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 2rce_1_G DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNXXX XXXXXXXLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDKXXDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGR 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.004 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 1.113 121.597 120.400 0.140 0.000 2.421 38 D HA 0.337 4.977 4.640 -0.001 0.000 0.254 38 D C 0.155 176.554 176.300 0.163 0.000 1.238 38 D CA 0.033 54.064 54.000 0.052 0.000 0.919 38 D CB 1.661 42.461 40.800 -0.000 0.000 1.152 38 D HN 0.757 nan 8.370 nan 0.000 0.552 39 S N 0.933 116.776 115.700 0.238 0.000 2.603 39 S HA -0.058 4.412 4.470 -0.001 0.000 0.220 39 S C 1.488 176.143 174.600 0.091 0.000 0.967 39 S CA 0.113 58.426 58.200 0.188 0.000 0.920 39 S CB -0.192 63.150 63.200 0.235 0.000 0.773 39 S HN 0.397 nan 8.310 nan 0.000 0.529 40 T N 2.581 117.172 114.554 0.063 0.000 2.737 40 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 40 T C 1.047 175.763 174.700 0.027 0.000 1.040 40 T CA 1.739 63.859 62.100 0.034 0.000 1.142 40 T CB -0.392 68.486 68.868 0.018 0.000 0.861 40 T HN 0.488 nan 8.240 nan 0.000 0.456 41 D N 0.871 121.288 120.400 0.029 0.000 2.350 41 D HA 0.103 4.743 4.640 -0.001 0.000 0.213 41 D C 0.672 176.982 176.300 0.017 0.000 1.031 41 D CA 0.215 54.227 54.000 0.020 0.000 0.861 41 D CB 0.165 40.976 40.800 0.018 0.000 0.926 41 D HN 0.575 nan 8.370 nan 0.000 0.520 42 E N 0.431 120.645 120.200 0.023 0.000 2.349 42 E HA 0.238 4.588 4.350 -0.001 0.000 0.262 42 E C -0.255 176.346 176.600 0.002 0.000 1.088 42 E CA 0.110 56.517 56.400 0.012 0.000 0.899 42 E CB 1.037 30.746 29.700 0.015 0.000 1.044 42 E HN -0.190 nan 8.360 nan 0.000 0.420 43 T N 3.378 117.926 114.554 -0.010 0.000 2.770 43 T HA 0.313 4.663 4.350 -0.001 0.000 0.283 43 T C -2.210 172.470 174.700 -0.033 0.000 0.988 43 T CA -1.482 60.606 62.100 -0.020 0.000 0.957 43 T CB 0.906 69.760 68.868 -0.023 0.000 0.930 43 T HN 0.258 nan 8.240 nan 0.000 0.443 44 P HA 0.352 nan 4.420 nan 0.000 0.265 44 P C -0.479 176.772 177.300 -0.082 0.000 1.193 44 P CA -0.474 62.596 63.100 -0.049 0.000 0.765 44 P CB 0.256 31.934 31.700 -0.038 0.000 0.823 45 A N 2.335 125.093 122.820 -0.104 0.000 2.520 45 A HA 0.427 4.747 4.320 -0.001 0.000 0.245 45 A C 0.461 177.897 177.584 -0.247 0.000 1.072 45 A CA 0.472 52.405 52.037 -0.174 0.000 0.761 45 A CB -0.290 18.614 19.000 -0.161 0.000 1.004 45 A HN 0.485 nan 8.150 nan 0.000 0.499 46 S N 1.112 116.591 115.700 -0.367 0.000 2.535 46 S HA 0.543 5.013 4.470 -0.001 0.000 0.272 46 S C -0.936 173.361 174.600 -0.504 0.000 1.149 46 S CA -0.507 57.480 58.200 -0.355 0.000 0.888 46 S CB 0.635 63.745 63.200 -0.150 0.000 1.110 46 S HN 0.538 nan 8.310 nan 0.000 0.463 47 Y N 3.133 123.433 120.300 -0.000 0.000 2.708 47 Y HA 0.355 4.905 4.550 -0.000 0.000 0.287 47 Y C 1.984 177.883 175.900 -0.001 0.000 1.145 47 Y CA -0.402 57.697 58.100 -0.001 0.000 1.249 47 Y CB -0.063 38.396 38.460 -0.002 0.000 1.152 47 Y HN 0.713 nan 8.280 nan 0.000 0.532 48 N N 0.818 119.555 118.700 0.061 0.000 2.166 48 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 48 N C 1.920 177.457 175.510 0.045 0.000 1.019 48 N CA 0.951 54.029 53.050 0.046 0.000 0.856 48 N CB 0.055 38.551 38.487 0.015 0.000 0.993 48 N HN 0.450 nan 8.380 nan 0.000 0.426 49 L N 1.635 122.883 121.223 0.042 0.000 2.042 49 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 49 L C 2.388 179.283 176.870 0.041 0.000 1.076 49 L CA 1.988 56.850 54.840 0.036 0.000 0.749 49 L CB -0.989 41.089 42.059 0.031 0.000 0.893 49 L HN 0.194 nan 8.230 nan 0.000 0.432 50 A N -1.452 121.407 122.820 0.065 0.000 1.930 50 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 50 A C 2.245 179.849 177.584 0.033 0.000 1.175 50 A CA 1.767 53.832 52.037 0.046 0.000 0.627 50 A CB -0.979 18.054 19.000 0.056 0.000 0.815 50 A HN 0.316 nan 8.150 nan 0.000 0.443 51 V N 0.173 120.115 119.914 0.047 0.000 2.261 51 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 51 V C 2.616 178.724 176.094 0.024 0.000 1.047 51 V CA 2.226 64.546 62.300 0.034 0.000 1.015 51 V CB -0.846 31.003 31.823 0.043 0.000 0.642 51 V HN 0.527 nan 8.190 nan 0.000 0.446 52 R N -0.236 120.278 120.500 0.024 0.000 2.105 52 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 52 R C 2.517 178.825 176.300 0.013 0.000 1.135 52 R CA 1.597 57.708 56.100 0.018 0.000 0.967 52 R CB -0.346 29.964 30.300 0.016 0.000 0.861 52 R HN 0.501 nan 8.270 nan 0.000 0.442 53 R N -0.345 120.161 120.500 0.011 0.000 2.075 53 R HA 0.020 4.359 4.340 -0.001 0.000 0.226 53 R C 2.101 178.400 176.300 -0.001 0.000 1.114 53 R CA 1.320 57.422 56.100 0.003 0.000 0.972 53 R CB -0.016 30.284 30.300 -0.001 0.000 0.869 53 R HN 0.176 nan 8.270 nan 0.000 0.437 54 A N 0.334 123.154 122.820 -0.001 0.000 1.993 54 A HA 0.267 4.587 4.320 -0.001 0.000 0.207 54 A C 2.134 179.717 177.584 -0.001 0.000 1.224 54 A CA 0.615 52.647 52.037 -0.008 0.000 0.749 54 A CB -0.152 18.838 19.000 -0.016 0.000 0.884 54 A HN 0.280 nan 8.150 nan 0.000 0.467 55 A N 0.809 123.632 122.820 0.005 0.000 1.933 55 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 55 A C -0.020 177.571 177.584 0.013 0.000 1.175 55 A CA 1.770 53.812 52.037 0.009 0.000 0.628 55 A CB -1.574 17.435 19.000 0.014 0.000 0.814 55 A HN 0.415 nan 8.150 nan 0.000 0.444 56 P HA -0.110 nan 4.420 nan 0.000 0.219 56 P C 1.274 178.587 177.300 0.022 0.000 1.146 56 P CA 1.739 64.852 63.100 0.021 0.000 0.808 56 P CB -0.018 31.694 31.700 0.020 0.000 0.779 57 A N -1.400 121.428 122.820 0.014 0.000 2.251 57 A HA 0.130 4.449 4.320 -0.001 0.000 0.209 57 A C 0.738 178.327 177.584 0.009 0.000 1.187 57 A CA 0.278 52.321 52.037 0.011 0.000 0.823 57 A CB -0.361 18.641 19.000 0.004 0.000 0.846 57 A HN 0.014 nan 8.150 nan 0.000 0.486 58 V N 1.754 121.672 119.914 0.007 0.000 2.383 58 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 58 V C 0.180 176.277 176.094 0.004 0.000 1.036 58 V CA -0.501 61.799 62.300 -0.000 0.000 0.889 58 V CB 0.942 32.761 31.823 -0.007 0.000 0.985 58 V HN 0.326 nan 8.190 nan 0.000 0.459 59 V N 2.491 122.404 119.914 -0.002 0.000 2.850 59 V HA 0.703 4.823 4.120 -0.001 0.000 0.315 59 V C -0.284 175.789 176.094 -0.036 0.000 1.064 59 V CA -1.039 61.266 62.300 0.009 0.000 0.979 59 V CB 2.094 33.936 31.823 0.032 0.000 1.039 59 V HN 0.725 nan 8.190 nan 0.000 0.452 60 N N 1.492 120.171 118.700 -0.035 0.000 2.426 60 N HA 0.552 5.292 4.740 -0.001 0.000 0.275 60 N C -0.699 174.650 175.510 -0.267 0.000 1.019 60 N CA -0.257 52.682 53.050 -0.185 0.000 0.941 60 N CB 1.671 40.074 38.487 -0.141 0.000 1.123 60 N HN 0.656 nan 8.380 nan 0.000 0.486 61 V N 3.126 122.806 119.914 -0.391 0.000 2.435 61 V HA 0.387 4.507 4.120 -0.001 0.000 0.290 61 V C -0.798 175.026 176.094 -0.449 0.000 1.030 61 V CA -0.609 61.528 62.300 -0.272 0.000 0.881 61 V CB 0.201 31.929 31.823 -0.159 0.000 0.983 61 V HN 0.481 nan 8.190 nan 0.000 0.445 62 Y N 3.291 123.591 120.300 -0.001 0.000 2.376 62 Y HA 0.506 5.056 4.550 -0.001 0.000 0.340 62 Y C 0.374 176.277 175.900 0.006 0.000 0.965 62 Y CA -0.553 57.550 58.100 0.004 0.000 1.078 62 Y CB 1.721 40.187 38.460 0.009 0.000 1.193 62 Y HN 0.639 nan 8.280 nan 0.000 0.452 75 E N 0.828 121.034 120.200 0.009 0.000 2.277 75 E HA 0.589 4.939 4.350 -0.001 0.000 0.266 75 E C -1.184 175.435 176.600 0.032 0.000 0.901 75 E CA -0.747 55.662 56.400 0.015 0.000 0.782 75 E CB 2.399 32.111 29.700 0.020 0.000 1.228 75 E HN 0.073 nan 8.360 nan 0.000 0.424 76 I N 3.453 124.050 120.570 0.045 0.000 2.395 76 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 76 I C 1.241 177.412 176.117 0.090 0.000 1.023 76 I CA -0.069 61.282 61.300 0.085 0.000 1.350 76 I CB 1.096 39.178 38.000 0.135 0.000 1.409 76 I HN 0.521 nan 8.210 nan 0.000 0.507 77 R N 2.458 123.012 120.500 0.089 0.000 2.103 77 R HA 0.205 4.544 4.340 -0.001 0.000 0.212 77 R C -0.086 176.273 176.300 0.099 0.000 1.107 77 R CA 0.704 56.852 56.100 0.080 0.000 1.025 77 R CB 0.254 30.592 30.300 0.063 0.000 0.929 77 R HN 0.617 nan 8.270 nan 0.000 0.456 78 T N 1.211 115.826 114.554 0.102 0.000 2.903 78 T HA 0.565 4.915 4.350 -0.001 0.000 0.299 78 T C -0.985 173.755 174.700 0.067 0.000 1.093 78 T CA -0.867 61.300 62.100 0.111 0.000 1.002 78 T CB 2.180 71.106 68.868 0.097 0.000 1.127 78 T HN 0.052 nan 8.240 nan 0.000 0.488 79 L N -0.956 120.273 121.223 0.010 0.000 2.303 79 L HA 1.108 5.448 4.340 -0.001 0.000 0.256 79 L C 0.082 176.803 176.870 -0.249 0.000 1.034 79 L CA -0.635 54.119 54.840 -0.144 0.000 0.832 79 L CB 1.479 43.434 42.059 -0.172 0.000 1.403 79 L HN 0.943 nan 8.230 nan 0.000 0.419 80 G N -0.846 107.771 108.800 -0.304 0.000 2.500 80 G HA2 0.666 4.626 3.960 -0.001 0.000 0.299 80 G HA3 0.666 4.626 3.960 -0.001 0.000 0.299 80 G C -1.642 173.105 174.900 -0.256 0.000 1.242 80 G CA -0.194 44.740 45.100 -0.278 0.000 0.859 80 G HN 0.791 nan 8.290 nan 0.000 0.481 81 S N -1.858 113.728 115.700 -0.189 0.000 2.667 81 S HA 0.933 5.403 4.470 -0.001 0.000 0.292 81 S C -0.127 174.410 174.600 -0.105 0.000 1.126 81 S CA -0.088 58.026 58.200 -0.143 0.000 0.881 81 S CB 1.853 64.987 63.200 -0.110 0.000 1.132 81 S HN 1.618 nan 8.310 nan 0.000 0.492 82 G N -0.350 108.407 108.800 -0.070 0.000 2.695 82 G HA2 0.635 4.595 3.960 -0.001 0.000 0.290 82 G HA3 0.635 4.595 3.960 -0.001 0.000 0.290 82 G C -2.019 172.868 174.900 -0.021 0.000 1.410 82 G CA -0.573 44.501 45.100 -0.043 0.000 0.844 82 G HN 0.638 nan 8.290 nan 0.000 0.478 83 V N 0.987 120.897 119.914 -0.007 0.000 2.525 83 V HA 0.368 4.487 4.120 -0.001 0.000 0.299 83 V C -0.124 175.976 176.094 0.011 0.000 1.034 83 V CA -0.547 61.754 62.300 0.003 0.000 0.863 83 V CB 1.530 33.358 31.823 0.009 0.000 0.999 83 V HN 0.660 nan 8.190 nan 0.000 0.423 84 I N 5.887 126.462 120.570 0.008 0.000 2.436 84 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 84 I C 1.139 177.268 176.117 0.020 0.000 1.083 84 I CA 0.083 61.388 61.300 0.008 0.000 1.372 84 I CB 0.946 38.942 38.000 -0.006 0.000 1.408 84 I HN 0.599 nan 8.210 nan 0.000 0.516 85 M N 3.918 123.543 119.600 0.041 0.000 2.545 85 M HA 0.142 4.621 4.480 -0.001 0.000 0.264 85 M C 0.128 176.455 176.300 0.044 0.000 1.155 85 M CA 0.779 56.106 55.300 0.044 0.000 1.162 85 M CB -0.971 31.664 32.600 0.058 0.000 1.330 85 M HN 0.681 nan 8.290 nan 0.000 0.479 86 D N -2.201 118.238 120.400 0.063 0.000 2.643 86 D HA 0.184 4.823 4.640 -0.001 0.000 0.283 86 D C 0.263 176.591 176.300 0.046 0.000 1.242 86 D CA -0.568 53.467 54.000 0.058 0.000 0.863 86 D CB 0.705 41.548 40.800 0.072 0.000 1.382 86 D HN -0.257 nan 8.370 nan 0.000 0.444 87 Q N -0.268 119.551 119.800 0.032 0.000 2.364 87 Q HA -0.019 4.321 4.340 -0.001 0.000 0.207 87 Q C 1.458 177.454 176.000 -0.005 0.000 0.970 87 Q CA 0.954 56.761 55.803 0.007 0.000 0.888 87 Q CB -0.135 28.607 28.738 0.007 0.000 0.951 87 Q HN 0.512 nan 8.270 nan 0.000 0.469 88 R N -0.790 119.735 120.500 0.041 0.000 2.235 88 R HA 0.011 4.350 4.340 -0.001 0.000 0.213 88 R C 1.188 177.405 176.300 -0.138 0.000 1.059 88 R CA 0.769 56.880 56.100 0.019 0.000 0.997 88 R CB 0.197 30.612 30.300 0.191 0.000 0.884 88 R HN 0.340 nan 8.270 nan 0.000 0.462 89 G N -0.649 108.073 108.800 -0.131 0.000 2.154 89 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.186 89 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.186 89 G C -0.437 174.293 174.900 -0.283 0.000 1.000 89 G CA -0.714 44.236 45.100 -0.251 0.000 0.664 89 G HN 0.225 nan 8.290 nan 0.000 0.513 90 Y N 0.203 120.467 120.300 -0.060 0.000 2.402 90 Y HA 0.607 5.157 4.550 -0.000 0.000 0.333 90 Y C 1.111 176.989 175.900 -0.037 0.000 1.076 90 Y CA -0.082 57.992 58.100 -0.042 0.000 1.299 90 Y CB 0.688 39.130 38.460 -0.029 0.000 1.197 90 Y HN 0.135 nan 8.280 nan 0.000 0.517 91 I N 5.093 125.719 120.570 0.094 0.000 2.466 91 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 91 I C -0.668 175.478 176.117 0.048 0.000 1.026 91 I CA -0.625 60.700 61.300 0.042 0.000 1.078 91 I CB 1.697 39.694 38.000 -0.005 0.000 1.249 91 I HN 0.447 nan 8.210 nan 0.000 0.429 92 I N 5.136 125.729 120.570 0.037 0.000 2.365 92 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 92 I C 0.440 176.558 176.117 0.001 0.000 1.004 92 I CA 0.328 61.644 61.300 0.026 0.000 1.311 92 I CB 1.631 39.651 38.000 0.033 0.000 1.401 92 I HN 0.603 nan 8.210 nan 0.000 0.491 93 T N 4.537 119.082 114.554 -0.014 0.000 2.591 93 T HA 0.399 4.749 4.350 -0.001 0.000 0.274 93 T C -0.844 173.815 174.700 -0.068 0.000 0.945 93 T CA -0.731 61.339 62.100 -0.051 0.000 1.087 93 T CB 1.284 70.109 68.868 -0.072 0.000 1.416 93 T HN 0.613 nan 8.240 nan 0.000 0.514 94 N N 0.984 119.592 118.700 -0.154 0.000 2.399 94 N HA 0.310 5.050 4.740 -0.001 0.000 0.295 94 N C 0.974 176.337 175.510 -0.245 0.000 1.048 94 N CA -0.696 52.225 53.050 -0.215 0.000 0.886 94 N CB 1.750 39.994 38.487 -0.404 0.000 1.185 94 N HN 0.603 nan 8.380 nan 0.000 0.487 95 K N 2.245 122.588 120.400 -0.095 0.000 2.089 95 K HA -0.275 4.045 4.320 -0.001 0.000 0.210 95 K C 1.453 178.029 176.600 -0.040 0.000 1.048 95 K CA 1.668 57.936 56.287 -0.032 0.000 0.926 95 K CB -0.199 32.325 32.500 0.041 0.000 0.714 95 K HN 0.765 nan 8.250 nan 0.000 0.448 96 H N -0.471 118.606 119.070 0.012 0.000 2.491 96 H HA -0.017 4.539 4.556 -0.001 0.000 0.290 96 H C 1.984 177.317 175.328 0.008 0.000 1.050 96 H CA 0.979 57.035 56.048 0.012 0.000 1.309 96 H CB -0.455 29.317 29.762 0.016 0.000 1.392 96 H HN 0.069 nan 8.280 nan 0.000 0.554 97 V N 2.169 121.838 119.914 -0.410 0.000 2.307 97 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 97 V C 2.472 178.507 176.094 -0.098 0.000 1.045 97 V CA 1.965 64.121 62.300 -0.239 0.000 1.024 97 V CB -0.436 31.204 31.823 -0.304 0.000 0.651 97 V HN 0.492 nan 8.190 nan 0.000 0.449 98 I N -1.831 118.687 120.570 -0.087 0.000 3.883 98 I HA 0.247 4.417 4.170 -0.001 0.000 0.326 98 I C 0.638 176.752 176.117 -0.006 0.000 1.283 98 I CA -0.469 60.809 61.300 -0.036 0.000 1.161 98 I CB -1.154 36.826 38.000 -0.034 0.000 1.012 98 I HN 0.055 nan 8.210 nan 0.000 0.421 99 N N 2.455 121.158 118.700 0.004 0.000 2.454 99 N HA -0.002 4.737 4.740 -0.001 0.000 0.260 99 N C 0.529 176.056 175.510 0.027 0.000 1.218 99 N CA 0.843 53.907 53.050 0.023 0.000 0.904 99 N CB 0.090 38.603 38.487 0.042 0.000 1.065 99 N HN 0.258 nan 8.380 nan 0.000 0.462 100 D N 0.235 120.650 120.400 0.025 0.000 3.041 100 D HA -0.201 4.439 4.640 -0.001 0.000 0.220 100 D C -1.013 175.303 176.300 0.026 0.000 1.157 100 D CA 0.902 54.917 54.000 0.025 0.000 0.876 100 D CB -1.091 39.726 40.800 0.028 0.000 1.107 100 D HN 0.590 nan 8.370 nan 0.000 0.422 101 A N 0.242 123.077 122.820 0.024 0.000 2.366 101 A HA 0.335 4.655 4.320 -0.001 0.000 0.272 101 A C 1.210 178.809 177.584 0.025 0.000 1.135 101 A CA -0.025 52.029 52.037 0.027 0.000 0.804 101 A CB 0.635 19.650 19.000 0.026 0.000 1.064 101 A HN 0.085 nan 8.150 nan 0.000 0.499 102 D N 0.227 120.643 120.400 0.027 0.000 2.137 102 D HA -0.007 4.633 4.640 -0.001 0.000 0.202 102 D C 0.611 176.925 176.300 0.024 0.000 0.970 102 D CA 1.352 55.366 54.000 0.023 0.000 0.837 102 D CB 0.344 41.157 40.800 0.022 0.000 0.981 102 D HN 0.716 nan 8.370 nan 0.000 0.475 103 Q N 0.339 120.157 119.800 0.030 0.000 2.289 103 Q HA 0.413 4.753 4.340 -0.001 0.000 0.270 103 Q C -1.544 174.484 176.000 0.047 0.000 1.038 103 Q CA -0.433 55.391 55.803 0.034 0.000 0.812 103 Q CB 1.870 30.626 28.738 0.030 0.000 1.300 103 Q HN -0.025 nan 8.270 nan 0.000 0.427 104 I N 4.779 125.377 120.570 0.047 0.000 2.321 104 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 104 I C -0.283 175.883 176.117 0.082 0.000 0.998 104 I CA -0.769 60.566 61.300 0.059 0.000 1.227 104 I CB 1.018 39.040 38.000 0.036 0.000 1.368 104 I HN 0.467 nan 8.210 nan 0.000 0.466 105 I N 6.983 127.630 120.570 0.127 0.000 2.460 105 I HA 0.431 4.601 4.170 -0.001 0.000 0.298 105 I C -0.062 176.180 176.117 0.208 0.000 0.989 105 I CA -0.800 60.599 61.300 0.164 0.000 1.173 105 I CB 1.927 40.029 38.000 0.169 0.000 1.338 105 I HN 0.168 nan 8.210 nan 0.000 0.456 106 V N 4.921 124.954 119.914 0.199 0.000 2.444 106 V HA 0.679 4.799 4.120 -0.001 0.000 0.294 106 V C 0.037 176.270 176.094 0.232 0.000 1.022 106 V CA -0.612 61.805 62.300 0.194 0.000 0.850 106 V CB 1.772 33.687 31.823 0.153 0.000 0.992 106 V HN 0.885 nan 8.190 nan 0.000 0.426 107 A N 6.006 128.961 122.820 0.225 0.000 2.304 107 A HA 0.875 5.195 4.320 -0.001 0.000 0.314 107 A C -1.012 176.661 177.584 0.147 0.000 1.187 107 A CA -0.440 51.712 52.037 0.191 0.000 0.810 107 A CB 0.815 19.973 19.000 0.263 0.000 1.183 107 A HN 0.658 nan 8.150 nan 0.000 0.487 108 L N 1.443 122.748 121.223 0.136 0.000 2.379 108 L HA 0.327 4.667 4.340 -0.001 0.000 0.269 108 L C 1.479 178.396 176.870 0.077 0.000 1.084 108 L CA -0.035 54.874 54.840 0.114 0.000 0.802 108 L CB 0.790 42.940 42.059 0.153 0.000 1.175 108 L HN 0.719 nan 8.230 nan 0.000 0.448 109 Q N 0.840 120.677 119.800 0.062 0.000 2.291 109 Q HA -0.145 4.194 4.340 -0.001 0.000 0.205 109 Q C 0.925 176.949 176.000 0.040 0.000 0.970 109 Q CA 0.947 56.778 55.803 0.047 0.000 0.876 109 Q CB -0.414 28.347 28.738 0.038 0.000 0.935 109 Q HN 0.799 nan 8.270 nan 0.000 0.455 110 D N -1.057 119.370 120.400 0.045 0.000 2.352 110 D HA 0.059 4.698 4.640 -0.001 0.000 0.232 110 D C 1.132 177.446 176.300 0.023 0.000 1.055 110 D CA 0.776 54.798 54.000 0.036 0.000 0.891 110 D CB -0.158 40.669 40.800 0.045 0.000 0.897 110 D HN 0.247 nan 8.370 nan 0.000 0.529 111 G N 0.058 108.870 108.800 0.019 0.000 2.217 111 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.246 111 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.246 111 G C 0.360 175.234 174.900 -0.044 0.000 0.990 111 G CA -0.107 44.989 45.100 -0.007 0.000 0.627 111 G HN 0.464 nan 8.290 nan 0.000 0.522 112 R N 0.018 120.493 120.500 -0.041 0.000 2.543 112 R HA 0.481 4.821 4.340 -0.001 0.000 0.277 112 R C -0.253 175.905 176.300 -0.236 0.000 1.074 112 R CA 0.115 56.110 56.100 -0.176 0.000 1.076 112 R CB 1.257 31.496 30.300 -0.101 0.000 0.993 112 R HN 0.132 nan 8.270 nan 0.000 0.459 113 V N 4.677 124.312 119.914 -0.465 0.000 2.531 113 V HA 0.467 4.587 4.120 -0.001 0.000 0.301 113 V C -0.784 174.977 176.094 -0.556 0.000 1.034 113 V CA -0.708 61.400 62.300 -0.321 0.000 0.865 113 V CB 1.259 32.978 31.823 -0.172 0.000 0.995 113 V HN 0.539 nan 8.190 nan 0.000 0.424 114 F N 1.153 121.112 119.950 0.015 0.000 2.563 114 F HA 0.520 5.047 4.527 -0.000 0.000 0.316 114 F C 0.333 176.139 175.800 0.010 0.000 1.076 114 F CA -0.771 57.232 58.000 0.004 0.000 0.921 114 F CB 1.851 40.848 39.000 -0.005 0.000 1.209 114 F HN 0.443 nan 8.300 nan 0.000 0.462 115 E N 1.411 121.727 120.200 0.194 0.000 2.313 115 E HA 0.598 4.948 4.350 -0.001 0.000 0.276 115 E C -0.998 175.665 176.600 0.104 0.000 1.031 115 E CA -0.440 56.031 56.400 0.117 0.000 0.857 115 E CB 1.049 30.793 29.700 0.072 0.000 1.040 115 E HN 0.702 nan 8.360 nan 0.000 0.408 116 A N 4.821 127.682 122.820 0.068 0.000 2.325 116 A HA 0.575 4.895 4.320 -0.001 0.000 0.333 116 A C -0.891 176.697 177.584 0.008 0.000 1.155 116 A CA -0.691 51.359 52.037 0.023 0.000 0.814 116 A CB 0.715 19.727 19.000 0.019 0.000 1.206 116 A HN 0.635 nan 8.150 nan 0.000 0.482 117 L N 2.209 123.421 121.223 -0.018 0.000 2.325 117 L HA 0.398 4.737 4.340 -0.001 0.000 0.278 117 L C -0.211 176.654 176.870 -0.009 0.000 1.023 117 L CA -0.808 54.025 54.840 -0.011 0.000 0.811 117 L CB 1.559 43.607 42.059 -0.019 0.000 1.249 117 L HN 0.580 nan 8.230 nan 0.000 0.431 118 L N 3.799 125.024 121.223 0.004 0.000 2.342 118 L HA 0.108 4.447 4.340 -0.001 0.000 0.285 118 L C 0.855 177.739 176.870 0.022 0.000 1.095 118 L CA 0.228 55.075 54.840 0.011 0.000 0.843 118 L CB 1.411 43.477 42.059 0.011 0.000 1.201 118 L HN 0.550 nan 8.230 nan 0.000 0.445 119 V N 5.123 125.060 119.914 0.039 0.000 2.548 119 V HA 0.156 4.276 4.120 -0.001 0.000 0.249 119 V C 1.188 177.313 176.094 0.052 0.000 1.055 119 V CA 1.143 63.485 62.300 0.069 0.000 1.065 119 V CB -0.684 31.230 31.823 0.151 0.000 0.681 119 V HN 0.994 nan 8.190 nan 0.000 0.462 120 G N -0.703 108.120 108.800 0.039 0.000 2.339 120 G HA2 0.431 4.390 3.960 -0.001 0.000 0.302 120 G HA3 0.431 4.390 3.960 -0.001 0.000 0.302 120 G C -0.842 174.069 174.900 0.019 0.000 1.425 120 G CA -0.014 45.101 45.100 0.025 0.000 0.899 120 G HN 0.517 nan 8.290 nan 0.000 0.619 121 S N -1.104 114.604 115.700 0.013 0.000 2.709 121 S HA 0.851 5.321 4.470 -0.001 0.000 0.302 121 S C -1.437 173.168 174.600 0.008 0.000 1.127 121 S CA -0.596 57.611 58.200 0.011 0.000 0.905 121 S CB 2.730 65.937 63.200 0.012 0.000 1.151 121 S HN 0.836 nan 8.310 nan 0.000 0.510 122 D N -0.278 120.127 120.400 0.009 0.000 2.575 122 D HA 0.459 5.098 4.640 -0.001 0.000 0.250 122 D C 0.919 177.225 176.300 0.010 0.000 1.279 122 D CA -0.297 53.705 54.000 0.003 0.000 0.925 122 D CB 1.735 42.532 40.800 -0.005 0.000 1.261 122 D HN 0.476 nan 8.370 nan 0.000 0.567 123 S N 2.923 118.628 115.700 0.007 0.000 2.402 123 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 123 S C 1.881 176.483 174.600 0.003 0.000 1.021 123 S CA 0.259 58.466 58.200 0.012 0.000 0.974 123 S CB -0.190 63.014 63.200 0.007 0.000 0.800 123 S HN 0.553 nan 8.310 nan 0.000 0.484 124 L N 2.097 123.313 121.223 -0.012 0.000 2.217 124 L HA 0.020 4.359 4.340 -0.001 0.000 0.211 124 L C 2.166 179.010 176.870 -0.043 0.000 1.107 124 L CA 1.620 56.442 54.840 -0.030 0.000 0.783 124 L CB -0.218 41.817 42.059 -0.039 0.000 0.919 124 L HN 0.661 nan 8.230 nan 0.000 0.442 125 T N -6.184 108.353 114.554 -0.029 0.000 3.084 125 T HA 0.144 4.493 4.350 -0.001 0.000 0.270 125 T C 0.707 175.421 174.700 0.023 0.000 1.008 125 T CA 0.232 62.309 62.100 -0.037 0.000 0.900 125 T CB 0.182 69.020 68.868 -0.050 0.000 1.084 125 T HN 0.233 nan 8.240 nan 0.000 0.538 126 D N 0.474 120.905 120.400 0.051 0.000 2.983 126 D HA -0.146 4.494 4.640 -0.001 0.000 0.225 126 D C -0.558 175.794 176.300 0.087 0.000 1.174 126 D CA 0.520 54.586 54.000 0.110 0.000 0.831 126 D CB -1.715 39.197 40.800 0.186 0.000 1.104 126 D HN 0.595 nan 8.370 nan 0.000 0.421 127 L N -0.219 121.030 121.223 0.044 0.000 2.307 127 L HA 0.756 5.096 4.340 -0.001 0.000 0.284 127 L C 0.487 177.365 176.870 0.012 0.000 1.023 127 L CA -0.507 54.349 54.840 0.026 0.000 0.810 127 L CB 1.780 43.852 42.059 0.021 0.000 1.231 127 L HN 0.116 nan 8.230 nan 0.000 0.423 128 A N 3.396 126.217 122.820 0.001 0.000 2.401 128 A HA 0.820 5.139 4.320 -0.001 0.000 0.310 128 A C -1.015 176.577 177.584 0.013 0.000 1.075 128 A CA -0.509 51.529 52.037 0.001 0.000 0.746 128 A CB 1.913 20.904 19.000 -0.016 0.000 1.277 128 A HN 0.372 nan 8.150 nan 0.000 0.425 129 V N 2.985 122.917 119.914 0.031 0.000 2.417 129 V HA 0.439 4.559 4.120 -0.001 0.000 0.291 129 V C -0.178 175.955 176.094 0.064 0.000 1.024 129 V CA -0.256 62.083 62.300 0.065 0.000 0.861 129 V CB 1.093 32.975 31.823 0.098 0.000 0.985 129 V HN 0.774 nan 8.190 nan 0.000 0.436 130 L N 3.687 124.940 121.223 0.049 0.000 2.334 130 L HA 0.733 5.072 4.340 -0.001 0.000 0.270 130 L C -0.357 176.482 176.870 -0.051 0.000 1.018 130 L CA -0.931 53.912 54.840 0.005 0.000 0.811 130 L CB 1.925 43.976 42.059 -0.013 0.000 1.271 130 L HN 0.498 nan 8.230 nan 0.000 0.443 131 K N 2.365 122.687 120.400 -0.129 0.000 2.507 131 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 131 K C -1.092 175.370 176.600 -0.230 0.000 0.943 131 K CA -0.364 55.740 56.287 -0.305 0.000 0.808 131 K CB 1.270 33.543 32.500 -0.377 0.000 1.142 131 K HN 0.519 nan 8.250 nan 0.000 0.426 132 I N 0.122 120.521 120.570 -0.285 0.000 2.707 132 I HA 0.627 4.797 4.170 -0.001 0.000 0.309 132 I C -0.549 175.375 176.117 -0.323 0.000 1.001 132 I CA -0.840 60.288 61.300 -0.286 0.000 1.129 132 I CB 1.989 39.742 38.000 -0.412 0.000 1.308 132 I HN 0.425 nan 8.210 nan 0.000 0.466 133 N N 3.690 122.236 118.700 -0.257 0.000 2.626 133 N HA 0.595 5.335 4.740 -0.001 0.000 0.242 133 N C -1.252 174.150 175.510 -0.180 0.000 1.005 133 N CA -0.191 52.750 53.050 -0.181 0.000 0.905 133 N CB 1.496 39.939 38.487 -0.074 0.000 1.128 133 N HN 0.887 nan 8.380 nan 0.000 0.512 134 A N 2.081 124.742 122.820 -0.265 0.000 2.337 134 A HA 0.566 4.886 4.320 -0.001 0.000 0.329 134 A C 1.050 178.619 177.584 -0.026 0.000 1.146 134 A CA -0.455 51.478 52.037 -0.174 0.000 0.800 134 A CB 0.843 19.578 19.000 -0.441 0.000 1.220 134 A HN 0.515 nan 8.150 nan 0.000 0.472 135 T N 1.785 116.382 114.554 0.072 0.000 2.623 135 T HA 0.117 4.467 4.350 -0.001 0.000 0.254 135 T C 1.455 176.178 174.700 0.038 0.000 1.075 135 T CA 1.372 63.503 62.100 0.051 0.000 1.177 135 T CB -0.631 68.277 68.868 0.067 0.000 0.869 135 T HN 1.009 nan 8.240 nan 0.000 0.403 136 G N 0.377 109.214 108.800 0.063 0.000 2.712 136 G HA2 0.431 4.391 3.960 -0.001 0.000 0.258 136 G HA3 0.431 4.391 3.960 -0.001 0.000 0.258 136 G C 0.430 175.348 174.900 0.030 0.000 1.241 136 G CA -0.255 44.874 45.100 0.048 0.000 0.923 136 G HN 0.561 nan 8.290 nan 0.000 0.548 137 G N -1.433 107.381 108.800 0.025 0.000 2.491 137 G HA2 0.410 4.369 3.960 -0.001 0.000 0.238 137 G HA3 0.410 4.369 3.960 -0.001 0.000 0.238 137 G C -0.258 174.650 174.900 0.013 0.000 1.277 137 G CA -0.425 44.682 45.100 0.013 0.000 0.851 137 G HN 0.500 nan 8.290 nan 0.000 0.573 138 L N 3.780 124.999 121.223 -0.006 0.000 2.307 138 L HA 0.360 4.700 4.340 -0.001 0.000 0.284 138 L C -1.752 175.119 176.870 0.001 0.000 1.023 138 L CA -2.031 52.802 54.840 -0.012 0.000 0.810 138 L CB 2.425 44.449 42.059 -0.059 0.000 1.231 138 L HN 0.384 nan 8.230 nan 0.000 0.423 139 P HA 0.099 nan 4.420 nan 0.000 0.271 139 P C -0.705 176.598 177.300 0.005 0.000 1.220 139 P CA -0.170 62.938 63.100 0.012 0.000 0.768 139 P CB 0.860 32.573 31.700 0.021 0.000 0.848 140 T N 0.581 115.136 114.554 0.003 0.000 2.932 140 T HA 0.500 4.849 4.350 -0.001 0.000 0.289 140 T C 0.055 174.753 174.700 -0.003 0.000 1.039 140 T CA -1.022 61.079 62.100 0.002 0.000 1.024 140 T CB 1.123 69.994 68.868 0.004 0.000 1.090 140 T HN 0.167 nan 8.240 nan 0.000 0.496 141 I N 2.783 123.350 120.570 -0.006 0.000 2.496 141 I HA 0.353 4.523 4.170 -0.001 0.000 0.285 141 I C -2.289 173.808 176.117 -0.034 0.000 1.080 141 I CA -2.206 59.082 61.300 -0.019 0.000 1.404 141 I CB 0.524 38.514 38.000 -0.018 0.000 1.403 141 I HN 0.510 nan 8.210 nan 0.000 0.539 142 P HA 0.264 nan 4.420 nan 0.000 0.267 142 P C -1.042 176.189 177.300 -0.116 0.000 1.205 142 P CA 0.330 63.391 63.100 -0.066 0.000 0.765 142 P CB 0.252 31.915 31.700 -0.062 0.000 0.828 143 I N 3.170 123.671 120.570 -0.115 0.000 2.478 143 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 143 I C -0.163 175.867 176.117 -0.146 0.000 1.042 143 I CA -0.599 60.594 61.300 -0.178 0.000 1.067 143 I CB 1.905 39.859 38.000 -0.077 0.000 1.233 143 I HN 0.188 nan 8.210 nan 0.000 0.431 144 N N 4.950 123.507 118.700 -0.238 0.000 2.558 144 N HA 0.387 5.126 4.740 -0.001 0.000 0.242 144 N C 0.568 176.078 175.510 0.001 0.000 0.979 144 N CA -0.240 52.744 53.050 -0.110 0.000 0.931 144 N CB 1.867 40.290 38.487 -0.107 0.000 1.122 144 N HN 0.734 nan 8.380 nan 0.000 0.508 145 A N 3.899 126.789 122.820 0.117 0.000 2.125 145 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 145 A C 1.839 179.536 177.584 0.188 0.000 1.156 145 A CA 1.066 53.249 52.037 0.243 0.000 0.671 145 A CB -0.015 19.071 19.000 0.143 0.000 0.794 145 A HN 0.684 nan 8.150 nan 0.000 0.459 146 R N -1.288 119.280 120.500 0.113 0.000 2.280 146 R HA 0.086 4.426 4.340 -0.001 0.000 0.195 146 R C 0.503 176.853 176.300 0.083 0.000 0.935 146 R CA -0.136 56.012 56.100 0.080 0.000 1.033 146 R CB -0.008 30.321 30.300 0.047 0.000 0.964 146 R HN 0.269 nan 8.270 nan 0.000 0.489 147 R N 1.709 122.267 120.500 0.097 0.000 2.421 147 R HA 0.063 4.403 4.340 -0.001 0.000 0.305 147 R C -0.834 175.527 176.300 0.103 0.000 1.039 147 R CA 0.172 56.312 56.100 0.066 0.000 1.003 147 R CB 0.488 30.785 30.300 -0.005 0.000 0.959 147 R HN -0.200 nan 8.270 nan 0.000 0.427 148 V N 9.066 128.967 119.914 -0.022 0.000 2.364 148 V HA 0.309 4.429 4.120 -0.001 0.000 0.272 148 V C -1.936 173.953 176.094 -0.342 0.000 1.036 148 V CA -1.910 60.299 62.300 -0.152 0.000 0.880 148 V CB 1.258 32.955 31.823 -0.210 0.000 0.991 148 V HN 0.820 nan 8.190 nan 0.000 0.460 149 P HA 0.271 nan 4.420 nan 0.000 0.271 149 P C -0.750 176.404 177.300 -0.243 0.000 1.220 149 P CA 0.150 63.178 63.100 -0.120 0.000 0.768 149 P CB 0.249 31.974 31.700 0.040 0.000 0.848 150 H N 0.804 119.904 119.070 0.050 0.000 2.622 150 H HA 0.428 4.983 4.556 -0.001 0.000 0.363 150 H C 0.176 175.521 175.328 0.029 0.000 1.151 150 H CA -1.057 55.012 56.048 0.036 0.000 1.184 150 H CB 1.146 30.925 29.762 0.028 0.000 1.643 150 H HN 0.290 nan 8.280 nan 0.000 0.531 151 I N 2.304 122.975 120.570 0.169 0.000 2.668 151 I HA 0.042 4.211 4.170 -0.001 0.000 0.285 151 I C 1.190 177.351 176.117 0.073 0.000 1.168 151 I CA 1.303 62.658 61.300 0.093 0.000 1.424 151 I CB 0.311 38.354 38.000 0.071 0.000 1.377 151 I HN 1.095 nan 8.210 nan 0.000 0.560 152 G N 3.947 112.775 108.800 0.047 0.000 2.218 152 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 152 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 152 G C -0.029 174.887 174.900 0.027 0.000 0.994 152 G CA -0.584 44.533 45.100 0.029 0.000 0.637 152 G HN 0.568 nan 8.290 nan 0.000 0.505 153 D N 1.141 121.567 120.400 0.045 0.000 2.493 153 D HA 0.376 5.016 4.640 -0.001 0.000 0.240 153 D C 1.048 177.334 176.300 -0.022 0.000 1.142 153 D CA 0.093 54.111 54.000 0.029 0.000 0.872 153 D CB 1.422 42.249 40.800 0.045 0.000 1.173 153 D HN 0.239 nan 8.370 nan 0.000 0.467 154 V N 3.266 123.146 119.914 -0.055 0.000 2.540 154 V HA 0.159 4.278 4.120 -0.001 0.000 0.297 154 V C 0.592 176.579 176.094 -0.178 0.000 1.024 154 V CA -0.056 62.150 62.300 -0.156 0.000 1.105 154 V CB 0.576 32.242 31.823 -0.262 0.000 0.938 154 V HN 0.354 nan 8.190 nan 0.000 0.482 155 V N 3.909 123.714 119.914 -0.181 0.000 2.962 155 V HA 0.714 4.833 4.120 -0.001 0.000 0.313 155 V C -0.737 175.257 176.094 -0.166 0.000 1.099 155 V CA -1.023 61.190 62.300 -0.145 0.000 0.971 155 V CB 2.088 33.865 31.823 -0.076 0.000 1.028 155 V HN 0.592 nan 8.190 nan 0.000 0.430 156 L N 2.709 123.855 121.223 -0.128 0.000 2.341 156 L HA 0.901 5.240 4.340 -0.001 0.000 0.278 156 L C 0.256 177.093 176.870 -0.055 0.000 1.005 156 L CA -0.813 53.971 54.840 -0.094 0.000 0.818 156 L CB 1.898 43.912 42.059 -0.076 0.000 1.259 156 L HN 0.948 nan 8.230 nan 0.000 0.418 157 A N 4.852 127.647 122.820 -0.043 0.000 2.292 157 A HA 0.837 5.157 4.320 -0.001 0.000 0.319 157 A C -0.564 177.006 177.584 -0.023 0.000 1.206 157 A CA -0.392 51.626 52.037 -0.031 0.000 0.835 157 A CB 0.491 19.471 19.000 -0.033 0.000 1.164 157 A HN 0.674 nan 8.150 nan 0.000 0.505 158 I N 2.367 122.925 120.570 -0.021 0.000 2.439 158 I HA 0.677 4.846 4.170 -0.001 0.000 0.285 158 I C 0.536 176.638 176.117 -0.026 0.000 1.021 158 I CA -0.212 61.077 61.300 -0.017 0.000 1.091 158 I CB 2.034 40.026 38.000 -0.012 0.000 1.242 158 I HN 0.836 nan 8.210 nan 0.000 0.439 159 G N 3.915 112.696 108.800 -0.031 0.000 2.490 159 G HA2 0.185 4.144 3.960 -0.001 0.000 0.308 159 G HA3 0.185 4.144 3.960 -0.001 0.000 0.308 159 G C -1.732 173.135 174.900 -0.054 0.000 1.286 159 G CA -0.512 44.556 45.100 -0.054 0.000 0.825 159 G HN 0.436 nan 8.290 nan 0.000 0.479 160 N N 1.688 120.334 118.700 -0.090 0.000 2.990 160 N HA 0.424 5.164 4.740 -0.001 0.000 0.288 160 N C -2.535 172.915 175.510 -0.099 0.000 1.624 160 N CA -1.755 51.248 53.050 -0.079 0.000 0.961 160 N CB 1.266 39.687 38.487 -0.111 0.000 1.259 160 N HN 0.208 nan 8.380 nan 0.000 0.489 161 P HA 0.034 nan 4.420 nan 0.000 0.271 161 P C -0.515 176.793 177.300 0.013 0.000 1.226 161 P CA 0.350 63.365 63.100 -0.142 0.000 0.765 161 P CB 0.066 31.739 31.700 -0.045 0.000 0.835 162 Y N 0.961 121.304 120.300 0.071 0.000 4.079 162 Y HA -0.316 4.234 4.550 -0.001 0.000 0.223 162 Y C 1.282 177.232 175.900 0.084 0.000 1.155 162 Y CA 0.789 58.953 58.100 0.106 0.000 1.805 162 Y CB -2.838 35.673 38.460 0.085 0.000 1.571 162 Y HN 0.461 nan 8.280 nan 0.000 0.654 163 N N -0.556 118.236 118.700 0.153 0.000 2.714 163 N HA -0.246 4.494 4.740 -0.001 0.000 0.250 163 N C 0.558 176.150 175.510 0.137 0.000 1.117 163 N CA 1.378 54.515 53.050 0.145 0.000 0.719 163 N CB -1.074 37.526 38.487 0.188 0.000 1.081 163 N HN 0.721 nan 8.380 nan 0.000 0.557 164 L N -1.428 119.874 121.223 0.131 0.000 2.201 164 L HA 0.156 4.496 4.340 -0.001 0.000 0.212 164 L C 1.543 178.463 176.870 0.082 0.000 1.105 164 L CA 0.933 55.837 54.840 0.106 0.000 0.775 164 L CB -0.507 41.619 42.059 0.112 0.000 0.913 164 L HN 0.521 nan 8.230 nan 0.000 0.440 165 G N -0.627 108.219 108.800 0.076 0.000 2.440 165 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.684 165 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.684 165 G C -0.841 174.084 174.900 0.042 0.000 1.309 165 G CA -0.788 44.351 45.100 0.064 0.000 0.931 165 G HN 0.041 nan 8.290 nan 0.000 0.612 166 Q N -0.190 119.631 119.800 0.034 0.000 2.308 166 Q HA 0.387 4.727 4.340 -0.001 0.000 0.313 166 Q C -0.226 175.787 176.000 0.022 0.000 1.075 166 Q CA 1.060 56.874 55.803 0.019 0.000 0.995 166 Q CB 0.134 28.884 28.738 0.020 0.000 1.107 166 Q HN 0.569 nan 8.270 nan 0.000 0.380 167 T N 5.456 120.019 114.554 0.015 0.000 2.848 167 T HA 0.478 4.827 4.350 -0.001 0.000 0.285 167 T C -0.704 174.003 174.700 0.013 0.000 0.995 167 T CA -0.662 61.450 62.100 0.021 0.000 0.970 167 T CB 0.750 69.634 68.868 0.028 0.000 0.976 167 T HN 0.421 nan 8.240 nan 0.000 0.441 168 I N 4.165 124.746 120.570 0.019 0.000 2.336 168 I HA 0.457 4.627 4.170 -0.001 0.000 0.292 168 I C 0.841 176.968 176.117 0.016 0.000 0.991 168 I CA -0.704 60.605 61.300 0.015 0.000 1.227 168 I CB 0.874 38.890 38.000 0.026 0.000 1.366 168 I HN 0.724 nan 8.210 nan 0.000 0.466 169 T N 3.069 117.625 114.554 0.003 0.000 2.924 169 T HA 0.581 4.930 4.350 -0.001 0.000 0.291 169 T C -0.555 174.132 174.700 -0.021 0.000 1.045 169 T CA -0.832 61.268 62.100 0.000 0.000 1.015 169 T CB 3.008 71.874 68.868 -0.003 0.000 1.103 169 T HN 0.565 nan 8.240 nan 0.000 0.496 170 Q N 0.363 120.149 119.800 -0.023 0.000 2.356 170 Q HA 0.655 4.995 4.340 -0.001 0.000 0.270 170 Q C -0.712 175.251 176.000 -0.062 0.000 1.058 170 Q CA -0.608 55.158 55.803 -0.062 0.000 0.802 170 Q CB 1.869 30.582 28.738 -0.043 0.000 1.303 170 Q HN 1.162 nan 8.270 nan 0.000 0.444 171 G N 2.380 111.125 108.800 -0.092 0.000 2.772 171 G HA2 0.621 4.580 3.960 -0.001 0.000 0.284 171 G HA3 0.621 4.580 3.960 -0.001 0.000 0.284 171 G C -1.148 173.700 174.900 -0.086 0.000 1.217 171 G CA -0.311 44.745 45.100 -0.073 0.000 0.831 171 G HN 0.721 nan 8.290 nan 0.000 0.523 172 I N -2.237 118.295 120.570 -0.062 0.000 3.145 172 I HA 0.665 4.835 4.170 -0.001 0.000 0.313 172 I C -0.743 175.354 176.117 -0.034 0.000 1.122 172 I CA -1.453 59.817 61.300 -0.049 0.000 0.987 172 I CB 2.335 40.317 38.000 -0.029 0.000 1.236 172 I HN 0.379 nan 8.210 nan 0.000 0.453 173 I N 2.691 123.253 120.570 -0.012 0.000 2.494 173 I HA 0.057 4.227 4.170 -0.001 0.000 0.289 173 I C 0.923 177.047 176.117 0.012 0.000 1.106 173 I CA 0.421 61.726 61.300 0.008 0.000 1.369 173 I CB 1.068 39.088 38.000 0.034 0.000 1.410 173 I HN 0.674 nan 8.210 nan 0.000 0.523 174 S N 4.812 120.512 115.700 0.000 0.000 2.446 174 S HA 0.285 4.755 4.470 -0.001 0.000 0.225 174 S C 0.534 175.152 174.600 0.029 0.000 1.016 174 S CA 0.380 58.580 58.200 -0.001 0.000 0.943 174 S CB 0.220 63.399 63.200 -0.035 0.000 0.786 174 S HN 0.813 nan 8.310 nan 0.000 0.508 175 A N 0.313 123.166 122.820 0.054 0.000 2.590 175 A HA 0.529 4.849 4.320 -0.001 0.000 0.294 175 A C 0.132 177.775 177.584 0.100 0.000 1.046 175 A CA -0.348 51.738 52.037 0.081 0.000 0.684 175 A CB 0.369 19.430 19.000 0.103 0.000 1.279 175 A HN 0.137 nan 8.150 nan 0.000 0.415 176 T N -1.390 113.220 114.554 0.093 0.000 3.174 176 T HA 0.586 4.936 4.350 -0.001 0.000 0.269 176 T C 0.798 175.550 174.700 0.087 0.000 1.017 176 T CA 0.714 62.867 62.100 0.088 0.000 0.899 176 T CB -0.153 68.753 68.868 0.064 0.000 1.077 176 T HN 2.556 nan 8.240 nan 0.000 0.552 177 G N 0.895 109.760 108.800 0.108 0.000 2.369 177 G HA2 0.389 4.348 3.960 -0.001 0.000 0.307 177 G HA3 0.389 4.348 3.960 -0.001 0.000 0.307 177 G C -2.124 172.826 174.900 0.085 0.000 1.327 177 G CA -1.262 43.893 45.100 0.092 0.000 0.963 177 G HN 0.315 nan 8.290 nan 0.000 0.590 178 R N -0.174 120.364 120.500 0.062 0.000 2.574 178 R HA 0.506 4.846 4.340 -0.001 0.000 0.288 178 R C 0.778 177.095 176.300 0.028 0.000 1.004 178 R CA -0.952 55.180 56.100 0.054 0.000 0.895 178 R CB 1.605 31.945 30.300 0.067 0.000 1.191 178 R HN 0.392 nan 8.270 nan 0.000 0.444 179 I N 0.603 121.188 120.570 0.026 0.000 2.333 179 I HA 0.010 4.179 4.170 -0.001 0.000 0.246 179 I C 1.400 177.524 176.117 0.012 0.000 1.106 179 I CA 1.240 62.549 61.300 0.015 0.000 1.411 179 I CB -0.588 37.421 38.000 0.015 0.000 1.082 179 I HN 0.595 nan 8.210 nan 0.000 0.420 180 G N 0.541 109.352 108.800 0.018 0.000 2.502 180 G HA2 0.511 4.471 3.960 -0.001 0.000 0.305 180 G HA3 0.511 4.471 3.960 -0.001 0.000 0.305 180 G C -0.287 174.623 174.900 0.017 0.000 1.190 180 G CA -0.618 44.492 45.100 0.016 0.000 0.933 180 G HN 0.065 nan 8.290 nan 0.000 0.503 181 L N 1.005 122.235 121.223 0.012 0.000 2.490 181 L HA 0.192 4.532 4.340 -0.001 0.000 0.274 181 L C 0.497 177.380 176.870 0.022 0.000 1.201 181 L CA 0.012 54.859 54.840 0.012 0.000 0.869 181 L CB 0.278 42.341 42.059 0.007 0.000 1.123 181 L HN 0.886 nan 8.230 nan 0.000 0.484 182 N N 1.367 120.081 118.700 0.024 0.000 2.825 182 N HA 0.442 5.181 4.740 -0.001 0.000 0.253 182 N C -2.475 173.054 175.510 0.033 0.000 1.426 182 N CA -1.316 51.759 53.050 0.041 0.000 0.851 182 N CB 1.177 39.700 38.487 0.060 0.000 1.470 182 N HN 0.057 nan 8.380 nan 0.000 0.517 183 P HA -0.094 nan 4.420 nan 0.000 0.223 183 P C 0.889 178.162 177.300 -0.046 0.000 1.144 183 P CA 1.280 64.403 63.100 0.038 0.000 0.783 183 P CB -0.067 31.720 31.700 0.145 0.000 0.771 184 T N -5.268 109.243 114.554 -0.072 0.000 3.067 184 T HA 0.183 4.533 4.350 -0.001 0.000 0.261 184 T C 1.767 176.441 174.700 -0.045 0.000 1.110 184 T CA 0.855 62.861 62.100 -0.157 0.000 1.113 184 T CB -0.902 67.822 68.868 -0.241 0.000 0.917 184 T HN 0.216 nan 8.240 nan 0.000 0.499 185 G N 1.585 110.370 108.800 -0.025 0.000 2.212 185 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.266 185 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.266 185 G C 0.244 175.125 174.900 -0.031 0.000 0.978 185 G CA 0.303 45.389 45.100 -0.023 0.000 0.632 185 G HN 0.739 nan 8.290 nan 0.000 0.537 186 R N -1.011 119.475 120.500 -0.024 0.000 2.919 186 R HA 0.639 4.979 4.340 -0.001 0.000 0.260 186 R C 0.282 176.548 176.300 -0.056 0.000 1.067 186 R CA -0.886 55.157 56.100 -0.095 0.000 1.003 186 R CB 0.792 30.925 30.300 -0.277 0.000 1.192 186 R HN 0.093 nan 8.270 nan 0.000 0.488 187 Q N 0.585 120.327 119.800 -0.097 0.000 2.214 187 Q HA 0.048 4.388 4.340 -0.001 0.000 0.229 187 Q C 0.277 176.249 176.000 -0.046 0.000 0.835 187 Q CA 0.361 56.137 55.803 -0.046 0.000 0.953 187 Q CB 0.511 29.222 28.738 -0.045 0.000 1.131 187 Q HN 0.593 nan 8.270 nan 0.000 0.501 188 N N -0.909 117.719 118.700 -0.120 0.000 2.197 188 N HA 0.062 4.802 4.740 -0.001 0.000 0.228 188 N C -0.412 175.067 175.510 -0.052 0.000 1.212 188 N CA -0.320 52.670 53.050 -0.101 0.000 0.883 188 N CB -0.155 38.240 38.487 -0.153 0.000 1.107 188 N HN -0.161 nan 8.380 nan 0.000 0.519 189 F N 1.529 121.493 119.950 0.024 0.000 2.518 189 F HA 0.273 4.799 4.527 -0.001 0.000 0.359 189 F C 1.071 176.945 175.800 0.123 0.000 1.118 189 F CA -0.631 57.418 58.000 0.082 0.000 1.287 189 F CB 0.592 39.652 39.000 0.099 0.000 1.132 189 F HN -0.092 nan 8.300 nan 0.000 0.587 190 L N 3.746 125.201 121.223 0.387 0.000 2.331 190 L HA 0.291 4.631 4.340 -0.001 0.000 0.278 190 L C 0.068 177.090 176.870 0.254 0.000 1.106 190 L CA -0.323 54.667 54.840 0.249 0.000 0.824 190 L CB 0.901 43.064 42.059 0.173 0.000 1.142 190 L HN 0.570 nan 8.230 nan 0.000 0.443 191 Q N 1.891 121.791 119.800 0.168 0.000 2.266 191 Q HA 0.527 4.867 4.340 -0.001 0.000 0.261 191 Q C -0.926 175.037 176.000 -0.061 0.000 0.985 191 Q CA -0.362 55.449 55.803 0.012 0.000 0.873 191 Q CB 2.247 31.020 28.738 0.058 0.000 1.306 191 Q HN 0.642 nan 8.270 nan 0.000 0.447 192 T N 0.425 114.879 114.554 -0.166 0.000 2.868 192 T HA 0.210 4.560 4.350 -0.001 0.000 0.306 192 T C -0.919 173.689 174.700 -0.153 0.000 1.224 192 T CA -0.551 61.478 62.100 -0.118 0.000 1.012 192 T CB 1.082 69.902 68.868 -0.080 0.000 1.221 192 T HN 0.769 nan 8.240 nan 0.000 0.499 193 D N 1.394 121.730 120.400 -0.106 0.000 2.395 193 D HA 0.272 4.911 4.640 -0.001 0.000 0.213 193 D C 0.788 177.044 176.300 -0.074 0.000 1.110 193 D CA -0.259 53.683 54.000 -0.096 0.000 0.835 193 D CB -0.176 40.579 40.800 -0.075 0.000 0.965 193 D HN 0.655 nan 8.370 nan 0.000 0.505 194 A N 0.758 123.534 122.820 -0.073 0.000 2.545 194 A HA 0.260 4.580 4.320 -0.001 0.000 0.253 194 A C 0.643 178.196 177.584 -0.052 0.000 1.074 194 A CA -0.170 51.832 52.037 -0.058 0.000 0.760 194 A CB -0.113 18.852 19.000 -0.060 0.000 1.005 194 A HN 0.175 nan 8.150 nan 0.000 0.506 195 S N 2.276 117.957 115.700 -0.033 0.000 2.575 195 S HA 0.216 4.686 4.470 -0.001 0.000 0.295 195 S C 0.087 174.675 174.600 -0.019 0.000 1.267 195 S CA 0.306 58.495 58.200 -0.019 0.000 1.074 195 S CB -0.140 63.063 63.200 0.004 0.000 0.829 195 S HN 0.479 nan 8.310 nan 0.000 0.497 196 I N 4.270 124.827 120.570 -0.022 0.000 2.466 196 I HA 0.441 4.611 4.170 -0.001 0.000 0.289 196 I C -0.025 176.081 176.117 -0.017 0.000 1.026 196 I CA -0.519 60.763 61.300 -0.031 0.000 1.078 196 I CB 1.782 39.752 38.000 -0.049 0.000 1.249 196 I HN 0.564 nan 8.210 nan 0.000 0.429 197 N N 2.471 121.144 118.700 -0.046 0.000 2.629 197 N HA 0.238 4.977 4.740 -0.001 0.000 0.279 197 N C -0.775 174.611 175.510 -0.206 0.000 1.344 197 N CA -0.750 52.252 53.050 -0.080 0.000 0.789 197 N CB 1.371 39.832 38.487 -0.043 0.000 1.508 197 N HN 0.532 nan 8.380 nan 0.000 0.516 198 H N -0.495 118.324 119.070 -0.419 0.000 3.107 198 H HA 0.248 4.804 4.556 -0.001 0.000 0.301 198 H C 1.203 176.259 175.328 -0.454 0.000 0.981 198 H CA 2.154 57.965 56.048 -0.394 0.000 1.443 198 H CB -0.243 29.299 29.762 -0.366 0.000 1.479 198 H HN 0.845 nan 8.280 nan 0.000 0.564 199 G N 3.233 111.587 108.800 -0.745 0.000 2.253 199 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.209 199 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.209 199 G C 0.338 175.063 174.900 -0.291 0.000 0.997 199 G CA 0.025 44.827 45.100 -0.496 0.000 0.640 199 G HN 0.719 nan 8.290 nan 0.000 0.496 203 G N 0.093 108.873 108.800 -0.033 0.000 2.535 203 G HA2 0.713 4.673 3.960 -0.001 0.000 0.303 203 G HA3 0.713 4.673 3.960 -0.001 0.000 0.303 203 G C 0.129 175.026 174.900 -0.005 0.000 1.237 203 G CA 0.229 45.313 45.100 -0.027 0.000 0.986 203 G HN 0.957 nan 8.290 nan 0.000 0.494 204 A N -0.899 121.917 122.820 -0.007 0.000 2.327 204 A HA 0.612 4.932 4.320 -0.001 0.000 0.283 204 A C -0.745 176.837 177.584 -0.003 0.000 1.127 204 A CA -0.368 51.669 52.037 0.000 0.000 0.810 204 A CB 1.098 20.093 19.000 -0.008 0.000 1.066 204 A HN 0.764 nan 8.150 nan 0.000 0.492 205 L N 3.975 125.202 121.223 0.007 0.000 2.294 205 L HA 0.615 4.955 4.340 -0.001 0.000 0.283 205 L C -0.242 176.618 176.870 -0.016 0.000 1.015 205 L CA -0.307 54.532 54.840 -0.003 0.000 0.831 205 L CB 1.493 43.562 42.059 0.017 0.000 1.217 205 L HN 0.716 nan 8.230 nan 0.000 0.420 206 V N 2.307 122.197 119.914 -0.039 0.000 2.919 206 V HA 0.754 4.873 4.120 -0.001 0.000 0.316 206 V C -0.208 175.845 176.094 -0.069 0.000 1.077 206 V CA -0.757 61.508 62.300 -0.059 0.000 0.977 206 V CB 1.747 33.536 31.823 -0.056 0.000 1.039 206 V HN 0.870 nan 8.190 nan 0.000 0.441 207 N N 1.345 120.001 118.700 -0.074 0.000 2.431 207 N HA 0.213 4.952 4.740 -0.001 0.000 0.289 207 N C 1.191 176.663 175.510 -0.064 0.000 1.277 207 N CA 0.042 53.049 53.050 -0.072 0.000 0.972 207 N CB 0.228 38.684 38.487 -0.051 0.000 1.143 207 N HN 0.974 nan 8.380 nan 0.000 0.578 208 S N -1.393 114.279 115.700 -0.046 0.000 2.547 208 S HA -0.015 4.455 4.470 -0.001 0.000 0.235 208 S C 1.342 175.976 174.600 0.057 0.000 0.980 208 S CA 0.320 58.539 58.200 0.032 0.000 0.941 208 S CB -0.768 62.504 63.200 0.120 0.000 0.763 208 S HN 0.526 nan 8.310 nan 0.000 0.532 209 L N 0.245 121.476 121.223 0.014 0.000 2.607 209 L HA 0.409 4.749 4.340 -0.001 0.000 0.228 209 L C 1.844 178.707 176.870 -0.011 0.000 1.123 209 L CA 0.284 55.128 54.840 0.007 0.000 0.890 209 L CB -0.570 41.485 42.059 -0.006 0.000 1.103 209 L HN 0.530 nan 8.230 nan 0.000 0.468 210 G N 0.551 109.338 108.800 -0.021 0.000 2.157 210 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.248 210 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.248 210 G C 0.033 174.892 174.900 -0.067 0.000 0.979 210 G CA -0.238 44.842 45.100 -0.033 0.000 0.650 210 G HN 0.465 nan 8.290 nan 0.000 0.529 211 E N 0.016 120.159 120.200 -0.095 0.000 2.259 211 E HA 0.458 4.808 4.350 -0.001 0.000 0.281 211 E C 0.396 176.866 176.600 -0.216 0.000 1.037 211 E CA -0.811 55.488 56.400 -0.169 0.000 0.854 211 E CB 1.513 31.099 29.700 -0.190 0.000 1.051 211 E HN 0.264 nan 8.360 nan 0.000 0.409 212 L N 4.062 125.123 121.223 -0.271 0.000 2.513 212 L HA -0.071 4.268 4.340 -0.001 0.000 0.272 212 L C 0.535 177.203 176.870 -0.337 0.000 1.187 212 L CA 0.683 55.382 54.840 -0.235 0.000 0.895 212 L CB 0.340 42.297 42.059 -0.169 0.000 1.147 212 L HN 0.724 nan 8.230 nan 0.000 0.483 213 M N 3.494 123.051 119.600 -0.072 0.000 2.691 213 M HA 0.414 4.893 4.480 -0.001 0.000 0.261 213 M C 0.824 177.293 176.300 0.282 0.000 1.227 213 M CA 0.783 56.157 55.300 0.124 0.000 1.197 213 M CB -0.435 32.207 32.600 0.069 0.000 1.294 213 M HN 0.693 nan 8.290 nan 0.000 0.508 214 G N 0.094 108.993 108.800 0.166 0.000 2.606 214 G HA2 0.553 4.513 3.960 -0.001 0.000 0.300 214 G HA3 0.553 4.513 3.960 -0.001 0.000 0.300 214 G C -1.581 173.390 174.900 0.119 0.000 1.360 214 G CA -0.586 44.618 45.100 0.173 0.000 0.783 214 G HN -0.002 nan 8.290 nan 0.000 0.484 215 I N 1.981 122.625 120.570 0.123 0.000 2.330 215 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 215 I C -0.533 175.650 176.117 0.110 0.000 1.001 215 I CA -1.250 60.107 61.300 0.095 0.000 1.193 215 I CB 1.018 39.070 38.000 0.087 0.000 1.345 215 I HN 0.294 nan 8.210 nan 0.000 0.461 216 N N 4.925 123.668 118.700 0.072 0.000 2.468 216 N HA 0.153 4.893 4.740 -0.001 0.000 0.265 216 N C 0.732 176.297 175.510 0.092 0.000 1.199 216 N CA 0.315 53.404 53.050 0.066 0.000 0.928 216 N CB 1.383 39.881 38.487 0.019 0.000 1.059 216 N HN 0.571 nan 8.380 nan 0.000 0.467 217 T N 1.085 115.711 114.554 0.120 0.000 3.176 217 T HA 0.284 4.634 4.350 -0.001 0.000 0.259 217 T C 0.587 175.351 174.700 0.105 0.000 0.978 217 T CA 0.200 62.408 62.100 0.179 0.000 1.050 217 T CB 0.556 69.583 68.868 0.266 0.000 1.136 217 T HN 0.225 nan 8.240 nan 0.000 0.465 218 L N 0.348 121.596 121.223 0.042 0.000 2.327 218 L HA 0.784 5.124 4.340 -0.001 0.000 0.258 218 L C -0.900 176.024 176.870 0.090 0.000 1.024 218 L CA -0.814 54.045 54.840 0.030 0.000 0.825 218 L CB 2.403 44.434 42.059 -0.048 0.000 1.386 218 L HN 0.034 nan 8.230 nan 0.000 0.417 219 S N 0.031 115.783 115.700 0.086 0.000 2.547 219 S HA 0.509 4.979 4.470 -0.001 0.000 0.281 219 S C -1.100 173.590 174.600 0.149 0.000 1.118 219 S CA -0.498 57.740 58.200 0.065 0.000 0.947 219 S CB 0.927 64.144 63.200 0.027 0.000 1.053 219 S HN 0.352 nan 8.310 nan 0.000 0.482 220 F N 4.198 124.189 119.950 0.069 0.000 2.506 220 F HA 0.138 4.665 4.527 -0.001 0.000 0.369 220 F C 1.254 177.083 175.800 0.048 0.000 1.114 220 F CA -0.071 57.998 58.000 0.115 0.000 1.121 220 F CB 0.589 39.644 39.000 0.090 0.000 1.104 220 F HN 0.752 nan 8.300 nan 0.000 0.564 221 D N 2.767 123.192 120.400 0.041 0.000 2.301 221 D HA -0.026 4.614 4.640 -0.001 0.000 0.206 221 D C 1.066 177.428 176.300 0.103 0.000 0.979 221 D CA 0.027 54.064 54.000 0.063 0.000 0.874 221 D CB -0.223 40.571 40.800 -0.010 0.000 0.968 221 D HN 0.304 nan 8.370 nan 0.000 0.510 226 G N 1.322 110.146 108.800 0.041 0.000 2.326 226 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.286 226 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.286 226 G C -0.178 174.752 174.900 0.050 0.000 1.096 226 G CA 0.387 45.517 45.100 0.051 0.000 1.003 226 G HN 0.526 nan 8.290 nan 0.000 0.503 227 E N 0.377 120.607 120.200 0.050 0.000 2.383 227 E HA 0.509 4.859 4.350 -0.001 0.000 0.264 227 E C 0.841 177.473 176.600 0.053 0.000 1.050 227 E CA 0.060 56.483 56.400 0.038 0.000 0.896 227 E CB 0.385 30.097 29.700 0.020 0.000 0.982 227 E HN 0.164 nan 8.360 nan 0.000 0.424 228 T N 7.251 121.830 114.554 0.041 0.000 2.743 228 T HA 0.260 4.610 4.350 -0.001 0.000 0.290 228 T C -2.168 172.555 174.700 0.038 0.000 0.908 228 T CA -1.031 61.099 62.100 0.050 0.000 1.092 228 T CB 0.290 69.181 68.868 0.038 0.000 0.882 228 T HN 0.350 nan 8.240 nan 0.000 0.531 229 P HA 0.320 nan 4.420 nan 0.000 0.279 229 P C -0.389 176.913 177.300 0.004 0.000 1.239 229 P CA -0.521 62.584 63.100 0.009 0.000 0.789 229 P CB 0.809 32.547 31.700 0.063 0.000 0.933 230 E N 1.160 121.336 120.200 -0.040 0.000 2.210 230 E HA 0.445 4.795 4.350 -0.001 0.000 0.266 230 E C 0.176 176.740 176.600 -0.061 0.000 0.883 230 E CA -0.738 55.643 56.400 -0.033 0.000 0.761 230 E CB 0.747 30.432 29.700 -0.026 0.000 1.156 230 E HN 0.707 nan 8.360 nan 0.000 0.412 231 G N 4.629 113.395 108.800 -0.057 0.000 2.198 231 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.257 231 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.257 231 G C -0.067 174.753 174.900 -0.134 0.000 1.042 231 G CA 0.381 45.432 45.100 -0.082 0.000 0.791 231 G HN 0.518 nan 8.290 nan 0.000 0.502 232 I N 1.059 121.536 120.570 -0.156 0.000 2.437 232 I HA 0.576 4.746 4.170 -0.001 0.000 0.279 232 I C 0.772 176.635 176.117 -0.424 0.000 1.028 232 I CA -0.335 60.797 61.300 -0.279 0.000 1.142 232 I CB 1.429 39.302 38.000 -0.212 0.000 1.266 232 I HN 0.207 nan 8.210 nan 0.000 0.461 233 G N 5.012 113.460 108.800 -0.586 0.000 2.533 233 G HA2 0.809 4.768 3.960 -0.001 0.000 0.304 233 G HA3 0.809 4.768 3.960 -0.001 0.000 0.304 233 G C -1.426 172.967 174.900 -0.844 0.000 1.263 233 G CA -0.373 44.394 45.100 -0.556 0.000 0.964 233 G HN 0.249 nan 8.290 nan 0.000 0.479 234 F N 0.037 119.886 119.950 -0.168 0.000 2.556 234 F HA 0.752 5.279 4.527 -0.000 0.000 0.314 234 F C 0.393 176.104 175.800 -0.148 0.000 1.106 234 F CA -0.882 56.942 58.000 -0.294 0.000 0.911 234 F CB 2.713 41.210 39.000 -0.839 0.000 1.190 234 F HN 0.679 nan 8.300 nan 0.000 0.448 235 A N 3.199 126.150 122.820 0.217 0.000 2.386 235 A HA 0.793 5.112 4.320 -0.001 0.000 0.311 235 A C -0.988 176.853 177.584 0.428 0.000 1.068 235 A CA -0.719 51.471 52.037 0.256 0.000 0.743 235 A CB 0.995 20.089 19.000 0.156 0.000 1.258 235 A HN 0.605 nan 8.150 nan 0.000 0.429 236 I N 3.438 124.214 120.570 0.343 0.000 2.452 236 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 236 I C -1.990 174.213 176.117 0.144 0.000 1.079 236 I CA -1.760 59.671 61.300 0.218 0.000 1.387 236 I CB 0.436 38.518 38.000 0.136 0.000 1.404 236 I HN 0.387 nan 8.210 nan 0.000 0.522 237 P HA -0.003 nan 4.420 nan 0.000 0.268 237 P C 0.808 178.106 177.300 -0.003 0.000 1.205 237 P CA -0.129 62.997 63.100 0.044 0.000 0.771 237 P CB 0.314 31.983 31.700 -0.051 0.000 0.858 238 F N 2.332 122.287 119.950 0.009 0.000 2.202 238 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 238 F C 1.746 177.540 175.800 -0.010 0.000 1.082 238 F CA 1.228 59.228 58.000 0.000 0.000 1.313 238 F CB -1.505 37.493 39.000 -0.003 0.000 1.024 238 F HN 0.153 nan 8.300 nan 0.000 0.495 239 Q N 0.912 120.219 119.800 -0.822 0.000 2.079 239 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 239 Q C 2.163 178.017 176.000 -0.242 0.000 0.974 239 Q CA 1.615 57.077 55.803 -0.568 0.000 0.840 239 Q CB -0.693 27.660 28.738 -0.642 0.000 0.898 239 Q HN 0.544 nan 8.270 nan 0.000 0.430 240 L N 0.431 121.531 121.223 -0.205 0.000 2.056 240 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 240 L C 2.059 178.889 176.870 -0.068 0.000 1.078 240 L CA 2.012 56.780 54.840 -0.121 0.000 0.749 240 L CB -0.904 41.085 42.059 -0.117 0.000 0.901 240 L HN 0.190 nan 8.230 nan 0.000 0.433 241 A N -1.664 121.136 122.820 -0.032 0.000 1.933 241 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 241 A C 2.252 179.843 177.584 0.013 0.000 1.175 241 A CA 2.187 54.230 52.037 0.011 0.000 0.628 241 A CB -1.167 17.868 19.000 0.059 0.000 0.814 241 A HN 0.509 nan 8.150 nan 0.000 0.444 242 T N -0.026 114.541 114.554 0.021 0.000 2.708 242 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 242 T C 1.973 176.661 174.700 -0.020 0.000 1.037 242 T CA 1.719 63.830 62.100 0.018 0.000 1.146 242 T CB -0.189 68.708 68.868 0.049 0.000 0.865 242 T HN 0.516 nan 8.240 nan 0.000 0.435 243 K N 0.409 120.786 120.400 -0.038 0.000 2.009 243 K HA -0.055 4.264 4.320 -0.001 0.000 0.210 243 K C 2.256 178.829 176.600 -0.045 0.000 1.049 243 K CA 1.124 57.383 56.287 -0.047 0.000 0.929 243 K CB -0.298 32.166 32.500 -0.059 0.000 0.714 243 K HN 0.208 nan 8.250 nan 0.000 0.440 244 I N 1.502 122.048 120.570 -0.040 0.000 2.208 244 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 244 I C 2.455 178.553 176.117 -0.032 0.000 1.097 244 I CA 1.435 62.715 61.300 -0.034 0.000 1.363 244 I CB -0.961 37.022 38.000 -0.028 0.000 1.051 244 I HN 0.346 nan 8.210 nan 0.000 0.413 245 M N 0.603 120.186 119.600 -0.029 0.000 2.080 245 M HA -0.259 4.221 4.480 -0.001 0.000 0.260 245 M C 1.694 177.943 176.300 -0.084 0.000 1.068 245 M CA 2.025 57.301 55.300 -0.040 0.000 1.109 245 M CB -0.271 32.312 32.600 -0.027 0.000 1.342 245 M HN 0.109 nan 8.290 nan 0.000 0.405 246 D N 0.488 120.838 120.400 -0.084 0.000 2.178 246 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 246 D C 1.876 178.122 176.300 -0.090 0.000 0.980 246 D CA 1.226 55.163 54.000 -0.105 0.000 0.842 246 D CB -0.176 40.576 40.800 -0.079 0.000 0.948 246 D HN 0.457 nan 8.370 nan 0.000 0.472 247 K N -0.078 120.283 120.400 -0.064 0.000 2.167 247 K HA 0.078 4.398 4.320 -0.001 0.000 0.203 247 K C 2.200 178.773 176.600 -0.044 0.000 1.052 247 K CA 0.289 56.546 56.287 -0.050 0.000 0.956 247 K CB 0.100 32.576 32.500 -0.039 0.000 0.735 247 K HN 0.159 nan 8.250 nan 0.000 0.451 248 L N 0.786 121.984 121.223 -0.042 0.000 2.109 248 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 248 L C 2.266 179.121 176.870 -0.025 0.000 1.086 248 L CA 0.883 55.709 54.840 -0.023 0.000 0.760 248 L CB -0.368 41.687 42.059 -0.007 0.000 0.910 248 L HN 0.131 nan 8.230 nan 0.000 0.437 249 I N -0.124 120.398 120.570 -0.081 0.000 2.226 249 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 249 I C 2.441 178.513 176.117 -0.074 0.000 1.100 249 I CA 0.973 62.193 61.300 -0.133 0.000 1.374 249 I CB -0.197 37.575 38.000 -0.379 0.000 1.057 249 I HN 0.168 nan 8.210 nan 0.000 0.413 250 R N 0.831 121.289 120.500 -0.070 0.000 2.369 250 R HA -0.140 4.199 4.340 -0.001 0.000 0.200 250 R C 0.594 176.882 176.300 -0.021 0.000 1.046 250 R CA 0.730 56.804 56.100 -0.043 0.000 1.057 250 R CB -0.562 29.711 30.300 -0.045 0.000 0.888 250 R HN 0.305 nan 8.270 nan 0.000 0.474 251 D N -2.712 117.681 120.400 -0.012 0.000 3.821 251 D HA -0.200 4.440 4.640 -0.001 0.000 0.204 251 D C 0.380 176.678 176.300 -0.004 0.000 1.303 251 D CA 2.176 56.176 54.000 0.001 0.000 2.340 251 D CB -1.609 39.194 40.800 0.005 0.000 1.233 251 D HN 0.477 nan 8.370 nan 0.000 0.420 252 G N 0.819 109.613 108.800 -0.009 0.000 2.432 252 G HA2 0.374 4.334 3.960 -0.001 0.000 0.239 252 G HA3 0.374 4.334 3.960 -0.001 0.000 0.239 252 G C 0.248 175.140 174.900 -0.014 0.000 1.291 252 G CA 1.051 46.145 45.100 -0.011 0.000 0.863 252 G HN 0.565 nan 8.290 nan 0.000 0.560 253 R N 0.000 120.493 120.500 -0.012 0.000 2.786 253 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 253 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 253 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535