740 -0.001 0.000 0.302 212 N C -2.444 173.090 175.510 0.040 0.000 1.941 212 N CA -0.835 52.230 53.050 0.025 0.000 0.875 212 N CB 1.393 39.894 38.487 0.022 0.000 1.278 212 N HN -0.056 nan 8.380 nan 0.000 0.490 213 P HA 0.008 nan 4.420 nan 0.000 0.261 213 P C -0.296 177.029 177.300 0.041 0.000 1.650 213 P CA 0.682 63.806 63.100 0.039 0.000 0.846 213 P CB 0.262 31.970 31.700 0.013 0.000 1.758 214 Q N -1.927 117.922 119.800 0.083 0.000 1.892 214 Q HA 0.054 4.394 4.340 -0.001 0.000 0.200 214 Q C -0.126 175.970 176.000 0.160 0.000 0.726 214 Q CA -0.232 55.631 55.803 0.101 0.000 0.853 214 Q CB 0.345 29.105 28.738 0.037 0.000 1.211 214 Q HN 0.176 nan 8.270 nan 0.000 0.420 215 D N 1.264 121.731 120.400 0.110 0.000 2.374 215 D HA 0.277 4.916 4.640 -0.001 0.000 0.240 215 D C 0.793 177.081 176.300 -0.019 0.000 1.229 215 D CA 0.139 54.167 54.000 0.047 0.000 0.895 215 D CB 1.343 42.153 40.800 0.016 0.000 1.046 215 D HN 0.221 nan 8.370 nan 0.000 0.498 216 A N 4.150 126.915 122.820 -0.091 0.000 1.902 216 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 216 A C 2.109 179.497 177.584 -0.326 0.000 1.181 216 A CA 1.716 53.479 52.037 -0.457 0.000 0.623 216 A CB -0.431 18.415 19.000 -0.256 0.000 0.818 216 A HN 0.620 nan 8.150 nan 0.000 0.443 217 A N -0.609 122.119 122.820 -0.153 0.000 1.877 217 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 217 A C 2.052 179.587 177.584 -0.082 0.000 1.186 217 A CA 1.706 53.684 52.037 -0.098 0.000 0.620 217 A CB -0.593 18.373 19.000 -0.057 0.000 0.822 217 A HN 0.401 nan 8.150 nan 0.000 0.443 218 L N -0.306 120.877 121.223 -0.066 0.000 1.989 218 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 218 L C 2.996 179.839 176.870 -0.046 0.000 1.071 218 L CA 2.120 56.937 54.840 -0.039 0.000 0.749 218 L CB -0.904 41.146 42.059 -0.014 0.000 0.890 218 L HN 0.400 nan 8.230 nan 0.000 0.431 219 A N -1.986 120.784 122.820 -0.084 0.000 1.933 219 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 219 A C 2.318 179.856 177.584 -0.078 0.000 1.175 219 A CA 2.247 54.242 52.037 -0.070 0.000 0.628 219 A CB -0.937 17.998 19.000 -0.108 0.000 0.814 219 A HN 0.468 nan 8.150 nan 0.000 0.444 220 T N 0.058 114.539 114.554 -0.122 0.000 2.857 220 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 220 T C 2.048 176.731 174.700 -0.028 0.000 1.048 220 T CA 1.667 63.724 62.100 -0.073 0.000 1.139 220 T CB -0.218 68.596 68.868 -0.090 0.000 0.874 220 T HN 0.671 nan 8.240 nan 0.000 0.455 221 Q N 0.522 120.306 119.800 -0.027 0.000 2.046 221 Q HA -0.016 4.324 4.340 -0.001 0.000 0.200 221 Q C 2.312 178.314 176.000 0.004 0.000 0.975 221 Q CA 0.972 56.770 55.803 -0.008 0.000 0.836 221 Q CB -0.442 28.291 28.738 -0.009 0.000 0.896 221 Q HN 0.295 nan 8.270 nan 0.000 0.428 222 L N 1.231 122.455 121.223 0.002 0.000 1.978 222 L HA -0.246 4.093 4.340 -0.001 0.000 0.218 222 L C 2.249 179.133 176.870 0.023 0.000 1.075 222 L CA 2.418 57.266 54.840 0.013 0.000 0.767 222 L CB -1.093 40.975 42.059 0.015 0.000 0.890 222 L HN 0.189 nan 8.230 nan 0.000 0.434 223 A N -0.745 122.088 122.820 0.023 0.000 1.927 223 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 223 A C 2.286 179.900 177.584 0.049 0.000 1.185 223 A CA 2.222 54.279 52.037 0.032 0.000 0.639 223 A CB -1.173 17.843 19.000 0.027 0.000 0.820 223 A HN 0.561 nan 8.150 nan 0.000 0.451 224 L N -0.721 120.529 121.223 0.045 0.000 2.083 224 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 224 L C 2.380 179.301 176.870 0.084 0.000 1.083 224 L CA 2.145 57.031 54.840 0.077 0.000 0.752 224 L CB -0.632 41.456 42.059 0.048 0.000 0.899 224 L HN 0.365 nan 8.230 nan 0.000 0.433 225 Q N -0.517 119.310 119.800 0.045 0.000 2.079 225 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 225 Q C 2.382 178.398 176.000 0.027 0.000 0.974 225 Q CA 1.670 57.488 55.803 0.026 0.000 0.840 225 Q CB -0.423 28.324 28.738 0.015 0.000 0.898 225 Q HN 0.535 nan 8.270 nan 0.000 0.430 226 L N -0.042 121.207 121.223 0.043 0.000 2.042 226 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 226 L C 2.531 179.441 176.870 0.066 0.000 1.076 226 L CA 1.535 56.401 54.840 0.043 0.000 0.749 226 L CB -0.591 41.495 42.059 0.045 0.000 0.893 226 L HN 0.294 nan 8.230 nan 0.000 0.432 227 H N -0.126 118.931 119.070 -0.021 0.000 2.387 227 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 227 H C 2.278 177.592 175.328 -0.024 0.000 1.099 227 H CA 1.520 57.551 56.048 -0.028 0.000 1.315 227 H CB 0.051 29.793 29.762 -0.033 0.000 1.380 227 H HN 0.190 nan 8.280 nan 0.000 0.513 228 Q N -0.014 119.715 119.800 -0.118 0.000 2.133 228 Q HA -0.100 4.239 4.340 -0.001 0.000 0.208 228 Q C 2.201 178.111 176.000 -0.150 0.000 0.991 228 Q CA 1.846 57.546 55.803 -0.171 0.000 0.867 228 Q CB -0.659 28.035 28.738 -0.073 0.000 0.911 228 Q HN 0.626 nan 8.270 nan 0.000 0.417 229 V N -4.617 115.244 119.914 -0.088 0.000 3.376 229 V HA 0.576 4.696 4.120 -0.001 0.000 0.313 229 V C 0.967 177.029 176.094 -0.053 0.000 1.393 229 V CA 0.558 62.819 62.300 -0.065 0.000 1.125 229 V CB 0.110 31.910 31.823 -0.038 0.000 1.037 229 V HN 0.329 nan 8.190 nan 0.000 0.440 230 G N 1.482 110.248 108.800 -0.057 0.000 2.132 230 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.234 230 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.234 230 G C 0.328 175.232 174.900 0.008 0.000 0.989 230 G CA 0.233 45.319 45.100 -0.022 0.000 0.676 230 G HN 0.591 nan 8.290 nan 0.000 0.522 231 R N 0.656 121.167 120.500 0.018 0.000 4.071 231 R HA 0.257 4.597 4.340 -0.001 0.000 0.220 231 R C 1.221 177.543 176.300 0.037 0.000 1.614 231 R CA -0.418 55.696 56.100 0.022 0.000 1.505 231 R CB -0.104 30.206 30.300 0.018 0.000 1.384 231 R HN 0.226 nan 8.270 nan 0.000 0.758 232 N N 1.055 119.778 118.700 0.039 0.000 2.290 232 N HA -0.158 4.582 4.740 -0.001 0.000 0.179 232 N C 1.490 176.994 175.510 -0.010 0.000 1.016 232 N CA 0.928 53.995 53.050 0.029 0.000 0.871 232 N CB 0.296 38.807 38.487 0.041 0.000 0.987 232 N HN 0.514 nan 8.380 nan 0.000 0.431 233 E N 1.462 121.675 120.200 0.022 0.000 2.051 233 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 233 E C 1.419 178.047 176.600 0.047 0.000 0.991 233 E CA 1.194 57.626 56.400 0.053 0.000 0.799 233 E CB 0.121 29.871 29.700 0.082 0.000 0.748 233 E HN 0.328 nan 8.360 nan 0.000 0.449 234 E N 0.129 120.355 120.200 0.044 0.000 2.058 234 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 234 E C 2.037 178.661 176.600 0.039 0.000 0.997 234 E CA 1.165 57.594 56.400 0.049 0.000 0.801 234 E CB -0.209 29.516 29.700 0.042 0.000 0.746 234 E HN 0.397 nan 8.360 nan 0.000 0.450 235 A N 0.846 123.677 122.820 0.019 0.000 1.908 235 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 235 A C 2.170 179.744 177.584 -0.017 0.000 1.181 235 A CA 1.176 53.218 52.037 0.010 0.000 0.627 235 A CB -0.584 18.420 19.000 0.006 0.000 0.818 235 A HN 0.142 nan 8.150 nan 0.000 0.445 236 L N -1.219 119.935 121.223 -0.115 0.000 2.044 236 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 236 L C 2.692 179.497 176.870 -0.108 0.000 1.075 236 L CA 1.537 56.218 54.840 -0.266 0.000 0.747 236 L CB -0.436 41.159 42.059 -0.773 0.000 0.903 236 L HN 0.366 nan 8.230 nan 0.000 0.435 237 E N 0.579 120.778 120.200 -0.000 0.000 2.110 237 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 237 E C 1.960 178.685 176.600 0.209 0.000 0.988 237 E CA 1.209 57.734 56.400 0.209 0.000 0.804 237 E CB -0.249 29.591 29.700 0.234 0.000 0.745 237 E HN 0.246 nan 8.360 nan 0.000 0.458 238 L N -0.108 121.204 121.223 0.148 0.000 2.027 238 L HA -0.049 4.291 4.340 -0.001 0.000 0.206 238 L C 2.132 179.122 176.870 0.200 0.000 1.074 238 L CA 1.534 56.470 54.840 0.159 0.000 0.745 238 L CB -0.500 41.633 42.059 0.123 0.000 0.898 238 L HN 0.214 nan 8.230 nan 0.000 0.433 239 L N -1.791 119.540 121.223 0.181 0.000 2.083 239 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 239 L C 2.368 179.310 176.870 0.120 0.000 1.083 239 L CA 1.222 56.169 54.840 0.178 0.000 0.752 239 L CB -0.670 41.559 42.059 0.283 0.000 0.899 239 L HN 0.235 nan 8.230 nan 0.000 0.433 240 F N 0.008 119.959 119.950 0.001 0.000 2.206 240 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 240 F C 2.713 178.495 175.800 -0.030 0.000 1.090 240 F CA 1.232 59.178 58.000 -0.090 0.000 1.323 240 F CB -0.243 38.830 39.000 0.121 0.000 1.028 240 F HN -0.090 nan 8.300 nan 0.000 0.492 241 S N -0.838 114.917 115.700 0.092 0.000 2.380 241 S HA -0.266 4.203 4.470 -0.001 0.000 0.229 241 S C 2.081 176.574 174.600 -0.180 0.000 1.043 241 S CA 1.581 59.754 58.200 -0.045 0.000 1.038 241 S CB -0.514 62.676 63.200 -0.016 0.000 0.872 241 S HN 0.496 nan 8.310 nan 0.000 0.456 242 H N -0.004 118.991 119.070 -0.125 0.000 2.403 242 H HA 0.146 4.702 4.556 -0.001 0.000 0.298 242 H C 2.102 177.301 175.328 -0.215 0.000 1.059 242 H CA 0.941 56.908 56.048 -0.135 0.000 1.363 242 H CB -0.148 29.560 29.762 -0.091 0.000 1.410 242 H HN 0.330 nan 8.280 nan 0.000 0.528 243 L N 0.245 121.339 121.223 -0.215 0.000 2.141 243 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 243 L C 2.554 179.172 176.870 -0.420 0.000 1.094 243 L CA 0.745 55.370 54.840 -0.358 0.000 0.763 243 L CB -0.223 41.518 42.059 -0.530 0.000 0.908 243 L HN 0.102 nan 8.230 nan 0.000 0.437 244 R N 0.119 120.309 120.500 -0.516 0.000 2.241 244 R HA -0.144 4.195 4.340 -0.001 0.000 0.224 244 R C 1.900 178.057 176.300 -0.238 0.000 1.101 244 R CA 0.995 56.852 56.100 -0.405 0.000 0.995 244 R CB 0.002 30.082 30.300 -0.365 0.000 0.870 244 R HN 0.435 nan 8.270 nan 0.000 0.463 245 K N -1.013 119.266 120.400 -0.202 0.000 2.262 245 K HA 0.036 4.355 4.320 -0.001 0.000 0.200 245 K C 0.067 176.601 176.600 -0.111 0.000 1.058 245 K CA 0.372 56.576 56.287 -0.139 0.000 0.974 245 K CB 0.493 32.914 32.500 -0.131 0.000 0.910 245 K HN -0.094 nan 8.250 nan 0.000 0.484 246 D N -0.247 120.089 120.400 -0.107 0.000 2.891 246 D HA 0.151 4.791 4.640 -0.001 0.000 0.224 246 D C 0.235 176.470 176.300 -0.108 0.000 1.321 246 D CA -0.339 53.608 54.000 -0.089 0.000 0.929 246 D CB 1.436 42.206 40.800 -0.050 0.000 1.551 246 D HN -0.101 nan 8.370 nan 0.000 0.574 247 L N 1.902 123.051 121.223 -0.123 0.000 2.376 247 L HA 0.004 4.344 4.340 -0.001 0.000 0.219 247 L C 1.756 178.569 176.870 -0.094 0.000 1.133 247 L CA 1.033 55.792 54.840 -0.135 0.000 0.816 247 L CB -0.269 41.700 42.059 -0.149 0.000 0.933 247 L HN 0.427 nan 8.230 nan 0.000 0.449 248 T N -0.714 113.797 114.554 -0.071 0.000 3.113 248 T HA 0.239 4.588 4.350 -0.001 0.000 0.256 248 T C 1.078 175.750 174.700 -0.046 0.000 1.131 248 T CA 0.260 62.330 62.100 -0.051 0.000 1.074 248 T CB -0.225 68.618 68.868 -0.041 0.000 0.944 248 T HN 0.315 nan 8.240 nan 0.000 0.516 249 A N 1.370 124.161 122.820 -0.049 0.000 2.615 249 A HA 0.319 4.638 4.320 -0.001 0.000 0.240 249 A C 1.488 179.038 177.584 -0.056 0.000 1.003 249 A CA 0.396 52.409 52.037 -0.040 0.000 0.778 249 A CB -1.022 17.963 19.000 -0.025 0.000 0.907 249 A HN 1.526 nan 8.150 nan 0.000 0.507 250 A N 2.711 125.496 122.820 -0.057 0.000 2.704 250 A HA -0.151 4.168 4.320 -0.001 0.000 0.299 250 A C 0.636 178.195 177.584 -0.042 0.000 1.507 250 A CA 1.515 53.516 52.037 -0.059 0.000 0.776 250 A CB -2.228 16.717 19.000 -0.092 0.000 1.027 250 A HN 1.900 nan 8.150 nan 0.000 0.475 251 E N -3.228 116.952 120.200 -0.033 0.000 2.271 251 E HA -0.189 4.160 4.350 -0.001 0.000 0.223 251 E C 1.241 177.827 176.600 -0.023 0.000 1.223 251 E CA 1.144 57.529 56.400 -0.025 0.000 0.704 251 E CB -1.976 27.712 29.700 -0.020 0.000 1.194 251 E HN 2.444 nan 8.360 nan 0.000 0.375 252 G N 0.346 109.130 108.800 -0.027 0.000 2.196 252 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.268 252 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.268 252 G C 0.749 175.641 174.900 -0.013 0.000 0.975 252 G CA 1.101 46.189 45.100 -0.021 0.000 0.648 252 G HN 0.417 nan 8.290 nan 0.000 0.538 253 Q N 0.166 119.954 119.800 -0.020 0.000 2.172 253 Q HA 0.084 4.424 4.340 -0.001 0.000 0.200 253 Q C 2.714 178.708 176.000 -0.010 0.000 0.964 253 Q CA 2.273 58.068 55.803 -0.013 0.000 0.855 253 Q CB -0.525 28.201 28.738 -0.020 0.000 0.918 253 Q HN 0.558 nan 8.270 nan 0.000 0.444 254 T N 0.110 114.646 114.554 -0.030 0.000 2.635 254 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 254 T C 1.694 176.412 174.700 0.030 0.000 1.040 254 T CA 1.679 63.764 62.100 -0.025 0.000 1.156 254 T CB -0.259 68.567 68.868 -0.071 0.000 0.863 254 T HN 0.313 nan 8.240 nan 0.000 0.430 255 R N 0.954 121.460 120.500 0.010 0.000 2.092 255 R HA -0.017 4.323 4.340 -0.001 0.000 0.231 255 R C 2.515 178.884 176.300 0.115 0.000 1.119 255 R CA 1.305 57.433 56.100 0.046 0.000 0.970 255 R CB -0.108 30.190 30.300 -0.003 0.000 0.864 255 R HN 0.326 nan 8.270 nan 0.000 0.440 256 K N -0.553 119.887 120.400 0.066 0.000 2.103 256 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 256 K C 1.481 178.114 176.600 0.055 0.000 1.052 256 K CA 1.654 57.975 56.287 0.057 0.000 0.945 256 K CB 0.106 32.624 32.500 0.031 0.000 0.722 256 K HN 0.091 nan 8.250 nan 0.000 0.443 257 T N 0.740 115.326 114.554 0.054 0.000 2.812 257 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 257 T C 1.327 176.037 174.700 0.016 0.000 1.042 257 T CA 1.042 63.155 62.100 0.022 0.000 1.140 257 T CB -0.313 68.566 68.868 0.017 0.000 0.870 257 T HN 0.267 nan 8.240 nan 0.000 0.445 258 F N 1.921 121.833 119.950 -0.063 0.000 2.069 258 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 258 F C 2.563 178.327 175.800 -0.060 0.000 1.113 258 F CA 1.538 59.499 58.000 -0.065 0.000 1.214 258 F CB -0.189 38.805 39.000 -0.009 0.000 0.978 258 F HN 0.112 nan 8.300 nan 0.000 0.474 259 Q N -0.253 119.624 119.800 0.128 0.000 2.172 259 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 259 Q C 2.043 178.012 176.000 -0.053 0.000 0.964 259 Q CA 1.525 57.349 55.803 0.034 0.000 0.855 259 Q CB -0.195 28.620 28.738 0.128 0.000 0.918 259 Q HN 0.571 nan 8.270 nan 0.000 0.444 260 E N 0.660 120.827 120.200 -0.055 0.000 2.077 260 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 260 E C 1.893 178.385 176.600 -0.180 0.000 0.989 260 E CA 0.916 57.267 56.400 -0.081 0.000 0.800 260 E CB -0.038 29.636 29.700 -0.044 0.000 0.746 260 E HN 0.347 nan 8.360 nan 0.000 0.452 261 I N 0.915 121.294 120.570 -0.320 0.000 2.179 261 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 261 I C 2.293 178.222 176.117 -0.313 0.000 1.088 261 I CA 0.984 61.987 61.300 -0.495 0.000 1.357 261 I CB -0.237 37.398 38.000 -0.609 0.000 1.051 261 I HN 0.118 nan 8.210 nan 0.000 0.409 262 L N 0.562 121.590 121.223 -0.325 0.000 2.079 262 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 262 L C 2.886 179.687 176.870 -0.116 0.000 1.081 262 L CA 1.357 56.059 54.840 -0.230 0.000 0.752 262 L CB -0.850 41.061 42.059 -0.247 0.000 0.896 262 L HN 0.269 nan 8.230 nan 0.000 0.433 263 A N 0.242 123.007 122.820 -0.091 0.000 1.883 263 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 263 A C 2.560 180.128 177.584 -0.026 0.000 1.186 263 A CA 1.924 53.937 52.037 -0.039 0.000 0.624 263 A CB -0.789 18.198 19.000 -0.022 0.000 0.822 263 A HN 0.407 nan 8.150 nan 0.000 0.444 264 A N -0.483 122.320 122.820 -0.028 0.000 1.933 264 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 264 A C 2.102 179.698 177.584 0.020 0.000 1.175 264 A CA 1.519 53.570 52.037 0.023 0.000 0.628 264 A CB -0.565 18.499 19.000 0.106 0.000 0.814 264 A HN 0.486 nan 8.150 nan 0.000 0.444 265 L N -1.208 120.009 121.223 -0.010 0.000 2.395 265 L HA 0.171 4.511 4.340 -0.001 0.000 0.218 265 L C 1.467 178.332 176.870 -0.007 0.000 1.130 265 L CA 0.335 55.171 54.840 -0.007 0.000 0.826 265 L CB -1.065 40.976 42.059 -0.031 0.000 0.941 265 L HN 0.647 nan 8.230 nan 0.000 0.451 266 G N 0.213 109.006 108.800 -0.012 0.000 2.888 266 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.441 266 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.441 266 G C 0.734 175.630 174.900 -0.007 0.000 1.461 266 G CA 0.030 45.126 45.100 -0.007 0.000 0.897 266 G HN 0.292 nan 8.290 nan 0.000 0.547 267 T N -2.682 111.869 114.554 -0.005 0.000 2.929 267 T HA 0.147 4.496 4.350 -0.001 0.000 0.271 267 T C 2.152 176.849 174.700 -0.005 0.000 1.085 267 T CA 1.848 63.945 62.100 -0.005 0.000 1.125 267 T CB -0.095 68.770 68.868 -0.005 0.000 0.874 267 T HN 1.950 nan 8.240 nan 0.000 0.494 268 G N 0.375 109.174 108.800 -0.003 0.000 3.371 268 G HA2 0.166 4.126 3.960 -0.001 0.000 0.248 268 G HA3 0.166 4.126 3.960 -0.001 0.000 0.248 268 G C -0.206 174.694 174.900 0.001 0.000 1.161 268 G CA -0.367 44.732 45.100 -0.001 0.000 0.796 268 G HN 0.490 nan 8.290 nan 0.000 0.539 269 D N 0.668 121.068 120.400 -0.001 0.000 2.414 269 D HA 0.455 5.094 4.640 -0.001 0.000 0.232 269 D C 1.400 177.700 176.300 0.001 0.000 1.070 269 D CA -0.233 53.768 54.000 0.001 0.000 0.839 269 D CB 1.787 42.587 40.800 -0.000 0.000 1.079 269 D HN 0.005 nan 8.370 nan 0.000 0.521 270 A N 4.096 126.916 122.820 0.000 0.000 1.958 270 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 270 A C 1.899 179.479 177.584 -0.006 0.000 1.178 270 A CA 1.167 53.200 52.037 -0.006 0.000 0.642 270 A CB -0.308 18.689 19.000 -0.006 0.000 0.816 270 A HN 0.600 nan 8.150 nan 0.000 0.453 271 L N -0.387 120.844 121.223 0.013 0.000 2.005 271 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 271 L C 2.715 179.639 176.870 0.091 0.000 1.072 271 L CA 2.370 57.240 54.840 0.051 0.000 0.744 271 L CB -1.069 41.027 42.059 0.062 0.000 0.895 271 L HN 0.337 nan 8.230 nan 0.000 0.433 272 A N -1.525 121.320 122.820 0.042 0.000 1.940 272 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 272 A C 2.549 180.150 177.584 0.028 0.000 1.176 272 A CA 2.116 54.164 52.037 0.018 0.000 0.631 272 A CB -1.115 17.872 19.000 -0.022 0.000 0.814 272 A HN 0.585 nan 8.150 nan 0.000 0.446 273 S N -0.725 114.980 115.700 0.007 0.000 2.395 273 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 273 S C 2.078 176.666 174.600 -0.020 0.000 1.027 273 S CA 1.572 59.770 58.200 -0.003 0.000 0.965 273 S CB -0.327 62.867 63.200 -0.011 0.000 0.812 273 S HN 0.583 nan 8.310 nan 0.000 0.482 274 K N -0.740 119.624 120.400 -0.060 0.000 2.044 274 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 274 K C 1.728 178.212 176.600 -0.194 0.000 1.049 274 K CA 1.999 58.191 56.287 -0.158 0.000 0.927 274 K CB -0.354 31.992 32.500 -0.257 0.000 0.713 274 K HN 0.496 nan 8.250 nan 0.000 0.443 275 Y N 0.437 120.683 120.300 -0.089 0.000 2.420 275 Y HA 0.032 4.582 4.550 -0.001 0.000 0.292 275 Y C 2.332 178.244 175.900 0.020 0.000 1.119 275 Y CA 0.793 58.828 58.100 -0.107 0.000 1.229 275 Y CB 0.076 38.454 38.460 -0.137 0.000 1.026 275 Y HN 0.043 nan 8.280 nan 0.000 0.554 276 R N -0.139 120.458 120.500 0.163 0.000 2.083 276 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 276 R C 2.269 178.686 176.300 0.196 0.000 1.137 276 R CA 1.710 57.916 56.100 0.175 0.000 0.951 276 R CB -0.188 30.170 30.300 0.097 0.000 0.851 276 R HN 0.294 nan 8.270 nan 0.000 0.434 277 R N 0.307 120.874 120.500 0.113 0.000 2.090 277 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 277 R C 2.322 178.718 176.300 0.160 0.000 1.110 277 R CA 1.214 57.387 56.100 0.122 0.000 0.973 277 R CB -0.161 30.165 30.300 0.044 0.000 0.869 277 R HN 0.403 nan 8.270 nan 0.000 0.440 278 Q N 0.541 120.387 119.800 0.078 0.000 2.124 278 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 278 Q C 2.150 178.338 176.000 0.312 0.000 0.977 278 Q CA 1.103 56.969 55.803 0.106 0.000 0.850 278 Q CB -0.151 28.456 28.738 -0.218 0.000 0.901 278 Q HN 0.161 nan 8.270 nan 0.000 0.429 279 L N -0.356 121.077 121.223 0.350 0.000 2.046 279 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 279 L C 2.169 179.208 176.870 0.282 0.000 1.077 279 L CA 1.695 56.783 54.840 0.414 0.000 0.747 279 L CB -0.568 41.789 42.059 0.495 0.000 0.896 279 L HN 0.172 nan 8.230 nan 0.000 0.432 280 Y N -0.009 120.421 120.300 0.217 0.000 2.181 280 Y HA -0.238 4.312 4.550 -0.001 0.000 0.288 280 Y C 2.381 178.419 175.900 0.230 0.000 1.146 280 Y CA 1.861 60.123 58.100 0.270 0.000 1.164 280 Y CB -0.458 38.150 38.460 0.247 0.000 0.982 280 Y HN 0.269 nan 8.280 nan 0.000 0.515 281 A N -0.451 122.535 122.820 0.277 0.000 1.930 281 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 281 A C 2.125 179.744 177.584 0.059 0.000 1.175 281 A CA 1.591 53.731 52.037 0.171 0.000 0.627 281 A CB -1.068 18.041 19.000 0.181 0.000 0.815 281 A HN 0.529 nan 8.150 nan 0.000 0.443 282 L N -0.577 120.686 121.223 0.067 0.000 2.156 282 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 282 L C 2.118 178.879 176.870 -0.182 0.000 1.095 282 L CA 1.434 56.255 54.840 -0.030 0.000 0.770 282 L CB -0.222 41.840 42.059 0.004 0.000 0.914 282 L HN 0.373 nan 8.230 nan 0.000 0.439 283 L N -2.155 118.870 121.223 -0.331 0.000 2.162 283 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 283 L C 0.321 176.691 176.870 -0.833 0.000 1.086 283 L CA 0.323 54.743 54.840 -0.700 0.000 0.778 283 L CB -0.165 41.237 42.059 -1.094 0.000 0.928 283 L HN 0.161 nan 8.230 nan 0.000 0.446 284 Y N 0.000 120.141 120.300 -0.265 0.000 2.660 284 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 284 Y CA 0.000 57.936 58.100 -0.273 0.000 1.940 284 Y CB 0.000 38.136 38.460 -0.541 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758